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 3oec_1_A DATA FIRST_RESID 20 DATA SEQUENCE NRLQGKVAFI TGAARGQGRT HAVRLAQDGA DIVAIDLCRQ QPNLDYAQGS DATA SEQUENCE PEELKETVRL VEEQGRRIIA RQADVRDLAS LQAVVDEALA EFGHIDILVS DATA SEQUENCE NVGISNQGEV VSLTDQQWSD ILQTNLIGAW HACRAVLPSM IERGQGGSVI DATA SEQUENCE FVSSTVGLRG APGQSHYAAS KHGVQGLMLS LANEVGRHNI RVNSVNPGAV DATA SEQUENCE NTEMALNEKL LKMFLPHLEN PTREDAAELF SQLTLLPIPW VEPEDVSNAV DATA SEQUENCE AWLASDEARY IHGAAIPVDG GQLARA 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.506 175.510 -0.007 0.000 1.280 20 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 20 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 21 R N -0.307 120.192 120.500 -0.003 0.000 2.189 21 R HA 0.263 4.603 4.340 -0.000 0.000 0.218 21 R C 0.845 177.130 176.300 -0.025 0.000 1.074 21 R CA 0.929 57.022 56.100 -0.011 0.000 0.991 21 R CB 0.043 30.345 30.300 0.003 0.000 0.883 21 R HN 0.542 nan 8.270 nan 0.000 0.457 22 L N 0.648 121.859 121.223 -0.021 0.000 2.910 22 L HA 0.171 4.511 4.340 -0.000 0.000 0.252 22 L C 0.654 177.506 176.870 -0.029 0.000 1.195 22 L CA -0.470 54.353 54.840 -0.029 0.000 1.003 22 L CB 0.083 42.126 42.059 -0.026 0.000 1.328 22 L HN 0.130 nan 8.230 nan 0.000 0.540 23 Q N 0.553 120.338 119.800 -0.025 0.000 2.315 23 Q HA 0.367 4.707 4.340 -0.000 0.000 0.289 23 Q C 1.391 177.378 176.000 -0.022 0.000 1.044 23 Q CA 0.708 56.496 55.803 -0.025 0.000 0.920 23 Q CB 0.033 28.759 28.738 -0.020 0.000 1.214 23 Q HN 0.600 nan 8.270 nan 0.000 0.392 24 G N 0.461 109.249 108.800 -0.021 0.000 2.234 24 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 24 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 24 G C 0.431 175.359 174.900 0.047 0.000 0.987 24 G CA 0.379 45.482 45.100 0.006 0.000 0.625 24 G HN 0.760 nan 8.290 nan 0.000 0.532 25 K N 0.398 120.801 120.400 0.006 0.000 2.202 25 K HA 0.570 4.890 4.320 -0.000 0.000 0.264 25 K C 0.089 176.658 176.600 -0.052 0.000 1.010 25 K CA -0.403 55.897 56.287 0.022 0.000 0.940 25 K CB 2.132 34.626 32.500 -0.010 0.000 0.983 25 K HN 0.133 nan 8.250 nan 0.000 0.475 26 V N 1.649 121.531 119.914 -0.053 0.000 2.384 26 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 26 V C -0.200 175.867 176.094 -0.046 0.000 1.020 26 V CA -0.925 61.276 62.300 -0.165 0.000 0.850 26 V CB 1.337 32.988 31.823 -0.287 0.000 0.987 26 V HN 0.830 nan 8.190 nan 0.000 0.436 27 A N 5.230 128.025 122.820 -0.042 0.000 2.288 27 A HA 0.738 5.058 4.320 -0.000 0.000 0.320 27 A C -0.960 176.665 177.584 0.067 0.000 1.217 27 A CA -0.380 51.665 52.037 0.014 0.000 0.840 27 A CB 0.434 19.427 19.000 -0.011 0.000 1.179 27 A HN 0.750 nan 8.150 nan 0.000 0.504 28 F N 3.513 123.447 119.950 -0.027 0.000 2.391 28 F HA 0.634 5.161 4.527 -0.000 0.000 0.359 28 F C -0.417 175.373 175.800 -0.016 0.000 1.122 28 F CA -0.430 57.564 58.000 -0.011 0.000 1.120 28 F CB 0.639 39.629 39.000 -0.018 0.000 1.142 28 F HN 0.420 nan 8.300 nan 0.000 0.483 29 I N 5.749 126.257 120.570 -0.102 0.000 2.418 29 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 29 I C -0.049 176.052 176.117 -0.027 0.000 1.008 29 I CA -0.696 60.605 61.300 0.001 0.000 1.104 29 I CB 2.017 40.024 38.000 0.011 0.000 1.264 29 I HN 0.565 nan 8.210 nan 0.000 0.438 30 T N 1.422 116.039 114.554 0.105 0.000 2.882 30 T HA 0.464 4.814 4.350 -0.000 0.000 0.287 30 T C 1.047 175.800 174.700 0.087 0.000 1.014 30 T CA 0.064 62.227 62.100 0.104 0.000 1.049 30 T CB 1.486 70.453 68.868 0.165 0.000 1.001 30 T HN 1.050 nan 8.240 nan 0.000 0.525 31 G N 0.420 109.261 108.800 0.068 0.000 2.366 31 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.299 31 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.299 31 G C 0.717 175.635 174.900 0.031 0.000 1.020 31 G CA 0.113 45.247 45.100 0.057 0.000 1.026 31 G HN 1.505 nan 8.290 nan 0.000 0.512 32 A N -0.905 121.919 122.820 0.007 0.000 2.251 32 A HA 0.672 4.992 4.320 -0.000 0.000 0.209 32 A C 2.481 180.053 177.584 -0.020 0.000 1.187 32 A CA 1.363 53.394 52.037 -0.010 0.000 0.823 32 A CB -0.206 18.775 19.000 -0.032 0.000 0.846 32 A HN 1.748 nan 8.150 nan 0.000 0.486 33 A N 0.840 123.652 122.820 -0.014 0.000 1.877 33 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 33 A C 1.493 179.066 177.584 -0.019 0.000 1.186 33 A CA 1.562 53.590 52.037 -0.015 0.000 0.620 33 A CB -0.140 18.855 19.000 -0.008 0.000 0.822 33 A HN 0.746 nan 8.150 nan 0.000 0.443 34 R N -5.116 115.372 120.500 -0.020 0.000 2.909 34 R HA 0.559 4.899 4.340 -0.000 0.000 0.262 34 R C 0.777 177.048 176.300 -0.047 0.000 1.095 34 R CA -0.459 55.623 56.100 -0.030 0.000 0.965 34 R CB -0.345 29.945 30.300 -0.017 0.000 1.300 34 R HN 1.249 nan 8.270 nan 0.000 0.442 35 G N 0.571 109.335 108.800 -0.059 0.000 2.566 35 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.280 35 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.280 35 G C 0.592 175.408 174.900 -0.140 0.000 1.225 35 G CA 0.957 46.005 45.100 -0.087 0.000 0.966 35 G HN 0.737 nan 8.290 nan 0.000 0.560 36 Q N 0.722 120.418 119.800 -0.173 0.000 2.124 36 Q HA 0.073 4.413 4.340 -0.000 0.000 0.202 36 Q C 2.797 178.447 176.000 -0.582 0.000 0.977 36 Q CA 3.174 58.776 55.803 -0.335 0.000 0.850 36 Q CB -1.091 27.521 28.738 -0.211 0.000 0.901 36 Q HN 1.095 nan 8.270 nan 0.000 0.429 37 G N 0.284 108.926 108.800 -0.263 0.000 2.421 37 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 37 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 37 G C 1.462 176.296 174.900 -0.111 0.000 1.171 37 G CA 0.809 45.834 45.100 -0.125 0.000 0.775 37 G HN 0.402 nan 8.290 nan 0.000 0.543 38 R N 0.428 120.866 120.500 -0.102 0.000 2.080 38 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 38 R C 2.897 179.155 176.300 -0.070 0.000 1.137 38 R CA 2.398 58.458 56.100 -0.066 0.000 0.943 38 R CB -0.862 29.404 30.300 -0.057 0.000 0.846 38 R HN 0.468 nan 8.270 nan 0.000 0.431 39 T N -1.198 113.280 114.554 -0.127 0.000 2.803 39 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 39 T C 1.682 176.370 174.700 -0.020 0.000 1.052 39 T CA 1.460 63.505 62.100 -0.091 0.000 1.136 39 T CB -0.543 68.259 68.868 -0.110 0.000 0.864 39 T HN 0.377 nan 8.240 nan 0.000 0.467 40 H N 1.934 121.005 119.070 0.002 0.000 2.326 40 H HA 0.265 4.821 4.556 -0.000 0.000 0.301 40 H C 2.891 178.217 175.328 -0.004 0.000 1.081 40 H CA 1.305 57.356 56.048 0.004 0.000 1.334 40 H CB -1.182 28.584 29.762 0.007 0.000 1.385 40 H HN 0.568 nan 8.280 nan 0.000 0.504 41 A N 0.888 123.776 122.820 0.113 0.000 1.873 41 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 41 A C 2.883 180.483 177.584 0.027 0.000 1.193 41 A CA 2.370 54.434 52.037 0.044 0.000 0.629 41 A CB -1.057 17.950 19.000 0.011 0.000 0.826 41 A HN 0.231 nan 8.150 nan 0.000 0.447 42 V N -0.137 119.789 119.914 0.020 0.000 2.343 42 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 42 V C 2.689 178.796 176.094 0.020 0.000 1.051 42 V CA 2.419 64.726 62.300 0.011 0.000 1.036 42 V CB -0.821 31.004 31.823 0.003 0.000 0.654 42 V HN 0.659 nan 8.190 nan 0.000 0.451 43 R N 0.179 120.702 120.500 0.038 0.000 2.090 43 R HA 0.000 4.340 4.340 -0.000 0.000 0.228 43 R C 2.016 178.340 176.300 0.040 0.000 1.110 43 R CA 1.521 57.648 56.100 0.045 0.000 0.973 43 R CB -0.636 29.705 30.300 0.070 0.000 0.869 43 R HN 0.465 nan 8.270 nan 0.000 0.440 44 L N -0.156 121.091 121.223 0.041 0.000 2.109 44 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 44 L C 2.434 179.304 176.870 -0.000 0.000 1.086 44 L CA 1.147 55.998 54.840 0.019 0.000 0.760 44 L CB -0.579 41.488 42.059 0.014 0.000 0.910 44 L HN 0.321 nan 8.230 nan 0.000 0.437 45 A N -0.305 122.514 122.820 -0.002 0.000 1.892 45 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 45 A C 2.185 179.765 177.584 -0.008 0.000 1.188 45 A CA 1.859 53.888 52.037 -0.013 0.000 0.631 45 A CB -0.617 18.377 19.000 -0.011 0.000 0.822 45 A HN 0.470 nan 8.150 nan 0.000 0.447 46 Q N -0.971 118.830 119.800 0.003 0.000 2.152 46 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 46 Q C 0.984 176.986 176.000 0.005 0.000 0.985 46 Q CA 1.477 57.283 55.803 0.006 0.000 0.863 46 Q CB -0.170 28.576 28.738 0.013 0.000 0.904 46 Q HN 0.560 nan 8.270 nan 0.000 0.422 47 D N -1.820 118.583 120.400 0.006 0.000 2.340 47 D HA 0.060 4.700 4.640 -0.000 0.000 0.220 47 D C 0.800 177.095 176.300 -0.008 0.000 1.039 47 D CA 0.822 54.825 54.000 0.005 0.000 0.866 47 D CB 0.634 41.442 40.800 0.013 0.000 0.913 47 D HN 0.431 nan 8.370 nan 0.000 0.523 48 G N -0.006 108.784 108.800 -0.016 0.000 2.184 48 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.206 48 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.206 48 G C 0.472 175.345 174.900 -0.046 0.000 0.995 48 G CA 0.052 45.136 45.100 -0.027 0.000 0.651 48 G HN 0.529 nan 8.290 nan 0.000 0.511 49 A N 0.474 123.265 122.820 -0.050 0.000 2.363 49 A HA 0.585 4.905 4.320 -0.000 0.000 0.270 49 A C 0.201 177.715 177.584 -0.118 0.000 1.121 49 A CA -0.075 51.914 52.037 -0.079 0.000 0.800 49 A CB 0.436 19.400 19.000 -0.060 0.000 1.052 49 A HN 0.215 nan 8.150 nan 0.000 0.493 50 D N 0.911 121.184 120.400 -0.211 0.000 2.339 50 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 50 D C -0.053 176.085 176.300 -0.270 0.000 1.115 50 D CA 0.437 54.246 54.000 -0.318 0.000 0.917 50 D CB 0.866 41.263 40.800 -0.672 0.000 1.192 50 D HN 0.238 nan 8.370 nan 0.000 0.428 51 I N 1.416 121.891 120.570 -0.157 0.000 2.436 51 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 51 I C -0.241 175.908 176.117 0.053 0.000 1.010 51 I CA -0.831 60.439 61.300 -0.049 0.000 1.098 51 I CB 1.564 39.545 38.000 -0.031 0.000 1.266 51 I HN -0.032 nan 8.210 nan 0.000 0.434 52 V N 5.223 125.137 119.914 0.000 0.000 2.350 52 V HA 0.698 4.818 4.120 -0.000 0.000 0.276 52 V C 0.431 176.303 176.094 -0.370 0.000 1.028 52 V CA -0.564 61.660 62.300 -0.126 0.000 0.860 52 V CB 1.256 32.999 31.823 -0.133 0.000 0.990 52 V HN 0.864 nan 8.190 nan 0.000 0.453 53 A N 7.076 129.728 122.820 -0.279 0.000 2.318 53 A HA 0.939 5.259 4.320 -0.000 0.000 0.317 53 A C -0.595 176.845 177.584 -0.241 0.000 1.159 53 A CA -0.572 51.323 52.037 -0.237 0.000 0.799 53 A CB 0.982 19.916 19.000 -0.110 0.000 1.194 53 A HN 1.027 nan 8.150 nan 0.000 0.479 54 I N -0.612 119.821 120.570 -0.229 0.000 2.689 54 I HA 0.810 4.980 4.170 -0.000 0.000 0.299 54 I C -1.316 174.773 176.117 -0.045 0.000 1.059 54 I CA -0.598 60.628 61.300 -0.124 0.000 1.055 54 I CB 2.466 40.411 38.000 -0.091 0.000 1.243 54 I HN 0.528 nan 8.210 nan 0.000 0.425 55 D N 3.592 123.981 120.400 -0.018 0.000 2.736 55 D HA 0.190 4.830 4.640 -0.000 0.000 0.223 55 D C 0.001 176.308 176.300 0.012 0.000 1.231 55 D CA -0.554 53.449 54.000 0.006 0.000 0.818 55 D CB 3.174 43.972 40.800 -0.002 0.000 1.587 55 D HN 0.721 nan 8.370 nan 0.000 0.463 56 L N 2.478 123.715 121.223 0.024 0.000 2.083 56 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 56 L C 1.229 178.104 176.870 0.008 0.000 1.083 56 L CA 1.569 56.422 54.840 0.021 0.000 0.752 56 L CB -0.328 41.747 42.059 0.027 0.000 0.899 56 L HN 0.792 nan 8.230 nan 0.000 0.433 57 C N 0.724 120.025 119.300 0.002 0.000 4.432 57 C HA -0.153 4.307 4.460 -0.000 0.000 0.294 57 C C 0.285 175.270 174.990 -0.009 0.000 1.398 57 C CA 0.021 59.036 59.018 -0.005 0.000 1.988 57 C CB -2.935 24.801 27.740 -0.007 0.000 1.251 57 C HN 0.491 nan 8.230 nan 0.000 0.791 58 R N -0.040 120.452 120.500 -0.012 0.000 2.686 58 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 58 R C -0.482 175.796 176.300 -0.035 0.000 0.978 58 R CA -0.462 55.627 56.100 -0.019 0.000 0.897 58 R CB 1.048 31.341 30.300 -0.011 0.000 1.192 58 R HN 0.277 nan 8.270 nan 0.000 0.457 59 Q N 2.657 122.431 119.800 -0.043 0.000 2.361 59 Q HA 0.192 4.532 4.340 -0.000 0.000 0.250 59 Q C -0.365 175.592 176.000 -0.073 0.000 1.023 59 Q CA -0.043 55.718 55.803 -0.069 0.000 0.915 59 Q CB 0.939 29.640 28.738 -0.060 0.000 1.238 59 Q HN 0.339 nan 8.270 nan 0.000 0.451 60 Q N 4.283 124.025 119.800 -0.097 0.000 2.288 60 Q HA 0.141 4.481 4.340 -0.000 0.000 0.258 60 Q C -1.390 174.554 176.000 -0.094 0.000 0.957 60 Q CA -1.661 54.094 55.803 -0.080 0.000 0.919 60 Q CB 0.874 29.569 28.738 -0.072 0.000 1.185 60 Q HN 0.314 nan 8.270 nan 0.000 0.408 61 P HA -0.131 nan 4.420 nan 0.000 0.237 61 P C 0.197 177.466 177.300 -0.051 0.000 1.178 61 P CA 0.942 64.010 63.100 -0.055 0.000 0.766 61 P CB 0.265 31.945 31.700 -0.032 0.000 0.876 62 N N 0.101 118.772 118.700 -0.049 0.000 2.398 62 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 62 N C 0.107 175.586 175.510 -0.051 0.000 1.122 62 N CA 0.173 53.204 53.050 -0.031 0.000 0.866 62 N CB -0.236 38.247 38.487 -0.006 0.000 0.970 62 N HN 0.232 nan 8.380 nan 0.000 0.462 63 L N 0.642 121.791 121.223 -0.123 0.000 2.376 63 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 63 L C -0.657 176.050 176.870 -0.273 0.000 0.987 63 L CA -0.570 54.133 54.840 -0.228 0.000 0.828 63 L CB 2.151 43.932 42.059 -0.462 0.000 1.249 63 L HN -0.149 nan 8.230 nan 0.000 0.409 64 D N 4.309 124.651 120.400 -0.096 0.000 3.110 64 D HA 0.262 4.902 4.640 -0.000 0.000 0.254 64 D C -1.117 175.251 176.300 0.113 0.000 1.283 64 D CA 0.252 54.244 54.000 -0.013 0.000 0.944 64 D CB 0.190 41.011 40.800 0.035 0.000 1.066 64 D HN 0.370 nan 8.370 nan 0.000 0.496 65 Y N -2.447 117.832 120.300 -0.035 0.000 2.624 65 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 65 Y C -0.797 175.083 175.900 -0.034 0.000 1.155 65 Y CA -1.837 56.240 58.100 -0.038 0.000 1.046 65 Y CB 0.423 38.853 38.460 -0.051 0.000 1.316 65 Y HN -0.051 nan 8.280 nan 0.000 0.457 66 A N 2.402 125.278 122.820 0.095 0.000 2.548 66 A HA 0.411 4.731 4.320 -0.000 0.000 0.247 66 A C -0.368 177.244 177.584 0.048 0.000 1.067 66 A CA 0.024 52.077 52.037 0.028 0.000 0.757 66 A CB -0.220 18.801 19.000 0.036 0.000 0.996 66 A HN 0.751 nan 8.150 nan 0.000 0.504 67 Q N 1.113 120.889 119.800 -0.040 0.000 2.333 67 Q HA 0.580 4.920 4.340 -0.000 0.000 0.266 67 Q C 0.705 176.703 176.000 -0.004 0.000 1.053 67 Q CA -0.379 55.413 55.803 -0.017 0.000 0.890 67 Q CB 1.127 29.808 28.738 -0.095 0.000 1.337 67 Q HN 0.901 nan 8.270 nan 0.000 0.474 68 G N 0.469 109.274 108.800 0.007 0.000 2.391 68 G HA2 0.274 4.234 3.960 -0.000 0.000 0.234 68 G HA3 0.274 4.234 3.960 -0.000 0.000 0.234 68 G C -0.366 174.528 174.900 -0.009 0.000 1.284 68 G CA 0.002 45.102 45.100 0.001 0.000 0.873 68 G HN 0.455 nan 8.290 nan 0.000 0.549 69 S N 2.154 117.848 115.700 -0.010 0.000 2.599 69 S HA 0.679 5.149 4.470 -0.000 0.000 0.294 69 S C -1.890 172.704 174.600 -0.011 0.000 1.094 69 S CA -1.366 56.827 58.200 -0.012 0.000 0.931 69 S CB 2.752 65.945 63.200 -0.012 0.000 1.093 69 S HN 0.215 nan 8.310 nan 0.000 0.488 70 P HA -0.052 nan 4.420 nan 0.000 0.216 70 P C 1.790 179.082 177.300 -0.012 0.000 1.153 70 P CA 2.485 65.578 63.100 -0.012 0.000 0.858 70 P CB -0.370 31.324 31.700 -0.011 0.000 0.789 71 E N 0.694 120.888 120.200 -0.011 0.000 2.085 71 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 71 E C 1.919 178.512 176.600 -0.011 0.000 0.994 71 E CA 1.789 58.183 56.400 -0.010 0.000 0.801 71 E CB -1.627 28.067 29.700 -0.009 0.000 0.743 71 E HN 0.470 nan 8.360 nan 0.000 0.453 72 E N -0.691 119.503 120.200 -0.011 0.000 2.150 72 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 72 E C 2.149 178.741 176.600 -0.014 0.000 0.985 72 E CA 0.848 57.241 56.400 -0.012 0.000 0.814 72 E CB -0.073 29.620 29.700 -0.011 0.000 0.752 72 E HN 0.375 nan 8.360 nan 0.000 0.466 73 L N 1.485 122.699 121.223 -0.015 0.000 2.083 73 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 73 L C 2.432 179.292 176.870 -0.017 0.000 1.083 73 L CA 2.425 57.254 54.840 -0.018 0.000 0.752 73 L CB -0.608 41.439 42.059 -0.020 0.000 0.899 73 L HN 0.001 nan 8.230 nan 0.000 0.433 74 K N -0.646 119.745 120.400 -0.015 0.000 2.097 74 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 74 K C 2.057 178.650 176.600 -0.011 0.000 1.049 74 K CA 1.605 57.885 56.287 -0.013 0.000 0.933 74 K CB -0.945 31.549 32.500 -0.011 0.000 0.717 74 K HN 0.509 nan 8.250 nan 0.000 0.442 75 E N 0.416 120.609 120.200 -0.011 0.000 2.106 75 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 75 E C 2.185 178.778 176.600 -0.012 0.000 0.984 75 E CA 1.939 58.333 56.400 -0.010 0.000 0.806 75 E CB -0.488 29.205 29.700 -0.011 0.000 0.750 75 E HN 0.525 nan 8.360 nan 0.000 0.458 76 T N -0.071 114.475 114.554 -0.014 0.000 2.708 76 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 76 T C 1.866 176.559 174.700 -0.012 0.000 1.037 76 T CA 1.464 63.554 62.100 -0.016 0.000 1.146 76 T CB -0.425 68.431 68.868 -0.020 0.000 0.865 76 T HN 0.027 nan 8.240 nan 0.000 0.435 77 V N 1.503 121.410 119.914 -0.012 0.000 2.324 77 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 77 V C 2.633 178.725 176.094 -0.004 0.000 1.060 77 V CA 1.922 64.218 62.300 -0.007 0.000 1.042 77 V CB -0.604 31.214 31.823 -0.008 0.000 0.650 77 V HN 0.381 nan 8.190 nan 0.000 0.450 78 R N -0.462 120.035 120.500 -0.005 0.000 2.081 78 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 78 R C 2.305 178.603 176.300 -0.003 0.000 1.131 78 R CA 1.591 57.689 56.100 -0.003 0.000 0.960 78 R CB -0.260 30.037 30.300 -0.004 0.000 0.856 78 R HN 0.462 nan 8.270 nan 0.000 0.436 79 L N 0.053 121.274 121.223 -0.005 0.000 2.083 79 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 79 L C 2.405 179.273 176.870 -0.003 0.000 1.083 79 L CA 0.878 55.715 54.840 -0.004 0.000 0.752 79 L CB -0.288 41.767 42.059 -0.007 0.000 0.899 79 L HN 0.076 nan 8.230 nan 0.000 0.433 80 V N -0.297 119.615 119.914 -0.003 0.000 2.307 80 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 80 V C 2.332 178.426 176.094 -0.001 0.000 1.045 80 V CA 1.675 63.974 62.300 -0.003 0.000 1.024 80 V CB -0.455 31.366 31.823 -0.004 0.000 0.651 80 V HN 0.435 nan 8.190 nan 0.000 0.449 81 E N -0.033 120.169 120.200 0.003 0.000 2.118 81 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 81 E C 2.222 178.823 176.600 0.003 0.000 0.992 81 E CA 1.389 57.792 56.400 0.006 0.000 0.804 81 E CB -0.142 29.563 29.700 0.008 0.000 0.741 81 E HN 0.713 nan 8.360 nan 0.000 0.458 82 E N 0.785 120.985 120.200 0.001 0.000 2.204 82 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 82 E C 1.688 178.288 176.600 0.000 0.000 0.990 82 E CA 0.722 57.123 56.400 0.001 0.000 0.821 82 E CB 0.191 29.891 29.700 -0.000 0.000 0.750 82 E HN 0.157 nan 8.360 nan 0.000 0.477 83 Q N -0.663 119.136 119.800 -0.001 0.000 2.482 83 Q HA 0.010 4.350 4.340 -0.000 0.000 0.209 83 Q C 1.197 177.195 176.000 -0.004 0.000 0.961 83 Q CA 0.944 56.746 55.803 -0.002 0.000 0.945 83 Q CB 0.802 29.538 28.738 -0.003 0.000 1.012 83 Q HN 0.510 nan 8.270 nan 0.000 0.515 84 G N 1.263 110.061 108.800 -0.002 0.000 2.141 84 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 84 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 84 G C 0.025 174.921 174.900 -0.005 0.000 0.982 84 G CA -0.147 44.952 45.100 -0.002 0.000 0.662 84 G HN 0.084 nan 8.290 nan 0.000 0.527 85 R N 0.035 120.529 120.500 -0.009 0.000 2.643 85 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 85 R C 0.820 177.120 176.300 0.000 0.000 0.995 85 R CA -0.883 55.205 56.100 -0.020 0.000 1.032 85 R CB 0.525 30.803 30.300 -0.036 0.000 1.126 85 R HN 0.386 nan 8.270 nan 0.000 0.505 86 R N 0.745 121.246 120.500 0.001 0.000 2.531 86 R HA 0.516 4.856 4.340 -0.000 0.000 0.273 86 R C -0.011 176.360 176.300 0.119 0.000 1.070 86 R CA -0.412 55.744 56.100 0.092 0.000 1.112 86 R CB 0.776 31.204 30.300 0.213 0.000 1.049 86 R HN 0.549 nan 8.270 nan 0.000 0.508 87 I N 1.990 122.672 120.570 0.187 0.000 2.649 87 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 87 I C -1.371 174.824 176.117 0.130 0.000 1.222 87 I CA -0.611 60.785 61.300 0.161 0.000 1.046 87 I CB 1.549 39.581 38.000 0.053 0.000 1.272 87 I HN 0.537 nan 8.210 nan 0.000 0.425 88 I N 7.639 128.282 120.570 0.123 0.000 2.312 88 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 88 I C 0.074 176.167 176.117 -0.041 0.000 1.008 88 I CA -0.268 61.019 61.300 -0.021 0.000 1.226 88 I CB 1.546 39.473 38.000 -0.121 0.000 1.371 88 I HN 0.667 nan 8.210 nan 0.000 0.468 89 A N 7.780 130.571 122.820 -0.048 0.000 2.304 89 A HA 0.852 5.172 4.320 -0.000 0.000 0.314 89 A C -0.560 176.990 177.584 -0.057 0.000 1.187 89 A CA -0.701 51.300 52.037 -0.060 0.000 0.810 89 A CB 0.895 19.871 19.000 -0.040 0.000 1.183 89 A HN 0.590 nan 8.150 nan 0.000 0.487 90 R N 1.915 122.376 120.500 -0.066 0.000 2.621 90 R HA 0.311 4.651 4.340 -0.000 0.000 0.284 90 R C -0.802 175.478 176.300 -0.033 0.000 0.998 90 R CA -0.784 55.289 56.100 -0.045 0.000 0.895 90 R CB 1.711 31.987 30.300 -0.040 0.000 1.195 90 R HN 0.872 nan 8.270 nan 0.000 0.450 91 Q N 1.649 121.437 119.800 -0.020 0.000 2.300 91 Q HA 0.402 4.742 4.340 -0.000 0.000 0.280 91 Q C -1.137 174.864 176.000 0.003 0.000 1.033 91 Q CA 0.506 56.304 55.803 -0.008 0.000 0.903 91 Q CB 0.924 29.658 28.738 -0.006 0.000 1.195 91 Q HN 0.717 nan 8.270 nan 0.000 0.386 92 A N 3.933 126.762 122.820 0.015 0.000 2.608 92 A HA 0.357 4.677 4.320 -0.000 0.000 0.292 92 A C -1.737 175.875 177.584 0.047 0.000 1.066 92 A CA -0.738 51.318 52.037 0.033 0.000 0.676 92 A CB 1.541 20.571 19.000 0.051 0.000 1.277 92 A HN 0.652 nan 8.150 nan 0.000 0.413 93 D N 1.456 121.889 120.400 0.054 0.000 2.441 93 D HA 0.314 4.954 4.640 -0.000 0.000 0.231 93 D C 0.818 177.177 176.300 0.099 0.000 1.073 93 D CA -0.043 54.000 54.000 0.070 0.000 0.850 93 D CB 1.824 42.659 40.800 0.058 0.000 1.062 93 D HN 0.295 nan 8.370 nan 0.000 0.524 94 V N 5.313 125.305 119.914 0.131 0.000 2.720 94 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 94 V C 1.968 178.245 176.094 0.306 0.000 1.082 94 V CA 1.703 64.114 62.300 0.186 0.000 1.101 94 V CB -0.251 31.677 31.823 0.175 0.000 0.693 94 V HN 0.483 nan 8.190 nan 0.000 0.479 95 R N 0.126 120.771 120.500 0.241 0.000 2.280 95 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 95 R C 0.463 176.945 176.300 0.302 0.000 1.043 95 R CA 0.938 57.215 56.100 0.295 0.000 1.006 95 R CB -0.114 30.293 30.300 0.177 0.000 0.885 95 R HN 0.516 nan 8.270 nan 0.000 0.467 96 D N 0.139 120.610 120.400 0.119 0.000 2.453 96 D HA 0.040 4.680 4.640 -0.000 0.000 0.238 96 D C 0.583 176.751 176.300 -0.219 0.000 1.088 96 D CA -0.455 53.526 54.000 -0.031 0.000 0.854 96 D CB 1.314 42.118 40.800 0.008 0.000 1.076 96 D HN -0.198 nan 8.370 nan 0.000 0.533 97 L N 4.888 125.821 121.223 -0.482 0.000 2.012 97 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 97 L C 2.023 178.754 176.870 -0.232 0.000 1.073 97 L CA 2.468 56.999 54.840 -0.516 0.000 0.748 97 L CB -0.835 40.915 42.059 -0.516 0.000 0.891 97 L HN 0.563 nan 8.230 nan 0.000 0.431 98 A N -1.672 121.060 122.820 -0.146 0.000 1.940 98 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 98 A C 2.538 180.086 177.584 -0.060 0.000 1.176 98 A CA 2.111 54.098 52.037 -0.083 0.000 0.631 98 A CB -1.182 17.787 19.000 -0.051 0.000 0.814 98 A HN 0.559 nan 8.150 nan 0.000 0.446 99 S N -0.576 115.093 115.700 -0.050 0.000 2.356 99 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 99 S C 1.934 176.534 174.600 0.001 0.000 1.032 99 S CA 1.471 59.661 58.200 -0.015 0.000 1.005 99 S CB -0.448 62.754 63.200 0.003 0.000 0.867 99 S HN 0.506 nan 8.310 nan 0.000 0.449 100 L N 0.852 122.066 121.223 -0.014 0.000 2.083 100 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 100 L C 2.802 179.661 176.870 -0.019 0.000 1.083 100 L CA 1.373 56.224 54.840 0.018 0.000 0.752 100 L CB -0.639 41.404 42.059 -0.026 0.000 0.899 100 L HN 0.436 nan 8.230 nan 0.000 0.433 101 Q N -0.318 119.440 119.800 -0.070 0.000 2.170 101 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 101 Q C 2.391 178.371 176.000 -0.033 0.000 0.976 101 Q CA 1.518 57.277 55.803 -0.074 0.000 0.858 101 Q CB -0.202 28.484 28.738 -0.087 0.000 0.907 101 Q HN 0.554 nan 8.270 nan 0.000 0.433 102 A N 0.230 123.040 122.820 -0.017 0.000 1.898 102 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 102 A C 2.299 179.892 177.584 0.015 0.000 1.181 102 A CA 1.130 53.163 52.037 -0.006 0.000 0.620 102 A CB -0.512 18.483 19.000 -0.008 0.000 0.819 102 A HN 0.203 nan 8.150 nan 0.000 0.442 103 V N -0.317 119.629 119.914 0.053 0.000 2.358 103 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 103 V C 2.537 178.720 176.094 0.148 0.000 1.047 103 V CA 1.873 64.233 62.300 0.100 0.000 1.035 103 V CB -0.774 31.146 31.823 0.162 0.000 0.658 103 V HN 0.355 nan 8.190 nan 0.000 0.452 104 V N 0.340 120.335 119.914 0.135 0.000 2.343 104 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 104 V C 2.270 178.381 176.094 0.029 0.000 1.051 104 V CA 2.174 64.521 62.300 0.079 0.000 1.036 104 V CB -0.709 31.071 31.823 -0.072 0.000 0.654 104 V HN 0.533 nan 8.190 nan 0.000 0.451 105 D N -0.234 120.167 120.400 0.001 0.000 2.117 105 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 105 D C 2.253 178.541 176.300 -0.021 0.000 0.987 105 D CA 1.170 55.162 54.000 -0.014 0.000 0.829 105 D CB -0.166 40.621 40.800 -0.021 0.000 0.961 105 D HN 0.508 nan 8.370 nan 0.000 0.460 106 E N 0.356 120.542 120.200 -0.023 0.000 2.051 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 106 E C 2.119 178.656 176.600 -0.105 0.000 0.991 106 E CA 0.931 57.295 56.400 -0.060 0.000 0.799 106 E CB -0.078 29.587 29.700 -0.058 0.000 0.748 106 E HN 0.190 nan 8.360 nan 0.000 0.449 107 A N 1.361 124.145 122.820 -0.059 0.000 1.892 107 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 107 A C 2.204 179.756 177.584 -0.054 0.000 1.188 107 A CA 1.394 53.392 52.037 -0.066 0.000 0.631 107 A CB -0.802 18.281 19.000 0.138 0.000 0.822 107 A HN 0.176 nan 8.150 nan 0.000 0.447 108 L N -1.210 120.011 121.223 -0.003 0.000 2.141 108 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 108 L C 3.064 179.928 176.870 -0.009 0.000 1.094 108 L CA 0.876 55.725 54.840 0.015 0.000 0.763 108 L CB -0.496 41.573 42.059 0.016 0.000 0.908 108 L HN 0.470 nan 8.230 nan 0.000 0.437 109 A N -0.125 122.669 122.820 -0.044 0.000 1.930 109 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 109 A C 2.188 179.723 177.584 -0.082 0.000 1.175 109 A CA 1.849 53.856 52.037 -0.051 0.000 0.627 109 A CB -0.280 18.687 19.000 -0.056 0.000 0.815 109 A HN 0.377 nan 8.150 nan 0.000 0.443 110 E N -1.277 118.816 120.200 -0.179 0.000 2.086 110 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 110 E C 1.210 177.701 176.600 -0.181 0.000 0.975 110 E CA 1.134 57.365 56.400 -0.282 0.000 0.813 110 E CB -0.249 29.115 29.700 -0.561 0.000 0.768 110 E HN 0.473 nan 8.360 nan 0.000 0.457 111 F N -1.134 118.779 119.950 -0.060 0.000 2.678 111 F HA 0.418 4.945 4.527 -0.000 0.000 0.291 111 F C 1.894 177.629 175.800 -0.110 0.000 1.123 111 F CA 0.567 58.494 58.000 -0.123 0.000 1.395 111 F CB 0.457 39.321 39.000 -0.227 0.000 1.121 111 F HN 0.244 nan 8.300 nan 0.000 0.592 112 G N 0.182 109.059 108.800 0.130 0.000 2.241 112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G C 0.033 175.075 174.900 0.237 0.000 0.998 112 G CA 0.383 45.594 45.100 0.184 0.000 0.621 112 G HN 0.708 nan 8.290 nan 0.000 0.519 113 H N -2.021 117.114 119.070 0.108 0.000 3.024 113 H HA 0.722 5.278 4.556 -0.000 0.000 0.324 113 H C -1.167 174.213 175.328 0.087 0.000 1.347 113 H CA -1.273 54.815 56.048 0.066 0.000 1.182 113 H CB 0.845 30.625 29.762 0.031 0.000 1.889 113 H HN 0.304 nan 8.280 nan 0.000 0.528 114 I N 1.704 122.339 120.570 0.107 0.000 2.447 114 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 114 I C -0.428 175.741 176.117 0.087 0.000 1.023 114 I CA -0.529 60.815 61.300 0.073 0.000 1.083 114 I CB 1.986 40.028 38.000 0.069 0.000 1.245 114 I HN 0.760 nan 8.210 nan 0.000 0.434 115 D N 5.718 126.167 120.400 0.082 0.000 2.379 115 D HA 0.310 4.950 4.640 -0.000 0.000 0.218 115 D C 0.293 176.603 176.300 0.017 0.000 1.006 115 D CA 1.016 55.053 54.000 0.062 0.000 0.893 115 D CB 1.446 42.292 40.800 0.076 0.000 1.019 115 D HN 0.288 nan 8.370 nan 0.000 0.503 116 I N 1.560 122.138 120.570 0.014 0.000 2.499 116 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 116 I C -1.318 174.801 176.117 0.003 0.000 1.048 116 I CA -0.953 60.341 61.300 -0.011 0.000 1.062 116 I CB 2.930 40.919 38.000 -0.019 0.000 1.238 116 I HN -0.220 nan 8.210 nan 0.000 0.426 117 L N 8.390 129.586 121.223 -0.045 0.000 2.305 117 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 117 L C -1.006 175.801 176.870 -0.105 0.000 1.013 117 L CA -0.385 54.426 54.840 -0.049 0.000 0.819 117 L CB 1.614 43.590 42.059 -0.139 0.000 1.227 117 L HN 0.330 nan 8.230 nan 0.000 0.417 118 V N 4.325 124.216 119.914 -0.039 0.000 2.313 118 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 118 V C 0.325 176.400 176.094 -0.032 0.000 1.017 118 V CA -0.388 61.855 62.300 -0.095 0.000 0.823 118 V CB 1.014 32.760 31.823 -0.128 0.000 1.010 118 V HN 0.856 nan 8.190 nan 0.000 0.443 119 S N 4.908 120.549 115.700 -0.098 0.000 2.399 119 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 119 S C 0.207 174.864 174.600 0.094 0.000 1.093 119 S CA -0.459 57.747 58.200 0.009 0.000 1.077 119 S CB -0.036 63.142 63.200 -0.038 0.000 0.980 119 S HN 0.790 nan 8.310 nan 0.000 0.494 120 N N 2.506 121.285 118.700 0.132 0.000 2.328 120 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 120 N C 1.282 176.889 175.510 0.163 0.000 1.286 120 N CA -0.151 53.002 53.050 0.172 0.000 0.949 120 N CB 0.414 39.017 38.487 0.194 0.000 1.136 120 N HN 0.361 nan 8.380 nan 0.000 0.550 121 V N -0.336 119.672 119.914 0.158 0.000 2.970 121 V HA 0.166 4.286 4.120 -0.000 0.000 0.260 121 V C 1.185 177.376 176.094 0.162 0.000 1.100 121 V CA 1.827 64.216 62.300 0.148 0.000 1.122 121 V CB -1.409 30.487 31.823 0.121 0.000 0.721 121 V HN 0.948 nan 8.190 nan 0.000 0.483 122 G N 0.943 109.832 108.800 0.147 0.000 2.527 122 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 122 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 122 G C -0.108 174.890 174.900 0.162 0.000 1.175 122 G CA 0.374 45.565 45.100 0.151 0.000 0.962 122 G HN 1.449 nan 8.290 nan 0.000 0.560 123 I N -2.333 118.339 120.570 0.170 0.000 3.074 123 I HA 0.891 5.061 4.170 -0.000 0.000 0.310 123 I C -0.173 175.970 176.117 0.043 0.000 1.153 123 I CA -0.311 61.082 61.300 0.156 0.000 0.993 123 I CB 2.336 40.413 38.000 0.127 0.000 1.237 123 I HN 1.780 nan 8.210 nan 0.000 0.443 124 S N 1.667 117.354 115.700 -0.021 0.000 2.552 124 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 124 S C -1.524 173.044 174.600 -0.054 0.000 1.150 124 S CA -0.731 57.319 58.200 -0.250 0.000 0.849 124 S CB 1.803 64.417 63.200 -0.975 0.000 1.113 124 S HN 1.066 nan 8.310 nan 0.000 0.458 125 N N 0.840 119.522 118.700 -0.029 0.000 3.157 125 N HA 0.736 5.476 4.740 -0.000 0.000 0.291 125 N C -1.713 173.869 175.510 0.119 0.000 1.515 125 N CA -0.830 52.258 53.050 0.063 0.000 0.807 125 N CB 0.439 38.981 38.487 0.092 0.000 1.672 125 N HN 0.605 nan 8.380 nan 0.000 0.592 126 Q N -1.686 118.151 119.800 0.062 0.000 2.413 126 Q HA 0.883 5.223 4.340 -0.000 0.000 0.276 126 Q C -0.839 175.145 176.000 -0.025 0.000 1.099 126 Q CA -0.625 55.194 55.803 0.026 0.000 0.814 126 Q CB 2.439 31.138 28.738 -0.066 0.000 1.379 126 Q HN 1.019 nan 8.270 nan 0.000 0.436 127 G N 0.593 109.369 108.800 -0.040 0.000 2.405 127 G HA2 0.245 4.205 3.960 -0.000 0.000 0.303 127 G HA3 0.245 4.205 3.960 -0.000 0.000 0.303 127 G C -1.408 173.475 174.900 -0.028 0.000 1.644 127 G CA -0.848 44.213 45.100 -0.064 0.000 0.899 127 G HN 0.411 nan 8.290 nan 0.000 0.667 128 E N 0.322 120.522 120.200 -0.000 0.000 2.392 128 E HA 0.274 4.624 4.350 -0.000 0.000 0.259 128 E C 1.513 178.148 176.600 0.058 0.000 1.108 128 E CA -0.515 55.905 56.400 0.033 0.000 0.916 128 E CB 1.875 31.592 29.700 0.029 0.000 0.989 128 E HN 0.203 nan 8.360 nan 0.000 0.432 129 V N 2.379 122.349 119.914 0.094 0.000 2.277 129 V HA -0.282 3.838 4.120 -0.000 0.000 0.253 129 V C 2.107 178.253 176.094 0.087 0.000 1.067 129 V CA 2.327 64.704 62.300 0.129 0.000 1.047 129 V CB -0.693 31.197 31.823 0.112 0.000 0.649 129 V HN 0.714 nan 8.190 nan 0.000 0.447 130 V N -3.474 116.471 119.914 0.051 0.000 2.970 130 V HA -0.029 4.091 4.120 -0.000 0.000 0.260 130 V C 1.898 178.009 176.094 0.028 0.000 1.100 130 V CA 2.002 64.321 62.300 0.031 0.000 1.122 130 V CB -0.006 31.829 31.823 0.020 0.000 0.721 130 V HN 0.442 nan 8.190 nan 0.000 0.483 131 S N -0.249 115.468 115.700 0.030 0.000 2.497 131 S HA 0.436 4.906 4.470 -0.000 0.000 0.218 131 S C 0.747 175.357 174.600 0.016 0.000 1.023 131 S CA -0.352 57.858 58.200 0.017 0.000 0.913 131 S CB -0.165 63.038 63.200 0.005 0.000 0.800 131 S HN 0.489 nan 8.310 nan 0.000 0.505 132 L N 2.847 124.090 121.223 0.033 0.000 2.506 132 L HA 0.119 4.459 4.340 -0.000 0.000 0.281 132 L C 1.032 177.955 176.870 0.088 0.000 1.228 132 L CA -0.083 54.775 54.840 0.030 0.000 0.850 132 L CB 0.256 42.373 42.059 0.096 0.000 1.110 132 L HN 0.219 nan 8.230 nan 0.000 0.496 133 T N -2.898 111.703 114.554 0.079 0.000 2.944 133 T HA 0.174 4.524 4.350 -0.000 0.000 0.284 133 T C 0.701 175.500 174.700 0.166 0.000 1.010 133 T CA -0.923 61.230 62.100 0.088 0.000 1.025 133 T CB 1.508 70.407 68.868 0.051 0.000 1.079 133 T HN 0.505 nan 8.240 nan 0.000 0.516 134 D N -0.017 120.452 120.400 0.115 0.000 2.149 134 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 134 D C 1.906 178.303 176.300 0.162 0.000 0.990 134 D CA 1.401 55.477 54.000 0.127 0.000 0.839 134 D CB -0.023 40.812 40.800 0.060 0.000 0.948 134 D HN 0.688 nan 8.370 nan 0.000 0.460 135 Q N 0.895 120.765 119.800 0.117 0.000 2.050 135 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 135 Q C 2.084 178.159 176.000 0.126 0.000 0.980 135 Q CA 1.527 57.393 55.803 0.104 0.000 0.840 135 Q CB -0.098 28.681 28.738 0.067 0.000 0.898 135 Q HN 0.322 nan 8.270 nan 0.000 0.424 136 Q N -1.288 118.580 119.800 0.114 0.000 2.030 136 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 136 Q C 1.869 177.969 176.000 0.167 0.000 0.986 136 Q CA 1.775 57.634 55.803 0.093 0.000 0.843 136 Q CB -0.377 28.309 28.738 -0.087 0.000 0.904 136 Q HN 0.481 nan 8.270 nan 0.000 0.420 137 W N 0.543 121.899 121.300 0.095 0.000 2.335 137 W HA -0.197 4.463 4.660 -0.000 0.000 0.311 137 W C 2.725 179.312 176.519 0.114 0.000 1.213 137 W CA 1.456 58.880 57.345 0.133 0.000 1.274 137 W CB -0.431 29.069 29.460 0.067 0.000 1.148 137 W HN 0.034 nan 8.180 nan 0.000 0.498 138 S N -0.058 115.823 115.700 0.302 0.000 2.355 138 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 138 S C 1.332 176.025 174.600 0.156 0.000 1.031 138 S CA 1.632 59.952 58.200 0.200 0.000 0.993 138 S CB -0.619 62.668 63.200 0.144 0.000 0.859 138 S HN 0.208 nan 8.310 nan 0.000 0.453 139 D N 1.242 121.725 120.400 0.138 0.000 2.106 139 D HA -0.087 4.553 4.640 -0.000 0.000 0.191 139 D C 1.846 178.207 176.300 0.100 0.000 0.997 139 D CA 0.997 55.062 54.000 0.107 0.000 0.834 139 D CB -0.430 40.425 40.800 0.091 0.000 0.956 139 D HN 0.225 nan 8.370 nan 0.000 0.448 140 I N 0.649 121.279 120.570 0.100 0.000 2.226 140 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 140 I C 2.441 178.589 176.117 0.053 0.000 1.100 140 I CA 0.777 62.105 61.300 0.047 0.000 1.374 140 I CB -0.364 37.590 38.000 -0.076 0.000 1.057 140 I HN 0.014 nan 8.210 nan 0.000 0.413 141 L N -0.901 120.376 121.223 0.089 0.000 2.072 141 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 141 L C 2.500 179.419 176.870 0.081 0.000 1.079 141 L CA 1.118 56.015 54.840 0.095 0.000 0.752 141 L CB -0.724 41.429 42.059 0.156 0.000 0.906 141 L HN 0.279 nan 8.230 nan 0.000 0.436 142 Q N -0.441 119.414 119.800 0.093 0.000 2.061 142 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 142 Q C 2.197 178.245 176.000 0.080 0.000 0.984 142 Q CA 2.289 58.143 55.803 0.085 0.000 0.846 142 Q CB -0.210 28.589 28.738 0.102 0.000 0.902 142 Q HN 0.459 nan 8.270 nan 0.000 0.421 143 T N 0.585 115.192 114.554 0.088 0.000 2.851 143 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 143 T C 1.384 176.142 174.700 0.097 0.000 1.043 143 T CA 1.169 63.327 62.100 0.097 0.000 1.140 143 T CB -0.088 68.837 68.868 0.096 0.000 0.872 143 T HN 0.201 nan 8.240 nan 0.000 0.446 144 N N 0.576 119.327 118.700 0.085 0.000 2.290 144 N HA 0.124 4.864 4.740 -0.000 0.000 0.179 144 N C 1.401 176.953 175.510 0.070 0.000 1.016 144 N CA 0.459 53.557 53.050 0.080 0.000 0.871 144 N CB -0.125 38.395 38.487 0.055 0.000 0.987 144 N HN 0.187 nan 8.380 nan 0.000 0.431 145 L N -0.198 121.059 121.223 0.056 0.000 2.488 145 L HA 0.277 4.617 4.340 -0.000 0.000 0.186 145 L C 1.543 178.454 176.870 0.069 0.000 1.124 145 L CA 0.644 55.512 54.840 0.048 0.000 0.838 145 L CB -0.654 41.419 42.059 0.025 0.000 1.107 145 L HN -0.157 nan 8.230 nan 0.000 0.494 146 I N 0.753 121.341 120.570 0.030 0.000 2.208 146 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 146 I C 2.546 178.570 176.117 -0.154 0.000 1.097 146 I CA 1.583 62.863 61.300 -0.033 0.000 1.363 146 I CB -2.224 35.728 38.000 -0.081 0.000 1.051 146 I HN 0.409 nan 8.210 nan 0.000 0.413 147 G N 0.496 109.265 108.800 -0.053 0.000 2.440 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 147 G C 1.861 176.833 174.900 0.121 0.000 1.154 147 G CA 1.134 46.263 45.100 0.048 0.000 0.767 147 G HN 0.507 nan 8.290 nan 0.000 0.552 148 A N 0.011 122.928 122.820 0.161 0.000 1.908 148 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 148 A C 2.173 179.926 177.584 0.282 0.000 1.181 148 A CA 1.771 53.961 52.037 0.255 0.000 0.627 148 A CB -0.762 18.438 19.000 0.333 0.000 0.818 148 A HN 0.621 nan 8.150 nan 0.000 0.445 149 W N 0.385 121.733 121.300 0.080 0.000 2.381 149 W HA -0.164 4.496 4.660 0.000 0.000 0.301 149 W C 2.084 178.672 176.519 0.116 0.000 1.205 149 W CA 1.976 59.368 57.345 0.078 0.000 1.285 149 W CB -0.746 28.717 29.460 0.005 0.000 1.133 149 W HN 0.598 nan 8.180 nan 0.000 0.521 150 H N -0.343 118.635 119.070 -0.154 0.000 2.319 150 H HA -0.221 4.335 4.556 0.000 0.000 0.297 150 H C 2.368 177.496 175.328 -0.332 0.000 1.097 150 H CA 1.597 57.420 56.048 -0.375 0.000 1.285 150 H CB -0.533 29.162 29.762 -0.112 0.000 1.368 150 H HN 0.249 nan 8.280 nan 0.000 0.495 151 A N 0.619 123.416 122.820 -0.039 0.000 1.865 151 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 151 A C 2.652 180.095 177.584 -0.235 0.000 1.191 151 A CA 1.672 53.626 52.037 -0.138 0.000 0.623 151 A CB -1.189 17.786 19.000 -0.041 0.000 0.826 151 A HN 0.567 nan 8.150 nan 0.000 0.444 152 C N -1.191 118.012 119.300 -0.163 0.000 2.393 152 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 152 C C 2.808 177.656 174.990 -0.237 0.000 1.215 152 C CA 1.539 60.468 59.018 -0.148 0.000 1.743 152 C CB -1.286 26.465 27.740 0.017 0.000 2.044 152 C HN 0.755 nan 8.230 nan 0.000 0.464 153 R N 1.783 122.018 120.500 -0.443 0.000 2.103 153 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 153 R C 2.019 178.133 176.300 -0.309 0.000 1.142 153 R CA 2.405 58.218 56.100 -0.478 0.000 0.960 153 R CB -0.816 28.904 30.300 -0.968 0.000 0.858 153 R HN 0.487 nan 8.270 nan 0.000 0.439 154 A N -0.910 121.720 122.820 -0.317 0.000 1.970 154 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 154 A C 2.196 179.624 177.584 -0.260 0.000 1.170 154 A CA 1.337 53.213 52.037 -0.269 0.000 0.645 154 A CB -0.079 18.753 19.000 -0.282 0.000 0.816 154 A HN 0.194 nan 8.150 nan 0.000 0.447 155 V N -0.436 119.300 119.914 -0.297 0.000 2.825 155 V HA -0.017 4.103 4.120 -0.000 0.000 0.246 155 V C 2.356 178.352 176.094 -0.162 0.000 1.068 155 V CA 0.898 63.033 62.300 -0.275 0.000 1.088 155 V CB -0.398 31.199 31.823 -0.377 0.000 0.733 155 V HN 0.508 nan 8.190 nan 0.000 0.468 156 L N 0.268 121.407 121.223 -0.140 0.000 2.083 156 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 156 L C -0.120 176.703 176.870 -0.077 0.000 1.083 156 L CA 1.645 56.434 54.840 -0.086 0.000 0.752 156 L CB -1.645 40.386 42.059 -0.047 0.000 0.899 156 L HN 0.357 nan 8.230 nan 0.000 0.433 157 P HA -0.174 nan 4.420 nan 0.000 0.215 157 P C 1.877 179.135 177.300 -0.071 0.000 1.153 157 P CA 1.892 64.949 63.100 -0.071 0.000 0.853 157 P CB -0.061 31.602 31.700 -0.062 0.000 0.788 158 S N -1.256 114.407 115.700 -0.063 0.000 2.383 158 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 158 S C 2.052 176.628 174.600 -0.040 0.000 1.026 158 S CA 1.137 59.312 58.200 -0.042 0.000 0.981 158 S CB -1.403 61.782 63.200 -0.026 0.000 0.818 158 S HN 0.034 nan 8.310 nan 0.000 0.472 159 M N 0.747 120.317 119.600 -0.049 0.000 2.254 159 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 159 M C 1.880 178.134 176.300 -0.076 0.000 1.066 159 M CA 1.339 56.614 55.300 -0.041 0.000 1.123 159 M CB -0.286 32.294 32.600 -0.035 0.000 1.388 159 M HN 0.359 nan 8.290 nan 0.000 0.425 160 I N -0.036 120.457 120.570 -0.127 0.000 2.163 160 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 160 I C 2.277 178.275 176.117 -0.199 0.000 1.081 160 I CA 1.355 62.498 61.300 -0.263 0.000 1.353 160 I CB -0.449 37.335 38.000 -0.361 0.000 1.054 160 I HN 0.290 nan 8.210 nan 0.000 0.407 161 E N 1.190 121.315 120.200 -0.125 0.000 2.058 161 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 161 E C 2.220 178.784 176.600 -0.059 0.000 0.997 161 E CA 1.471 57.821 56.400 -0.082 0.000 0.801 161 E CB -0.118 29.550 29.700 -0.053 0.000 0.746 161 E HN 0.154 nan 8.360 nan 0.000 0.450 162 R N -0.590 119.883 120.500 -0.045 0.000 2.193 162 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 162 R C 1.241 177.519 176.300 -0.037 0.000 1.110 162 R CA 1.235 57.317 56.100 -0.030 0.000 0.988 162 R CB -0.415 29.879 30.300 -0.011 0.000 0.871 162 R HN 0.319 nan 8.270 nan 0.000 0.458 163 G N -0.117 108.656 108.800 -0.045 0.000 2.203 163 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 163 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 163 G C 0.325 175.215 174.900 -0.017 0.000 1.012 163 G CA 0.736 45.819 45.100 -0.028 0.000 0.749 163 G HN 0.408 nan 8.290 nan 0.000 0.512 164 Q N -0.409 119.377 119.800 -0.024 0.000 2.247 164 Q HA 0.413 4.753 4.340 -0.000 0.000 0.204 164 Q C 1.631 177.623 176.000 -0.013 0.000 0.872 164 Q CA 0.829 56.616 55.803 -0.026 0.000 0.951 164 Q CB 0.320 29.028 28.738 -0.051 0.000 1.099 164 Q HN 1.769 nan 8.270 nan 0.000 0.501 165 G N 0.118 108.920 108.800 0.003 0.000 2.645 165 G HA2 0.039 3.999 3.960 -0.000 0.000 0.239 165 G HA3 0.039 3.999 3.960 -0.000 0.000 0.239 165 G C 0.125 175.027 174.900 0.004 0.000 1.331 165 G CA -0.039 45.069 45.100 0.013 0.000 0.890 165 G HN 0.812 nan 8.290 nan 0.000 0.572 166 G N -2.807 105.994 108.800 0.002 0.000 2.327 166 G HA2 0.650 4.610 3.960 -0.000 0.000 0.291 166 G HA3 0.650 4.610 3.960 -0.000 0.000 0.291 166 G C -0.884 174.014 174.900 -0.004 0.000 1.290 166 G CA 0.710 45.808 45.100 -0.003 0.000 0.857 166 G HN 1.884 nan 8.290 nan 0.000 0.520 167 S N -1.106 114.585 115.700 -0.016 0.000 2.532 167 S HA 0.703 5.173 4.470 -0.000 0.000 0.299 167 S C -0.549 174.022 174.600 -0.048 0.000 1.105 167 S CA -0.543 57.644 58.200 -0.022 0.000 1.018 167 S CB 1.874 65.048 63.200 -0.043 0.000 1.021 167 S HN 0.969 nan 8.310 nan 0.000 0.483 168 V N 4.251 124.133 119.914 -0.054 0.000 2.409 168 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 168 V C -0.751 175.218 176.094 -0.208 0.000 1.020 168 V CA -0.464 61.731 62.300 -0.174 0.000 0.848 168 V CB 1.073 32.788 31.823 -0.180 0.000 0.990 168 V HN 0.793 nan 8.190 nan 0.000 0.430 169 I N 5.256 125.649 120.570 -0.295 0.000 2.468 169 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 169 I C -0.937 175.029 176.117 -0.252 0.000 1.038 169 I CA -0.156 61.036 61.300 -0.179 0.000 1.083 169 I CB 1.598 39.533 38.000 -0.108 0.000 1.223 169 I HN 0.376 nan 8.210 nan 0.000 0.443 170 F N 5.556 125.503 119.950 -0.006 0.000 2.404 170 F HA 0.368 4.895 4.527 0.000 0.000 0.345 170 F C 0.383 176.180 175.800 -0.005 0.000 1.110 170 F CA -0.711 57.289 58.000 0.001 0.000 1.130 170 F CB 1.342 40.344 39.000 0.002 0.000 1.129 170 F HN 0.032 nan 8.300 nan 0.000 0.500 171 V N 3.811 123.827 119.914 0.170 0.000 2.339 171 V HA 0.210 4.330 4.120 -0.000 0.000 0.261 171 V C 0.210 176.378 176.094 0.124 0.000 1.058 171 V CA 0.084 62.459 62.300 0.125 0.000 0.897 171 V CB 0.503 32.410 31.823 0.141 0.000 1.052 171 V HN 0.950 nan 8.190 nan 0.000 0.480 172 S N 3.791 119.539 115.700 0.080 0.000 4.337 172 S HA 0.750 5.220 4.470 -0.000 0.000 0.207 172 S C 0.197 174.790 174.600 -0.011 0.000 1.031 172 S CA 0.325 58.532 58.200 0.011 0.000 1.792 172 S CB 1.576 64.757 63.200 -0.033 0.000 0.767 172 S HN 0.781 nan 8.310 nan 0.000 0.736 173 S N -1.170 114.498 115.700 -0.053 0.000 2.611 173 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 173 S C 0.644 175.212 174.600 -0.054 0.000 1.131 173 S CA 0.359 58.537 58.200 -0.037 0.000 0.826 173 S CB 0.525 63.692 63.200 -0.055 0.000 1.095 173 S HN 0.945 nan 8.310 nan 0.000 0.461 174 T N 0.215 114.758 114.554 -0.019 0.000 2.849 174 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 174 T C 1.804 176.488 174.700 -0.026 0.000 1.066 174 T CA 1.977 64.067 62.100 -0.017 0.000 1.130 174 T CB -1.108 67.766 68.868 0.010 0.000 0.864 174 T HN 1.368 nan 8.240 nan 0.000 0.481 175 V N -0.792 119.110 119.914 -0.020 0.000 3.630 175 V HA 0.530 4.650 4.120 -0.000 0.000 0.273 175 V C 2.132 178.179 176.094 -0.079 0.000 1.248 175 V CA 0.484 62.787 62.300 0.005 0.000 1.170 175 V CB -1.005 30.849 31.823 0.051 0.000 0.899 175 V HN 0.467 nan 8.190 nan 0.000 0.457 176 G N 0.312 108.975 108.800 -0.230 0.000 2.712 176 G HA2 0.155 4.115 3.960 -0.000 0.000 0.212 176 G HA3 0.155 4.115 3.960 -0.000 0.000 0.212 176 G C 1.126 175.529 174.900 -0.828 0.000 1.142 176 G CA 0.548 45.370 45.100 -0.464 0.000 0.789 176 G HN 0.577 nan 8.290 nan 0.000 0.535 177 L N -1.218 119.748 121.223 -0.428 0.000 2.966 177 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 177 L C 0.754 177.599 176.870 -0.042 0.000 1.165 177 L CA -0.099 54.581 54.840 -0.267 0.000 0.978 177 L CB 0.489 42.468 42.059 -0.134 0.000 1.337 177 L HN -0.096 nan 8.230 nan 0.000 0.563 178 R N -0.436 120.111 120.500 0.078 0.000 2.752 178 R HA 0.523 4.863 4.340 -0.000 0.000 0.271 178 R C -0.603 175.842 176.300 0.242 0.000 1.026 178 R CA -0.447 55.751 56.100 0.163 0.000 0.901 178 R CB 1.669 32.027 30.300 0.095 0.000 1.243 178 R HN -0.017 nan 8.270 nan 0.000 0.463 179 G N -0.234 108.659 108.800 0.155 0.000 2.537 179 G HA2 0.524 4.484 3.960 -0.000 0.000 0.273 179 G HA3 0.524 4.484 3.960 -0.000 0.000 0.273 179 G C -0.934 174.049 174.900 0.138 0.000 1.189 179 G CA -0.175 44.998 45.100 0.122 0.000 0.881 179 G HN 0.503 nan 8.290 nan 0.000 0.535 180 A N 2.143 125.048 122.820 0.141 0.000 2.605 180 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 180 A C -2.516 175.171 177.584 0.171 0.000 1.216 180 A CA -1.213 50.933 52.037 0.182 0.000 0.742 180 A CB 1.330 20.460 19.000 0.217 0.000 1.170 180 A HN 0.507 nan 8.150 nan 0.000 0.443 181 P HA 0.264 nan 4.420 nan 0.000 0.264 181 P C 1.069 178.442 177.300 0.122 0.000 1.193 181 P CA 1.800 64.982 63.100 0.135 0.000 0.763 181 P CB 0.943 32.722 31.700 0.131 0.000 0.810 182 G N 3.167 112.018 108.800 0.084 0.000 2.199 182 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 182 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 182 G C 0.310 175.253 174.900 0.072 0.000 0.982 182 G CA -0.008 45.114 45.100 0.037 0.000 0.632 182 G HN 0.593 nan 8.290 nan 0.000 0.529 183 Q N 0.075 119.961 119.800 0.143 0.000 2.141 183 Q HA 0.305 4.645 4.340 -0.000 0.000 0.295 183 Q C 1.697 177.835 176.000 0.230 0.000 0.870 183 Q CA 0.500 56.435 55.803 0.221 0.000 1.096 183 Q CB 0.825 29.686 28.738 0.205 0.000 1.288 183 Q HN 0.596 nan 8.270 nan 0.000 0.418 184 S N 0.356 116.182 115.700 0.210 0.000 2.382 184 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 184 S C 1.918 176.517 174.600 -0.001 0.000 1.027 184 S CA 1.733 60.027 58.200 0.157 0.000 0.991 184 S CB -0.471 62.872 63.200 0.239 0.000 0.823 184 S HN 0.670 nan 8.310 nan 0.000 0.469 185 H N 0.287 118.999 119.070 -0.596 0.000 2.353 185 H HA -0.094 4.462 4.556 0.000 0.000 0.300 185 H C 2.050 177.093 175.328 -0.475 0.000 1.090 185 H CA 1.645 56.925 56.048 -1.279 0.000 1.327 185 H CB -1.479 27.194 29.762 -1.816 0.000 1.383 185 H HN 0.538 nan 8.280 nan 0.000 0.508 186 Y N 2.083 121.925 120.300 -0.762 0.000 2.163 186 Y HA 0.012 4.562 4.550 -0.000 0.000 0.288 186 Y C 2.964 178.756 175.900 -0.180 0.000 1.136 186 Y CA 1.753 59.562 58.100 -0.485 0.000 1.147 186 Y CB -0.831 37.377 38.460 -0.420 0.000 0.987 186 Y HN 0.307 nan 8.280 nan 0.000 0.509 187 A N 0.347 123.085 122.820 -0.136 0.000 1.930 187 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 187 A C 2.439 180.036 177.584 0.022 0.000 1.175 187 A CA 1.727 53.731 52.037 -0.055 0.000 0.627 187 A CB -1.447 17.596 19.000 0.072 0.000 0.815 187 A HN 0.574 nan 8.150 nan 0.000 0.443 188 A N 0.485 123.287 122.820 -0.030 0.000 1.908 188 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 188 A C 2.547 180.145 177.584 0.025 0.000 1.181 188 A CA 2.530 54.589 52.037 0.035 0.000 0.627 188 A CB -1.026 18.091 19.000 0.195 0.000 0.818 188 A HN 1.036 nan 8.150 nan 0.000 0.445 189 S N -0.459 115.196 115.700 -0.075 0.000 2.368 189 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 189 S C 1.845 176.381 174.600 -0.106 0.000 1.030 189 S CA 1.439 59.592 58.200 -0.078 0.000 0.999 189 S CB -0.233 62.903 63.200 -0.107 0.000 0.844 189 S HN 0.433 nan 8.310 nan 0.000 0.459 190 K N 0.776 121.060 120.400 -0.193 0.000 2.167 190 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 190 K C 1.999 178.520 176.600 -0.132 0.000 1.052 190 K CA 1.286 57.453 56.287 -0.200 0.000 0.956 190 K CB -0.907 31.397 32.500 -0.326 0.000 0.735 190 K HN 0.581 nan 8.250 nan 0.000 0.451 191 H N 0.187 119.178 119.070 -0.132 0.000 2.352 191 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 191 H C 2.108 177.382 175.328 -0.091 0.000 1.097 191 H CA 1.937 57.933 56.048 -0.088 0.000 1.311 191 H CB -0.504 29.229 29.762 -0.048 0.000 1.377 191 H HN 0.371 nan 8.280 nan 0.000 0.504 192 G N -0.037 108.788 108.800 0.042 0.000 2.476 192 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 192 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 192 G C 1.872 176.707 174.900 -0.107 0.000 1.164 192 G CA 1.344 46.431 45.100 -0.022 0.000 0.768 192 G HN 0.316 nan 8.290 nan 0.000 0.560 193 V N 0.684 120.508 119.914 -0.150 0.000 2.324 193 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 193 V C 3.059 178.916 176.094 -0.395 0.000 1.060 193 V CA 2.114 64.237 62.300 -0.296 0.000 1.042 193 V CB -0.453 31.241 31.823 -0.214 0.000 0.650 193 V HN 0.341 nan 8.190 nan 0.000 0.450 194 Q N 0.267 119.916 119.800 -0.253 0.000 2.084 194 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 194 Q C 2.443 178.334 176.000 -0.182 0.000 0.978 194 Q CA 1.998 57.672 55.803 -0.216 0.000 0.844 194 Q CB -1.062 27.570 28.738 -0.176 0.000 0.898 194 Q HN 0.677 nan 8.270 nan 0.000 0.426 195 G N 1.189 109.907 108.800 -0.136 0.000 2.418 195 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 195 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 195 G C 1.514 176.341 174.900 -0.120 0.000 1.158 195 G CA 0.809 45.850 45.100 -0.098 0.000 0.771 195 G HN 0.321 nan 8.290 nan 0.000 0.545 196 L N 0.454 121.572 121.223 -0.174 0.000 1.989 196 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 196 L C 2.613 179.362 176.870 -0.202 0.000 1.071 196 L CA 2.153 56.888 54.840 -0.174 0.000 0.749 196 L CB -0.445 41.478 42.059 -0.227 0.000 0.890 196 L HN 0.221 nan 8.230 nan 0.000 0.431 197 M N -0.890 118.458 119.600 -0.421 0.000 2.073 197 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 197 M C 2.314 178.575 176.300 -0.065 0.000 1.070 197 M CA 2.168 57.322 55.300 -0.245 0.000 1.103 197 M CB -0.669 31.764 32.600 -0.278 0.000 1.321 197 M HN 0.410 nan 8.290 nan 0.000 0.405 198 L N -0.642 120.524 121.223 -0.095 0.000 2.093 198 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 198 L C 2.410 179.259 176.870 -0.034 0.000 1.085 198 L CA 1.110 55.909 54.840 -0.069 0.000 0.755 198 L CB -0.585 41.435 42.059 -0.065 0.000 0.904 198 L HN 0.304 nan 8.230 nan 0.000 0.435 199 S N 0.075 115.762 115.700 -0.022 0.000 2.355 199 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 199 S C 1.842 176.471 174.600 0.048 0.000 1.031 199 S CA 1.088 59.294 58.200 0.009 0.000 0.993 199 S CB -0.354 62.848 63.200 0.004 0.000 0.859 199 S HN 0.236 nan 8.310 nan 0.000 0.453 200 L N 2.236 123.505 121.223 0.077 0.000 2.042 200 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 200 L C 2.357 179.307 176.870 0.133 0.000 1.076 200 L CA 1.847 56.770 54.840 0.138 0.000 0.749 200 L CB -1.113 41.078 42.059 0.221 0.000 0.893 200 L HN 0.257 nan 8.230 nan 0.000 0.432 201 A N -0.543 122.319 122.820 0.070 0.000 1.917 201 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 201 A C 2.129 179.814 177.584 0.169 0.000 1.182 201 A CA 2.102 54.146 52.037 0.012 0.000 0.633 201 A CB -0.816 18.006 19.000 -0.297 0.000 0.819 201 A HN 0.675 nan 8.150 nan 0.000 0.448 202 N N -0.674 118.077 118.700 0.086 0.000 2.457 202 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 202 N C 1.464 177.017 175.510 0.071 0.000 1.050 202 N CA 1.181 54.278 53.050 0.078 0.000 0.906 202 N CB -0.038 38.473 38.487 0.040 0.000 0.968 202 N HN 0.696 nan 8.380 nan 0.000 0.445 203 E N 0.122 120.375 120.200 0.089 0.000 2.127 203 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 203 E C 1.695 178.342 176.600 0.078 0.000 0.964 203 E CA 0.661 57.109 56.400 0.080 0.000 0.832 203 E CB 0.347 30.110 29.700 0.105 0.000 0.790 203 E HN 0.187 nan 8.360 nan 0.000 0.465 204 V N -2.406 117.586 119.914 0.130 0.000 3.578 204 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 204 V C 1.765 177.902 176.094 0.072 0.000 1.376 204 V CA 0.506 62.902 62.300 0.161 0.000 1.083 204 V CB 0.131 32.091 31.823 0.229 0.000 0.911 204 V HN 0.178 nan 8.190 nan 0.000 0.433 205 G N 2.867 111.704 108.800 0.063 0.000 2.469 205 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 205 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 205 G C 1.631 176.432 174.900 -0.165 0.000 1.150 205 G CA 1.359 46.394 45.100 -0.108 0.000 0.763 205 G HN 0.741 nan 8.290 nan 0.000 0.561 206 R N -0.550 119.832 120.500 -0.197 0.000 2.193 206 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 206 R C 1.552 177.695 176.300 -0.263 0.000 1.110 206 R CA 1.439 57.386 56.100 -0.255 0.000 0.988 206 R CB -0.608 29.503 30.300 -0.313 0.000 0.871 206 R HN 0.351 nan 8.270 nan 0.000 0.458 207 H N 0.661 119.717 119.070 -0.024 0.000 2.533 207 H HA 0.078 4.634 4.556 -0.000 0.000 0.271 207 H C 0.175 175.485 175.328 -0.031 0.000 1.000 207 H CA 0.195 56.231 56.048 -0.019 0.000 1.149 207 H CB -0.081 29.678 29.762 -0.004 0.000 1.375 207 H HN 0.281 nan 8.280 nan 0.000 0.582 208 N N 0.477 119.187 118.700 0.017 0.000 2.725 208 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 208 N C -0.911 174.600 175.510 0.000 0.000 1.103 208 N CA 0.239 53.280 53.050 -0.015 0.000 0.707 208 N CB -1.701 36.792 38.487 0.010 0.000 1.043 208 N HN 0.362 nan 8.380 nan 0.000 0.553 209 I N 1.101 121.683 120.570 0.021 0.000 2.307 209 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 209 I C 0.507 176.666 176.117 0.070 0.000 1.021 209 I CA -0.725 60.606 61.300 0.052 0.000 1.224 209 I CB 0.892 38.951 38.000 0.097 0.000 1.376 209 I HN -0.022 nan 8.210 nan 0.000 0.470 210 R N 4.725 125.275 120.500 0.083 0.000 2.410 210 R HA 0.608 4.948 4.340 -0.000 0.000 0.288 210 R C -1.014 175.439 176.300 0.257 0.000 1.051 210 R CA -0.369 55.879 56.100 0.246 0.000 1.021 210 R CB 1.278 31.665 30.300 0.145 0.000 1.032 210 R HN 0.337 nan 8.270 nan 0.000 0.481 211 V N 3.702 123.815 119.914 0.332 0.000 2.482 211 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 211 V C -0.581 175.551 176.094 0.064 0.000 1.026 211 V CA -0.885 61.502 62.300 0.146 0.000 0.856 211 V CB 1.568 33.481 31.823 0.150 0.000 1.001 211 V HN 0.790 nan 8.190 nan 0.000 0.424 212 N N 1.786 120.558 118.700 0.120 0.000 2.732 212 N HA 0.610 5.350 4.740 -0.000 0.000 0.259 212 N C -0.987 174.632 175.510 0.182 0.000 1.402 212 N CA -0.575 52.538 53.050 0.105 0.000 0.829 212 N CB 2.549 41.084 38.487 0.080 0.000 1.495 212 N HN 0.719 nan 8.380 nan 0.000 0.511 213 S N -1.055 114.723 115.700 0.130 0.000 2.568 213 S HA 0.715 5.185 4.470 -0.000 0.000 0.302 213 S C -0.275 174.378 174.600 0.088 0.000 1.082 213 S CA -0.694 57.588 58.200 0.136 0.000 1.009 213 S CB 1.375 64.628 63.200 0.089 0.000 1.069 213 S HN 0.398 nan 8.310 nan 0.000 0.500 214 V N 0.057 120.021 119.914 0.083 0.000 2.483 214 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 214 V C -1.078 175.048 176.094 0.053 0.000 1.035 214 V CA -0.848 61.492 62.300 0.066 0.000 0.896 214 V CB 0.930 32.794 31.823 0.067 0.000 0.986 214 V HN 0.886 nan 8.190 nan 0.000 0.447 215 N N 5.035 123.757 118.700 0.036 0.000 2.804 215 N HA 0.462 5.202 4.740 -0.000 0.000 0.251 215 N C -2.992 172.529 175.510 0.018 0.000 1.250 215 N CA -1.089 51.970 53.050 0.015 0.000 0.820 215 N CB 1.734 40.215 38.487 -0.010 0.000 1.156 215 N HN 0.592 nan 8.380 nan 0.000 0.512 216 P HA 0.166 nan 4.420 nan 0.000 0.275 216 P C 0.542 177.848 177.300 0.010 0.000 1.228 216 P CA -0.046 63.068 63.100 0.024 0.000 0.786 216 P CB 1.115 32.834 31.700 0.031 0.000 0.927 217 G N 1.223 110.024 108.800 0.001 0.000 2.783 217 G HA2 0.426 4.386 3.960 -0.000 0.000 0.182 217 G HA3 0.426 4.386 3.960 -0.000 0.000 0.182 217 G C -0.370 174.490 174.900 -0.066 0.000 1.516 217 G CA -0.307 44.783 45.100 -0.017 0.000 1.079 217 G HN 0.635 nan 8.290 nan 0.000 0.573 218 A N -1.058 121.679 122.820 -0.138 0.000 2.548 218 A HA 0.476 4.796 4.320 -0.000 0.000 0.247 218 A C -0.128 177.400 177.584 -0.092 0.000 1.067 218 A CA 0.137 52.004 52.037 -0.284 0.000 0.757 218 A CB -0.162 18.526 19.000 -0.521 0.000 0.996 218 A HN 0.745 nan 8.150 nan 0.000 0.504 219 V N 2.509 122.323 119.914 -0.166 0.000 2.914 219 V HA 0.273 4.393 4.120 -0.000 0.000 0.314 219 V C 0.326 176.202 176.094 -0.364 0.000 1.084 219 V CA -1.009 61.210 62.300 -0.136 0.000 0.963 219 V CB 2.073 33.829 31.823 -0.112 0.000 1.025 219 V HN 0.900 nan 8.190 nan 0.000 0.432 220 N N 3.175 121.636 118.700 -0.398 0.000 2.819 220 N HA 0.204 4.944 4.740 -0.000 0.000 0.284 220 N C -0.212 175.073 175.510 -0.375 0.000 1.196 220 N CA 0.200 52.869 53.050 -0.635 0.000 1.114 220 N CB -0.216 38.009 38.487 -0.437 0.000 1.437 220 N HN 1.018 nan 8.380 nan 0.000 0.518 221 T N -3.118 111.215 114.554 -0.368 0.000 2.865 221 T HA 0.535 4.885 4.350 -0.000 0.000 0.294 221 T C 1.100 175.642 174.700 -0.263 0.000 1.119 221 T CA -0.167 61.779 62.100 -0.257 0.000 1.007 221 T CB 0.926 69.671 68.868 -0.205 0.000 1.225 221 T HN 0.094 nan 8.240 nan 0.000 0.515 222 E N 0.530 120.619 120.200 -0.185 0.000 2.153 222 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 222 E C 1.947 178.347 176.600 -0.333 0.000 0.988 222 E CA 1.651 57.959 56.400 -0.155 0.000 0.811 222 E CB -0.697 28.995 29.700 -0.014 0.000 0.746 222 E HN 0.801 nan 8.360 nan 0.000 0.466 223 M N -0.142 119.153 119.600 -0.509 0.000 2.117 223 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 223 M C 2.496 178.423 176.300 -0.622 0.000 1.065 223 M CA 2.076 56.772 55.300 -1.008 0.000 1.114 223 M CB -0.035 32.154 32.600 -0.684 0.000 1.361 223 M HN 0.389 nan 8.290 nan 0.000 0.408 224 A N -0.403 122.183 122.820 -0.389 0.000 2.081 224 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 224 A C 1.545 179.003 177.584 -0.210 0.000 1.158 224 A CA 0.562 52.426 52.037 -0.289 0.000 0.724 224 A CB -0.207 18.618 19.000 -0.292 0.000 0.826 224 A HN 0.583 nan 8.150 nan 0.000 0.463 225 L N 0.393 121.484 121.223 -0.221 0.000 2.959 225 L HA 0.159 4.499 4.340 -0.000 0.000 0.259 225 L C 0.027 176.873 176.870 -0.040 0.000 1.185 225 L CA -0.425 54.348 54.840 -0.113 0.000 0.998 225 L CB -0.384 41.503 42.059 -0.287 0.000 1.337 225 L HN 0.474 nan 8.230 nan 0.000 0.555 226 N N -0.622 118.043 118.700 -0.058 0.000 2.482 226 N HA -0.088 4.652 4.740 -0.000 0.000 0.260 226 N C 0.935 176.468 175.510 0.039 0.000 1.236 226 N CA -0.210 52.839 53.050 -0.002 0.000 0.938 226 N CB 0.737 39.243 38.487 0.032 0.000 1.128 226 N HN 0.164 nan 8.380 nan 0.000 0.448 227 E N 0.635 120.859 120.200 0.041 0.000 2.110 227 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 227 E C 1.964 178.584 176.600 0.033 0.000 0.988 227 E CA 1.753 58.177 56.400 0.040 0.000 0.804 227 E CB -0.218 29.499 29.700 0.029 0.000 0.745 227 E HN 0.704 nan 8.360 nan 0.000 0.458 228 K N 1.081 121.498 120.400 0.029 0.000 2.026 228 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 228 K C 2.044 178.636 176.600 -0.014 0.000 1.048 228 K CA 1.481 57.774 56.287 0.011 0.000 0.929 228 K CB -1.246 31.266 32.500 0.019 0.000 0.713 228 K HN 0.207 nan 8.250 nan 0.000 0.439 229 L N 0.677 121.895 121.223 -0.008 0.000 2.017 229 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 229 L C 2.521 179.390 176.870 -0.002 0.000 1.073 229 L CA 1.564 56.373 54.840 -0.051 0.000 0.745 229 L CB -0.326 41.736 42.059 0.004 0.000 0.894 229 L HN 0.439 nan 8.230 nan 0.000 0.432 230 L N -0.670 120.632 121.223 0.131 0.000 2.043 230 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 230 L C 2.606 179.533 176.870 0.096 0.000 1.075 230 L CA 1.687 56.642 54.840 0.191 0.000 0.752 230 L CB -0.719 41.424 42.059 0.141 0.000 0.891 230 L HN 0.311 nan 8.230 nan 0.000 0.432 231 K N -0.491 119.925 120.400 0.026 0.000 2.147 231 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 231 K C 2.124 178.715 176.600 -0.015 0.000 1.049 231 K CA 1.404 57.693 56.287 0.003 0.000 0.936 231 K CB -0.142 32.353 32.500 -0.009 0.000 0.722 231 K HN 0.298 nan 8.250 nan 0.000 0.446 232 M N -0.001 119.541 119.600 -0.098 0.000 2.086 232 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 232 M C 1.379 177.615 176.300 -0.107 0.000 1.067 232 M CA 1.778 56.974 55.300 -0.173 0.000 1.116 232 M CB 0.003 32.381 32.600 -0.370 0.000 1.348 232 M HN 0.012 nan 8.290 nan 0.000 0.407 233 F N 0.253 120.228 119.950 0.042 0.000 2.407 233 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 233 F C 0.871 176.700 175.800 0.048 0.000 1.097 233 F CA 0.780 58.797 58.000 0.028 0.000 1.422 233 F CB -0.132 38.856 39.000 -0.020 0.000 1.067 233 F HN 0.072 nan 8.300 nan 0.000 0.539 234 L N 1.417 122.768 121.223 0.213 0.000 2.732 234 L HA 0.248 4.588 4.340 -0.000 0.000 0.246 234 L C -1.606 175.346 176.870 0.136 0.000 1.407 234 L CA -1.091 53.861 54.840 0.186 0.000 0.861 234 L CB 0.853 42.911 42.059 -0.001 0.000 1.161 234 L HN -0.212 nan 8.230 nan 0.000 0.510 235 P HA -0.180 nan 4.420 nan 0.000 0.222 235 P C 1.125 178.524 177.300 0.164 0.000 1.147 235 P CA 1.289 64.478 63.100 0.149 0.000 0.790 235 P CB -0.096 31.675 31.700 0.119 0.000 0.780 236 H N -1.170 117.909 119.070 0.014 0.000 2.529 236 H HA 0.139 4.695 4.556 -0.000 0.000 0.277 236 H C 0.622 175.956 175.328 0.010 0.000 0.999 236 H CA -0.008 56.047 56.048 0.011 0.000 1.256 236 H CB -1.021 28.746 29.762 0.009 0.000 1.402 236 H HN 0.154 nan 8.280 nan 0.000 0.566 237 L N 1.665 122.693 121.223 -0.324 0.000 2.265 237 L HA 0.256 4.596 4.340 -0.000 0.000 0.289 237 L C 1.639 178.448 176.870 -0.102 0.000 1.033 237 L CA 0.152 54.842 54.840 -0.249 0.000 0.814 237 L CB 1.546 43.411 42.059 -0.324 0.000 1.203 237 L HN 0.351 nan 8.230 nan 0.000 0.423 238 E N 3.485 123.649 120.200 -0.060 0.000 2.033 238 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 238 E C 0.605 177.190 176.600 -0.026 0.000 1.011 238 E CA 1.615 57.997 56.400 -0.030 0.000 0.815 238 E CB -0.203 29.486 29.700 -0.019 0.000 0.755 238 E HN 0.701 nan 8.360 nan 0.000 0.451 239 N N 0.974 119.657 118.700 -0.029 0.000 2.746 239 N HA 0.259 4.999 4.740 -0.000 0.000 0.250 239 N C -2.913 172.586 175.510 -0.018 0.000 1.146 239 N CA -1.097 51.944 53.050 -0.016 0.000 0.828 239 N CB 1.888 40.370 38.487 -0.008 0.000 1.158 239 N HN 0.260 nan 8.380 nan 0.000 0.519 240 P HA 0.078 nan 4.420 nan 0.000 0.271 240 P C 0.354 177.664 177.300 0.017 0.000 1.216 240 P CA -0.006 63.087 63.100 -0.013 0.000 0.771 240 P CB 0.876 32.570 31.700 -0.010 0.000 0.864 241 T N 0.128 114.698 114.554 0.026 0.000 2.884 241 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 241 T C 1.435 176.188 174.700 0.088 0.000 0.976 241 T CA -0.763 61.365 62.100 0.047 0.000 0.956 241 T CB 0.985 69.877 68.868 0.040 0.000 1.113 241 T HN 0.100 nan 8.240 nan 0.000 0.554 242 R N 0.473 121.036 120.500 0.106 0.000 2.105 242 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 242 R C 2.917 179.368 176.300 0.251 0.000 1.135 242 R CA 1.965 58.176 56.100 0.185 0.000 0.967 242 R CB -1.513 28.884 30.300 0.162 0.000 0.861 242 R HN 0.982 nan 8.270 nan 0.000 0.442 243 E N 1.509 121.799 120.200 0.150 0.000 2.077 243 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 243 E C 1.618 178.267 176.600 0.082 0.000 0.989 243 E CA 1.684 58.147 56.400 0.104 0.000 0.800 243 E CB -0.444 29.291 29.700 0.058 0.000 0.746 243 E HN 0.345 nan 8.360 nan 0.000 0.452 244 D N -0.245 120.198 120.400 0.071 0.000 2.149 244 D HA 0.042 4.682 4.640 -0.000 0.000 0.201 244 D C 2.300 178.625 176.300 0.043 0.000 0.972 244 D CA 1.476 55.495 54.000 0.031 0.000 0.835 244 D CB -0.394 40.408 40.800 0.004 0.000 0.966 244 D HN 0.470 nan 8.370 nan 0.000 0.476 245 A N 1.305 124.209 122.820 0.140 0.000 1.883 245 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 245 A C 2.343 180.135 177.584 0.347 0.000 1.186 245 A CA 2.389 54.583 52.037 0.262 0.000 0.624 245 A CB -0.763 18.522 19.000 0.474 0.000 0.822 245 A HN 0.239 nan 8.150 nan 0.000 0.444 246 A N -0.897 122.092 122.820 0.282 0.000 1.933 246 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 246 A C 2.160 179.684 177.584 -0.101 0.000 1.175 246 A CA 2.442 54.416 52.037 -0.106 0.000 0.628 246 A CB -1.056 17.819 19.000 -0.209 0.000 0.814 246 A HN 0.778 nan 8.150 nan 0.000 0.444 247 E N -0.457 119.715 120.200 -0.047 0.000 2.150 247 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 247 E C 1.941 178.490 176.600 -0.085 0.000 0.985 247 E CA 1.406 57.770 56.400 -0.061 0.000 0.814 247 E CB -0.772 28.907 29.700 -0.035 0.000 0.752 247 E HN 0.604 nan 8.360 nan 0.000 0.466 248 L N -0.819 120.321 121.223 -0.139 0.000 1.988 248 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 248 L C 2.263 178.984 176.870 -0.250 0.000 1.071 248 L CA 2.014 56.692 54.840 -0.270 0.000 0.744 248 L CB -0.622 41.122 42.059 -0.524 0.000 0.893 248 L HN 0.297 nan 8.230 nan 0.000 0.433 249 F N -0.322 119.614 119.950 -0.024 0.000 2.407 249 F HA -0.035 4.492 4.527 0.000 0.000 0.299 249 F C 2.619 178.372 175.800 -0.078 0.000 1.097 249 F CA 1.050 59.032 58.000 -0.031 0.000 1.422 249 F CB -1.161 37.901 39.000 0.104 0.000 1.067 249 F HN 0.059 nan 8.300 nan 0.000 0.539 250 S N -0.481 115.230 115.700 0.019 0.000 2.419 250 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 250 S C 1.850 176.432 174.600 -0.030 0.000 1.016 250 S CA 0.984 59.149 58.200 -0.058 0.000 0.974 250 S CB -0.336 62.798 63.200 -0.110 0.000 0.786 250 S HN 0.507 nan 8.310 nan 0.000 0.492 251 Q N 0.005 119.791 119.800 -0.022 0.000 2.435 251 Q HA 0.171 4.511 4.340 -0.000 0.000 0.207 251 Q C 1.619 177.618 176.000 -0.002 0.000 0.956 251 Q CA 0.529 56.319 55.803 -0.022 0.000 0.917 251 Q CB -0.046 28.671 28.738 -0.035 0.000 0.997 251 Q HN 0.493 nan 8.270 nan 0.000 0.497 252 L N 0.016 121.256 121.223 0.028 0.000 2.298 252 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 252 L C 1.182 178.070 176.870 0.031 0.000 1.084 252 L CA 0.286 55.152 54.840 0.043 0.000 0.816 252 L CB 0.057 42.177 42.059 0.101 0.000 0.967 252 L HN 0.154 nan 8.230 nan 0.000 0.460 253 T N -2.392 112.175 114.554 0.022 0.000 2.909 253 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 253 T C 0.990 175.684 174.700 -0.009 0.000 1.005 253 T CA -0.541 61.561 62.100 0.004 0.000 1.084 253 T CB 1.915 70.778 68.868 -0.008 0.000 0.975 253 T HN -0.008 nan 8.240 nan 0.000 0.509 254 L N 0.748 121.965 121.223 -0.010 0.000 2.249 254 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 254 L C 1.038 177.895 176.870 -0.021 0.000 1.090 254 L CA 0.217 55.049 54.840 -0.014 0.000 0.802 254 L CB -0.232 41.821 42.059 -0.010 0.000 0.947 254 L HN 0.524 nan 8.230 nan 0.000 0.453 255 L N 1.391 122.600 121.223 -0.024 0.000 2.464 255 L HA 0.135 4.475 4.340 -0.000 0.000 0.264 255 L C -1.762 175.082 176.870 -0.044 0.000 1.199 255 L CA -1.457 53.365 54.840 -0.031 0.000 0.818 255 L CB 0.015 42.057 42.059 -0.029 0.000 1.102 255 L HN -0.117 nan 8.230 nan 0.000 0.473 256 P HA 0.209 nan 4.420 nan 0.000 0.219 256 P C -0.874 176.371 177.300 -0.091 0.000 1.832 256 P CA 0.169 63.230 63.100 -0.064 0.000 1.014 256 P CB -0.428 31.241 31.700 -0.052 0.000 1.939 257 I N -1.909 118.592 120.570 -0.114 0.000 2.969 257 I HA 0.570 4.740 4.170 -0.000 0.000 0.307 257 I C -2.094 173.861 176.117 -0.270 0.000 1.149 257 I CA -3.194 57.998 61.300 -0.179 0.000 1.008 257 I CB 2.852 40.775 38.000 -0.128 0.000 1.232 257 I HN -0.336 nan 8.210 nan 0.000 0.435 258 P HA 0.089 nan 4.420 nan 0.000 0.221 258 P C -0.834 176.144 177.300 -0.536 0.000 1.155 258 P CA 1.276 63.897 63.100 -0.798 0.000 0.812 258 P CB 0.055 30.765 31.700 -1.650 0.000 0.801 259 W N -1.440 119.857 121.300 -0.005 0.000 2.982 259 W HA 0.447 5.107 4.660 -0.000 0.000 0.344 259 W C -1.134 175.357 176.519 -0.046 0.000 1.215 259 W CA -1.403 55.907 57.345 -0.059 0.000 1.182 259 W CB -0.082 29.312 29.460 -0.109 0.000 1.437 259 W HN -0.178 nan 8.180 nan 0.000 0.570 260 V N -0.670 119.392 119.914 0.247 0.000 3.036 260 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 260 V C 0.128 176.330 176.094 0.180 0.000 1.070 260 V CA -0.636 61.759 62.300 0.159 0.000 1.056 260 V CB 1.259 33.129 31.823 0.077 0.000 1.084 260 V HN 0.556 nan 8.190 nan 0.000 0.471 261 E N 3.123 123.396 120.200 0.121 0.000 2.319 261 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 261 E C -1.840 174.771 176.600 0.019 0.000 1.050 261 E CA -2.208 54.232 56.400 0.068 0.000 0.878 261 E CB 1.350 31.089 29.700 0.066 0.000 1.066 261 E HN 0.585 nan 8.360 nan 0.000 0.406 262 P HA -0.151 nan 4.420 nan 0.000 0.219 262 P C 0.659 177.951 177.300 -0.013 0.000 1.146 262 P CA 1.170 64.244 63.100 -0.042 0.000 0.808 262 P CB 0.466 32.107 31.700 -0.099 0.000 0.779 263 E N 0.128 120.328 120.200 -0.000 0.000 2.130 263 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 263 E C 1.846 178.473 176.600 0.045 0.000 0.998 263 E CA 1.277 57.691 56.400 0.023 0.000 0.806 263 E CB -0.752 28.960 29.700 0.020 0.000 0.738 263 E HN 0.360 nan 8.360 nan 0.000 0.459 264 D N -0.373 120.052 120.400 0.042 0.000 2.144 264 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 264 D C 1.932 178.270 176.300 0.064 0.000 0.978 264 D CA 0.976 55.003 54.000 0.044 0.000 0.833 264 D CB 0.084 40.907 40.800 0.038 0.000 0.961 264 D HN 0.091 nan 8.370 nan 0.000 0.470 265 V N 1.136 121.099 119.914 0.082 0.000 2.358 265 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 265 V C 2.515 178.716 176.094 0.177 0.000 1.047 265 V CA 1.385 63.761 62.300 0.126 0.000 1.035 265 V CB -0.454 31.463 31.823 0.156 0.000 0.658 265 V HN 0.101 nan 8.190 nan 0.000 0.452 266 S N 0.677 116.502 115.700 0.207 0.000 2.402 266 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 266 S C 1.861 176.548 174.600 0.146 0.000 1.021 266 S CA 1.214 59.571 58.200 0.263 0.000 0.974 266 S CB -0.418 62.929 63.200 0.245 0.000 0.800 266 S HN 0.609 nan 8.310 nan 0.000 0.484 267 N N 2.162 120.927 118.700 0.109 0.000 2.188 267 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 267 N C 1.777 177.363 175.510 0.127 0.000 1.018 267 N CA 1.217 54.324 53.050 0.095 0.000 0.858 267 N CB -0.615 37.905 38.487 0.056 0.000 0.989 267 N HN 0.429 nan 8.380 nan 0.000 0.426 268 A N 0.708 123.598 122.820 0.116 0.000 1.898 268 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 268 A C 2.480 180.172 177.584 0.179 0.000 1.181 268 A CA 1.203 53.333 52.037 0.155 0.000 0.620 268 A CB -0.804 18.262 19.000 0.110 0.000 0.819 268 A HN 0.080 nan 8.150 nan 0.000 0.442 269 V N 0.037 120.008 119.914 0.095 0.000 2.255 269 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 269 V C 3.077 179.198 176.094 0.045 0.000 1.051 269 V CA 2.171 64.483 62.300 0.020 0.000 1.018 269 V CB -1.332 30.424 31.823 -0.111 0.000 0.641 269 V HN 0.620 nan 8.190 nan 0.000 0.445 270 A N -1.219 121.649 122.820 0.080 0.000 1.933 270 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 270 A C 1.952 179.606 177.584 0.118 0.000 1.175 270 A CA 2.036 54.120 52.037 0.079 0.000 0.628 270 A CB -0.879 18.174 19.000 0.089 0.000 0.814 270 A HN 0.743 nan 8.150 nan 0.000 0.444 271 W N 0.556 121.852 121.300 -0.006 0.000 2.379 271 W HA -0.094 4.566 4.660 0.000 0.000 0.307 271 W C 1.751 178.265 176.519 -0.009 0.000 1.200 271 W CA 1.649 58.990 57.345 -0.007 0.000 1.297 271 W CB -0.449 29.010 29.460 -0.001 0.000 1.140 271 W HN 0.237 nan 8.180 nan 0.000 0.507 272 L N 0.730 121.952 121.223 -0.001 0.000 2.129 272 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 272 L C 2.520 179.256 176.870 -0.224 0.000 1.087 272 L CA 1.484 56.212 54.840 -0.186 0.000 0.757 272 L CB -1.144 40.916 42.059 0.001 0.000 0.896 272 L HN 0.129 nan 8.230 nan 0.000 0.434 273 A N -0.796 121.940 122.820 -0.140 0.000 2.167 273 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 273 A C 1.360 178.851 177.584 -0.155 0.000 1.151 273 A CA 0.749 52.714 52.037 -0.119 0.000 0.735 273 A CB -0.341 18.619 19.000 -0.067 0.000 0.802 273 A HN 0.463 nan 8.150 nan 0.000 0.467 274 S N -0.968 114.591 115.700 -0.235 0.000 2.687 274 S HA 0.311 4.781 4.470 -0.000 0.000 0.283 274 S C 0.203 174.634 174.600 -0.281 0.000 1.170 274 S CA -0.279 57.790 58.200 -0.217 0.000 1.008 274 S CB 0.939 64.027 63.200 -0.187 0.000 1.026 274 S HN 0.196 nan 8.310 nan 0.000 0.541 275 D N 0.711 120.986 120.400 -0.208 0.000 2.263 275 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 275 D C 1.572 177.710 176.300 -0.270 0.000 0.971 275 D CA 0.854 54.722 54.000 -0.221 0.000 0.867 275 D CB -0.099 40.610 40.800 -0.153 0.000 0.929 275 D HN 0.619 nan 8.370 nan 0.000 0.492 276 E N 0.127 120.164 120.200 -0.272 0.000 2.265 276 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 276 E C 1.202 177.541 176.600 -0.435 0.000 0.996 276 E CA 0.585 56.849 56.400 -0.227 0.000 0.832 276 E CB 0.106 29.791 29.700 -0.024 0.000 0.756 276 E HN 0.206 nan 8.360 nan 0.000 0.491 277 A N 1.159 123.540 122.820 -0.732 0.000 2.594 277 A HA 0.099 4.419 4.320 -0.000 0.000 0.287 277 A C 1.685 179.008 177.584 -0.435 0.000 1.227 277 A CA -0.312 51.211 52.037 -0.857 0.000 0.952 277 A CB -0.177 17.949 19.000 -1.456 0.000 1.161 277 A HN 0.152 nan 8.150 nan 0.000 0.524 278 R N -1.264 118.998 120.500 -0.396 0.000 2.159 278 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 278 R C 0.292 176.506 176.300 -0.144 0.000 1.131 278 R CA 1.722 57.619 56.100 -0.337 0.000 0.982 278 R CB -0.493 29.507 30.300 -0.500 0.000 0.868 278 R HN 0.404 nan 8.270 nan 0.000 0.453 279 Y N 0.908 121.156 120.300 -0.086 0.000 2.555 279 Y HA 0.362 4.912 4.550 -0.000 0.000 0.259 279 Y C 0.183 176.085 175.900 0.003 0.000 1.179 279 Y CA -1.878 56.197 58.100 -0.043 0.000 1.230 279 Y CB 0.382 38.827 38.460 -0.025 0.000 1.146 279 Y HN -0.069 nan 8.280 nan 0.000 0.526 280 I N 1.284 121.915 120.570 0.102 0.000 2.452 280 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 280 I C -0.193 176.031 176.117 0.177 0.000 1.079 280 I CA -0.030 61.337 61.300 0.112 0.000 1.387 280 I CB -0.452 37.576 38.000 0.047 0.000 1.404 280 I HN 0.208 nan 8.210 nan 0.000 0.522 281 H N 3.682 122.786 119.070 0.057 0.000 3.099 281 H HA 0.502 5.058 4.556 0.000 0.000 0.342 281 H C 0.448 175.806 175.328 0.050 0.000 1.054 281 H CA 0.221 56.299 56.048 0.051 0.000 1.328 281 H CB 1.469 31.258 29.762 0.045 0.000 1.876 281 H HN 0.730 nan 8.280 nan 0.000 0.495 282 G N 2.430 111.061 108.800 -0.282 0.000 2.136 282 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.242 282 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.242 282 G C 0.208 175.072 174.900 -0.060 0.000 0.989 282 G CA 0.234 45.210 45.100 -0.207 0.000 0.682 282 G HN 0.989 nan 8.290 nan 0.000 0.522 283 A N -0.389 122.428 122.820 -0.005 0.000 2.304 283 A HA 0.956 5.276 4.320 -0.000 0.000 0.301 283 A C 0.466 178.068 177.584 0.031 0.000 1.132 283 A CA 0.515 52.570 52.037 0.030 0.000 0.819 283 A CB 1.374 20.419 19.000 0.074 0.000 1.094 283 A HN 2.044 nan 8.150 nan 0.000 0.492 284 A N 2.507 125.341 122.820 0.023 0.000 2.293 284 A HA 0.623 4.943 4.320 -0.000 0.000 0.312 284 A C -0.540 177.061 177.584 0.028 0.000 1.309 284 A CA -0.302 51.746 52.037 0.018 0.000 0.839 284 A CB 0.019 19.009 19.000 -0.016 0.000 1.155 284 A HN 0.689 nan 8.150 nan 0.000 0.501 285 I N 4.979 125.577 120.570 0.048 0.000 2.312 285 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 285 I C -2.093 174.044 176.117 0.033 0.000 1.008 285 I CA -2.162 59.168 61.300 0.050 0.000 1.226 285 I CB 1.924 39.975 38.000 0.084 0.000 1.371 285 I HN 0.423 nan 8.210 nan 0.000 0.468 286 P HA 0.093 nan 4.420 nan 0.000 0.276 286 P C -0.561 176.748 177.300 0.014 0.000 1.230 286 P CA -0.118 62.990 63.100 0.012 0.000 0.776 286 P CB 1.257 32.959 31.700 0.005 0.000 0.888 287 V N 3.932 123.858 119.914 0.019 0.000 2.276 287 V HA 0.237 4.357 4.120 -0.000 0.000 0.268 287 V C 0.293 176.398 176.094 0.018 0.000 1.032 287 V CA -0.047 62.265 62.300 0.019 0.000 0.810 287 V CB 0.588 32.431 31.823 0.033 0.000 1.060 287 V HN 0.728 nan 8.190 nan 0.000 0.446 288 D N 1.992 122.399 120.400 0.012 0.000 2.619 288 D HA 0.093 4.733 4.640 -0.000 0.000 0.300 288 D C 1.150 177.456 176.300 0.009 0.000 1.502 288 D CA 0.390 54.397 54.000 0.012 0.000 0.865 288 D CB 0.021 40.826 40.800 0.009 0.000 1.343 288 D HN 0.701 nan 8.370 nan 0.000 0.447 289 G N 0.699 109.501 108.800 0.004 0.000 2.321 289 G HA2 0.024 3.983 3.960 -0.000 0.000 0.287 289 G HA3 0.024 3.983 3.960 -0.000 0.000 0.287 289 G C 1.290 176.188 174.900 -0.004 0.000 1.018 289 G CA 1.042 46.140 45.100 -0.004 0.000 0.855 289 G HN 1.527 nan 8.290 nan 0.000 0.507 290 G N -1.793 107.006 108.800 -0.002 0.000 2.157 290 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.239 290 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.239 290 G C 1.009 175.912 174.900 0.005 0.000 0.982 290 G CA 1.224 46.323 45.100 -0.001 0.000 0.650 290 G HN 0.839 nan 8.290 nan 0.000 0.527 291 Q N -0.446 119.360 119.800 0.009 0.000 2.077 291 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 291 Q C 2.653 178.663 176.000 0.017 0.000 0.989 291 Q CA 1.709 57.522 55.803 0.017 0.000 0.853 291 Q CB -0.157 28.595 28.738 0.022 0.000 0.907 291 Q HN 0.691 nan 8.270 nan 0.000 0.418 292 L N -0.565 120.666 121.223 0.013 0.000 2.291 292 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 292 L C 2.025 178.902 176.870 0.012 0.000 1.120 292 L CA 0.500 55.348 54.840 0.013 0.000 0.799 292 L CB -0.200 41.864 42.059 0.008 0.000 0.925 292 L HN 0.151 nan 8.230 nan 0.000 0.446 293 A N -0.447 122.378 122.820 0.008 0.000 2.238 293 A HA 0.014 4.334 4.320 -0.000 0.000 0.210 293 A C 1.249 178.837 177.584 0.007 0.000 1.179 293 A CA -0.234 51.807 52.037 0.006 0.000 0.827 293 A CB -0.198 18.804 19.000 0.003 0.000 0.856 293 A HN 0.232 nan 8.150 nan 0.000 0.488 294 R N 0.634 121.139 120.500 0.008 0.000 2.570 294 R HA 0.383 4.723 4.340 -0.000 0.000 0.277 294 R C 0.512 176.817 176.300 0.009 0.000 1.039 294 R CA 0.350 56.454 56.100 0.007 0.000 1.065 294 R CB 0.362 30.668 30.300 0.009 0.000 0.964 294 R HN 0.322 nan 8.270 nan 0.000 0.428 295 A N 0.000 122.824 122.820 0.006 0.000 2.254 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 295 A CA 0.000 52.041 52.037 0.007 0.000 0.836 295 A CB 0.000 19.002 19.000 0.004 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486