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 3nzz_1_A DATA FIRST_RESID 36 DATA SEQUENCE GHMEHRGTDI ISLSQAATKI HQAQQTLQST PPISEENNDE RTLARQQLTS DATA SEQUENCE SLNALAKSGV SLSAEQNENL RSAFSXXXXX XXXXXXXXXX XXXXXXAEIW 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 3.956 3.960 -0.007 0.000 0.244 36 G C 0.000 174.989 174.900 0.148 0.000 0.946 36 G CA 0.000 45.181 45.100 0.136 0.000 0.502 37 H N -0.176 118.901 119.070 0.012 0.000 2.562 37 H HA 0.386 4.937 4.556 -0.008 0.000 0.267 37 H C 0.780 176.110 175.328 0.003 0.000 0.959 37 H CA -0.375 55.675 56.048 0.004 0.000 1.204 37 H CB -0.009 29.758 29.762 0.008 0.000 1.430 37 H HN 0.260 nan 8.280 nan 0.000 0.545 38 M N 2.300 121.657 119.600 -0.405 0.000 2.144 38 M HA 0.192 4.668 4.480 -0.007 0.000 0.356 38 M C -0.176 176.038 176.300 -0.143 0.000 1.217 38 M CA -0.057 55.048 55.300 -0.326 0.000 1.087 38 M CB 1.919 34.308 32.600 -0.351 0.000 1.609 38 M HN 0.132 nan 8.290 nan 0.000 0.467 39 E N 1.356 121.479 120.200 -0.128 0.000 2.314 39 E HA 0.206 4.551 4.350 -0.007 0.000 0.262 39 E C -0.753 175.789 176.600 -0.096 0.000 1.093 39 E CA -0.319 55.969 56.400 -0.187 0.000 0.908 39 E CB 0.702 30.317 29.700 -0.142 0.000 1.091 39 E HN 0.641 nan 8.360 nan 0.000 0.425 40 H N -1.009 118.048 119.070 -0.022 0.000 2.695 40 H HA 0.321 4.873 4.556 -0.007 0.000 0.222 40 H C 0.099 175.421 175.328 -0.011 0.000 1.412 40 H CA -0.497 55.542 56.048 -0.014 0.000 1.347 40 H CB -0.076 29.675 29.762 -0.017 0.000 1.858 40 H HN 0.340 nan 8.280 nan 0.000 0.519 41 R N 0.624 121.139 120.500 0.025 0.000 2.091 41 R HA -0.108 4.228 4.340 -0.007 0.000 0.238 41 R C 2.252 178.589 176.300 0.061 0.000 1.136 41 R CA 1.740 57.849 56.100 0.015 0.000 0.959 41 R CB -0.296 30.001 30.300 -0.004 0.000 0.856 41 R HN 0.661 nan 8.270 nan 0.000 0.437 42 G N 0.040 108.886 108.800 0.077 0.000 2.421 42 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.216 42 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.216 42 G C 1.354 176.286 174.900 0.053 0.000 1.171 42 G CA 1.308 46.445 45.100 0.061 0.000 0.775 42 G HN 0.253 nan 8.290 nan 0.000 0.543 43 T N 1.002 115.598 114.554 0.069 0.000 2.746 43 T HA -0.070 4.276 4.350 -0.007 0.000 0.267 43 T C 2.023 176.751 174.700 0.046 0.000 1.039 43 T CA 1.477 63.598 62.100 0.036 0.000 1.142 43 T CB -0.281 68.581 68.868 -0.010 0.000 0.866 43 T HN 0.176 nan 8.240 nan 0.000 0.444 44 D N 0.982 121.447 120.400 0.109 0.000 2.117 44 D HA -0.005 4.631 4.640 -0.007 0.000 0.197 44 D C 2.044 178.361 176.300 0.028 0.000 0.987 44 D CA 0.737 54.785 54.000 0.081 0.000 0.829 44 D CB -0.387 40.465 40.800 0.088 0.000 0.961 44 D HN 0.360 nan 8.370 nan 0.000 0.460 45 I N 0.538 121.125 120.570 0.027 0.000 2.226 45 I HA -0.227 3.939 4.170 -0.007 0.000 0.245 45 I C 2.344 178.464 176.117 0.006 0.000 1.100 45 I CA 0.753 62.062 61.300 0.015 0.000 1.374 45 I CB -0.116 37.899 38.000 0.024 0.000 1.057 45 I HN -0.033 nan 8.210 nan 0.000 0.413 46 I N -0.116 120.457 120.570 0.005 0.000 2.179 46 I HA -0.270 3.895 4.170 -0.007 0.000 0.242 46 I C 2.615 178.717 176.117 -0.025 0.000 1.088 46 I CA 1.288 62.584 61.300 -0.007 0.000 1.357 46 I CB -0.294 37.702 38.000 -0.006 0.000 1.051 46 I HN 0.131 nan 8.210 nan 0.000 0.409 47 S N 0.802 116.482 115.700 -0.033 0.000 2.368 47 S HA -0.095 4.371 4.470 -0.007 0.000 0.224 47 S C 1.993 176.543 174.600 -0.083 0.000 1.029 47 S CA 1.219 59.380 58.200 -0.064 0.000 0.988 47 S CB -0.310 62.849 63.200 -0.069 0.000 0.838 47 S HN 0.296 nan 8.310 nan 0.000 0.462 48 L N 1.641 122.827 121.223 -0.062 0.000 2.056 48 L HA -0.112 4.223 4.340 -0.007 0.000 0.207 48 L C 2.754 179.587 176.870 -0.062 0.000 1.078 48 L CA 1.424 56.223 54.840 -0.069 0.000 0.749 48 L CB -0.751 41.291 42.059 -0.029 0.000 0.901 48 L HN 0.399 nan 8.230 nan 0.000 0.433 49 S N -1.126 114.554 115.700 -0.034 0.000 2.382 49 S HA -0.212 4.254 4.470 -0.007 0.000 0.228 49 S C 1.903 176.484 174.600 -0.032 0.000 1.027 49 S CA 0.744 58.931 58.200 -0.020 0.000 0.991 49 S CB -0.409 62.791 63.200 0.001 0.000 0.823 49 S HN 0.403 nan 8.310 nan 0.000 0.469 50 Q N 1.401 121.175 119.800 -0.044 0.000 2.061 50 Q HA -0.088 4.248 4.340 -0.007 0.000 0.204 50 Q C 2.685 178.642 176.000 -0.073 0.000 0.984 50 Q CA 1.728 57.502 55.803 -0.050 0.000 0.846 50 Q CB -0.682 28.022 28.738 -0.057 0.000 0.902 50 Q HN 0.748 nan 8.270 nan 0.000 0.421 51 A N 1.139 123.892 122.820 -0.112 0.000 1.877 51 A HA -0.112 4.204 4.320 -0.007 0.000 0.216 51 A C 2.369 179.865 177.584 -0.147 0.000 1.186 51 A CA 1.841 53.788 52.037 -0.151 0.000 0.620 51 A CB -0.806 18.056 19.000 -0.230 0.000 0.822 51 A HN 0.404 nan 8.150 nan 0.000 0.443 52 A N -0.981 121.751 122.820 -0.146 0.000 1.917 52 A HA -0.161 4.155 4.320 -0.007 0.000 0.219 52 A C 2.323 179.792 177.584 -0.192 0.000 1.182 52 A CA 2.544 54.446 52.037 -0.224 0.000 0.633 52 A CB -1.382 17.538 19.000 -0.133 0.000 0.819 52 A HN 0.448 nan 8.150 nan 0.000 0.448 53 T N -0.053 114.475 114.554 -0.045 0.000 2.737 53 T HA -0.101 4.245 4.350 -0.007 0.000 0.265 53 T C 1.958 176.675 174.700 0.028 0.000 1.038 53 T CA 1.516 63.639 62.100 0.037 0.000 1.144 53 T CB -0.148 68.739 68.868 0.031 0.000 0.866 53 T HN 0.375 nan 8.240 nan 0.000 0.434 54 K N 0.958 121.349 120.400 -0.015 0.000 2.097 54 K HA 0.105 4.420 4.320 -0.007 0.000 0.205 54 K C 2.189 178.794 176.600 0.009 0.000 1.050 54 K CA 0.898 57.184 56.287 -0.002 0.000 0.938 54 K CB -0.613 31.872 32.500 -0.023 0.000 0.718 54 K HN 0.400 nan 8.250 nan 0.000 0.442 55 I N 0.000 120.546 120.570 -0.041 0.000 2.233 55 I HA -0.245 3.921 4.170 -0.007 0.000 0.243 55 I C 2.204 178.351 176.117 0.050 0.000 1.093 55 I CA 1.188 62.471 61.300 -0.029 0.000 1.380 55 I CB -0.340 37.594 38.000 -0.111 0.000 1.067 55 I HN 0.264 nan 8.210 nan 0.000 0.413 56 H N 0.176 119.270 119.070 0.040 0.000 2.352 56 H HA -0.195 4.357 4.556 -0.007 0.000 0.299 56 H C 2.318 177.672 175.328 0.043 0.000 1.097 56 H CA 1.228 57.300 56.048 0.041 0.000 1.311 56 H CB 0.074 29.854 29.762 0.030 0.000 1.377 56 H HN 0.414 nan 8.280 nan 0.000 0.504 57 Q N 0.166 120.062 119.800 0.160 0.000 2.079 57 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 57 Q C 2.694 178.750 176.000 0.094 0.000 0.974 57 Q CA 1.001 56.864 55.803 0.101 0.000 0.840 57 Q CB -0.051 28.730 28.738 0.071 0.000 0.898 57 Q HN 0.469 nan 8.270 nan 0.000 0.430 58 A N 1.095 123.974 122.820 0.099 0.000 1.902 58 A HA -0.273 4.043 4.320 -0.007 0.000 0.217 58 A C 2.029 179.691 177.584 0.129 0.000 1.181 58 A CA 1.637 53.738 52.037 0.106 0.000 0.623 58 A CB -0.610 18.463 19.000 0.120 0.000 0.818 58 A HN 0.393 nan 8.150 nan 0.000 0.443 59 Q N -1.077 118.814 119.800 0.152 0.000 2.084 59 Q HA -0.252 4.084 4.340 -0.007 0.000 0.202 59 Q C 2.355 178.425 176.000 0.117 0.000 0.978 59 Q CA 1.665 57.564 55.803 0.159 0.000 0.844 59 Q CB -0.185 28.663 28.738 0.183 0.000 0.898 59 Q HN 0.714 nan 8.270 nan 0.000 0.426 60 Q N -0.160 119.700 119.800 0.100 0.000 2.096 60 Q HA -0.150 4.185 4.340 -0.007 0.000 0.204 60 Q C 1.820 177.858 176.000 0.063 0.000 0.982 60 Q CA 2.135 57.979 55.803 0.068 0.000 0.850 60 Q CB -0.300 28.471 28.738 0.055 0.000 0.901 60 Q HN 0.399 nan 8.270 nan 0.000 0.422 61 T N 1.794 116.388 114.554 0.066 0.000 2.708 61 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 61 T C 1.960 176.697 174.700 0.063 0.000 1.037 61 T CA 1.325 63.459 62.100 0.056 0.000 1.146 61 T CB -0.193 68.706 68.868 0.052 0.000 0.865 61 T HN 0.260 nan 8.240 nan 0.000 0.435 62 L N 0.710 121.979 121.223 0.077 0.000 2.291 62 L HA -0.021 4.315 4.340 -0.007 0.000 0.214 62 L C 2.679 179.606 176.870 0.094 0.000 1.120 62 L CA 0.751 55.641 54.840 0.082 0.000 0.799 62 L CB -0.361 41.751 42.059 0.088 0.000 0.925 62 L HN 0.166 nan 8.230 nan 0.000 0.446 63 Q N -0.715 119.136 119.800 0.084 0.000 2.398 63 Q HA 0.003 4.339 4.340 -0.007 0.000 0.204 63 Q C 2.230 178.270 176.000 0.066 0.000 0.932 63 Q CA 1.222 57.069 55.803 0.074 0.000 0.916 63 Q CB 0.362 29.137 28.738 0.063 0.000 1.024 63 Q HN 0.571 nan 8.270 nan 0.000 0.504 64 S N -1.468 114.267 115.700 0.060 0.000 2.506 64 S HA 0.123 4.589 4.470 -0.007 0.000 0.219 64 S C 0.883 175.510 174.600 0.044 0.000 1.031 64 S CA -0.274 57.954 58.200 0.046 0.000 0.911 64 S CB 0.267 63.489 63.200 0.037 0.000 0.812 64 S HN -0.001 nan 8.310 nan 0.000 0.497 65 T N 5.856 120.439 114.554 0.049 0.000 2.762 65 T HA 0.465 4.811 4.350 -0.007 0.000 0.303 65 T C -2.757 171.960 174.700 0.028 0.000 0.977 65 T CA -1.284 60.836 62.100 0.033 0.000 0.961 65 T CB 1.283 70.168 68.868 0.029 0.000 0.944 65 T HN 0.292 nan 8.240 nan 0.000 0.481 66 P HA 0.253 nan 4.420 nan 0.000 0.275 66 P C -2.626 174.617 177.300 -0.095 0.000 1.228 66 P CA -1.989 61.092 63.100 -0.033 0.000 0.786 66 P CB 0.415 32.099 31.700 -0.027 0.000 0.927 67 P HA 0.140 nan 4.420 nan 0.000 0.218 67 P C 0.363 177.557 177.300 -0.177 0.000 1.793 67 P CA -0.172 62.780 63.100 -0.247 0.000 0.941 67 P CB -0.824 30.563 31.700 -0.521 0.000 1.919 68 I N -1.889 118.623 120.570 -0.096 0.000 4.082 68 I HA 0.290 4.456 4.170 -0.007 0.000 0.337 68 I C 0.255 176.362 176.117 -0.017 0.000 1.352 68 I CA -0.571 60.700 61.300 -0.050 0.000 1.097 68 I CB -0.172 37.808 38.000 -0.032 0.000 1.048 68 I HN -0.014 nan 8.210 nan 0.000 0.393 69 S N -1.278 114.409 115.700 -0.022 0.000 2.588 69 S HA 0.405 4.870 4.470 -0.007 0.000 0.269 69 S C 0.470 175.062 174.600 -0.012 0.000 1.157 69 S CA -0.308 57.888 58.200 -0.007 0.000 0.824 69 S CB 1.496 64.696 63.200 -0.001 0.000 1.126 69 S HN 0.239 nan 8.310 nan 0.000 0.464 70 E N 0.791 120.986 120.200 -0.007 0.000 2.077 70 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 70 E C 1.670 178.265 176.600 -0.009 0.000 0.989 70 E CA 1.597 57.991 56.400 -0.011 0.000 0.800 70 E CB -0.238 29.456 29.700 -0.009 0.000 0.746 70 E HN 0.770 nan 8.360 nan 0.000 0.452 71 E N 0.009 120.206 120.200 -0.006 0.000 2.058 71 E HA -0.264 4.082 4.350 -0.007 0.000 0.194 71 E C 1.796 178.393 176.600 -0.004 0.000 0.997 71 E CA 1.615 58.013 56.400 -0.003 0.000 0.801 71 E CB -0.042 29.658 29.700 -0.000 0.000 0.746 71 E HN 0.222 nan 8.360 nan 0.000 0.450 72 N N 0.828 119.523 118.700 -0.008 0.000 2.142 72 N HA -0.108 4.627 4.740 -0.007 0.000 0.186 72 N C 1.453 176.956 175.510 -0.012 0.000 1.023 72 N CA 1.148 54.193 53.050 -0.010 0.000 0.852 72 N CB -0.391 38.086 38.487 -0.018 0.000 0.998 72 N HN 0.200 nan 8.380 nan 0.000 0.424 73 N N 1.025 119.713 118.700 -0.019 0.000 2.244 73 N HA -0.097 4.639 4.740 -0.007 0.000 0.183 73 N C 0.790 176.295 175.510 -0.008 0.000 1.016 73 N CA 0.769 53.809 53.050 -0.018 0.000 0.866 73 N CB -0.287 38.185 38.487 -0.025 0.000 0.980 73 N HN 0.274 nan 8.380 nan 0.000 0.430 74 D N 1.141 121.537 120.400 -0.006 0.000 2.117 74 D HA -0.117 4.519 4.640 -0.007 0.000 0.197 74 D C 1.663 177.965 176.300 0.003 0.000 0.987 74 D CA 0.888 54.887 54.000 -0.002 0.000 0.829 74 D CB -0.120 40.679 40.800 -0.002 0.000 0.961 74 D HN 0.451 nan 8.370 nan 0.000 0.460 75 E N 0.368 120.570 120.200 0.004 0.000 2.077 75 E HA -0.127 4.219 4.350 -0.007 0.000 0.193 75 E C 2.248 178.855 176.600 0.012 0.000 0.989 75 E CA 0.685 57.090 56.400 0.009 0.000 0.800 75 E CB 0.043 29.749 29.700 0.010 0.000 0.746 75 E HN 0.237 nan 8.360 nan 0.000 0.452 76 R N 0.168 120.672 120.500 0.007 0.000 2.066 76 R HA -0.060 4.275 4.340 -0.007 0.000 0.232 76 R C 2.476 178.772 176.300 -0.006 0.000 1.131 76 R CA 1.607 57.710 56.100 0.004 0.000 0.955 76 R CB -0.428 29.875 30.300 0.006 0.000 0.851 76 R HN 0.093 nan 8.270 nan 0.000 0.432 77 T N 1.851 116.403 114.554 -0.003 0.000 2.746 77 T HA -0.126 4.219 4.350 -0.007 0.000 0.267 77 T C 1.723 176.430 174.700 0.013 0.000 1.039 77 T CA 1.108 63.209 62.100 0.001 0.000 1.142 77 T CB -0.193 68.678 68.868 0.005 0.000 0.866 77 T HN 0.077 nan 8.240 nan 0.000 0.444 78 L N 1.441 122.672 121.223 0.014 0.000 2.046 78 L HA 0.102 4.437 4.340 -0.007 0.000 0.208 78 L C 2.595 179.482 176.870 0.029 0.000 1.077 78 L CA 1.836 56.688 54.840 0.020 0.000 0.747 78 L CB -1.016 41.053 42.059 0.017 0.000 0.896 78 L HN 0.209 nan 8.230 nan 0.000 0.432 79 A N -0.348 122.490 122.820 0.029 0.000 1.908 79 A HA -0.235 4.081 4.320 -0.007 0.000 0.218 79 A C 2.436 180.059 177.584 0.064 0.000 1.181 79 A CA 1.894 53.958 52.037 0.045 0.000 0.627 79 A CB -0.576 18.452 19.000 0.046 0.000 0.818 79 A HN 0.519 nan 8.150 nan 0.000 0.445 80 R N -0.930 119.600 120.500 0.050 0.000 2.092 80 R HA -0.146 4.190 4.340 -0.007 0.000 0.231 80 R C 2.531 178.891 176.300 0.100 0.000 1.119 80 R CA 1.357 57.513 56.100 0.092 0.000 0.970 80 R CB -0.322 29.994 30.300 0.027 0.000 0.864 80 R HN 0.807 nan 8.270 nan 0.000 0.440 81 Q N 1.147 120.986 119.800 0.064 0.000 2.084 81 Q HA -0.231 4.105 4.340 -0.007 0.000 0.202 81 Q C 1.817 177.845 176.000 0.046 0.000 0.978 81 Q CA 1.610 57.445 55.803 0.053 0.000 0.844 81 Q CB 0.105 28.865 28.738 0.037 0.000 0.898 81 Q HN 0.445 nan 8.270 nan 0.000 0.426 82 Q N 0.278 120.105 119.800 0.044 0.000 2.119 82 Q HA -0.116 4.220 4.340 -0.007 0.000 0.201 82 Q C 2.231 178.251 176.000 0.034 0.000 0.972 82 Q CA 1.199 57.022 55.803 0.033 0.000 0.847 82 Q CB -0.047 28.710 28.738 0.032 0.000 0.903 82 Q HN 0.417 nan 8.270 nan 0.000 0.433 83 L N 0.137 121.399 121.223 0.064 0.000 2.027 83 L HA -0.179 4.157 4.340 -0.007 0.000 0.206 83 L C 2.144 179.040 176.870 0.043 0.000 1.074 83 L CA 1.419 56.299 54.840 0.067 0.000 0.745 83 L CB -0.360 41.785 42.059 0.143 0.000 0.898 83 L HN 0.165 nan 8.230 nan 0.000 0.433 84 T N -0.771 113.823 114.554 0.066 0.000 2.684 84 T HA -0.182 4.163 4.350 -0.007 0.000 0.267 84 T C 1.996 176.702 174.700 0.010 0.000 1.036 84 T CA 1.718 63.847 62.100 0.048 0.000 1.148 84 T CB -0.253 68.656 68.868 0.068 0.000 0.863 84 T HN 0.384 nan 8.240 nan 0.000 0.436 85 S N 1.519 117.224 115.700 0.008 0.000 2.382 85 S HA -0.141 4.325 4.470 -0.007 0.000 0.228 85 S C 2.504 177.078 174.600 -0.043 0.000 1.027 85 S CA 1.407 59.600 58.200 -0.012 0.000 0.991 85 S CB -0.467 62.730 63.200 -0.005 0.000 0.823 85 S HN 0.765 nan 8.310 nan 0.000 0.469 86 S N 1.814 117.484 115.700 -0.050 0.000 2.382 86 S HA -0.000 4.465 4.470 -0.007 0.000 0.228 86 S C 1.796 176.298 174.600 -0.162 0.000 1.027 86 S CA 0.870 59.013 58.200 -0.095 0.000 0.991 86 S CB -0.612 62.538 63.200 -0.084 0.000 0.823 86 S HN 0.455 nan 8.310 nan 0.000 0.469 87 L N 1.567 122.704 121.223 -0.144 0.000 2.131 87 L HA -0.008 4.327 4.340 -0.007 0.000 0.206 87 L C 2.563 179.332 176.870 -0.169 0.000 1.087 87 L CA 1.265 55.980 54.840 -0.209 0.000 0.767 87 L CB -0.880 41.129 42.059 -0.083 0.000 0.917 87 L HN 0.424 nan 8.230 nan 0.000 0.441 88 N N 0.356 119.005 118.700 -0.085 0.000 2.061 88 N HA -0.230 4.505 4.740 -0.007 0.000 0.193 88 N C 1.921 177.377 175.510 -0.091 0.000 1.030 88 N CA 1.249 54.265 53.050 -0.057 0.000 0.856 88 N CB -0.199 38.272 38.487 -0.027 0.000 1.023 88 N HN 0.331 nan 8.380 nan 0.000 0.424 89 A N 1.073 123.825 122.820 -0.114 0.000 1.898 89 A HA -0.070 4.245 4.320 -0.007 0.000 0.216 89 A C 2.135 179.612 177.584 -0.178 0.000 1.181 89 A CA 0.836 52.801 52.037 -0.119 0.000 0.620 89 A CB -0.577 18.361 19.000 -0.104 0.000 0.819 89 A HN 0.232 nan 8.150 nan 0.000 0.442 90 L N -0.159 120.890 121.223 -0.290 0.000 2.083 90 L HA -0.032 4.304 4.340 -0.007 0.000 0.209 90 L C 2.631 179.231 176.870 -0.449 0.000 1.083 90 L CA 1.993 56.563 54.840 -0.450 0.000 0.752 90 L CB -0.727 40.870 42.059 -0.769 0.000 0.899 90 L HN 0.340 nan 8.230 nan 0.000 0.433 91 A N -0.715 121.898 122.820 -0.345 0.000 1.940 91 A HA -0.249 4.066 4.320 -0.007 0.000 0.219 91 A C 2.313 179.890 177.584 -0.012 0.000 1.176 91 A CA 2.024 54.019 52.037 -0.069 0.000 0.631 91 A CB -0.499 18.536 19.000 0.058 0.000 0.814 91 A HN 0.521 nan 8.150 nan 0.000 0.446 92 K N 0.125 120.492 120.400 -0.056 0.000 2.418 92 K HA -0.014 4.302 4.320 -0.007 0.000 0.195 92 K C 1.964 178.537 176.600 -0.046 0.000 1.035 92 K CA 0.888 57.154 56.287 -0.035 0.000 1.003 92 K CB 0.030 32.506 32.500 -0.041 0.000 0.793 92 K HN 0.647 nan 8.250 nan 0.000 0.494 93 S N -0.280 115.377 115.700 -0.072 0.000 2.522 93 S HA 0.023 4.488 4.470 -0.007 0.000 0.227 93 S C 1.466 176.042 174.600 -0.039 0.000 0.986 93 S CA 0.510 58.666 58.200 -0.073 0.000 0.929 93 S CB -0.054 63.085 63.200 -0.101 0.000 0.769 93 S HN 0.365 nan 8.310 nan 0.000 0.529 94 G N 1.257 110.064 108.800 0.012 0.000 2.198 94 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.260 94 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.260 94 G C 0.146 175.133 174.900 0.146 0.000 1.025 94 G CA 0.196 45.337 45.100 0.069 0.000 0.769 94 G HN 1.591 nan 8.290 nan 0.000 0.507 95 V N -0.780 119.207 119.914 0.122 0.000 2.740 95 V HA 0.695 4.811 4.120 -0.007 0.000 0.303 95 V C 0.770 176.957 176.094 0.156 0.000 1.054 95 V CA -0.110 62.276 62.300 0.143 0.000 1.106 95 V CB 1.318 33.197 31.823 0.093 0.000 0.957 95 V HN 1.286 nan 8.190 nan 0.000 0.486 96 S N 5.010 120.775 115.700 0.109 0.000 2.525 96 S HA 0.745 5.211 4.470 -0.007 0.000 0.278 96 S C -0.553 174.094 174.600 0.079 0.000 1.234 96 S CA -0.822 57.426 58.200 0.080 0.000 1.058 96 S CB 1.046 64.261 63.200 0.025 0.000 0.983 96 S HN 0.711 nan 8.310 nan 0.000 0.495 97 L N 2.949 124.209 121.223 0.062 0.000 2.317 97 L HA 0.491 4.826 4.340 -0.007 0.000 0.281 97 L C 0.843 177.711 176.870 -0.003 0.000 1.024 97 L CA -0.643 54.213 54.840 0.027 0.000 0.810 97 L CB 1.921 43.962 42.059 -0.029 0.000 1.240 97 L HN 0.964 nan 8.230 nan 0.000 0.427 98 S N 1.727 117.422 115.700 -0.009 0.000 2.600 98 S HA 0.291 4.757 4.470 -0.007 0.000 0.265 98 S C 1.243 175.826 174.600 -0.028 0.000 1.325 98 S CA -0.058 58.132 58.200 -0.017 0.000 1.002 98 S CB 1.472 64.663 63.200 -0.015 0.000 0.921 98 S HN 0.723 nan 8.310 nan 0.000 0.554 99 A N 0.758 123.563 122.820 -0.026 0.000 1.917 99 A HA -0.170 4.145 4.320 -0.007 0.000 0.219 99 A C 2.168 179.731 177.584 -0.034 0.000 1.182 99 A CA 2.001 54.020 52.037 -0.030 0.000 0.633 99 A CB -1.295 17.691 19.000 -0.023 0.000 0.819 99 A HN 1.013 nan 8.150 nan 0.000 0.448 100 E N -0.977 119.206 120.200 -0.028 0.000 2.072 100 E HA -0.209 4.137 4.350 -0.007 0.000 0.191 100 E C 2.182 178.762 176.600 -0.034 0.000 0.985 100 E CA 1.157 57.541 56.400 -0.027 0.000 0.801 100 E CB -0.067 29.622 29.700 -0.019 0.000 0.750 100 E HN 0.592 nan 8.360 nan 0.000 0.452 101 Q N 0.388 120.167 119.800 -0.036 0.000 2.079 101 Q HA -0.119 4.217 4.340 -0.007 0.000 0.200 101 Q C 1.921 177.864 176.000 -0.095 0.000 0.974 101 Q CA 0.914 56.688 55.803 -0.047 0.000 0.840 101 Q CB -0.516 28.206 28.738 -0.028 0.000 0.898 101 Q HN 0.220 nan 8.270 nan 0.000 0.430 102 N N 1.158 119.796 118.700 -0.103 0.000 2.061 102 N HA -0.207 4.529 4.740 -0.007 0.000 0.193 102 N C 1.662 177.111 175.510 -0.101 0.000 1.030 102 N CA 1.644 54.615 53.050 -0.131 0.000 0.856 102 N CB -0.179 38.251 38.487 -0.096 0.000 1.023 102 N HN 0.231 nan 8.380 nan 0.000 0.424 103 E N 0.678 120.837 120.200 -0.067 0.000 2.047 103 E HA -0.082 4.264 4.350 -0.007 0.000 0.191 103 E C 1.456 178.029 176.600 -0.044 0.000 0.987 103 E CA 1.228 57.598 56.400 -0.050 0.000 0.799 103 E CB -0.392 29.285 29.700 -0.039 0.000 0.752 103 E HN 0.284 nan 8.360 nan 0.000 0.449 104 N N 0.289 118.964 118.700 -0.041 0.000 2.060 104 N HA -0.188 4.548 4.740 -0.007 0.000 0.195 104 N C 1.891 177.398 175.510 -0.006 0.000 1.028 104 N CA 1.519 54.552 53.050 -0.028 0.000 0.861 104 N CB -0.426 38.049 38.487 -0.019 0.000 1.029 104 N HN 0.259 nan 8.380 nan 0.000 0.428 105 L N 0.561 121.774 121.223 -0.018 0.000 2.027 105 L HA -0.062 4.273 4.340 -0.007 0.000 0.206 105 L C 2.479 179.410 176.870 0.101 0.000 1.074 105 L CA 0.970 55.843 54.840 0.055 0.000 0.745 105 L CB -0.282 41.654 42.059 -0.206 0.000 0.898 105 L HN 0.129 nan 8.230 nan 0.000 0.433 106 R N 0.101 120.597 120.500 -0.006 0.000 2.073 106 R HA -0.154 4.182 4.340 -0.007 0.000 0.234 106 R C 2.658 178.962 176.300 0.007 0.000 1.134 106 R CA 1.778 57.879 56.100 0.001 0.000 0.952 106 R CB -0.503 29.778 30.300 -0.032 0.000 0.850 106 R HN 0.477 nan 8.270 nan 0.000 0.433 107 S N 0.719 116.408 115.700 -0.019 0.000 2.368 107 S HA -0.115 4.350 4.470 -0.007 0.000 0.225 107 S C 2.250 176.796 174.600 -0.089 0.000 1.030 107 S CA 1.055 59.227 58.200 -0.047 0.000 0.999 107 S CB -0.252 62.917 63.200 -0.052 0.000 0.844 107 S HN 0.372 nan 8.310 nan 0.000 0.459 108 A N 0.634 123.379 122.820 -0.124 0.000 1.929 108 A HA 0.298 4.614 4.320 -0.007 0.000 0.216 108 A C 1.416 178.692 177.584 -0.514 0.000 1.176 108 A CA 0.792 52.618 52.037 -0.352 0.000 0.628 108 A CB -0.663 18.049 19.000 -0.479 0.000 0.816 108 A HN 0.583 nan 8.150 nan 0.000 0.444 109 F N 0.855 120.765 119.950 -0.066 0.000 2.684 109 F HA 0.193 4.714 4.527 -0.010 0.000 0.298 109 F C 1.253 177.024 175.800 -0.047 0.000 1.120 109 F CA -0.023 57.943 58.000 -0.056 0.000 1.332 109 F CB 0.038 39.003 39.000 -0.058 0.000 0.986 109 F HN 0.125 nan 8.300 nan 0.000 0.524 133 E N 1.617 121.850 120.200 0.055 0.000 2.058 133 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 133 E C 1.735 178.327 176.600 -0.013 0.000 0.997 133 E CA 1.786 58.198 56.400 0.020 0.000 0.801 133 E CB -0.592 29.109 29.700 0.001 0.000 0.746 133 E HN 0.522 nan 8.360 nan 0.000 0.450 134 I N 0.081 120.603 120.570 -0.080 0.000 2.226 134 I HA -0.190 3.976 4.170 -0.007 0.000 0.245 134 I C 2.410 178.395 176.117 -0.221 0.000 1.100 134 I CA 1.087 62.265 61.300 -0.204 0.000 1.374 134 I CB -1.395 36.394 38.000 -0.352 0.000 1.057 134 I HN 0.162 nan 8.210 nan 0.000 0.413 135 W N 1.433 122.686 121.300 -0.079 0.000 2.402 135 W HA -0.161 4.497 4.660 -0.003 0.000 0.286 135 W C 2.292 178.743 176.519 -0.114 0.000 1.221 135 W CA 0.432 57.708 57.345 -0.114 0.000 1.257 135 W CB -0.249 29.160 29.460 -0.086 0.000 1.120 135 W HN 0.135 nan 8.180 nan 0.000 0.551 136 D N -0.350 120.133 120.400 0.138 0.000 2.149 136 D HA -0.179 4.456 4.640 -0.007 0.000 0.201 136 D C 2.082 178.396 176.300 0.024 0.000 0.972 136 D CA 1.226 55.267 54.000 0.069 0.000 0.835 136 D CB -0.593 40.240 40.800 0.055 0.000 0.966 136 D HN 0.156 nan 8.370 nan 0.000 0.476 137 M N 0.660 120.257 119.600 -0.004 0.000 2.086 137 M HA -0.160 4.315 4.480 -0.007 0.000 0.261 137 M C 2.063 178.331 176.300 -0.053 0.000 1.067 137 M CA 1.144 56.433 55.300 -0.018 0.000 1.116 137 M CB 0.006 32.589 32.600 -0.028 0.000 1.348 137 M HN -0.152 nan 8.290 nan 0.000 0.407 138 V N -0.312 119.505 119.914 -0.162 0.000 2.287 138 V HA -0.291 3.824 4.120 -0.007 0.000 0.248 138 V C 2.498 178.430 176.094 -0.270 0.000 1.053 138 V CA 2.236 64.270 62.300 -0.444 0.000 1.027 138 V CB -1.028 30.368 31.823 -0.711 0.000 0.646 138 V HN 0.607 nan 8.190 nan 0.000 0.447 139 S N -1.130 114.515 115.700 -0.091 0.000 2.370 139 S HA -0.293 4.172 4.470 -0.007 0.000 0.226 139 S C 2.054 176.667 174.600 0.022 0.000 1.033 139 S CA 2.081 60.271 58.200 -0.018 0.000 1.011 139 S CB -0.236 62.977 63.200 0.021 0.000 0.852 139 S HN 0.701 nan 8.310 nan 0.000 0.457 140 Q N 0.282 120.098 119.800 0.028 0.000 2.050 140 Q HA -0.151 4.184 4.340 -0.007 0.000 0.202 140 Q C 2.189 178.240 176.000 0.085 0.000 0.980 140 Q CA 1.799 57.635 55.803 0.055 0.000 0.840 140 Q CB -0.321 28.445 28.738 0.046 0.000 0.898 140 Q HN 0.644 nan 8.270 nan 0.000 0.424 141 N N 0.801 119.556 118.700 0.092 0.000 2.084 141 N HA -0.140 4.596 4.740 -0.007 0.000 0.190 141 N C 1.622 177.256 175.510 0.205 0.000 1.030 141 N CA 0.938 54.082 53.050 0.157 0.000 0.849 141 N CB -0.122 38.507 38.487 0.236 0.000 1.012 141 N HN 0.195 nan 8.380 nan 0.000 0.423 142 I N -0.305 120.392 120.570 0.213 0.000 2.394 142 I HA -0.201 3.964 4.170 -0.007 0.000 0.251 142 I C 1.649 177.930 176.117 0.272 0.000 1.136 142 I CA 0.758 62.200 61.300 0.236 0.000 1.425 142 I CB -0.110 37.987 38.000 0.161 0.000 1.079 142 I HN 0.184 nan 8.210 nan 0.000 0.425 143 S N 0.825 116.646 115.700 0.202 0.000 2.368 143 S HA -0.177 4.288 4.470 -0.007 0.000 0.225 143 S C 2.152 176.873 174.600 0.201 0.000 1.030 143 S CA 1.344 59.661 58.200 0.196 0.000 0.999 143 S CB -0.336 62.943 63.200 0.131 0.000 0.844 143 S HN 0.646 nan 8.310 nan 0.000 0.459 144 A N 1.415 124.343 122.820 0.181 0.000 1.877 144 A HA -0.075 4.240 4.320 -0.007 0.000 0.216 144 A C 2.064 179.787 177.584 0.231 0.000 1.186 144 A CA 1.352 53.496 52.037 0.179 0.000 0.620 144 A CB -0.753 18.333 19.000 0.142 0.000 0.822 144 A HN 0.497 nan 8.150 nan 0.000 0.443 145 I N -0.289 120.438 120.570 0.261 0.000 2.226 145 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 145 I C 2.713 179.075 176.117 0.408 0.000 1.100 145 I CA 1.136 62.636 61.300 0.333 0.000 1.374 145 I CB -0.684 37.503 38.000 0.312 0.000 1.057 145 I HN 0.396 nan 8.210 nan 0.000 0.413 146 G N 0.464 109.510 108.800 0.409 0.000 2.446 146 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.217 146 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.217 146 G C 1.296 176.294 174.900 0.163 0.000 1.168 146 G CA 1.093 46.327 45.100 0.223 0.000 0.771 146 G HN 0.295 nan 8.290 nan 0.000 0.551 147 D N 0.232 120.744 120.400 0.187 0.000 2.120 147 D HA -0.047 4.588 4.640 -0.007 0.000 0.202 147 D C 2.869 179.286 176.300 0.196 0.000 0.972 147 D CA 1.581 55.674 54.000 0.154 0.000 0.837 147 D CB -0.190 40.694 40.800 0.139 0.000 0.989 147 D HN 0.479 nan 8.370 nan 0.000 0.469 148 S N -1.489 114.370 115.700 0.266 0.000 2.524 148 S HA 0.049 4.514 4.470 -0.007 0.000 0.215 148 S C 1.356 176.271 174.600 0.526 0.000 0.986 148 S CA -0.274 58.131 58.200 0.342 0.000 0.911 148 S CB 0.275 63.660 63.200 0.309 0.000 0.805 148 S HN 0.211 nan 8.310 nan 0.000 0.501 149 Y N 0.649 121.156 120.300 0.345 0.000 2.972 149 Y HA 0.428 4.974 4.550 -0.007 0.000 0.229 149 Y C 1.626 177.792 175.900 0.443 0.000 0.980 149 Y CA -0.071 58.307 58.100 0.465 0.000 1.475 149 Y CB -0.592 38.069 38.460 0.336 0.000 1.459 149 Y HN 0.191 nan 8.280 nan 0.000 0.460 150 L N 0.887 122.309 121.223 0.333 0.000 2.017 150 L HA 0.034 4.370 4.340 -0.007 0.000 0.208 150 L C 2.238 179.202 176.870 0.157 0.000 1.073 150 L CA 2.597 57.543 54.840 0.177 0.000 0.745 150 L CB -1.318 40.790 42.059 0.083 0.000 0.894 150 L HN 0.431 nan 8.230 nan 0.000 0.432 151 G N -1.351 107.521 108.800 0.119 0.000 2.432 151 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.219 151 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.219 151 G C 1.532 176.442 174.900 0.016 0.000 1.135 151 G CA 1.035 46.175 45.100 0.065 0.000 0.767 151 G HN 0.352 nan 8.290 nan 0.000 0.550 152 V N -0.332 119.564 119.914 -0.031 0.000 2.307 152 V HA -0.162 3.954 4.120 -0.007 0.000 0.245 152 V C 2.345 178.273 176.094 -0.277 0.000 1.045 152 V CA 1.388 63.523 62.300 -0.275 0.000 1.024 152 V CB -0.708 30.677 31.823 -0.729 0.000 0.651 152 V HN 0.383 nan 8.190 nan 0.000 0.449 153 Y N 1.002 121.233 120.300 -0.115 0.000 2.207 153 Y HA -0.242 4.303 4.550 -0.007 0.000 0.287 153 Y C 2.562 178.486 175.900 0.041 0.000 1.156 153 Y CA 1.910 60.014 58.100 0.007 0.000 1.182 153 Y CB -0.365 38.139 38.460 0.075 0.000 0.979 153 Y HN 0.374 nan 8.280 nan 0.000 0.521 154 E N -0.572 119.739 120.200 0.184 0.000 2.077 154 E HA -0.255 4.091 4.350 -0.007 0.000 0.193 154 E C 1.944 178.521 176.600 -0.039 0.000 0.989 154 E CA 1.311 57.717 56.400 0.009 0.000 0.800 154 E CB -0.289 29.425 29.700 0.024 0.000 0.746 154 E HN 0.406 nan 8.360 nan 0.000 0.452 155 N N 0.280 118.959 118.700 -0.035 0.000 2.166 155 N HA -0.144 4.591 4.740 -0.007 0.000 0.186 155 N C 1.670 177.166 175.510 -0.024 0.000 1.019 155 N CA 0.897 53.919 53.050 -0.047 0.000 0.856 155 N CB 0.020 38.461 38.487 -0.077 0.000 0.993 155 N HN -0.064 nan 8.380 nan 0.000 0.426 156 V N -0.259 119.636 119.914 -0.031 0.000 2.287 156 V HA -0.216 3.900 4.120 -0.007 0.000 0.248 156 V C 2.237 178.399 176.094 0.114 0.000 1.053 156 V CA 1.533 63.855 62.300 0.037 0.000 1.027 156 V CB -0.519 31.298 31.823 -0.011 0.000 0.646 156 V HN 0.207 nan 8.190 nan 0.000 0.447 157 V N 0.052 119.999 119.914 0.055 0.000 2.358 157 V HA -0.201 3.914 4.120 -0.007 0.000 0.246 157 V C 2.665 178.784 176.094 0.043 0.000 1.047 157 V CA 1.883 64.198 62.300 0.025 0.000 1.035 157 V CB -1.078 30.655 31.823 -0.151 0.000 0.658 157 V HN 0.553 nan 8.190 nan 0.000 0.452 158 A N -0.155 122.665 122.820 0.001 0.000 1.902 158 A HA -0.151 4.164 4.320 -0.007 0.000 0.217 158 A C 2.397 180.020 177.584 0.065 0.000 1.181 158 A CA 2.062 54.108 52.037 0.015 0.000 0.623 158 A CB -0.689 18.303 19.000 -0.012 0.000 0.818 158 A HN 0.322 nan 8.150 nan 0.000 0.443 159 V N -1.773 118.184 119.914 0.071 0.000 2.295 159 V HA -0.272 3.843 4.120 -0.007 0.000 0.246 159 V C 2.349 178.514 176.094 0.118 0.000 1.049 159 V CA 2.056 64.403 62.300 0.077 0.000 1.024 159 V CB -0.972 30.872 31.823 0.035 0.000 0.648 159 V HN 0.648 nan 8.190 nan 0.000 0.447 160 Y N 1.004 121.368 120.300 0.108 0.000 2.274 160 Y HA -0.225 4.321 4.550 -0.007 0.000 0.290 160 Y C 2.745 178.761 175.900 0.193 0.000 1.145 160 Y CA 2.013 60.226 58.100 0.188 0.000 1.203 160 Y CB -0.580 37.965 38.460 0.141 0.000 0.984 160 Y HN 0.225 nan 8.280 nan 0.000 0.533 161 T N -0.196 114.515 114.554 0.261 0.000 2.635 161 T HA -0.212 4.133 4.350 -0.007 0.000 0.267 161 T C 1.339 176.143 174.700 0.173 0.000 1.040 161 T CA 1.856 64.064 62.100 0.181 0.000 1.156 161 T CB -0.350 68.577 68.868 0.097 0.000 0.863 161 T HN 0.312 nan 8.240 nan 0.000 0.430 162 D N 0.219 120.710 120.400 0.153 0.000 2.149 162 D HA -0.001 4.635 4.640 -0.007 0.000 0.201 162 D C 1.703 178.094 176.300 0.151 0.000 0.972 162 D CA 0.448 54.537 54.000 0.148 0.000 0.835 162 D CB -0.433 40.459 40.800 0.152 0.000 0.966 162 D HN 0.302 nan 8.370 nan 0.000 0.476 163 F N 0.683 120.574 119.950 -0.097 0.000 2.102 163 F HA -0.237 4.285 4.527 -0.007 0.000 0.298 163 F C 2.182 177.850 175.800 -0.220 0.000 1.105 163 F CA 1.161 58.889 58.000 -0.455 0.000 1.239 163 F CB -0.827 37.774 39.000 -0.665 0.000 0.991 163 F HN -0.057 nan 8.300 nan 0.000 0.474 164 Y N 0.689 120.834 120.300 -0.258 0.000 2.293 164 Y HA -0.189 4.356 4.550 -0.007 0.000 0.291 164 Y C 2.683 178.532 175.900 -0.085 0.000 1.137 164 Y CA 1.898 59.861 58.100 -0.229 0.000 1.202 164 Y CB -0.588 37.876 38.460 0.006 0.000 0.990 164 Y HN 0.241 nan 8.280 nan 0.000 0.537 165 Q N 0.479 120.322 119.800 0.073 0.000 2.096 165 Q HA -0.195 4.140 4.340 -0.007 0.000 0.204 165 Q C 2.302 178.273 176.000 -0.047 0.000 0.982 165 Q CA 2.097 57.918 55.803 0.029 0.000 0.850 165 Q CB -0.660 28.116 28.738 0.065 0.000 0.901 165 Q HN 0.491 nan 8.270 nan 0.000 0.422 166 A N -0.384 122.408 122.820 -0.046 0.000 1.908 166 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 166 A C 1.985 179.534 177.584 -0.058 0.000 1.181 166 A CA 1.506 53.539 52.037 -0.007 0.000 0.627 166 A CB -1.020 18.034 19.000 0.090 0.000 0.818 166 A HN 0.570 nan 8.150 nan 0.000 0.445 167 F N 1.491 121.193 119.950 -0.414 0.000 2.102 167 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 167 F C 2.535 178.140 175.800 -0.326 0.000 1.105 167 F CA 1.683 59.408 58.000 -0.458 0.000 1.239 167 F CB -0.750 37.738 39.000 -0.854 0.000 0.991 167 F HN 0.199 nan 8.300 nan 0.000 0.474 168 S N 0.382 115.773 115.700 -0.515 0.000 2.387 168 S HA -0.234 4.232 4.470 -0.007 0.000 0.230 168 S C 1.607 176.043 174.600 -0.274 0.000 1.035 168 S CA 1.589 59.538 58.200 -0.419 0.000 1.014 168 S CB -0.556 62.537 63.200 -0.178 0.000 0.836 168 S HN 0.461 nan 8.310 nan 0.000 0.466 169 D N 0.919 121.217 120.400 -0.171 0.000 2.144 169 D HA -0.031 4.605 4.640 -0.007 0.000 0.199 169 D C 1.770 178.004 176.300 -0.111 0.000 0.984 169 D CA 0.671 54.608 54.000 -0.104 0.000 0.834 169 D CB -0.310 40.467 40.800 -0.039 0.000 0.955 169 D HN 0.245 nan 8.370 nan 0.000 0.465 170 I N 0.791 121.304 120.570 -0.096 0.000 2.202 170 I HA -0.183 3.983 4.170 -0.007 0.000 0.242 170 I C 2.415 178.473 176.117 -0.100 0.000 1.091 170 I CA 0.732 62.026 61.300 -0.009 0.000 1.368 170 I CB -0.622 37.459 38.000 0.134 0.000 1.058 170 I HN 0.011 nan 8.210 nan 0.000 0.410 171 L N 0.098 121.172 121.223 -0.248 0.000 2.127 171 L HA -0.233 4.103 4.340 -0.007 0.000 0.211 171 L C 2.538 179.296 176.870 -0.188 0.000 1.089 171 L CA 1.632 56.345 54.840 -0.211 0.000 0.757 171 L CB -0.973 40.879 42.059 -0.345 0.000 0.899 171 L HN 0.380 nan 8.230 nan 0.000 0.434 172 S N -0.336 115.242 115.700 -0.203 0.000 2.469 172 S HA -0.167 4.298 4.470 -0.007 0.000 0.238 172 S C 1.700 176.136 174.600 -0.273 0.000 0.998 172 S CA 0.848 58.933 58.200 -0.191 0.000 0.957 172 S CB -0.260 62.849 63.200 -0.151 0.000 0.764 172 S HN 0.471 nan 8.310 nan 0.000 0.514 173 K N 0.121 120.271 120.400 -0.416 0.000 2.393 173 K HA 0.320 4.635 4.320 -0.007 0.000 0.193 173 K C 1.728 177.758 176.600 -0.950 0.000 1.026 173 K CA 0.182 56.005 56.287 -0.775 0.000 1.064 173 K CB -0.150 31.662 32.500 -1.146 0.000 0.833 173 K HN 0.409 nan 8.250 nan 0.000 0.521 174 M N 0.253 119.563 119.600 -0.484 0.000 2.229 174 M HA -0.078 4.397 4.480 -0.007 0.000 0.264 174 M C 2.215 178.434 176.300 -0.134 0.000 1.063 174 M CA 1.478 56.659 55.300 -0.199 0.000 1.114 174 M CB -0.443 32.152 32.600 -0.007 0.000 1.387 174 M HN 0.336 nan 8.290 nan 0.000 0.420 175 G N 0.192 108.891 108.800 -0.169 0.000 2.513 175 G HA2 -0.228 3.727 3.960 -0.007 0.000 0.219 175 G HA3 -0.228 3.727 3.960 -0.007 0.000 0.219 175 G C 1.454 176.282 174.900 -0.120 0.000 1.160 175 G CA 1.145 46.178 45.100 -0.111 0.000 0.767 175 G HN 0.580 nan 8.290 nan 0.000 0.571 176 G N -1.188 107.468 108.800 -0.240 0.000 2.679 176 G HA2 -0.024 3.931 3.960 -0.007 0.000 0.212 176 G HA3 -0.024 3.931 3.960 -0.007 0.000 0.212 176 G C 1.109 175.987 174.900 -0.038 0.000 1.137 176 G CA 0.250 45.234 45.100 -0.194 0.000 0.787 176 G HN 0.421 nan 8.290 nan 0.000 0.534 177 W N -0.451 120.830 121.300 -0.032 0.000 3.220 177 W HA 0.521 5.176 4.660 -0.007 0.000 0.328 177 W C -0.167 176.313 176.519 -0.066 0.000 1.205 177 W CA -1.078 56.241 57.345 -0.044 0.000 1.773 177 W CB -0.126 29.312 29.460 -0.036 0.000 1.086 177 W HN 0.005 nan 8.180 nan 0.000 0.622 178 L N 1.439 122.726 121.223 0.105 0.000 2.316 178 L HA 0.546 4.882 4.340 -0.007 0.000 0.280 178 L C -0.754 176.087 176.870 -0.049 0.000 1.006 178 L CA -0.477 54.354 54.840 -0.015 0.000 0.836 178 L CB 0.429 42.459 42.059 -0.048 0.000 1.221 178 L HN -0.245 nan 8.230 nan 0.000 0.418 179 L N 5.544 126.726 121.223 -0.069 0.000 2.303 179 L HA 0.698 5.034 4.340 -0.007 0.000 0.266 179 L C -2.069 174.751 176.870 -0.083 0.000 1.011 179 L CA -2.165 52.641 54.840 -0.057 0.000 0.818 179 L CB 1.606 43.646 42.059 -0.031 0.000 1.326 179 L HN 0.435 nan 8.230 nan 0.000 0.435 180 P HA 0.050 nan 4.420 nan 0.000 0.266 180 P C -0.155 177.109 177.300 -0.059 0.000 1.195 180 P CA -0.022 63.042 63.100 -0.059 0.000 0.768 180 P CB 0.497 32.173 31.700 -0.040 0.000 0.838 181 G N 2.003 110.767 108.800 -0.059 0.000 2.510 181 G HA2 0.174 4.129 3.960 -0.007 0.000 0.280 181 G HA3 0.174 4.129 3.960 -0.007 0.000 0.280 181 G C 0.757 175.637 174.900 -0.033 0.000 1.386 181 G CA -0.533 44.538 45.100 -0.049 0.000 1.047 181 G HN 0.545 nan 8.290 nan 0.000 0.527 182 K N -1.109 119.275 120.400 -0.027 0.000 2.283 182 K HA 0.030 4.346 4.320 -0.007 0.000 0.202 182 K C 0.047 176.637 176.600 -0.016 0.000 1.048 182 K CA 1.599 57.874 56.287 -0.019 0.000 0.948 182 K CB -0.187 32.303 32.500 -0.016 0.000 0.742 182 K HN 0.570 nan 8.250 nan 0.000 0.458 183 D N -2.643 117.748 120.400 -0.016 0.000 2.838 183 D HA 0.177 4.812 4.640 -0.007 0.000 0.334 183 D C 0.500 176.793 176.300 -0.013 0.000 1.315 183 D CA -0.504 53.489 54.000 -0.012 0.000 0.917 183 D CB 0.172 40.968 40.800 -0.007 0.000 1.435 183 D HN -0.127 nan 8.370 nan 0.000 0.517 184 G N -1.368 107.428 108.800 -0.008 0.000 2.848 184 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.208 184 G HA3 -0.056 3.900 3.960 -0.007 0.000 0.208 184 G C 0.383 175.282 174.900 -0.001 0.000 1.152 184 G CA 0.053 45.150 45.100 -0.006 0.000 0.789 184 G HN 0.510 nan 8.290 nan 0.000 0.531 185 N N -1.194 117.506 118.700 0.001 0.000 2.184 185 N HA 0.153 4.889 4.740 -0.007 0.000 0.206 185 N C -0.076 175.441 175.510 0.011 0.000 1.151 185 N CA -0.011 53.045 53.050 0.011 0.000 0.878 185 N CB 0.988 39.483 38.487 0.013 0.000 1.014 185 N HN 0.118 nan 8.380 nan 0.000 0.512 186 T N 0.277 114.828 114.554 -0.005 0.000 2.906 186 T HA 0.577 4.922 4.350 -0.007 0.000 0.295 186 T C -1.121 173.549 174.700 -0.050 0.000 1.061 186 T CA -0.699 61.392 62.100 -0.015 0.000 1.000 186 T CB 1.252 70.111 68.868 -0.014 0.000 1.103 186 T HN -0.091 nan 8.240 nan 0.000 0.486 187 V N 1.131 120.997 119.914 -0.081 0.000 3.126 187 V HA 0.848 4.964 4.120 -0.007 0.000 0.314 187 V C -0.927 175.087 176.094 -0.132 0.000 1.138 187 V CA -1.153 61.053 62.300 -0.156 0.000 1.034 187 V CB 1.878 33.491 31.823 -0.350 0.000 1.075 187 V HN 0.977 nan 8.190 nan 0.000 0.442 188 K N 1.650 121.964 120.400 -0.143 0.000 2.450 188 K HA 0.692 5.007 4.320 -0.007 0.000 0.257 188 K C -1.711 174.813 176.600 -0.126 0.000 0.953 188 K CA -0.697 55.524 56.287 -0.110 0.000 0.844 188 K CB 1.735 34.191 32.500 -0.074 0.000 1.103 188 K HN 0.828 nan 8.250 nan 0.000 0.429 189 L N 3.864 125.007 121.223 -0.132 0.000 2.296 189 L HA 0.350 4.686 4.340 -0.007 0.000 0.286 189 L C -0.547 176.244 176.870 -0.132 0.000 1.023 189 L CA -0.127 54.634 54.840 -0.131 0.000 0.812 189 L CB 1.450 43.391 42.059 -0.196 0.000 1.223 189 L HN 0.674 nan 8.230 nan 0.000 0.421 190 D N 3.705 124.052 120.400 -0.088 0.000 2.597 190 D HA -0.002 4.633 4.640 -0.007 0.000 0.228 190 D C 1.381 177.499 176.300 -0.304 0.000 1.120 190 D CA 0.258 54.152 54.000 -0.177 0.000 1.083 190 D CB 0.352 41.048 40.800 -0.174 0.000 1.116 190 D HN 0.483 nan 8.370 nan 0.000 0.487 191 V N 1.016 120.775 119.914 -0.258 0.000 2.594 191 V HA -0.186 3.930 4.120 -0.007 0.000 0.253 191 V C 1.982 177.922 176.094 -0.257 0.000 1.069 191 V CA 1.623 63.763 62.300 -0.266 0.000 1.082 191 V CB -1.029 30.654 31.823 -0.232 0.000 0.680 191 V HN 0.280 nan 8.190 nan 0.000 0.469 192 T N 0.640 115.044 114.554 -0.251 0.000 2.770 192 T HA -0.103 4.243 4.350 -0.007 0.000 0.263 192 T C 2.167 176.677 174.700 -0.317 0.000 1.039 192 T CA 1.918 63.886 62.100 -0.220 0.000 1.142 192 T CB -0.365 68.407 68.868 -0.159 0.000 0.868 192 T HN 0.599 nan 8.240 nan 0.000 0.435 193 S N 1.428 116.827 115.700 -0.502 0.000 2.368 193 S HA -0.037 4.429 4.470 -0.007 0.000 0.225 193 S C 1.943 175.934 174.600 -1.015 0.000 1.030 193 S CA 0.691 58.446 58.200 -0.742 0.000 0.999 193 S CB -0.469 62.094 63.200 -1.061 0.000 0.844 193 S HN 0.258 nan 8.310 nan 0.000 0.459 194 L N 2.311 122.875 121.223 -1.099 0.000 1.994 194 L HA -0.013 4.323 4.340 -0.007 0.000 0.208 194 L C 2.179 178.922 176.870 -0.212 0.000 1.071 194 L CA 1.946 56.367 54.840 -0.698 0.000 0.745 194 L CB -0.697 41.191 42.059 -0.286 0.000 0.892 194 L HN 0.157 nan 8.230 nan 0.000 0.431 195 K N -0.774 119.532 120.400 -0.157 0.000 2.057 195 K HA -0.218 4.098 4.320 -0.007 0.000 0.207 195 K C 1.926 178.512 176.600 -0.024 0.000 1.049 195 K CA 1.669 57.938 56.287 -0.030 0.000 0.931 195 K CB -0.149 32.329 32.500 -0.036 0.000 0.714 195 K HN 0.382 nan 8.250 nan 0.000 0.440 196 N N 1.546 120.193 118.700 -0.088 0.000 2.069 196 N HA -0.155 4.580 4.740 -0.007 0.000 0.191 196 N C 1.315 176.832 175.510 0.012 0.000 1.031 196 N CA 1.648 54.672 53.050 -0.044 0.000 0.852 196 N CB -0.551 37.892 38.487 -0.072 0.000 1.018 196 N HN 0.265 nan 8.380 nan 0.000 0.423 197 D N 0.332 120.737 120.400 0.009 0.000 2.117 197 D HA -0.044 4.592 4.640 -0.007 0.000 0.197 197 D C 2.122 178.521 176.300 0.165 0.000 0.987 197 D CA 0.514 54.589 54.000 0.125 0.000 0.829 197 D CB -0.247 40.702 40.800 0.248 0.000 0.961 197 D HN 0.199 nan 8.370 nan 0.000 0.460 198 L N 0.469 121.793 121.223 0.168 0.000 2.017 198 L HA -0.156 4.179 4.340 -0.007 0.000 0.208 198 L C 2.133 179.095 176.870 0.153 0.000 1.073 198 L CA 0.879 55.837 54.840 0.198 0.000 0.745 198 L CB -0.454 41.738 42.059 0.222 0.000 0.894 198 L HN 0.009 nan 8.230 nan 0.000 0.432 199 N N -0.285 118.482 118.700 0.111 0.000 2.149 199 N HA -0.157 4.579 4.740 -0.007 0.000 0.188 199 N C 2.041 177.608 175.510 0.096 0.000 1.019 199 N CA 1.560 54.664 53.050 0.090 0.000 0.857 199 N CB -0.235 38.287 38.487 0.058 0.000 0.997 199 N HN 0.186 nan 8.380 nan 0.000 0.426 200 S N 0.896 116.656 115.700 0.100 0.000 2.368 200 S HA -0.098 4.368 4.470 -0.007 0.000 0.225 200 S C 1.896 176.586 174.600 0.149 0.000 1.030 200 S CA 0.560 58.822 58.200 0.103 0.000 0.999 200 S CB -0.254 63.004 63.200 0.097 0.000 0.844 200 S HN 0.232 nan 8.310 nan 0.000 0.459 201 L N 1.803 123.149 121.223 0.205 0.000 2.056 201 L HA -0.009 4.327 4.340 -0.007 0.000 0.207 201 L C 2.174 179.256 176.870 0.353 0.000 1.078 201 L CA 1.447 56.480 54.840 0.322 0.000 0.749 201 L CB -0.691 41.546 42.059 0.297 0.000 0.901 201 L HN 0.109 nan 8.230 nan 0.000 0.433 202 V N 0.456 120.508 119.914 0.230 0.000 2.287 202 V HA -0.364 3.751 4.120 -0.007 0.000 0.248 202 V C 2.521 178.694 176.094 0.132 0.000 1.053 202 V CA 2.222 64.628 62.300 0.176 0.000 1.027 202 V CB -1.045 30.849 31.823 0.118 0.000 0.646 202 V HN 0.673 nan 8.190 nan 0.000 0.447 203 N N 0.299 119.058 118.700 0.100 0.000 2.043 203 N HA -0.275 4.461 4.740 -0.007 0.000 0.193 203 N C 2.074 177.591 175.510 0.012 0.000 1.037 203 N CA 2.090 55.169 53.050 0.049 0.000 0.851 203 N CB -0.121 38.389 38.487 0.038 0.000 1.027 203 N HN 0.507 nan 8.380 nan 0.000 0.422 204 K N -0.385 120.019 120.400 0.008 0.000 2.044 204 K HA -0.183 4.133 4.320 -0.007 0.000 0.210 204 K C 1.237 177.645 176.600 -0.320 0.000 1.049 204 K CA 1.572 57.759 56.287 -0.166 0.000 0.927 204 K CB -0.166 32.205 32.500 -0.215 0.000 0.713 204 K HN 0.308 nan 8.250 nan 0.000 0.443 205 Y N -0.267 120.011 120.300 -0.037 0.000 2.466 205 Y HA 0.082 4.628 4.550 -0.007 0.000 0.272 205 Y C 1.440 177.246 175.900 -0.156 0.000 1.169 205 Y CA -0.039 57.972 58.100 -0.148 0.000 1.285 205 Y CB 0.204 38.489 38.460 -0.293 0.000 1.078 205 Y HN 0.154 nan 8.280 nan 0.000 0.523 206 N N 0.110 118.807 118.700 -0.005 0.000 2.412 206 N HA -0.020 4.716 4.740 -0.007 0.000 0.184 206 N C 0.205 175.696 175.510 -0.032 0.000 1.101 206 N CA 0.323 53.365 53.050 -0.013 0.000 0.881 206 N CB 0.213 38.707 38.487 0.011 0.000 0.969 206 N HN 0.373 nan 8.380 nan 0.000 0.459 207 Q N -0.244 119.515 119.800 -0.067 0.000 2.407 207 Q HA 0.219 4.555 4.340 -0.007 0.000 0.214 207 Q C -0.400 175.545 176.000 -0.092 0.000 1.043 207 Q CA -0.122 55.639 55.803 -0.070 0.000 0.983 207 Q CB 1.284 29.964 28.738 -0.096 0.000 1.211 207 Q HN 0.093 nan 8.270 nan 0.000 0.564 208 I N 2.777 123.287 120.570 -0.100 0.000 2.405 208 I HA 0.299 4.465 4.170 -0.007 0.000 0.280 208 I C -0.720 175.238 176.117 -0.266 0.000 1.027 208 I CA -0.438 60.746 61.300 -0.192 0.000 1.161 208 I CB -0.272 37.581 38.000 -0.245 0.000 1.300 208 I HN 0.723 nan 8.210 nan 0.000 0.463 209 N N 2.242 120.807 118.700 -0.224 0.000 3.378 209 N HA 0.144 4.879 4.740 -0.007 0.000 0.294 209 N C 0.434 175.845 175.510 -0.165 0.000 1.544 209 N CA -0.324 52.606 53.050 -0.201 0.000 0.872 209 N CB 0.293 38.685 38.487 -0.158 0.000 1.670 209 N HN 0.097 nan 8.380 nan 0.000 0.551 210 S N -1.300 114.320 115.700 -0.132 0.000 2.474 210 S HA -0.083 4.382 4.470 -0.007 0.000 0.235 210 S C 0.684 175.240 174.600 -0.073 0.000 0.997 210 S CA 0.715 58.854 58.200 -0.101 0.000 0.949 210 S CB -0.713 62.438 63.200 -0.082 0.000 0.766 210 S HN 0.530 nan 8.310 nan 0.000 0.517 211 N N 1.695 120.345 118.700 -0.082 0.000 2.457 211 N HA 0.007 4.742 4.740 -0.007 0.000 0.180 211 N C 1.535 177.048 175.510 0.004 0.000 1.050 211 N CA 1.591 54.619 53.050 -0.037 0.000 0.906 211 N CB -0.125 38.277 38.487 -0.142 0.000 0.968 211 N HN 0.876 nan 8.380 nan 0.000 0.445 212 T N -4.272 110.239 114.554 -0.071 0.000 2.966 212 T HA 0.223 4.569 4.350 -0.007 0.000 0.254 212 T C 0.471 175.110 174.700 -0.102 0.000 0.961 212 T CA -0.198 61.855 62.100 -0.078 0.000 0.915 212 T CB 0.066 68.863 68.868 -0.118 0.000 1.186 212 T HN -0.241 nan 8.240 nan 0.000 0.505 213 V N 3.456 123.308 119.914 -0.103 0.000 2.385 213 V HA 0.382 4.498 4.120 -0.007 0.000 0.269 213 V C 1.237 177.286 176.094 -0.075 0.000 1.043 213 V CA -0.416 61.823 62.300 -0.102 0.000 0.906 213 V CB 0.976 32.709 31.823 -0.149 0.000 0.995 213 V HN 0.407 nan 8.190 nan 0.000 0.467 214 L N 4.549 125.750 121.223 -0.036 0.000 2.127 214 L HA 0.252 4.588 4.340 -0.007 0.000 0.203 214 L C 0.437 177.283 176.870 -0.040 0.000 1.080 214 L CA 1.284 56.115 54.840 -0.014 0.000 0.768 214 L CB 0.053 42.141 42.059 0.047 0.000 0.924 214 L HN 0.581 nan 8.230 nan 0.000 0.444 215 F N 0.013 119.839 119.950 -0.206 0.000 2.596 215 F HA 0.519 5.042 4.527 -0.007 0.000 0.311 215 F C -2.859 172.847 175.800 -0.157 0.000 1.116 215 F CA -2.495 55.328 58.000 -0.295 0.000 0.957 215 F CB 1.560 40.263 39.000 -0.495 0.000 1.250 215 F HN -0.316 nan 8.300 nan 0.000 0.444 216 P HA 0.299 nan 4.420 nan 0.000 0.272 216 P C -1.077 175.978 177.300 -0.408 0.000 1.240 216 P CA -0.245 62.232 63.100 -1.038 0.000 0.791 216 P CB 0.617 31.821 31.700 -0.827 0.000 0.978 217 A N 2.041 124.704 122.820 -0.261 0.000 2.531 217 A HA 0.115 4.431 4.320 -0.007 0.000 0.236 217 A C 0.213 177.704 177.584 -0.156 0.000 1.062 217 A CA 0.227 52.167 52.037 -0.161 0.000 0.760 217 A CB -0.412 18.527 19.000 -0.101 0.000 0.995 217 A HN 0.405 nan 8.150 nan 0.000 0.501 218 Q N 0.535 120.258 119.800 -0.128 0.000 2.226 218 Q HA 0.714 5.049 4.340 -0.007 0.000 0.256 218 Q C -0.395 175.555 176.000 -0.083 0.000 0.962 218 Q CA -0.132 55.600 55.803 -0.118 0.000 0.887 218 Q CB 1.821 30.483 28.738 -0.125 0.000 1.282 218 Q HN 1.085 nan 8.270 nan 0.000 0.449 219 S N -1.657 113.998 115.700 -0.075 0.000 2.608 219 S HA 0.692 5.158 4.470 -0.007 0.000 0.285 219 S C -0.094 174.477 174.600 -0.048 0.000 1.108 219 S CA -0.263 57.905 58.200 -0.053 0.000 0.858 219 S CB 1.152 64.327 63.200 -0.042 0.000 1.077 219 S HN 1.176 nan 8.310 nan 0.000 0.450 220 G N 1.760 110.537 108.800 -0.038 0.000 2.693 220 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.226 220 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.226 220 G C 0.649 175.527 174.900 -0.037 0.000 1.354 220 G CA 0.537 45.618 45.100 -0.032 0.000 0.873 220 G HN 2.300 nan 8.290 nan 0.000 0.562 221 S N -0.367 115.315 115.700 -0.030 0.000 2.575 221 S HA 0.507 4.973 4.470 -0.007 0.000 0.215 221 S C 1.376 175.957 174.600 -0.031 0.000 0.966 221 S CA 1.089 59.272 58.200 -0.030 0.000 0.911 221 S CB 0.188 63.376 63.200 -0.020 0.000 0.780 221 S HN 2.014 nan 8.310 nan 0.000 0.514 222 G N 0.701 109.481 108.800 -0.033 0.000 2.532 222 G HA2 0.562 4.518 3.960 -0.007 0.000 0.291 222 G HA3 0.562 4.518 3.960 -0.007 0.000 0.291 222 G C -1.087 173.771 174.900 -0.070 0.000 1.349 222 G CA -0.621 44.462 45.100 -0.028 0.000 1.038 222 G HN 0.308 nan 8.290 nan 0.000 0.518 223 V N 0.633 120.503 119.914 -0.072 0.000 2.378 223 V HA 0.301 4.417 4.120 -0.007 0.000 0.288 223 V C -0.114 175.913 176.094 -0.111 0.000 1.016 223 V CA -0.788 61.406 62.300 -0.177 0.000 0.840 223 V CB 1.264 32.818 31.823 -0.448 0.000 0.994 223 V HN 0.590 nan 8.190 nan 0.000 0.431 224 K N 3.768 124.086 120.400 -0.137 0.000 2.276 224 K HA 0.598 4.914 4.320 -0.007 0.000 0.283 224 K C -0.285 176.221 176.600 -0.158 0.000 1.044 224 K CA -0.257 55.955 56.287 -0.125 0.000 0.944 224 K CB 1.568 33.982 32.500 -0.143 0.000 1.012 224 K HN 0.639 nan 8.250 nan 0.000 0.472 225 V N -1.050 118.803 119.914 -0.102 0.000 3.074 225 V HA 0.914 5.029 4.120 -0.007 0.000 0.314 225 V C -0.672 175.385 176.094 -0.062 0.000 1.117 225 V CA -1.014 61.239 62.300 -0.078 0.000 1.014 225 V CB 1.758 33.594 31.823 0.021 0.000 1.057 225 V HN 0.812 nan 8.190 nan 0.000 0.438 226 A N 1.142 123.965 122.820 0.004 0.000 2.387 226 A HA 0.928 5.243 4.320 -0.007 0.000 0.298 226 A C 0.310 178.028 177.584 0.224 0.000 1.165 226 A CA -0.128 51.972 52.037 0.105 0.000 0.814 226 A CB 1.316 20.425 19.000 0.182 0.000 1.357 226 A HN 1.807 nan 8.150 nan 0.000 0.443 227 T N -1.839 112.845 114.554 0.216 0.000 2.856 227 T HA 0.175 4.521 4.350 -0.007 0.000 0.306 227 T C 0.881 175.696 174.700 0.193 0.000 1.062 227 T CA 0.591 62.818 62.100 0.211 0.000 1.083 227 T CB 0.783 69.735 68.868 0.140 0.000 0.984 227 T HN 0.760 nan 8.240 nan 0.000 0.542 228 E N 1.183 121.416 120.200 0.054 0.000 2.097 228 E HA -0.225 4.120 4.350 -0.007 0.000 0.196 228 E C 2.272 178.785 176.600 -0.145 0.000 1.000 228 E CA 1.343 57.509 56.400 -0.391 0.000 0.804 228 E CB -0.554 28.733 29.700 -0.690 0.000 0.740 228 E HN 0.851 nan 8.360 nan 0.000 0.454 229 A N 0.845 123.640 122.820 -0.040 0.000 1.898 229 A HA -0.218 4.098 4.320 -0.007 0.000 0.216 229 A C 2.046 179.654 177.584 0.039 0.000 1.181 229 A CA 1.612 53.642 52.037 -0.012 0.000 0.620 229 A CB -0.478 18.524 19.000 0.004 0.000 0.819 229 A HN 0.402 nan 8.150 nan 0.000 0.442 230 E N -0.285 119.988 120.200 0.122 0.000 2.072 230 E HA -0.058 4.287 4.350 -0.007 0.000 0.190 230 E C 2.193 178.970 176.600 0.294 0.000 0.982 230 E CA 0.822 57.350 56.400 0.214 0.000 0.803 230 E CB -0.220 29.688 29.700 0.346 0.000 0.755 230 E HN 0.529 nan 8.360 nan 0.000 0.453 231 A N 1.457 124.495 122.820 0.363 0.000 1.883 231 A HA -0.203 4.112 4.320 -0.007 0.000 0.217 231 A C 2.134 179.830 177.584 0.185 0.000 1.186 231 A CA 1.541 53.809 52.037 0.386 0.000 0.624 231 A CB -0.501 18.708 19.000 0.348 0.000 0.822 231 A HN 0.176 nan 8.150 nan 0.000 0.444 232 R N -0.369 120.169 120.500 0.064 0.000 2.120 232 R HA -0.176 4.159 4.340 -0.007 0.000 0.234 232 R C 2.555 178.848 176.300 -0.011 0.000 1.123 232 R CA 1.454 57.563 56.100 0.014 0.000 0.975 232 R CB -0.384 29.893 30.300 -0.037 0.000 0.866 232 R HN 0.917 nan 8.270 nan 0.000 0.446 233 Q N 0.144 119.917 119.800 -0.045 0.000 2.050 233 Q HA -0.202 4.134 4.340 -0.007 0.000 0.202 233 Q C 1.574 177.426 176.000 -0.245 0.000 0.980 233 Q CA 1.513 57.220 55.803 -0.160 0.000 0.840 233 Q CB -0.357 28.255 28.738 -0.210 0.000 0.898 233 Q HN 0.406 nan 8.270 nan 0.000 0.424 234 W N 0.633 121.796 121.300 -0.228 0.000 2.388 234 W HA -0.078 4.578 4.660 -0.007 0.000 0.294 234 W C 2.157 178.586 176.519 -0.150 0.000 1.212 234 W CA 0.478 57.641 57.345 -0.304 0.000 1.271 234 W CB -0.143 28.918 29.460 -0.666 0.000 1.126 234 W HN 0.268 nan 8.180 nan 0.000 0.535 235 L N -0.011 121.290 121.223 0.131 0.000 2.042 235 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 235 L C 2.624 179.524 176.870 0.051 0.000 1.076 235 L CA 2.393 57.292 54.840 0.098 0.000 0.749 235 L CB -1.205 40.903 42.059 0.080 0.000 0.893 235 L HN -0.075 nan 8.230 nan 0.000 0.432 236 S N -1.026 114.677 115.700 0.005 0.000 2.355 236 S HA -0.231 4.234 4.470 -0.007 0.000 0.222 236 S C 2.016 176.605 174.600 -0.018 0.000 1.031 236 S CA 1.308 59.498 58.200 -0.017 0.000 0.993 236 S CB -0.381 62.790 63.200 -0.048 0.000 0.859 236 S HN 0.611 nan 8.310 nan 0.000 0.453 237 E N 1.131 121.293 120.200 -0.064 0.000 2.097 237 E HA -0.105 4.240 4.350 -0.007 0.000 0.196 237 E C 1.705 178.356 176.600 0.085 0.000 1.000 237 E CA 1.545 57.914 56.400 -0.051 0.000 0.804 237 E CB -0.480 29.053 29.700 -0.278 0.000 0.740 237 E HN 0.641 nan 8.360 nan 0.000 0.454 238 L N -0.244 121.047 121.223 0.114 0.000 2.558 238 L HA 0.129 4.464 4.340 -0.007 0.000 0.225 238 L C 0.690 177.612 176.870 0.086 0.000 1.128 238 L CA 0.380 55.304 54.840 0.139 0.000 0.868 238 L CB -0.395 41.744 42.059 0.133 0.000 1.006 238 L HN 0.203 nan 8.230 nan 0.000 0.454 239 N N 0.555 119.291 118.700 0.060 0.000 2.754 239 N HA -0.194 4.541 4.740 -0.007 0.000 0.248 239 N C -0.529 175.003 175.510 0.037 0.000 1.093 239 N CA 0.470 53.542 53.050 0.038 0.000 0.699 239 N CB -1.242 37.263 38.487 0.029 0.000 1.016 239 N HN 0.243 nan 8.380 nan 0.000 0.552 240 L N 0.270 121.524 121.223 0.052 0.000 2.360 240 L HA 0.609 4.945 4.340 -0.007 0.000 0.271 240 L C -1.366 175.536 176.870 0.053 0.000 1.057 240 L CA -1.713 53.164 54.840 0.060 0.000 0.803 240 L CB 0.813 42.925 42.059 0.088 0.000 1.207 240 L HN 0.059 nan 8.230 nan 0.000 0.445 241 P HA 0.109 nan 4.420 nan 0.000 0.272 241 P C -0.412 176.917 177.300 0.048 0.000 1.240 241 P CA -0.303 62.823 63.100 0.044 0.000 0.791 241 P CB 0.626 32.352 31.700 0.042 0.000 0.978 242 N N -0.230 118.494 118.700 0.040 0.000 2.272 242 N HA -0.151 4.584 4.740 -0.007 0.000 0.185 242 N C 1.642 177.184 175.510 0.053 0.000 1.014 242 N CA 1.245 54.321 53.050 0.043 0.000 0.870 242 N CB -0.287 38.220 38.487 0.033 0.000 0.975 242 N HN 0.468 nan 8.380 nan 0.000 0.433 243 S N -0.377 115.353 115.700 0.050 0.000 2.474 243 S HA -0.065 4.401 4.470 -0.007 0.000 0.235 243 S C 1.874 176.508 174.600 0.057 0.000 0.997 243 S CA 0.434 58.664 58.200 0.051 0.000 0.949 243 S CB -0.445 62.780 63.200 0.042 0.000 0.766 243 S HN 0.404 nan 8.310 nan 0.000 0.517 244 C N 0.808 120.146 119.300 0.064 0.000 2.481 244 C HA 0.373 4.829 4.460 -0.007 0.000 0.275 244 C C 0.961 176.006 174.990 0.092 0.000 1.419 244 C CA -0.625 58.436 59.018 0.071 0.000 1.773 244 C CB -1.562 26.229 27.740 0.085 0.000 1.862 244 C HN 0.604 nan 8.230 nan 0.000 0.530 245 L N 2.465 123.751 121.223 0.105 0.000 2.278 245 L HA 0.323 4.659 4.340 -0.007 0.000 0.287 245 L C -0.304 176.672 176.870 0.176 0.000 1.072 245 L CA 0.782 55.710 54.840 0.148 0.000 0.819 245 L CB -0.170 41.961 42.059 0.120 0.000 1.176 245 L HN 0.119 nan 8.230 nan 0.000 0.435 246 K N 3.509 124.033 120.400 0.208 0.000 2.378 246 K HA 0.420 4.736 4.320 -0.007 0.000 0.252 246 K C -0.589 176.108 176.600 0.162 0.000 0.931 246 K CA -0.780 55.610 56.287 0.171 0.000 0.794 246 K CB 1.989 34.547 32.500 0.096 0.000 1.181 246 K HN 0.501 nan 8.250 nan 0.000 0.425 247 S N 1.553 117.266 115.700 0.021 0.000 2.549 247 S HA 0.170 4.636 4.470 -0.007 0.000 0.279 247 S C -1.269 173.257 174.600 -0.123 0.000 1.321 247 S CA -0.049 57.949 58.200 -0.337 0.000 1.054 247 S CB 0.043 63.056 63.200 -0.311 0.000 0.899 247 S HN 0.466 nan 8.310 nan 0.000 0.497 248 Y N 2.751 122.871 120.300 -0.300 0.000 2.307 248 Y HA 0.470 5.015 4.550 -0.007 0.000 0.323 248 Y C 0.499 176.292 175.900 -0.177 0.000 1.100 248 Y CA 0.445 58.438 58.100 -0.179 0.000 1.140 248 Y CB 0.470 38.857 38.460 -0.122 0.000 1.159 248 Y HN 0.901 nan 8.280 nan 0.000 0.436 249 G N 2.796 111.286 108.800 -0.516 0.000 2.622 249 G HA2 -0.414 3.542 3.960 -0.007 0.000 0.307 249 G HA3 -0.414 3.542 3.960 -0.007 0.000 0.307 249 G C 1.095 175.886 174.900 -0.182 0.000 1.226 249 G CA 0.823 45.720 45.100 -0.337 0.000 0.997 249 G HN 1.439 nan 8.290 nan 0.000 0.551 250 S N 0.837 116.483 115.700 -0.091 0.000 2.607 250 S HA 0.498 4.964 4.470 -0.007 0.000 0.224 250 S C 1.125 175.708 174.600 -0.028 0.000 0.969 250 S CA 1.082 59.253 58.200 -0.050 0.000 0.927 250 S CB 0.053 63.245 63.200 -0.013 0.000 0.772 250 S HN 2.191 nan 8.310 nan 0.000 0.533 251 G N -0.621 108.131 108.800 -0.080 0.000 2.793 251 G HA2 0.599 4.554 3.960 -0.007 0.000 0.248 251 G HA3 0.599 4.554 3.960 -0.007 0.000 0.248 251 G C -1.906 172.838 174.900 -0.260 0.000 1.198 251 G CA -0.848 44.241 45.100 -0.018 0.000 0.865 251 G HN 0.247 nan 8.290 nan 0.000 0.534 252 Y N -1.154 119.191 120.300 0.074 0.000 2.581 252 Y HA 0.636 5.181 4.550 -0.007 0.000 0.345 252 Y C 0.148 176.085 175.900 0.061 0.000 1.036 252 Y CA -0.801 57.351 58.100 0.086 0.000 1.042 252 Y CB 2.645 41.167 38.460 0.103 0.000 1.289 252 Y HN 0.586 nan 8.280 nan 0.000 0.471 253 V N -1.105 118.939 119.914 0.217 0.000 3.130 253 V HA 0.878 4.993 4.120 -0.007 0.000 0.310 253 V C -1.478 174.720 176.094 0.174 0.000 1.158 253 V CA -1.081 61.286 62.300 0.113 0.000 1.029 253 V CB 1.700 33.513 31.823 -0.016 0.000 1.057 253 V HN 0.461 nan 8.190 nan 0.000 0.436 254 V N 2.054 122.066 119.914 0.164 0.000 2.459 254 V HA 0.779 4.895 4.120 -0.007 0.000 0.295 254 V C 0.477 176.616 176.094 0.076 0.000 1.029 254 V CA 0.460 62.854 62.300 0.156 0.000 0.874 254 V CB 1.440 33.392 31.823 0.213 0.000 0.985 254 V HN 1.330 nan 8.190 nan 0.000 0.438 255 T N 0.761 115.345 114.554 0.050 0.000 2.883 255 T HA 0.744 5.089 4.350 -0.007 0.000 0.284 255 T C 0.025 174.709 174.700 -0.027 0.000 1.041 255 T CA -0.605 61.485 62.100 -0.017 0.000 1.007 255 T CB 1.688 70.529 68.868 -0.046 0.000 1.220 255 T HN 0.798 nan 8.240 nan 0.000 0.552 256 V N -0.571 119.232 119.914 -0.185 0.000 3.096 256 V HA 0.363 4.479 4.120 -0.007 0.000 0.306 256 V C 0.111 176.110 176.094 -0.157 0.000 1.088 256 V CA -0.673 61.431 62.300 -0.327 0.000 1.129 256 V CB 0.120 31.261 31.823 -1.137 0.000 1.014 256 V HN 0.954 nan 8.190 nan 0.000 0.486 257 D N 2.135 122.574 120.400 0.065 0.000 2.316 257 D HA 0.300 4.935 4.640 -0.007 0.000 0.245 257 D C 0.537 176.888 176.300 0.086 0.000 1.171 257 D CA -0.030 54.036 54.000 0.110 0.000 0.856 257 D CB 0.908 41.826 40.800 0.196 0.000 1.090 257 D HN 0.609 nan 8.370 nan 0.000 0.476 258 L N 2.869 124.111 121.223 0.032 0.000 2.585 258 L HA 0.044 4.380 4.340 -0.007 0.000 0.226 258 L C 2.358 179.254 176.870 0.045 0.000 1.113 258 L CA 0.336 55.210 54.840 0.056 0.000 0.876 258 L CB -0.252 41.826 42.059 0.031 0.000 1.072 258 L HN 0.490 nan 8.230 nan 0.000 0.468 259 T N -1.697 112.879 114.554 0.038 0.000 2.720 259 T HA -0.097 4.249 4.350 -0.007 0.000 0.268 259 T C -0.442 174.257 174.700 -0.002 0.000 1.037 259 T CA 1.031 63.144 62.100 0.022 0.000 1.144 259 T CB -1.495 67.388 68.868 0.025 0.000 0.864 259 T HN 0.142 nan 8.240 nan 0.000 0.444 260 P HA 0.116 nan 4.420 nan 0.000 0.217 260 P C 1.707 178.940 177.300 -0.111 0.000 1.150 260 P CA 0.657 63.705 63.100 -0.087 0.000 0.832 260 P CB -0.263 31.355 31.700 -0.137 0.000 0.787 261 L N -0.936 120.227 121.223 -0.099 0.000 2.046 261 L HA -0.207 4.128 4.340 -0.007 0.000 0.208 261 L C 2.608 179.495 176.870 0.027 0.000 1.077 261 L CA 1.621 56.431 54.840 -0.048 0.000 0.747 261 L CB -0.944 41.115 42.059 0.000 0.000 0.896 261 L HN -0.006 nan 8.230 nan 0.000 0.432 262 Q N -0.310 119.508 119.800 0.030 0.000 2.119 262 Q HA -0.230 4.105 4.340 -0.007 0.000 0.201 262 Q C 2.168 178.197 176.000 0.048 0.000 0.972 262 Q CA 1.276 57.107 55.803 0.046 0.000 0.847 262 Q CB -0.017 28.746 28.738 0.040 0.000 0.903 262 Q HN 0.148 nan 8.270 nan 0.000 0.433 263 K N 1.014 121.430 120.400 0.028 0.000 2.057 263 K HA -0.119 4.197 4.320 -0.007 0.000 0.207 263 K C 1.784 178.422 176.600 0.063 0.000 1.049 263 K CA 1.560 57.866 56.287 0.031 0.000 0.931 263 K CB -0.185 32.314 32.500 -0.001 0.000 0.714 263 K HN 0.138 nan 8.250 nan 0.000 0.440 264 M N -0.446 119.186 119.600 0.052 0.000 2.082 264 M HA -0.204 4.272 4.480 -0.007 0.000 0.258 264 M C 2.044 178.495 176.300 0.252 0.000 1.069 264 M CA 1.730 57.121 55.300 0.151 0.000 1.102 264 M CB -0.334 32.334 32.600 0.115 0.000 1.336 264 M HN -0.036 nan 8.290 nan 0.000 0.404 265 V N 0.161 120.183 119.914 0.181 0.000 2.343 265 V HA -0.297 3.819 4.120 -0.007 0.000 0.247 265 V C 2.247 178.420 176.094 0.133 0.000 1.051 265 V CA 1.843 64.237 62.300 0.157 0.000 1.036 265 V CB -0.825 31.065 31.823 0.112 0.000 0.654 265 V HN 0.526 nan 8.190 nan 0.000 0.451 266 Q N -0.456 119.411 119.800 0.111 0.000 2.096 266 Q HA -0.254 4.082 4.340 -0.007 0.000 0.204 266 Q C 2.056 178.130 176.000 0.124 0.000 0.982 266 Q CA 1.889 57.749 55.803 0.096 0.000 0.850 266 Q CB -0.263 28.519 28.738 0.074 0.000 0.901 266 Q HN 0.635 nan 8.270 nan 0.000 0.422 267 D N 0.299 120.806 120.400 0.178 0.000 2.178 267 D HA -0.083 4.553 4.640 -0.007 0.000 0.202 267 D C 1.821 178.299 176.300 0.296 0.000 0.974 267 D CA 0.758 54.905 54.000 0.244 0.000 0.841 267 D CB -0.067 40.902 40.800 0.283 0.000 0.953 267 D HN 0.261 nan 8.370 nan 0.000 0.478 268 I N 1.198 121.944 120.570 0.293 0.000 2.179 268 I HA -0.244 3.922 4.170 -0.007 0.000 0.242 268 I C 1.826 177.961 176.117 0.030 0.000 1.088 268 I CA 1.113 62.493 61.300 0.133 0.000 1.357 268 I CB -0.070 38.009 38.000 0.132 0.000 1.051 268 I HN -0.155 nan 8.210 nan 0.000 0.409 269 D N 0.789 121.221 120.400 0.054 0.000 2.178 269 D HA -0.115 4.520 4.640 -0.007 0.000 0.201 269 D C 2.182 178.498 176.300 0.026 0.000 0.980 269 D CA 1.369 55.384 54.000 0.025 0.000 0.842 269 D CB -0.447 40.372 40.800 0.031 0.000 0.948 269 D HN 0.406 nan 8.370 nan 0.000 0.472 270 G N 0.468 109.301 108.800 0.056 0.000 2.470 270 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.220 270 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.220 270 G C 1.652 176.578 174.900 0.043 0.000 1.121 270 G CA 0.093 45.228 45.100 0.058 0.000 0.766 270 G HN 0.278 nan 8.290 nan 0.000 0.553 271 L N 0.075 121.309 121.223 0.019 0.000 2.376 271 L HA 0.254 4.590 4.340 -0.007 0.000 0.219 271 L C 1.479 178.335 176.870 -0.024 0.000 1.133 271 L CA 0.544 55.374 54.840 -0.017 0.000 0.816 271 L CB -0.604 41.385 42.059 -0.117 0.000 0.933 271 L HN 0.426 nan 8.230 nan 0.000 0.449 272 G N -0.944 107.843 108.800 -0.022 0.000 2.497 272 G HA2 0.103 4.058 3.960 -0.007 0.000 0.686 272 G HA3 0.103 4.058 3.960 -0.007 0.000 0.686 272 G C -0.574 174.305 174.900 -0.035 0.000 1.288 272 G CA -0.708 44.380 45.100 -0.021 0.000 0.899 272 G HN 0.261 nan 8.290 nan 0.000 0.608 273 A N 1.827 124.630 122.820 -0.028 0.000 2.520 273 A HA 0.634 4.950 4.320 -0.007 0.000 0.245 273 A C -0.611 176.947 177.584 -0.044 0.000 1.072 273 A CA 0.136 52.154 52.037 -0.033 0.000 0.761 273 A CB -0.442 18.543 19.000 -0.024 0.000 1.004 273 A HN 0.894 nan 8.150 nan 0.000 0.499 274 P HA 0.183 nan 4.420 nan 0.000 0.270 274 P C 0.700 177.971 177.300 -0.048 0.000 1.227 274 P CA 0.239 63.302 63.100 -0.063 0.000 0.788 274 P CB 0.365 32.021 31.700 -0.073 0.000 0.926 275 G N 1.071 109.842 108.800 -0.048 0.000 2.508 275 G HA2 0.119 4.074 3.960 -0.007 0.000 0.278 275 G HA3 0.119 4.074 3.960 -0.007 0.000 0.278 275 G C 0.951 175.830 174.900 -0.035 0.000 1.389 275 G CA -0.363 44.715 45.100 -0.038 0.000 1.050 275 G HN 0.609 nan 8.290 nan 0.000 0.522 276 K N -0.161 120.221 120.400 -0.029 0.000 2.283 276 K HA -0.090 4.226 4.320 -0.007 0.000 0.202 276 K C 1.044 177.628 176.600 -0.028 0.000 1.048 276 K CA 1.866 58.138 56.287 -0.025 0.000 0.948 276 K CB -0.239 32.249 32.500 -0.020 0.000 0.742 276 K HN 0.474 nan 8.250 nan 0.000 0.458 277 D N 0.074 120.455 120.400 -0.032 0.000 2.328 277 D HA 0.053 4.688 4.640 -0.007 0.000 0.221 277 D C -0.089 176.185 176.300 -0.044 0.000 1.072 277 D CA 0.250 54.230 54.000 -0.032 0.000 0.850 277 D CB 0.311 41.093 40.800 -0.029 0.000 0.922 277 D HN 0.150 nan 8.370 nan 0.000 0.516 278 S N -1.402 114.268 115.700 -0.051 0.000 2.857 278 S HA -0.183 4.283 4.470 -0.007 0.000 0.268 278 S C 0.296 174.842 174.600 -0.090 0.000 1.297 278 S CA 0.893 59.052 58.200 -0.068 0.000 1.280 278 S CB -1.366 61.791 63.200 -0.072 0.000 1.562 278 S HN 0.562 nan 8.310 nan 0.000 0.661 279 K N 0.425 120.777 120.400 -0.080 0.000 2.139 279 K HA 0.721 5.037 4.320 -0.007 0.000 0.243 279 K C -0.440 176.106 176.600 -0.089 0.000 0.983 279 K CA -0.699 55.533 56.287 -0.093 0.000 0.890 279 K CB 1.349 33.805 32.500 -0.074 0.000 1.090 279 K HN 0.141 nan 8.250 nan 0.000 0.445 280 L N 1.835 122.995 121.223 -0.105 0.000 2.343 280 L HA 0.253 4.588 4.340 -0.007 0.000 0.278 280 L C -0.499 176.320 176.870 -0.085 0.000 0.996 280 L CA -0.511 54.271 54.840 -0.096 0.000 0.831 280 L CB 1.604 43.589 42.059 -0.123 0.000 1.232 280 L HN 0.748 nan 8.230 nan 0.000 0.413 281 E N 5.379 125.542 120.200 -0.062 0.000 2.344 281 E HA 0.356 4.702 4.350 -0.007 0.000 0.270 281 E C -1.231 175.347 176.600 -0.036 0.000 1.021 281 E CA -0.136 56.234 56.400 -0.050 0.000 0.887 281 E CB 0.850 30.527 29.700 -0.037 0.000 0.997 281 E HN 0.551 nan 8.360 nan 0.000 0.429 282 M N 3.625 123.210 119.600 -0.025 0.000 2.433 282 M HA 0.178 4.654 4.480 -0.007 0.000 0.290 282 M C -0.618 175.700 176.300 0.031 0.000 1.173 282 M CA -1.009 54.299 55.300 0.013 0.000 0.905 282 M CB 1.896 34.525 32.600 0.048 0.000 1.692 282 M HN 0.500 nan 8.290 nan 0.000 0.462 283 D N 1.762 122.189 120.400 0.045 0.000 2.423 283 D HA -0.044 4.592 4.640 -0.007 0.000 0.238 283 D C 0.446 176.804 176.300 0.097 0.000 1.142 283 D CA 0.298 54.330 54.000 0.053 0.000 0.884 283 D CB 0.952 41.780 40.800 0.046 0.000 1.199 283 D HN 0.799 nan 8.370 nan 0.000 0.438 284 N N 2.967 121.721 118.700 0.089 0.000 2.094 284 N HA -0.237 4.498 4.740 -0.007 0.000 0.191 284 N C 1.730 177.340 175.510 0.166 0.000 1.023 284 N CA 2.577 55.708 53.050 0.135 0.000 0.857 284 N CB -0.442 38.100 38.487 0.092 0.000 1.013 284 N HN 0.513 nan 8.380 nan 0.000 0.426 285 A N 0.354 123.242 122.820 0.113 0.000 1.908 285 A HA -0.182 4.133 4.320 -0.007 0.000 0.218 285 A C 2.223 179.875 177.584 0.112 0.000 1.181 285 A CA 1.809 53.905 52.037 0.098 0.000 0.627 285 A CB -0.768 18.273 19.000 0.068 0.000 0.818 285 A HN 0.481 nan 8.150 nan 0.000 0.445 286 K N -1.922 118.551 120.400 0.122 0.000 2.097 286 K HA -0.191 4.124 4.320 -0.007 0.000 0.206 286 K C 1.929 178.645 176.600 0.194 0.000 1.049 286 K CA 1.674 58.041 56.287 0.134 0.000 0.933 286 K CB -0.358 32.208 32.500 0.110 0.000 0.717 286 K HN 0.560 nan 8.250 nan 0.000 0.442 287 Y N 1.448 121.821 120.300 0.122 0.000 2.200 287 Y HA -0.213 4.332 4.550 -0.007 0.000 0.290 287 Y C 2.190 178.240 175.900 0.250 0.000 1.137 287 Y CA 1.484 59.695 58.100 0.184 0.000 1.163 287 Y CB -0.073 38.456 38.460 0.115 0.000 0.988 287 Y HN 0.118 nan 8.280 nan 0.000 0.518 288 Q N 0.297 120.140 119.800 0.072 0.000 2.084 288 Q HA -0.165 4.171 4.340 -0.007 0.000 0.202 288 Q C 2.567 178.538 176.000 -0.049 0.000 0.978 288 Q CA 1.569 57.360 55.803 -0.021 0.000 0.844 288 Q CB -0.929 27.854 28.738 0.075 0.000 0.898 288 Q HN 0.624 nan 8.270 nan 0.000 0.426 289 A N -0.142 122.693 122.820 0.026 0.000 1.902 289 A HA -0.178 4.137 4.320 -0.007 0.000 0.217 289 A C 1.882 179.484 177.584 0.029 0.000 1.181 289 A CA 1.321 53.376 52.037 0.030 0.000 0.623 289 A CB -1.045 17.993 19.000 0.064 0.000 0.818 289 A HN 0.556 nan 8.150 nan 0.000 0.443 290 W N 0.554 121.795 121.300 -0.098 0.000 2.358 290 W HA -0.211 4.445 4.660 -0.007 0.000 0.303 290 W C 2.312 178.765 176.519 -0.109 0.000 1.208 290 W CA 1.975 59.270 57.345 -0.083 0.000 1.274 290 W CB -0.347 29.062 29.460 -0.086 0.000 1.138 290 W HN 0.482 nan 8.180 nan 0.000 0.515 291 Q N -0.002 119.546 119.800 -0.420 0.000 2.124 291 Q HA -0.201 4.135 4.340 -0.007 0.000 0.202 291 Q C 2.223 177.987 176.000 -0.394 0.000 0.977 291 Q CA 2.284 57.705 55.803 -0.638 0.000 0.850 291 Q CB -0.422 28.014 28.738 -0.504 0.000 0.901 291 Q HN 0.225 nan 8.270 nan 0.000 0.429 292 S N -0.169 115.385 115.700 -0.243 0.000 2.356 292 S HA -0.129 4.337 4.470 -0.007 0.000 0.223 292 S C 1.762 176.267 174.600 -0.159 0.000 1.032 292 S CA 1.114 59.227 58.200 -0.145 0.000 1.005 292 S CB -0.605 62.545 63.200 -0.084 0.000 0.867 292 S HN 0.698 nan 8.310 nan 0.000 0.449 293 G N 0.284 108.961 108.800 -0.204 0.000 2.422 293 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.218 293 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.218 293 G C 1.246 176.010 174.900 -0.226 0.000 1.146 293 G CA 0.559 45.552 45.100 -0.179 0.000 0.769 293 G HN 0.497 nan 8.290 nan 0.000 0.547 294 F N 1.451 121.055 119.950 -0.577 0.000 2.102 294 F HA 0.041 4.564 4.527 -0.007 0.000 0.298 294 F C 2.734 178.385 175.800 -0.249 0.000 1.105 294 F CA 1.778 59.472 58.000 -0.510 0.000 1.239 294 F CB -0.030 38.388 39.000 -0.970 0.000 0.991 294 F HN 0.028 nan 8.300 nan 0.000 0.474 295 K N 0.302 120.665 120.400 -0.061 0.000 2.063 295 K HA -0.185 4.130 4.320 -0.007 0.000 0.208 295 K C 2.287 178.840 176.600 -0.079 0.000 1.048 295 K CA 1.354 57.622 56.287 -0.032 0.000 0.928 295 K CB -0.641 31.851 32.500 -0.014 0.000 0.713 295 K HN 0.358 nan 8.250 nan 0.000 0.442 296 A N 1.282 124.043 122.820 -0.098 0.000 1.917 296 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 296 A C 2.065 179.588 177.584 -0.100 0.000 1.182 296 A CA 1.534 53.522 52.037 -0.082 0.000 0.633 296 A CB -0.370 18.584 19.000 -0.077 0.000 0.819 296 A HN 0.221 nan 8.150 nan 0.000 0.448 297 Q N -0.774 118.924 119.800 -0.171 0.000 2.123 297 Q HA -0.127 4.209 4.340 -0.007 0.000 0.199 297 Q C 1.965 177.850 176.000 -0.192 0.000 0.966 297 Q CA 1.415 57.099 55.803 -0.199 0.000 0.845 297 Q CB -0.403 28.170 28.738 -0.275 0.000 0.907 297 Q HN 0.907 nan 8.270 nan 0.000 0.439 298 E N 0.798 120.888 120.200 -0.182 0.000 2.077 298 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 298 E C 1.520 178.169 176.600 0.082 0.000 0.989 298 E CA 0.828 57.250 56.400 0.037 0.000 0.800 298 E CB 0.297 30.066 29.700 0.115 0.000 0.746 298 E HN 0.180 nan 8.360 nan 0.000 0.452 299 E N 0.693 120.905 120.200 0.021 0.000 2.118 299 E HA -0.174 4.171 4.350 -0.007 0.000 0.195 299 E C 1.832 178.438 176.600 0.009 0.000 0.992 299 E CA 0.705 57.119 56.400 0.023 0.000 0.804 299 E CB -0.315 29.384 29.700 -0.001 0.000 0.741 299 E HN 0.301 nan 8.360 nan 0.000 0.458 300 N N 0.399 119.088 118.700 -0.018 0.000 2.084 300 N HA -0.099 4.637 4.740 -0.007 0.000 0.190 300 N C 1.934 177.445 175.510 0.002 0.000 1.030 300 N CA 1.060 54.099 53.050 -0.020 0.000 0.849 300 N CB -0.313 38.150 38.487 -0.039 0.000 1.012 300 N HN 0.211 nan 8.380 nan 0.000 0.423 301 M N 0.713 120.319 119.600 0.010 0.000 2.117 301 M HA -0.128 4.348 4.480 -0.007 0.000 0.262 301 M C 2.133 178.518 176.300 0.142 0.000 1.065 301 M CA 1.299 56.656 55.300 0.096 0.000 1.114 301 M CB -0.154 32.433 32.600 -0.021 0.000 1.361 301 M HN 0.052 nan 8.290 nan 0.000 0.408 302 K N -0.328 120.155 120.400 0.138 0.000 2.063 302 K HA -0.159 4.157 4.320 -0.007 0.000 0.208 302 K C 1.763 178.307 176.600 -0.093 0.000 1.048 302 K CA 1.852 58.115 56.287 -0.041 0.000 0.928 302 K CB -0.045 32.482 32.500 0.045 0.000 0.713 302 K HN 0.259 nan 8.250 nan 0.000 0.442 303 T N 0.139 114.667 114.554 -0.042 0.000 2.777 303 T HA -0.108 4.238 4.350 -0.007 0.000 0.266 303 T C 1.732 176.386 174.700 -0.076 0.000 1.040 303 T CA 1.795 63.864 62.100 -0.051 0.000 1.141 303 T CB -0.352 68.499 68.868 -0.029 0.000 0.868 303 T HN 0.352 nan 8.240 nan 0.000 0.444 304 T N 2.531 117.041 114.554 -0.073 0.000 2.652 304 T HA -0.091 4.254 4.350 -0.007 0.000 0.267 304 T C 1.896 176.442 174.700 -0.256 0.000 1.039 304 T CA 1.147 63.172 62.100 -0.124 0.000 1.153 304 T CB -0.533 68.295 68.868 -0.067 0.000 0.863 304 T HN 0.143 nan 8.240 nan 0.000 0.428 305 L N 1.168 122.219 121.223 -0.286 0.000 2.046 305 L HA -0.084 4.251 4.340 -0.007 0.000 0.208 305 L C 2.583 179.319 176.870 -0.223 0.000 1.077 305 L CA 1.879 56.509 54.840 -0.350 0.000 0.747 305 L CB -0.833 41.007 42.059 -0.366 0.000 0.896 305 L HN 0.273 nan 8.230 nan 0.000 0.432 306 Q N -1.158 118.538 119.800 -0.172 0.000 2.061 306 Q HA -0.236 4.099 4.340 -0.007 0.000 0.204 306 Q C 1.958 177.914 176.000 -0.074 0.000 0.984 306 Q CA 2.631 58.370 55.803 -0.107 0.000 0.846 306 Q CB -0.215 28.472 28.738 -0.086 0.000 0.902 306 Q HN 0.592 nan 8.270 nan 0.000 0.421 307 T N 1.717 116.227 114.554 -0.075 0.000 2.665 307 T HA -0.167 4.179 4.350 -0.007 0.000 0.268 307 T C 1.845 176.536 174.700 -0.015 0.000 1.035 307 T CA 1.537 63.613 62.100 -0.040 0.000 1.151 307 T CB -0.240 68.607 68.868 -0.036 0.000 0.862 307 T HN 0.262 nan 8.240 nan 0.000 0.438 308 L N 0.456 121.650 121.223 -0.048 0.000 2.056 308 L HA -0.088 4.247 4.340 -0.007 0.000 0.207 308 L C 2.924 179.847 176.870 0.088 0.000 1.078 308 L CA 1.199 56.056 54.840 0.029 0.000 0.749 308 L CB -1.012 40.983 42.059 -0.108 0.000 0.901 308 L HN 0.283 nan 8.230 nan 0.000 0.433 309 T N -1.010 113.559 114.554 0.025 0.000 2.777 309 T HA -0.192 4.153 4.350 -0.007 0.000 0.266 309 T C 1.910 176.665 174.700 0.092 0.000 1.040 309 T CA 1.135 63.284 62.100 0.081 0.000 1.141 309 T CB -0.126 68.753 68.868 0.017 0.000 0.868 309 T HN 0.358 nan 8.240 nan 0.000 0.444 310 Q N 0.703 120.512 119.800 0.015 0.000 2.084 310 Q HA -0.069 4.267 4.340 -0.007 0.000 0.202 310 Q C 2.397 178.343 176.000 -0.091 0.000 0.978 310 Q CA 1.214 57.001 55.803 -0.027 0.000 0.844 310 Q CB -0.120 28.599 28.738 -0.032 0.000 0.898 310 Q HN 0.460 nan 8.270 nan 0.000 0.426 311 K N -0.119 120.229 120.400 -0.088 0.000 2.057 311 K HA -0.193 4.122 4.320 -0.007 0.000 0.206 311 K C 1.999 178.189 176.600 -0.683 0.000 1.050 311 K CA 1.315 57.452 56.287 -0.251 0.000 0.935 311 K CB -0.268 32.219 32.500 -0.023 0.000 0.715 311 K HN 0.220 nan 8.250 nan 0.000 0.439 312 Y N 1.865 121.849 120.300 -0.526 0.000 2.081 312 Y HA -0.294 4.252 4.550 -0.007 0.000 0.280 312 Y C 2.209 177.928 175.900 -0.302 0.000 1.163 312 Y CA 1.851 59.678 58.100 -0.455 0.000 1.135 312 Y CB -0.570 37.850 38.460 -0.066 0.000 0.970 312 Y HN -0.085 nan 8.280 nan 0.000 0.498 313 S N 0.945 116.299 115.700 -0.577 0.000 2.374 313 S HA -0.229 4.237 4.470 -0.007 0.000 0.227 313 S C 1.689 176.025 174.600 -0.439 0.000 1.037 313 S CA 1.513 59.387 58.200 -0.544 0.000 1.024 313 S CB -0.479 62.626 63.200 -0.157 0.000 0.861 313 S HN 0.584 nan 8.310 nan 0.000 0.456 314 N N 1.647 120.144 118.700 -0.340 0.000 2.244 314 N HA 0.057 4.793 4.740 -0.007 0.000 0.183 314 N C 1.769 177.156 175.510 -0.205 0.000 1.016 314 N CA 1.126 54.042 53.050 -0.224 0.000 0.866 314 N CB -0.611 37.784 38.487 -0.153 0.000 0.980 314 N HN 0.420 nan 8.380 nan 0.000 0.430 315 A N 1.028 123.626 122.820 -0.369 0.000 1.902 315 A HA -0.157 4.158 4.320 -0.007 0.000 0.217 315 A C 2.185 179.690 177.584 -0.133 0.000 1.181 315 A CA 1.686 53.599 52.037 -0.207 0.000 0.623 315 A CB -0.767 17.882 19.000 -0.586 0.000 0.818 315 A HN 0.315 nan 8.150 nan 0.000 0.443 316 N N -0.241 118.231 118.700 -0.381 0.000 2.120 316 N HA -0.133 4.603 4.740 -0.007 0.000 0.188 316 N C 1.957 177.432 175.510 -0.059 0.000 1.024 316 N CA 1.731 54.631 53.050 -0.250 0.000 0.852 316 N CB -0.270 37.912 38.487 -0.509 0.000 1.003 316 N HN 0.351 nan 8.380 nan 0.000 0.424 317 S N -0.643 114.991 115.700 -0.109 0.000 2.382 317 S HA -0.080 4.385 4.470 -0.007 0.000 0.228 317 S C 1.798 176.406 174.600 0.014 0.000 1.027 317 S CA 0.826 59.004 58.200 -0.036 0.000 0.991 317 S CB -0.492 62.669 63.200 -0.066 0.000 0.823 317 S HN 0.367 nan 8.310 nan 0.000 0.469 318 L N 0.719 121.962 121.223 0.033 0.000 2.012 318 L HA -0.033 4.303 4.340 -0.007 0.000 0.210 318 L C 2.027 178.948 176.870 0.086 0.000 1.073 318 L CA 2.154 57.026 54.840 0.054 0.000 0.748 318 L CB -1.248 40.876 42.059 0.109 0.000 0.891 318 L HN 0.528 nan 8.230 nan 0.000 0.431 319 Y N 0.031 120.358 120.300 0.045 0.000 2.181 319 Y HA -0.284 4.263 4.550 -0.006 0.000 0.288 319 Y C 2.385 178.321 175.900 0.061 0.000 1.146 319 Y CA 2.110 60.255 58.100 0.075 0.000 1.164 319 Y CB -0.220 38.300 38.460 0.100 0.000 0.982 319 Y HN 0.447 nan 8.280 nan 0.000 0.515 320 D N -0.434 120.083 120.400 0.196 0.000 2.178 320 D HA -0.221 4.415 4.640 -0.007 0.000 0.202 320 D C 2.053 178.373 176.300 0.033 0.000 0.974 320 D CA 1.334 55.409 54.000 0.125 0.000 0.841 320 D CB -0.504 40.360 40.800 0.107 0.000 0.953 320 D HN 0.434 nan 8.370 nan 0.000 0.478 321 N N -0.013 118.686 118.700 -0.002 0.000 2.104 321 N HA -0.157 4.579 4.740 -0.007 0.000 0.190 321 N C 1.957 177.419 175.510 -0.080 0.000 1.024 321 N CA 0.841 53.867 53.050 -0.041 0.000 0.853 321 N CB -0.120 38.329 38.487 -0.063 0.000 1.008 321 N HN 0.281 nan 8.380 nan 0.000 0.424 322 L N 0.623 121.766 121.223 -0.133 0.000 2.056 322 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 322 L C 2.540 179.417 176.870 0.011 0.000 1.078 322 L CA 0.648 55.382 54.840 -0.177 0.000 0.749 322 L CB -0.422 41.486 42.059 -0.251 0.000 0.901 322 L HN 0.007 nan 8.230 nan 0.000 0.433 323 V N 0.107 119.996 119.914 -0.041 0.000 2.392 323 V HA -0.302 3.814 4.120 -0.007 0.000 0.249 323 V C 2.476 178.614 176.094 0.073 0.000 1.059 323 V CA 1.754 64.073 62.300 0.031 0.000 1.051 323 V CB -0.556 31.301 31.823 0.057 0.000 0.658 323 V HN 0.433 nan 8.190 nan 0.000 0.455 324 K N -0.376 120.057 120.400 0.055 0.000 2.097 324 K HA -0.119 4.197 4.320 -0.007 0.000 0.206 324 K C 2.068 178.707 176.600 0.066 0.000 1.049 324 K CA 1.301 57.625 56.287 0.063 0.000 0.933 324 K CB -0.368 32.156 32.500 0.040 0.000 0.717 324 K HN 0.348 nan 8.250 nan 0.000 0.442 325 V N 2.106 122.055 119.914 0.058 0.000 2.343 325 V HA -0.252 3.864 4.120 -0.007 0.000 0.247 325 V C 2.236 178.427 176.094 0.163 0.000 1.051 325 V CA 1.607 63.958 62.300 0.086 0.000 1.036 325 V CB -0.476 31.374 31.823 0.045 0.000 0.654 325 V HN 0.269 nan 8.190 nan 0.000 0.451 326 L N -0.293 121.058 121.223 0.213 0.000 1.989 326 L HA -0.186 4.150 4.340 -0.007 0.000 0.211 326 L C 2.649 179.597 176.870 0.130 0.000 1.071 326 L CA 1.922 56.889 54.840 0.212 0.000 0.749 326 L CB -0.802 41.361 42.059 0.173 0.000 0.890 326 L HN 0.281 nan 8.230 nan 0.000 0.431 327 S N -0.920 114.822 115.700 0.071 0.000 2.382 327 S HA -0.196 4.270 4.470 -0.007 0.000 0.228 327 S C 2.223 176.860 174.600 0.062 0.000 1.027 327 S CA 1.606 59.817 58.200 0.019 0.000 0.991 327 S CB -0.167 63.063 63.200 0.050 0.000 0.823 327 S HN 0.392 nan 8.310 nan 0.000 0.469 328 S N 0.663 116.411 115.700 0.080 0.000 2.368 328 S HA -0.106 4.360 4.470 -0.007 0.000 0.224 328 S C 1.982 176.627 174.600 0.074 0.000 1.029 328 S CA 1.705 59.947 58.200 0.070 0.000 0.988 328 S CB -0.661 62.573 63.200 0.057 0.000 0.838 328 S HN 0.574 nan 8.310 nan 0.000 0.462 329 T N 2.459 117.072 114.554 0.099 0.000 2.684 329 T HA -0.018 4.327 4.350 -0.007 0.000 0.267 329 T C 1.708 176.490 174.700 0.137 0.000 1.036 329 T CA 1.677 63.849 62.100 0.118 0.000 1.148 329 T CB -0.396 68.566 68.868 0.156 0.000 0.863 329 T HN 0.394 nan 8.240 nan 0.000 0.436 330 I N 0.854 121.509 120.570 0.141 0.000 2.252 330 I HA -0.163 4.003 4.170 -0.007 0.000 0.245 330 I C 2.788 178.936 176.117 0.052 0.000 1.102 330 I CA 0.954 62.308 61.300 0.089 0.000 1.385 330 I CB -0.378 37.633 38.000 0.017 0.000 1.064 330 I HN 0.234 nan 8.210 nan 0.000 0.414 331 S N -0.154 115.576 115.700 0.050 0.000 2.368 331 S HA -0.235 4.231 4.470 -0.007 0.000 0.225 331 S C 2.287 176.911 174.600 0.040 0.000 1.030 331 S CA 2.054 60.283 58.200 0.047 0.000 0.999 331 S CB -0.317 62.919 63.200 0.060 0.000 0.844 331 S HN 0.465 nan 8.310 nan 0.000 0.459 332 S N 0.358 116.084 115.700 0.044 0.000 2.368 332 S HA -0.070 4.396 4.470 -0.007 0.000 0.225 332 S C 2.098 176.713 174.600 0.025 0.000 1.030 332 S CA 1.877 60.096 58.200 0.031 0.000 0.999 332 S CB -0.757 62.462 63.200 0.031 0.000 0.844 332 S HN 0.620 nan 8.310 nan 0.000 0.459 333 S N 1.340 117.065 115.700 0.042 0.000 2.383 333 S HA -0.041 4.424 4.470 -0.007 0.000 0.229 333 S C 1.667 176.275 174.600 0.012 0.000 1.030 333 S CA 1.091 59.313 58.200 0.037 0.000 1.002 333 S CB -0.486 62.759 63.200 0.077 0.000 0.829 333 S HN 0.367 nan 8.310 nan 0.000 0.467 334 L N 1.935 123.168 121.223 0.016 0.000 2.056 334 L HA -0.030 4.306 4.340 -0.007 0.000 0.207 334 L C 2.158 179.024 176.870 -0.007 0.000 1.078 334 L CA 1.658 56.501 54.840 0.006 0.000 0.749 334 L CB -0.993 41.075 42.059 0.016 0.000 0.901 334 L HN 0.313 nan 8.230 nan 0.000 0.433 335 E N -1.534 118.665 120.200 -0.003 0.000 2.077 335 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 335 E C 1.937 178.508 176.600 -0.049 0.000 0.989 335 E CA 1.729 58.121 56.400 -0.013 0.000 0.800 335 E CB -0.178 29.521 29.700 -0.002 0.000 0.746 335 E HN 0.462 nan 8.360 nan 0.000 0.452 336 T N 0.945 115.468 114.554 -0.051 0.000 2.720 336 T HA -0.197 4.148 4.350 -0.007 0.000 0.268 336 T C 1.979 176.588 174.700 -0.152 0.000 1.037 336 T CA 1.374 63.422 62.100 -0.087 0.000 1.144 336 T CB -0.245 68.587 68.868 -0.059 0.000 0.864 336 T HN 0.266 nan 8.240 nan 0.000 0.444 337 A N 1.177 123.925 122.820 -0.120 0.000 2.015 337 A HA -0.049 4.267 4.320 -0.007 0.000 0.219 337 A C 2.112 179.561 177.584 -0.225 0.000 1.163 337 A CA 1.280 53.227 52.037 -0.150 0.000 0.646 337 A CB -0.277 18.683 19.000 -0.067 0.000 0.806 337 A HN 0.471 nan 8.150 nan 0.000 0.448 338 K N 0.304 120.605 120.400 -0.166 0.000 2.367 338 K HA 0.073 4.389 4.320 -0.007 0.000 0.194 338 K C 0.296 176.792 176.600 -0.173 0.000 1.027 338 K CA 0.484 56.712 56.287 -0.098 0.000 1.075 338 K CB 0.319 32.829 32.500 0.017 0.000 0.845 338 K HN 0.524 nan 8.250 nan 0.000 0.529 339 S N 0.353 115.857 115.700 -0.328 0.000 2.508 339 S HA 0.499 4.965 4.470 -0.007 0.000 0.284 339 S C -0.502 173.813 174.600 -0.474 0.000 1.192 339 S CA -0.798 57.275 58.200 -0.212 0.000 1.070 339 S CB 0.450 63.585 63.200 -0.108 0.000 1.004 339 S HN 0.005 nan 8.310 nan 0.000 0.493 340 F N 1.999 121.949 119.950 0.000 0.000 2.499 340 F HA 0.437 4.961 4.527 -0.005 0.000 0.333 340 F C -0.332 175.467 175.800 -0.000 0.000 1.138 340 F CA -1.022 56.978 58.000 -0.001 0.000 0.945 340 F CB 1.549 40.548 39.000 -0.001 0.000 1.181 340 F HN 0.489 nan 8.300 nan 0.000 0.435 341 L N 5.092 126.382 121.223 0.111 0.000 2.361 341 L HA 0.272 4.607 4.340 -0.007 0.000 0.278 341 L C 0.339 177.259 176.870 0.082 0.000 1.113 341 L CA 0.090 54.973 54.840 0.071 0.000 0.849 341 L CB 0.472 42.549 42.059 0.031 0.000 1.155 341 L HN 0.763 nan 8.230 nan 0.000 0.452 342 Q N 0.000 119.840 119.800 0.066 0.000 2.315 342 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 342 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 342 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 342 Q HN 0.000 nan 8.270 nan 0.000 0.481