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_B DATA FIRST_RESID 20 DATA SEQUENCE NRLQGKVAFI TGAARGQGRT HAVRLAQDGA DIVAIDLCRQ XXNLDYAQGS DATA SEQUENCE PEELKETVRL VEEQGRRIIA RQADVRDLAS LQAVVDEALA EFGHIDILVS DATA SEQUENCE NVGISNQGEV VSLTDQQWSD ILQTNLIGAW HACRAVLPSM IERGQGGSVI DATA SEQUENCE FVSSTVGLRG APGQSHYAAS KHGVQGLMLS LANEVGRHNI RVNSVNPGAV DATA SEQUENCE NTEMALNEKL LKMFLPHLXX XTREDAAELF 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 -0.006 0.000 1.280 20 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 20 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 21 R N 0.176 120.673 120.500 -0.004 0.000 2.148 21 R HA 0.178 4.518 4.340 0.000 0.000 0.223 21 R C 0.682 176.965 176.300 -0.028 0.000 1.088 21 R CA 0.810 56.902 56.100 -0.013 0.000 0.985 21 R CB 0.121 30.420 30.300 -0.002 0.000 0.880 21 R HN 0.428 nan 8.270 nan 0.000 0.451 22 L N 1.553 122.762 121.223 -0.024 0.000 3.017 22 L HA 0.181 4.521 4.340 0.000 0.000 0.255 22 L C 0.758 177.610 176.870 -0.030 0.000 1.247 22 L CA -0.348 54.472 54.840 -0.032 0.000 1.038 22 L CB 0.118 42.158 42.059 -0.032 0.000 1.380 22 L HN 0.053 nan 8.230 nan 0.000 0.548 23 Q N 0.561 120.346 119.800 -0.024 0.000 2.300 23 Q HA 0.402 4.742 4.340 0.000 0.000 0.280 23 Q C 1.321 177.311 176.000 -0.016 0.000 1.033 23 Q CA 0.601 56.392 55.803 -0.020 0.000 0.903 23 Q CB 0.252 28.981 28.738 -0.015 0.000 1.195 23 Q HN 0.623 nan 8.270 nan 0.000 0.386 24 G N 1.160 109.953 108.800 -0.011 0.000 2.195 24 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 24 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 24 G C 0.411 175.348 174.900 0.061 0.000 0.984 24 G CA 0.400 45.511 45.100 0.019 0.000 0.633 24 G HN 0.784 nan 8.290 nan 0.000 0.525 25 K N -0.157 120.248 120.400 0.008 0.000 2.098 25 K HA 0.660 4.980 4.320 0.000 0.000 0.257 25 K C -0.218 176.326 176.600 -0.093 0.000 0.999 25 K CA -0.578 55.717 56.287 0.013 0.000 0.924 25 K CB 2.255 34.746 32.500 -0.015 0.000 1.028 25 K HN 0.036 nan 8.250 nan 0.000 0.466 26 V N 1.726 121.568 119.914 -0.120 0.000 2.444 26 V HA 0.463 4.583 4.120 0.000 0.000 0.294 26 V C -0.803 175.223 176.094 -0.113 0.000 1.022 26 V CA -0.857 61.282 62.300 -0.267 0.000 0.850 26 V CB 1.443 32.995 31.823 -0.452 0.000 0.992 26 V HN 0.877 nan 8.190 nan 0.000 0.426 27 A N 5.075 127.835 122.820 -0.099 0.000 2.271 27 A HA 0.777 5.097 4.320 0.000 0.000 0.317 27 A C -1.051 176.557 177.584 0.039 0.000 1.245 27 A CA -0.387 51.639 52.037 -0.018 0.000 0.857 27 A CB 0.570 19.549 19.000 -0.036 0.000 1.175 27 A HN 0.730 nan 8.150 nan 0.000 0.512 28 F N 3.716 123.633 119.950 -0.056 0.000 2.405 28 F HA 0.661 5.188 4.527 0.000 0.000 0.355 28 F C -0.482 175.301 175.800 -0.029 0.000 1.121 28 F CA -0.707 57.274 58.000 -0.031 0.000 1.112 28 F CB 0.610 39.591 39.000 -0.032 0.000 1.126 28 F HN 0.421 nan 8.300 nan 0.000 0.481 29 I N 5.695 126.110 120.570 -0.258 0.000 2.418 29 I HA 0.269 4.439 4.170 0.000 0.000 0.287 29 I C -0.176 175.836 176.117 -0.174 0.000 1.008 29 I CA -0.733 60.506 61.300 -0.102 0.000 1.104 29 I CB 2.129 40.103 38.000 -0.044 0.000 1.264 29 I HN 0.589 nan 8.210 nan 0.000 0.438 30 T N 1.168 115.720 114.554 -0.004 0.000 2.918 30 T HA 0.528 4.879 4.350 0.000 0.000 0.283 30 T C 0.996 175.718 174.700 0.037 0.000 1.001 30 T CA 0.031 62.144 62.100 0.021 0.000 1.041 30 T CB 1.601 70.547 68.868 0.129 0.000 1.028 30 T HN 1.066 nan 8.240 nan 0.000 0.511 31 G N 0.495 109.311 108.800 0.026 0.000 2.305 31 G HA2 -0.070 3.890 3.960 0.000 0.000 0.287 31 G HA3 -0.070 3.890 3.960 0.000 0.000 0.287 31 G C 0.766 175.664 174.900 -0.003 0.000 1.036 31 G CA 0.118 45.233 45.100 0.025 0.000 0.887 31 G HN 1.523 nan 8.290 nan 0.000 0.505 32 A N -0.937 121.865 122.820 -0.029 0.000 2.238 32 A HA 0.643 4.963 4.320 0.000 0.000 0.208 32 A C 2.485 180.043 177.584 -0.043 0.000 1.177 32 A CA 1.411 53.423 52.037 -0.043 0.000 0.804 32 A CB -0.232 18.728 19.000 -0.066 0.000 0.823 32 A HN 1.730 nan 8.150 nan 0.000 0.482 33 A N 0.597 123.397 122.820 -0.033 0.000 1.898 33 A HA 0.128 4.449 4.320 0.000 0.000 0.216 33 A C 1.401 178.965 177.584 -0.032 0.000 1.181 33 A CA 1.405 53.425 52.037 -0.029 0.000 0.620 33 A CB -0.108 18.881 19.000 -0.018 0.000 0.819 33 A HN 0.753 nan 8.150 nan 0.000 0.442 34 R N -5.121 115.357 120.500 -0.036 0.000 2.781 34 R HA 0.552 4.892 4.340 0.000 0.000 0.268 34 R C 0.709 176.968 176.300 -0.069 0.000 1.047 34 R CA -0.405 55.668 56.100 -0.046 0.000 0.925 34 R CB -0.220 30.062 30.300 -0.029 0.000 1.246 34 R HN 1.178 nan 8.270 nan 0.000 0.456 35 G N 0.668 109.419 108.800 -0.083 0.000 2.574 35 G HA2 -0.395 3.565 3.960 0.000 0.000 0.286 35 G HA3 -0.395 3.565 3.960 0.000 0.000 0.286 35 G C 0.576 175.374 174.900 -0.170 0.000 1.212 35 G CA 0.707 45.739 45.100 -0.114 0.000 0.979 35 G HN 0.710 nan 8.290 nan 0.000 0.557 36 Q N 0.385 120.064 119.800 -0.202 0.000 2.084 36 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 36 Q C 3.000 178.620 176.000 -0.633 0.000 0.978 36 Q CA 1.901 57.483 55.803 -0.368 0.000 0.844 36 Q CB -0.634 27.966 28.738 -0.230 0.000 0.898 36 Q HN 0.843 nan 8.270 nan 0.000 0.426 37 G N 1.187 109.801 108.800 -0.309 0.000 2.440 37 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 37 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 37 G C 1.381 176.189 174.900 -0.153 0.000 1.154 37 G CA 0.960 45.959 45.100 -0.167 0.000 0.767 37 G HN 0.252 nan 8.290 nan 0.000 0.552 38 R N 0.403 120.817 120.500 -0.145 0.000 2.075 38 R HA -0.088 4.252 4.340 0.000 0.000 0.232 38 R C 2.862 179.103 176.300 -0.098 0.000 1.126 38 R CA 2.107 58.150 56.100 -0.095 0.000 0.963 38 R CB -0.734 29.521 30.300 -0.076 0.000 0.858 38 R HN 0.451 nan 8.270 nan 0.000 0.435 39 T N -1.110 113.349 114.554 -0.159 0.000 2.788 39 T HA -0.153 4.197 4.350 0.000 0.000 0.268 39 T C 1.633 176.310 174.700 -0.037 0.000 1.044 39 T CA 1.313 63.347 62.100 -0.110 0.000 1.139 39 T CB -0.532 68.265 68.868 -0.118 0.000 0.867 39 T HN 0.353 nan 8.240 nan 0.000 0.454 40 H N 2.064 121.127 119.070 -0.012 0.000 2.321 40 H HA 0.204 4.760 4.556 0.000 0.000 0.300 40 H C 2.843 178.160 175.328 -0.018 0.000 1.087 40 H CA 1.355 57.398 56.048 -0.010 0.000 1.319 40 H CB -1.182 28.574 29.762 -0.010 0.000 1.379 40 H HN 0.583 nan 8.280 nan 0.000 0.501 41 A N 0.873 123.747 122.820 0.090 0.000 1.865 41 A HA -0.146 4.174 4.320 0.000 0.000 0.217 41 A C 2.890 180.483 177.584 0.015 0.000 1.191 41 A CA 2.159 54.213 52.037 0.029 0.000 0.623 41 A CB -0.994 18.002 19.000 -0.006 0.000 0.826 41 A HN 0.229 nan 8.150 nan 0.000 0.444 42 V N 0.054 119.973 119.914 0.008 0.000 2.343 42 V HA -0.241 3.879 4.120 0.000 0.000 0.247 42 V C 2.679 178.781 176.094 0.014 0.000 1.051 42 V CA 2.400 64.702 62.300 0.003 0.000 1.036 42 V CB -0.869 30.951 31.823 -0.005 0.000 0.654 42 V HN 0.652 nan 8.190 nan 0.000 0.451 43 R N 0.348 120.866 120.500 0.031 0.000 2.096 43 R HA -0.071 4.269 4.340 0.000 0.000 0.235 43 R C 2.014 178.333 176.300 0.032 0.000 1.127 43 R CA 1.697 57.820 56.100 0.040 0.000 0.968 43 R CB -0.603 29.737 30.300 0.067 0.000 0.861 43 R HN 0.489 nan 8.270 nan 0.000 0.440 44 L N -0.495 120.746 121.223 0.029 0.000 2.095 44 L HA 0.057 4.397 4.340 0.000 0.000 0.204 44 L C 2.455 179.320 176.870 -0.009 0.000 1.080 44 L CA 1.078 55.922 54.840 0.008 0.000 0.759 44 L CB -0.765 41.293 42.059 -0.002 0.000 0.914 44 L HN 0.316 nan 8.230 nan 0.000 0.439 45 A N -0.047 122.767 122.820 -0.011 0.000 1.917 45 A HA -0.289 4.031 4.320 0.000 0.000 0.219 45 A C 2.200 179.778 177.584 -0.009 0.000 1.182 45 A CA 1.783 53.809 52.037 -0.018 0.000 0.633 45 A CB -0.550 18.441 19.000 -0.014 0.000 0.819 45 A HN 0.474 nan 8.150 nan 0.000 0.448 46 Q N -0.921 118.879 119.800 0.000 0.000 2.135 46 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 46 Q C 1.005 177.008 176.000 0.004 0.000 0.981 46 Q CA 1.407 57.212 55.803 0.004 0.000 0.856 46 Q CB -0.157 28.588 28.738 0.011 0.000 0.902 46 Q HN 0.545 nan 8.270 nan 0.000 0.425 47 D N -1.511 118.891 120.400 0.004 0.000 2.349 47 D HA 0.044 4.684 4.640 0.000 0.000 0.224 47 D C 0.713 177.007 176.300 -0.010 0.000 1.029 47 D CA 0.830 54.831 54.000 0.002 0.000 0.879 47 D CB 0.507 41.312 40.800 0.007 0.000 0.906 47 D HN 0.446 nan 8.370 nan 0.000 0.528 48 G N -0.008 108.782 108.800 -0.016 0.000 2.163 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.213 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.213 48 G C 0.438 175.313 174.900 -0.042 0.000 0.991 48 G CA 0.063 45.148 45.100 -0.024 0.000 0.653 48 G HN 0.536 nan 8.290 nan 0.000 0.518 49 A N 0.292 123.081 122.820 -0.052 0.000 2.363 49 A HA 0.608 4.928 4.320 0.000 0.000 0.270 49 A C 0.244 177.752 177.584 -0.127 0.000 1.121 49 A CA -0.132 51.853 52.037 -0.086 0.000 0.800 49 A CB 0.517 19.474 19.000 -0.073 0.000 1.052 49 A HN 0.221 nan 8.150 nan 0.000 0.493 50 D N 0.688 120.953 120.400 -0.226 0.000 2.358 50 D HA 0.444 5.084 4.640 0.000 0.000 0.244 50 D C -0.137 175.968 176.300 -0.325 0.000 1.163 50 D CA 0.386 54.182 54.000 -0.340 0.000 0.945 50 D CB 0.935 41.319 40.800 -0.693 0.000 1.152 50 D HN 0.216 nan 8.370 nan 0.000 0.451 51 I N 0.978 121.412 120.570 -0.226 0.000 2.533 51 I HA 0.210 4.380 4.170 0.000 0.000 0.290 51 I C -0.416 175.704 176.117 0.006 0.000 1.056 51 I CA -0.818 60.423 61.300 -0.098 0.000 1.057 51 I CB 1.705 39.672 38.000 -0.054 0.000 1.240 51 I HN -0.015 nan 8.210 nan 0.000 0.423 52 V N 4.884 124.787 119.914 -0.019 0.000 2.357 52 V HA 0.760 4.880 4.120 0.000 0.000 0.284 52 V C 0.278 176.178 176.094 -0.324 0.000 1.018 52 V CA -0.569 61.698 62.300 -0.054 0.000 0.841 52 V CB 1.403 33.275 31.823 0.081 0.000 0.991 52 V HN 0.868 nan 8.190 nan 0.000 0.437 53 A N 6.815 129.483 122.820 -0.253 0.000 2.331 53 A HA 0.978 5.298 4.320 0.000 0.000 0.320 53 A C -0.649 176.779 177.584 -0.259 0.000 1.138 53 A CA -0.565 51.315 52.037 -0.263 0.000 0.790 53 A CB 1.159 20.083 19.000 -0.126 0.000 1.206 53 A HN 1.026 nan 8.150 nan 0.000 0.470 54 I N -0.986 119.416 120.570 -0.279 0.000 2.934 54 I HA 0.871 5.041 4.170 0.000 0.000 0.306 54 I C -1.228 174.839 176.117 -0.083 0.000 1.110 54 I CA -0.676 60.529 61.300 -0.159 0.000 1.019 54 I CB 2.600 40.517 38.000 -0.138 0.000 1.227 54 I HN 0.531 nan 8.210 nan 0.000 0.434 55 D N 2.590 122.968 120.400 -0.037 0.000 2.706 55 D HA 0.152 4.792 4.640 0.000 0.000 0.227 55 D C -0.343 175.958 176.300 0.002 0.000 1.233 55 D CA -0.516 53.478 54.000 -0.010 0.000 0.768 55 D CB 2.950 43.740 40.800 -0.016 0.000 1.490 55 D HN 0.715 nan 8.370 nan 0.000 0.458 56 L N 2.413 123.646 121.223 0.016 0.000 2.201 56 L HA 0.068 4.408 4.340 0.000 0.000 0.212 56 L C 1.132 178.006 176.870 0.007 0.000 1.105 56 L CA 1.377 56.228 54.840 0.018 0.000 0.775 56 L CB -0.337 41.737 42.059 0.025 0.000 0.913 56 L HN 0.765 nan 8.230 nan 0.000 0.440 57 C N 0.249 119.550 119.300 0.002 0.000 4.350 57 C HA -0.047 4.413 4.460 0.000 0.000 0.302 57 C C 0.792 175.779 174.990 -0.006 0.000 1.390 57 C CA 0.569 59.584 59.018 -0.004 0.000 2.016 57 C CB -3.671 24.066 27.740 -0.006 0.000 1.271 57 C HN 0.777 nan 8.230 nan 0.000 0.760 58 R N -1.509 118.986 120.500 -0.008 0.000 2.626 58 R HA 0.829 5.169 4.340 0.000 0.000 0.274 58 R C -0.441 175.843 176.300 -0.028 0.000 1.031 58 R CA 0.783 56.875 56.100 -0.014 0.000 0.898 58 R CB 0.424 30.719 30.300 -0.009 0.000 1.222 58 R HN 1.514 nan 8.270 nan 0.000 0.455 63 L N 1.713 122.826 121.223 -0.182 0.000 2.325 63 L HA 0.567 4.907 4.340 0.000 0.000 0.281 63 L C 0.175 176.836 176.870 -0.349 0.000 1.004 63 L CA -0.048 54.587 54.840 -0.343 0.000 0.823 63 L CB 1.711 43.394 42.059 -0.626 0.000 1.236 63 L HN 0.161 nan 8.230 nan 0.000 0.415 64 D N 3.858 124.147 120.400 -0.184 0.000 3.060 64 D HA 0.379 5.020 4.640 0.000 0.000 0.245 64 D C -0.430 175.910 176.300 0.068 0.000 1.274 64 D CA 0.011 53.981 54.000 -0.050 0.000 0.864 64 D CB -0.268 40.542 40.800 0.016 0.000 1.073 64 D HN 0.519 nan 8.370 nan 0.000 0.473 65 Y N -4.173 116.103 120.300 -0.040 0.000 2.624 65 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 65 Y C -0.001 175.876 175.900 -0.038 0.000 1.155 65 Y CA -2.280 55.795 58.100 -0.042 0.000 1.046 65 Y CB 0.859 39.286 38.460 -0.055 0.000 1.316 65 Y HN 0.160 nan 8.280 nan 0.000 0.457 66 A N 2.346 125.250 122.820 0.141 0.000 2.548 66 A HA 0.422 4.742 4.320 0.000 0.000 0.247 66 A C -0.405 177.249 177.584 0.116 0.000 1.067 66 A CA 0.046 52.124 52.037 0.069 0.000 0.757 66 A CB -0.170 18.861 19.000 0.052 0.000 0.996 66 A HN 0.763 nan 8.150 nan 0.000 0.504 67 Q N 0.983 120.798 119.800 0.025 0.000 2.418 67 Q HA 0.596 4.936 4.340 0.000 0.000 0.276 67 Q C 0.639 176.650 176.000 0.018 0.000 1.081 67 Q CA -0.445 55.381 55.803 0.038 0.000 0.864 67 Q CB 1.193 29.914 28.738 -0.029 0.000 1.384 67 Q HN 0.890 nan 8.270 nan 0.000 0.467 68 G N 0.352 109.162 108.800 0.018 0.000 2.491 68 G HA2 0.322 4.282 3.960 0.000 0.000 0.238 68 G HA3 0.322 4.282 3.960 0.000 0.000 0.238 68 G C -0.349 174.549 174.900 -0.005 0.000 1.277 68 G CA -0.031 45.071 45.100 0.003 0.000 0.851 68 G HN 0.450 nan 8.290 nan 0.000 0.573 69 S N 1.794 117.489 115.700 -0.008 0.000 2.634 69 S HA 0.662 5.132 4.470 0.000 0.000 0.296 69 S C -1.958 172.636 174.600 -0.011 0.000 1.104 69 S CA -1.344 56.850 58.200 -0.010 0.000 0.920 69 S CB 2.611 65.805 63.200 -0.010 0.000 1.111 69 S HN 0.194 nan 8.310 nan 0.000 0.493 70 P HA 0.013 nan 4.420 nan 0.000 0.216 70 P C 1.716 179.009 177.300 -0.012 0.000 1.150 70 P CA 2.266 65.359 63.100 -0.012 0.000 0.837 70 P CB -0.307 31.387 31.700 -0.010 0.000 0.786 71 E N 0.577 120.770 120.200 -0.011 0.000 2.110 71 E HA -0.243 4.107 4.350 0.000 0.000 0.193 71 E C 1.870 178.462 176.600 -0.012 0.000 0.988 71 E CA 1.509 57.903 56.400 -0.011 0.000 0.804 71 E CB -1.478 28.216 29.700 -0.010 0.000 0.745 71 E HN 0.451 nan 8.360 nan 0.000 0.458 72 E N -0.741 119.451 120.200 -0.013 0.000 2.152 72 E HA -0.018 4.332 4.350 0.000 0.000 0.192 72 E C 2.098 178.687 176.600 -0.019 0.000 0.983 72 E CA 0.742 57.132 56.400 -0.016 0.000 0.818 72 E CB -0.026 29.664 29.700 -0.016 0.000 0.758 72 E HN 0.371 nan 8.360 nan 0.000 0.467 73 L N 1.625 122.837 121.223 -0.019 0.000 2.046 73 L HA -0.220 4.120 4.340 0.000 0.000 0.208 73 L C 2.444 179.302 176.870 -0.020 0.000 1.077 73 L CA 2.507 57.333 54.840 -0.023 0.000 0.747 73 L CB -0.768 41.277 42.059 -0.024 0.000 0.896 73 L HN 0.001 nan 8.230 nan 0.000 0.432 74 K N -0.484 119.906 120.400 -0.016 0.000 2.074 74 K HA -0.257 4.063 4.320 0.000 0.000 0.209 74 K C 2.081 178.673 176.600 -0.013 0.000 1.048 74 K CA 1.882 58.160 56.287 -0.014 0.000 0.926 74 K CB -1.160 31.333 32.500 -0.011 0.000 0.713 74 K HN 0.557 nan 8.250 nan 0.000 0.444 75 E N 0.252 120.443 120.200 -0.014 0.000 2.106 75 E HA -0.105 4.246 4.350 0.000 0.000 0.192 75 E C 2.253 178.843 176.600 -0.016 0.000 0.984 75 E CA 1.999 58.391 56.400 -0.014 0.000 0.806 75 E CB -0.495 29.196 29.700 -0.015 0.000 0.750 75 E HN 0.556 nan 8.360 nan 0.000 0.458 76 T N 0.012 114.554 114.554 -0.020 0.000 2.684 76 T HA -0.162 4.188 4.350 0.000 0.000 0.267 76 T C 1.872 176.562 174.700 -0.017 0.000 1.036 76 T CA 1.564 63.650 62.100 -0.023 0.000 1.148 76 T CB -0.459 68.391 68.868 -0.030 0.000 0.863 76 T HN 0.034 nan 8.240 nan 0.000 0.436 77 V N 1.471 121.376 119.914 -0.015 0.000 2.282 77 V HA -0.240 3.880 4.120 0.000 0.000 0.249 77 V C 2.617 178.708 176.094 -0.005 0.000 1.057 77 V CA 2.017 64.312 62.300 -0.008 0.000 1.032 77 V CB -0.635 31.183 31.823 -0.008 0.000 0.645 77 V HN 0.389 nan 8.190 nan 0.000 0.447 78 R N -0.230 120.265 120.500 -0.007 0.000 2.070 78 R HA -0.141 4.199 4.340 0.000 0.000 0.233 78 R C 2.327 178.624 176.300 -0.005 0.000 1.137 78 R CA 1.746 57.843 56.100 -0.005 0.000 0.945 78 R CB -0.329 29.967 30.300 -0.006 0.000 0.845 78 R HN 0.465 nan 8.270 nan 0.000 0.430 79 L N 0.202 121.420 121.223 -0.007 0.000 2.079 79 L HA -0.170 4.170 4.340 0.000 0.000 0.210 79 L C 2.449 179.315 176.870 -0.006 0.000 1.081 79 L CA 0.918 55.754 54.840 -0.007 0.000 0.752 79 L CB -0.345 41.707 42.059 -0.011 0.000 0.896 79 L HN 0.086 nan 8.230 nan 0.000 0.433 80 V N -0.399 119.512 119.914 -0.006 0.000 2.379 80 V HA -0.216 3.904 4.120 0.000 0.000 0.245 80 V C 2.391 178.485 176.094 0.000 0.000 1.044 80 V CA 1.604 63.901 62.300 -0.005 0.000 1.036 80 V CB -0.393 31.426 31.823 -0.006 0.000 0.664 80 V HN 0.440 nan 8.190 nan 0.000 0.453 81 E N -0.114 120.088 120.200 0.004 0.000 2.110 81 E HA -0.281 4.069 4.350 0.000 0.000 0.193 81 E C 2.209 178.812 176.600 0.005 0.000 0.988 81 E CA 1.287 57.692 56.400 0.008 0.000 0.804 81 E CB -0.125 29.581 29.700 0.008 0.000 0.745 81 E HN 0.669 nan 8.360 nan 0.000 0.458 82 E N 0.699 120.900 120.200 0.002 0.000 2.265 82 E HA -0.203 4.147 4.350 0.000 0.000 0.196 82 E C 1.656 178.257 176.600 0.001 0.000 0.996 82 E CA 0.692 57.092 56.400 0.001 0.000 0.832 82 E CB 0.222 29.922 29.700 -0.000 0.000 0.756 82 E HN 0.148 nan 8.360 nan 0.000 0.491 83 Q N -0.775 119.025 119.800 0.001 0.000 2.482 83 Q HA 0.021 4.361 4.340 0.000 0.000 0.209 83 Q C 1.164 177.164 176.000 0.001 0.000 0.961 83 Q CA 0.902 56.705 55.803 -0.000 0.000 0.945 83 Q CB 0.730 29.467 28.738 -0.002 0.000 1.012 83 Q HN 0.457 nan 8.270 nan 0.000 0.515 84 G N 1.496 110.298 108.800 0.003 0.000 2.147 84 G HA2 -0.229 3.732 3.960 0.000 0.000 0.244 84 G HA3 -0.229 3.732 3.960 0.000 0.000 0.244 84 G C 0.024 174.928 174.900 0.007 0.000 1.005 84 G CA 0.015 45.118 45.100 0.006 0.000 0.713 84 G HN 0.074 nan 8.290 nan 0.000 0.515 85 R N -0.535 119.968 120.500 0.005 0.000 2.700 85 R HA 0.709 5.049 4.340 0.000 0.000 0.253 85 R C 0.772 177.088 176.300 0.028 0.000 1.091 85 R CA -0.938 55.163 56.100 0.001 0.000 1.104 85 R CB 0.500 30.788 30.300 -0.021 0.000 1.202 85 R HN 0.349 nan 8.270 nan 0.000 0.532 86 R N 0.183 120.712 120.500 0.049 0.000 2.536 86 R HA 0.590 4.930 4.340 0.000 0.000 0.279 86 R C -0.296 176.099 176.300 0.158 0.000 1.001 86 R CA -0.677 55.509 56.100 0.143 0.000 1.027 86 R CB 1.357 31.846 30.300 0.316 0.000 1.096 86 R HN 0.507 nan 8.270 nan 0.000 0.502 87 I N 2.376 123.056 120.570 0.183 0.000 2.644 87 I HA 0.360 4.531 4.170 0.000 0.000 0.291 87 I C -1.287 174.914 176.117 0.141 0.000 1.180 87 I CA -0.657 60.739 61.300 0.159 0.000 1.040 87 I CB 1.706 39.739 38.000 0.056 0.000 1.255 87 I HN 0.529 nan 8.210 nan 0.000 0.422 88 I N 7.424 128.087 120.570 0.155 0.000 2.330 88 I HA 0.545 4.715 4.170 0.000 0.000 0.289 88 I C -0.007 176.113 176.117 0.004 0.000 1.001 88 I CA -0.471 60.852 61.300 0.039 0.000 1.193 88 I CB 1.560 39.563 38.000 0.004 0.000 1.345 88 I HN 0.643 nan 8.210 nan 0.000 0.461 89 A N 7.894 130.703 122.820 -0.018 0.000 2.304 89 A HA 0.835 5.155 4.320 0.000 0.000 0.314 89 A C -0.509 177.053 177.584 -0.038 0.000 1.187 89 A CA -0.692 51.321 52.037 -0.040 0.000 0.810 89 A CB 1.005 19.985 19.000 -0.032 0.000 1.183 89 A HN 0.621 nan 8.150 nan 0.000 0.487 90 R N 1.842 122.313 120.500 -0.048 0.000 2.621 90 R HA 0.309 4.649 4.340 0.000 0.000 0.284 90 R C -0.840 175.444 176.300 -0.026 0.000 0.998 90 R CA -0.773 55.309 56.100 -0.029 0.000 0.895 90 R CB 1.740 32.030 30.300 -0.016 0.000 1.195 90 R HN 0.869 nan 8.270 nan 0.000 0.450 91 Q N 1.722 121.514 119.800 -0.014 0.000 2.311 91 Q HA 0.436 4.776 4.340 0.000 0.000 0.272 91 Q C -1.153 174.850 176.000 0.005 0.000 1.012 91 Q CA 0.438 56.237 55.803 -0.006 0.000 0.891 91 Q CB 0.964 29.700 28.738 -0.004 0.000 1.201 91 Q HN 0.717 nan 8.270 nan 0.000 0.391 92 A N 3.904 126.733 122.820 0.015 0.000 2.601 92 A HA 0.431 4.751 4.320 0.000 0.000 0.291 92 A C -1.751 175.861 177.584 0.048 0.000 1.075 92 A CA -0.721 51.337 52.037 0.034 0.000 0.671 92 A CB 1.631 20.663 19.000 0.054 0.000 1.277 92 A HN 0.655 nan 8.150 nan 0.000 0.417 93 D N 0.850 121.285 120.400 0.058 0.000 2.440 93 D HA 0.400 5.040 4.640 0.000 0.000 0.239 93 D C 1.257 177.622 176.300 0.108 0.000 1.084 93 D CA 0.167 54.211 54.000 0.073 0.000 0.843 93 D CB 1.715 42.552 40.800 0.062 0.000 1.097 93 D HN 0.719 nan 8.370 nan 0.000 0.531 94 V N 3.007 123.003 119.914 0.137 0.000 2.720 94 V HA -0.111 4.010 4.120 0.000 0.000 0.256 94 V C 1.921 178.206 176.094 0.319 0.000 1.082 94 V CA 1.046 63.464 62.300 0.197 0.000 1.101 94 V CB -0.631 31.298 31.823 0.178 0.000 0.693 94 V HN 0.417 nan 8.190 nan 0.000 0.479 95 R N 0.915 121.560 120.500 0.241 0.000 2.285 95 R HA 0.013 4.353 4.340 0.000 0.000 0.213 95 R C 0.527 177.012 176.300 0.308 0.000 1.068 95 R CA 1.088 57.356 56.100 0.280 0.000 1.004 95 R CB -0.153 30.246 30.300 0.166 0.000 0.873 95 R HN 0.595 nan 8.270 nan 0.000 0.467 96 D N 0.139 120.630 120.400 0.151 0.000 2.462 96 D HA 0.017 4.657 4.640 0.000 0.000 0.245 96 D C 0.562 176.747 176.300 -0.192 0.000 1.122 96 D CA -0.411 53.583 54.000 -0.010 0.000 0.864 96 D CB 1.395 42.206 40.800 0.018 0.000 1.098 96 D HN -0.173 nan 8.370 nan 0.000 0.541 97 L N 5.175 126.095 121.223 -0.505 0.000 1.989 97 L HA -0.081 4.259 4.340 0.000 0.000 0.211 97 L C 2.140 178.862 176.870 -0.245 0.000 1.071 97 L CA 2.619 57.126 54.840 -0.555 0.000 0.749 97 L CB -0.862 40.817 42.059 -0.633 0.000 0.890 97 L HN 0.515 nan 8.230 nan 0.000 0.431 98 A N -1.400 121.323 122.820 -0.161 0.000 1.958 98 A HA -0.323 3.997 4.320 0.000 0.000 0.221 98 A C 2.565 180.113 177.584 -0.061 0.000 1.178 98 A CA 2.448 54.432 52.037 -0.089 0.000 0.642 98 A CB -1.305 17.662 19.000 -0.055 0.000 0.816 98 A HN 0.638 nan 8.150 nan 0.000 0.453 99 S N -0.681 114.989 115.700 -0.050 0.000 2.368 99 S HA -0.072 4.398 4.470 0.000 0.000 0.224 99 S C 1.954 176.556 174.600 0.004 0.000 1.029 99 S CA 1.363 59.556 58.200 -0.012 0.000 0.988 99 S CB -0.449 62.755 63.200 0.006 0.000 0.838 99 S HN 0.500 nan 8.310 nan 0.000 0.462 100 L N 0.751 121.966 121.223 -0.013 0.000 2.093 100 L HA -0.098 4.242 4.340 0.000 0.000 0.208 100 L C 2.911 179.766 176.870 -0.024 0.000 1.085 100 L CA 1.396 56.248 54.840 0.019 0.000 0.755 100 L CB -0.634 41.409 42.059 -0.026 0.000 0.904 100 L HN 0.464 nan 8.230 nan 0.000 0.435 101 Q N -0.235 119.520 119.800 -0.076 0.000 2.124 101 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 101 Q C 2.428 178.405 176.000 -0.038 0.000 0.977 101 Q CA 1.511 57.266 55.803 -0.081 0.000 0.850 101 Q CB -0.272 28.411 28.738 -0.092 0.000 0.901 101 Q HN 0.533 nan 8.270 nan 0.000 0.429 102 A N 0.613 123.421 122.820 -0.020 0.000 1.883 102 A HA -0.179 4.142 4.320 0.000 0.000 0.217 102 A C 2.368 179.963 177.584 0.017 0.000 1.186 102 A CA 1.700 53.733 52.037 -0.005 0.000 0.624 102 A CB -0.837 18.161 19.000 -0.004 0.000 0.822 102 A HN 0.221 nan 8.150 nan 0.000 0.444 103 V N -0.513 119.433 119.914 0.053 0.000 2.358 103 V HA -0.215 3.905 4.120 0.000 0.000 0.246 103 V C 2.547 178.724 176.094 0.138 0.000 1.047 103 V CA 1.830 64.194 62.300 0.108 0.000 1.035 103 V CB -0.897 31.040 31.823 0.190 0.000 0.658 103 V HN 0.358 nan 8.190 nan 0.000 0.452 104 V N 0.534 120.509 119.914 0.101 0.000 2.287 104 V HA -0.296 3.824 4.120 0.000 0.000 0.248 104 V C 2.301 178.405 176.094 0.015 0.000 1.053 104 V CA 2.359 64.675 62.300 0.027 0.000 1.027 104 V CB -0.753 30.997 31.823 -0.121 0.000 0.646 104 V HN 0.560 nan 8.190 nan 0.000 0.447 105 D N -0.616 119.782 120.400 -0.004 0.000 2.178 105 D HA -0.178 4.462 4.640 0.000 0.000 0.201 105 D C 2.144 178.437 176.300 -0.012 0.000 0.980 105 D CA 1.414 55.406 54.000 -0.012 0.000 0.842 105 D CB -0.113 40.675 40.800 -0.020 0.000 0.948 105 D HN 0.639 nan 8.370 nan 0.000 0.472 106 E N 0.443 120.639 120.200 -0.007 0.000 2.046 106 E HA -0.103 4.247 4.350 0.000 0.000 0.190 106 E C 2.044 178.605 176.600 -0.064 0.000 0.982 106 E CA 0.885 57.264 56.400 -0.034 0.000 0.800 106 E CB -0.001 29.682 29.700 -0.028 0.000 0.756 106 E HN 0.132 nan 8.360 nan 0.000 0.449 107 A N 1.278 124.093 122.820 -0.007 0.000 1.917 107 A HA -0.206 4.114 4.320 0.000 0.000 0.219 107 A C 2.223 179.814 177.584 0.012 0.000 1.182 107 A CA 1.506 53.554 52.037 0.019 0.000 0.633 107 A CB -0.814 18.313 19.000 0.211 0.000 0.819 107 A HN 0.347 nan 8.150 nan 0.000 0.448 108 L N -1.069 120.169 121.223 0.024 0.000 2.093 108 L HA -0.159 4.181 4.340 0.000 0.000 0.208 108 L C 3.054 179.922 176.870 -0.003 0.000 1.085 108 L CA 0.928 55.784 54.840 0.026 0.000 0.755 108 L CB -0.522 41.548 42.059 0.019 0.000 0.904 108 L HN 0.442 nan 8.230 nan 0.000 0.435 109 A N -0.214 122.584 122.820 -0.037 0.000 2.019 109 A HA -0.232 4.088 4.320 0.000 0.000 0.219 109 A C 2.185 179.717 177.584 -0.087 0.000 1.164 109 A CA 2.043 54.050 52.037 -0.050 0.000 0.644 109 A CB -0.270 18.697 19.000 -0.054 0.000 0.805 109 A HN 0.428 nan 8.150 nan 0.000 0.449 110 E N -1.617 118.479 120.200 -0.173 0.000 2.132 110 E HA 0.098 4.448 4.350 0.000 0.000 0.193 110 E C 1.208 177.638 176.600 -0.284 0.000 0.951 110 E CA 0.880 57.089 56.400 -0.318 0.000 0.843 110 E CB -0.231 29.102 29.700 -0.611 0.000 0.807 110 E HN 0.442 nan 8.360 nan 0.000 0.467 111 F N -0.838 119.079 119.950 -0.055 0.000 2.622 111 F HA 0.415 4.942 4.527 0.000 0.000 0.288 111 F C 1.862 177.618 175.800 -0.073 0.000 1.120 111 F CA 0.691 58.626 58.000 -0.108 0.000 1.423 111 F CB 0.559 39.422 39.000 -0.228 0.000 1.127 111 F HN 0.268 nan 8.300 nan 0.000 0.588 112 G N 0.076 108.962 108.800 0.143 0.000 2.241 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 112 G C 0.020 175.068 174.900 0.247 0.000 0.998 112 G CA 0.281 45.495 45.100 0.190 0.000 0.621 112 G HN 0.734 nan 8.290 nan 0.000 0.519 113 H N -2.043 117.093 119.070 0.109 0.000 3.005 113 H HA 0.699 5.255 4.556 0.000 0.000 0.311 113 H C -1.214 174.154 175.328 0.067 0.000 1.366 113 H CA -1.244 54.840 56.048 0.059 0.000 1.210 113 H CB 0.721 30.499 29.762 0.027 0.000 1.894 113 H HN 0.324 nan 8.280 nan 0.000 0.520 114 I N 1.755 122.374 120.570 0.082 0.000 2.447 114 I HA 0.214 4.385 4.170 0.000 0.000 0.287 114 I C -0.387 175.770 176.117 0.067 0.000 1.023 114 I CA -0.482 60.838 61.300 0.034 0.000 1.083 114 I CB 1.949 39.960 38.000 0.019 0.000 1.245 114 I HN 0.739 nan 8.210 nan 0.000 0.434 115 D N 5.638 126.076 120.400 0.065 0.000 2.379 115 D HA 0.292 4.932 4.640 0.000 0.000 0.218 115 D C 0.351 176.653 176.300 0.004 0.000 1.006 115 D CA 1.031 55.062 54.000 0.051 0.000 0.893 115 D CB 1.331 42.172 40.800 0.068 0.000 1.019 115 D HN 0.287 nan 8.370 nan 0.000 0.503 116 I N 1.675 122.244 120.570 -0.003 0.000 2.466 116 I HA 0.206 4.376 4.170 0.000 0.000 0.289 116 I C -1.195 174.920 176.117 -0.002 0.000 1.026 116 I CA -0.953 60.335 61.300 -0.021 0.000 1.078 116 I CB 2.792 40.774 38.000 -0.030 0.000 1.249 116 I HN -0.210 nan 8.210 nan 0.000 0.429 117 L N 8.452 129.650 121.223 -0.042 0.000 2.298 117 L HA 0.548 4.888 4.340 0.000 0.000 0.284 117 L C -0.852 175.962 176.870 -0.093 0.000 1.013 117 L CA -0.367 54.453 54.840 -0.035 0.000 0.824 117 L CB 1.529 43.514 42.059 -0.124 0.000 1.221 117 L HN 0.330 nan 8.230 nan 0.000 0.418 118 V N 4.336 124.230 119.914 -0.033 0.000 2.294 118 V HA 0.322 4.442 4.120 0.000 0.000 0.272 118 V C 0.517 176.589 176.094 -0.035 0.000 1.027 118 V CA -0.347 61.896 62.300 -0.094 0.000 0.823 118 V CB 0.842 32.591 31.823 -0.123 0.000 1.030 118 V HN 0.857 nan 8.190 nan 0.000 0.457 119 S N 5.016 120.651 115.700 -0.108 0.000 2.485 119 S HA 0.270 4.741 4.470 0.000 0.000 0.312 119 S C 0.045 174.692 174.600 0.078 0.000 1.102 119 S CA -0.455 57.742 58.200 -0.005 0.000 1.066 119 S CB -0.307 62.855 63.200 -0.064 0.000 1.102 119 S HN 0.857 nan 8.310 nan 0.000 0.519 120 N N 2.550 121.318 118.700 0.113 0.000 2.491 120 N HA 0.249 4.989 4.740 0.000 0.000 0.279 120 N C 1.048 176.648 175.510 0.149 0.000 1.236 120 N CA -0.550 52.593 53.050 0.156 0.000 0.982 120 N CB 0.983 39.604 38.487 0.224 0.000 1.194 120 N HN 0.245 nan 8.380 nan 0.000 0.582 121 V N 0.387 120.389 119.914 0.148 0.000 2.913 121 V HA 0.158 4.279 4.120 0.000 0.000 0.260 121 V C 1.112 177.295 176.094 0.149 0.000 1.098 121 V CA 1.815 64.200 62.300 0.141 0.000 1.121 121 V CB -1.678 30.213 31.823 0.113 0.000 0.714 121 V HN 1.013 nan 8.190 nan 0.000 0.487 122 G N 0.535 109.416 108.800 0.135 0.000 2.553 122 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 122 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 122 G C -0.284 174.702 174.900 0.143 0.000 1.277 122 G CA 0.135 45.320 45.100 0.142 0.000 0.910 122 G HN 1.395 nan 8.290 nan 0.000 0.576 123 I N -3.332 117.321 120.570 0.139 0.000 3.145 123 I HA 0.924 5.094 4.170 0.000 0.000 0.313 123 I C -0.158 175.941 176.117 -0.029 0.000 1.122 123 I CA -0.524 60.843 61.300 0.113 0.000 0.987 123 I CB 2.144 40.201 38.000 0.094 0.000 1.236 123 I HN 1.288 nan 8.210 nan 0.000 0.453 124 S N 1.444 117.092 115.700 -0.088 0.000 2.565 124 S HA 0.732 5.202 4.470 0.000 0.000 0.269 124 S C -1.585 172.956 174.600 -0.099 0.000 1.153 124 S CA -0.576 57.428 58.200 -0.327 0.000 0.835 124 S CB 1.685 64.297 63.200 -0.980 0.000 1.122 124 S HN 1.081 nan 8.310 nan 0.000 0.462 125 N N 1.358 120.010 118.700 -0.080 0.000 3.344 125 N HA 0.615 5.355 4.740 0.000 0.000 0.296 125 N C -1.966 173.593 175.510 0.080 0.000 1.571 125 N CA -0.782 52.283 53.050 0.024 0.000 0.844 125 N CB 0.313 38.829 38.487 0.050 0.000 1.718 125 N HN 0.480 nan 8.380 nan 0.000 0.589 126 Q N -1.581 118.244 119.800 0.042 0.000 2.377 126 Q HA 0.878 5.218 4.340 0.000 0.000 0.271 126 Q C -0.788 175.192 176.000 -0.034 0.000 1.077 126 Q CA -0.509 55.297 55.803 0.005 0.000 0.820 126 Q CB 2.361 31.056 28.738 -0.073 0.000 1.347 126 Q HN 1.004 nan 8.270 nan 0.000 0.444 127 G N 0.727 109.497 108.800 -0.049 0.000 2.402 127 G HA2 0.217 4.177 3.960 0.000 0.000 0.301 127 G HA3 0.217 4.177 3.960 0.000 0.000 0.301 127 G C -1.357 173.519 174.900 -0.039 0.000 1.615 127 G CA -0.855 44.204 45.100 -0.068 0.000 0.889 127 G HN 0.423 nan 8.290 nan 0.000 0.647 128 E N 0.045 120.240 120.200 -0.009 0.000 2.392 128 E HA 0.284 4.634 4.350 0.000 0.000 0.256 128 E C 1.386 178.013 176.600 0.046 0.000 1.145 128 E CA -0.552 55.863 56.400 0.024 0.000 0.929 128 E CB 1.824 31.538 29.700 0.024 0.000 0.998 128 E HN 0.179 nan 8.360 nan 0.000 0.442 129 V N 1.789 121.751 119.914 0.080 0.000 2.324 129 V HA -0.238 3.883 4.120 0.000 0.000 0.250 129 V C 2.103 178.249 176.094 0.086 0.000 1.060 129 V CA 2.167 64.540 62.300 0.121 0.000 1.042 129 V CB -0.524 31.366 31.823 0.112 0.000 0.650 129 V HN 0.674 nan 8.190 nan 0.000 0.450 130 V N -3.312 116.632 119.914 0.050 0.000 2.970 130 V HA -0.029 4.091 4.120 0.000 0.000 0.260 130 V C 1.831 177.941 176.094 0.027 0.000 1.100 130 V CA 1.945 64.263 62.300 0.031 0.000 1.122 130 V CB -0.084 31.751 31.823 0.020 0.000 0.721 130 V HN 0.444 nan 8.190 nan 0.000 0.483 131 S N -0.372 115.344 115.700 0.028 0.000 2.505 131 S HA 0.448 4.918 4.470 0.000 0.000 0.216 131 S C 0.715 175.321 174.600 0.011 0.000 1.018 131 S CA -0.384 57.824 58.200 0.014 0.000 0.911 131 S CB -0.040 63.161 63.200 0.002 0.000 0.818 131 S HN 0.466 nan 8.310 nan 0.000 0.497 132 L N 2.684 123.921 121.223 0.024 0.000 2.482 132 L HA 0.171 4.511 4.340 0.000 0.000 0.273 132 L C 1.017 177.934 176.870 0.079 0.000 1.228 132 L CA -0.097 54.749 54.840 0.010 0.000 0.827 132 L CB 0.277 42.346 42.059 0.018 0.000 1.099 132 L HN 0.212 nan 8.230 nan 0.000 0.494 133 T N -3.446 111.154 114.554 0.076 0.000 2.944 133 T HA 0.185 4.535 4.350 0.000 0.000 0.284 133 T C 0.654 175.464 174.700 0.182 0.000 1.010 133 T CA -0.914 61.243 62.100 0.095 0.000 1.025 133 T CB 1.567 70.467 68.868 0.053 0.000 1.079 133 T HN 0.491 nan 8.240 nan 0.000 0.516 134 D N 0.046 120.518 120.400 0.120 0.000 2.123 134 D HA -0.140 4.500 4.640 0.000 0.000 0.196 134 D C 1.894 178.291 176.300 0.162 0.000 0.992 134 D CA 1.460 55.536 54.000 0.127 0.000 0.833 134 D CB -0.027 40.806 40.800 0.056 0.000 0.954 134 D HN 0.634 nan 8.370 nan 0.000 0.455 135 Q N 0.891 120.760 119.800 0.115 0.000 2.084 135 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 135 Q C 2.046 178.122 176.000 0.126 0.000 0.978 135 Q CA 1.393 57.257 55.803 0.103 0.000 0.844 135 Q CB -0.169 28.608 28.738 0.065 0.000 0.898 135 Q HN 0.340 nan 8.270 nan 0.000 0.426 136 Q N -1.477 118.396 119.800 0.121 0.000 2.061 136 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 136 Q C 1.792 177.908 176.000 0.193 0.000 0.984 136 Q CA 1.754 57.621 55.803 0.106 0.000 0.846 136 Q CB -0.325 28.386 28.738 -0.045 0.000 0.902 136 Q HN 0.482 nan 8.270 nan 0.000 0.421 137 W N 0.243 121.608 121.300 0.107 0.000 2.358 137 W HA -0.154 4.506 4.660 0.000 0.000 0.303 137 W C 2.662 179.252 176.519 0.118 0.000 1.208 137 W CA 1.244 58.676 57.345 0.145 0.000 1.274 137 W CB -0.362 29.143 29.460 0.076 0.000 1.138 137 W HN 0.032 nan 8.180 nan 0.000 0.515 138 S N 0.006 115.888 115.700 0.303 0.000 2.348 138 S HA -0.194 4.276 4.470 0.000 0.000 0.221 138 S C 1.342 176.035 174.600 0.154 0.000 1.033 138 S CA 1.666 59.985 58.200 0.198 0.000 1.010 138 S CB -0.593 62.693 63.200 0.143 0.000 0.891 138 S HN 0.199 nan 8.310 nan 0.000 0.442 139 D N 1.043 121.524 120.400 0.134 0.000 2.104 139 D HA -0.062 4.578 4.640 0.000 0.000 0.194 139 D C 1.818 178.174 176.300 0.094 0.000 0.994 139 D CA 0.906 54.966 54.000 0.100 0.000 0.830 139 D CB -0.331 40.517 40.800 0.079 0.000 0.959 139 D HN 0.239 nan 8.370 nan 0.000 0.452 140 I N 0.469 121.097 120.570 0.098 0.000 2.286 140 I HA -0.147 4.023 4.170 0.000 0.000 0.245 140 I C 2.406 178.564 176.117 0.068 0.000 1.104 140 I CA 0.629 61.957 61.300 0.046 0.000 1.397 140 I CB -0.212 37.738 38.000 -0.083 0.000 1.072 140 I HN -0.018 nan 8.210 nan 0.000 0.417 141 L N -0.616 120.674 121.223 0.112 0.000 2.046 141 L HA -0.249 4.091 4.340 0.000 0.000 0.208 141 L C 2.519 179.446 176.870 0.094 0.000 1.077 141 L CA 1.361 56.273 54.840 0.119 0.000 0.747 141 L CB -0.680 41.487 42.059 0.180 0.000 0.896 141 L HN 0.309 nan 8.230 nan 0.000 0.432 142 Q N -0.755 119.104 119.800 0.099 0.000 2.084 142 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 142 Q C 2.164 178.210 176.000 0.078 0.000 0.978 142 Q CA 2.109 57.963 55.803 0.085 0.000 0.844 142 Q CB -0.187 28.610 28.738 0.099 0.000 0.898 142 Q HN 0.482 nan 8.270 nan 0.000 0.426 143 T N 0.801 115.407 114.554 0.087 0.000 2.809 143 T HA -0.039 4.311 4.350 0.000 0.000 0.260 143 T C 1.446 176.205 174.700 0.100 0.000 1.039 143 T CA 1.149 63.305 62.100 0.094 0.000 1.141 143 T CB -0.136 68.786 68.868 0.091 0.000 0.869 143 T HN 0.204 nan 8.240 nan 0.000 0.437 144 N N 0.787 119.544 118.700 0.096 0.000 2.216 144 N HA 0.066 4.806 4.740 0.000 0.000 0.183 144 N C 1.437 177.001 175.510 0.091 0.000 1.017 144 N CA 0.605 53.714 53.050 0.099 0.000 0.861 144 N CB -0.145 38.395 38.487 0.088 0.000 0.986 144 N HN 0.210 nan 8.380 nan 0.000 0.428 145 L N -0.308 120.961 121.223 0.077 0.000 2.614 145 L HA 0.393 4.733 4.340 0.000 0.000 0.185 145 L C 1.640 178.566 176.870 0.093 0.000 1.098 145 L CA 0.625 55.508 54.840 0.072 0.000 0.852 145 L CB -0.529 41.559 42.059 0.048 0.000 1.213 145 L HN -0.089 nan 8.230 nan 0.000 0.491 146 I N 0.266 120.867 120.570 0.052 0.000 2.286 146 I HA -0.164 4.006 4.170 0.000 0.000 0.248 146 I C 2.370 178.400 176.117 -0.146 0.000 1.115 146 I CA 1.369 62.664 61.300 -0.008 0.000 1.392 146 I CB -0.960 37.005 38.000 -0.058 0.000 1.065 146 I HN 0.451 nan 8.210 nan 0.000 0.418 147 G N 0.658 109.434 108.800 -0.041 0.000 2.440 147 G HA2 -0.251 3.710 3.960 0.000 0.000 0.218 147 G HA3 -0.251 3.710 3.960 0.000 0.000 0.218 147 G C 1.878 176.846 174.900 0.114 0.000 1.154 147 G CA 0.869 45.994 45.100 0.042 0.000 0.767 147 G HN 0.491 nan 8.290 nan 0.000 0.552 148 A N 0.011 122.929 122.820 0.164 0.000 1.902 148 A HA -0.058 4.262 4.320 0.000 0.000 0.217 148 A C 2.160 179.914 177.584 0.283 0.000 1.181 148 A CA 1.676 53.868 52.037 0.259 0.000 0.623 148 A CB -0.769 18.439 19.000 0.347 0.000 0.818 148 A HN 0.594 nan 8.150 nan 0.000 0.443 149 W N 0.526 121.885 121.300 0.099 0.000 2.355 149 W HA -0.201 4.459 4.660 0.000 0.000 0.309 149 W C 2.091 178.696 176.519 0.143 0.000 1.206 149 W CA 2.076 59.480 57.345 0.098 0.000 1.284 149 W CB -0.781 28.695 29.460 0.027 0.000 1.145 149 W HN 0.598 nan 8.180 nan 0.000 0.502 150 H N -0.398 118.519 119.070 -0.255 0.000 2.321 150 H HA -0.241 4.315 4.556 0.000 0.000 0.295 150 H C 2.365 177.479 175.328 -0.357 0.000 1.102 150 H CA 1.551 57.333 56.048 -0.443 0.000 1.266 150 H CB -0.555 29.121 29.762 -0.143 0.000 1.363 150 H HN 0.262 nan 8.280 nan 0.000 0.492 151 A N 0.649 123.446 122.820 -0.038 0.000 1.865 151 A HA -0.237 4.083 4.320 0.000 0.000 0.217 151 A C 2.678 180.129 177.584 -0.221 0.000 1.191 151 A CA 1.740 53.704 52.037 -0.122 0.000 0.623 151 A CB -1.222 17.773 19.000 -0.009 0.000 0.826 151 A HN 0.572 nan 8.150 nan 0.000 0.444 152 C N -1.269 117.939 119.300 -0.153 0.000 2.393 152 C HA -0.123 4.338 4.460 0.000 0.000 0.276 152 C C 2.811 177.670 174.990 -0.218 0.000 1.215 152 C CA 1.535 60.474 59.018 -0.132 0.000 1.743 152 C CB -1.286 26.481 27.740 0.045 0.000 2.044 152 C HN 0.754 nan 8.230 nan 0.000 0.464 153 R N 1.752 122.005 120.500 -0.412 0.000 2.103 153 R HA -0.114 4.226 4.340 0.000 0.000 0.242 153 R C 2.046 178.166 176.300 -0.300 0.000 1.142 153 R CA 2.344 58.182 56.100 -0.436 0.000 0.960 153 R CB -0.828 28.916 30.300 -0.926 0.000 0.858 153 R HN 0.487 nan 8.270 nan 0.000 0.439 154 A N -0.841 121.788 122.820 -0.318 0.000 1.929 154 A HA 0.004 4.324 4.320 0.000 0.000 0.216 154 A C 2.274 179.698 177.584 -0.265 0.000 1.176 154 A CA 1.523 53.395 52.037 -0.275 0.000 0.628 154 A CB -0.266 18.558 19.000 -0.293 0.000 0.816 154 A HN 0.198 nan 8.150 nan 0.000 0.444 155 V N -0.410 119.324 119.914 -0.300 0.000 2.685 155 V HA -0.039 4.081 4.120 0.000 0.000 0.244 155 V C 2.410 178.404 176.094 -0.166 0.000 1.054 155 V CA 1.018 63.151 62.300 -0.279 0.000 1.076 155 V CB -0.420 31.184 31.823 -0.364 0.000 0.725 155 V HN 0.518 nan 8.190 nan 0.000 0.467 156 L N 0.283 121.425 121.223 -0.136 0.000 2.083 156 L HA -0.117 4.223 4.340 0.000 0.000 0.209 156 L C -0.116 176.705 176.870 -0.082 0.000 1.083 156 L CA 1.735 56.524 54.840 -0.084 0.000 0.752 156 L CB -1.668 40.367 42.059 -0.040 0.000 0.899 156 L HN 0.367 nan 8.230 nan 0.000 0.433 157 P HA -0.165 nan 4.420 nan 0.000 0.215 157 P C 1.827 179.083 177.300 -0.074 0.000 1.153 157 P CA 1.838 64.893 63.100 -0.074 0.000 0.853 157 P CB -0.051 31.611 31.700 -0.063 0.000 0.788 158 S N -1.342 114.318 115.700 -0.067 0.000 2.368 158 S HA -0.150 4.320 4.470 0.000 0.000 0.224 158 S C 2.085 176.659 174.600 -0.043 0.000 1.029 158 S CA 1.014 59.187 58.200 -0.045 0.000 0.988 158 S CB -1.449 61.733 63.200 -0.030 0.000 0.838 158 S HN 0.007 nan 8.310 nan 0.000 0.462 159 M N 1.074 120.642 119.600 -0.052 0.000 2.117 159 M HA -0.012 4.468 4.480 0.000 0.000 0.262 159 M C 2.053 178.308 176.300 -0.075 0.000 1.065 159 M CA 1.655 56.928 55.300 -0.044 0.000 1.114 159 M CB -0.379 32.196 32.600 -0.042 0.000 1.361 159 M HN 0.350 nan 8.290 nan 0.000 0.408 160 I N -0.127 120.365 120.570 -0.130 0.000 2.179 160 I HA -0.290 3.880 4.170 0.000 0.000 0.242 160 I C 2.292 178.298 176.117 -0.185 0.000 1.088 160 I CA 1.485 62.633 61.300 -0.254 0.000 1.357 160 I CB -0.415 37.346 38.000 -0.398 0.000 1.051 160 I HN 0.337 nan 8.210 nan 0.000 0.409 161 E N 1.148 121.277 120.200 -0.118 0.000 2.106 161 E HA -0.224 4.126 4.350 0.000 0.000 0.192 161 E C 2.433 179.003 176.600 -0.050 0.000 0.984 161 E CA 1.766 58.121 56.400 -0.076 0.000 0.806 161 E CB -0.082 29.587 29.700 -0.052 0.000 0.750 161 E HN 0.327 nan 8.360 nan 0.000 0.458 162 R N 0.208 120.683 120.500 -0.041 0.000 2.152 162 R HA 0.036 4.376 4.340 0.000 0.000 0.232 162 R C 2.091 178.371 176.300 -0.034 0.000 1.117 162 R CA 1.587 57.669 56.100 -0.030 0.000 0.981 162 R CB -1.652 28.637 30.300 -0.019 0.000 0.870 162 R HN 0.509 nan 8.270 nan 0.000 0.451 163 G N -0.688 108.090 108.800 -0.036 0.000 2.198 163 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 163 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 163 G C 0.687 175.579 174.900 -0.013 0.000 1.025 163 G CA 0.543 45.633 45.100 -0.017 0.000 0.769 163 G HN 0.531 nan 8.290 nan 0.000 0.507 164 Q N -0.429 119.357 119.800 -0.024 0.000 2.247 164 Q HA 0.393 4.733 4.340 0.000 0.000 0.204 164 Q C 1.689 177.680 176.000 -0.016 0.000 0.872 164 Q CA 0.961 56.746 55.803 -0.030 0.000 0.951 164 Q CB 0.453 29.155 28.738 -0.060 0.000 1.099 164 Q HN 1.766 nan 8.270 nan 0.000 0.501 165 G N 0.154 108.954 108.800 0.001 0.000 2.645 165 G HA2 -0.015 3.945 3.960 0.000 0.000 0.246 165 G HA3 -0.015 3.945 3.960 0.000 0.000 0.246 165 G C 0.170 175.070 174.900 -0.000 0.000 1.322 165 G CA -0.016 45.090 45.100 0.010 0.000 0.898 165 G HN 0.755 nan 8.290 nan 0.000 0.573 166 G N -2.985 105.814 108.800 -0.001 0.000 2.333 166 G HA2 0.682 4.642 3.960 0.000 0.000 0.288 166 G HA3 0.682 4.642 3.960 0.000 0.000 0.288 166 G C -0.906 173.989 174.900 -0.007 0.000 1.286 166 G CA 0.760 45.856 45.100 -0.006 0.000 0.865 166 G HN 1.953 nan 8.290 nan 0.000 0.506 167 S N -1.197 114.492 115.700 -0.017 0.000 2.572 167 S HA 0.642 5.112 4.470 0.000 0.000 0.274 167 S C -0.906 173.663 174.600 -0.052 0.000 1.150 167 S CA -0.477 57.709 58.200 -0.024 0.000 0.944 167 S CB 1.909 65.082 63.200 -0.046 0.000 1.071 167 S HN 1.056 nan 8.310 nan 0.000 0.479 168 V N 4.181 124.059 119.914 -0.059 0.000 2.407 168 V HA 0.546 4.666 4.120 0.000 0.000 0.291 168 V C -0.876 175.093 176.094 -0.208 0.000 1.018 168 V CA -0.452 61.742 62.300 -0.176 0.000 0.842 168 V CB 1.147 32.867 31.823 -0.171 0.000 0.996 168 V HN 0.804 nan 8.190 nan 0.000 0.426 169 I N 5.469 125.877 120.570 -0.271 0.000 2.420 169 I HA 0.424 4.594 4.170 0.000 0.000 0.282 169 I C -0.665 175.305 176.117 -0.245 0.000 1.019 169 I CA -0.129 61.069 61.300 -0.169 0.000 1.130 169 I CB 1.126 39.061 38.000 -0.109 0.000 1.262 169 I HN 0.380 nan 8.210 nan 0.000 0.454 170 F N 5.706 125.655 119.950 -0.000 0.000 2.445 170 F HA 0.237 4.764 4.527 0.000 0.000 0.359 170 F C 0.537 176.335 175.800 -0.003 0.000 1.101 170 F CA -0.555 57.449 58.000 0.006 0.000 1.177 170 F CB 0.688 39.694 39.000 0.009 0.000 1.110 170 F HN 0.067 nan 8.300 nan 0.000 0.522 171 V N 4.133 124.135 119.914 0.147 0.000 2.387 171 V HA 0.157 4.277 4.120 0.000 0.000 0.260 171 V C 0.301 176.472 176.094 0.128 0.000 1.054 171 V CA 0.189 62.557 62.300 0.114 0.000 0.967 171 V CB 0.430 32.327 31.823 0.124 0.000 1.036 171 V HN 0.951 nan 8.190 nan 0.000 0.481 172 S N 3.878 119.632 115.700 0.090 0.000 4.225 172 S HA 0.781 5.251 4.470 0.000 0.000 0.215 172 S C 0.108 174.712 174.600 0.006 0.000 1.051 172 S CA 0.295 58.514 58.200 0.032 0.000 1.729 172 S CB 1.745 64.941 63.200 -0.007 0.000 0.892 172 S HN 0.804 nan 8.310 nan 0.000 0.720 173 S N -1.086 114.587 115.700 -0.044 0.000 2.595 173 S HA 0.345 4.816 4.470 0.000 0.000 0.270 173 S C 0.687 175.259 174.600 -0.046 0.000 1.145 173 S CA 0.402 58.584 58.200 -0.029 0.000 0.825 173 S CB 0.596 63.766 63.200 -0.049 0.000 1.107 173 S HN 1.004 nan 8.310 nan 0.000 0.461 174 T N 0.151 114.701 114.554 -0.007 0.000 2.849 174 T HA -0.103 4.247 4.350 0.000 0.000 0.270 174 T C 1.812 176.504 174.700 -0.013 0.000 1.066 174 T CA 1.934 64.031 62.100 -0.005 0.000 1.130 174 T CB -1.146 67.738 68.868 0.025 0.000 0.864 174 T HN 1.323 nan 8.240 nan 0.000 0.481 175 V N -1.006 118.899 119.914 -0.014 0.000 3.573 175 V HA 0.488 4.608 4.120 0.000 0.000 0.270 175 V C 2.227 178.292 176.094 -0.048 0.000 1.221 175 V CA 0.579 62.882 62.300 0.005 0.000 1.163 175 V CB -1.104 30.738 31.823 0.033 0.000 0.847 175 V HN 0.475 nan 8.190 nan 0.000 0.468 176 G N 0.152 108.831 108.800 -0.202 0.000 2.813 176 G HA2 0.191 4.151 3.960 0.000 0.000 0.209 176 G HA3 0.191 4.151 3.960 0.000 0.000 0.209 176 G C 1.083 175.474 174.900 -0.848 0.000 1.150 176 G CA 0.450 45.285 45.100 -0.441 0.000 0.785 176 G HN 0.568 nan 8.290 nan 0.000 0.535 177 L N -1.126 119.845 121.223 -0.420 0.000 3.086 177 L HA 0.486 4.826 4.340 0.000 0.000 0.274 177 L C 0.607 177.469 176.870 -0.014 0.000 1.184 177 L CA -0.103 54.581 54.840 -0.260 0.000 1.002 177 L CB 0.533 42.512 42.059 -0.134 0.000 1.383 177 L HN -0.081 nan 8.230 nan 0.000 0.582 178 R N -0.496 120.077 120.500 0.122 0.000 2.752 178 R HA 0.500 4.840 4.340 0.000 0.000 0.271 178 R C -0.561 175.885 176.300 0.242 0.000 1.026 178 R CA -0.447 55.758 56.100 0.176 0.000 0.901 178 R CB 1.558 31.917 30.300 0.099 0.000 1.243 178 R HN -0.016 nan 8.270 nan 0.000 0.463 179 G N -0.196 108.689 108.800 0.143 0.000 2.572 179 G HA2 0.506 4.466 3.960 0.000 0.000 0.261 179 G HA3 0.506 4.466 3.960 0.000 0.000 0.261 179 G C -0.860 174.115 174.900 0.125 0.000 1.197 179 G CA -0.132 45.028 45.100 0.100 0.000 0.870 179 G HN 0.507 nan 8.290 nan 0.000 0.548 180 A N 2.201 125.099 122.820 0.129 0.000 2.745 180 A HA 0.654 4.974 4.320 0.000 0.000 0.301 180 A C -2.455 175.231 177.584 0.169 0.000 1.188 180 A CA -1.193 50.952 52.037 0.179 0.000 0.746 180 A CB 1.304 20.432 19.000 0.214 0.000 1.207 180 A HN 0.526 nan 8.150 nan 0.000 0.432 181 P HA 0.247 nan 4.420 nan 0.000 0.265 181 P C 1.033 178.409 177.300 0.127 0.000 1.193 181 P CA 1.781 64.964 63.100 0.138 0.000 0.765 181 P CB 0.966 32.747 31.700 0.136 0.000 0.823 182 G N 2.753 111.602 108.800 0.082 0.000 2.184 182 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 182 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 182 G C 0.360 175.295 174.900 0.059 0.000 0.975 182 G CA 0.115 45.235 45.100 0.032 0.000 0.642 182 G HN 0.614 nan 8.290 nan 0.000 0.536 183 Q N -0.358 119.520 119.800 0.130 0.000 2.063 183 Q HA 0.226 4.566 4.340 0.000 0.000 0.258 183 Q C 1.768 177.900 176.000 0.220 0.000 0.855 183 Q CA 0.538 56.467 55.803 0.210 0.000 1.057 183 Q CB 0.630 29.487 28.738 0.197 0.000 1.267 183 Q HN 0.619 nan 8.270 nan 0.000 0.419 184 S N 0.145 115.955 115.700 0.184 0.000 2.383 184 S HA -0.243 4.227 4.470 0.000 0.000 0.229 184 S C 1.868 176.453 174.600 -0.024 0.000 1.030 184 S CA 1.725 60.004 58.200 0.132 0.000 1.002 184 S CB -0.465 62.864 63.200 0.214 0.000 0.829 184 S HN 0.642 nan 8.310 nan 0.000 0.467 185 H N 0.314 119.007 119.070 -0.627 0.000 2.357 185 H HA -0.085 4.471 4.556 0.000 0.000 0.301 185 H C 2.052 177.103 175.328 -0.460 0.000 1.082 185 H CA 1.599 56.876 56.048 -1.285 0.000 1.342 185 H CB -1.454 27.182 29.762 -1.877 0.000 1.389 185 H HN 0.538 nan 8.280 nan 0.000 0.511 186 Y N 2.134 122.007 120.300 -0.712 0.000 2.163 186 Y HA 0.026 4.577 4.550 0.000 0.000 0.288 186 Y C 2.928 178.733 175.900 -0.159 0.000 1.136 186 Y CA 1.694 59.524 58.100 -0.451 0.000 1.147 186 Y CB -0.798 37.419 38.460 -0.405 0.000 0.987 186 Y HN 0.303 nan 8.280 nan 0.000 0.509 187 A N 0.417 123.160 122.820 -0.128 0.000 1.930 187 A HA -0.060 4.260 4.320 0.000 0.000 0.217 187 A C 2.437 180.023 177.584 0.005 0.000 1.175 187 A CA 1.771 53.770 52.037 -0.063 0.000 0.627 187 A CB -1.443 17.582 19.000 0.041 0.000 0.815 187 A HN 0.578 nan 8.150 nan 0.000 0.443 188 A N 0.348 123.150 122.820 -0.030 0.000 1.933 188 A HA -0.116 4.204 4.320 0.000 0.000 0.218 188 A C 2.542 180.158 177.584 0.053 0.000 1.175 188 A CA 2.414 54.480 52.037 0.048 0.000 0.628 188 A CB -0.957 18.181 19.000 0.230 0.000 0.814 188 A HN 0.999 nan 8.150 nan 0.000 0.444 189 S N -0.436 115.245 115.700 -0.031 0.000 2.368 189 S HA -0.144 4.326 4.470 0.000 0.000 0.224 189 S C 1.865 176.425 174.600 -0.067 0.000 1.029 189 S CA 1.400 59.580 58.200 -0.033 0.000 0.988 189 S CB -0.238 62.931 63.200 -0.053 0.000 0.838 189 S HN 0.425 nan 8.310 nan 0.000 0.462 190 K N 0.621 120.928 120.400 -0.155 0.000 2.167 190 K HA 0.066 4.386 4.320 0.000 0.000 0.203 190 K C 2.003 178.533 176.600 -0.117 0.000 1.052 190 K CA 1.189 57.371 56.287 -0.176 0.000 0.956 190 K CB -0.805 31.497 32.500 -0.330 0.000 0.735 190 K HN 0.571 nan 8.250 nan 0.000 0.451 191 H N 0.187 119.182 119.070 -0.125 0.000 2.352 191 H HA -0.082 4.474 4.556 0.000 0.000 0.299 191 H C 2.113 177.392 175.328 -0.083 0.000 1.097 191 H CA 1.899 57.898 56.048 -0.082 0.000 1.311 191 H CB -0.522 29.214 29.762 -0.044 0.000 1.377 191 H HN 0.366 nan 8.280 nan 0.000 0.504 192 G N -0.134 108.697 108.800 0.052 0.000 2.440 192 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 192 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 192 G C 1.878 176.723 174.900 -0.092 0.000 1.154 192 G CA 1.201 46.295 45.100 -0.009 0.000 0.767 192 G HN 0.314 nan 8.290 nan 0.000 0.552 193 V N 0.684 120.519 119.914 -0.131 0.000 2.332 193 V HA -0.228 3.892 4.120 0.000 0.000 0.248 193 V C 3.052 178.917 176.094 -0.381 0.000 1.055 193 V CA 2.042 64.183 62.300 -0.265 0.000 1.038 193 V CB -0.414 31.297 31.823 -0.187 0.000 0.651 193 V HN 0.337 nan 8.190 nan 0.000 0.450 194 Q N 0.237 119.886 119.800 -0.252 0.000 2.135 194 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 194 Q C 2.409 178.295 176.000 -0.189 0.000 0.981 194 Q CA 1.977 57.647 55.803 -0.222 0.000 0.856 194 Q CB -1.017 27.610 28.738 -0.186 0.000 0.902 194 Q HN 0.687 nan 8.270 nan 0.000 0.425 195 G N 1.008 109.722 108.800 -0.142 0.000 2.408 195 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 195 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 195 G C 1.495 176.321 174.900 -0.124 0.000 1.150 195 G CA 0.734 45.773 45.100 -0.102 0.000 0.776 195 G HN 0.325 nan 8.290 nan 0.000 0.542 196 L N 0.376 121.490 121.223 -0.181 0.000 2.017 196 L HA 0.052 4.392 4.340 0.000 0.000 0.208 196 L C 2.575 179.324 176.870 -0.201 0.000 1.073 196 L CA 1.874 56.613 54.840 -0.169 0.000 0.745 196 L CB -0.462 41.472 42.059 -0.208 0.000 0.894 196 L HN 0.197 nan 8.230 nan 0.000 0.432 197 M N -0.727 118.620 119.600 -0.422 0.000 2.082 197 M HA -0.260 4.220 4.480 0.000 0.000 0.258 197 M C 2.323 178.573 176.300 -0.082 0.000 1.071 197 M CA 2.179 57.313 55.300 -0.277 0.000 1.103 197 M CB -0.737 31.661 32.600 -0.337 0.000 1.307 197 M HN 0.396 nan 8.290 nan 0.000 0.409 198 L N -0.532 120.628 121.223 -0.106 0.000 2.042 198 L HA -0.234 4.106 4.340 0.000 0.000 0.210 198 L C 2.437 179.284 176.870 -0.039 0.000 1.076 198 L CA 1.408 56.203 54.840 -0.075 0.000 0.749 198 L CB -0.716 41.302 42.059 -0.068 0.000 0.893 198 L HN 0.335 nan 8.230 nan 0.000 0.432 199 S N 0.011 115.695 115.700 -0.028 0.000 2.355 199 S HA -0.175 4.295 4.470 0.000 0.000 0.222 199 S C 1.830 176.456 174.600 0.045 0.000 1.031 199 S CA 1.196 59.399 58.200 0.004 0.000 0.993 199 S CB -0.375 62.823 63.200 -0.003 0.000 0.859 199 S HN 0.242 nan 8.310 nan 0.000 0.453 200 L N 2.197 123.463 121.223 0.072 0.000 2.042 200 L HA -0.034 4.306 4.340 0.000 0.000 0.210 200 L C 2.359 179.311 176.870 0.137 0.000 1.076 200 L CA 1.887 56.810 54.840 0.137 0.000 0.749 200 L CB -1.133 41.058 42.059 0.219 0.000 0.893 200 L HN 0.256 nan 8.230 nan 0.000 0.432 201 A N -0.566 122.297 122.820 0.072 0.000 1.948 201 A HA -0.258 4.062 4.320 0.000 0.000 0.220 201 A C 2.140 179.832 177.584 0.180 0.000 1.177 201 A CA 2.091 54.135 52.037 0.013 0.000 0.636 201 A CB -0.829 17.956 19.000 -0.359 0.000 0.815 201 A HN 0.688 nan 8.150 nan 0.000 0.449 202 N N -0.663 118.092 118.700 0.093 0.000 2.331 202 N HA -0.096 4.645 4.740 0.000 0.000 0.180 202 N C 1.540 177.101 175.510 0.084 0.000 1.019 202 N CA 1.283 54.386 53.050 0.088 0.000 0.881 202 N CB -0.082 38.432 38.487 0.045 0.000 0.972 202 N HN 0.686 nan 8.380 nan 0.000 0.435 203 E N 0.279 120.539 120.200 0.099 0.000 2.086 203 E HA -0.049 4.301 4.350 0.000 0.000 0.190 203 E C 1.714 178.377 176.600 0.105 0.000 0.975 203 E CA 0.790 57.247 56.400 0.095 0.000 0.813 203 E CB 0.306 30.076 29.700 0.116 0.000 0.768 203 E HN 0.206 nan 8.360 nan 0.000 0.457 204 V N -2.544 117.464 119.914 0.157 0.000 3.528 204 V HA 0.382 4.502 4.120 0.000 0.000 0.294 204 V C 1.695 177.851 176.094 0.105 0.000 1.404 204 V CA 0.503 62.924 62.300 0.202 0.000 1.065 204 V CB 0.210 32.190 31.823 0.261 0.000 0.904 204 V HN 0.169 nan 8.190 nan 0.000 0.435 205 G N 2.890 111.740 108.800 0.084 0.000 2.469 205 G HA2 -0.322 3.639 3.960 0.000 0.000 0.219 205 G HA3 -0.322 3.639 3.960 0.000 0.000 0.219 205 G C 1.614 176.418 174.900 -0.159 0.000 1.150 205 G CA 1.393 46.423 45.100 -0.116 0.000 0.763 205 G HN 0.757 nan 8.290 nan 0.000 0.561 206 R N -0.602 119.789 120.500 -0.182 0.000 2.193 206 R HA -0.037 4.303 4.340 0.000 0.000 0.229 206 R C 1.565 177.710 176.300 -0.258 0.000 1.110 206 R CA 1.405 57.358 56.100 -0.243 0.000 0.988 206 R CB -0.594 29.524 30.300 -0.303 0.000 0.871 206 R HN 0.356 nan 8.270 nan 0.000 0.458 207 H N 0.698 119.754 119.070 -0.024 0.000 2.533 207 H HA 0.076 4.632 4.556 0.000 0.000 0.271 207 H C 0.159 175.469 175.328 -0.030 0.000 1.000 207 H CA 0.202 56.239 56.048 -0.018 0.000 1.149 207 H CB -0.069 29.691 29.762 -0.003 0.000 1.375 207 H HN 0.277 nan 8.280 nan 0.000 0.582 208 N N 0.540 119.249 118.700 0.015 0.000 2.725 208 N HA -0.191 4.549 4.740 0.000 0.000 0.249 208 N C -0.882 174.630 175.510 0.002 0.000 1.103 208 N CA 0.225 53.266 53.050 -0.015 0.000 0.707 208 N CB -1.738 36.755 38.487 0.009 0.000 1.043 208 N HN 0.365 nan 8.380 nan 0.000 0.553 209 I N 1.103 121.688 120.570 0.026 0.000 2.307 209 I HA 0.234 4.405 4.170 0.000 0.000 0.289 209 I C 0.587 176.748 176.117 0.074 0.000 1.021 209 I CA -0.702 60.632 61.300 0.057 0.000 1.224 209 I CB 0.824 38.885 38.000 0.101 0.000 1.376 209 I HN -0.021 nan 8.210 nan 0.000 0.470 210 R N 4.706 125.257 120.500 0.084 0.000 2.357 210 R HA 0.582 4.922 4.340 0.000 0.000 0.296 210 R C -0.989 175.464 176.300 0.254 0.000 1.052 210 R CA -0.310 55.929 56.100 0.231 0.000 0.988 210 R CB 1.190 31.571 30.300 0.134 0.000 1.025 210 R HN 0.347 nan 8.270 nan 0.000 0.469 211 V N 3.739 123.858 119.914 0.341 0.000 2.525 211 V HA 0.502 4.622 4.120 0.000 0.000 0.299 211 V C -0.513 175.630 176.094 0.081 0.000 1.034 211 V CA -0.871 61.526 62.300 0.161 0.000 0.863 211 V CB 1.639 33.569 31.823 0.179 0.000 0.999 211 V HN 0.797 nan 8.190 nan 0.000 0.423 212 N N 1.701 120.481 118.700 0.134 0.000 2.732 212 N HA 0.597 5.337 4.740 0.000 0.000 0.259 212 N C -1.088 174.539 175.510 0.193 0.000 1.402 212 N CA -0.564 52.555 53.050 0.115 0.000 0.829 212 N CB 2.569 41.108 38.487 0.086 0.000 1.495 212 N HN 0.725 nan 8.380 nan 0.000 0.511 213 S N -0.974 114.809 115.700 0.137 0.000 2.536 213 S HA 0.676 5.146 4.470 0.000 0.000 0.298 213 S C -0.246 174.407 174.600 0.089 0.000 1.083 213 S CA -0.703 57.582 58.200 0.142 0.000 0.995 213 S CB 1.348 64.604 63.200 0.094 0.000 1.058 213 S HN 0.395 nan 8.310 nan 0.000 0.488 214 V N 0.296 120.259 119.914 0.082 0.000 2.532 214 V HA 0.716 4.836 4.120 0.000 0.000 0.295 214 V C -0.971 175.153 176.094 0.050 0.000 1.041 214 V CA -0.805 61.532 62.300 0.062 0.000 0.926 214 V CB 0.878 32.735 31.823 0.058 0.000 0.992 214 V HN 0.894 nan 8.190 nan 0.000 0.457 215 N N 4.949 123.670 118.700 0.034 0.000 2.746 215 N HA 0.480 5.220 4.740 0.000 0.000 0.250 215 N C -3.000 172.522 175.510 0.021 0.000 1.146 215 N CA -1.044 52.015 53.050 0.016 0.000 0.828 215 N CB 1.786 40.267 38.487 -0.009 0.000 1.158 215 N HN 0.595 nan 8.380 nan 0.000 0.519 216 P HA 0.219 nan 4.420 nan 0.000 0.277 216 P C 0.462 177.776 177.300 0.024 0.000 1.240 216 P CA -0.140 62.978 63.100 0.029 0.000 0.798 216 P CB 1.254 32.975 31.700 0.035 0.000 0.979 217 G N 0.869 109.679 108.800 0.017 0.000 2.975 217 G HA2 0.448 4.408 3.960 0.000 0.000 0.159 217 G HA3 0.448 4.408 3.960 0.000 0.000 0.159 217 G C -0.398 174.484 174.900 -0.030 0.000 1.525 217 G CA -0.335 44.773 45.100 0.013 0.000 1.075 217 G HN 0.622 nan 8.290 nan 0.000 0.574 218 A N -0.954 121.813 122.820 -0.087 0.000 2.524 218 A HA 0.488 4.809 4.320 0.000 0.000 0.250 218 A C -0.152 177.360 177.584 -0.121 0.000 1.078 218 A CA 0.074 51.961 52.037 -0.251 0.000 0.761 218 A CB -0.039 18.623 19.000 -0.563 0.000 1.012 218 A HN 0.694 nan 8.150 nan 0.000 0.500 219 V N 2.542 122.336 119.914 -0.200 0.000 2.864 219 V HA 0.253 4.373 4.120 0.000 0.000 0.314 219 V C 0.422 176.266 176.094 -0.417 0.000 1.073 219 V CA -0.981 61.209 62.300 -0.184 0.000 0.956 219 V CB 1.965 33.709 31.823 -0.131 0.000 1.023 219 V HN 0.912 nan 8.190 nan 0.000 0.435 220 N N 3.292 121.710 118.700 -0.470 0.000 2.819 220 N HA 0.166 4.906 4.740 0.000 0.000 0.284 220 N C -0.211 175.044 175.510 -0.425 0.000 1.196 220 N CA 0.188 52.812 53.050 -0.710 0.000 1.114 220 N CB -0.242 37.919 38.487 -0.545 0.000 1.437 220 N HN 1.004 nan 8.380 nan 0.000 0.518 221 T N -2.958 111.353 114.554 -0.405 0.000 2.896 221 T HA 0.537 4.887 4.350 0.000 0.000 0.297 221 T C 1.162 175.684 174.700 -0.297 0.000 1.108 221 T CA -0.175 61.751 62.100 -0.291 0.000 1.004 221 T CB 1.065 69.785 68.868 -0.245 0.000 1.159 221 T HN 0.124 nan 8.240 nan 0.000 0.499 222 E N 1.288 121.354 120.200 -0.222 0.000 2.070 222 E HA -0.204 4.146 4.350 0.000 0.000 0.197 222 E C 1.966 178.358 176.600 -0.347 0.000 1.004 222 E CA 2.125 58.416 56.400 -0.182 0.000 0.805 222 E CB -0.848 28.822 29.700 -0.050 0.000 0.744 222 E HN 0.862 nan 8.360 nan 0.000 0.451 223 M N -0.025 119.212 119.600 -0.605 0.000 2.108 223 M HA -0.043 4.437 4.480 0.000 0.000 0.261 223 M C 2.578 178.494 176.300 -0.640 0.000 1.066 223 M CA 2.290 56.887 55.300 -1.173 0.000 1.107 223 M CB -0.120 31.893 32.600 -0.979 0.000 1.356 223 M HN 0.385 nan 8.290 nan 0.000 0.406 224 A N -0.046 122.527 122.820 -0.411 0.000 2.066 224 A HA 0.058 4.378 4.320 0.000 0.000 0.218 224 A C 1.702 179.159 177.584 -0.211 0.000 1.157 224 A CA 0.909 52.772 52.037 -0.291 0.000 0.670 224 A CB -0.375 18.443 19.000 -0.303 0.000 0.804 224 A HN 0.625 nan 8.150 nan 0.000 0.453 225 L N -0.146 120.943 121.223 -0.223 0.000 3.016 225 L HA 0.137 4.477 4.340 0.000 0.000 0.267 225 L C 0.147 177.006 176.870 -0.018 0.000 1.182 225 L CA -0.255 54.520 54.840 -0.109 0.000 0.997 225 L CB -0.577 41.313 42.059 -0.281 0.000 1.354 225 L HN 0.514 nan 8.230 nan 0.000 0.569 226 N N -0.014 118.664 118.700 -0.036 0.000 2.415 226 N HA 0.058 4.798 4.740 0.000 0.000 0.248 226 N C 1.123 176.667 175.510 0.057 0.000 1.271 226 N CA 0.725 53.790 53.050 0.025 0.000 0.913 226 N CB 0.601 39.138 38.487 0.082 0.000 1.129 226 N HN 0.116 nan 8.380 nan 0.000 0.444 227 E N 0.270 120.503 120.200 0.054 0.000 2.110 227 E HA -0.196 4.154 4.350 0.000 0.000 0.193 227 E C 2.168 178.790 176.600 0.037 0.000 0.988 227 E CA 2.259 58.689 56.400 0.050 0.000 0.804 227 E CB -1.439 28.285 29.700 0.039 0.000 0.745 227 E HN 0.859 nan 8.360 nan 0.000 0.458 228 K N 0.298 120.717 120.400 0.031 0.000 2.026 228 K HA 0.108 4.428 4.320 0.000 0.000 0.208 228 K C 2.382 178.969 176.600 -0.021 0.000 1.048 228 K CA 1.627 57.919 56.287 0.007 0.000 0.929 228 K CB -1.126 31.380 32.500 0.011 0.000 0.713 228 K HN 0.483 nan 8.250 nan 0.000 0.439 229 L N 0.673 121.887 121.223 -0.014 0.000 2.017 229 L HA -0.023 4.317 4.340 0.000 0.000 0.208 229 L C 2.482 179.323 176.870 -0.048 0.000 1.073 229 L CA 1.656 56.452 54.840 -0.073 0.000 0.745 229 L CB -0.360 41.689 42.059 -0.017 0.000 0.894 229 L HN 0.427 nan 8.230 nan 0.000 0.432 230 L N -0.113 121.161 121.223 0.083 0.000 2.079 230 L HA -0.260 4.080 4.340 0.000 0.000 0.210 230 L C 3.009 179.922 176.870 0.071 0.000 1.081 230 L CA 1.927 56.850 54.840 0.138 0.000 0.752 230 L CB -1.331 40.807 42.059 0.132 0.000 0.896 230 L HN 0.404 nan 8.230 nan 0.000 0.433 231 K N 0.234 120.646 120.400 0.021 0.000 2.057 231 K HA -0.214 4.106 4.320 0.000 0.000 0.207 231 K C 1.947 178.535 176.600 -0.021 0.000 1.049 231 K CA 1.957 58.247 56.287 0.005 0.000 0.931 231 K CB -0.920 31.578 32.500 -0.004 0.000 0.714 231 K HN 0.397 nan 8.250 nan 0.000 0.440 232 M N -0.972 118.569 119.600 -0.098 0.000 2.159 232 M HA -0.040 4.440 4.480 0.000 0.000 0.263 232 M C 1.683 177.920 176.300 -0.105 0.000 1.063 232 M CA 1.914 57.117 55.300 -0.162 0.000 1.110 232 M CB -0.088 32.322 32.600 -0.316 0.000 1.374 232 M HN 0.343 nan 8.290 nan 0.000 0.411 233 F N 0.317 120.264 119.950 -0.006 0.000 2.367 233 F HA 0.139 4.666 4.527 0.000 0.000 0.298 233 F C 0.860 176.630 175.800 -0.051 0.000 1.094 233 F CA 0.717 58.695 58.000 -0.035 0.000 1.409 233 F CB -0.057 38.894 39.000 -0.083 0.000 1.064 233 F HN 0.054 nan 8.300 nan 0.000 0.528 234 L N 1.335 122.634 121.223 0.127 0.000 2.732 234 L HA 0.253 4.593 4.340 0.000 0.000 0.246 234 L C -1.613 175.279 176.870 0.037 0.000 1.407 234 L CA -1.130 53.745 54.840 0.059 0.000 0.861 234 L CB 0.802 42.883 42.059 0.036 0.000 1.161 234 L HN -0.192 nan 8.230 nan 0.000 0.510 235 P HA -0.172 nan 4.420 nan 0.000 0.222 235 P C 1.477 178.786 177.300 0.015 0.000 1.147 235 P CA 1.630 64.742 63.100 0.020 0.000 0.790 235 P CB -0.035 31.676 31.700 0.018 0.000 0.780 236 H N -0.769 118.311 119.070 0.016 0.000 2.563 236 H HA 0.276 4.832 4.556 0.000 0.000 0.272 236 H C 1.161 176.496 175.328 0.012 0.000 1.005 236 H CA 0.340 56.395 56.048 0.012 0.000 1.171 236 H CB -0.842 28.925 29.762 0.010 0.000 1.351 236 H HN 0.132 nan 8.280 nan 0.000 0.602 242 R N 0.207 120.784 120.500 0.128 0.000 2.070 242 R HA 0.214 4.554 4.340 0.000 0.000 0.233 242 R C 2.815 179.263 176.300 0.247 0.000 1.137 242 R CA 3.488 59.713 56.100 0.208 0.000 0.945 242 R CB -2.270 28.146 30.300 0.193 0.000 0.845 242 R HN 1.259 nan 8.270 nan 0.000 0.430 243 E N 1.919 122.211 120.200 0.154 0.000 2.130 243 E HA -0.257 4.093 4.350 0.000 0.000 0.196 243 E C 1.938 178.590 176.600 0.087 0.000 0.998 243 E CA 1.527 57.989 56.400 0.104 0.000 0.806 243 E CB -0.712 29.025 29.700 0.062 0.000 0.738 243 E HN 0.748 nan 8.360 nan 0.000 0.459 244 D N -0.024 120.429 120.400 0.088 0.000 2.097 244 D HA -0.052 4.588 4.640 0.000 0.000 0.195 244 D C 2.327 178.676 176.300 0.080 0.000 0.989 244 D CA 1.715 55.752 54.000 0.063 0.000 0.827 244 D CB -0.557 40.276 40.800 0.054 0.000 0.966 244 D HN 0.509 nan 8.370 nan 0.000 0.456 245 A N 1.336 124.269 122.820 0.189 0.000 1.883 245 A HA -0.133 4.187 4.320 0.000 0.000 0.217 245 A C 2.351 180.171 177.584 0.394 0.000 1.186 245 A CA 2.615 54.860 52.037 0.348 0.000 0.624 245 A CB -0.805 18.544 19.000 0.581 0.000 0.822 245 A HN 0.259 nan 8.150 nan 0.000 0.444 246 A N -1.146 121.837 122.820 0.272 0.000 1.969 246 A HA 0.151 4.471 4.320 0.000 0.000 0.218 246 A C 2.107 179.646 177.584 -0.075 0.000 1.169 246 A CA 2.131 54.119 52.037 -0.081 0.000 0.635 246 A CB -0.881 17.951 19.000 -0.279 0.000 0.810 246 A HN 0.754 nan 8.150 nan 0.000 0.445 247 E N -0.304 119.877 120.200 -0.031 0.000 2.112 247 E HA 0.043 4.393 4.350 0.000 0.000 0.190 247 E C 1.943 178.500 176.600 -0.072 0.000 0.979 247 E CA 1.256 57.625 56.400 -0.053 0.000 0.814 247 E CB -0.763 28.916 29.700 -0.035 0.000 0.762 247 E HN 0.635 nan 8.360 nan 0.000 0.460 248 L N -1.027 120.131 121.223 -0.108 0.000 2.007 248 L HA 0.079 4.419 4.340 0.000 0.000 0.205 248 L C 2.372 179.123 176.870 -0.199 0.000 1.073 248 L CA 1.908 56.618 54.840 -0.216 0.000 0.744 248 L CB -0.418 41.407 42.059 -0.390 0.000 0.898 248 L HN 0.279 nan 8.230 nan 0.000 0.435 249 F N 0.061 119.999 119.950 -0.020 0.000 2.216 249 F HA -0.145 4.382 4.527 0.000 0.000 0.300 249 F C 2.707 178.464 175.800 -0.071 0.000 1.085 249 F CA 1.390 59.380 58.000 -0.018 0.000 1.326 249 F CB -1.215 37.861 39.000 0.127 0.000 1.027 249 F HN 0.073 nan 8.300 nan 0.000 0.497 250 S N -0.524 115.199 115.700 0.038 0.000 2.420 250 S HA -0.251 4.219 4.470 0.000 0.000 0.237 250 S C 1.867 176.450 174.600 -0.028 0.000 1.023 250 S CA 1.165 59.337 58.200 -0.047 0.000 0.991 250 S CB -0.402 62.738 63.200 -0.101 0.000 0.792 250 S HN 0.523 nan 8.310 nan 0.000 0.488 251 Q N -0.003 119.782 119.800 -0.026 0.000 2.369 251 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 251 Q C 1.783 177.774 176.000 -0.014 0.000 0.963 251 Q CA 0.646 56.431 55.803 -0.031 0.000 0.894 251 Q CB -0.110 28.598 28.738 -0.050 0.000 0.965 251 Q HN 0.504 nan 8.270 nan 0.000 0.475 252 L N 0.212 121.443 121.223 0.013 0.000 2.249 252 L HA 0.046 4.386 4.340 0.000 0.000 0.207 252 L C 1.239 178.124 176.870 0.024 0.000 1.090 252 L CA 0.351 55.208 54.840 0.027 0.000 0.802 252 L CB -0.187 41.919 42.059 0.078 0.000 0.947 252 L HN 0.172 nan 8.230 nan 0.000 0.453 253 T N -2.311 112.255 114.554 0.020 0.000 2.909 253 T HA 0.344 4.694 4.350 0.000 0.000 0.289 253 T C 1.011 175.705 174.700 -0.010 0.000 1.005 253 T CA -0.539 61.563 62.100 0.004 0.000 1.084 253 T CB 1.828 70.692 68.868 -0.006 0.000 0.975 253 T HN 0.001 nan 8.240 nan 0.000 0.509 254 L N 1.035 122.251 121.223 -0.010 0.000 2.202 254 L HA 0.260 4.600 4.340 0.000 0.000 0.205 254 L C 1.114 177.971 176.870 -0.022 0.000 1.083 254 L CA 0.247 55.078 54.840 -0.015 0.000 0.790 254 L CB -0.358 41.694 42.059 -0.011 0.000 0.942 254 L HN 0.535 nan 8.230 nan 0.000 0.452 255 L N 1.398 122.607 121.223 -0.023 0.000 2.473 255 L HA 0.103 4.444 4.340 0.000 0.000 0.268 255 L C -1.721 175.124 176.870 -0.043 0.000 1.215 255 L CA -1.378 53.444 54.840 -0.030 0.000 0.823 255 L CB -0.174 41.868 42.059 -0.028 0.000 1.099 255 L HN -0.100 nan 8.230 nan 0.000 0.483 256 P HA 0.199 nan 4.420 nan 0.000 0.214 256 P C -0.876 176.370 177.300 -0.091 0.000 1.826 256 P CA 0.187 63.249 63.100 -0.064 0.000 0.977 256 P CB -0.447 31.221 31.700 -0.052 0.000 1.930 257 I N -2.179 118.325 120.570 -0.111 0.000 2.865 257 I HA 0.573 4.743 4.170 0.000 0.000 0.302 257 I C -2.206 173.759 176.117 -0.253 0.000 1.140 257 I CA -3.218 57.976 61.300 -0.176 0.000 1.021 257 I CB 2.937 40.864 38.000 -0.122 0.000 1.233 257 I HN -0.357 nan 8.210 nan 0.000 0.427 258 P HA 0.124 nan 4.420 nan 0.000 0.230 258 P C -0.956 176.107 177.300 -0.395 0.000 1.168 258 P CA 1.058 63.755 63.100 -0.670 0.000 0.793 258 P CB 0.027 30.844 31.700 -1.472 0.000 0.851 259 W N -1.653 119.630 121.300 -0.029 0.000 3.079 259 W HA 0.400 5.060 4.660 0.000 0.000 0.329 259 W C -1.328 175.153 176.519 -0.064 0.000 1.181 259 W CA -1.558 55.733 57.345 -0.089 0.000 1.160 259 W CB -0.233 29.130 29.460 -0.162 0.000 1.423 259 W HN -0.169 nan 8.180 nan 0.000 0.566 260 V N -0.567 119.494 119.914 0.246 0.000 3.036 260 V HA 0.664 4.785 4.120 0.000 0.000 0.308 260 V C 0.170 176.363 176.094 0.165 0.000 1.070 260 V CA -0.542 61.852 62.300 0.157 0.000 1.056 260 V CB 1.270 33.137 31.823 0.073 0.000 1.084 260 V HN 0.570 nan 8.190 nan 0.000 0.471 261 E N 2.932 123.196 120.200 0.108 0.000 2.283 261 E HA 0.353 4.703 4.350 0.000 0.000 0.267 261 E C -1.827 174.774 176.600 0.002 0.000 1.045 261 E CA -2.328 54.101 56.400 0.048 0.000 0.884 261 E CB 1.210 30.942 29.700 0.054 0.000 1.106 261 E HN 0.585 nan 8.360 nan 0.000 0.408 262 P HA -0.135 nan 4.420 nan 0.000 0.218 262 P C 0.575 177.867 177.300 -0.013 0.000 1.149 262 P CA 1.162 64.230 63.100 -0.052 0.000 0.817 262 P CB 0.446 32.080 31.700 -0.111 0.000 0.785 263 E N 0.024 120.222 120.200 -0.004 0.000 2.209 263 E HA -0.169 4.181 4.350 0.000 0.000 0.196 263 E C 1.767 178.392 176.600 0.042 0.000 0.993 263 E CA 1.167 57.579 56.400 0.020 0.000 0.819 263 E CB -0.680 29.029 29.700 0.015 0.000 0.745 263 E HN 0.374 nan 8.360 nan 0.000 0.477 264 D N -0.521 119.903 120.400 0.040 0.000 2.162 264 D HA -0.069 4.571 4.640 0.000 0.000 0.203 264 D C 1.893 178.229 176.300 0.059 0.000 0.967 264 D CA 0.789 54.813 54.000 0.041 0.000 0.840 264 D CB 0.155 40.976 40.800 0.034 0.000 0.972 264 D HN 0.093 nan 8.370 nan 0.000 0.482 265 V N 1.081 121.044 119.914 0.080 0.000 2.427 265 V HA -0.165 3.955 4.120 0.000 0.000 0.248 265 V C 2.502 178.694 176.094 0.164 0.000 1.051 265 V CA 1.340 63.712 62.300 0.121 0.000 1.048 265 V CB -0.418 31.500 31.823 0.158 0.000 0.666 265 V HN 0.094 nan 8.190 nan 0.000 0.456 266 S N 0.584 116.407 115.700 0.205 0.000 2.402 266 S HA -0.139 4.331 4.470 0.000 0.000 0.229 266 S C 1.886 176.566 174.600 0.134 0.000 1.021 266 S CA 1.128 59.485 58.200 0.261 0.000 0.974 266 S CB -0.407 62.948 63.200 0.257 0.000 0.800 266 S HN 0.610 nan 8.310 nan 0.000 0.484 267 N N 2.340 121.100 118.700 0.101 0.000 2.120 267 N HA -0.025 4.715 4.740 0.000 0.000 0.188 267 N C 1.815 177.397 175.510 0.119 0.000 1.024 267 N CA 1.325 54.429 53.050 0.089 0.000 0.852 267 N CB -0.683 37.835 38.487 0.052 0.000 1.003 267 N HN 0.422 nan 8.380 nan 0.000 0.424 268 A N 0.799 123.682 122.820 0.105 0.000 1.877 268 A HA -0.085 4.235 4.320 0.000 0.000 0.216 268 A C 2.528 180.212 177.584 0.168 0.000 1.186 268 A CA 1.416 53.539 52.037 0.144 0.000 0.620 268 A CB -0.849 18.209 19.000 0.098 0.000 0.822 268 A HN 0.100 nan 8.150 nan 0.000 0.443 269 V N -0.078 119.882 119.914 0.077 0.000 2.295 269 V HA -0.270 3.851 4.120 0.000 0.000 0.246 269 V C 3.076 179.188 176.094 0.031 0.000 1.049 269 V CA 2.059 64.360 62.300 0.002 0.000 1.024 269 V CB -1.315 30.415 31.823 -0.154 0.000 0.648 269 V HN 0.621 nan 8.190 nan 0.000 0.447 270 A N -1.113 121.746 122.820 0.064 0.000 1.940 270 A HA -0.290 4.030 4.320 0.000 0.000 0.219 270 A C 1.955 179.599 177.584 0.100 0.000 1.176 270 A CA 2.059 54.136 52.037 0.065 0.000 0.631 270 A CB -0.895 18.152 19.000 0.078 0.000 0.814 270 A HN 0.751 nan 8.150 nan 0.000 0.446 271 W N 0.494 121.786 121.300 -0.014 0.000 2.381 271 W HA -0.091 4.569 4.660 0.000 0.000 0.301 271 W C 1.705 178.215 176.519 -0.016 0.000 1.205 271 W CA 1.678 59.015 57.345 -0.013 0.000 1.285 271 W CB -0.384 29.072 29.460 -0.007 0.000 1.133 271 W HN 0.239 nan 8.180 nan 0.000 0.521 272 L N 0.720 121.933 121.223 -0.016 0.000 2.131 272 L HA -0.170 4.170 4.340 0.000 0.000 0.210 272 L C 2.526 179.258 176.870 -0.230 0.000 1.092 272 L CA 1.346 56.064 54.840 -0.203 0.000 0.759 272 L CB -1.082 40.975 42.059 -0.004 0.000 0.903 272 L HN 0.106 nan 8.230 nan 0.000 0.435 273 A N -0.781 121.951 122.820 -0.147 0.000 2.206 273 A HA 0.017 4.337 4.320 0.000 0.000 0.211 273 A C 1.290 178.778 177.584 -0.160 0.000 1.158 273 A CA 0.668 52.630 52.037 -0.126 0.000 0.761 273 A CB -0.370 18.585 19.000 -0.076 0.000 0.801 273 A HN 0.440 nan 8.150 nan 0.000 0.473 274 S N -1.086 114.470 115.700 -0.239 0.000 2.687 274 S HA 0.353 4.824 4.470 0.000 0.000 0.283 274 S C 0.148 174.576 174.600 -0.286 0.000 1.170 274 S CA -0.328 57.739 58.200 -0.221 0.000 1.008 274 S CB 1.046 64.134 63.200 -0.187 0.000 1.026 274 S HN 0.168 nan 8.310 nan 0.000 0.541 275 D N 0.841 121.112 120.400 -0.214 0.000 2.221 275 D HA -0.077 4.563 4.640 0.000 0.000 0.204 275 D C 1.616 177.749 176.300 -0.278 0.000 0.982 275 D CA 0.939 54.801 54.000 -0.229 0.000 0.857 275 D CB -0.141 40.564 40.800 -0.158 0.000 0.934 275 D HN 0.618 nan 8.370 nan 0.000 0.475 276 E N 0.140 120.178 120.200 -0.270 0.000 2.209 276 E HA -0.119 4.231 4.350 0.000 0.000 0.196 276 E C 1.116 177.445 176.600 -0.451 0.000 0.993 276 E CA 0.813 57.069 56.400 -0.241 0.000 0.819 276 E CB 0.006 29.670 29.700 -0.061 0.000 0.745 276 E HN 0.241 nan 8.360 nan 0.000 0.477 277 A N 1.032 123.401 122.820 -0.750 0.000 2.631 277 A HA 0.126 4.446 4.320 0.000 0.000 0.294 277 A C 1.587 178.900 177.584 -0.451 0.000 1.156 277 A CA -0.344 51.185 52.037 -0.847 0.000 0.963 277 A CB -0.152 17.931 19.000 -1.528 0.000 1.202 277 A HN 0.157 nan 8.150 nan 0.000 0.523 278 R N -1.260 118.987 120.500 -0.421 0.000 2.127 278 R HA -0.146 4.194 4.340 0.000 0.000 0.238 278 R C 0.270 176.459 176.300 -0.186 0.000 1.134 278 R CA 1.733 57.607 56.100 -0.377 0.000 0.975 278 R CB -0.486 29.476 30.300 -0.563 0.000 0.865 278 R HN 0.415 nan 8.270 nan 0.000 0.447 279 Y N 0.794 121.044 120.300 -0.084 0.000 2.555 279 Y HA 0.374 4.924 4.550 0.000 0.000 0.259 279 Y C 0.175 176.078 175.900 0.006 0.000 1.179 279 Y CA -1.874 56.203 58.100 -0.040 0.000 1.230 279 Y CB 0.462 38.908 38.460 -0.024 0.000 1.146 279 Y HN -0.072 nan 8.280 nan 0.000 0.526 280 I N 1.336 121.970 120.570 0.107 0.000 2.379 280 I HA 0.126 4.296 4.170 0.000 0.000 0.290 280 I C -0.214 176.008 176.117 0.176 0.000 1.063 280 I CA -0.062 61.308 61.300 0.116 0.000 1.351 280 I CB -0.368 37.663 38.000 0.053 0.000 1.410 280 I HN 0.189 nan 8.210 nan 0.000 0.505 281 H N 3.753 122.860 119.070 0.061 0.000 2.947 281 H HA 0.520 5.076 4.556 0.000 0.000 0.354 281 H C 0.589 175.950 175.328 0.055 0.000 1.085 281 H CA 0.163 56.244 56.048 0.056 0.000 1.253 281 H CB 1.671 31.464 29.762 0.051 0.000 1.757 281 H HN 0.724 nan 8.280 nan 0.000 0.523 282 G N 2.413 111.040 108.800 -0.288 0.000 2.153 282 G HA2 -0.118 3.842 3.960 0.000 0.000 0.252 282 G HA3 -0.118 3.842 3.960 0.000 0.000 0.252 282 G C 0.250 175.114 174.900 -0.060 0.000 0.994 282 G CA 0.359 45.336 45.100 -0.205 0.000 0.698 282 G HN 0.956 nan 8.290 nan 0.000 0.521 283 A N -0.372 122.446 122.820 -0.003 0.000 2.304 283 A HA 0.915 5.235 4.320 0.000 0.000 0.301 283 A C 0.531 178.133 177.584 0.030 0.000 1.132 283 A CA 0.577 52.632 52.037 0.030 0.000 0.819 283 A CB 1.248 20.291 19.000 0.072 0.000 1.094 283 A HN 2.027 nan 8.150 nan 0.000 0.492 284 A N 2.732 125.565 122.820 0.020 0.000 2.328 284 A HA 0.610 4.930 4.320 0.000 0.000 0.318 284 A C -0.461 177.138 177.584 0.026 0.000 1.347 284 A CA -0.307 51.739 52.037 0.014 0.000 0.842 284 A CB -0.107 18.880 19.000 -0.021 0.000 1.148 284 A HN 0.693 nan 8.150 nan 0.000 0.499 285 I N 4.946 125.543 120.570 0.045 0.000 2.297 285 I HA 0.270 4.440 4.170 0.000 0.000 0.291 285 I C -2.119 174.017 176.117 0.031 0.000 1.033 285 I CA -2.126 59.202 61.300 0.048 0.000 1.253 285 I CB 1.792 39.840 38.000 0.081 0.000 1.396 285 I HN 0.407 nan 8.210 nan 0.000 0.476 286 P HA 0.085 nan 4.420 nan 0.000 0.276 286 P C -0.434 176.874 177.300 0.013 0.000 1.235 286 P CA -0.098 63.009 63.100 0.012 0.000 0.772 286 P CB 1.147 32.850 31.700 0.005 0.000 0.871 287 V N 3.949 123.875 119.914 0.018 0.000 2.260 287 V HA 0.204 4.324 4.120 0.000 0.000 0.263 287 V C 0.275 176.381 176.094 0.020 0.000 1.036 287 V CA -0.035 62.277 62.300 0.019 0.000 0.874 287 V CB 0.375 32.216 31.823 0.031 0.000 1.116 287 V HN 0.683 nan 8.190 nan 0.000 0.454 288 D N 1.330 121.739 120.400 0.014 0.000 2.567 288 D HA 0.128 4.768 4.640 0.000 0.000 0.268 288 D C 1.246 177.555 176.300 0.014 0.000 1.448 288 D CA 0.343 54.353 54.000 0.018 0.000 0.811 288 D CB 0.230 41.040 40.800 0.017 0.000 1.192 288 D HN 0.568 nan 8.370 nan 0.000 0.488 289 G N 0.506 109.310 108.800 0.007 0.000 2.269 289 G HA2 -0.032 3.928 3.960 0.000 0.000 0.277 289 G HA3 -0.032 3.928 3.960 0.000 0.000 0.277 289 G C 1.260 176.158 174.900 -0.003 0.000 1.008 289 G CA 0.983 46.082 45.100 -0.001 0.000 0.774 289 G HN 1.537 nan 8.290 nan 0.000 0.511 290 G N -1.910 106.890 108.800 -0.000 0.000 2.179 290 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 290 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 290 G C 0.963 175.866 174.900 0.005 0.000 0.990 290 G CA 1.128 46.228 45.100 -0.000 0.000 0.646 290 G HN 0.803 nan 8.290 nan 0.000 0.517 291 Q N -0.253 119.554 119.800 0.012 0.000 2.077 291 Q HA 0.004 4.344 4.340 0.000 0.000 0.206 291 Q C 2.673 178.683 176.000 0.017 0.000 0.989 291 Q CA 1.729 57.543 55.803 0.019 0.000 0.853 291 Q CB -0.165 28.591 28.738 0.029 0.000 0.907 291 Q HN 0.665 nan 8.270 nan 0.000 0.418 292 L N -0.358 120.874 121.223 0.015 0.000 2.201 292 L HA -0.104 4.236 4.340 0.000 0.000 0.212 292 L C 2.126 179.003 176.870 0.011 0.000 1.105 292 L CA 0.659 55.507 54.840 0.014 0.000 0.775 292 L CB -0.298 41.766 42.059 0.009 0.000 0.913 292 L HN 0.179 nan 8.230 nan 0.000 0.440 293 A N -0.444 122.380 122.820 0.007 0.000 2.238 293 A HA -0.035 4.285 4.320 0.000 0.000 0.208 293 A C 1.266 178.853 177.584 0.004 0.000 1.177 293 A CA -0.171 51.868 52.037 0.005 0.000 0.804 293 A CB -0.341 18.659 19.000 0.001 0.000 0.823 293 A HN 0.249 nan 8.150 nan 0.000 0.482 294 R N 0.656 121.159 120.500 0.006 0.000 2.522 294 R HA 0.348 4.688 4.340 0.000 0.000 0.284 294 R C 0.536 176.839 176.300 0.005 0.000 1.032 294 R CA 0.334 56.436 56.100 0.004 0.000 1.049 294 R CB 0.309 30.611 30.300 0.004 0.000 0.956 294 R HN 0.334 nan 8.270 nan 0.000 0.422 295 A N 0.000 122.821 122.820 0.002 0.000 2.254 295 A HA 0.000 4.320 4.320 0.000 0.000 0.244 295 A CA 0.000 52.039 52.037 0.003 0.000 0.836 295 A CB 0.000 19.001 19.000 0.001 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486