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 3o02_1_A DATA FIRST_RESID 36 DATA SEQUENCE GHMEHRGTDI ISLSQAATKI HQAQQTLQST PPISEENNDE RTLARQQLTS DATA SEQUENCE SLNALAKSGV SLSAEQNENL RSAFXXXXXX XXXXXXXXXX XXXXXXXXIW DATA SEQUENCE DMVSQNISAI GDSYLGVYEN VVAVYTDFYQ AFSDILSKMG GWLLPGKDGN DATA SEQUENCE TVKLDVTSLK NDLNSLVNKY NQINSNTVLF PAQSGSGVKV ATEAEARQWL DATA SEQUENCE SELNLPNSCL KSYGSGYVVT VDLTPLQKMV QDIDGLGAPG KDSKLEMDNA DATA SEQUENCE KYQAWQSGFK AQEENMKTTL QTLTQKYSNA NSLYDNLVKV LSSTISSSLE DATA SEQUENCE TAKSFLQ 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 36 G C 0.000 175.004 174.900 0.174 0.000 0.946 36 G CA 0.000 45.197 45.100 0.162 0.000 0.502 37 H N -0.565 118.521 119.070 0.025 0.000 2.622 37 H HA 0.405 4.957 4.556 -0.006 0.000 0.269 37 H C 0.515 175.854 175.328 0.017 0.000 0.977 37 H CA -0.551 55.507 56.048 0.016 0.000 1.179 37 H CB 0.062 29.832 29.762 0.013 0.000 1.458 37 H HN 0.130 nan 8.280 nan 0.000 0.531 38 M N 2.631 121.976 119.600 -0.425 0.000 2.108 38 M HA 0.222 4.699 4.480 -0.005 0.000 0.347 38 M C -0.096 176.146 176.300 -0.096 0.000 1.326 38 M CA 0.074 55.178 55.300 -0.327 0.000 1.126 38 M CB 1.156 33.573 32.600 -0.304 0.000 1.606 38 M HN 0.216 nan 8.290 nan 0.000 0.462 39 E N 2.037 122.170 120.200 -0.111 0.000 2.349 39 E HA 0.216 4.563 4.350 -0.005 0.000 0.262 39 E C -0.521 176.033 176.600 -0.076 0.000 1.088 39 E CA -0.127 56.178 56.400 -0.158 0.000 0.899 39 E CB 0.694 30.313 29.700 -0.136 0.000 1.044 39 E HN 0.631 nan 8.360 nan 0.000 0.420 40 H N -0.552 118.499 119.070 -0.032 0.000 2.806 40 H HA 0.305 4.858 4.556 -0.005 0.000 0.218 40 H C 0.113 175.431 175.328 -0.017 0.000 1.392 40 H CA -0.475 55.556 56.048 -0.028 0.000 1.358 40 H CB -0.077 29.670 29.762 -0.026 0.000 1.944 40 H HN 0.334 nan 8.280 nan 0.000 0.530 41 R N 0.722 121.203 120.500 -0.031 0.000 2.096 41 R HA -0.118 4.219 4.340 -0.005 0.000 0.240 41 R C 2.348 178.668 176.300 0.034 0.000 1.139 41 R CA 1.879 57.971 56.100 -0.014 0.000 0.952 41 R CB -0.445 29.838 30.300 -0.029 0.000 0.854 41 R HN 0.653 nan 8.270 nan 0.000 0.436 42 G N -0.250 108.570 108.800 0.034 0.000 2.491 42 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.218 42 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.218 42 G C 1.479 176.404 174.900 0.042 0.000 1.180 42 G CA 1.545 46.663 45.100 0.030 0.000 0.774 42 G HN 0.364 nan 8.290 nan 0.000 0.562 43 T N -0.097 114.498 114.554 0.068 0.000 2.904 43 T HA -0.054 4.293 4.350 -0.005 0.000 0.267 43 T C 2.044 176.787 174.700 0.071 0.000 1.059 43 T CA 1.689 63.821 62.100 0.052 0.000 1.137 43 T CB -0.396 68.482 68.868 0.016 0.000 0.879 43 T HN 0.182 nan 8.240 nan 0.000 0.467 44 D N 0.898 121.377 120.400 0.131 0.000 2.117 44 D HA -0.025 4.612 4.640 -0.005 0.000 0.197 44 D C 1.987 178.318 176.300 0.053 0.000 0.987 44 D CA 0.968 55.031 54.000 0.105 0.000 0.829 44 D CB -0.326 40.535 40.800 0.102 0.000 0.961 44 D HN 0.453 nan 8.370 nan 0.000 0.460 45 I N 0.505 121.101 120.570 0.043 0.000 2.226 45 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 45 I C 2.319 178.448 176.117 0.019 0.000 1.100 45 I CA 0.654 61.972 61.300 0.030 0.000 1.374 45 I CB -0.103 37.913 38.000 0.027 0.000 1.057 45 I HN -0.016 nan 8.210 nan 0.000 0.413 46 I N 0.024 120.604 120.570 0.016 0.000 2.142 46 I HA -0.289 3.877 4.170 -0.005 0.000 0.240 46 I C 2.642 178.753 176.117 -0.008 0.000 1.078 46 I CA 1.402 62.704 61.300 0.004 0.000 1.343 46 I CB -0.421 37.579 38.000 0.001 0.000 1.046 46 I HN 0.152 nan 8.210 nan 0.000 0.405 47 S N 0.992 116.685 115.700 -0.012 0.000 2.356 47 S HA -0.133 4.333 4.470 -0.005 0.000 0.223 47 S C 2.017 176.585 174.600 -0.053 0.000 1.032 47 S CA 1.326 59.504 58.200 -0.037 0.000 1.005 47 S CB -0.404 62.774 63.200 -0.037 0.000 0.867 47 S HN 0.306 nan 8.310 nan 0.000 0.449 48 L N 1.630 122.836 121.223 -0.029 0.000 2.093 48 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 48 L C 2.747 179.599 176.870 -0.030 0.000 1.085 48 L CA 1.405 56.226 54.840 -0.031 0.000 0.755 48 L CB -0.661 41.405 42.059 0.011 0.000 0.904 48 L HN 0.423 nan 8.230 nan 0.000 0.435 49 S N -1.194 114.500 115.700 -0.010 0.000 2.406 49 S HA -0.196 4.271 4.470 -0.005 0.000 0.228 49 S C 1.893 176.487 174.600 -0.011 0.000 1.020 49 S CA 0.632 58.834 58.200 0.002 0.000 0.965 49 S CB -0.303 62.908 63.200 0.017 0.000 0.798 49 S HN 0.428 nan 8.310 nan 0.000 0.488 50 Q N 1.158 120.943 119.800 -0.026 0.000 2.084 50 Q HA -0.022 4.315 4.340 -0.005 0.000 0.202 50 Q C 2.612 178.577 176.000 -0.058 0.000 0.978 50 Q CA 1.573 57.355 55.803 -0.034 0.000 0.844 50 Q CB -0.549 28.165 28.738 -0.040 0.000 0.898 50 Q HN 0.776 nan 8.270 nan 0.000 0.426 51 A N 0.989 123.753 122.820 -0.093 0.000 1.858 51 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 51 A C 2.320 179.827 177.584 -0.128 0.000 1.190 51 A CA 1.604 53.560 52.037 -0.134 0.000 0.617 51 A CB -1.001 17.873 19.000 -0.210 0.000 0.827 51 A HN 0.425 nan 8.150 nan 0.000 0.443 52 A N -0.927 121.821 122.820 -0.121 0.000 1.903 52 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 52 A C 2.326 179.815 177.584 -0.157 0.000 1.191 52 A CA 2.682 54.605 52.037 -0.188 0.000 0.638 52 A CB -1.470 17.486 19.000 -0.074 0.000 0.823 52 A HN 0.458 nan 8.150 nan 0.000 0.451 53 T N -0.098 114.449 114.554 -0.012 0.000 2.708 53 T HA -0.108 4.239 4.350 -0.005 0.000 0.266 53 T C 1.970 176.693 174.700 0.038 0.000 1.037 53 T CA 1.516 63.652 62.100 0.061 0.000 1.146 53 T CB -0.161 68.734 68.868 0.045 0.000 0.865 53 T HN 0.433 nan 8.240 nan 0.000 0.435 54 K N 0.917 121.312 120.400 -0.008 0.000 2.097 54 K HA 0.063 4.380 4.320 -0.005 0.000 0.206 54 K C 2.249 178.851 176.600 0.003 0.000 1.049 54 K CA 0.973 57.258 56.287 -0.002 0.000 0.933 54 K CB -0.603 31.882 32.500 -0.025 0.000 0.717 54 K HN 0.395 nan 8.250 nan 0.000 0.442 55 I N 0.247 120.787 120.570 -0.049 0.000 2.252 55 I HA -0.269 3.897 4.170 -0.005 0.000 0.245 55 I C 2.233 178.358 176.117 0.013 0.000 1.102 55 I CA 1.353 62.624 61.300 -0.047 0.000 1.385 55 I CB -0.398 37.523 38.000 -0.132 0.000 1.064 55 I HN 0.262 nan 8.210 nan 0.000 0.414 56 H N 0.044 119.138 119.070 0.041 0.000 2.353 56 H HA -0.188 4.364 4.556 -0.005 0.000 0.300 56 H C 2.362 177.717 175.328 0.044 0.000 1.090 56 H CA 1.251 57.325 56.048 0.043 0.000 1.327 56 H CB 0.050 29.832 29.762 0.033 0.000 1.383 56 H HN 0.389 nan 8.280 nan 0.000 0.508 57 Q N 0.168 120.062 119.800 0.156 0.000 2.050 57 Q HA -0.132 4.204 4.340 -0.005 0.000 0.202 57 Q C 2.684 178.739 176.000 0.093 0.000 0.980 57 Q CA 1.090 56.954 55.803 0.101 0.000 0.840 57 Q CB -0.065 28.715 28.738 0.071 0.000 0.898 57 Q HN 0.486 nan 8.270 nan 0.000 0.424 58 A N 0.941 123.817 122.820 0.094 0.000 1.908 58 A HA -0.292 4.024 4.320 -0.005 0.000 0.218 58 A C 2.012 179.671 177.584 0.125 0.000 1.181 58 A CA 1.742 53.840 52.037 0.102 0.000 0.627 58 A CB -0.656 18.414 19.000 0.116 0.000 0.818 58 A HN 0.419 nan 8.150 nan 0.000 0.445 59 Q N -0.796 119.091 119.800 0.145 0.000 2.084 59 Q HA -0.249 4.087 4.340 -0.005 0.000 0.202 59 Q C 2.274 178.347 176.000 0.122 0.000 0.978 59 Q CA 1.761 57.658 55.803 0.157 0.000 0.844 59 Q CB -0.181 28.663 28.738 0.177 0.000 0.898 59 Q HN 0.781 nan 8.270 nan 0.000 0.426 60 Q N -0.718 119.146 119.800 0.107 0.000 2.096 60 Q HA -0.155 4.182 4.340 -0.005 0.000 0.204 60 Q C 2.057 178.098 176.000 0.069 0.000 0.982 60 Q CA 1.939 57.789 55.803 0.077 0.000 0.850 60 Q CB 0.004 28.780 28.738 0.065 0.000 0.901 60 Q HN 0.427 nan 8.270 nan 0.000 0.422 61 T N 1.349 115.945 114.554 0.070 0.000 2.708 61 T HA -0.105 4.242 4.350 -0.005 0.000 0.266 61 T C 1.829 176.569 174.700 0.066 0.000 1.037 61 T CA 0.911 63.046 62.100 0.059 0.000 1.146 61 T CB -0.159 68.741 68.868 0.053 0.000 0.865 61 T HN 0.195 nan 8.240 nan 0.000 0.435 62 L N 0.756 122.026 121.223 0.079 0.000 2.291 62 L HA -0.031 4.306 4.340 -0.005 0.000 0.214 62 L C 2.716 179.645 176.870 0.099 0.000 1.120 62 L CA 0.761 55.651 54.840 0.084 0.000 0.799 62 L CB -0.368 41.744 42.059 0.087 0.000 0.925 62 L HN 0.173 nan 8.230 nan 0.000 0.446 63 Q N -0.983 118.871 119.800 0.090 0.000 2.389 63 Q HA 0.034 4.371 4.340 -0.005 0.000 0.204 63 Q C 2.005 178.047 176.000 0.071 0.000 0.944 63 Q CA 0.756 56.607 55.803 0.080 0.000 0.908 63 Q CB 0.413 29.193 28.738 0.070 0.000 1.002 63 Q HN 0.371 nan 8.270 nan 0.000 0.493 64 S N -0.543 115.195 115.700 0.064 0.000 2.524 64 S HA 0.098 4.565 4.470 -0.005 0.000 0.222 64 S C 0.529 175.157 174.600 0.047 0.000 1.040 64 S CA -0.093 58.137 58.200 0.050 0.000 0.915 64 S CB 0.757 63.981 63.200 0.040 0.000 0.831 64 S HN 0.145 nan 8.310 nan 0.000 0.492 65 T N 5.534 120.118 114.554 0.051 0.000 2.727 65 T HA 0.340 4.687 4.350 -0.005 0.000 0.298 65 T C -2.645 172.073 174.700 0.030 0.000 0.942 65 T CA -1.280 60.840 62.100 0.035 0.000 0.997 65 T CB 1.084 69.969 68.868 0.030 0.000 0.917 65 T HN 0.115 nan 8.240 nan 0.000 0.487 66 P HA 0.265 nan 4.420 nan 0.000 0.278 66 P C -2.624 174.620 177.300 -0.093 0.000 1.238 66 P CA -2.117 60.962 63.100 -0.035 0.000 0.794 66 P CB 0.419 32.102 31.700 -0.028 0.000 0.955 67 P HA 0.130 nan 4.420 nan 0.000 0.218 67 P C 0.335 177.533 177.300 -0.169 0.000 1.793 67 P CA -0.192 62.768 63.100 -0.234 0.000 0.941 67 P CB -0.751 30.652 31.700 -0.496 0.000 1.919 68 I N -1.970 118.545 120.570 -0.092 0.000 4.082 68 I HA 0.294 4.461 4.170 -0.005 0.000 0.337 68 I C 0.212 176.321 176.117 -0.012 0.000 1.352 68 I CA -0.862 60.411 61.300 -0.046 0.000 1.097 68 I CB -0.448 37.534 38.000 -0.030 0.000 1.048 68 I HN -0.014 nan 8.210 nan 0.000 0.393 69 S N -1.214 114.476 115.700 -0.018 0.000 2.565 69 S HA 0.402 4.869 4.470 -0.005 0.000 0.269 69 S C 0.469 175.064 174.600 -0.009 0.000 1.153 69 S CA -0.318 57.880 58.200 -0.003 0.000 0.835 69 S CB 1.500 64.701 63.200 0.002 0.000 1.122 69 S HN 0.241 nan 8.310 nan 0.000 0.462 70 E N 0.828 121.025 120.200 -0.004 0.000 2.077 70 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 70 E C 1.611 178.206 176.600 -0.007 0.000 0.989 70 E CA 1.628 58.023 56.400 -0.008 0.000 0.800 70 E CB -0.192 29.503 29.700 -0.008 0.000 0.746 70 E HN 0.779 nan 8.360 nan 0.000 0.452 71 E N 0.044 120.242 120.200 -0.004 0.000 2.038 71 E HA -0.255 4.091 4.350 -0.005 0.000 0.195 71 E C 1.878 178.477 176.600 -0.003 0.000 1.000 71 E CA 1.613 58.012 56.400 -0.002 0.000 0.803 71 E CB -0.020 29.680 29.700 0.001 0.000 0.750 71 E HN 0.218 nan 8.360 nan 0.000 0.448 72 N N 0.849 119.546 118.700 -0.005 0.000 2.120 72 N HA -0.128 4.608 4.740 -0.005 0.000 0.188 72 N C 1.433 176.938 175.510 -0.009 0.000 1.024 72 N CA 1.237 54.282 53.050 -0.007 0.000 0.852 72 N CB -0.397 38.081 38.487 -0.015 0.000 1.003 72 N HN 0.204 nan 8.380 nan 0.000 0.424 73 N N 0.880 119.570 118.700 -0.016 0.000 2.309 73 N HA -0.085 4.652 4.740 -0.005 0.000 0.182 73 N C 0.790 176.296 175.510 -0.006 0.000 1.018 73 N CA 0.681 53.723 53.050 -0.014 0.000 0.876 73 N CB -0.273 38.201 38.487 -0.021 0.000 0.972 73 N HN 0.259 nan 8.380 nan 0.000 0.434 74 D N 1.280 121.677 120.400 -0.005 0.000 2.123 74 D HA -0.126 4.510 4.640 -0.005 0.000 0.196 74 D C 1.690 177.992 176.300 0.004 0.000 0.992 74 D CA 0.962 54.962 54.000 -0.001 0.000 0.833 74 D CB -0.117 40.683 40.800 -0.001 0.000 0.954 74 D HN 0.466 nan 8.370 nan 0.000 0.455 75 E N 0.367 120.570 120.200 0.005 0.000 2.077 75 E HA -0.136 4.210 4.350 -0.005 0.000 0.193 75 E C 2.247 178.855 176.600 0.013 0.000 0.989 75 E CA 0.715 57.121 56.400 0.011 0.000 0.800 75 E CB -0.042 29.665 29.700 0.012 0.000 0.746 75 E HN 0.249 nan 8.360 nan 0.000 0.452 76 R N 0.372 120.877 120.500 0.010 0.000 2.075 76 R HA -0.052 4.285 4.340 -0.005 0.000 0.232 76 R C 2.501 178.799 176.300 -0.003 0.000 1.126 76 R CA 1.614 57.718 56.100 0.007 0.000 0.963 76 R CB -0.407 29.898 30.300 0.009 0.000 0.858 76 R HN 0.099 nan 8.270 nan 0.000 0.435 77 T N 1.881 116.435 114.554 -0.001 0.000 2.746 77 T HA -0.130 4.216 4.350 -0.005 0.000 0.267 77 T C 1.725 176.433 174.700 0.014 0.000 1.039 77 T CA 1.137 63.238 62.100 0.003 0.000 1.142 77 T CB -0.209 68.663 68.868 0.006 0.000 0.866 77 T HN 0.083 nan 8.240 nan 0.000 0.444 78 L N 1.536 122.769 121.223 0.016 0.000 2.046 78 L HA 0.061 4.398 4.340 -0.005 0.000 0.208 78 L C 2.605 179.493 176.870 0.029 0.000 1.077 78 L CA 1.915 56.768 54.840 0.021 0.000 0.747 78 L CB -1.069 41.000 42.059 0.017 0.000 0.896 78 L HN 0.215 nan 8.230 nan 0.000 0.432 79 A N -0.203 122.636 122.820 0.031 0.000 1.908 79 A HA -0.251 4.065 4.320 -0.005 0.000 0.218 79 A C 2.418 180.041 177.584 0.065 0.000 1.181 79 A CA 2.045 54.109 52.037 0.046 0.000 0.627 79 A CB -0.598 18.431 19.000 0.049 0.000 0.818 79 A HN 0.548 nan 8.150 nan 0.000 0.445 80 R N -0.852 119.681 120.500 0.055 0.000 2.092 80 R HA -0.148 4.189 4.340 -0.005 0.000 0.231 80 R C 2.542 178.902 176.300 0.099 0.000 1.119 80 R CA 1.314 57.475 56.100 0.102 0.000 0.970 80 R CB -0.375 29.957 30.300 0.053 0.000 0.864 80 R HN 0.828 nan 8.270 nan 0.000 0.440 81 Q N 1.421 121.259 119.800 0.063 0.000 2.096 81 Q HA -0.243 4.094 4.340 -0.005 0.000 0.204 81 Q C 1.869 177.894 176.000 0.042 0.000 0.982 81 Q CA 1.678 57.512 55.803 0.051 0.000 0.850 81 Q CB 0.050 28.809 28.738 0.036 0.000 0.901 81 Q HN 0.457 nan 8.270 nan 0.000 0.422 82 Q N 0.433 120.256 119.800 0.040 0.000 2.084 82 Q HA -0.152 4.185 4.340 -0.005 0.000 0.202 82 Q C 2.299 178.316 176.000 0.027 0.000 0.978 82 Q CA 1.475 57.296 55.803 0.029 0.000 0.844 82 Q CB -0.162 28.593 28.738 0.028 0.000 0.898 82 Q HN 0.445 nan 8.270 nan 0.000 0.426 83 L N 0.289 121.545 121.223 0.055 0.000 2.017 83 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 83 L C 2.171 179.057 176.870 0.026 0.000 1.073 83 L CA 1.482 56.355 54.840 0.054 0.000 0.745 83 L CB -0.405 41.730 42.059 0.127 0.000 0.894 83 L HN 0.202 nan 8.230 nan 0.000 0.432 84 T N -0.711 113.873 114.554 0.051 0.000 2.684 84 T HA -0.194 4.153 4.350 -0.005 0.000 0.267 84 T C 1.976 176.671 174.700 -0.007 0.000 1.036 84 T CA 1.785 63.904 62.100 0.032 0.000 1.148 84 T CB -0.280 68.622 68.868 0.058 0.000 0.863 84 T HN 0.402 nan 8.240 nan 0.000 0.436 85 S N 1.518 117.214 115.700 -0.005 0.000 2.382 85 S HA -0.132 4.335 4.470 -0.005 0.000 0.228 85 S C 2.517 177.084 174.600 -0.056 0.000 1.027 85 S CA 1.343 59.529 58.200 -0.023 0.000 0.991 85 S CB -0.454 62.739 63.200 -0.012 0.000 0.823 85 S HN 0.767 nan 8.310 nan 0.000 0.469 86 S N 2.068 117.730 115.700 -0.064 0.000 2.382 86 S HA 0.001 4.468 4.470 -0.005 0.000 0.228 86 S C 1.816 176.304 174.600 -0.187 0.000 1.027 86 S CA 0.858 58.993 58.200 -0.108 0.000 0.991 86 S CB -0.682 62.463 63.200 -0.093 0.000 0.823 86 S HN 0.453 nan 8.310 nan 0.000 0.469 87 L N 1.690 122.801 121.223 -0.186 0.000 2.109 87 L HA -0.045 4.292 4.340 -0.005 0.000 0.207 87 L C 2.570 179.288 176.870 -0.254 0.000 1.086 87 L CA 1.440 56.105 54.840 -0.292 0.000 0.760 87 L CB -0.937 41.027 42.059 -0.159 0.000 0.910 87 L HN 0.437 nan 8.230 nan 0.000 0.437 88 N N 0.352 118.974 118.700 -0.130 0.000 2.069 88 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 88 N C 1.980 177.422 175.510 -0.114 0.000 1.031 88 N CA 1.141 54.140 53.050 -0.085 0.000 0.852 88 N CB -0.211 38.249 38.487 -0.044 0.000 1.018 88 N HN 0.313 nan 8.380 nan 0.000 0.423 89 A N 1.279 124.022 122.820 -0.128 0.000 1.902 89 A HA -0.123 4.193 4.320 -0.005 0.000 0.217 89 A C 2.159 179.634 177.584 -0.182 0.000 1.181 89 A CA 1.046 53.007 52.037 -0.127 0.000 0.623 89 A CB -0.680 18.255 19.000 -0.108 0.000 0.818 89 A HN 0.242 nan 8.150 nan 0.000 0.443 90 L N -0.223 120.820 121.223 -0.300 0.000 2.056 90 L HA -0.021 4.315 4.340 -0.005 0.000 0.207 90 L C 2.665 179.274 176.870 -0.435 0.000 1.078 90 L CA 2.088 56.668 54.840 -0.433 0.000 0.749 90 L CB -0.807 40.806 42.059 -0.744 0.000 0.901 90 L HN 0.342 nan 8.230 nan 0.000 0.433 91 A N -0.814 121.753 122.820 -0.421 0.000 2.032 91 A HA -0.236 4.081 4.320 -0.005 0.000 0.221 91 A C 2.217 179.791 177.584 -0.017 0.000 1.165 91 A CA 1.980 53.938 52.037 -0.131 0.000 0.645 91 A CB -0.502 18.506 19.000 0.014 0.000 0.807 91 A HN 0.558 nan 8.150 nan 0.000 0.453 92 K N -0.099 120.265 120.400 -0.060 0.000 2.374 92 K HA 0.029 4.346 4.320 -0.005 0.000 0.196 92 K C 1.903 178.480 176.600 -0.037 0.000 1.023 92 K CA 0.738 57.006 56.287 -0.031 0.000 1.103 92 K CB 0.166 32.644 32.500 -0.038 0.000 0.848 92 K HN 0.620 nan 8.250 nan 0.000 0.528 93 S N -0.216 115.451 115.700 -0.055 0.000 2.436 93 S HA 0.016 4.482 4.470 -0.005 0.000 0.228 93 S C 1.609 176.194 174.600 -0.025 0.000 1.014 93 S CA 0.879 59.048 58.200 -0.052 0.000 0.950 93 S CB -0.007 63.150 63.200 -0.072 0.000 0.784 93 S HN 0.400 nan 8.310 nan 0.000 0.504 94 G N 0.147 108.958 108.800 0.018 0.000 2.176 94 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.232 94 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.232 94 G C 0.067 175.060 174.900 0.154 0.000 0.986 94 G CA -0.075 45.057 45.100 0.054 0.000 0.643 94 G HN 0.683 nan 8.290 nan 0.000 0.522 95 V N 1.245 121.243 119.914 0.139 0.000 2.655 95 V HA 0.510 4.627 4.120 -0.005 0.000 0.300 95 V C 0.999 177.206 176.094 0.188 0.000 1.044 95 V CA 0.995 63.396 62.300 0.168 0.000 1.095 95 V CB 1.546 33.449 31.823 0.134 0.000 0.952 95 V HN 0.445 nan 8.190 nan 0.000 0.485 96 S N 4.186 119.976 115.700 0.150 0.000 2.578 96 S HA 0.785 5.252 4.470 -0.005 0.000 0.301 96 S C -0.671 173.989 174.600 0.101 0.000 1.091 96 S CA -0.663 57.609 58.200 0.120 0.000 1.032 96 S CB 1.011 64.259 63.200 0.080 0.000 1.064 96 S HN 0.501 nan 8.310 nan 0.000 0.508 97 L N 2.592 123.852 121.223 0.061 0.000 2.334 97 L HA 0.551 4.888 4.340 -0.005 0.000 0.272 97 L C 0.614 177.483 176.870 -0.001 0.000 1.020 97 L CA -0.714 54.138 54.840 0.021 0.000 0.812 97 L CB 1.943 43.963 42.059 -0.066 0.000 1.264 97 L HN 0.762 nan 8.230 nan 0.000 0.439 98 S N 0.761 116.458 115.700 -0.004 0.000 2.624 98 S HA 0.362 4.828 4.470 -0.005 0.000 0.263 98 S C 1.105 175.690 174.600 -0.025 0.000 1.287 98 S CA -0.040 58.156 58.200 -0.008 0.000 0.990 98 S CB 1.389 64.588 63.200 -0.001 0.000 0.950 98 S HN 0.707 nan 8.310 nan 0.000 0.561 99 A N 0.385 123.193 122.820 -0.020 0.000 1.933 99 A HA -0.075 4.242 4.320 -0.005 0.000 0.218 99 A C 2.101 179.667 177.584 -0.030 0.000 1.175 99 A CA 1.925 53.947 52.037 -0.026 0.000 0.628 99 A CB -1.308 17.681 19.000 -0.018 0.000 0.814 99 A HN 1.010 nan 8.150 nan 0.000 0.444 100 E N 0.054 120.240 120.200 -0.023 0.000 2.077 100 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 100 E C 2.128 178.710 176.600 -0.031 0.000 0.989 100 E CA 1.786 58.173 56.400 -0.022 0.000 0.800 100 E CB -0.254 29.438 29.700 -0.013 0.000 0.746 100 E HN 0.737 nan 8.360 nan 0.000 0.452 101 Q N -0.062 119.716 119.800 -0.037 0.000 2.083 101 Q HA -0.095 4.242 4.340 -0.005 0.000 0.198 101 Q C 2.219 178.155 176.000 -0.106 0.000 0.969 101 Q CA 1.063 56.833 55.803 -0.056 0.000 0.838 101 Q CB -0.271 28.439 28.738 -0.047 0.000 0.900 101 Q HN 0.386 nan 8.270 nan 0.000 0.436 102 N N 0.748 119.379 118.700 -0.114 0.000 2.094 102 N HA -0.250 4.487 4.740 -0.005 0.000 0.191 102 N C 1.818 177.268 175.510 -0.101 0.000 1.023 102 N CA 1.350 54.318 53.050 -0.138 0.000 0.857 102 N CB 0.056 38.484 38.487 -0.099 0.000 1.013 102 N HN 0.323 nan 8.380 nan 0.000 0.426 103 E N 0.612 120.772 120.200 -0.066 0.000 2.028 103 E HA -0.158 4.189 4.350 -0.005 0.000 0.191 103 E C 1.565 178.143 176.600 -0.037 0.000 0.988 103 E CA 0.902 57.275 56.400 -0.045 0.000 0.799 103 E CB 0.012 29.691 29.700 -0.035 0.000 0.755 103 E HN 0.302 nan 8.360 nan 0.000 0.447 104 N N 0.750 119.429 118.700 -0.035 0.000 2.094 104 N HA -0.183 4.553 4.740 -0.005 0.000 0.191 104 N C 2.052 177.566 175.510 0.006 0.000 1.023 104 N CA 1.101 54.139 53.050 -0.020 0.000 0.857 104 N CB -0.281 38.199 38.487 -0.012 0.000 1.013 104 N HN 0.269 nan 8.380 nan 0.000 0.426 105 L N 0.709 121.928 121.223 -0.007 0.000 2.044 105 L HA -0.037 4.300 4.340 -0.005 0.000 0.205 105 L C 2.544 179.482 176.870 0.113 0.000 1.075 105 L CA 0.820 55.699 54.840 0.066 0.000 0.747 105 L CB -0.265 41.687 42.059 -0.177 0.000 0.903 105 L HN 0.083 nan 8.230 nan 0.000 0.435 106 R N -0.038 120.466 120.500 0.007 0.000 2.103 106 R HA -0.185 4.152 4.340 -0.005 0.000 0.242 106 R C 2.611 178.925 176.300 0.024 0.000 1.142 106 R CA 1.914 58.021 56.100 0.013 0.000 0.960 106 R CB -0.443 29.844 30.300 -0.022 0.000 0.858 106 R HN 0.484 nan 8.270 nan 0.000 0.439 107 S N 0.125 115.823 115.700 -0.003 0.000 2.395 107 S HA -0.005 4.462 4.470 -0.005 0.000 0.225 107 S C 2.185 176.740 174.600 -0.075 0.000 1.027 107 S CA 0.768 58.948 58.200 -0.033 0.000 0.965 107 S CB 0.028 63.203 63.200 -0.041 0.000 0.812 107 S HN 0.340 nan 8.310 nan 0.000 0.482 108 A N 0.422 123.178 122.820 -0.106 0.000 2.014 108 A HA 0.365 4.682 4.320 -0.005 0.000 0.218 108 A C 0.674 177.945 177.584 -0.521 0.000 1.163 108 A CA 0.465 52.297 52.037 -0.341 0.000 0.652 108 A CB -0.449 18.277 19.000 -0.457 0.000 0.808 108 A HN 0.526 nan 8.150 nan 0.000 0.449 135 W N 3.050 124.307 121.300 -0.071 0.000 2.425 135 W HA -0.128 4.532 4.660 0.000 0.000 0.277 135 W C 1.927 178.384 176.519 -0.104 0.000 1.231 135 W CA 0.962 58.246 57.345 -0.102 0.000 1.248 135 W CB 0.099 29.515 29.460 -0.074 0.000 1.117 135 W HN 0.149 nan 8.180 nan 0.000 0.568 136 D N -0.607 119.885 120.400 0.154 0.000 2.213 136 D HA -0.143 4.494 4.640 -0.005 0.000 0.205 136 D C 2.148 178.471 176.300 0.037 0.000 0.961 136 D CA 0.892 54.940 54.000 0.080 0.000 0.853 136 D CB -0.509 40.329 40.800 0.064 0.000 0.967 136 D HN 0.085 nan 8.370 nan 0.000 0.496 137 M N 1.028 120.637 119.600 0.014 0.000 2.132 137 M HA -0.119 4.357 4.480 -0.005 0.000 0.263 137 M C 1.831 178.109 176.300 -0.036 0.000 1.065 137 M CA 1.007 56.306 55.300 -0.002 0.000 1.122 137 M CB -0.233 32.361 32.600 -0.010 0.000 1.365 137 M HN -0.171 nan 8.290 nan 0.000 0.411 138 V N 0.026 119.865 119.914 -0.125 0.000 2.261 138 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 138 V C 2.632 178.581 176.094 -0.242 0.000 1.047 138 V CA 2.134 64.201 62.300 -0.389 0.000 1.015 138 V CB -1.085 30.396 31.823 -0.571 0.000 0.642 138 V HN 0.620 nan 8.190 nan 0.000 0.446 139 S N -1.010 114.645 115.700 -0.075 0.000 2.370 139 S HA -0.331 4.135 4.470 -0.005 0.000 0.226 139 S C 2.113 176.727 174.600 0.024 0.000 1.033 139 S CA 2.347 60.538 58.200 -0.015 0.000 1.011 139 S CB -0.308 62.901 63.200 0.016 0.000 0.852 139 S HN 0.693 nan 8.310 nan 0.000 0.457 140 Q N 0.600 120.418 119.800 0.030 0.000 2.030 140 Q HA -0.207 4.130 4.340 -0.005 0.000 0.204 140 Q C 2.063 178.113 176.000 0.085 0.000 0.986 140 Q CA 2.149 57.985 55.803 0.056 0.000 0.843 140 Q CB -0.396 28.371 28.738 0.048 0.000 0.904 140 Q HN 0.729 nan 8.270 nan 0.000 0.420 141 N N -0.150 118.606 118.700 0.093 0.000 2.142 141 N HA -0.132 4.605 4.740 -0.005 0.000 0.186 141 N C 1.810 177.442 175.510 0.203 0.000 1.023 141 N CA 1.241 54.384 53.050 0.155 0.000 0.852 141 N CB -0.165 38.453 38.487 0.218 0.000 0.998 141 N HN 0.366 nan 8.380 nan 0.000 0.424 142 I N -0.287 120.403 120.570 0.199 0.000 2.394 142 I HA -0.212 3.955 4.170 -0.005 0.000 0.251 142 I C 1.798 178.079 176.117 0.272 0.000 1.136 142 I CA 0.748 62.179 61.300 0.219 0.000 1.425 142 I CB -0.109 37.965 38.000 0.124 0.000 1.079 142 I HN 0.195 nan 8.210 nan 0.000 0.425 143 S N 0.671 116.491 115.700 0.199 0.000 2.359 143 S HA -0.193 4.274 4.470 -0.005 0.000 0.224 143 S C 2.134 176.854 174.600 0.200 0.000 1.035 143 S CA 1.433 59.747 58.200 0.190 0.000 1.018 143 S CB -0.320 62.955 63.200 0.126 0.000 0.876 143 S HN 0.643 nan 8.310 nan 0.000 0.448 144 A N 1.450 124.380 122.820 0.183 0.000 1.877 144 A HA -0.040 4.277 4.320 -0.005 0.000 0.216 144 A C 2.099 179.822 177.584 0.233 0.000 1.186 144 A CA 1.206 53.351 52.037 0.180 0.000 0.620 144 A CB -0.691 18.396 19.000 0.146 0.000 0.822 144 A HN 0.502 nan 8.150 nan 0.000 0.443 145 I N -0.206 120.523 120.570 0.266 0.000 2.226 145 I HA -0.169 3.998 4.170 -0.005 0.000 0.245 145 I C 2.303 178.667 176.117 0.411 0.000 1.100 145 I CA 1.786 63.292 61.300 0.343 0.000 1.374 145 I CB -0.991 37.199 38.000 0.317 0.000 1.057 145 I HN 0.342 nan 8.210 nan 0.000 0.413 146 G N 0.452 109.497 108.800 0.407 0.000 2.421 146 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.216 146 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.216 146 G C 1.274 176.271 174.900 0.162 0.000 1.171 146 G CA 0.870 46.102 45.100 0.219 0.000 0.775 146 G HN 0.369 nan 8.290 nan 0.000 0.543 147 D N 0.441 120.953 120.400 0.187 0.000 2.103 147 D HA -0.002 4.635 4.640 -0.005 0.000 0.199 147 D C 2.633 179.047 176.300 0.189 0.000 0.978 147 D CA 1.199 55.291 54.000 0.153 0.000 0.829 147 D CB -0.161 40.722 40.800 0.139 0.000 0.981 147 D HN 0.278 nan 8.370 nan 0.000 0.464 148 S N -1.148 114.708 115.700 0.259 0.000 2.535 148 S HA 0.059 4.525 4.470 -0.005 0.000 0.214 148 S C 0.971 175.876 174.600 0.507 0.000 0.980 148 S CA -0.271 58.128 58.200 0.332 0.000 0.907 148 S CB 0.728 64.113 63.200 0.309 0.000 0.790 148 S HN 0.256 nan 8.310 nan 0.000 0.510 149 Y N 0.814 121.315 120.300 0.334 0.000 2.972 149 Y HA 0.369 4.917 4.550 -0.005 0.000 0.229 149 Y C 1.594 177.761 175.900 0.445 0.000 0.980 149 Y CA -0.067 58.300 58.100 0.446 0.000 1.475 149 Y CB -0.724 37.930 38.460 0.324 0.000 1.459 149 Y HN 0.094 nan 8.280 nan 0.000 0.460 150 L N 0.911 122.324 121.223 0.318 0.000 2.046 150 L HA 0.050 4.386 4.340 -0.005 0.000 0.208 150 L C 2.182 179.144 176.870 0.154 0.000 1.077 150 L CA 2.574 57.516 54.840 0.169 0.000 0.747 150 L CB -1.265 40.842 42.059 0.079 0.000 0.896 150 L HN 0.435 nan 8.230 nan 0.000 0.432 151 G N -1.242 107.630 108.800 0.119 0.000 2.422 151 G HA2 -0.178 3.778 3.960 -0.005 0.000 0.218 151 G HA3 -0.178 3.778 3.960 -0.005 0.000 0.218 151 G C 1.512 176.427 174.900 0.026 0.000 1.146 151 G CA 1.021 46.162 45.100 0.067 0.000 0.769 151 G HN 0.345 nan 8.290 nan 0.000 0.547 152 V N -0.202 119.704 119.914 -0.013 0.000 2.270 152 V HA -0.183 3.934 4.120 -0.005 0.000 0.245 152 V C 2.353 178.318 176.094 -0.214 0.000 1.043 152 V CA 1.517 63.675 62.300 -0.237 0.000 1.014 152 V CB -0.781 30.640 31.823 -0.671 0.000 0.645 152 V HN 0.378 nan 8.190 nan 0.000 0.447 153 Y N 0.976 121.229 120.300 -0.079 0.000 2.193 153 Y HA -0.268 4.278 4.550 -0.006 0.000 0.285 153 Y C 2.560 178.498 175.900 0.063 0.000 1.166 153 Y CA 1.990 60.112 58.100 0.036 0.000 1.181 153 Y CB -0.426 38.083 38.460 0.083 0.000 0.976 153 Y HN 0.388 nan 8.280 nan 0.000 0.520 154 E N -0.585 119.735 120.200 0.200 0.000 2.051 154 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 154 E C 1.984 178.572 176.600 -0.021 0.000 0.991 154 E CA 1.307 57.724 56.400 0.028 0.000 0.799 154 E CB -0.313 29.409 29.700 0.036 0.000 0.748 154 E HN 0.417 nan 8.360 nan 0.000 0.449 155 N N 0.306 118.997 118.700 -0.016 0.000 2.120 155 N HA -0.157 4.580 4.740 -0.005 0.000 0.188 155 N C 1.682 177.190 175.510 -0.004 0.000 1.024 155 N CA 1.061 54.092 53.050 -0.031 0.000 0.852 155 N CB -0.017 38.431 38.487 -0.064 0.000 1.003 155 N HN -0.061 nan 8.380 nan 0.000 0.424 156 V N -0.212 119.702 119.914 0.000 0.000 2.255 156 V HA -0.232 3.885 4.120 -0.005 0.000 0.247 156 V C 2.283 178.463 176.094 0.143 0.000 1.051 156 V CA 1.630 63.971 62.300 0.069 0.000 1.018 156 V CB -0.605 31.244 31.823 0.043 0.000 0.641 156 V HN 0.212 nan 8.190 nan 0.000 0.445 157 V N 0.182 120.146 119.914 0.084 0.000 2.295 157 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 157 V C 2.683 178.811 176.094 0.056 0.000 1.049 157 V CA 2.050 64.376 62.300 0.043 0.000 1.024 157 V CB -1.178 30.558 31.823 -0.145 0.000 0.648 157 V HN 0.566 nan 8.190 nan 0.000 0.447 158 A N -0.276 122.552 122.820 0.014 0.000 1.902 158 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 158 A C 2.392 180.021 177.584 0.075 0.000 1.181 158 A CA 2.043 54.095 52.037 0.024 0.000 0.623 158 A CB -0.651 18.346 19.000 -0.005 0.000 0.818 158 A HN 0.331 nan 8.150 nan 0.000 0.443 159 V N -1.799 118.165 119.914 0.083 0.000 2.307 159 V HA -0.260 3.857 4.120 -0.005 0.000 0.245 159 V C 2.337 178.509 176.094 0.130 0.000 1.045 159 V CA 1.977 64.331 62.300 0.090 0.000 1.024 159 V CB -1.008 30.841 31.823 0.044 0.000 0.651 159 V HN 0.638 nan 8.190 nan 0.000 0.449 160 Y N 1.151 121.524 120.300 0.122 0.000 2.274 160 Y HA -0.243 4.304 4.550 -0.005 0.000 0.290 160 Y C 2.749 178.769 175.900 0.201 0.000 1.145 160 Y CA 2.095 60.312 58.100 0.195 0.000 1.203 160 Y CB -0.585 37.962 38.460 0.146 0.000 0.984 160 Y HN 0.237 nan 8.280 nan 0.000 0.533 161 T N -0.393 114.323 114.554 0.271 0.000 2.684 161 T HA -0.191 4.156 4.350 -0.005 0.000 0.267 161 T C 1.351 176.160 174.700 0.181 0.000 1.036 161 T CA 1.765 63.981 62.100 0.193 0.000 1.148 161 T CB -0.306 68.626 68.868 0.107 0.000 0.863 161 T HN 0.298 nan 8.240 nan 0.000 0.436 162 D N 0.283 120.779 120.400 0.160 0.000 2.149 162 D HA 0.010 4.647 4.640 -0.005 0.000 0.201 162 D C 1.715 178.107 176.300 0.152 0.000 0.972 162 D CA 0.435 54.527 54.000 0.153 0.000 0.835 162 D CB -0.445 40.450 40.800 0.159 0.000 0.966 162 D HN 0.285 nan 8.370 nan 0.000 0.476 163 F N 0.903 120.803 119.950 -0.083 0.000 2.069 163 F HA -0.276 4.247 4.527 -0.005 0.000 0.298 163 F C 2.225 177.882 175.800 -0.238 0.000 1.113 163 F CA 1.266 58.976 58.000 -0.484 0.000 1.214 163 F CB -0.898 37.678 39.000 -0.707 0.000 0.978 163 F HN -0.051 nan 8.300 nan 0.000 0.474 164 Y N 0.814 120.933 120.300 -0.301 0.000 2.224 164 Y HA -0.257 4.290 4.550 -0.005 0.000 0.289 164 Y C 2.728 178.580 175.900 -0.080 0.000 1.146 164 Y CA 2.168 60.133 58.100 -0.225 0.000 1.182 164 Y CB -0.704 37.766 38.460 0.017 0.000 0.983 164 Y HN 0.283 nan 8.280 nan 0.000 0.524 165 Q N 0.314 120.147 119.800 0.056 0.000 2.096 165 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 165 Q C 2.294 178.257 176.000 -0.062 0.000 0.982 165 Q CA 2.002 57.815 55.803 0.018 0.000 0.850 165 Q CB -0.653 28.122 28.738 0.062 0.000 0.901 165 Q HN 0.484 nan 8.270 nan 0.000 0.422 166 A N -0.350 122.433 122.820 -0.062 0.000 1.908 166 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 166 A C 1.981 179.521 177.584 -0.073 0.000 1.181 166 A CA 1.493 53.518 52.037 -0.020 0.000 0.627 166 A CB -1.017 18.030 19.000 0.078 0.000 0.818 166 A HN 0.579 nan 8.150 nan 0.000 0.445 167 F N 0.885 120.581 119.950 -0.422 0.000 2.102 167 F HA -0.110 4.414 4.527 -0.005 0.000 0.298 167 F C 2.660 178.260 175.800 -0.333 0.000 1.105 167 F CA 1.584 59.309 58.000 -0.459 0.000 1.239 167 F CB -0.767 37.730 39.000 -0.839 0.000 0.991 167 F HN 0.227 nan 8.300 nan 0.000 0.474 168 S N 0.095 115.470 115.700 -0.542 0.000 2.374 168 S HA -0.233 4.234 4.470 -0.005 0.000 0.227 168 S C 1.840 176.269 174.600 -0.286 0.000 1.037 168 S CA 1.930 59.867 58.200 -0.437 0.000 1.024 168 S CB -0.660 62.423 63.200 -0.194 0.000 0.861 168 S HN 0.506 nan 8.310 nan 0.000 0.456 169 D N 1.163 121.455 120.400 -0.180 0.000 2.123 169 D HA -0.073 4.564 4.640 -0.005 0.000 0.196 169 D C 1.888 178.117 176.300 -0.118 0.000 0.992 169 D CA 1.272 55.204 54.000 -0.112 0.000 0.833 169 D CB -0.461 40.311 40.800 -0.047 0.000 0.954 169 D HN 0.486 nan 8.370 nan 0.000 0.455 170 I N 0.525 121.036 120.570 -0.098 0.000 2.179 170 I HA -0.251 3.916 4.170 -0.005 0.000 0.242 170 I C 2.455 178.516 176.117 -0.093 0.000 1.088 170 I CA 0.746 62.041 61.300 -0.009 0.000 1.357 170 I CB -0.287 37.791 38.000 0.130 0.000 1.051 170 I HN -0.014 nan 8.210 nan 0.000 0.409 171 L N 0.685 121.760 121.223 -0.247 0.000 2.079 171 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 171 L C 2.774 179.535 176.870 -0.183 0.000 1.081 171 L CA 1.758 56.472 54.840 -0.210 0.000 0.752 171 L CB -0.720 41.120 42.059 -0.365 0.000 0.896 171 L HN 0.413 nan 8.230 nan 0.000 0.433 172 S N -0.465 115.113 115.700 -0.203 0.000 2.469 172 S HA -0.168 4.299 4.470 -0.005 0.000 0.238 172 S C 1.719 176.155 174.600 -0.272 0.000 0.998 172 S CA 0.843 58.929 58.200 -0.190 0.000 0.957 172 S CB -0.234 62.875 63.200 -0.152 0.000 0.764 172 S HN 0.455 nan 8.310 nan 0.000 0.514 173 K N -0.114 120.037 120.400 -0.415 0.000 2.393 173 K HA 0.236 4.553 4.320 -0.005 0.000 0.193 173 K C 1.623 177.641 176.600 -0.969 0.000 1.026 173 K CA 0.084 55.904 56.287 -0.779 0.000 1.064 173 K CB -0.122 31.666 32.500 -1.187 0.000 0.833 173 K HN 0.285 nan 8.250 nan 0.000 0.521 174 M N 0.568 119.875 119.600 -0.489 0.000 2.082 174 M HA -0.120 4.356 4.480 -0.005 0.000 0.258 174 M C 2.308 178.533 176.300 -0.125 0.000 1.069 174 M CA 1.797 57.007 55.300 -0.149 0.000 1.102 174 M CB -1.708 30.887 32.600 -0.008 0.000 1.336 174 M HN 0.308 nan 8.290 nan 0.000 0.404 175 G N -0.191 108.514 108.800 -0.158 0.000 2.513 175 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.219 175 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.219 175 G C 1.539 176.370 174.900 -0.115 0.000 1.160 175 G CA 1.266 46.304 45.100 -0.103 0.000 0.767 175 G HN 0.597 nan 8.290 nan 0.000 0.571 176 G N -1.141 107.520 108.800 -0.232 0.000 2.679 176 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.212 176 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.212 176 G C 1.175 176.040 174.900 -0.057 0.000 1.137 176 G CA 0.380 45.362 45.100 -0.197 0.000 0.787 176 G HN 0.441 nan 8.290 nan 0.000 0.534 177 W N -0.590 120.688 121.300 -0.036 0.000 3.220 177 W HA 0.506 5.163 4.660 -0.005 0.000 0.328 177 W C -0.068 176.406 176.519 -0.074 0.000 1.205 177 W CA -1.026 56.289 57.345 -0.049 0.000 1.773 177 W CB -0.150 29.285 29.460 -0.042 0.000 1.086 177 W HN 0.005 nan 8.180 nan 0.000 0.622 178 L N 1.380 122.661 121.223 0.096 0.000 2.276 178 L HA 0.518 4.855 4.340 -0.005 0.000 0.286 178 L C -0.637 176.200 176.870 -0.055 0.000 1.024 178 L CA -0.359 54.466 54.840 -0.025 0.000 0.826 178 L CB 0.419 42.443 42.059 -0.058 0.000 1.211 178 L HN -0.264 nan 8.230 nan 0.000 0.422 179 L N 5.927 127.105 121.223 -0.076 0.000 2.322 179 L HA 0.666 5.003 4.340 -0.005 0.000 0.269 179 L C -2.038 174.782 176.870 -0.083 0.000 1.012 179 L CA -2.124 52.681 54.840 -0.059 0.000 0.815 179 L CB 1.715 43.752 42.059 -0.036 0.000 1.295 179 L HN 0.455 nan 8.230 nan 0.000 0.438 180 P HA 0.039 nan 4.420 nan 0.000 0.266 180 P C -0.173 177.091 177.300 -0.059 0.000 1.195 180 P CA -0.009 63.056 63.100 -0.059 0.000 0.768 180 P CB 0.514 32.190 31.700 -0.040 0.000 0.838 181 G N 2.063 110.827 108.800 -0.060 0.000 2.510 181 G HA2 0.085 4.042 3.960 -0.005 0.000 0.280 181 G HA3 0.085 4.042 3.960 -0.005 0.000 0.280 181 G C 0.767 175.647 174.900 -0.034 0.000 1.386 181 G CA -0.380 44.690 45.100 -0.050 0.000 1.047 181 G HN 0.371 nan 8.290 nan 0.000 0.527 182 K N -0.274 120.110 120.400 -0.027 0.000 2.283 182 K HA -0.029 4.288 4.320 -0.005 0.000 0.202 182 K C 0.161 176.752 176.600 -0.016 0.000 1.048 182 K CA 1.632 57.907 56.287 -0.020 0.000 0.948 182 K CB -0.170 32.320 32.500 -0.016 0.000 0.742 182 K HN 0.737 nan 8.250 nan 0.000 0.458 183 D N -4.457 115.933 120.400 -0.016 0.000 2.825 183 D HA 0.181 4.817 4.640 -0.005 0.000 0.327 183 D C 0.673 176.965 176.300 -0.012 0.000 1.277 183 D CA -0.511 53.482 54.000 -0.011 0.000 0.950 183 D CB 0.028 40.824 40.800 -0.007 0.000 1.438 183 D HN -0.178 nan 8.370 nan 0.000 0.526 184 G N -1.431 107.365 108.800 -0.007 0.000 2.848 184 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.208 184 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.208 184 G C 0.336 175.236 174.900 0.000 0.000 1.152 184 G CA 0.031 45.127 45.100 -0.005 0.000 0.789 184 G HN 0.484 nan 8.290 nan 0.000 0.531 185 N N -0.520 118.181 118.700 0.002 0.000 2.205 185 N HA 0.140 4.877 4.740 -0.005 0.000 0.201 185 N C -0.005 175.511 175.510 0.011 0.000 1.128 185 N CA 0.221 53.278 53.050 0.011 0.000 0.867 185 N CB 0.940 39.435 38.487 0.013 0.000 0.996 185 N HN 0.275 nan 8.380 nan 0.000 0.503 186 T N -1.852 112.699 114.554 -0.005 0.000 2.906 186 T HA 0.687 5.034 4.350 -0.005 0.000 0.295 186 T C -0.377 174.292 174.700 -0.051 0.000 1.075 186 T CA -0.871 61.219 62.100 -0.016 0.000 1.005 186 T CB 1.848 70.706 68.868 -0.016 0.000 1.136 186 T HN -0.139 nan 8.240 nan 0.000 0.498 187 V N -1.433 118.432 119.914 -0.082 0.000 3.126 187 V HA 0.870 4.987 4.120 -0.005 0.000 0.314 187 V C -0.898 175.113 176.094 -0.137 0.000 1.138 187 V CA -1.375 60.831 62.300 -0.156 0.000 1.034 187 V CB 1.876 33.497 31.823 -0.337 0.000 1.075 187 V HN 1.218 nan 8.190 nan 0.000 0.442 188 K N 1.654 121.966 120.400 -0.148 0.000 2.413 188 K HA 0.693 5.010 4.320 -0.005 0.000 0.257 188 K C -1.681 174.836 176.600 -0.138 0.000 0.946 188 K CA -0.712 55.504 56.287 -0.118 0.000 0.823 188 K CB 1.729 34.182 32.500 -0.079 0.000 1.109 188 K HN 0.811 nan 8.250 nan 0.000 0.427 189 L N 3.879 125.012 121.223 -0.149 0.000 2.282 189 L HA 0.330 4.667 4.340 -0.005 0.000 0.288 189 L C -0.581 176.202 176.870 -0.145 0.000 1.033 189 L CA -0.130 54.618 54.840 -0.154 0.000 0.807 189 L CB 1.430 43.343 42.059 -0.242 0.000 1.209 189 L HN 0.654 nan 8.230 nan 0.000 0.423 190 D N 3.698 124.039 120.400 -0.098 0.000 2.545 190 D HA 0.021 4.657 4.640 -0.005 0.000 0.227 190 D C 1.349 177.467 176.300 -0.304 0.000 1.150 190 D CA 0.172 54.070 54.000 -0.169 0.000 1.046 190 D CB 0.405 41.124 40.800 -0.136 0.000 1.098 190 D HN 0.459 nan 8.370 nan 0.000 0.502 191 V N 1.355 121.111 119.914 -0.263 0.000 2.392 191 V HA -0.225 3.892 4.120 -0.005 0.000 0.249 191 V C 1.958 177.895 176.094 -0.263 0.000 1.059 191 V CA 1.901 64.037 62.300 -0.272 0.000 1.051 191 V CB -1.283 30.401 31.823 -0.231 0.000 0.658 191 V HN 0.340 nan 8.190 nan 0.000 0.455 192 T N 0.555 114.963 114.554 -0.244 0.000 2.770 192 T HA -0.117 4.230 4.350 -0.005 0.000 0.263 192 T C 2.137 176.653 174.700 -0.306 0.000 1.039 192 T CA 1.829 63.802 62.100 -0.213 0.000 1.142 192 T CB -0.463 68.317 68.868 -0.147 0.000 0.868 192 T HN 0.585 nan 8.240 nan 0.000 0.435 193 S N 1.519 116.936 115.700 -0.472 0.000 2.368 193 S HA -0.023 4.444 4.470 -0.005 0.000 0.225 193 S C 1.946 175.935 174.600 -1.019 0.000 1.030 193 S CA 0.670 58.461 58.200 -0.682 0.000 0.999 193 S CB -0.491 62.161 63.200 -0.912 0.000 0.844 193 S HN 0.267 nan 8.310 nan 0.000 0.459 194 L N 2.375 122.890 121.223 -1.181 0.000 1.994 194 L HA -0.026 4.311 4.340 -0.005 0.000 0.208 194 L C 2.205 178.913 176.870 -0.270 0.000 1.071 194 L CA 1.985 56.334 54.840 -0.820 0.000 0.745 194 L CB -0.743 41.075 42.059 -0.402 0.000 0.892 194 L HN 0.190 nan 8.230 nan 0.000 0.431 195 K N -0.693 119.594 120.400 -0.188 0.000 2.032 195 K HA -0.236 4.081 4.320 -0.005 0.000 0.209 195 K C 1.929 178.506 176.600 -0.038 0.000 1.048 195 K CA 1.901 58.159 56.287 -0.049 0.000 0.927 195 K CB -0.205 32.268 32.500 -0.045 0.000 0.712 195 K HN 0.382 nan 8.250 nan 0.000 0.441 196 N N 1.397 120.040 118.700 -0.095 0.000 2.069 196 N HA -0.152 4.584 4.740 -0.005 0.000 0.191 196 N C 1.328 176.841 175.510 0.005 0.000 1.031 196 N CA 1.690 54.713 53.050 -0.045 0.000 0.852 196 N CB -0.592 37.856 38.487 -0.065 0.000 1.018 196 N HN 0.293 nan 8.380 nan 0.000 0.423 197 D N 0.479 120.875 120.400 -0.006 0.000 2.123 197 D HA -0.066 4.571 4.640 -0.005 0.000 0.196 197 D C 2.126 178.516 176.300 0.150 0.000 0.992 197 D CA 0.541 54.606 54.000 0.109 0.000 0.833 197 D CB -0.295 40.641 40.800 0.227 0.000 0.954 197 D HN 0.218 nan 8.370 nan 0.000 0.455 198 L N 0.479 121.792 121.223 0.150 0.000 2.027 198 L HA -0.147 4.190 4.340 -0.005 0.000 0.206 198 L C 2.132 179.092 176.870 0.150 0.000 1.074 198 L CA 0.833 55.787 54.840 0.190 0.000 0.745 198 L CB -0.419 41.772 42.059 0.219 0.000 0.898 198 L HN 0.004 nan 8.230 nan 0.000 0.433 199 N N -0.272 118.492 118.700 0.108 0.000 2.104 199 N HA -0.154 4.583 4.740 -0.005 0.000 0.190 199 N C 2.040 177.607 175.510 0.095 0.000 1.024 199 N CA 1.553 54.656 53.050 0.089 0.000 0.853 199 N CB -0.217 38.305 38.487 0.057 0.000 1.008 199 N HN 0.176 nan 8.380 nan 0.000 0.424 200 S N 0.914 116.673 115.700 0.098 0.000 2.382 200 S HA -0.092 4.375 4.470 -0.005 0.000 0.228 200 S C 1.879 176.568 174.600 0.148 0.000 1.027 200 S CA 0.501 58.762 58.200 0.102 0.000 0.991 200 S CB -0.240 63.018 63.200 0.096 0.000 0.823 200 S HN 0.210 nan 8.310 nan 0.000 0.469 201 L N 1.826 123.167 121.223 0.196 0.000 2.005 201 L HA -0.026 4.311 4.340 -0.005 0.000 0.207 201 L C 2.237 179.303 176.870 0.327 0.000 1.072 201 L CA 1.562 56.581 54.840 0.299 0.000 0.744 201 L CB -0.858 41.367 42.059 0.275 0.000 0.895 201 L HN 0.115 nan 8.230 nan 0.000 0.433 202 V N 0.311 120.359 119.914 0.223 0.000 2.282 202 V HA -0.368 3.749 4.120 -0.005 0.000 0.249 202 V C 2.445 178.618 176.094 0.132 0.000 1.057 202 V CA 2.141 64.544 62.300 0.173 0.000 1.032 202 V CB -1.025 30.868 31.823 0.117 0.000 0.645 202 V HN 0.644 nan 8.190 nan 0.000 0.447 203 N N 0.298 119.060 118.700 0.103 0.000 2.069 203 N HA -0.238 4.499 4.740 -0.005 0.000 0.191 203 N C 1.861 177.388 175.510 0.027 0.000 1.031 203 N CA 2.037 55.120 53.050 0.056 0.000 0.852 203 N CB -0.292 38.222 38.487 0.044 0.000 1.018 203 N HN 0.477 nan 8.380 nan 0.000 0.423 204 K N -1.079 119.346 120.400 0.041 0.000 2.032 204 K HA -0.174 4.143 4.320 -0.005 0.000 0.209 204 K C 0.992 177.446 176.600 -0.244 0.000 1.048 204 K CA 1.493 57.721 56.287 -0.098 0.000 0.927 204 K CB -0.229 32.212 32.500 -0.098 0.000 0.712 204 K HN 0.362 nan 8.250 nan 0.000 0.441 205 Y N -0.237 120.047 120.300 -0.027 0.000 2.461 205 Y HA 0.092 4.638 4.550 -0.005 0.000 0.277 205 Y C 1.393 177.200 175.900 -0.155 0.000 1.182 205 Y CA -0.110 57.907 58.100 -0.138 0.000 1.276 205 Y CB 0.240 38.532 38.460 -0.280 0.000 1.087 205 Y HN 0.174 nan 8.280 nan 0.000 0.519 206 N N -0.298 118.403 118.700 0.001 0.000 2.422 206 N HA -0.039 4.698 4.740 -0.005 0.000 0.181 206 N C 0.424 175.915 175.510 -0.031 0.000 1.080 206 N CA 0.274 53.316 53.050 -0.012 0.000 0.893 206 N CB 0.212 38.707 38.487 0.013 0.000 0.973 206 N HN 0.162 nan 8.380 nan 0.000 0.456 207 Q N -0.019 119.743 119.800 -0.063 0.000 2.396 207 Q HA 0.200 4.537 4.340 -0.005 0.000 0.221 207 Q C -0.170 175.773 176.000 -0.094 0.000 1.025 207 Q CA 0.063 55.825 55.803 -0.069 0.000 0.946 207 Q CB 1.179 29.859 28.738 -0.096 0.000 1.224 207 Q HN 0.193 nan 8.270 nan 0.000 0.539 208 I N 2.286 122.796 120.570 -0.100 0.000 2.390 208 I HA 0.213 4.380 4.170 -0.005 0.000 0.283 208 I C -0.528 175.428 176.117 -0.267 0.000 1.016 208 I CA -0.335 60.849 61.300 -0.193 0.000 1.151 208 I CB 0.675 38.541 38.000 -0.224 0.000 1.293 208 I HN 0.670 nan 8.210 nan 0.000 0.458 209 N N 1.696 120.257 118.700 -0.232 0.000 3.308 209 N HA 0.224 4.961 4.740 -0.005 0.000 0.276 209 N C -0.070 175.335 175.510 -0.175 0.000 1.533 209 N CA -0.883 52.041 53.050 -0.210 0.000 0.878 209 N CB 0.576 38.964 38.487 -0.166 0.000 1.566 209 N HN 0.015 nan 8.380 nan 0.000 0.546 210 S N -0.731 114.883 115.700 -0.143 0.000 2.500 210 S HA -0.053 4.414 4.470 -0.005 0.000 0.239 210 S C 0.765 175.314 174.600 -0.085 0.000 0.989 210 S CA 0.627 58.759 58.200 -0.112 0.000 0.951 210 S CB -0.686 62.460 63.200 -0.091 0.000 0.759 210 S HN 0.500 nan 8.310 nan 0.000 0.523 211 N N 0.996 119.635 118.700 -0.101 0.000 2.463 211 N HA -0.003 4.734 4.740 -0.005 0.000 0.181 211 N C 1.627 177.120 175.510 -0.028 0.000 1.078 211 N CA 1.356 54.365 53.050 -0.068 0.000 0.902 211 N CB 0.019 38.391 38.487 -0.192 0.000 0.970 211 N HN 0.684 nan 8.380 nan 0.000 0.451 212 T N -4.202 110.298 114.554 -0.090 0.000 2.966 212 T HA 0.224 4.571 4.350 -0.005 0.000 0.254 212 T C 0.464 175.102 174.700 -0.103 0.000 0.961 212 T CA -0.167 61.880 62.100 -0.088 0.000 0.915 212 T CB 0.017 68.806 68.868 -0.132 0.000 1.186 212 T HN -0.247 nan 8.240 nan 0.000 0.505 213 V N 3.515 123.364 119.914 -0.108 0.000 2.432 213 V HA 0.380 4.497 4.120 -0.005 0.000 0.271 213 V C 1.261 177.308 176.094 -0.078 0.000 1.046 213 V CA -0.389 61.847 62.300 -0.107 0.000 0.945 213 V CB 1.000 32.727 31.823 -0.160 0.000 0.992 213 V HN 0.417 nan 8.190 nan 0.000 0.471 214 L N 4.613 125.816 121.223 -0.034 0.000 2.162 214 L HA 0.268 4.605 4.340 -0.005 0.000 0.205 214 L C 0.423 177.267 176.870 -0.042 0.000 1.086 214 L CA 1.190 56.025 54.840 -0.008 0.000 0.778 214 L CB 0.034 42.130 42.059 0.062 0.000 0.928 214 L HN 0.574 nan 8.230 nan 0.000 0.446 215 F N 0.039 119.865 119.950 -0.206 0.000 2.596 215 F HA 0.523 5.047 4.527 -0.005 0.000 0.311 215 F C -2.806 172.891 175.800 -0.171 0.000 1.116 215 F CA -2.575 55.242 58.000 -0.305 0.000 0.957 215 F CB 1.543 40.235 39.000 -0.513 0.000 1.250 215 F HN -0.320 nan 8.300 nan 0.000 0.444 216 P HA 0.213 nan 4.420 nan 0.000 0.269 216 P C -1.052 175.979 177.300 -0.449 0.000 1.217 216 P CA -0.077 62.342 63.100 -1.136 0.000 0.783 216 P CB 0.524 31.729 31.700 -0.826 0.000 0.898 217 A N 2.359 125.009 122.820 -0.283 0.000 2.511 217 A HA 0.099 4.416 4.320 -0.005 0.000 0.242 217 A C 0.294 177.779 177.584 -0.165 0.000 1.069 217 A CA 0.090 52.025 52.037 -0.171 0.000 0.763 217 A CB -0.358 18.578 19.000 -0.106 0.000 1.001 217 A HN 0.406 nan 8.150 nan 0.000 0.498 218 Q N 0.948 120.666 119.800 -0.136 0.000 2.227 218 Q HA 0.489 4.826 4.340 -0.005 0.000 0.245 218 Q C 0.530 176.476 176.000 -0.089 0.000 0.926 218 Q CA 0.012 55.740 55.803 -0.126 0.000 0.895 218 Q CB 1.618 30.278 28.738 -0.128 0.000 1.230 218 Q HN 0.920 nan 8.270 nan 0.000 0.450 219 S N -0.712 114.941 115.700 -0.079 0.000 2.702 219 S HA 0.543 5.010 4.470 -0.005 0.000 0.272 219 S C 1.135 175.704 174.600 -0.051 0.000 1.068 219 S CA -0.225 57.942 58.200 -0.056 0.000 0.964 219 S CB 0.025 63.199 63.200 -0.044 0.000 1.307 219 S HN 0.664 nan 8.310 nan 0.000 0.567 220 G N -0.072 108.704 108.800 -0.039 0.000 2.448 220 G HA2 0.269 4.226 3.960 -0.005 0.000 0.218 220 G HA3 0.269 4.226 3.960 -0.005 0.000 0.218 220 G C 0.191 175.069 174.900 -0.037 0.000 1.135 220 G CA 0.332 45.411 45.100 -0.034 0.000 0.784 220 G HN 0.568 nan 8.290 nan 0.000 0.543 221 S N -1.071 114.606 115.700 -0.038 0.000 2.536 221 S HA 0.660 5.127 4.470 -0.005 0.000 0.287 221 S C 0.442 175.017 174.600 -0.042 0.000 1.101 221 S CA 0.017 58.197 58.200 -0.034 0.000 0.950 221 S CB 1.859 65.045 63.200 -0.023 0.000 1.056 221 S HN 1.198 nan 8.310 nan 0.000 0.481 222 G N 1.019 109.796 108.800 -0.038 0.000 2.697 222 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.240 222 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.240 222 G C -0.933 173.917 174.900 -0.082 0.000 1.346 222 G CA -0.345 44.735 45.100 -0.034 0.000 0.887 222 G HN 1.124 nan 8.290 nan 0.000 0.569 223 V N 1.063 120.923 119.914 -0.091 0.000 2.350 223 V HA 0.479 4.596 4.120 -0.005 0.000 0.285 223 V C 0.637 176.656 176.094 -0.126 0.000 1.014 223 V CA -0.385 61.795 62.300 -0.199 0.000 0.831 223 V CB 1.428 32.961 31.823 -0.484 0.000 1.000 223 V HN 0.848 nan 8.190 nan 0.000 0.433 224 K N 4.494 124.806 120.400 -0.147 0.000 2.339 224 K HA 0.534 4.850 4.320 -0.005 0.000 0.286 224 K C -0.411 176.086 176.600 -0.172 0.000 1.050 224 K CA -0.241 55.964 56.287 -0.136 0.000 0.956 224 K CB 1.114 33.521 32.500 -0.154 0.000 0.990 224 K HN 0.660 nan 8.250 nan 0.000 0.475 225 V N 0.248 120.094 119.914 -0.113 0.000 3.074 225 V HA 0.931 5.048 4.120 -0.005 0.000 0.314 225 V C -0.733 175.318 176.094 -0.071 0.000 1.117 225 V CA -0.891 61.356 62.300 -0.088 0.000 1.014 225 V CB 1.487 33.320 31.823 0.017 0.000 1.057 225 V HN 0.884 nan 8.190 nan 0.000 0.438 226 A N 1.069 123.890 122.820 0.002 0.000 2.387 226 A HA 0.936 5.253 4.320 -0.005 0.000 0.298 226 A C 0.274 177.994 177.584 0.227 0.000 1.165 226 A CA -0.125 51.979 52.037 0.111 0.000 0.814 226 A CB 1.342 20.467 19.000 0.208 0.000 1.357 226 A HN 1.804 nan 8.150 nan 0.000 0.443 227 T N -1.993 112.693 114.554 0.221 0.000 2.813 227 T HA 0.198 4.545 4.350 -0.005 0.000 0.297 227 T C 0.889 175.704 174.700 0.192 0.000 1.036 227 T CA 0.582 62.810 62.100 0.213 0.000 1.044 227 T CB 0.789 69.740 68.868 0.139 0.000 0.993 227 T HN 0.745 nan 8.240 nan 0.000 0.535 228 E N 0.843 121.066 120.200 0.038 0.000 2.130 228 E HA -0.216 4.131 4.350 -0.005 0.000 0.196 228 E C 2.273 178.770 176.600 -0.170 0.000 0.998 228 E CA 1.315 57.451 56.400 -0.439 0.000 0.806 228 E CB -0.541 28.709 29.700 -0.750 0.000 0.738 228 E HN 0.835 nan 8.360 nan 0.000 0.459 229 A N 0.886 123.675 122.820 -0.051 0.000 1.898 229 A HA -0.207 4.110 4.320 -0.005 0.000 0.216 229 A C 1.894 179.502 177.584 0.041 0.000 1.181 229 A CA 1.592 53.620 52.037 -0.015 0.000 0.620 229 A CB -0.424 18.577 19.000 0.001 0.000 0.819 229 A HN 0.302 nan 8.150 nan 0.000 0.442 230 E N -0.194 120.080 120.200 0.124 0.000 2.072 230 E HA -0.078 4.269 4.350 -0.005 0.000 0.191 230 E C 2.310 179.085 176.600 0.291 0.000 0.985 230 E CA 0.984 57.516 56.400 0.221 0.000 0.801 230 E CB -0.283 29.627 29.700 0.350 0.000 0.750 230 E HN 0.607 nan 8.360 nan 0.000 0.452 231 A N 1.402 124.434 122.820 0.353 0.000 1.898 231 A HA -0.167 4.150 4.320 -0.005 0.000 0.216 231 A C 2.051 179.751 177.584 0.194 0.000 1.181 231 A CA 1.183 53.459 52.037 0.398 0.000 0.620 231 A CB -0.342 18.893 19.000 0.392 0.000 0.819 231 A HN 0.059 nan 8.150 nan 0.000 0.442 232 R N -0.538 120.005 120.500 0.072 0.000 2.096 232 R HA -0.157 4.180 4.340 -0.005 0.000 0.235 232 R C 2.451 178.748 176.300 -0.005 0.000 1.127 232 R CA 1.602 57.712 56.100 0.017 0.000 0.968 232 R CB -0.352 29.926 30.300 -0.037 0.000 0.861 232 R HN 0.690 nan 8.270 nan 0.000 0.440 233 Q N -0.677 119.099 119.800 -0.040 0.000 2.061 233 Q HA -0.215 4.122 4.340 -0.005 0.000 0.204 233 Q C 1.800 177.652 176.000 -0.246 0.000 0.984 233 Q CA 1.744 57.453 55.803 -0.157 0.000 0.846 233 Q CB -0.168 28.439 28.738 -0.219 0.000 0.902 233 Q HN 0.454 nan 8.270 nan 0.000 0.421 234 W N 0.419 121.579 121.300 -0.234 0.000 2.402 234 W HA -0.118 4.539 4.660 -0.005 0.000 0.286 234 W C 2.033 178.462 176.519 -0.150 0.000 1.221 234 W CA 0.238 57.403 57.345 -0.300 0.000 1.257 234 W CB -0.254 28.823 29.460 -0.638 0.000 1.120 234 W HN 0.176 nan 8.180 nan 0.000 0.551 235 L N 0.156 121.465 121.223 0.143 0.000 1.989 235 L HA -0.267 4.069 4.340 -0.005 0.000 0.211 235 L C 2.382 179.284 176.870 0.054 0.000 1.071 235 L CA 2.304 57.207 54.840 0.104 0.000 0.749 235 L CB -1.131 40.980 42.059 0.087 0.000 0.890 235 L HN -0.228 nan 8.230 nan 0.000 0.431 236 S N -0.744 114.960 115.700 0.006 0.000 2.356 236 S HA -0.237 4.230 4.470 -0.005 0.000 0.223 236 S C 1.823 176.408 174.600 -0.024 0.000 1.032 236 S CA 1.321 59.511 58.200 -0.017 0.000 1.005 236 S CB -0.413 62.759 63.200 -0.046 0.000 0.867 236 S HN 0.596 nan 8.310 nan 0.000 0.449 237 E N 1.614 121.767 120.200 -0.078 0.000 2.097 237 E HA -0.140 4.206 4.350 -0.005 0.000 0.196 237 E C 1.596 178.235 176.600 0.065 0.000 1.000 237 E CA 1.289 57.642 56.400 -0.077 0.000 0.804 237 E CB -0.412 29.087 29.700 -0.335 0.000 0.740 237 E HN 0.523 nan 8.360 nan 0.000 0.454 238 L N -0.217 121.066 121.223 0.102 0.000 2.554 238 L HA 0.123 4.460 4.340 -0.005 0.000 0.226 238 L C 0.785 177.706 176.870 0.084 0.000 1.137 238 L CA 0.451 55.373 54.840 0.135 0.000 0.863 238 L CB -0.447 41.696 42.059 0.140 0.000 0.985 238 L HN 0.223 nan 8.230 nan 0.000 0.451 239 N N 0.410 119.145 118.700 0.057 0.000 2.747 239 N HA -0.199 4.538 4.740 -0.005 0.000 0.249 239 N C -0.505 175.027 175.510 0.036 0.000 1.107 239 N CA 0.450 53.521 53.050 0.036 0.000 0.707 239 N CB -1.279 37.224 38.487 0.027 0.000 1.054 239 N HN 0.256 nan 8.380 nan 0.000 0.555 240 L N 0.287 121.542 121.223 0.052 0.000 2.379 240 L HA 0.584 4.920 4.340 -0.005 0.000 0.269 240 L C -1.373 175.529 176.870 0.054 0.000 1.084 240 L CA -1.760 53.117 54.840 0.061 0.000 0.802 240 L CB 0.702 42.815 42.059 0.090 0.000 1.175 240 L HN 0.056 nan 8.230 nan 0.000 0.448 241 P HA 0.084 nan 4.420 nan 0.000 0.272 241 P C -0.365 176.965 177.300 0.050 0.000 1.230 241 P CA -0.218 62.908 63.100 0.044 0.000 0.788 241 P CB 0.644 32.369 31.700 0.042 0.000 0.949 242 N N -0.030 118.695 118.700 0.043 0.000 2.272 242 N HA -0.156 4.581 4.740 -0.005 0.000 0.185 242 N C 1.694 177.239 175.510 0.057 0.000 1.014 242 N CA 1.263 54.341 53.050 0.047 0.000 0.870 242 N CB -0.244 38.264 38.487 0.037 0.000 0.975 242 N HN 0.492 nan 8.380 nan 0.000 0.433 243 S N -0.320 115.411 115.700 0.052 0.000 2.469 243 S HA -0.084 4.383 4.470 -0.005 0.000 0.238 243 S C 1.887 176.523 174.600 0.059 0.000 0.998 243 S CA 0.516 58.748 58.200 0.052 0.000 0.957 243 S CB -0.477 62.748 63.200 0.042 0.000 0.764 243 S HN 0.395 nan 8.310 nan 0.000 0.514 244 C N 0.783 120.123 119.300 0.066 0.000 2.481 244 C HA 0.406 4.862 4.460 -0.005 0.000 0.275 244 C C 0.907 175.955 174.990 0.097 0.000 1.419 244 C CA -0.675 58.387 59.018 0.073 0.000 1.773 244 C CB -1.577 26.215 27.740 0.087 0.000 1.862 244 C HN 0.623 nan 8.230 nan 0.000 0.530 245 L N 2.470 123.760 121.223 0.112 0.000 2.278 245 L HA 0.344 4.680 4.340 -0.005 0.000 0.287 245 L C -0.366 176.617 176.870 0.188 0.000 1.072 245 L CA 0.652 55.587 54.840 0.159 0.000 0.819 245 L CB -0.172 41.969 42.059 0.136 0.000 1.176 245 L HN 0.106 nan 8.230 nan 0.000 0.435 246 K N 3.568 124.095 120.400 0.212 0.000 2.397 246 K HA 0.372 4.689 4.320 -0.005 0.000 0.253 246 K C -0.690 175.973 176.600 0.106 0.000 0.932 246 K CA -0.716 55.665 56.287 0.156 0.000 0.795 246 K CB 1.970 34.523 32.500 0.087 0.000 1.159 246 K HN 0.566 nan 8.250 nan 0.000 0.424 247 S N 2.068 117.734 115.700 -0.057 0.000 2.549 247 S HA 0.141 4.607 4.470 -0.005 0.000 0.279 247 S C -1.296 173.202 174.600 -0.171 0.000 1.321 247 S CA -0.093 57.834 58.200 -0.455 0.000 1.054 247 S CB 0.087 63.057 63.200 -0.384 0.000 0.899 247 S HN 0.499 nan 8.310 nan 0.000 0.497 248 Y N 4.370 124.474 120.300 -0.326 0.000 2.332 248 Y HA 0.491 5.038 4.550 -0.005 0.000 0.325 248 Y C 0.611 176.404 175.900 -0.179 0.000 1.054 248 Y CA 0.353 58.338 58.100 -0.192 0.000 1.119 248 Y CB 0.742 39.122 38.460 -0.133 0.000 1.168 248 Y HN 0.964 nan 8.280 nan 0.000 0.439 249 G N 2.877 111.348 108.800 -0.548 0.000 2.665 249 G HA2 -0.436 3.521 3.960 -0.005 0.000 0.326 249 G HA3 -0.436 3.521 3.960 -0.005 0.000 0.326 249 G C 1.149 175.943 174.900 -0.178 0.000 1.231 249 G CA 1.038 45.934 45.100 -0.340 0.000 0.992 249 G HN 1.412 nan 8.290 nan 0.000 0.549 250 S N 0.815 116.464 115.700 -0.084 0.000 2.603 250 S HA 0.515 4.981 4.470 -0.005 0.000 0.220 250 S C 1.134 175.725 174.600 -0.014 0.000 0.967 250 S CA 1.034 59.210 58.200 -0.041 0.000 0.920 250 S CB 0.223 63.419 63.200 -0.007 0.000 0.773 250 S HN 2.172 nan 8.310 nan 0.000 0.529 251 G N -0.570 108.196 108.800 -0.058 0.000 2.827 251 G HA2 0.581 4.538 3.960 -0.005 0.000 0.202 251 G HA3 0.581 4.538 3.960 -0.005 0.000 0.202 251 G C -1.930 172.823 174.900 -0.246 0.000 1.185 251 G CA -0.800 44.308 45.100 0.013 0.000 0.920 251 G HN 0.237 nan 8.290 nan 0.000 0.550 252 Y N -0.882 119.463 120.300 0.074 0.000 2.553 252 Y HA 0.621 5.168 4.550 -0.005 0.000 0.347 252 Y C 0.191 176.124 175.900 0.056 0.000 1.019 252 Y CA -0.753 57.398 58.100 0.086 0.000 1.032 252 Y CB 2.647 41.170 38.460 0.106 0.000 1.284 252 Y HN 0.560 nan 8.280 nan 0.000 0.466 253 V N -0.788 119.241 119.914 0.190 0.000 3.141 253 V HA 0.884 5.001 4.120 -0.005 0.000 0.312 253 V C -1.388 174.805 176.094 0.166 0.000 1.157 253 V CA -1.090 61.266 62.300 0.092 0.000 1.041 253 V CB 1.732 33.531 31.823 -0.040 0.000 1.071 253 V HN 0.448 nan 8.190 nan 0.000 0.441 254 V N 1.880 121.887 119.914 0.156 0.000 2.495 254 V HA 0.761 4.878 4.120 -0.005 0.000 0.298 254 V C 0.444 176.583 176.094 0.075 0.000 1.031 254 V CA 0.400 62.794 62.300 0.156 0.000 0.871 254 V CB 1.560 33.514 31.823 0.219 0.000 0.988 254 V HN 1.314 nan 8.190 nan 0.000 0.432 255 T N 0.624 115.208 114.554 0.051 0.000 2.905 255 T HA 0.732 5.078 4.350 -0.005 0.000 0.283 255 T C 0.063 174.752 174.700 -0.019 0.000 1.031 255 T CA -0.627 61.465 62.100 -0.015 0.000 1.002 255 T CB 1.708 70.549 68.868 -0.046 0.000 1.200 255 T HN 0.857 nan 8.240 nan 0.000 0.560 256 V N -0.510 119.300 119.914 -0.173 0.000 2.999 256 V HA 0.314 4.431 4.120 -0.005 0.000 0.307 256 V C 0.113 176.113 176.094 -0.156 0.000 1.084 256 V CA -0.644 61.467 62.300 -0.316 0.000 1.155 256 V CB 0.034 31.164 31.823 -1.155 0.000 0.975 256 V HN 0.959 nan 8.190 nan 0.000 0.490 257 D N 2.638 123.076 120.400 0.064 0.000 2.325 257 D HA 0.289 4.925 4.640 -0.005 0.000 0.251 257 D C 0.570 176.914 176.300 0.074 0.000 1.196 257 D CA -0.043 54.017 54.000 0.100 0.000 0.866 257 D CB 0.936 41.846 40.800 0.183 0.000 1.101 257 D HN 0.612 nan 8.370 nan 0.000 0.476 258 L N 2.808 124.047 121.223 0.027 0.000 2.607 258 L HA 0.056 4.393 4.340 -0.005 0.000 0.228 258 L C 2.035 178.930 176.870 0.043 0.000 1.123 258 L CA 0.005 54.876 54.840 0.051 0.000 0.890 258 L CB -0.161 41.916 42.059 0.030 0.000 1.103 258 L HN 0.384 nan 8.230 nan 0.000 0.468 259 T N 0.357 114.932 114.554 0.035 0.000 2.635 259 T HA -0.147 4.200 4.350 -0.005 0.000 0.267 259 T C -0.506 174.192 174.700 -0.004 0.000 1.040 259 T CA 1.451 63.563 62.100 0.020 0.000 1.156 259 T CB -1.372 67.509 68.868 0.021 0.000 0.863 259 T HN 0.221 nan 8.240 nan 0.000 0.430 260 P HA 0.018 nan 4.420 nan 0.000 0.216 260 P C 1.575 178.811 177.300 -0.107 0.000 1.150 260 P CA 0.828 63.873 63.100 -0.090 0.000 0.837 260 P CB -0.283 31.328 31.700 -0.148 0.000 0.786 261 L N -1.057 120.113 121.223 -0.088 0.000 2.046 261 L HA -0.203 4.133 4.340 -0.005 0.000 0.208 261 L C 2.626 179.515 176.870 0.032 0.000 1.077 261 L CA 1.606 56.423 54.840 -0.038 0.000 0.747 261 L CB -1.017 41.047 42.059 0.008 0.000 0.896 261 L HN 0.001 nan 8.230 nan 0.000 0.432 262 Q N -0.010 119.810 119.800 0.033 0.000 2.079 262 Q HA -0.212 4.125 4.340 -0.005 0.000 0.200 262 Q C 2.260 178.290 176.000 0.049 0.000 0.974 262 Q CA 1.422 57.254 55.803 0.048 0.000 0.840 262 Q CB -0.013 28.749 28.738 0.041 0.000 0.898 262 Q HN 0.393 nan 8.270 nan 0.000 0.430 263 K N 0.272 120.689 120.400 0.028 0.000 2.032 263 K HA -0.143 4.174 4.320 -0.005 0.000 0.209 263 K C 2.080 178.718 176.600 0.063 0.000 1.048 263 K CA 1.482 57.788 56.287 0.031 0.000 0.927 263 K CB -0.084 32.415 32.500 -0.002 0.000 0.712 263 K HN 0.189 nan 8.250 nan 0.000 0.441 264 M N 0.256 119.886 119.600 0.050 0.000 2.082 264 M HA -0.225 4.252 4.480 -0.005 0.000 0.258 264 M C 2.184 178.641 176.300 0.261 0.000 1.069 264 M CA 1.543 56.933 55.300 0.149 0.000 1.102 264 M CB -0.352 32.310 32.600 0.105 0.000 1.336 264 M HN -0.024 nan 8.290 nan 0.000 0.404 265 V N 0.128 120.155 119.914 0.189 0.000 2.295 265 V HA -0.311 3.806 4.120 -0.005 0.000 0.246 265 V C 2.205 178.382 176.094 0.138 0.000 1.049 265 V CA 1.956 64.353 62.300 0.163 0.000 1.024 265 V CB -0.900 30.992 31.823 0.114 0.000 0.648 265 V HN 0.515 nan 8.190 nan 0.000 0.447 266 Q N -0.257 119.610 119.800 0.113 0.000 2.077 266 Q HA -0.269 4.068 4.340 -0.005 0.000 0.206 266 Q C 2.090 178.166 176.000 0.126 0.000 0.989 266 Q CA 2.085 57.946 55.803 0.096 0.000 0.853 266 Q CB -0.304 28.479 28.738 0.074 0.000 0.907 266 Q HN 0.633 nan 8.270 nan 0.000 0.418 267 D N 0.187 120.692 120.400 0.175 0.000 2.178 267 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 267 D C 1.799 178.285 176.300 0.310 0.000 0.980 267 D CA 0.884 55.031 54.000 0.244 0.000 0.842 267 D CB -0.123 40.840 40.800 0.272 0.000 0.948 267 D HN 0.287 nan 8.370 nan 0.000 0.472 268 I N 1.204 121.960 120.570 0.311 0.000 2.142 268 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 268 I C 1.889 178.031 176.117 0.042 0.000 1.078 268 I CA 1.106 62.500 61.300 0.157 0.000 1.343 268 I CB -0.157 37.929 38.000 0.143 0.000 1.046 268 I HN -0.143 nan 8.210 nan 0.000 0.405 269 D N 1.037 121.472 120.400 0.058 0.000 2.149 269 D HA -0.150 4.487 4.640 -0.005 0.000 0.198 269 D C 2.188 178.507 176.300 0.032 0.000 0.990 269 D CA 1.549 55.566 54.000 0.028 0.000 0.839 269 D CB -0.592 40.228 40.800 0.033 0.000 0.948 269 D HN 0.435 nan 8.370 nan 0.000 0.460 270 G N 0.758 109.596 108.800 0.063 0.000 2.485 270 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.221 270 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.221 270 G C 1.698 176.628 174.900 0.050 0.000 1.115 270 G CA 0.277 45.417 45.100 0.066 0.000 0.751 270 G HN 0.295 nan 8.290 nan 0.000 0.567 271 L N 0.061 121.301 121.223 0.028 0.000 2.291 271 L HA 0.252 4.589 4.340 -0.005 0.000 0.214 271 L C 1.528 178.386 176.870 -0.021 0.000 1.120 271 L CA 0.503 55.336 54.840 -0.012 0.000 0.799 271 L CB -0.683 41.309 42.059 -0.110 0.000 0.925 271 L HN 0.466 nan 8.230 nan 0.000 0.446 272 G N -0.839 107.950 108.800 -0.018 0.000 2.555 272 G HA2 0.070 4.026 3.960 -0.005 0.000 0.686 272 G HA3 0.070 4.026 3.960 -0.005 0.000 0.686 272 G C -0.521 174.359 174.900 -0.034 0.000 1.275 272 G CA -0.684 44.405 45.100 -0.019 0.000 0.871 272 G HN 0.304 nan 8.290 nan 0.000 0.603 273 A N 1.606 124.409 122.820 -0.028 0.000 2.462 273 A HA 0.703 5.020 4.320 -0.005 0.000 0.243 273 A C -0.615 176.942 177.584 -0.045 0.000 1.076 273 A CA 0.088 52.104 52.037 -0.034 0.000 0.773 273 A CB -0.270 18.715 19.000 -0.024 0.000 1.010 273 A HN 0.930 nan 8.150 nan 0.000 0.493 274 P HA 0.292 nan 4.420 nan 0.000 0.273 274 P C 0.596 177.867 177.300 -0.047 0.000 1.250 274 P CA 0.060 63.123 63.100 -0.063 0.000 0.793 274 P CB 0.444 32.099 31.700 -0.074 0.000 1.011 275 G N 0.375 109.147 108.800 -0.047 0.000 2.516 275 G HA2 0.083 4.040 3.960 -0.005 0.000 0.276 275 G HA3 0.083 4.040 3.960 -0.005 0.000 0.276 275 G C 0.790 175.669 174.900 -0.034 0.000 1.390 275 G CA -0.489 44.590 45.100 -0.037 0.000 1.050 275 G HN 0.427 nan 8.290 nan 0.000 0.519 276 K N -0.082 120.301 120.400 -0.028 0.000 2.147 276 K HA -0.090 4.227 4.320 -0.005 0.000 0.205 276 K C 1.760 178.344 176.600 -0.027 0.000 1.049 276 K CA 1.480 57.752 56.287 -0.025 0.000 0.936 276 K CB -0.011 32.478 32.500 -0.019 0.000 0.722 276 K HN 0.584 nan 8.250 nan 0.000 0.446 277 D N -0.298 120.084 120.400 -0.030 0.000 2.363 277 D HA -0.026 4.611 4.640 -0.005 0.000 0.226 277 D C 0.237 176.513 176.300 -0.040 0.000 1.020 277 D CA 0.297 54.279 54.000 -0.030 0.000 0.892 277 D CB 0.266 41.050 40.800 -0.028 0.000 0.900 277 D HN -0.081 nan 8.370 nan 0.000 0.531 278 S N -1.486 114.185 115.700 -0.048 0.000 2.931 278 S HA -0.149 4.318 4.470 -0.005 0.000 0.271 278 S C 0.059 174.607 174.600 -0.086 0.000 1.309 278 S CA 0.693 58.855 58.200 -0.064 0.000 1.181 278 S CB -1.073 62.088 63.200 -0.065 0.000 1.435 278 S HN 0.573 nan 8.310 nan 0.000 0.670 279 K N 0.197 120.550 120.400 -0.077 0.000 2.306 279 K HA 0.733 5.050 4.320 -0.005 0.000 0.236 279 K C -0.679 175.867 176.600 -0.090 0.000 1.013 279 K CA -0.807 55.425 56.287 -0.092 0.000 0.857 279 K CB 1.566 34.022 32.500 -0.073 0.000 1.214 279 K HN 0.140 nan 8.250 nan 0.000 0.449 280 L N 1.845 123.003 121.223 -0.108 0.000 2.372 280 L HA 0.274 4.611 4.340 -0.005 0.000 0.274 280 L C -0.589 176.226 176.870 -0.092 0.000 0.988 280 L CA -0.516 54.263 54.840 -0.102 0.000 0.833 280 L CB 1.606 43.586 42.059 -0.133 0.000 1.236 280 L HN 0.644 nan 8.230 nan 0.000 0.410 281 E N 5.114 125.274 120.200 -0.066 0.000 2.344 281 E HA 0.366 4.713 4.350 -0.005 0.000 0.270 281 E C -0.938 175.638 176.600 -0.040 0.000 1.021 281 E CA 0.156 56.523 56.400 -0.054 0.000 0.887 281 E CB 1.453 31.130 29.700 -0.039 0.000 0.997 281 E HN 0.571 nan 8.360 nan 0.000 0.429 282 M N 2.337 121.920 119.600 -0.028 0.000 2.470 282 M HA 0.132 4.609 4.480 -0.005 0.000 0.285 282 M C -0.466 175.850 176.300 0.027 0.000 1.213 282 M CA -0.965 54.341 55.300 0.010 0.000 0.901 282 M CB 2.226 34.855 32.600 0.048 0.000 1.718 282 M HN 0.403 nan 8.290 nan 0.000 0.469 283 D N 1.630 122.057 120.400 0.045 0.000 2.362 283 D HA 0.094 4.731 4.640 -0.005 0.000 0.242 283 D C -0.019 176.339 176.300 0.097 0.000 1.132 283 D CA 0.161 54.193 54.000 0.052 0.000 0.907 283 D CB 0.901 41.727 40.800 0.044 0.000 1.195 283 D HN 0.765 nan 8.370 nan 0.000 0.429 284 N N 1.077 119.831 118.700 0.090 0.000 2.149 284 N HA -0.193 4.544 4.740 -0.005 0.000 0.188 284 N C 1.741 177.352 175.510 0.169 0.000 1.019 284 N CA 1.423 54.557 53.050 0.140 0.000 0.857 284 N CB -0.072 38.474 38.487 0.099 0.000 0.997 284 N HN 0.594 nan 8.380 nan 0.000 0.426 285 A N 1.477 124.365 122.820 0.114 0.000 1.902 285 A HA -0.191 4.125 4.320 -0.005 0.000 0.217 285 A C 2.088 179.738 177.584 0.111 0.000 1.181 285 A CA 1.359 53.455 52.037 0.097 0.000 0.623 285 A CB -0.428 18.614 19.000 0.069 0.000 0.818 285 A HN 0.210 nan 8.150 nan 0.000 0.443 286 K N -1.866 118.607 120.400 0.122 0.000 2.057 286 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 286 K C 1.953 178.669 176.600 0.193 0.000 1.050 286 K CA 1.574 57.940 56.287 0.132 0.000 0.935 286 K CB -0.407 32.157 32.500 0.108 0.000 0.715 286 K HN 0.486 nan 8.250 nan 0.000 0.439 287 Y N 1.830 122.199 120.300 0.115 0.000 2.097 287 Y HA -0.286 4.261 4.550 -0.005 0.000 0.282 287 Y C 2.263 178.313 175.900 0.250 0.000 1.152 287 Y CA 1.801 60.007 58.100 0.177 0.000 1.136 287 Y CB -0.220 38.306 38.460 0.110 0.000 0.975 287 Y HN 0.165 nan 8.280 nan 0.000 0.498 288 Q N 0.181 120.015 119.800 0.056 0.000 2.135 288 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 288 Q C 2.546 178.513 176.000 -0.055 0.000 0.981 288 Q CA 1.563 57.343 55.803 -0.039 0.000 0.856 288 Q CB -0.919 27.860 28.738 0.067 0.000 0.902 288 Q HN 0.648 nan 8.270 nan 0.000 0.425 289 A N -0.162 122.672 122.820 0.024 0.000 1.898 289 A HA -0.175 4.141 4.320 -0.005 0.000 0.216 289 A C 1.886 179.489 177.584 0.030 0.000 1.181 289 A CA 1.278 53.333 52.037 0.031 0.000 0.620 289 A CB -1.097 17.943 19.000 0.067 0.000 0.819 289 A HN 0.554 nan 8.150 nan 0.000 0.442 290 W N 0.669 121.912 121.300 -0.095 0.000 2.338 290 W HA -0.248 4.409 4.660 -0.005 0.000 0.304 290 W C 2.348 178.806 176.519 -0.102 0.000 1.212 290 W CA 2.146 59.443 57.345 -0.080 0.000 1.264 290 W CB -0.317 29.095 29.460 -0.079 0.000 1.142 290 W HN 0.498 nan 8.180 nan 0.000 0.512 291 Q N -0.006 119.546 119.800 -0.414 0.000 2.079 291 Q HA -0.187 4.150 4.340 -0.005 0.000 0.200 291 Q C 2.225 177.995 176.000 -0.383 0.000 0.974 291 Q CA 2.406 57.829 55.803 -0.634 0.000 0.840 291 Q CB -0.482 27.957 28.738 -0.498 0.000 0.898 291 Q HN 0.207 nan 8.270 nan 0.000 0.430 292 S N 0.061 115.622 115.700 -0.231 0.000 2.370 292 S HA -0.151 4.315 4.470 -0.005 0.000 0.226 292 S C 1.791 176.299 174.600 -0.153 0.000 1.033 292 S CA 1.180 59.296 58.200 -0.140 0.000 1.011 292 S CB -0.668 62.484 63.200 -0.080 0.000 0.852 292 S HN 0.703 nan 8.310 nan 0.000 0.457 293 G N 0.140 108.823 108.800 -0.195 0.000 2.408 293 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.217 293 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.217 293 G C 1.221 175.987 174.900 -0.222 0.000 1.150 293 G CA 0.404 45.402 45.100 -0.170 0.000 0.776 293 G HN 0.492 nan 8.290 nan 0.000 0.542 294 F N 1.429 121.032 119.950 -0.578 0.000 2.113 294 F HA 0.040 4.564 4.527 -0.005 0.000 0.297 294 F C 2.608 178.250 175.800 -0.262 0.000 1.103 294 F CA 1.979 59.662 58.000 -0.529 0.000 1.248 294 F CB -0.008 38.378 39.000 -1.022 0.000 0.999 294 F HN 0.071 nan 8.300 nan 0.000 0.475 295 K N 0.582 120.945 120.400 -0.061 0.000 2.152 295 K HA -0.206 4.111 4.320 -0.005 0.000 0.206 295 K C 2.098 178.649 176.600 -0.082 0.000 1.048 295 K CA 1.255 57.522 56.287 -0.033 0.000 0.933 295 K CB -0.430 32.064 32.500 -0.011 0.000 0.721 295 K HN 0.365 nan 8.250 nan 0.000 0.447 296 A N 1.206 123.962 122.820 -0.107 0.000 1.902 296 A HA -0.171 4.145 4.320 -0.005 0.000 0.217 296 A C 2.064 179.583 177.584 -0.109 0.000 1.181 296 A CA 1.228 53.212 52.037 -0.088 0.000 0.623 296 A CB -0.379 18.574 19.000 -0.079 0.000 0.818 296 A HN 0.373 nan 8.150 nan 0.000 0.443 297 Q N -0.431 119.261 119.800 -0.181 0.000 2.079 297 Q HA -0.191 4.145 4.340 -0.005 0.000 0.200 297 Q C 1.974 177.851 176.000 -0.205 0.000 0.974 297 Q CA 1.632 57.309 55.803 -0.210 0.000 0.840 297 Q CB -0.519 28.050 28.738 -0.282 0.000 0.898 297 Q HN 0.918 nan 8.270 nan 0.000 0.430 298 E N 0.792 120.869 120.200 -0.205 0.000 2.085 298 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 298 E C 1.529 178.166 176.600 0.062 0.000 0.994 298 E CA 0.970 57.381 56.400 0.018 0.000 0.801 298 E CB 0.231 30.006 29.700 0.125 0.000 0.743 298 E HN 0.199 nan 8.360 nan 0.000 0.453 299 E N 0.614 120.820 120.200 0.010 0.000 2.153 299 E HA -0.160 4.187 4.350 -0.005 0.000 0.194 299 E C 1.832 178.433 176.600 0.001 0.000 0.988 299 E CA 0.660 57.070 56.400 0.016 0.000 0.811 299 E CB -0.298 29.401 29.700 -0.003 0.000 0.746 299 E HN 0.344 nan 8.360 nan 0.000 0.466 300 N N 0.504 119.188 118.700 -0.027 0.000 2.120 300 N HA -0.096 4.640 4.740 -0.005 0.000 0.188 300 N C 1.923 177.428 175.510 -0.009 0.000 1.024 300 N CA 1.000 54.034 53.050 -0.027 0.000 0.852 300 N CB -0.291 38.170 38.487 -0.044 0.000 1.003 300 N HN 0.215 nan 8.380 nan 0.000 0.424 301 M N 0.705 120.298 119.600 -0.012 0.000 2.117 301 M HA -0.121 4.356 4.480 -0.005 0.000 0.262 301 M C 2.136 178.509 176.300 0.122 0.000 1.065 301 M CA 1.286 56.621 55.300 0.059 0.000 1.114 301 M CB -0.106 32.437 32.600 -0.095 0.000 1.361 301 M HN 0.033 nan 8.290 nan 0.000 0.408 302 K N -0.411 120.058 120.400 0.116 0.000 2.057 302 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 302 K C 1.759 178.307 176.600 -0.087 0.000 1.049 302 K CA 1.749 58.017 56.287 -0.031 0.000 0.931 302 K CB -0.022 32.504 32.500 0.043 0.000 0.714 302 K HN 0.233 nan 8.250 nan 0.000 0.440 303 T N 0.134 114.663 114.554 -0.042 0.000 2.746 303 T HA -0.108 4.239 4.350 -0.005 0.000 0.267 303 T C 1.696 176.352 174.700 -0.074 0.000 1.039 303 T CA 1.789 63.859 62.100 -0.050 0.000 1.142 303 T CB -0.327 68.523 68.868 -0.030 0.000 0.866 303 T HN 0.351 nan 8.240 nan 0.000 0.444 304 T N 2.462 116.974 114.554 -0.070 0.000 2.684 304 T HA -0.076 4.271 4.350 -0.005 0.000 0.267 304 T C 1.872 176.422 174.700 -0.249 0.000 1.036 304 T CA 1.004 63.032 62.100 -0.119 0.000 1.148 304 T CB -0.492 68.341 68.868 -0.057 0.000 0.863 304 T HN 0.113 nan 8.240 nan 0.000 0.436 305 L N 1.212 122.274 121.223 -0.269 0.000 2.017 305 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 305 L C 2.589 179.329 176.870 -0.218 0.000 1.073 305 L CA 1.855 56.492 54.840 -0.337 0.000 0.745 305 L CB -0.934 40.921 42.059 -0.340 0.000 0.894 305 L HN 0.280 nan 8.230 nan 0.000 0.432 306 Q N -1.251 118.449 119.800 -0.167 0.000 2.061 306 Q HA -0.240 4.097 4.340 -0.005 0.000 0.204 306 Q C 1.941 177.897 176.000 -0.075 0.000 0.984 306 Q CA 2.643 58.383 55.803 -0.105 0.000 0.846 306 Q CB -0.206 28.482 28.738 -0.084 0.000 0.902 306 Q HN 0.563 nan 8.270 nan 0.000 0.421 307 T N 1.562 116.070 114.554 -0.076 0.000 2.720 307 T HA -0.152 4.195 4.350 -0.005 0.000 0.268 307 T C 1.808 176.496 174.700 -0.019 0.000 1.037 307 T CA 1.504 63.578 62.100 -0.043 0.000 1.144 307 T CB -0.193 68.653 68.868 -0.037 0.000 0.864 307 T HN 0.262 nan 8.240 nan 0.000 0.444 308 L N 1.003 122.194 121.223 -0.053 0.000 2.072 308 L HA -0.073 4.263 4.340 -0.005 0.000 0.205 308 L C 3.083 180.002 176.870 0.080 0.000 1.079 308 L CA 1.600 56.456 54.840 0.026 0.000 0.752 308 L CB -1.228 40.767 42.059 -0.106 0.000 0.906 308 L HN 0.420 nan 8.230 nan 0.000 0.436 309 T N -3.170 111.397 114.554 0.022 0.000 2.867 309 T HA -0.199 4.148 4.350 -0.005 0.000 0.268 309 T C 1.783 176.537 174.700 0.090 0.000 1.057 309 T CA 0.971 63.121 62.100 0.083 0.000 1.136 309 T CB -0.262 68.621 68.868 0.025 0.000 0.874 309 T HN 0.347 nan 8.240 nan 0.000 0.466 310 Q N 0.942 120.749 119.800 0.011 0.000 2.079 310 Q HA -0.020 4.317 4.340 -0.005 0.000 0.200 310 Q C 2.525 178.465 176.000 -0.101 0.000 0.974 310 Q CA 1.299 57.083 55.803 -0.032 0.000 0.840 310 Q CB -0.157 28.559 28.738 -0.036 0.000 0.898 310 Q HN 0.552 nan 8.270 nan 0.000 0.430 311 K N -0.040 120.299 120.400 -0.101 0.000 2.057 311 K HA -0.205 4.112 4.320 -0.005 0.000 0.207 311 K C 2.036 178.224 176.600 -0.687 0.000 1.049 311 K CA 1.416 57.545 56.287 -0.262 0.000 0.931 311 K CB -0.297 32.180 32.500 -0.040 0.000 0.714 311 K HN 0.216 nan 8.250 nan 0.000 0.440 312 Y N 1.831 121.810 120.300 -0.535 0.000 2.081 312 Y HA -0.292 4.255 4.550 -0.005 0.000 0.280 312 Y C 2.213 177.929 175.900 -0.306 0.000 1.163 312 Y CA 1.852 59.676 58.100 -0.460 0.000 1.135 312 Y CB -0.611 37.800 38.460 -0.080 0.000 0.970 312 Y HN -0.084 nan 8.280 nan 0.000 0.498 313 S N 0.886 116.234 115.700 -0.587 0.000 2.383 313 S HA -0.217 4.250 4.470 -0.005 0.000 0.229 313 S C 1.686 176.024 174.600 -0.436 0.000 1.030 313 S CA 1.469 59.338 58.200 -0.552 0.000 1.002 313 S CB -0.439 62.665 63.200 -0.159 0.000 0.829 313 S HN 0.580 nan 8.310 nan 0.000 0.467 314 N N 1.557 120.048 118.700 -0.347 0.000 2.270 314 N HA 0.098 4.835 4.740 -0.005 0.000 0.181 314 N C 1.778 177.170 175.510 -0.197 0.000 1.016 314 N CA 1.081 53.996 53.050 -0.224 0.000 0.870 314 N CB -0.590 37.802 38.487 -0.158 0.000 0.979 314 N HN 0.405 nan 8.380 nan 0.000 0.431 315 A N 1.001 123.609 122.820 -0.353 0.000 1.902 315 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 315 A C 2.174 179.690 177.584 -0.113 0.000 1.181 315 A CA 1.674 53.600 52.037 -0.185 0.000 0.623 315 A CB -0.732 17.914 19.000 -0.590 0.000 0.818 315 A HN 0.307 nan 8.150 nan 0.000 0.443 316 N N -0.269 118.210 118.700 -0.368 0.000 2.188 316 N HA -0.128 4.609 4.740 -0.005 0.000 0.184 316 N C 1.958 177.435 175.510 -0.055 0.000 1.018 316 N CA 1.728 54.628 53.050 -0.250 0.000 0.858 316 N CB -0.253 37.916 38.487 -0.529 0.000 0.989 316 N HN 0.360 nan 8.380 nan 0.000 0.426 317 S N -0.433 115.206 115.700 -0.101 0.000 2.383 317 S HA -0.042 4.425 4.470 -0.005 0.000 0.227 317 S C 1.910 176.520 174.600 0.017 0.000 1.026 317 S CA 0.829 59.010 58.200 -0.032 0.000 0.981 317 S CB -0.430 62.733 63.200 -0.062 0.000 0.818 317 S HN 0.457 nan 8.310 nan 0.000 0.472 318 L N -0.129 121.116 121.223 0.037 0.000 2.017 318 L HA -0.047 4.290 4.340 -0.005 0.000 0.208 318 L C 2.242 179.170 176.870 0.096 0.000 1.073 318 L CA 1.930 56.804 54.840 0.056 0.000 0.745 318 L CB -0.573 41.542 42.059 0.094 0.000 0.894 318 L HN 0.494 nan 8.230 nan 0.000 0.432 319 Y N 0.528 120.859 120.300 0.052 0.000 2.165 319 Y HA -0.348 4.199 4.550 -0.004 0.000 0.286 319 Y C 2.260 178.197 175.900 0.063 0.000 1.155 319 Y CA 2.203 60.350 58.100 0.079 0.000 1.164 319 Y CB -0.209 38.314 38.460 0.105 0.000 0.978 319 Y HN 0.413 nan 8.280 nan 0.000 0.513 320 D N -0.505 120.026 120.400 0.218 0.000 2.178 320 D HA -0.193 4.444 4.640 -0.005 0.000 0.201 320 D C 1.700 178.024 176.300 0.039 0.000 0.980 320 D CA 1.486 55.567 54.000 0.135 0.000 0.842 320 D CB -0.244 40.624 40.800 0.113 0.000 0.948 320 D HN 0.286 nan 8.370 nan 0.000 0.472 321 N N -0.256 118.446 118.700 0.003 0.000 2.166 321 N HA -0.089 4.647 4.740 -0.005 0.000 0.186 321 N C 1.900 177.360 175.510 -0.083 0.000 1.019 321 N CA 0.569 53.597 53.050 -0.038 0.000 0.856 321 N CB -0.242 38.212 38.487 -0.056 0.000 0.993 321 N HN 0.330 nan 8.380 nan 0.000 0.426 322 L N 0.095 121.235 121.223 -0.137 0.000 2.056 322 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 322 L C 2.201 179.076 176.870 0.009 0.000 1.078 322 L CA 0.627 55.357 54.840 -0.183 0.000 0.749 322 L CB -0.538 41.367 42.059 -0.257 0.000 0.901 322 L HN -0.052 nan 8.230 nan 0.000 0.433 323 V N 0.162 120.047 119.914 -0.048 0.000 2.332 323 V HA -0.323 3.794 4.120 -0.005 0.000 0.248 323 V C 2.523 178.657 176.094 0.066 0.000 1.055 323 V CA 1.837 64.151 62.300 0.024 0.000 1.038 323 V CB -0.579 31.277 31.823 0.054 0.000 0.651 323 V HN 0.427 nan 8.190 nan 0.000 0.450 324 K N -0.424 120.008 120.400 0.053 0.000 2.057 324 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 324 K C 2.070 178.709 176.600 0.066 0.000 1.049 324 K CA 1.373 57.696 56.287 0.061 0.000 0.931 324 K CB -0.390 32.134 32.500 0.041 0.000 0.714 324 K HN 0.347 nan 8.250 nan 0.000 0.440 325 V N 2.064 122.014 119.914 0.060 0.000 2.287 325 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 325 V C 2.250 178.444 176.094 0.167 0.000 1.053 325 V CA 1.653 64.008 62.300 0.090 0.000 1.027 325 V CB -0.462 31.391 31.823 0.051 0.000 0.646 325 V HN 0.285 nan 8.190 nan 0.000 0.447 326 L N -0.264 121.092 121.223 0.222 0.000 1.989 326 L HA -0.204 4.132 4.340 -0.005 0.000 0.211 326 L C 2.663 179.610 176.870 0.128 0.000 1.071 326 L CA 2.000 56.967 54.840 0.211 0.000 0.749 326 L CB -0.769 41.389 42.059 0.165 0.000 0.890 326 L HN 0.308 nan 8.230 nan 0.000 0.431 327 S N -0.700 115.040 115.700 0.068 0.000 2.356 327 S HA -0.171 4.296 4.470 -0.005 0.000 0.223 327 S C 2.201 176.843 174.600 0.070 0.000 1.032 327 S CA 1.543 59.756 58.200 0.021 0.000 1.005 327 S CB -0.162 63.058 63.200 0.034 0.000 0.867 327 S HN 0.332 nan 8.310 nan 0.000 0.449 328 S N 1.142 116.892 115.700 0.084 0.000 2.368 328 S HA -0.108 4.359 4.470 -0.005 0.000 0.225 328 S C 2.135 176.783 174.600 0.081 0.000 1.030 328 S CA 1.541 59.786 58.200 0.076 0.000 0.999 328 S CB -0.663 62.573 63.200 0.061 0.000 0.844 328 S HN 0.584 nan 8.310 nan 0.000 0.459 329 T N 2.463 117.079 114.554 0.103 0.000 2.708 329 T HA 0.003 4.349 4.350 -0.005 0.000 0.266 329 T C 1.752 176.536 174.700 0.139 0.000 1.037 329 T CA 1.190 63.360 62.100 0.117 0.000 1.146 329 T CB -0.400 68.554 68.868 0.143 0.000 0.865 329 T HN 0.300 nan 8.240 nan 0.000 0.435 330 I N 1.204 121.864 120.570 0.150 0.000 2.226 330 I HA -0.175 3.992 4.170 -0.005 0.000 0.245 330 I C 2.678 178.843 176.117 0.080 0.000 1.100 330 I CA 0.969 62.339 61.300 0.115 0.000 1.374 330 I CB -0.345 37.687 38.000 0.052 0.000 1.057 330 I HN 0.189 nan 8.210 nan 0.000 0.413 331 S N 0.296 116.040 115.700 0.073 0.000 2.370 331 S HA -0.186 4.281 4.470 -0.005 0.000 0.226 331 S C 2.173 176.811 174.600 0.063 0.000 1.033 331 S CA 1.753 59.996 58.200 0.071 0.000 1.011 331 S CB -0.327 62.920 63.200 0.078 0.000 0.852 331 S HN 0.388 nan 8.310 nan 0.000 0.457 332 S N 1.675 117.413 115.700 0.063 0.000 2.382 332 S HA -0.050 4.417 4.470 -0.005 0.000 0.228 332 S C 2.204 176.837 174.600 0.056 0.000 1.027 332 S CA 1.060 59.291 58.200 0.053 0.000 0.991 332 S CB -0.371 62.856 63.200 0.046 0.000 0.823 332 S HN 0.496 nan 8.310 nan 0.000 0.469 333 S N 1.514 117.257 115.700 0.072 0.000 2.382 333 S HA -0.008 4.459 4.470 -0.005 0.000 0.228 333 S C 1.731 176.367 174.600 0.061 0.000 1.027 333 S CA 0.715 58.959 58.200 0.074 0.000 0.991 333 S CB -0.340 62.925 63.200 0.109 0.000 0.823 333 S HN 0.208 nan 8.310 nan 0.000 0.469 334 L N 1.980 123.238 121.223 0.059 0.000 2.056 334 L HA -0.019 4.318 4.340 -0.005 0.000 0.207 334 L C 2.215 179.115 176.870 0.050 0.000 1.078 334 L CA 1.623 56.493 54.840 0.051 0.000 0.749 334 L CB -1.150 40.940 42.059 0.051 0.000 0.901 334 L HN 0.321 nan 8.230 nan 0.000 0.433 335 E N -1.354 118.875 120.200 0.049 0.000 2.058 335 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 335 E C 1.939 178.567 176.600 0.047 0.000 0.997 335 E CA 1.898 58.326 56.400 0.045 0.000 0.801 335 E CB -0.187 29.535 29.700 0.038 0.000 0.746 335 E HN 0.462 nan 8.360 nan 0.000 0.450 336 T N 0.874 115.454 114.554 0.044 0.000 2.720 336 T HA -0.197 4.150 4.350 -0.005 0.000 0.268 336 T C 1.947 176.673 174.700 0.044 0.000 1.037 336 T CA 1.361 63.485 62.100 0.041 0.000 1.144 336 T CB -0.241 68.648 68.868 0.035 0.000 0.864 336 T HN 0.271 nan 8.240 nan 0.000 0.444 337 A N 1.137 123.981 122.820 0.040 0.000 2.015 337 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 337 A C 2.127 179.738 177.584 0.045 0.000 1.163 337 A CA 1.251 53.307 52.037 0.031 0.000 0.646 337 A CB -0.269 18.748 19.000 0.029 0.000 0.806 337 A HN 0.462 nan 8.150 nan 0.000 0.448 338 K N 0.185 120.624 120.400 0.065 0.000 2.367 338 K HA 0.073 4.390 4.320 -0.005 0.000 0.194 338 K C 0.375 177.075 176.600 0.167 0.000 1.027 338 K CA 0.517 56.858 56.287 0.091 0.000 1.075 338 K CB 0.292 32.837 32.500 0.075 0.000 0.845 338 K HN 0.542 nan 8.250 nan 0.000 0.529 339 S N 0.745 116.538 115.700 0.156 0.000 2.549 339 S HA 0.641 5.108 4.470 -0.005 0.000 0.297 339 S C -0.432 174.337 174.600 0.281 0.000 1.115 339 S CA -0.930 57.372 58.200 0.171 0.000 1.059 339 S CB 0.588 63.826 63.200 0.063 0.000 1.046 339 S HN 0.217 nan 8.310 nan 0.000 0.506 340 F N 0.182 120.131 119.950 -0.002 0.000 2.615 340 F HA 0.628 5.151 4.527 -0.006 0.000 0.312 340 F C -1.681 174.118 175.800 -0.002 0.000 1.119 340 F CA -1.501 56.496 58.000 -0.003 0.000 0.979 340 F CB 0.631 39.628 39.000 -0.004 0.000 1.266 340 F HN 0.425 nan 8.300 nan 0.000 0.444 341 L N 4.470 125.706 121.223 0.022 0.000 2.410 341 L HA 0.264 4.601 4.340 -0.005 0.000 0.273 341 L C 0.505 177.357 176.870 -0.029 0.000 1.152 341 L CA -0.099 54.709 54.840 -0.053 0.000 0.855 341 L CB 0.929 42.989 42.059 0.003 0.000 1.129 341 L HN 0.938 nan 8.230 nan 0.000 0.463 342 Q N 0.000 119.735 119.800 -0.109 0.000 2.315 342 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 342 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 342 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 342 Q HN 0.000 nan 8.270 nan 0.000 0.481