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 1y4t_1_A DATA FIRST_RESID 5 DATA SEQUENCE SELNIYSARH YNADFEIIKK FEEKTGIKVN HTQAKASELI KRLSLEGSNS DATA SEQUENCE PADIFITADI SNLTEAKNLG LLSPVSSKYL EEFIPAHLRD KDKEWFAITK DATA SEQUENCE RARIIAYNKN TNIDISKMKN YEDLAKAEFK GEIVMRSATA PYSKTLLASI DATA SEQUENCE IANDGNKEAK AWAKGVLENL ATNPKGGDRD QARQVFAGEA KFAVMNTYYI DATA SEQUENCE GLLKNSKNPK DVEVGNSLGI IFPNQDNRGT HINISGIAMT KSSKNQDAAK DATA SEQUENCE KFMEFMLSPE IQKILTDSNY EFPIRNDVEL SQTVKDFGTF KEDQIPVSKI DATA SEQUENCE AENIKEAVKI YDEVGFR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.016 0.000 1.055 5 S CA 0.000 58.211 58.200 0.018 0.000 1.107 5 S CB 0.000 63.212 63.200 0.019 0.000 0.593 6 E N 1.602 121.814 120.200 0.021 0.000 2.251 6 E HA 0.426 4.771 4.350 -0.009 0.000 0.194 6 E C -0.096 176.519 176.600 0.025 0.000 0.964 6 E CA 0.367 56.780 56.400 0.022 0.000 0.868 6 E CB 0.502 30.215 29.700 0.022 0.000 0.828 6 E HN 0.573 nan 8.360 nan 0.000 0.481 7 L N 1.184 122.419 121.223 0.019 0.000 2.439 7 L HA 0.427 4.762 4.340 -0.009 0.000 0.270 7 L C -1.815 175.018 176.870 -0.060 0.000 0.972 7 L CA -0.527 54.296 54.840 -0.028 0.000 0.836 7 L CB 1.680 43.708 42.059 -0.052 0.000 1.255 7 L HN -0.162 nan 8.230 nan 0.000 0.404 8 N N 6.667 125.326 118.700 -0.069 0.000 2.469 8 N HA 0.490 5.225 4.740 -0.009 0.000 0.253 8 N C -1.013 174.454 175.510 -0.070 0.000 0.970 8 N CA -0.150 52.876 53.050 -0.040 0.000 0.940 8 N CB 1.930 40.393 38.487 -0.040 0.000 1.128 8 N HN 0.536 nan 8.380 nan 0.000 0.503 9 I N 2.708 123.285 120.570 0.011 0.000 2.378 9 I HA 0.244 4.409 4.170 -0.009 0.000 0.291 9 I C -0.763 175.581 176.117 0.378 0.000 0.992 9 I CA -0.779 60.556 61.300 0.057 0.000 1.154 9 I CB 0.947 38.881 38.000 -0.110 0.000 1.315 9 I HN 0.218 nan 8.210 nan 0.000 0.448 10 Y N 4.346 124.737 120.300 0.152 0.000 2.385 10 Y HA 0.404 4.951 4.550 -0.005 0.000 0.341 10 Y C 0.414 176.486 175.900 0.288 0.000 0.965 10 Y CA -1.043 57.183 58.100 0.209 0.000 1.180 10 Y CB 1.644 40.230 38.460 0.210 0.000 1.139 10 Y HN 0.404 nan 8.280 nan 0.000 0.502 11 S N 1.766 117.676 115.700 0.349 0.000 2.557 11 S HA 0.728 5.193 4.470 -0.009 0.000 0.291 11 S C 0.306 175.005 174.600 0.166 0.000 1.116 11 S CA -0.143 58.208 58.200 0.251 0.000 0.992 11 S CB 1.122 64.522 63.200 0.332 0.000 1.028 11 S HN 0.705 nan 8.310 nan 0.000 0.484 12 A N 4.604 127.498 122.820 0.123 0.000 2.275 12 A HA 0.338 4.652 4.320 -0.009 0.000 0.212 12 A C 0.981 178.647 177.584 0.137 0.000 1.201 12 A CA -0.087 52.016 52.037 0.110 0.000 0.843 12 A CB -0.057 19.004 19.000 0.102 0.000 0.873 12 A HN 0.799 nan 8.150 nan 0.000 0.492 13 R N 0.817 121.364 120.500 0.078 0.000 2.827 13 R HA 0.218 4.553 4.340 -0.009 0.000 0.269 13 R C -0.119 176.055 176.300 -0.211 0.000 1.048 13 R CA 0.522 56.568 56.100 -0.090 0.000 1.173 13 R CB 0.076 30.390 30.300 0.023 0.000 1.070 13 R HN 0.668 nan 8.270 nan 0.000 0.498 14 H N 0.164 118.768 119.070 -0.777 0.000 2.947 14 H HA 0.199 4.752 4.556 -0.006 0.000 0.222 14 H C -1.360 173.591 175.328 -0.627 0.000 1.414 14 H CA -0.407 55.297 56.048 -0.574 0.000 1.224 14 H CB -0.385 29.146 29.762 -0.385 0.000 2.100 14 H HN 0.492 nan 8.280 nan 0.000 0.524 15 Y N 0.311 120.539 120.300 -0.121 0.000 2.406 15 Y HA 0.273 4.819 4.550 -0.006 0.000 0.340 15 Y C 1.002 176.743 175.900 -0.264 0.000 0.975 15 Y CA -0.928 57.084 58.100 -0.146 0.000 1.056 15 Y CB 1.646 39.976 38.460 -0.217 0.000 1.210 15 Y HN 0.095 nan 8.280 nan 0.000 0.448 16 N N 1.612 120.305 118.700 -0.012 0.000 2.289 16 N HA -0.192 4.543 4.740 -0.009 0.000 0.184 16 N C 1.819 177.270 175.510 -0.097 0.000 1.016 16 N CA 0.898 53.895 53.050 -0.088 0.000 0.872 16 N CB 0.082 38.667 38.487 0.163 0.000 0.973 16 N HN 0.808 nan 8.380 nan 0.000 0.433 17 A N 1.248 124.047 122.820 -0.035 0.000 2.019 17 A HA -0.175 4.140 4.320 -0.009 0.000 0.219 17 A C 1.476 179.023 177.584 -0.060 0.000 1.164 17 A CA 1.497 53.510 52.037 -0.041 0.000 0.644 17 A CB -0.188 18.752 19.000 -0.100 0.000 0.805 17 A HN 0.139 nan 8.150 nan 0.000 0.449 18 D N -0.752 119.567 120.400 -0.136 0.000 2.219 18 D HA -0.082 4.553 4.640 -0.009 0.000 0.205 18 D C 1.459 177.755 176.300 -0.006 0.000 0.970 18 D CA 0.792 54.733 54.000 -0.097 0.000 0.851 18 D CB -0.433 40.302 40.800 -0.109 0.000 0.943 18 D HN 0.642 nan 8.370 nan 0.000 0.488 19 F N 1.026 121.048 119.950 0.120 0.000 2.134 19 F HA -0.125 4.396 4.527 -0.010 0.000 0.299 19 F C 2.506 178.366 175.800 0.100 0.000 1.097 19 F CA 0.766 58.836 58.000 0.117 0.000 1.264 19 F CB -0.087 38.983 39.000 0.117 0.000 1.001 19 F HN -0.040 nan 8.300 nan 0.000 0.479 20 E N 1.180 121.537 120.200 0.262 0.000 2.077 20 E HA -0.215 4.129 4.350 -0.009 0.000 0.193 20 E C 2.186 178.889 176.600 0.173 0.000 0.989 20 E CA 1.327 57.832 56.400 0.176 0.000 0.800 20 E CB -0.184 29.583 29.700 0.111 0.000 0.746 20 E HN 0.442 nan 8.360 nan 0.000 0.452 21 I N 0.946 121.609 120.570 0.154 0.000 2.179 21 I HA -0.278 3.887 4.170 -0.009 0.000 0.242 21 I C 2.252 178.569 176.117 0.333 0.000 1.088 21 I CA 0.549 61.965 61.300 0.193 0.000 1.357 21 I CB -0.237 37.816 38.000 0.089 0.000 1.051 21 I HN 0.240 nan 8.210 nan 0.000 0.409 22 I N 0.999 121.740 120.570 0.285 0.000 2.179 22 I HA -0.299 3.866 4.170 -0.009 0.000 0.242 22 I C 2.521 178.809 176.117 0.285 0.000 1.088 22 I CA 1.626 63.110 61.300 0.307 0.000 1.357 22 I CB -1.269 36.849 38.000 0.196 0.000 1.051 22 I HN 0.250 nan 8.210 nan 0.000 0.409 23 K N 1.082 121.617 120.400 0.225 0.000 2.063 23 K HA -0.267 4.048 4.320 -0.009 0.000 0.208 23 K C 2.171 178.857 176.600 0.142 0.000 1.048 23 K CA 1.819 58.201 56.287 0.159 0.000 0.928 23 K CB -0.019 32.562 32.500 0.135 0.000 0.713 23 K HN -0.051 nan 8.250 nan 0.000 0.442 24 K N 0.182 120.700 120.400 0.196 0.000 2.063 24 K HA -0.175 4.140 4.320 -0.009 0.000 0.208 24 K C 1.801 178.461 176.600 0.100 0.000 1.048 24 K CA 1.599 58.013 56.287 0.211 0.000 0.928 24 K CB -0.511 32.194 32.500 0.341 0.000 0.713 24 K HN 0.209 nan 8.250 nan 0.000 0.442 25 F N 1.604 121.461 119.950 -0.155 0.000 2.134 25 F HA -0.115 4.407 4.527 -0.008 0.000 0.299 25 F C 1.733 177.356 175.800 -0.294 0.000 1.097 25 F CA 1.766 59.379 58.000 -0.645 0.000 1.264 25 F CB -0.125 38.611 39.000 -0.440 0.000 1.001 25 F HN 0.159 nan 8.300 nan 0.000 0.479 26 E N 0.002 120.168 120.200 -0.056 0.000 2.051 26 E HA -0.229 4.116 4.350 -0.009 0.000 0.192 26 E C 2.107 178.609 176.600 -0.164 0.000 0.991 26 E CA 1.629 57.969 56.400 -0.100 0.000 0.799 26 E CB -0.304 29.416 29.700 0.034 0.000 0.748 26 E HN 0.577 nan 8.360 nan 0.000 0.449 27 E N 0.797 120.936 120.200 -0.102 0.000 2.110 27 E HA -0.199 4.146 4.350 -0.009 0.000 0.193 27 E C 2.070 178.587 176.600 -0.138 0.000 0.988 27 E CA 0.816 57.165 56.400 -0.086 0.000 0.804 27 E CB -0.021 29.663 29.700 -0.027 0.000 0.745 27 E HN 0.094 nan 8.360 nan 0.000 0.458 28 K N 0.505 120.776 120.400 -0.215 0.000 2.062 28 K HA -0.103 4.211 4.320 -0.009 0.000 0.205 28 K C 2.068 178.489 176.600 -0.299 0.000 1.051 28 K CA 1.791 57.936 56.287 -0.237 0.000 0.941 28 K CB 0.107 32.440 32.500 -0.279 0.000 0.719 28 K HN 0.172 nan 8.250 nan 0.000 0.440 29 T N -4.365 109.910 114.554 -0.465 0.000 3.001 29 T HA 0.233 4.578 4.350 -0.009 0.000 0.251 29 T C 1.274 175.799 174.700 -0.291 0.000 1.040 29 T CA 0.479 62.315 62.100 -0.441 0.000 0.985 29 T CB 0.662 69.077 68.868 -0.756 0.000 1.011 29 T HN 0.363 nan 8.240 nan 0.000 0.509 30 G N 1.743 110.396 108.800 -0.245 0.000 2.189 30 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.267 30 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.267 30 G C 0.037 174.866 174.900 -0.120 0.000 0.975 30 G CA 0.295 45.308 45.100 -0.146 0.000 0.644 30 G HN 0.675 nan 8.290 nan 0.000 0.537 31 I N 0.825 121.296 120.570 -0.165 0.000 2.395 31 I HA 0.272 4.437 4.170 -0.009 0.000 0.289 31 I C 0.795 176.916 176.117 0.007 0.000 1.023 31 I CA -0.405 60.860 61.300 -0.058 0.000 1.350 31 I CB 1.299 39.294 38.000 -0.008 0.000 1.409 31 I HN 0.018 nan 8.210 nan 0.000 0.507 32 K N 5.754 126.171 120.400 0.028 0.000 2.234 32 K HA 0.445 4.760 4.320 -0.009 0.000 0.282 32 K C -1.076 175.565 176.600 0.068 0.000 1.039 32 K CA -0.481 55.834 56.287 0.046 0.000 0.928 32 K CB 1.100 33.616 32.500 0.028 0.000 1.039 32 K HN 0.382 nan 8.250 nan 0.000 0.470 33 V N 4.529 124.491 119.914 0.080 0.000 2.427 33 V HA 0.204 4.319 4.120 -0.009 0.000 0.286 33 V C -0.431 175.697 176.094 0.057 0.000 1.034 33 V CA -0.964 61.361 62.300 0.041 0.000 0.893 33 V CB 1.448 33.277 31.823 0.010 0.000 0.982 33 V HN 0.759 nan 8.190 nan 0.000 0.452 34 N N 3.004 121.735 118.700 0.053 0.000 2.501 34 N HA 0.265 5.000 4.740 -0.009 0.000 0.245 34 N C -0.667 174.940 175.510 0.161 0.000 0.974 34 N CA -0.268 52.840 53.050 0.097 0.000 0.941 34 N CB 0.876 39.410 38.487 0.078 0.000 1.122 34 N HN 0.820 nan 8.380 nan 0.000 0.507 35 H N 1.475 120.587 119.070 0.069 0.000 2.597 35 H HA 0.287 4.839 4.556 -0.007 0.000 0.303 35 H C -0.720 174.670 175.328 0.103 0.000 1.057 35 H CA -0.313 55.790 56.048 0.091 0.000 1.261 35 H CB 0.761 30.604 29.762 0.134 0.000 1.397 35 H HN 0.216 nan 8.280 nan 0.000 0.461 36 T N 5.629 120.271 114.554 0.147 0.000 2.771 36 T HA 0.188 4.533 4.350 -0.009 0.000 0.281 36 T C -0.299 174.335 174.700 -0.110 0.000 0.982 36 T CA -0.610 61.474 62.100 -0.027 0.000 0.978 36 T CB 1.408 70.243 68.868 -0.055 0.000 0.930 36 T HN 0.644 nan 8.240 nan 0.000 0.447 37 Q N 1.486 121.173 119.800 -0.188 0.000 2.316 37 Q HA 0.773 5.108 4.340 -0.009 0.000 0.264 37 Q C -0.659 175.287 176.000 -0.090 0.000 0.987 37 Q CA -0.810 54.908 55.803 -0.141 0.000 0.852 37 Q CB 2.238 30.867 28.738 -0.182 0.000 1.287 37 Q HN 0.827 nan 8.270 nan 0.000 0.448 38 A N 2.023 124.814 122.820 -0.048 0.000 2.536 38 A HA 0.489 4.803 4.320 -0.009 0.000 0.293 38 A C -1.447 176.131 177.584 -0.011 0.000 1.119 38 A CA -0.952 51.057 52.037 -0.048 0.000 0.654 38 A CB 1.020 19.973 19.000 -0.079 0.000 1.291 38 A HN 0.579 nan 8.150 nan 0.000 0.439 39 K N 0.357 120.743 120.400 -0.025 0.000 2.355 39 K HA 0.378 4.693 4.320 -0.009 0.000 0.270 39 K C 1.345 177.971 176.600 0.043 0.000 1.003 39 K CA 0.397 56.674 56.287 -0.016 0.000 0.957 39 K CB 0.905 33.380 32.500 -0.042 0.000 0.939 39 K HN 0.788 nan 8.250 nan 0.000 0.482 40 A N 2.030 124.896 122.820 0.076 0.000 1.940 40 A HA -0.219 4.096 4.320 -0.009 0.000 0.219 40 A C 2.166 179.829 177.584 0.131 0.000 1.176 40 A CA 2.254 54.401 52.037 0.184 0.000 0.631 40 A CB -0.755 18.351 19.000 0.176 0.000 0.814 40 A HN 0.846 nan 8.150 nan 0.000 0.446 41 S N -0.012 115.721 115.700 0.055 0.000 2.382 41 S HA -0.204 4.261 4.470 -0.009 0.000 0.228 41 S C 1.639 176.243 174.600 0.007 0.000 1.027 41 S CA 1.462 59.678 58.200 0.027 0.000 0.991 41 S CB -0.484 62.719 63.200 0.004 0.000 0.823 41 S HN 0.707 nan 8.310 nan 0.000 0.469 42 E N 1.301 121.500 120.200 -0.003 0.000 2.107 42 E HA 0.073 4.418 4.350 -0.009 0.000 0.191 42 E C 2.089 178.664 176.600 -0.042 0.000 0.982 42 E CA 0.990 57.374 56.400 -0.027 0.000 0.809 42 E CB -0.332 29.344 29.700 -0.040 0.000 0.756 42 E HN 0.493 nan 8.360 nan 0.000 0.459 43 L N 0.651 121.863 121.223 -0.018 0.000 2.093 43 L HA -0.141 4.194 4.340 -0.009 0.000 0.208 43 L C 2.376 179.178 176.870 -0.114 0.000 1.085 43 L CA 0.815 55.630 54.840 -0.043 0.000 0.755 43 L CB -0.283 41.848 42.059 0.121 0.000 0.904 43 L HN 0.153 nan 8.230 nan 0.000 0.435 44 I N 0.015 120.516 120.570 -0.114 0.000 2.233 44 I HA -0.285 3.880 4.170 -0.009 0.000 0.243 44 I C 2.685 178.754 176.117 -0.080 0.000 1.093 44 I CA 1.187 62.394 61.300 -0.155 0.000 1.380 44 I CB -0.184 37.774 38.000 -0.071 0.000 1.067 44 I HN 0.197 nan 8.210 nan 0.000 0.413 45 K N 1.327 121.700 120.400 -0.044 0.000 2.063 45 K HA -0.255 4.060 4.320 -0.009 0.000 0.208 45 K C 2.344 178.929 176.600 -0.024 0.000 1.048 45 K CA 1.647 57.918 56.287 -0.028 0.000 0.928 45 K CB -0.140 32.347 32.500 -0.022 0.000 0.713 45 K HN 0.105 nan 8.250 nan 0.000 0.442 46 R N 0.413 120.897 120.500 -0.028 0.000 2.092 46 R HA -0.067 4.268 4.340 -0.009 0.000 0.231 46 R C 2.171 178.498 176.300 0.046 0.000 1.119 46 R CA 1.338 57.436 56.100 -0.003 0.000 0.970 46 R CB -0.212 30.060 30.300 -0.046 0.000 0.864 46 R HN 0.240 nan 8.270 nan 0.000 0.440 47 L N 0.224 121.466 121.223 0.031 0.000 2.141 47 L HA -0.079 4.256 4.340 -0.009 0.000 0.209 47 L C 2.408 179.271 176.870 -0.012 0.000 1.094 47 L CA 1.056 55.905 54.840 0.015 0.000 0.763 47 L CB -0.182 41.827 42.059 -0.084 0.000 0.908 47 L HN 0.199 nan 8.230 nan 0.000 0.437 48 S N -0.017 115.669 115.700 -0.023 0.000 2.368 48 S HA -0.080 4.385 4.470 -0.009 0.000 0.224 48 S C 1.933 176.531 174.600 -0.003 0.000 1.029 48 S CA 1.117 59.308 58.200 -0.015 0.000 0.988 48 S CB -0.170 63.020 63.200 -0.016 0.000 0.838 48 S HN 0.296 nan 8.310 nan 0.000 0.462 49 L N 0.938 122.162 121.223 0.001 0.000 2.179 49 L HA 0.004 4.339 4.340 -0.009 0.000 0.208 49 L C 2.408 179.285 176.870 0.012 0.000 1.096 49 L CA 1.016 55.860 54.840 0.005 0.000 0.779 49 L CB -0.414 41.647 42.059 0.004 0.000 0.922 49 L HN 0.305 nan 8.230 nan 0.000 0.443 50 E N -0.049 120.164 120.200 0.022 0.000 2.158 50 E HA -0.002 4.343 4.350 -0.009 0.000 0.191 50 E C 1.484 178.092 176.600 0.014 0.000 0.982 50 E CA 0.458 56.875 56.400 0.028 0.000 0.823 50 E CB -0.048 29.688 29.700 0.060 0.000 0.766 50 E HN 0.480 nan 8.360 nan 0.000 0.468 51 G N 1.130 109.934 108.800 0.006 0.000 2.614 51 G HA2 -0.489 3.466 3.960 -0.009 0.000 0.303 51 G HA3 -0.489 3.466 3.960 -0.009 0.000 0.303 51 G C 1.016 175.913 174.900 -0.006 0.000 1.270 51 G CA 0.695 45.794 45.100 -0.001 0.000 0.988 51 G HN 0.341 nan 8.290 nan 0.000 0.551 52 S N 0.056 115.754 115.700 -0.003 0.000 2.419 52 S HA -0.150 4.315 4.470 -0.009 0.000 0.235 52 S C 1.993 176.589 174.600 -0.006 0.000 1.019 52 S CA 2.260 60.457 58.200 -0.005 0.000 0.982 52 S CB -0.424 62.776 63.200 -0.000 0.000 0.789 52 S HN 0.612 nan 8.310 nan 0.000 0.490 53 N N 1.123 119.822 118.700 -0.001 0.000 2.461 53 N HA 0.165 4.899 4.740 -0.009 0.000 0.188 53 N C 0.202 175.713 175.510 0.001 0.000 1.134 53 N CA 0.153 53.204 53.050 0.001 0.000 0.878 53 N CB 0.054 38.545 38.487 0.008 0.000 0.972 53 N HN 0.232 nan 8.380 nan 0.000 0.456 54 S N 1.090 116.786 115.700 -0.006 0.000 2.549 54 S HA 0.073 4.537 4.470 -0.009 0.000 0.286 54 S C -1.412 173.161 174.600 -0.045 0.000 1.314 54 S CA -1.273 56.920 58.200 -0.012 0.000 1.062 54 S CB 0.684 63.856 63.200 -0.046 0.000 0.865 54 S HN 0.087 nan 8.310 nan 0.000 0.498 55 P HA 0.103 nan 4.420 nan 0.000 0.226 55 P C 0.114 177.323 177.300 -0.151 0.000 1.153 55 P CA 0.351 63.423 63.100 -0.047 0.000 0.777 55 P CB -0.274 31.438 31.700 0.020 0.000 0.794 56 A N 0.877 123.486 122.820 -0.352 0.000 2.565 56 A HA -0.016 4.299 4.320 -0.009 0.000 0.237 56 A C 1.060 178.472 177.584 -0.286 0.000 1.053 56 A CA 0.584 52.260 52.037 -0.601 0.000 0.755 56 A CB -0.104 18.218 19.000 -1.129 0.000 0.980 56 A HN 0.052 nan 8.150 nan 0.000 0.506 57 D N 0.563 120.837 120.400 -0.211 0.000 2.431 57 D HA 0.178 4.813 4.640 -0.009 0.000 0.227 57 D C 0.097 176.363 176.300 -0.058 0.000 1.030 57 D CA 0.729 54.666 54.000 -0.105 0.000 0.897 57 D CB 0.398 41.149 40.800 -0.081 0.000 1.058 57 D HN 0.389 nan 8.370 nan 0.000 0.500 58 I N 0.929 121.462 120.570 -0.063 0.000 2.582 58 I HA 0.262 4.427 4.170 -0.009 0.000 0.292 58 I C -1.180 175.037 176.117 0.166 0.000 1.066 58 I CA -0.738 60.586 61.300 0.040 0.000 1.053 58 I CB 2.428 40.402 38.000 -0.045 0.000 1.241 58 I HN -0.215 nan 8.210 nan 0.000 0.421 59 F N 7.385 127.373 119.950 0.064 0.000 2.467 59 F HA 0.649 5.170 4.527 -0.010 0.000 0.336 59 F C -0.761 175.127 175.800 0.148 0.000 1.123 59 F CA -1.165 56.907 58.000 0.120 0.000 0.964 59 F CB 1.015 40.087 39.000 0.120 0.000 1.136 59 F HN 0.197 nan 8.300 nan 0.000 0.447 60 I N 5.316 125.785 120.570 -0.168 0.000 2.509 60 I HA 0.466 4.631 4.170 -0.009 0.000 0.293 60 I C -0.222 175.656 176.117 -0.398 0.000 1.020 60 I CA -0.613 60.566 61.300 -0.202 0.000 1.088 60 I CB 2.342 40.357 38.000 0.025 0.000 1.267 60 I HN 0.688 nan 8.210 nan 0.000 0.430 61 T N 1.498 115.857 114.554 -0.324 0.000 2.888 61 T HA 0.727 5.072 4.350 -0.009 0.000 0.288 61 T C -0.029 174.660 174.700 -0.018 0.000 1.063 61 T CA -0.676 61.292 62.100 -0.220 0.000 1.010 61 T CB 2.080 70.778 68.868 -0.284 0.000 1.214 61 T HN 0.594 nan 8.240 nan 0.000 0.533 62 A N 0.597 123.475 122.820 0.098 0.000 2.630 62 A HA 0.623 4.938 4.320 -0.009 0.000 0.290 62 A C -0.060 177.697 177.584 0.288 0.000 1.267 62 A CA -0.211 51.969 52.037 0.238 0.000 0.950 62 A CB -1.018 18.255 19.000 0.454 0.000 1.144 62 A HN 0.956 nan 8.150 nan 0.000 0.527 63 D N -1.860 118.619 120.400 0.132 0.000 2.769 63 D HA 0.244 4.879 4.640 -0.009 0.000 0.219 63 D C 0.411 176.695 176.300 -0.028 0.000 1.245 63 D CA -0.567 53.506 54.000 0.120 0.000 0.801 63 D CB 0.662 41.566 40.800 0.173 0.000 1.598 63 D HN -0.083 nan 8.370 nan 0.000 0.485 64 I N 2.279 122.803 120.570 -0.076 0.000 2.202 64 I HA -0.071 4.094 4.170 -0.009 0.000 0.242 64 I C 1.584 177.537 176.117 -0.274 0.000 1.091 64 I CA 1.620 62.757 61.300 -0.272 0.000 1.368 64 I CB -0.299 37.531 38.000 -0.283 0.000 1.058 64 I HN 0.446 nan 8.210 nan 0.000 0.410 65 S N 0.707 116.335 115.700 -0.120 0.000 2.399 65 S HA -0.157 4.308 4.470 -0.009 0.000 0.231 65 S C 1.731 176.309 174.600 -0.037 0.000 1.022 65 S CA 1.643 59.797 58.200 -0.077 0.000 0.983 65 S CB -0.867 62.326 63.200 -0.011 0.000 0.803 65 S HN 0.612 nan 8.310 nan 0.000 0.480 66 N N 1.218 119.918 118.700 -0.001 0.000 2.120 66 N HA -0.025 4.710 4.740 -0.009 0.000 0.188 66 N C 1.575 177.165 175.510 0.133 0.000 1.024 66 N CA 1.037 54.139 53.050 0.088 0.000 0.852 66 N CB -0.297 38.253 38.487 0.105 0.000 1.003 66 N HN 0.280 nan 8.380 nan 0.000 0.424 67 L N 0.401 121.605 121.223 -0.032 0.000 2.056 67 L HA -0.147 4.188 4.340 -0.009 0.000 0.207 67 L C 2.768 179.609 176.870 -0.048 0.000 1.078 67 L CA 1.342 56.163 54.840 -0.033 0.000 0.749 67 L CB -1.010 40.885 42.059 -0.274 0.000 0.901 67 L HN 0.398 nan 8.230 nan 0.000 0.433 68 T N -3.060 111.372 114.554 -0.204 0.000 2.821 68 T HA -0.234 4.111 4.350 -0.009 0.000 0.267 68 T C 1.668 176.390 174.700 0.036 0.000 1.046 68 T CA 1.306 63.359 62.100 -0.078 0.000 1.139 68 T CB -0.281 68.519 68.868 -0.113 0.000 0.871 68 T HN 0.437 nan 8.240 nan 0.000 0.454 69 E N 1.682 121.906 120.200 0.039 0.000 2.051 69 E HA -0.082 4.263 4.350 -0.009 0.000 0.192 69 E C 2.470 179.116 176.600 0.077 0.000 0.991 69 E CA 1.013 57.447 56.400 0.057 0.000 0.799 69 E CB -0.526 29.207 29.700 0.056 0.000 0.748 69 E HN 0.615 nan 8.360 nan 0.000 0.449 70 A N 1.751 124.643 122.820 0.120 0.000 1.902 70 A HA -0.232 4.083 4.320 -0.009 0.000 0.217 70 A C 2.167 179.816 177.584 0.109 0.000 1.181 70 A CA 1.814 53.912 52.037 0.102 0.000 0.623 70 A CB -0.591 18.516 19.000 0.179 0.000 0.818 70 A HN 0.265 nan 8.150 nan 0.000 0.443 71 K N -0.393 120.101 120.400 0.156 0.000 2.032 71 K HA -0.202 4.113 4.320 -0.009 0.000 0.209 71 K C 1.282 177.947 176.600 0.108 0.000 1.048 71 K CA 1.769 58.153 56.287 0.161 0.000 0.927 71 K CB -0.240 32.403 32.500 0.239 0.000 0.712 71 K HN 0.427 nan 8.250 nan 0.000 0.441 72 N N 0.703 119.458 118.700 0.092 0.000 2.494 72 N HA -0.051 4.684 4.740 -0.009 0.000 0.182 72 N C 1.159 176.698 175.510 0.050 0.000 1.076 72 N CA 0.605 53.696 53.050 0.068 0.000 0.908 72 N CB 0.144 38.668 38.487 0.061 0.000 0.967 72 N HN 0.267 nan 8.380 nan 0.000 0.449 73 L N -0.627 120.624 121.223 0.046 0.000 2.628 73 L HA 0.232 4.567 4.340 -0.009 0.000 0.229 73 L C 0.962 177.848 176.870 0.027 0.000 1.137 73 L CA -0.099 54.759 54.840 0.030 0.000 0.909 73 L CB -0.164 41.906 42.059 0.017 0.000 1.137 73 L HN 0.104 nan 8.230 nan 0.000 0.470 74 G N 0.529 109.353 108.800 0.039 0.000 2.176 74 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.252 74 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.252 74 G C 0.633 175.551 174.900 0.031 0.000 1.024 74 G CA 0.277 45.399 45.100 0.037 0.000 0.755 74 G HN 0.371 nan 8.290 nan 0.000 0.507 75 L N -1.092 120.150 121.223 0.032 0.000 2.567 75 L HA 0.412 4.747 4.340 -0.009 0.000 0.225 75 L C 1.301 178.193 176.870 0.036 0.000 1.119 75 L CA 0.259 55.105 54.840 0.010 0.000 0.871 75 L CB -0.040 41.998 42.059 -0.034 0.000 1.036 75 L HN 0.241 nan 8.230 nan 0.000 0.459 76 L N -1.233 120.037 121.223 0.077 0.000 2.286 76 L HA 0.557 4.892 4.340 -0.009 0.000 0.265 76 L C -0.131 176.796 176.870 0.095 0.000 1.012 76 L CA -0.592 54.316 54.840 0.114 0.000 0.818 76 L CB 2.029 44.197 42.059 0.183 0.000 1.337 76 L HN -0.075 nan 8.230 nan 0.000 0.438 77 S N -0.582 115.181 115.700 0.106 0.000 2.536 77 S HA 0.693 5.158 4.470 -0.009 0.000 0.287 77 S C -2.923 171.746 174.600 0.114 0.000 1.101 77 S CA -1.654 56.599 58.200 0.088 0.000 0.950 77 S CB 1.827 65.067 63.200 0.066 0.000 1.056 77 S HN 0.236 nan 8.310 nan 0.000 0.481 78 P HA 0.353 nan 4.420 nan 0.000 0.271 78 P C -1.111 176.270 177.300 0.135 0.000 1.216 78 P CA -0.446 62.722 63.100 0.115 0.000 0.776 78 P CB 0.579 32.318 31.700 0.066 0.000 0.881 79 V N 2.329 122.369 119.914 0.210 0.000 2.487 79 V HA 0.363 4.478 4.120 -0.009 0.000 0.298 79 V C 0.115 176.288 176.094 0.132 0.000 1.028 79 V CA -0.359 62.016 62.300 0.126 0.000 0.860 79 V CB 1.734 33.577 31.823 0.034 0.000 0.991 79 V HN 0.489 nan 8.190 nan 0.000 0.427 80 S N 3.500 119.239 115.700 0.066 0.000 2.474 80 S HA 0.543 5.008 4.470 -0.009 0.000 0.320 80 S C -0.304 174.309 174.600 0.021 0.000 1.067 80 S CA -0.267 57.967 58.200 0.057 0.000 1.127 80 S CB 0.672 63.898 63.200 0.043 0.000 0.971 80 S HN 0.859 nan 8.310 nan 0.000 0.472 81 S N 4.304 120.008 115.700 0.006 0.000 2.647 81 S HA 0.421 4.885 4.470 -0.009 0.000 0.300 81 S C 0.777 175.393 174.600 0.026 0.000 1.129 81 S CA -0.743 57.458 58.200 0.003 0.000 1.029 81 S CB 0.965 64.135 63.200 -0.050 0.000 1.007 81 S HN 0.773 nan 8.310 nan 0.000 0.484 82 K N 2.819 123.241 120.400 0.037 0.000 2.147 82 K HA -0.121 4.194 4.320 -0.009 0.000 0.205 82 K C 1.201 177.803 176.600 0.004 0.000 1.049 82 K CA 1.398 57.691 56.287 0.009 0.000 0.936 82 K CB -0.255 32.251 32.500 0.009 0.000 0.722 82 K HN 0.778 nan 8.250 nan 0.000 0.446 83 Y N 1.834 122.122 120.300 -0.021 0.000 2.114 83 Y HA -0.211 4.333 4.550 -0.009 0.000 0.284 83 Y C 1.906 177.843 175.900 0.062 0.000 1.143 83 Y CA 1.459 59.587 58.100 0.047 0.000 1.135 83 Y CB -0.203 38.310 38.460 0.089 0.000 0.980 83 Y HN -0.085 nan 8.280 nan 0.000 0.499 84 L N -0.187 121.141 121.223 0.176 0.000 2.083 84 L HA -0.231 4.104 4.340 -0.009 0.000 0.209 84 L C 2.181 179.071 176.870 0.033 0.000 1.083 84 L CA 1.839 56.721 54.840 0.071 0.000 0.752 84 L CB -0.586 41.381 42.059 -0.153 0.000 0.899 84 L HN 0.305 nan 8.230 nan 0.000 0.433 85 E N -0.296 119.901 120.200 -0.005 0.000 2.208 85 E HA -0.214 4.130 4.350 -0.009 0.000 0.193 85 E C 1.990 178.508 176.600 -0.137 0.000 0.988 85 E CA 0.669 57.054 56.400 -0.026 0.000 0.828 85 E CB 0.103 29.796 29.700 -0.013 0.000 0.763 85 E HN 0.466 nan 8.360 nan 0.000 0.478 86 E N 0.048 120.076 120.200 -0.287 0.000 2.112 86 E HA -0.105 4.240 4.350 -0.009 0.000 0.190 86 E C 1.204 177.435 176.600 -0.616 0.000 0.979 86 E CA 0.798 56.876 56.400 -0.537 0.000 0.814 86 E CB 0.109 29.296 29.700 -0.856 0.000 0.762 86 E HN 0.219 nan 8.360 nan 0.000 0.460 87 F N 0.093 119.920 119.950 -0.206 0.000 2.714 87 F HA 0.291 4.813 4.527 -0.009 0.000 0.294 87 F C 0.571 176.310 175.800 -0.101 0.000 1.120 87 F CA -0.204 57.685 58.000 -0.186 0.000 1.398 87 F CB 0.717 39.541 39.000 -0.292 0.000 1.120 87 F HN -0.123 nan 8.300 nan 0.000 0.589 88 I N 2.027 122.638 120.570 0.068 0.000 2.321 88 I HA 0.267 4.432 4.170 -0.009 0.000 0.291 88 I C -2.353 173.755 176.117 -0.015 0.000 0.998 88 I CA -2.306 59.021 61.300 0.046 0.000 1.227 88 I CB 1.042 39.104 38.000 0.104 0.000 1.368 88 I HN -0.314 nan 8.210 nan 0.000 0.466 89 P HA -0.002 nan 4.420 nan 0.000 0.267 89 P C 0.499 177.739 177.300 -0.099 0.000 1.200 89 P CA 0.011 63.072 63.100 -0.064 0.000 0.772 89 P CB 0.852 32.493 31.700 -0.098 0.000 0.855 90 A N 3.390 126.203 122.820 -0.012 0.000 1.978 90 A HA -0.235 4.080 4.320 -0.009 0.000 0.220 90 A C 1.780 179.354 177.584 -0.017 0.000 1.170 90 A CA 1.670 53.691 52.037 -0.025 0.000 0.636 90 A CB -1.547 17.454 19.000 0.002 0.000 0.810 90 A HN 0.791 nan 8.150 nan 0.000 0.448 91 H N -1.081 117.990 119.070 0.001 0.000 2.561 91 H HA 0.139 4.689 4.556 -0.009 0.000 0.278 91 H C 0.991 176.376 175.328 0.094 0.000 1.014 91 H CA 1.074 57.143 56.048 0.035 0.000 1.211 91 H CB -0.368 29.409 29.762 0.026 0.000 1.365 91 H HN 0.469 nan 8.280 nan 0.000 0.594 92 L N 1.198 122.270 121.223 -0.252 0.000 3.014 92 L HA 0.294 4.629 4.340 -0.009 0.000 0.263 92 L C 0.266 177.181 176.870 0.075 0.000 1.207 92 L CA -0.297 54.497 54.840 -0.077 0.000 1.017 92 L CB 0.287 42.202 42.059 -0.241 0.000 1.360 92 L HN 0.187 nan 8.230 nan 0.000 0.560 93 R N -1.992 118.415 120.500 -0.154 0.000 2.774 93 R HA 0.426 4.760 4.340 -0.009 0.000 0.272 93 R C -1.330 174.243 176.300 -1.211 0.000 1.000 93 R CA -0.939 54.779 56.100 -0.636 0.000 0.906 93 R CB 1.386 31.456 30.300 -0.383 0.000 1.227 93 R HN -0.235 nan 8.270 nan 0.000 0.468 94 D N 1.539 120.666 120.400 -2.122 0.000 2.425 94 D HA -0.016 4.619 4.640 -0.009 0.000 0.247 94 D C 1.040 176.869 176.300 -0.785 0.000 1.147 94 D CA -0.048 52.903 54.000 -1.749 0.000 0.879 94 D CB 1.359 40.956 40.800 -2.006 0.000 1.179 94 D HN 0.624 nan 8.370 nan 0.000 0.456 95 K N 2.659 122.803 120.400 -0.427 0.000 2.113 95 K HA -0.191 4.124 4.320 -0.009 0.000 0.208 95 K C 0.239 176.713 176.600 -0.209 0.000 1.047 95 K CA 1.312 57.459 56.287 -0.233 0.000 0.928 95 K CB 0.030 32.461 32.500 -0.116 0.000 0.716 95 K HN 0.330 nan 8.250 nan 0.000 0.446 96 D N 0.701 120.964 120.400 -0.229 0.000 2.328 96 D HA 0.036 4.671 4.640 -0.009 0.000 0.221 96 D C -0.285 175.906 176.300 -0.181 0.000 1.072 96 D CA 0.195 54.104 54.000 -0.151 0.000 0.850 96 D CB 0.413 41.164 40.800 -0.082 0.000 0.922 96 D HN 0.093 nan 8.370 nan 0.000 0.516 97 K N 0.066 120.264 120.400 -0.338 0.000 3.230 97 K HA -0.189 4.126 4.320 -0.009 0.000 0.285 97 K C 0.622 177.109 176.600 -0.189 0.000 1.196 97 K CA 0.555 56.682 56.287 -0.265 0.000 0.838 97 K CB -2.059 30.462 32.500 0.034 0.000 1.262 97 K HN 0.351 nan 8.250 nan 0.000 0.492 98 E N -0.854 119.146 120.200 -0.332 0.000 2.460 98 E HA 0.066 4.411 4.350 -0.009 0.000 0.200 98 E C 0.521 177.149 176.600 0.047 0.000 1.011 98 E CA 0.342 56.721 56.400 -0.035 0.000 0.912 98 E CB 0.407 30.147 29.700 0.066 0.000 0.953 98 E HN 0.528 nan 8.360 nan 0.000 0.494 99 W N -0.247 120.851 121.300 -0.337 0.000 3.083 99 W HA 0.607 5.264 4.660 -0.006 0.000 0.333 99 W C -1.757 174.362 176.519 -0.666 0.000 1.217 99 W CA -1.015 56.202 57.345 -0.214 0.000 1.170 99 W CB 0.529 29.949 29.460 -0.067 0.000 1.437 99 W HN -0.306 nan 8.180 nan 0.000 0.557 100 F N 1.308 121.494 119.950 0.393 0.000 2.588 100 F HA 0.543 5.064 4.527 -0.009 0.000 0.318 100 F C 0.476 176.427 175.800 0.252 0.000 1.155 100 F CA -1.023 57.113 58.000 0.226 0.000 0.967 100 F CB 1.486 40.543 39.000 0.095 0.000 1.236 100 F HN 0.578 nan 8.300 nan 0.000 0.455 101 A N 3.000 126.038 122.820 0.364 0.000 2.462 101 A HA 0.490 4.805 4.320 -0.009 0.000 0.243 101 A C 0.943 178.620 177.584 0.154 0.000 1.076 101 A CA -0.021 52.146 52.037 0.217 0.000 0.773 101 A CB -0.009 19.079 19.000 0.148 0.000 1.010 101 A HN 0.969 nan 8.150 nan 0.000 0.493 102 I N -0.180 120.445 120.570 0.091 0.000 4.139 102 I HA 0.260 4.424 4.170 -0.009 0.000 0.320 102 I C 0.645 176.757 176.117 -0.008 0.000 1.290 102 I CA 0.662 61.980 61.300 0.030 0.000 1.253 102 I CB 0.215 38.217 38.000 0.002 0.000 1.122 102 I HN 0.611 nan 8.210 nan 0.000 0.421 103 T N -1.220 113.335 114.554 0.001 0.000 2.816 103 T HA 0.576 4.921 4.350 -0.009 0.000 0.299 103 T C -0.991 173.740 174.700 0.052 0.000 1.230 103 T CA -0.808 61.292 62.100 -0.001 0.000 1.007 103 T CB 2.651 71.468 68.868 -0.085 0.000 1.289 103 T HN 0.094 nan 8.240 nan 0.000 0.508 104 K N 0.350 120.827 120.400 0.128 0.000 2.208 104 K HA 0.780 5.094 4.320 -0.009 0.000 0.247 104 K C -0.579 176.226 176.600 0.341 0.000 0.953 104 K CA -0.871 55.542 56.287 0.209 0.000 0.837 104 K CB 1.086 33.734 32.500 0.246 0.000 1.131 104 K HN 0.819 nan 8.250 nan 0.000 0.431 105 R N 0.714 121.408 120.500 0.324 0.000 2.707 105 R HA 0.748 5.083 4.340 -0.009 0.000 0.272 105 R C -1.713 174.782 176.300 0.325 0.000 1.011 105 R CA -1.053 55.284 56.100 0.394 0.000 0.893 105 R CB 1.370 31.849 30.300 0.299 0.000 1.233 105 R HN 0.535 nan 8.270 nan 0.000 0.464 106 A N 2.093 125.129 122.820 0.359 0.000 2.318 106 A HA 0.584 4.899 4.320 -0.009 0.000 0.324 106 A C -0.523 177.143 177.584 0.137 0.000 1.170 106 A CA -0.885 51.300 52.037 0.247 0.000 0.810 106 A CB 1.164 20.320 19.000 0.260 0.000 1.198 106 A HN 0.701 nan 8.150 nan 0.000 0.484 107 R N 2.094 122.713 120.500 0.198 0.000 2.196 107 R HA 0.464 4.799 4.340 -0.009 0.000 0.340 107 R C -0.457 175.984 176.300 0.235 0.000 1.043 107 R CA -0.230 55.987 56.100 0.196 0.000 0.883 107 R CB -0.091 30.381 30.300 0.286 0.000 1.078 107 R HN 0.745 nan 8.270 nan 0.000 0.462 108 I N 1.308 121.921 120.570 0.072 0.000 3.436 108 I HA 0.560 4.725 4.170 -0.009 0.000 0.296 108 I C -0.594 175.520 176.117 -0.005 0.000 1.143 108 I CA -1.097 60.189 61.300 -0.023 0.000 1.009 108 I CB 1.041 38.868 38.000 -0.288 0.000 1.301 108 I HN 0.364 nan 8.210 nan 0.000 0.503 109 I N 2.011 122.543 120.570 -0.063 0.000 2.382 109 I HA 0.698 4.863 4.170 -0.009 0.000 0.286 109 I C -0.184 175.949 176.117 0.027 0.000 1.002 109 I CA -0.693 60.611 61.300 0.006 0.000 1.135 109 I CB 1.424 39.401 38.000 -0.039 0.000 1.288 109 I HN 0.835 nan 8.210 nan 0.000 0.448 110 A N 6.644 129.491 122.820 0.045 0.000 2.312 110 A HA 0.830 5.145 4.320 -0.009 0.000 0.328 110 A C -1.050 176.612 177.584 0.129 0.000 1.158 110 A CA -0.316 51.708 52.037 -0.022 0.000 0.821 110 A CB 0.812 19.740 19.000 -0.120 0.000 1.170 110 A HN 0.711 nan 8.150 nan 0.000 0.490 111 Y N -0.479 119.810 120.300 -0.018 0.000 2.665 111 Y HA 0.606 5.150 4.550 -0.009 0.000 0.336 111 Y C -0.335 175.510 175.900 -0.091 0.000 1.085 111 Y CA -1.407 56.631 58.100 -0.104 0.000 1.096 111 Y CB 1.232 39.626 38.460 -0.109 0.000 1.301 111 Y HN 0.596 nan 8.280 nan 0.000 0.493 112 N N 1.340 120.055 118.700 0.025 0.000 2.482 112 N HA 0.126 4.861 4.740 -0.009 0.000 0.242 112 N C 0.391 175.947 175.510 0.076 0.000 1.100 112 N CA -0.503 52.535 53.050 -0.019 0.000 0.946 112 N CB 0.536 38.998 38.487 -0.041 0.000 1.227 112 N HN 0.778 nan 8.380 nan 0.000 0.508 113 K N 1.582 121.958 120.400 -0.039 0.000 2.504 113 K HA -0.001 4.314 4.320 -0.009 0.000 0.195 113 K C 0.072 176.711 176.600 0.065 0.000 1.036 113 K CA 0.635 56.971 56.287 0.081 0.000 0.984 113 K CB 0.136 32.609 32.500 -0.045 0.000 0.788 113 K HN 0.364 nan 8.250 nan 0.000 0.488 114 N N 1.750 120.467 118.700 0.027 0.000 2.362 114 N HA -0.015 4.720 4.740 -0.009 0.000 0.204 114 N C -0.326 175.184 175.510 -0.001 0.000 1.166 114 N CA 0.639 53.698 53.050 0.015 0.000 0.831 114 N CB 0.657 39.149 38.487 0.007 0.000 1.008 114 N HN 0.522 nan 8.380 nan 0.000 0.472 115 T N -2.920 111.643 114.554 0.017 0.000 2.901 115 T HA 0.379 4.724 4.350 -0.009 0.000 0.293 115 T C -0.479 174.233 174.700 0.020 0.000 1.084 115 T CA -0.984 61.116 62.100 -0.000 0.000 1.008 115 T CB 1.539 70.389 68.868 -0.029 0.000 1.170 115 T HN -0.181 nan 8.240 nan 0.000 0.509 116 N N 1.368 120.068 118.700 0.001 0.000 2.439 116 N HA 0.440 5.175 4.740 -0.009 0.000 0.243 116 N C -1.185 174.316 175.510 -0.015 0.000 1.088 116 N CA -0.282 52.769 53.050 0.001 0.000 0.940 116 N CB 0.642 39.128 38.487 -0.001 0.000 1.180 116 N HN 0.671 nan 8.380 nan 0.000 0.505 117 I N 1.227 121.780 120.570 -0.028 0.000 2.466 117 I HA 0.207 4.372 4.170 -0.009 0.000 0.289 117 I C -0.740 175.339 176.117 -0.062 0.000 1.026 117 I CA -0.926 60.338 61.300 -0.060 0.000 1.078 117 I CB 1.660 39.585 38.000 -0.126 0.000 1.249 117 I HN 0.192 nan 8.210 nan 0.000 0.429 118 D N 6.447 126.848 120.400 0.001 0.000 2.336 118 D HA 0.207 4.842 4.640 -0.009 0.000 0.249 118 D C 0.577 176.919 176.300 0.070 0.000 1.213 118 D CA -0.085 53.929 54.000 0.024 0.000 0.870 118 D CB 0.658 41.490 40.800 0.052 0.000 1.076 118 D HN 0.450 nan 8.370 nan 0.000 0.483 119 I N 1.393 121.950 120.570 -0.023 0.000 3.928 119 I HA 0.201 4.366 4.170 -0.009 0.000 0.335 119 I C 1.699 177.804 176.117 -0.019 0.000 1.325 119 I CA -0.202 61.079 61.300 -0.032 0.000 1.107 119 I CB -0.253 37.592 38.000 -0.257 0.000 1.014 119 I HN 0.247 nan 8.210 nan 0.000 0.400 120 S N 1.686 117.396 115.700 0.018 0.000 2.419 120 S HA -0.121 4.344 4.470 -0.009 0.000 0.235 120 S C 1.681 176.306 174.600 0.042 0.000 1.019 120 S CA 1.543 59.757 58.200 0.023 0.000 0.982 120 S CB -0.208 63.009 63.200 0.028 0.000 0.789 120 S HN 0.656 nan 8.310 nan 0.000 0.490 121 K N -0.434 120.024 120.400 0.097 0.000 2.358 121 K HA 0.249 4.564 4.320 -0.009 0.000 0.200 121 K C -0.156 176.543 176.600 0.164 0.000 1.030 121 K CA -0.127 56.252 56.287 0.154 0.000 1.097 121 K CB 0.456 33.076 32.500 0.199 0.000 0.862 121 K HN 0.317 nan 8.250 nan 0.000 0.534 122 M N 1.678 121.245 119.600 -0.055 0.000 2.741 122 M HA 0.166 4.641 4.480 -0.009 0.000 0.283 122 M C -0.024 176.126 176.300 -0.250 0.000 1.176 122 M CA 0.070 55.147 55.300 -0.372 0.000 1.139 122 M CB 0.237 32.251 32.600 -0.977 0.000 1.234 122 M HN -0.157 nan 8.290 nan 0.000 0.497 123 K N 0.669 120.983 120.400 -0.143 0.000 2.387 123 K HA 0.329 4.643 4.320 -0.009 0.000 0.197 123 K C -0.100 176.418 176.600 -0.138 0.000 1.127 123 K CA 0.142 56.366 56.287 -0.104 0.000 0.950 123 K CB 0.694 33.169 32.500 -0.041 0.000 1.017 123 K HN 0.438 nan 8.250 nan 0.000 0.519 124 N N 0.021 118.644 118.700 -0.129 0.000 2.381 124 N HA 0.189 4.924 4.740 -0.009 0.000 0.294 124 N C 0.522 175.954 175.510 -0.130 0.000 1.216 124 N CA -0.460 52.504 53.050 -0.144 0.000 0.803 124 N CB 0.765 39.237 38.487 -0.025 0.000 1.372 124 N HN -0.084 nan 8.380 nan 0.000 0.500 125 Y N 0.901 121.222 120.300 0.034 0.000 2.207 125 Y HA -0.236 4.309 4.550 -0.008 0.000 0.287 125 Y C 2.412 178.471 175.900 0.265 0.000 1.156 125 Y CA 1.609 59.764 58.100 0.091 0.000 1.182 125 Y CB 0.085 38.487 38.460 -0.097 0.000 0.979 125 Y HN 0.700 nan 8.280 nan 0.000 0.521 126 E N 0.325 120.703 120.200 0.297 0.000 2.204 126 E HA -0.228 4.117 4.350 -0.009 0.000 0.195 126 E C 1.120 177.900 176.600 0.300 0.000 0.990 126 E CA 1.598 58.213 56.400 0.359 0.000 0.821 126 E CB -0.251 29.570 29.700 0.202 0.000 0.750 126 E HN 0.401 nan 8.360 nan 0.000 0.477 127 D N 0.992 121.501 120.400 0.183 0.000 2.219 127 D HA -0.110 4.525 4.640 -0.009 0.000 0.205 127 D C 2.047 178.417 176.300 0.118 0.000 0.970 127 D CA 0.721 54.808 54.000 0.145 0.000 0.851 127 D CB -0.107 40.719 40.800 0.043 0.000 0.943 127 D HN 0.322 nan 8.370 nan 0.000 0.488 128 L N 0.569 121.838 121.223 0.076 0.000 2.187 128 L HA -0.134 4.201 4.340 -0.009 0.000 0.213 128 L C 2.186 179.064 176.870 0.014 0.000 1.100 128 L CA 1.050 55.886 54.840 -0.006 0.000 0.765 128 L CB -0.281 41.835 42.059 0.094 0.000 0.904 128 L HN -0.028 nan 8.230 nan 0.000 0.437 129 A N -1.113 121.722 122.820 0.025 0.000 2.251 129 A HA 0.026 4.341 4.320 -0.009 0.000 0.209 129 A C 0.879 178.502 177.584 0.065 0.000 1.187 129 A CA -0.026 51.986 52.037 -0.043 0.000 0.823 129 A CB -0.151 18.803 19.000 -0.076 0.000 0.846 129 A HN 0.029 nan 8.150 nan 0.000 0.486 130 K N 0.195 120.693 120.400 0.162 0.000 2.322 130 K HA 0.516 4.831 4.320 -0.009 0.000 0.283 130 K C 1.224 177.861 176.600 0.062 0.000 1.042 130 K CA 0.464 56.829 56.287 0.129 0.000 0.958 130 K CB 0.876 33.483 32.500 0.178 0.000 0.984 130 K HN 0.134 nan 8.250 nan 0.000 0.473 131 A N 4.226 127.045 122.820 -0.001 0.000 1.971 131 A HA -0.295 4.019 4.320 -0.009 0.000 0.222 131 A C 1.618 179.150 177.584 -0.086 0.000 1.182 131 A CA 2.283 54.301 52.037 -0.031 0.000 0.649 131 A CB -0.787 18.190 19.000 -0.038 0.000 0.818 131 A HN 0.945 nan 8.150 nan 0.000 0.458 132 E N -1.712 118.357 120.200 -0.218 0.000 2.265 132 E HA -0.143 4.202 4.350 -0.009 0.000 0.196 132 E C 0.604 176.944 176.600 -0.433 0.000 0.996 132 E CA 0.975 57.142 56.400 -0.388 0.000 0.832 132 E CB -0.350 28.994 29.700 -0.594 0.000 0.756 132 E HN 0.611 nan 8.360 nan 0.000 0.491 133 F N 1.489 121.455 119.950 0.026 0.000 2.639 133 F HA 0.292 4.814 4.527 -0.009 0.000 0.300 133 F C 0.527 176.353 175.800 0.043 0.000 1.109 133 F CA -0.720 57.314 58.000 0.056 0.000 1.335 133 F CB 0.132 39.160 39.000 0.047 0.000 1.014 133 F HN -0.185 nan 8.300 nan 0.000 0.537 134 K N 0.611 121.082 120.400 0.118 0.000 2.447 134 K HA 0.343 4.658 4.320 -0.009 0.000 0.281 134 K C 1.323 177.968 176.600 0.075 0.000 1.031 134 K CA 1.172 57.502 56.287 0.072 0.000 1.019 134 K CB -0.025 32.488 32.500 0.022 0.000 0.918 134 K HN 0.425 nan 8.250 nan 0.000 0.476 135 G N 3.367 112.206 108.800 0.065 0.000 2.179 135 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.260 135 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.260 135 G C 0.407 175.352 174.900 0.075 0.000 0.977 135 G CA 0.529 45.660 45.100 0.052 0.000 0.641 135 G HN 0.738 nan 8.290 nan 0.000 0.533 136 E N -0.636 119.644 120.200 0.133 0.000 2.526 136 E HA 0.275 4.620 4.350 -0.009 0.000 0.208 136 E C 0.407 177.117 176.600 0.183 0.000 0.997 136 E CA -0.270 56.229 56.400 0.165 0.000 0.961 136 E CB 0.708 30.583 29.700 0.290 0.000 1.030 136 E HN 0.431 nan 8.360 nan 0.000 0.483 137 I N 1.915 122.573 120.570 0.147 0.000 2.562 137 I HA 0.287 4.452 4.170 -0.009 0.000 0.301 137 I C 0.091 176.258 176.117 0.084 0.000 1.003 137 I CA -1.178 60.202 61.300 0.133 0.000 1.127 137 I CB 1.583 39.638 38.000 0.092 0.000 1.304 137 I HN -0.262 nan 8.210 nan 0.000 0.446 138 V N 3.458 123.420 119.914 0.080 0.000 2.656 138 V HA 0.793 4.908 4.120 -0.009 0.000 0.307 138 V C -0.571 175.560 176.094 0.062 0.000 1.051 138 V CA -0.686 61.648 62.300 0.056 0.000 0.893 138 V CB 2.308 34.154 31.823 0.037 0.000 0.999 138 V HN 0.860 nan 8.190 nan 0.000 0.426 139 M N 4.163 123.798 119.600 0.059 0.000 2.470 139 M HA 0.594 5.069 4.480 -0.009 0.000 0.285 139 M C -0.320 176.004 176.300 0.041 0.000 1.213 139 M CA -0.699 54.638 55.300 0.062 0.000 0.901 139 M CB 2.617 35.266 32.600 0.082 0.000 1.718 139 M HN 1.051 nan 8.290 nan 0.000 0.469 140 R N 1.921 122.432 120.500 0.019 0.000 2.738 140 R HA 0.394 4.728 4.340 -0.009 0.000 0.275 140 R C -0.019 176.252 176.300 -0.047 0.000 1.121 140 R CA -0.468 55.623 56.100 -0.014 0.000 1.207 140 R CB 0.354 30.637 30.300 -0.027 0.000 1.141 140 R HN 0.667 nan 8.270 nan 0.000 0.571 141 S N -0.630 115.029 115.700 -0.068 0.000 2.554 141 S HA 0.003 4.468 4.470 -0.009 0.000 0.290 141 S C 1.388 175.818 174.600 -0.284 0.000 1.309 141 S CA 0.241 58.376 58.200 -0.109 0.000 1.047 141 S CB 0.476 63.621 63.200 -0.091 0.000 0.828 141 S HN 0.688 nan 8.310 nan 0.000 0.509 142 A N 3.357 125.864 122.820 -0.522 0.000 2.125 142 A HA -0.026 4.288 4.320 -0.009 0.000 0.219 142 A C 2.140 179.418 177.584 -0.510 0.000 1.156 142 A CA 1.764 53.180 52.037 -1.035 0.000 0.671 142 A CB -1.109 16.858 19.000 -1.722 0.000 0.794 142 A HN 1.056 nan 8.150 nan 0.000 0.459 143 T N -2.579 111.819 114.554 -0.261 0.000 3.088 143 T HA 0.441 4.786 4.350 -0.009 0.000 0.259 143 T C 0.832 175.455 174.700 -0.127 0.000 1.122 143 T CA 0.447 62.463 62.100 -0.141 0.000 1.095 143 T CB -0.454 68.360 68.868 -0.090 0.000 0.930 143 T HN 0.603 nan 8.240 nan 0.000 0.508 144 A N 2.808 125.531 122.820 -0.162 0.000 2.440 144 A HA 0.513 4.828 4.320 -0.009 0.000 0.251 144 A C -0.875 176.630 177.584 -0.132 0.000 1.089 144 A CA -1.477 50.454 52.037 -0.178 0.000 0.779 144 A CB 0.338 19.216 19.000 -0.202 0.000 1.022 144 A HN 0.123 nan 8.150 nan 0.000 0.492 145 P HA -0.237 nan 4.420 nan 0.000 0.217 145 P C 0.734 178.090 177.300 0.095 0.000 1.158 145 P CA 1.806 64.879 63.100 -0.045 0.000 0.887 145 P CB -0.163 31.490 31.700 -0.079 0.000 0.792 146 Y N -0.557 119.806 120.300 0.105 0.000 2.165 146 Y HA -0.114 4.434 4.550 -0.004 0.000 0.286 146 Y C 2.597 178.551 175.900 0.091 0.000 1.155 146 Y CA 0.647 58.828 58.100 0.135 0.000 1.164 146 Y CB -1.846 36.716 38.460 0.172 0.000 0.978 146 Y HN -0.034 nan 8.280 nan 0.000 0.513 147 S N -0.108 115.700 115.700 0.180 0.000 2.368 147 S HA -0.152 4.313 4.470 -0.009 0.000 0.224 147 S C 1.939 176.682 174.600 0.238 0.000 1.029 147 S CA 1.319 59.602 58.200 0.138 0.000 0.988 147 S CB -0.189 62.965 63.200 -0.077 0.000 0.838 147 S HN 0.415 nan 8.310 nan 0.000 0.462 148 K N 0.722 121.232 120.400 0.184 0.000 2.057 148 K HA -0.015 4.300 4.320 -0.009 0.000 0.206 148 K C 2.282 178.936 176.600 0.091 0.000 1.050 148 K CA 1.574 57.987 56.287 0.210 0.000 0.935 148 K CB -0.398 32.175 32.500 0.121 0.000 0.715 148 K HN 0.208 nan 8.250 nan 0.000 0.439 149 T N 1.526 116.131 114.554 0.085 0.000 2.904 149 T HA -0.077 4.268 4.350 -0.009 0.000 0.267 149 T C 1.629 176.264 174.700 -0.108 0.000 1.059 149 T CA 0.740 62.871 62.100 0.052 0.000 1.137 149 T CB -0.125 68.835 68.868 0.154 0.000 0.879 149 T HN 0.064 nan 8.240 nan 0.000 0.467 150 L N 1.141 122.232 121.223 -0.221 0.000 2.046 150 L HA 0.076 4.410 4.340 -0.009 0.000 0.208 150 L C 2.098 178.629 176.870 -0.564 0.000 1.077 150 L CA 1.555 56.004 54.840 -0.652 0.000 0.747 150 L CB -0.753 41.051 42.059 -0.426 0.000 0.896 150 L HN 0.234 nan 8.230 nan 0.000 0.432 151 L N -0.900 120.126 121.223 -0.328 0.000 2.093 151 L HA -0.148 4.187 4.340 -0.009 0.000 0.208 151 L C 2.508 179.180 176.870 -0.330 0.000 1.085 151 L CA 1.332 55.928 54.840 -0.406 0.000 0.755 151 L CB -0.508 41.291 42.059 -0.434 0.000 0.904 151 L HN 0.432 nan 8.230 nan 0.000 0.435 152 A N -0.146 122.545 122.820 -0.215 0.000 1.908 152 A HA -0.264 4.051 4.320 -0.009 0.000 0.218 152 A C 2.467 179.956 177.584 -0.159 0.000 1.181 152 A CA 2.152 54.103 52.037 -0.144 0.000 0.627 152 A CB -0.747 18.212 19.000 -0.068 0.000 0.818 152 A HN 0.643 nan 8.150 nan 0.000 0.445 153 S N -0.251 115.320 115.700 -0.215 0.000 2.406 153 S HA -0.061 4.404 4.470 -0.009 0.000 0.228 153 S C 1.858 176.316 174.600 -0.238 0.000 1.020 153 S CA 1.258 59.350 58.200 -0.179 0.000 0.965 153 S CB -0.674 62.437 63.200 -0.148 0.000 0.798 153 S HN 0.471 nan 8.310 nan 0.000 0.488 154 I N 1.247 121.585 120.570 -0.387 0.000 2.315 154 I HA -0.098 4.067 4.170 -0.009 0.000 0.248 154 I C 2.307 178.283 176.117 -0.235 0.000 1.117 154 I CA 1.167 62.231 61.300 -0.392 0.000 1.404 154 I CB -0.345 37.239 38.000 -0.693 0.000 1.071 154 I HN 0.295 nan 8.210 nan 0.000 0.419 155 I N 0.706 121.155 120.570 -0.201 0.000 2.226 155 I HA -0.272 3.893 4.170 -0.009 0.000 0.245 155 I C 2.799 178.866 176.117 -0.084 0.000 1.100 155 I CA 1.292 62.520 61.300 -0.121 0.000 1.374 155 I CB -0.497 37.440 38.000 -0.106 0.000 1.057 155 I HN 0.162 nan 8.210 nan 0.000 0.413 156 A N 0.843 123.614 122.820 -0.082 0.000 1.940 156 A HA -0.213 4.102 4.320 -0.009 0.000 0.219 156 A C 2.113 179.673 177.584 -0.039 0.000 1.176 156 A CA 1.985 53.994 52.037 -0.047 0.000 0.631 156 A CB -0.565 18.414 19.000 -0.034 0.000 0.814 156 A HN 0.446 nan 8.150 nan 0.000 0.446 157 N N -0.657 118.011 118.700 -0.054 0.000 2.305 157 N HA -0.041 4.694 4.740 -0.009 0.000 0.179 157 N C 0.382 175.871 175.510 -0.034 0.000 1.019 157 N CA 1.276 54.305 53.050 -0.036 0.000 0.869 157 N CB -0.040 38.426 38.487 -0.035 0.000 1.000 157 N HN 0.414 nan 8.380 nan 0.000 0.431 158 D N -0.376 119.993 120.400 -0.052 0.000 2.441 158 D HA 0.212 4.847 4.640 -0.009 0.000 0.210 158 D C 0.768 177.051 176.300 -0.027 0.000 1.102 158 D CA 0.232 54.211 54.000 -0.036 0.000 0.840 158 D CB 1.557 42.332 40.800 -0.042 0.000 0.990 158 D HN 0.209 nan 8.370 nan 0.000 0.505 159 G N 2.149 110.928 108.800 -0.036 0.000 2.758 159 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.686 159 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.686 159 G C 0.719 175.603 174.900 -0.025 0.000 1.389 159 G CA -0.056 45.029 45.100 -0.025 0.000 0.845 159 G HN 0.259 nan 8.290 nan 0.000 0.572 160 N N 0.205 118.894 118.700 -0.019 0.000 2.289 160 N HA -0.194 4.541 4.740 -0.009 0.000 0.184 160 N C 1.920 177.433 175.510 0.005 0.000 1.016 160 N CA 1.434 54.475 53.050 -0.014 0.000 0.872 160 N CB -0.048 38.432 38.487 -0.012 0.000 0.973 160 N HN 0.733 nan 8.380 nan 0.000 0.433 161 K N 1.598 122.006 120.400 0.012 0.000 2.002 161 K HA -0.222 4.093 4.320 -0.009 0.000 0.209 161 K C 2.178 178.804 176.600 0.043 0.000 1.048 161 K CA 1.613 57.916 56.287 0.026 0.000 0.930 161 K CB -0.116 32.398 32.500 0.023 0.000 0.714 161 K HN 0.082 nan 8.250 nan 0.000 0.438 162 E N 0.518 120.742 120.200 0.039 0.000 2.110 162 E HA -0.117 4.228 4.350 -0.009 0.000 0.193 162 E C 1.710 178.369 176.600 0.098 0.000 0.988 162 E CA 1.654 58.093 56.400 0.064 0.000 0.804 162 E CB -0.484 29.240 29.700 0.040 0.000 0.745 162 E HN 0.411 nan 8.360 nan 0.000 0.458 163 A N 0.763 123.612 122.820 0.047 0.000 1.933 163 A HA -0.210 4.105 4.320 -0.009 0.000 0.218 163 A C 2.210 179.880 177.584 0.142 0.000 1.175 163 A CA 1.935 54.003 52.037 0.051 0.000 0.628 163 A CB -0.600 18.366 19.000 -0.056 0.000 0.814 163 A HN 0.287 nan 8.150 nan 0.000 0.444 164 K N -0.404 120.051 120.400 0.092 0.000 2.057 164 K HA 0.001 4.316 4.320 -0.009 0.000 0.206 164 K C 2.138 178.816 176.600 0.129 0.000 1.050 164 K CA 1.128 57.473 56.287 0.097 0.000 0.935 164 K CB -0.338 32.199 32.500 0.062 0.000 0.715 164 K HN 0.340 nan 8.250 nan 0.000 0.439 165 A N 0.346 123.243 122.820 0.127 0.000 1.940 165 A HA -0.201 4.114 4.320 -0.009 0.000 0.219 165 A C 1.922 179.603 177.584 0.162 0.000 1.176 165 A CA 1.533 53.643 52.037 0.122 0.000 0.631 165 A CB -1.003 18.063 19.000 0.109 0.000 0.814 165 A HN 0.729 nan 8.150 nan 0.000 0.446 166 W N 0.479 121.802 121.300 0.038 0.000 2.379 166 W HA -0.053 4.601 4.660 -0.009 0.000 0.307 166 W C 2.453 179.030 176.519 0.098 0.000 1.200 166 W CA 2.115 59.493 57.345 0.055 0.000 1.297 166 W CB -0.265 29.208 29.460 0.022 0.000 1.140 166 W HN 0.323 nan 8.180 nan 0.000 0.507 167 A N 0.450 123.398 122.820 0.214 0.000 1.902 167 A HA -0.214 4.101 4.320 -0.009 0.000 0.217 167 A C 2.037 179.724 177.584 0.172 0.000 1.181 167 A CA 1.996 54.124 52.037 0.151 0.000 0.623 167 A CB -0.985 18.168 19.000 0.255 0.000 0.818 167 A HN 0.396 nan 8.150 nan 0.000 0.443 168 K N -0.608 119.858 120.400 0.109 0.000 2.057 168 K HA -0.117 4.198 4.320 -0.009 0.000 0.207 168 K C 1.996 178.579 176.600 -0.028 0.000 1.049 168 K CA 1.516 57.828 56.287 0.042 0.000 0.931 168 K CB -0.518 32.006 32.500 0.040 0.000 0.714 168 K HN 0.379 nan 8.250 nan 0.000 0.440 169 G N 0.281 109.048 108.800 -0.055 0.000 2.408 169 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.217 169 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.217 169 G C 1.471 176.296 174.900 -0.125 0.000 1.150 169 G CA 0.716 45.770 45.100 -0.076 0.000 0.776 169 G HN 0.192 nan 8.290 nan 0.000 0.542 170 V N 0.991 120.758 119.914 -0.246 0.000 2.295 170 V HA -0.151 3.964 4.120 -0.009 0.000 0.246 170 V C 2.673 178.729 176.094 -0.064 0.000 1.049 170 V CA 1.656 63.822 62.300 -0.225 0.000 1.024 170 V CB -0.572 30.970 31.823 -0.469 0.000 0.648 170 V HN 0.399 nan 8.190 nan 0.000 0.447 171 L N -0.081 121.107 121.223 -0.057 0.000 2.013 171 L HA -0.278 4.057 4.340 -0.009 0.000 0.212 171 L C 2.652 179.405 176.870 -0.195 0.000 1.073 171 L CA 2.109 56.764 54.840 -0.308 0.000 0.753 171 L CB -0.335 41.350 42.059 -0.624 0.000 0.890 171 L HN 0.414 nan 8.230 nan 0.000 0.432 172 E N -0.394 119.728 120.200 -0.131 0.000 2.204 172 E HA -0.202 4.142 4.350 -0.009 0.000 0.194 172 E C 1.593 178.163 176.600 -0.049 0.000 0.989 172 E CA 1.348 57.697 56.400 -0.085 0.000 0.824 172 E CB -0.114 29.550 29.700 -0.060 0.000 0.756 172 E HN 0.676 nan 8.360 nan 0.000 0.477 173 N N 0.128 118.807 118.700 -0.034 0.000 2.422 173 N HA 0.051 4.786 4.740 -0.009 0.000 0.181 173 N C -0.118 175.403 175.510 0.018 0.000 1.080 173 N CA -0.318 52.738 53.050 0.011 0.000 0.893 173 N CB 0.295 38.805 38.487 0.039 0.000 0.973 173 N HN 0.021 nan 8.380 nan 0.000 0.456 174 L N 1.240 122.457 121.223 -0.009 0.000 2.540 174 L HA -0.005 4.330 4.340 -0.009 0.000 0.276 174 L C 1.551 178.424 176.870 0.006 0.000 1.212 174 L CA -0.556 54.287 54.840 0.005 0.000 0.893 174 L CB 0.614 42.666 42.059 -0.012 0.000 1.138 174 L HN 0.155 nan 8.230 nan 0.000 0.491 175 A N 2.910 125.743 122.820 0.021 0.000 1.930 175 A HA -0.043 4.272 4.320 -0.009 0.000 0.217 175 A C 1.029 178.614 177.584 0.002 0.000 1.175 175 A CA 1.713 53.759 52.037 0.015 0.000 0.627 175 A CB -0.295 18.717 19.000 0.021 0.000 0.815 175 A HN 0.796 nan 8.150 nan 0.000 0.443 176 T N -3.299 111.255 114.554 0.000 0.000 2.883 176 T HA 0.464 4.808 4.350 -0.009 0.000 0.301 176 T C -0.776 173.918 174.700 -0.011 0.000 1.158 176 T CA -1.085 61.010 62.100 -0.007 0.000 1.007 176 T CB 0.850 69.715 68.868 -0.004 0.000 1.186 176 T HN 0.099 nan 8.240 nan 0.000 0.499 177 N N 2.647 121.336 118.700 -0.019 0.000 2.353 177 N HA 0.192 4.927 4.740 -0.009 0.000 0.248 177 N C -2.400 173.107 175.510 -0.004 0.000 1.240 177 N CA -0.806 52.232 53.050 -0.020 0.000 0.862 177 N CB -0.031 38.442 38.487 -0.024 0.000 1.086 177 N HN 0.534 nan 8.380 nan 0.000 0.453 178 P HA 0.009 nan 4.420 nan 0.000 0.262 178 P C -0.117 177.179 177.300 -0.008 0.000 1.182 178 P CA 0.564 63.670 63.100 0.011 0.000 0.761 178 P CB 0.494 32.210 31.700 0.027 0.000 0.795 179 K N 2.940 123.332 120.400 -0.014 0.000 2.535 179 K HA 0.513 4.828 4.320 -0.009 0.000 0.250 179 K C 0.027 176.607 176.600 -0.033 0.000 0.948 179 K CA 0.099 56.372 56.287 -0.023 0.000 0.796 179 K CB 1.889 34.378 32.500 -0.017 0.000 1.216 179 K HN 0.767 nan 8.250 nan 0.000 0.432 180 G N 2.242 111.015 108.800 -0.044 0.000 2.752 180 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.234 180 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.234 180 G C 0.131 174.984 174.900 -0.077 0.000 1.367 180 G CA -0.297 44.768 45.100 -0.060 0.000 0.879 180 G HN 0.868 nan 8.290 nan 0.000 0.563 181 G N -1.927 106.811 108.800 -0.103 0.000 2.510 181 G HA2 0.483 4.438 3.960 -0.009 0.000 0.280 181 G HA3 0.483 4.438 3.960 -0.009 0.000 0.280 181 G C 0.743 175.539 174.900 -0.173 0.000 1.386 181 G CA 0.953 45.973 45.100 -0.133 0.000 1.047 181 G HN 0.686 nan 8.290 nan 0.000 0.527 182 D N -0.551 119.685 120.400 -0.272 0.000 2.149 182 D HA -0.116 4.519 4.640 -0.009 0.000 0.194 182 D C 2.544 178.650 176.300 -0.323 0.000 1.001 182 D CA 1.041 54.841 54.000 -0.333 0.000 0.849 182 D CB 0.004 40.429 40.800 -0.626 0.000 0.939 182 D HN 0.337 nan 8.370 nan 0.000 0.449 183 R N 0.115 120.375 120.500 -0.399 0.000 2.115 183 R HA -0.080 4.254 4.340 -0.009 0.000 0.230 183 R C 1.411 177.643 176.300 -0.113 0.000 1.111 183 R CA 0.992 56.969 56.100 -0.204 0.000 0.976 183 R CB -0.007 30.215 30.300 -0.129 0.000 0.870 183 R HN 0.181 nan 8.270 nan 0.000 0.445 184 D N 0.320 120.657 120.400 -0.104 0.000 2.183 184 D HA -0.109 4.526 4.640 -0.009 0.000 0.203 184 D C 1.824 178.101 176.300 -0.038 0.000 0.969 184 D CA 1.068 55.034 54.000 -0.057 0.000 0.842 184 D CB 0.085 40.855 40.800 -0.050 0.000 0.957 184 D HN 0.102 nan 8.370 nan 0.000 0.484 185 Q N 0.475 120.245 119.800 -0.050 0.000 2.079 185 Q HA 0.013 4.348 4.340 -0.009 0.000 0.200 185 Q C 2.099 178.089 176.000 -0.017 0.000 0.974 185 Q CA 1.473 57.262 55.803 -0.024 0.000 0.840 185 Q CB -0.337 28.388 28.738 -0.020 0.000 0.898 185 Q HN 0.229 nan 8.270 nan 0.000 0.430 186 A N 0.692 123.488 122.820 -0.039 0.000 1.902 186 A HA -0.212 4.103 4.320 -0.009 0.000 0.217 186 A C 1.961 179.558 177.584 0.023 0.000 1.181 186 A CA 1.473 53.495 52.037 -0.025 0.000 0.623 186 A CB -0.376 18.590 19.000 -0.056 0.000 0.818 186 A HN 0.237 nan 8.150 nan 0.000 0.443 187 R N -0.594 119.915 120.500 0.014 0.000 2.096 187 R HA -0.139 4.196 4.340 -0.009 0.000 0.235 187 R C 2.420 178.790 176.300 0.118 0.000 1.127 187 R CA 1.557 57.697 56.100 0.067 0.000 0.968 187 R CB -0.309 30.005 30.300 0.022 0.000 0.861 187 R HN 0.689 nan 8.270 nan 0.000 0.440 188 Q N 0.006 119.840 119.800 0.056 0.000 2.124 188 Q HA -0.117 4.217 4.340 -0.009 0.000 0.202 188 Q C 2.177 178.196 176.000 0.031 0.000 0.977 188 Q CA 1.349 57.176 55.803 0.039 0.000 0.850 188 Q CB 0.027 28.775 28.738 0.017 0.000 0.901 188 Q HN 0.178 nan 8.270 nan 0.000 0.429 189 V N 0.534 120.467 119.914 0.033 0.000 2.427 189 V HA -0.224 3.891 4.120 -0.009 0.000 0.248 189 V C 1.874 177.979 176.094 0.018 0.000 1.051 189 V CA 1.577 63.878 62.300 0.002 0.000 1.048 189 V CB -0.554 31.264 31.823 -0.008 0.000 0.666 189 V HN 0.325 nan 8.190 nan 0.000 0.456 190 F N 1.884 121.801 119.950 -0.056 0.000 2.095 190 F HA -0.166 4.355 4.527 -0.009 0.000 0.298 190 F C 2.181 177.958 175.800 -0.039 0.000 1.104 190 F CA 1.692 59.663 58.000 -0.049 0.000 1.232 190 F CB -0.457 38.517 39.000 -0.044 0.000 0.987 190 F HN 0.078 nan 8.300 nan 0.000 0.475 191 A N -0.382 122.407 122.820 -0.053 0.000 2.167 191 A HA 0.302 4.617 4.320 -0.009 0.000 0.214 191 A C 1.928 179.424 177.584 -0.147 0.000 1.151 191 A CA 0.958 52.918 52.037 -0.127 0.000 0.735 191 A CB -1.424 17.602 19.000 0.042 0.000 0.802 191 A HN 1.164 nan 8.150 nan 0.000 0.467 192 G N -0.733 107.989 108.800 -0.129 0.000 2.157 192 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.248 192 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.248 192 G C 0.629 175.489 174.900 -0.066 0.000 0.979 192 G CA 0.803 45.838 45.100 -0.109 0.000 0.650 192 G HN 0.630 nan 8.290 nan 0.000 0.529 193 E N 0.014 120.188 120.200 -0.042 0.000 2.347 193 E HA 0.457 4.802 4.350 -0.009 0.000 0.196 193 E C 1.131 177.720 176.600 -0.018 0.000 1.008 193 E CA 1.205 57.592 56.400 -0.023 0.000 0.852 193 E CB -0.028 29.666 29.700 -0.009 0.000 0.783 193 E HN 1.230 nan 8.360 nan 0.000 0.505 194 A N -0.365 122.438 122.820 -0.029 0.000 2.594 194 A HA 0.369 4.684 4.320 -0.009 0.000 0.295 194 A C -0.203 177.326 177.584 -0.091 0.000 1.071 194 A CA -0.705 51.317 52.037 -0.026 0.000 0.685 194 A CB 1.439 20.444 19.000 0.007 0.000 1.285 194 A HN 0.034 nan 8.150 nan 0.000 0.405 195 K N -0.352 119.959 120.400 -0.149 0.000 2.186 195 K HA 0.200 4.515 4.320 -0.009 0.000 0.202 195 K C -0.938 175.235 176.600 -0.712 0.000 1.052 195 K CA 1.251 57.260 56.287 -0.463 0.000 0.965 195 K CB 0.036 32.173 32.500 -0.606 0.000 0.746 195 K HN 0.545 nan 8.250 nan 0.000 0.457 196 F N -0.096 119.853 119.950 -0.000 0.000 2.569 196 F HA 0.478 4.999 4.527 -0.009 0.000 0.312 196 F C -0.646 175.146 175.800 -0.013 0.000 1.109 196 F CA -1.288 56.702 58.000 -0.017 0.000 0.919 196 F CB 1.898 40.840 39.000 -0.097 0.000 1.211 196 F HN -0.252 nan 8.300 nan 0.000 0.446 197 A N 1.993 124.918 122.820 0.175 0.000 2.356 197 A HA 0.777 5.092 4.320 -0.009 0.000 0.310 197 A C -1.346 176.291 177.584 0.088 0.000 1.075 197 A CA -0.782 51.311 52.037 0.093 0.000 0.746 197 A CB 1.170 20.192 19.000 0.035 0.000 1.221 197 A HN 0.530 nan 8.150 nan 0.000 0.443 198 V N 4.144 124.114 119.914 0.094 0.000 2.455 198 V HA 0.560 4.675 4.120 -0.009 0.000 0.273 198 V C 0.284 176.424 176.094 0.076 0.000 1.045 198 V CA 0.472 62.840 62.300 0.113 0.000 0.976 198 V CB -0.105 31.817 31.823 0.166 0.000 0.993 198 V HN 1.004 nan 8.190 nan 0.000 0.475 199 M N 3.239 122.867 119.600 0.046 0.000 2.643 199 M HA 0.627 5.102 4.480 -0.009 0.000 0.276 199 M C -1.420 174.857 176.300 -0.038 0.000 1.200 199 M CA -0.869 54.437 55.300 0.008 0.000 0.863 199 M CB 2.048 34.622 32.600 -0.043 0.000 1.711 199 M HN 0.254 nan 8.290 nan 0.000 0.492 200 N N 1.567 120.229 118.700 -0.063 0.000 2.530 200 N HA 0.241 4.976 4.740 -0.009 0.000 0.273 200 N C 0.901 176.150 175.510 -0.435 0.000 1.173 200 N CA 0.418 53.307 53.050 -0.268 0.000 0.967 200 N CB 1.609 39.761 38.487 -0.558 0.000 1.109 200 N HN 0.880 nan 8.380 nan 0.000 0.453 201 T N -0.743 113.579 114.554 -0.386 0.000 2.759 201 T HA -0.246 4.099 4.350 -0.009 0.000 0.269 201 T C 1.745 176.066 174.700 -0.631 0.000 1.042 201 T CA 1.541 63.292 62.100 -0.582 0.000 1.140 201 T CB -0.706 67.915 68.868 -0.413 0.000 0.864 201 T HN 0.700 nan 8.240 nan 0.000 0.455 202 Y N 0.094 120.215 120.300 -0.298 0.000 2.352 202 Y HA 0.092 4.636 4.550 -0.010 0.000 0.292 202 Y C 2.112 177.923 175.900 -0.148 0.000 1.136 202 Y CA -0.189 57.807 58.100 -0.173 0.000 1.227 202 Y CB -1.219 37.055 38.460 -0.310 0.000 0.991 202 Y HN 0.110 nan 8.280 nan 0.000 0.545 203 Y N 0.804 120.834 120.300 -0.450 0.000 2.274 203 Y HA -0.163 4.382 4.550 -0.008 0.000 0.290 203 Y C 2.379 178.194 175.900 -0.142 0.000 1.145 203 Y CA 1.097 59.078 58.100 -0.197 0.000 1.203 203 Y CB -0.614 37.694 38.460 -0.252 0.000 0.984 203 Y HN 0.210 nan 8.280 nan 0.000 0.533 204 I N -0.845 119.663 120.570 -0.103 0.000 2.226 204 I HA -0.255 3.910 4.170 -0.009 0.000 0.245 204 I C 2.664 178.762 176.117 -0.032 0.000 1.100 204 I CA 1.483 62.717 61.300 -0.110 0.000 1.374 204 I CB -0.943 36.891 38.000 -0.277 0.000 1.057 204 I HN 0.264 nan 8.210 nan 0.000 0.413 205 G N 1.140 109.968 108.800 0.047 0.000 2.421 205 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.216 205 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.216 205 G C 1.732 176.254 174.900 -0.629 0.000 1.171 205 G CA 0.434 45.304 45.100 -0.383 0.000 0.775 205 G HN 0.248 nan 8.290 nan 0.000 0.543 206 L N -0.181 120.949 121.223 -0.155 0.000 2.046 206 L HA -0.039 4.296 4.340 -0.009 0.000 0.208 206 L C 2.923 179.797 176.870 0.007 0.000 1.077 206 L CA 0.622 55.495 54.840 0.056 0.000 0.747 206 L CB -0.356 41.861 42.059 0.263 0.000 0.896 206 L HN 0.203 nan 8.230 nan 0.000 0.432 207 L N -0.514 120.704 121.223 -0.008 0.000 2.027 207 L HA -0.199 4.136 4.340 -0.009 0.000 0.206 207 L C 2.555 179.378 176.870 -0.079 0.000 1.074 207 L CA 1.346 56.167 54.840 -0.032 0.000 0.745 207 L CB -0.420 41.615 42.059 -0.041 0.000 0.898 207 L HN 0.145 nan 8.230 nan 0.000 0.433 208 K N -0.125 120.204 120.400 -0.118 0.000 2.209 208 K HA -0.097 4.218 4.320 -0.009 0.000 0.204 208 K C 0.994 177.526 176.600 -0.113 0.000 1.048 208 K CA 0.925 57.142 56.287 -0.117 0.000 0.940 208 K CB -0.072 32.354 32.500 -0.123 0.000 0.729 208 K HN 0.303 nan 8.250 nan 0.000 0.451 209 N N 0.547 119.162 118.700 -0.141 0.000 2.234 209 N HA 0.001 4.736 4.740 -0.009 0.000 0.227 209 N C -0.419 175.098 175.510 0.011 0.000 1.151 209 N CA 0.040 53.051 53.050 -0.064 0.000 0.865 209 N CB 0.993 39.432 38.487 -0.079 0.000 1.066 209 N HN -0.020 nan 8.380 nan 0.000 0.515 210 S N 0.545 116.244 115.700 -0.001 0.000 2.603 210 S HA 0.153 4.618 4.470 -0.009 0.000 0.268 210 S C 1.353 175.969 174.600 0.027 0.000 1.317 210 S CA -0.256 57.961 58.200 0.030 0.000 1.012 210 S CB 1.186 64.395 63.200 0.015 0.000 0.926 210 S HN 0.108 nan 8.310 nan 0.000 0.539 211 K N 1.538 121.964 120.400 0.042 0.000 2.362 211 K HA -0.026 4.289 4.320 -0.009 0.000 0.200 211 K C 0.293 176.904 176.600 0.019 0.000 1.046 211 K CA 0.355 56.663 56.287 0.035 0.000 0.952 211 K CB -0.301 32.227 32.500 0.047 0.000 0.753 211 K HN 0.415 nan 8.250 nan 0.000 0.466 212 N N 1.397 120.103 118.700 0.011 0.000 2.426 212 N HA 0.089 4.824 4.740 -0.009 0.000 0.257 212 N C -2.192 173.303 175.510 -0.026 0.000 1.002 212 N CA -2.377 50.670 53.050 -0.004 0.000 0.942 212 N CB 1.561 40.045 38.487 -0.005 0.000 1.112 212 N HN -0.245 nan 8.380 nan 0.000 0.499 213 P HA -0.154 nan 4.420 nan 0.000 0.216 213 P C 0.754 178.010 177.300 -0.072 0.000 1.150 213 P CA 1.560 64.638 63.100 -0.036 0.000 0.843 213 P CB 0.395 32.082 31.700 -0.020 0.000 0.787 214 K N -0.722 119.630 120.400 -0.079 0.000 2.097 214 K HA -0.140 4.175 4.320 -0.009 0.000 0.206 214 K C 1.598 178.064 176.600 -0.223 0.000 1.049 214 K CA 1.427 57.631 56.287 -0.138 0.000 0.933 214 K CB -0.497 31.946 32.500 -0.094 0.000 0.717 214 K HN 0.133 nan 8.250 nan 0.000 0.442 215 D N 0.362 120.673 120.400 -0.149 0.000 2.183 215 D HA -0.085 4.549 4.640 -0.009 0.000 0.203 215 D C 1.889 178.093 176.300 -0.161 0.000 0.969 215 D CA 0.596 54.504 54.000 -0.153 0.000 0.842 215 D CB -0.033 40.724 40.800 -0.073 0.000 0.957 215 D HN -0.098 nan 8.370 nan 0.000 0.484 216 V N 1.184 121.023 119.914 -0.124 0.000 2.343 216 V HA -0.237 3.878 4.120 -0.009 0.000 0.247 216 V C 2.260 178.270 176.094 -0.140 0.000 1.051 216 V CA 1.630 63.867 62.300 -0.105 0.000 1.036 216 V CB -0.401 31.383 31.823 -0.065 0.000 0.654 216 V HN 0.215 nan 8.190 nan 0.000 0.451 217 E N -0.216 119.863 120.200 -0.202 0.000 2.077 217 E HA -0.179 4.166 4.350 -0.009 0.000 0.193 217 E C 2.274 178.636 176.600 -0.396 0.000 0.989 217 E CA 1.527 57.785 56.400 -0.237 0.000 0.800 217 E CB -0.240 29.293 29.700 -0.278 0.000 0.746 217 E HN 0.449 nan 8.360 nan 0.000 0.452 218 V N 0.904 120.410 119.914 -0.680 0.000 2.255 218 V HA -0.252 3.863 4.120 -0.009 0.000 0.247 218 V C 2.371 178.361 176.094 -0.173 0.000 1.051 218 V CA 2.139 64.099 62.300 -0.566 0.000 1.018 218 V CB -1.119 30.439 31.823 -0.441 0.000 0.641 218 V HN 0.439 nan 8.190 nan 0.000 0.445 219 G N 0.180 108.888 108.800 -0.153 0.000 2.446 219 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.217 219 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.217 219 G C 1.360 176.222 174.900 -0.062 0.000 1.168 219 G CA 1.050 46.094 45.100 -0.092 0.000 0.771 219 G HN 0.533 nan 8.290 nan 0.000 0.551 220 N N 0.938 119.607 118.700 -0.052 0.000 2.348 220 N HA -0.111 4.624 4.740 -0.009 0.000 0.185 220 N C 2.404 177.918 175.510 0.008 0.000 1.019 220 N CA 1.393 54.432 53.050 -0.018 0.000 0.880 220 N CB -0.210 38.274 38.487 -0.005 0.000 0.965 220 N HN 0.474 nan 8.380 nan 0.000 0.437 221 S N -0.582 115.146 115.700 0.046 0.000 2.562 221 S HA 0.109 4.573 4.470 -0.009 0.000 0.221 221 S C 0.646 175.223 174.600 -0.039 0.000 0.975 221 S CA -0.193 58.049 58.200 0.070 0.000 0.918 221 S CB -0.170 63.179 63.200 0.250 0.000 0.772 221 S HN 0.116 nan 8.310 nan 0.000 0.531 222 L N 2.198 123.365 121.223 -0.093 0.000 2.276 222 L HA 0.644 4.979 4.340 -0.009 0.000 0.286 222 L C 0.759 177.425 176.870 -0.339 0.000 1.061 222 L CA -0.562 54.152 54.840 -0.211 0.000 0.807 222 L CB 1.040 42.992 42.059 -0.177 0.000 1.177 222 L HN 0.263 nan 8.230 nan 0.000 0.429 223 G N 3.770 112.156 108.800 -0.689 0.000 2.410 223 G HA2 0.712 4.666 3.960 -0.009 0.000 0.330 223 G HA3 0.712 4.666 3.960 -0.009 0.000 0.330 223 G C -0.691 173.735 174.900 -0.790 0.000 1.142 223 G CA -0.590 43.965 45.100 -0.907 0.000 0.902 223 G HN 0.460 nan 8.290 nan 0.000 0.491 224 I N 1.055 121.371 120.570 -0.423 0.000 2.378 224 I HA 0.310 4.475 4.170 -0.009 0.000 0.291 224 I C -0.394 175.604 176.117 -0.199 0.000 0.992 224 I CA -0.549 60.506 61.300 -0.408 0.000 1.154 224 I CB 1.998 39.589 38.000 -0.682 0.000 1.315 224 I HN 0.175 nan 8.210 nan 0.000 0.448 225 I N 6.278 126.777 120.570 -0.118 0.000 2.304 225 I HA 0.215 4.380 4.170 -0.009 0.000 0.291 225 I C -0.573 175.367 176.117 -0.295 0.000 1.018 225 I CA -0.284 60.961 61.300 -0.092 0.000 1.260 225 I CB 0.499 38.496 38.000 -0.005 0.000 1.390 225 I HN 0.373 nan 8.210 nan 0.000 0.475 226 F N 8.113 128.032 119.950 -0.053 0.000 2.439 226 F HA 0.291 4.812 4.527 -0.008 0.000 0.356 226 F C -1.890 173.847 175.800 -0.104 0.000 1.161 226 F CA -2.013 55.925 58.000 -0.104 0.000 1.151 226 F CB 0.064 39.024 39.000 -0.066 0.000 1.222 226 F HN 0.240 nan 8.300 nan 0.000 0.558 227 P HA 0.066 nan 4.420 nan 0.000 0.269 227 P C -0.401 176.804 177.300 -0.158 0.000 1.215 227 P CA 0.037 62.948 63.100 -0.314 0.000 0.780 227 P CB 0.406 31.491 31.700 -1.025 0.000 0.898 228 N N -0.594 118.025 118.700 -0.134 0.000 2.747 228 N HA -0.173 4.562 4.740 -0.009 0.000 0.249 228 N C 0.700 176.230 175.510 0.032 0.000 1.107 228 N CA 0.520 53.554 53.050 -0.028 0.000 0.707 228 N CB -1.505 36.994 38.487 0.020 0.000 1.054 228 N HN 0.479 nan 8.380 nan 0.000 0.555 229 Q N -0.049 119.778 119.800 0.045 0.000 2.224 229 Q HA -0.055 4.280 4.340 -0.009 0.000 0.203 229 Q C 0.796 176.820 176.000 0.040 0.000 0.970 229 Q CA 1.201 57.043 55.803 0.066 0.000 0.865 229 Q CB 0.043 28.836 28.738 0.091 0.000 0.922 229 Q HN 0.555 nan 8.270 nan 0.000 0.445 230 D N 0.263 120.681 120.400 0.029 0.000 2.347 230 D HA -0.031 4.603 4.640 -0.009 0.000 0.215 230 D C 1.151 177.462 176.300 0.019 0.000 0.976 230 D CA 0.362 54.375 54.000 0.022 0.000 0.884 230 D CB 0.253 41.064 40.800 0.018 0.000 0.915 230 D HN 0.461 nan 8.370 nan 0.000 0.526 231 N N -0.006 118.708 118.700 0.023 0.000 2.517 231 N HA -0.008 4.727 4.740 -0.009 0.000 0.121 231 N C 1.489 177.015 175.510 0.027 0.000 1.776 231 N CA -0.346 52.717 53.050 0.022 0.000 1.255 231 N CB 0.364 38.866 38.487 0.024 0.000 0.954 231 N HN -0.071 nan 8.380 nan 0.000 0.414 232 R N 0.366 120.890 120.500 0.040 0.000 2.236 232 R HA 0.350 4.685 4.340 -0.009 0.000 0.208 232 R C 0.899 177.236 176.300 0.061 0.000 1.036 232 R CA 0.750 56.876 56.100 0.044 0.000 1.001 232 R CB -0.371 29.961 30.300 0.053 0.000 0.896 232 R HN 0.621 nan 8.270 nan 0.000 0.464 233 G N 0.092 108.941 108.800 0.083 0.000 2.661 233 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.685 233 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.685 233 G C -0.742 174.280 174.900 0.204 0.000 1.298 233 G CA -0.434 44.736 45.100 0.118 0.000 0.855 233 G HN 0.144 nan 8.290 nan 0.000 0.560 234 T N 1.259 115.980 114.554 0.278 0.000 2.907 234 T HA 0.344 4.689 4.350 -0.009 0.000 0.298 234 T C 0.690 175.624 174.700 0.390 0.000 1.017 234 T CA 0.154 62.484 62.100 0.384 0.000 1.118 234 T CB 0.733 69.865 68.868 0.440 0.000 0.948 234 T HN 0.663 nan 8.240 nan 0.000 0.531 235 H N 2.990 122.284 119.070 0.374 0.000 3.026 235 H HA 0.143 4.694 4.556 -0.009 0.000 0.289 235 H C -0.701 174.740 175.328 0.189 0.000 1.022 235 H CA -0.205 55.953 56.048 0.184 0.000 1.477 235 H CB 0.061 29.815 29.762 -0.013 0.000 1.510 235 H HN 0.272 nan 8.280 nan 0.000 0.535 236 I N 5.720 126.106 120.570 -0.305 0.000 2.412 236 I HA 0.132 4.297 4.170 -0.009 0.000 0.296 236 I C 0.367 176.204 176.117 -0.467 0.000 0.987 236 I CA -0.339 60.824 61.300 -0.228 0.000 1.180 236 I CB 1.497 39.485 38.000 -0.019 0.000 1.340 236 I HN 0.615 nan 8.210 nan 0.000 0.455 237 N N 4.787 123.347 118.700 -0.233 0.000 2.469 237 N HA 0.680 5.415 4.740 -0.009 0.000 0.286 237 N C -1.268 174.244 175.510 0.003 0.000 1.275 237 N CA -0.574 52.413 53.050 -0.106 0.000 0.790 237 N CB 2.153 40.645 38.487 0.008 0.000 1.446 237 N HN 0.505 nan 8.380 nan 0.000 0.501 238 I N -2.167 118.412 120.570 0.015 0.000 2.740 238 I HA 0.584 4.749 4.170 -0.009 0.000 0.303 238 I C 0.021 176.158 176.117 0.035 0.000 1.044 238 I CA -0.847 60.471 61.300 0.030 0.000 1.064 238 I CB 1.989 40.005 38.000 0.027 0.000 1.249 238 I HN 0.256 nan 8.210 nan 0.000 0.433 239 S N 2.313 118.026 115.700 0.022 0.000 2.554 239 S HA 0.877 5.342 4.470 -0.009 0.000 0.278 239 S C -0.171 174.446 174.600 0.028 0.000 1.242 239 S CA 0.081 58.292 58.200 0.018 0.000 1.051 239 S CB 0.791 63.976 63.200 -0.026 0.000 0.986 239 S HN 1.133 nan 8.310 nan 0.000 0.502 240 G N 2.314 111.128 108.800 0.024 0.000 2.727 240 G HA2 0.696 4.651 3.960 -0.009 0.000 0.289 240 G HA3 0.696 4.651 3.960 -0.009 0.000 0.289 240 G C -1.831 173.115 174.900 0.075 0.000 1.418 240 G CA -0.624 44.527 45.100 0.086 0.000 0.818 240 G HN 0.832 nan 8.290 nan 0.000 0.486 241 I N -0.610 120.076 120.570 0.193 0.000 2.802 241 I HA 0.790 4.955 4.170 -0.009 0.000 0.298 241 I C -0.756 175.564 176.117 0.338 0.000 1.176 241 I CA -0.905 60.516 61.300 0.202 0.000 1.025 241 I CB 2.200 40.318 38.000 0.197 0.000 1.243 241 I HN 1.001 nan 8.210 nan 0.000 0.424 242 A N 6.891 129.890 122.820 0.299 0.000 2.594 242 A HA 0.606 4.921 4.320 -0.009 0.000 0.295 242 A C -1.322 176.421 177.584 0.265 0.000 1.071 242 A CA -0.654 51.596 52.037 0.354 0.000 0.685 242 A CB 1.796 21.026 19.000 0.383 0.000 1.285 242 A HN 0.771 nan 8.150 nan 0.000 0.405 243 M N 2.355 122.093 119.600 0.230 0.000 2.180 243 M HA 0.393 4.868 4.480 -0.009 0.000 0.358 243 M C 0.604 176.985 176.300 0.135 0.000 1.233 243 M CA -0.116 55.272 55.300 0.148 0.000 1.114 243 M CB 0.813 33.481 32.600 0.114 0.000 1.594 243 M HN 0.912 nan 8.290 nan 0.000 0.467 244 T N 1.386 115.988 114.554 0.081 0.000 2.913 244 T HA 0.181 4.526 4.350 -0.009 0.000 0.297 244 T C 0.847 175.563 174.700 0.026 0.000 1.029 244 T CA -0.681 61.444 62.100 0.041 0.000 1.104 244 T CB 1.244 70.088 68.868 -0.040 0.000 0.964 244 T HN 0.880 nan 8.240 nan 0.000 0.532 245 K N 0.942 121.357 120.400 0.024 0.000 2.147 245 K HA -0.138 4.177 4.320 -0.009 0.000 0.205 245 K C 2.309 178.909 176.600 0.000 0.000 1.049 245 K CA 1.492 57.790 56.287 0.019 0.000 0.936 245 K CB -0.405 32.107 32.500 0.019 0.000 0.722 245 K HN 0.783 nan 8.250 nan 0.000 0.446 246 S N -0.073 115.615 115.700 -0.020 0.000 2.555 246 S HA -0.044 4.421 4.470 -0.009 0.000 0.230 246 S C 0.855 175.433 174.600 -0.036 0.000 0.978 246 S CA 0.179 58.359 58.200 -0.032 0.000 0.934 246 S CB -0.136 63.030 63.200 -0.057 0.000 0.766 246 S HN 0.203 nan 8.310 nan 0.000 0.533 247 S N 1.515 117.197 115.700 -0.030 0.000 2.544 247 S HA 0.142 4.607 4.470 -0.009 0.000 0.290 247 S C 0.897 175.487 174.600 -0.016 0.000 1.276 247 S CA -0.375 57.808 58.200 -0.029 0.000 1.075 247 S CB 0.286 63.480 63.200 -0.011 0.000 0.849 247 S HN 0.368 nan 8.310 nan 0.000 0.494 248 K N 3.319 123.707 120.400 -0.019 0.000 2.360 248 K HA 0.182 4.497 4.320 -0.009 0.000 0.196 248 K C -0.191 176.407 176.600 -0.003 0.000 1.049 248 K CA 0.118 56.399 56.287 -0.009 0.000 1.049 248 K CB 0.156 32.650 32.500 -0.010 0.000 0.881 248 K HN 0.565 nan 8.250 nan 0.000 0.542 249 N N 2.102 120.799 118.700 -0.004 0.000 2.806 249 N HA 0.118 4.853 4.740 -0.009 0.000 0.315 249 N C 0.548 176.067 175.510 0.015 0.000 1.738 249 N CA 0.007 53.061 53.050 0.006 0.000 0.993 249 N CB 1.143 39.634 38.487 0.006 0.000 1.324 249 N HN 0.173 nan 8.380 nan 0.000 0.493 250 Q N 0.030 119.840 119.800 0.016 0.000 2.167 250 Q HA -0.150 4.185 4.340 -0.009 0.000 0.202 250 Q C 1.132 177.151 176.000 0.032 0.000 0.970 250 Q CA 1.160 56.977 55.803 0.023 0.000 0.855 250 Q CB 0.152 28.903 28.738 0.021 0.000 0.911 250 Q HN 0.342 nan 8.270 nan 0.000 0.438 251 D N 0.674 121.093 120.400 0.031 0.000 2.092 251 D HA -0.175 4.460 4.640 -0.009 0.000 0.193 251 D C 1.782 178.120 176.300 0.063 0.000 0.994 251 D CA 1.707 55.729 54.000 0.037 0.000 0.828 251 D CB -0.088 40.728 40.800 0.026 0.000 0.963 251 D HN 0.217 nan 8.370 nan 0.000 0.450 252 A N 0.414 123.279 122.820 0.076 0.000 1.933 252 A HA 0.070 4.385 4.320 -0.009 0.000 0.218 252 A C 2.389 180.066 177.584 0.155 0.000 1.175 252 A CA 2.295 54.417 52.037 0.143 0.000 0.628 252 A CB -1.063 18.012 19.000 0.126 0.000 0.814 252 A HN 0.336 nan 8.150 nan 0.000 0.444 253 A N 0.152 123.020 122.820 0.079 0.000 1.883 253 A HA -0.204 4.111 4.320 -0.009 0.000 0.217 253 A C 2.113 179.751 177.584 0.090 0.000 1.186 253 A CA 1.932 54.007 52.037 0.063 0.000 0.624 253 A CB -0.479 18.541 19.000 0.035 0.000 0.822 253 A HN 0.561 nan 8.150 nan 0.000 0.444 254 K N -0.209 120.229 120.400 0.064 0.000 2.097 254 K HA -0.097 4.218 4.320 -0.009 0.000 0.205 254 K C 2.066 178.695 176.600 0.049 0.000 1.050 254 K CA 1.408 57.714 56.287 0.031 0.000 0.938 254 K CB -0.155 32.352 32.500 0.013 0.000 0.718 254 K HN 0.413 nan 8.250 nan 0.000 0.442 255 K N 0.306 120.770 120.400 0.107 0.000 2.032 255 K HA -0.164 4.151 4.320 -0.009 0.000 0.209 255 K C 2.018 178.760 176.600 0.238 0.000 1.048 255 K CA 1.496 57.884 56.287 0.167 0.000 0.927 255 K CB -0.239 32.400 32.500 0.233 0.000 0.712 255 K HN 0.070 nan 8.250 nan 0.000 0.441 256 F N 1.591 121.539 119.950 -0.003 0.000 2.146 256 F HA -0.152 4.370 4.527 -0.008 0.000 0.298 256 F C 2.171 177.905 175.800 -0.110 0.000 1.096 256 F CA 1.409 59.193 58.000 -0.360 0.000 1.275 256 F CB -0.095 38.505 39.000 -0.667 0.000 1.008 256 F HN -0.076 nan 8.300 nan 0.000 0.480 257 M N 0.066 119.689 119.600 0.038 0.000 2.080 257 M HA -0.239 4.236 4.480 -0.009 0.000 0.260 257 M C 2.060 178.299 176.300 -0.101 0.000 1.068 257 M CA 2.051 57.326 55.300 -0.040 0.000 1.109 257 M CB -0.603 31.966 32.600 -0.051 0.000 1.342 257 M HN 0.157 nan 8.290 nan 0.000 0.405 258 E N -0.256 119.897 120.200 -0.079 0.000 2.077 258 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 258 E C 1.833 178.338 176.600 -0.157 0.000 0.989 258 E CA 1.202 57.531 56.400 -0.119 0.000 0.800 258 E CB -0.299 29.252 29.700 -0.248 0.000 0.746 258 E HN 0.416 nan 8.360 nan 0.000 0.452 259 F N 1.281 121.069 119.950 -0.269 0.000 2.202 259 F HA -0.205 4.316 4.527 -0.009 0.000 0.301 259 F C 2.097 177.715 175.800 -0.302 0.000 1.082 259 F CA 1.162 59.010 58.000 -0.253 0.000 1.313 259 F CB 0.046 38.955 39.000 -0.152 0.000 1.024 259 F HN -0.036 nan 8.300 nan 0.000 0.495 260 M N -0.612 118.767 119.600 -0.368 0.000 2.374 260 M HA -0.080 4.395 4.480 -0.009 0.000 0.264 260 M C 1.551 177.705 176.300 -0.244 0.000 1.067 260 M CA 0.915 55.987 55.300 -0.380 0.000 1.103 260 M CB -0.916 31.494 32.600 -0.317 0.000 1.402 260 M HN 0.119 nan 8.290 nan 0.000 0.444 261 L N 0.336 121.484 121.223 -0.126 0.000 2.628 261 L HA 0.147 4.481 4.340 -0.009 0.000 0.229 261 L C 1.032 177.884 176.870 -0.030 0.000 1.137 261 L CA 0.204 55.031 54.840 -0.022 0.000 0.909 261 L CB -0.975 41.166 42.059 0.137 0.000 1.137 261 L HN 0.235 nan 8.230 nan 0.000 0.470 262 S N -0.747 114.861 115.700 -0.153 0.000 2.593 262 S HA 0.251 4.716 4.470 -0.009 0.000 0.269 262 S C -1.504 172.947 174.600 -0.249 0.000 1.334 262 S CA -0.902 57.191 58.200 -0.179 0.000 1.015 262 S CB 1.317 64.333 63.200 -0.307 0.000 0.912 262 S HN -0.059 nan 8.310 nan 0.000 0.541 263 P HA -0.167 nan 4.420 nan 0.000 0.214 263 P C 1.448 178.632 177.300 -0.193 0.000 1.163 263 P CA 1.633 64.608 63.100 -0.208 0.000 0.889 263 P CB 0.021 31.621 31.700 -0.167 0.000 0.790 264 E N -0.806 119.276 120.200 -0.196 0.000 2.106 264 E HA -0.147 4.198 4.350 -0.009 0.000 0.192 264 E C 1.767 178.232 176.600 -0.225 0.000 0.984 264 E CA 0.949 57.242 56.400 -0.177 0.000 0.806 264 E CB -0.302 29.314 29.700 -0.140 0.000 0.750 264 E HN 0.005 nan 8.360 nan 0.000 0.458 265 I N 1.253 121.619 120.570 -0.340 0.000 2.406 265 I HA -0.169 3.996 4.170 -0.009 0.000 0.249 265 I C 2.344 178.301 176.117 -0.266 0.000 1.122 265 I CA 0.966 62.047 61.300 -0.364 0.000 1.431 265 I CB -1.199 36.432 38.000 -0.616 0.000 1.087 265 I HN 0.254 nan 8.210 nan 0.000 0.424 266 Q N 0.805 120.459 119.800 -0.243 0.000 2.124 266 Q HA -0.225 4.110 4.340 -0.009 0.000 0.202 266 Q C 2.187 178.088 176.000 -0.165 0.000 0.977 266 Q CA 1.228 56.920 55.803 -0.184 0.000 0.850 266 Q CB -0.249 28.392 28.738 -0.161 0.000 0.901 266 Q HN 0.513 nan 8.270 nan 0.000 0.429 267 K N 0.773 121.075 120.400 -0.163 0.000 2.057 267 K HA -0.082 4.232 4.320 -0.009 0.000 0.206 267 K C 2.106 178.608 176.600 -0.163 0.000 1.050 267 K CA 0.664 56.865 56.287 -0.143 0.000 0.935 267 K CB -0.050 32.376 32.500 -0.123 0.000 0.715 267 K HN 0.114 nan 8.250 nan 0.000 0.439 268 I N 1.297 121.765 120.570 -0.169 0.000 2.226 268 I HA -0.306 3.859 4.170 -0.009 0.000 0.245 268 I C 2.163 178.144 176.117 -0.227 0.000 1.100 268 I CA 1.057 62.251 61.300 -0.176 0.000 1.374 268 I CB -0.161 37.753 38.000 -0.144 0.000 1.057 268 I HN 0.179 nan 8.210 nan 0.000 0.413 269 L N -0.308 120.780 121.223 -0.225 0.000 2.083 269 L HA -0.223 4.112 4.340 -0.009 0.000 0.209 269 L C 2.618 179.303 176.870 -0.308 0.000 1.083 269 L CA 1.689 56.371 54.840 -0.263 0.000 0.752 269 L CB -0.614 41.310 42.059 -0.226 0.000 0.899 269 L HN 0.275 nan 8.230 nan 0.000 0.433 270 T N -1.711 112.688 114.554 -0.259 0.000 3.009 270 T HA -0.099 4.246 4.350 -0.009 0.000 0.258 270 T C 1.416 175.886 174.700 -0.384 0.000 1.063 270 T CA 0.950 62.888 62.100 -0.269 0.000 1.139 270 T CB 0.005 68.782 68.868 -0.152 0.000 0.890 270 T HN 0.216 nan 8.240 nan 0.000 0.471 271 D N 0.817 121.011 120.400 -0.345 0.000 2.162 271 D HA 0.001 4.635 4.640 -0.009 0.000 0.203 271 D C 2.311 178.243 176.300 -0.613 0.000 0.967 271 D CA 1.530 55.312 54.000 -0.363 0.000 0.840 271 D CB -0.111 40.566 40.800 -0.204 0.000 0.972 271 D HN 0.566 nan 8.370 nan 0.000 0.482 272 S N -1.365 113.999 115.700 -0.560 0.000 2.505 272 S HA 0.104 4.568 4.470 -0.009 0.000 0.216 272 S C 1.337 175.587 174.600 -0.584 0.000 1.018 272 S CA -0.137 57.764 58.200 -0.497 0.000 0.911 272 S CB 0.281 63.349 63.200 -0.219 0.000 0.818 272 S HN -0.049 nan 8.310 nan 0.000 0.497 273 N N -0.205 118.110 118.700 -0.641 0.000 2.171 273 N HA 0.251 4.986 4.740 -0.009 0.000 0.212 273 N C -0.963 174.346 175.510 -0.334 0.000 1.184 273 N CA -0.319 52.455 53.050 -0.459 0.000 0.888 273 N CB -0.047 38.132 38.487 -0.514 0.000 1.038 273 N HN 0.302 nan 8.380 nan 0.000 0.517 274 Y N -0.569 119.629 120.300 -0.170 0.000 4.272 274 Y HA -0.270 4.275 4.550 -0.009 0.000 0.232 274 Y C -0.135 175.668 175.900 -0.162 0.000 1.149 274 Y CA 0.304 58.333 58.100 -0.119 0.000 1.961 274 Y CB -2.515 35.961 38.460 0.028 0.000 1.611 274 Y HN 0.186 nan 8.280 nan 0.000 0.682 275 E N -0.449 119.605 120.200 -0.243 0.000 2.280 275 E HA 0.532 4.877 4.350 -0.009 0.000 0.261 275 E C -0.297 176.150 176.600 -0.255 0.000 1.088 275 E CA -1.003 55.229 56.400 -0.281 0.000 0.915 275 E CB 0.630 30.119 29.700 -0.352 0.000 1.141 275 E HN 0.111 nan 8.360 nan 0.000 0.433 276 F N 2.333 122.317 119.950 0.057 0.000 2.410 276 F HA 0.221 4.742 4.527 -0.009 0.000 0.348 276 F C -1.677 174.115 175.800 -0.013 0.000 1.106 276 F CA -2.129 55.902 58.000 0.053 0.000 1.163 276 F CB 0.514 39.582 39.000 0.113 0.000 1.129 276 F HN 0.168 nan 8.300 nan 0.000 0.516 277 P HA 0.043 nan 4.420 nan 0.000 0.272 277 P C 0.599 177.932 177.300 0.056 0.000 1.223 277 P CA -0.191 62.933 63.100 0.040 0.000 0.784 277 P CB 1.266 32.963 31.700 -0.005 0.000 0.923 278 I N 0.318 120.900 120.570 0.021 0.000 2.333 278 I HA -0.011 4.153 4.170 -0.009 0.000 0.246 278 I C 1.440 177.568 176.117 0.019 0.000 1.106 278 I CA 0.872 62.186 61.300 0.023 0.000 1.411 278 I CB -0.939 37.076 38.000 0.025 0.000 1.082 278 I HN 0.367 nan 8.210 nan 0.000 0.420 279 R N 2.904 123.404 120.500 0.000 0.000 2.585 279 R HA -0.084 4.250 4.340 -0.009 0.000 0.275 279 R C 1.045 177.349 176.300 0.006 0.000 1.018 279 R CA 0.168 56.268 56.100 -0.000 0.000 1.072 279 R CB 0.130 30.375 30.300 -0.090 0.000 0.953 279 R HN 0.348 nan 8.270 nan 0.000 0.419 280 N N 1.314 120.031 118.700 0.030 0.000 2.322 280 N HA -0.089 4.646 4.740 -0.009 0.000 0.194 280 N C -0.255 175.259 175.510 0.007 0.000 1.126 280 N CA 0.248 53.309 53.050 0.018 0.000 0.845 280 N CB 0.317 38.818 38.487 0.023 0.000 0.976 280 N HN 0.567 nan 8.380 nan 0.000 0.475 281 D N -0.953 119.443 120.400 -0.007 0.000 2.571 281 D HA 0.128 4.762 4.640 -0.009 0.000 0.239 281 D C -0.747 175.526 176.300 -0.045 0.000 1.267 281 D CA -0.581 53.407 54.000 -0.020 0.000 0.823 281 D CB -0.134 40.659 40.800 -0.012 0.000 1.056 281 D HN -0.055 nan 8.370 nan 0.000 0.494 282 V N 0.975 120.861 119.914 -0.046 0.000 2.409 282 V HA 0.203 4.318 4.120 -0.009 0.000 0.291 282 V C 0.291 176.365 176.094 -0.033 0.000 1.020 282 V CA -1.024 61.243 62.300 -0.056 0.000 0.848 282 V CB 1.770 33.547 31.823 -0.076 0.000 0.990 282 V HN 0.161 nan 8.190 nan 0.000 0.430 283 E N 4.373 124.553 120.200 -0.035 0.000 2.414 283 E HA 0.181 4.526 4.350 -0.009 0.000 0.263 283 E C -0.512 176.076 176.600 -0.022 0.000 1.000 283 E CA -0.377 56.010 56.400 -0.022 0.000 0.914 283 E CB 0.675 30.359 29.700 -0.026 0.000 0.948 283 E HN 0.536 nan 8.360 nan 0.000 0.444 284 L N 3.169 124.393 121.223 0.002 0.000 2.483 284 L HA 0.003 4.338 4.340 -0.009 0.000 0.275 284 L C 0.979 177.828 176.870 -0.034 0.000 1.220 284 L CA -0.194 54.649 54.840 0.005 0.000 0.833 284 L CB 0.551 42.644 42.059 0.057 0.000 1.102 284 L HN 0.625 nan 8.230 nan 0.000 0.490 285 S N 1.281 116.941 115.700 -0.066 0.000 2.584 285 S HA 0.051 4.516 4.470 -0.009 0.000 0.270 285 S C 0.779 175.342 174.600 -0.062 0.000 1.346 285 S CA -0.762 57.398 58.200 -0.067 0.000 1.018 285 S CB 1.174 64.322 63.200 -0.087 0.000 0.899 285 S HN 0.571 nan 8.310 nan 0.000 0.542 286 Q N 1.565 121.341 119.800 -0.040 0.000 2.084 286 Q HA -0.071 4.264 4.340 -0.009 0.000 0.202 286 Q C 2.264 178.204 176.000 -0.100 0.000 0.978 286 Q CA 2.106 57.881 55.803 -0.047 0.000 0.844 286 Q CB -1.777 26.948 28.738 -0.022 0.000 0.898 286 Q HN 0.894 nan 8.270 nan 0.000 0.426 287 T N 1.239 115.730 114.554 -0.104 0.000 2.720 287 T HA -0.094 4.251 4.350 -0.009 0.000 0.268 287 T C 2.077 176.373 174.700 -0.673 0.000 1.037 287 T CA 1.438 63.389 62.100 -0.247 0.000 1.144 287 T CB -0.228 68.548 68.868 -0.154 0.000 0.864 287 T HN 0.062 nan 8.240 nan 0.000 0.444 288 V N 1.243 120.791 119.914 -0.610 0.000 2.427 288 V HA -0.133 3.982 4.120 -0.009 0.000 0.248 288 V C 2.402 178.253 176.094 -0.405 0.000 1.051 288 V CA 1.458 63.231 62.300 -0.877 0.000 1.048 288 V CB -0.461 31.140 31.823 -0.371 0.000 0.666 288 V HN 0.471 nan 8.190 nan 0.000 0.456 289 K N -0.116 120.182 120.400 -0.170 0.000 2.103 289 K HA -0.200 4.115 4.320 -0.009 0.000 0.207 289 K C 1.797 178.408 176.600 0.018 0.000 1.048 289 K CA 1.687 57.967 56.287 -0.011 0.000 0.930 289 K CB -0.265 32.232 32.500 -0.006 0.000 0.716 289 K HN 0.399 nan 8.250 nan 0.000 0.444 290 D N 0.066 120.419 120.400 -0.078 0.000 2.310 290 D HA -0.085 4.550 4.640 -0.009 0.000 0.212 290 D C 1.439 177.863 176.300 0.207 0.000 0.965 290 D CA 0.668 54.685 54.000 0.028 0.000 0.879 290 D CB -0.057 40.734 40.800 -0.015 0.000 0.921 290 D HN 0.066 nan 8.370 nan 0.000 0.510 291 F N 0.751 120.803 119.950 0.169 0.000 2.250 291 F HA 0.111 4.634 4.527 -0.008 0.000 0.301 291 F C 1.948 177.993 175.800 0.408 0.000 1.077 291 F CA 0.904 59.054 58.000 0.250 0.000 1.348 291 F CB -0.991 38.209 39.000 0.334 0.000 1.040 291 F HN -0.034 nan 8.300 nan 0.000 0.509 292 G N -0.483 108.622 108.800 0.509 0.000 2.661 292 G HA2 -0.006 3.949 3.960 -0.009 0.000 0.685 292 G HA3 -0.006 3.949 3.960 -0.009 0.000 0.685 292 G C -0.190 174.906 174.900 0.327 0.000 1.298 292 G CA -0.653 44.680 45.100 0.389 0.000 0.855 292 G HN 0.445 nan 8.290 nan 0.000 0.560 293 T N -1.581 113.077 114.554 0.173 0.000 2.918 293 T HA 0.889 5.234 4.350 -0.009 0.000 0.283 293 T C -0.067 174.610 174.700 -0.039 0.000 1.001 293 T CA 0.435 62.562 62.100 0.045 0.000 1.041 293 T CB 1.584 70.441 68.868 -0.019 0.000 1.028 293 T HN 2.031 nan 8.240 nan 0.000 0.511 294 F N -2.186 117.501 119.950 -0.437 0.000 2.719 294 F HA 0.670 5.192 4.527 -0.008 0.000 0.309 294 F C -1.013 174.613 175.800 -0.291 0.000 1.138 294 F CA -1.631 56.076 58.000 -0.488 0.000 0.943 294 F CB 1.381 39.713 39.000 -1.113 0.000 1.304 294 F HN 0.500 nan 8.300 nan 0.000 0.445 295 K N 1.794 122.121 120.400 -0.123 0.000 2.249 295 K HA 0.308 4.623 4.320 -0.009 0.000 0.280 295 K C -0.782 175.781 176.600 -0.062 0.000 1.033 295 K CA -0.407 55.795 56.287 -0.142 0.000 0.946 295 K CB 1.022 33.504 32.500 -0.030 0.000 1.005 295 K HN 0.641 nan 8.250 nan 0.000 0.469 296 E N 1.647 121.750 120.200 -0.162 0.000 2.214 296 E HA 0.041 4.386 4.350 -0.009 0.000 0.274 296 E C -0.857 175.746 176.600 0.006 0.000 0.977 296 E CA -0.850 55.524 56.400 -0.042 0.000 0.827 296 E CB 1.193 30.795 29.700 -0.164 0.000 1.130 296 E HN 0.450 nan 8.360 nan 0.000 0.394 297 D N 1.744 122.187 120.400 0.072 0.000 2.458 297 D HA -0.071 4.564 4.640 -0.009 0.000 0.243 297 D C 0.435 176.740 176.300 0.008 0.000 1.146 297 D CA 0.405 54.441 54.000 0.059 0.000 0.877 297 D CB 0.901 41.765 40.800 0.106 0.000 1.176 297 D HN 0.293 nan 8.370 nan 0.000 0.461 298 Q N 2.221 122.013 119.800 -0.013 0.000 2.425 298 Q HA 0.067 4.402 4.340 -0.009 0.000 0.204 298 Q C 0.218 176.202 176.000 -0.026 0.000 0.933 298 Q CA -0.120 55.654 55.803 -0.050 0.000 0.939 298 Q CB -0.241 28.457 28.738 -0.067 0.000 1.044 298 Q HN 0.543 nan 8.270 nan 0.000 0.513 299 I N 0.052 120.627 120.570 0.008 0.000 2.710 299 I HA 0.141 4.306 4.170 -0.009 0.000 0.286 299 I C -2.341 173.803 176.117 0.046 0.000 1.181 299 I CA -2.784 58.529 61.300 0.023 0.000 1.430 299 I CB -0.847 37.171 38.000 0.030 0.000 1.367 299 I HN -0.223 nan 8.210 nan 0.000 0.577 300 P HA 0.043 nan 4.420 nan 0.000 0.265 300 P C 1.124 178.487 177.300 0.105 0.000 1.193 300 P CA -0.250 62.917 63.100 0.111 0.000 0.765 300 P CB 0.624 32.391 31.700 0.111 0.000 0.823 301 V N 1.194 121.181 119.914 0.122 0.000 2.594 301 V HA -0.225 3.890 4.120 -0.009 0.000 0.253 301 V C 1.918 178.033 176.094 0.036 0.000 1.069 301 V CA 2.029 64.363 62.300 0.057 0.000 1.082 301 V CB -1.840 29.990 31.823 0.012 0.000 0.680 301 V HN 0.589 nan 8.190 nan 0.000 0.469 302 S N 0.974 116.753 115.700 0.132 0.000 2.382 302 S HA -0.297 4.168 4.470 -0.009 0.000 0.228 302 S C 2.080 176.733 174.600 0.088 0.000 1.027 302 S CA 1.854 60.148 58.200 0.157 0.000 0.991 302 S CB -0.604 62.793 63.200 0.328 0.000 0.823 302 S HN 0.748 nan 8.310 nan 0.000 0.469 303 K N 1.153 121.600 120.400 0.078 0.000 2.103 303 K HA 0.076 4.391 4.320 -0.009 0.000 0.204 303 K C 2.102 178.719 176.600 0.028 0.000 1.052 303 K CA 1.197 57.513 56.287 0.050 0.000 0.945 303 K CB -0.367 32.160 32.500 0.044 0.000 0.722 303 K HN 0.474 nan 8.250 nan 0.000 0.443 304 I N 1.317 121.904 120.570 0.028 0.000 2.151 304 I HA -0.304 3.860 4.170 -0.009 0.000 0.243 304 I C 2.440 178.558 176.117 0.002 0.000 1.080 304 I CA 1.510 62.821 61.300 0.017 0.000 1.339 304 I CB -0.464 37.565 38.000 0.049 0.000 1.039 304 I HN 0.259 nan 8.210 nan 0.000 0.409 305 A N 0.122 122.939 122.820 -0.006 0.000 2.067 305 A HA -0.179 4.136 4.320 -0.009 0.000 0.219 305 A C 2.079 179.660 177.584 -0.005 0.000 1.158 305 A CA 1.232 53.255 52.037 -0.022 0.000 0.661 305 A CB -0.577 18.378 19.000 -0.075 0.000 0.801 305 A HN 0.471 nan 8.150 nan 0.000 0.452 306 E N 0.259 120.464 120.200 0.009 0.000 2.401 306 E HA -0.108 4.237 4.350 -0.009 0.000 0.199 306 E C 0.426 177.028 176.600 0.004 0.000 1.023 306 E CA 0.677 57.085 56.400 0.014 0.000 0.859 306 E CB -0.080 29.633 29.700 0.022 0.000 0.780 306 E HN 0.588 nan 8.360 nan 0.000 0.523 307 N N 0.371 119.067 118.700 -0.008 0.000 2.238 307 N HA 0.031 4.766 4.740 -0.009 0.000 0.222 307 N C 1.045 176.541 175.510 -0.023 0.000 1.133 307 N CA 0.029 53.067 53.050 -0.020 0.000 0.854 307 N CB 0.602 39.067 38.487 -0.037 0.000 1.041 307 N HN 0.113 nan 8.380 nan 0.000 0.510 308 I N 1.850 122.414 120.570 -0.010 0.000 2.315 308 I HA -0.183 3.982 4.170 -0.009 0.000 0.248 308 I C 2.353 178.473 176.117 0.006 0.000 1.117 308 I CA 1.444 62.743 61.300 -0.002 0.000 1.404 308 I CB -0.044 37.961 38.000 0.008 0.000 1.071 308 I HN 0.002 nan 8.210 nan 0.000 0.419 309 K N 0.211 120.615 120.400 0.008 0.000 2.026 309 K HA -0.217 4.098 4.320 -0.009 0.000 0.208 309 K C 1.923 178.527 176.600 0.007 0.000 1.048 309 K CA 1.525 57.820 56.287 0.013 0.000 0.929 309 K CB -0.160 32.348 32.500 0.013 0.000 0.713 309 K HN 0.251 nan 8.250 nan 0.000 0.439 310 E N 0.356 120.551 120.200 -0.008 0.000 2.153 310 E HA -0.150 4.195 4.350 -0.009 0.000 0.194 310 E C 1.875 178.449 176.600 -0.044 0.000 0.988 310 E CA 1.013 57.401 56.400 -0.019 0.000 0.811 310 E CB -0.154 29.530 29.700 -0.027 0.000 0.746 310 E HN 0.447 nan 8.360 nan 0.000 0.466 311 A N 0.902 123.685 122.820 -0.061 0.000 1.858 311 A HA -0.149 4.166 4.320 -0.009 0.000 0.216 311 A C 2.608 180.162 177.584 -0.050 0.000 1.190 311 A CA 1.613 53.576 52.037 -0.124 0.000 0.617 311 A CB -0.743 18.200 19.000 -0.096 0.000 0.827 311 A HN 0.142 nan 8.150 nan 0.000 0.443 312 V N 0.642 120.588 119.914 0.054 0.000 2.343 312 V HA -0.294 3.821 4.120 -0.009 0.000 0.247 312 V C 2.535 178.694 176.094 0.110 0.000 1.051 312 V CA 2.407 64.783 62.300 0.127 0.000 1.036 312 V CB -0.802 31.073 31.823 0.087 0.000 0.654 312 V HN 0.722 nan 8.190 nan 0.000 0.451 313 K N 0.309 120.743 120.400 0.058 0.000 2.020 313 K HA -0.226 4.089 4.320 -0.009 0.000 0.212 313 K C 2.146 178.786 176.600 0.066 0.000 1.050 313 K CA 2.228 58.547 56.287 0.053 0.000 0.929 313 K CB -0.339 32.178 32.500 0.029 0.000 0.714 313 K HN 0.415 nan 8.250 nan 0.000 0.443 314 I N 0.109 120.695 120.570 0.026 0.000 2.179 314 I HA -0.311 3.854 4.170 -0.009 0.000 0.242 314 I C 2.205 178.399 176.117 0.129 0.000 1.088 314 I CA 1.534 62.849 61.300 0.026 0.000 1.357 314 I CB -0.371 37.587 38.000 -0.070 0.000 1.051 314 I HN 0.293 nan 8.210 nan 0.000 0.409 315 Y N 0.865 121.219 120.300 0.090 0.000 2.165 315 Y HA -0.343 4.203 4.550 -0.005 0.000 0.286 315 Y C 2.372 178.400 175.900 0.213 0.000 1.155 315 Y CA 1.294 59.471 58.100 0.129 0.000 1.164 315 Y CB -0.245 38.182 38.460 -0.056 0.000 0.978 315 Y HN 0.211 nan 8.280 nan 0.000 0.513 316 D N -0.059 120.515 120.400 0.290 0.000 2.092 316 D HA -0.187 4.447 4.640 -0.009 0.000 0.193 316 D C 1.853 178.245 176.300 0.152 0.000 0.994 316 D CA 1.748 55.861 54.000 0.187 0.000 0.828 316 D CB -0.130 40.745 40.800 0.124 0.000 0.963 316 D HN 0.378 nan 8.370 nan 0.000 0.450 317 E N -0.421 119.859 120.200 0.133 0.000 2.150 317 E HA -0.096 4.249 4.350 -0.009 0.000 0.193 317 E C 1.998 178.657 176.600 0.098 0.000 0.985 317 E CA 0.436 56.893 56.400 0.094 0.000 0.814 317 E CB 0.224 29.968 29.700 0.074 0.000 0.752 317 E HN 0.143 nan 8.360 nan 0.000 0.466 318 V N -0.501 119.504 119.914 0.152 0.000 2.788 318 V HA 0.032 4.147 4.120 -0.009 0.000 0.251 318 V C 1.464 177.597 176.094 0.064 0.000 1.068 318 V CA 1.316 63.696 62.300 0.133 0.000 1.090 318 V CB 0.380 32.341 31.823 0.230 0.000 0.710 318 V HN 0.529 nan 8.190 nan 0.000 0.467 319 G N -1.061 107.797 108.800 0.096 0.000 2.151 319 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.140 319 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.140 319 G C -0.102 174.762 174.900 -0.061 0.000 1.020 319 G CA -0.559 44.539 45.100 -0.005 0.000 0.688 319 G HN 0.285 nan 8.290 nan 0.000 0.500 320 F N 1.156 121.127 119.950 0.034 0.000 2.440 320 F HA 0.727 5.246 4.527 -0.013 0.000 0.323 320 F C 1.735 177.522 175.800 -0.021 0.000 1.192 320 F CA 0.768 58.759 58.000 -0.014 0.000 1.252 320 F CB 0.473 39.436 39.000 -0.062 0.000 1.214 320 F HN 0.403 nan 8.300 nan 0.000 0.578 321 R N 0.000 120.602 120.500 0.169 0.000 2.786 321 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 321 R CA 0.000 56.144 56.100 0.073 0.000 0.921 321 R CB 0.000 30.339 30.300 0.065 0.000 0.687 321 R HN 0.000 nan 8.270 nan 0.000 0.535