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 3elp_1_A DATA FIRST_RESID 9 DATA SEQUENCE QGFLPHFQHF ATQAIHVGQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGNPTR NCLEKAVAAL DGAKYCLAFA SGLAATVTIT HLLKAGDQII DATA SEQUENCE CMDDVYGGTN RYFRQVASEF GLKISFVDCS KIKLLEAAIT PETKLVWIET DATA SEQUENCE PTNPTQKVID IEGCAHIVHK HGDIILVVDN TFMSPYFQRP LALGADISMY DATA SEQUENCE SATKYMNGHS DVVMGLVSVN CESLHNRLRF LQNSLGAVPS PIDCYLCNRG DATA SEQUENCE LKTLHVRMEK HFKNGMAVAQ FLESNPWVEK VIYPGLPSHP QHELVKRQCT DATA SEQUENCE GCTGMVTFYI KGTLQHAEIF LKNLKLFTLA ESLGGFESLA ELPAIMXXXX DATA SEQUENCE XXXXXXXXLG ISDTLIRLSV GLEDEEDLLE DLDQALKAAH P 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.050 176.000 0.084 0.000 1.003 9 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 9 Q CB 0.000 28.793 28.738 0.091 0.000 1.108 10 G N 0.446 109.229 108.800 -0.028 0.000 3.710 10 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.250 10 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.250 10 G C 0.280 175.005 174.900 -0.291 0.000 1.046 10 G CA 1.773 46.757 45.100 -0.193 0.000 0.713 10 G HN 0.308 nan 8.290 nan 0.000 0.749 11 F N 0.051 119.922 119.950 -0.131 0.000 2.435 11 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 11 F C 1.285 176.946 175.800 -0.232 0.000 1.220 11 F CA -1.166 56.710 58.000 -0.206 0.000 1.241 11 F CB 0.280 39.124 39.000 -0.260 0.000 1.234 11 F HN -0.109 nan 8.300 nan 0.000 0.569 12 L N 3.398 124.586 121.223 -0.059 0.000 2.514 12 L HA 0.072 4.412 4.340 -0.000 0.000 0.280 12 L C -1.898 174.806 176.870 -0.276 0.000 1.223 12 L CA -1.688 53.056 54.840 -0.159 0.000 0.864 12 L CB -0.360 41.593 42.059 -0.177 0.000 1.118 12 L HN 0.305 nan 8.230 nan 0.000 0.494 13 P HA -0.010 nan 4.420 nan 0.000 0.268 13 P C -0.604 176.445 177.300 -0.419 0.000 1.204 13 P CA -0.085 62.866 63.100 -0.249 0.000 0.768 13 P CB 0.271 31.899 31.700 -0.121 0.000 0.842 14 H N 1.662 120.524 119.070 -0.348 0.000 3.092 14 H HA -0.027 4.529 4.556 -0.000 0.000 0.332 14 H C 0.310 175.370 175.328 -0.446 0.000 1.029 14 H CA 0.414 56.130 56.048 -0.552 0.000 1.376 14 H CB -0.353 29.191 29.762 -0.363 0.000 1.329 14 H HN 0.293 nan 8.280 nan 0.000 0.598 15 F N 1.645 121.585 119.950 -0.016 0.000 2.602 15 F HA -0.039 4.488 4.527 -0.000 0.000 0.385 15 F C 1.146 177.015 175.800 0.115 0.000 1.063 15 F CA 0.037 58.065 58.000 0.046 0.000 1.233 15 F CB -0.066 38.971 39.000 0.061 0.000 1.067 15 F HN 0.470 nan 8.300 nan 0.000 0.564 16 Q N 2.178 122.141 119.800 0.271 0.000 2.395 16 Q HA -0.000 4.339 4.340 -0.000 0.000 0.271 16 Q C 0.300 176.489 176.000 0.314 0.000 1.026 16 Q CA 0.368 56.268 55.803 0.161 0.000 0.900 16 Q CB 0.136 28.969 28.738 0.158 0.000 1.266 16 Q HN 0.792 nan 8.270 nan 0.000 0.430 17 H N -0.865 118.285 119.070 0.134 0.000 3.580 17 H HA -0.293 4.263 4.556 -0.000 0.000 0.224 17 H C 0.541 175.944 175.328 0.125 0.000 1.047 17 H CA 1.129 57.240 56.048 0.104 0.000 1.204 17 H CB -1.886 27.916 29.762 0.067 0.000 1.193 17 H HN 0.726 nan 8.280 nan 0.000 0.319 18 F N 1.271 121.312 119.950 0.152 0.000 2.032 18 F HA -0.323 4.203 4.527 -0.000 0.000 0.297 18 F C 2.579 178.402 175.800 0.037 0.000 1.125 18 F CA 2.714 60.790 58.000 0.127 0.000 1.202 18 F CB -0.709 38.421 39.000 0.216 0.000 0.958 18 F HN 0.308 nan 8.300 nan 0.000 0.491 19 A N -0.869 122.049 122.820 0.162 0.000 1.908 19 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 19 A C 2.157 179.666 177.584 -0.125 0.000 1.181 19 A CA 2.406 54.319 52.037 -0.207 0.000 0.627 19 A CB -1.466 17.138 19.000 -0.660 0.000 0.818 19 A HN 0.505 nan 8.150 nan 0.000 0.445 20 T N 0.259 114.808 114.554 -0.009 0.000 2.708 20 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 20 T C 2.085 176.835 174.700 0.084 0.000 1.037 20 T CA 1.836 63.997 62.100 0.101 0.000 1.146 20 T CB -0.329 68.642 68.868 0.173 0.000 0.865 20 T HN 0.669 nan 8.240 nan 0.000 0.435 21 Q N 0.851 120.665 119.800 0.024 0.000 2.050 21 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 21 Q C 2.746 178.674 176.000 -0.121 0.000 0.980 21 Q CA 1.359 57.140 55.803 -0.037 0.000 0.840 21 Q CB -0.385 28.301 28.738 -0.086 0.000 0.898 21 Q HN 0.541 nan 8.270 nan 0.000 0.424 22 A N 0.732 123.419 122.820 -0.221 0.000 2.024 22 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 22 A C 1.959 179.453 177.584 -0.149 0.000 1.164 22 A CA 1.252 53.151 52.037 -0.230 0.000 0.643 22 A CB -0.459 18.383 19.000 -0.263 0.000 0.806 22 A HN 0.328 nan 8.150 nan 0.000 0.451 23 I N -2.605 117.861 120.570 -0.174 0.000 2.810 23 I HA -0.012 4.158 4.170 -0.000 0.000 0.262 23 I C 2.256 178.166 176.117 -0.346 0.000 1.131 23 I CA 0.569 61.703 61.300 -0.277 0.000 1.453 23 I CB -0.319 37.443 38.000 -0.396 0.000 1.161 23 I HN 0.319 nan 8.210 nan 0.000 0.444 24 H N 0.464 119.520 119.070 -0.024 0.000 2.451 24 H HA 0.214 4.770 4.556 -0.000 0.000 0.294 24 H C 0.813 176.128 175.328 -0.022 0.000 1.028 24 H CA 0.360 56.399 56.048 -0.016 0.000 1.349 24 H CB 0.010 29.767 29.762 -0.009 0.000 1.444 24 H HN -0.019 nan 8.280 nan 0.000 0.538 25 V N 1.846 121.798 119.914 0.065 0.000 2.539 25 V HA 0.040 4.160 4.120 -0.000 0.000 0.300 25 V C 1.448 177.546 176.094 0.007 0.000 1.019 25 V CA 1.389 63.700 62.300 0.019 0.000 1.160 25 V CB 0.068 31.876 31.823 -0.025 0.000 0.901 25 V HN 0.849 nan 8.190 nan 0.000 0.481 26 G N 3.384 112.194 108.800 0.017 0.000 2.155 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 26 G C 0.162 175.078 174.900 0.027 0.000 0.983 26 G CA 0.271 45.381 45.100 0.017 0.000 0.676 26 G HN 0.630 nan 8.290 nan 0.000 0.528 65 N N 0.066 118.753 118.700 -0.022 0.000 6.375 65 N HA -0.132 4.608 4.740 -0.000 0.000 0.405 65 N C -2.088 173.420 175.510 -0.003 0.000 1.046 65 N CA 0.605 53.648 53.050 -0.012 0.000 1.948 65 N CB -0.741 37.739 38.487 -0.011 0.000 0.724 65 N HN 0.229 nan 8.380 nan 0.000 0.508 66 P HA -0.355 nan 4.420 nan 0.000 0.223 66 P C 0.955 178.268 177.300 0.021 0.000 1.073 66 P CA 3.434 66.541 63.100 0.011 0.000 1.008 66 P CB -0.294 31.412 31.700 0.011 0.000 0.760 67 T N -1.247 113.324 114.554 0.028 0.000 2.624 67 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 67 T C 1.817 176.536 174.700 0.032 0.000 1.041 67 T CA 1.923 64.054 62.100 0.051 0.000 1.159 67 T CB -0.692 68.213 68.868 0.062 0.000 0.863 67 T HN 0.198 nan 8.240 nan 0.000 0.434 68 R N 1.059 121.564 120.500 0.010 0.000 2.081 68 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 68 R C 2.313 178.608 176.300 -0.008 0.000 1.131 68 R CA 1.558 57.653 56.100 -0.010 0.000 0.960 68 R CB -0.240 30.039 30.300 -0.035 0.000 0.856 68 R HN 0.334 nan 8.270 nan 0.000 0.436 69 N N 0.126 118.824 118.700 -0.003 0.000 2.069 69 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 69 N C 1.789 177.304 175.510 0.009 0.000 1.031 69 N CA 1.652 54.705 53.050 0.004 0.000 0.852 69 N CB -0.724 37.768 38.487 0.008 0.000 1.018 69 N HN 0.250 nan 8.380 nan 0.000 0.423 70 C N 0.134 119.441 119.300 0.012 0.000 2.429 70 C HA 0.010 4.469 4.460 -0.000 0.000 0.277 70 C C 2.669 177.661 174.990 0.002 0.000 1.262 70 C CA 0.025 59.050 59.018 0.012 0.000 1.733 70 C CB -1.215 26.540 27.740 0.024 0.000 2.010 70 C HN 0.440 nan 8.230 nan 0.000 0.483 71 L N 1.504 122.728 121.223 0.002 0.000 2.012 71 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 71 L C 2.423 179.291 176.870 -0.004 0.000 1.073 71 L CA 1.997 56.833 54.840 -0.007 0.000 0.748 71 L CB -0.844 41.213 42.059 -0.004 0.000 0.891 71 L HN 0.398 nan 8.230 nan 0.000 0.431 72 E N -0.589 119.611 120.200 0.001 0.000 2.047 72 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 72 E C 2.154 178.760 176.600 0.009 0.000 0.987 72 E CA 1.295 57.702 56.400 0.011 0.000 0.799 72 E CB -0.170 29.538 29.700 0.013 0.000 0.752 72 E HN 0.485 nan 8.360 nan 0.000 0.449 73 K N 0.709 121.112 120.400 0.006 0.000 2.001 73 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 73 K C 2.292 178.878 176.600 -0.023 0.000 1.050 73 K CA 1.429 57.715 56.287 -0.001 0.000 0.934 73 K CB -0.292 32.208 32.500 0.000 0.000 0.718 73 K HN 0.073 nan 8.250 nan 0.000 0.443 74 A N 0.931 123.732 122.820 -0.032 0.000 1.902 74 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 74 A C 2.381 179.917 177.584 -0.081 0.000 1.181 74 A CA 1.638 53.637 52.037 -0.063 0.000 0.623 74 A CB -0.645 18.315 19.000 -0.065 0.000 0.818 74 A HN 0.112 nan 8.150 nan 0.000 0.443 75 V N -0.173 119.715 119.914 -0.044 0.000 2.427 75 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 75 V C 3.023 179.097 176.094 -0.034 0.000 1.051 75 V CA 1.685 63.968 62.300 -0.029 0.000 1.048 75 V CB -1.310 30.532 31.823 0.032 0.000 0.666 75 V HN 0.619 nan 8.190 nan 0.000 0.456 76 A N 0.427 123.232 122.820 -0.025 0.000 1.892 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 76 A C 2.470 180.013 177.584 -0.069 0.000 1.188 76 A CA 2.463 54.480 52.037 -0.034 0.000 0.631 76 A CB -0.940 18.044 19.000 -0.026 0.000 0.822 76 A HN 0.581 nan 8.150 nan 0.000 0.447 77 A N -0.255 122.516 122.820 -0.082 0.000 1.883 77 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 77 A C 2.166 179.684 177.584 -0.111 0.000 1.186 77 A CA 1.627 53.606 52.037 -0.097 0.000 0.624 77 A CB -0.723 18.216 19.000 -0.100 0.000 0.822 77 A HN 0.505 nan 8.150 nan 0.000 0.444 78 L N -0.598 120.524 121.223 -0.168 0.000 2.131 78 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 78 L C 1.343 178.197 176.870 -0.026 0.000 1.092 78 L CA 1.220 55.942 54.840 -0.197 0.000 0.759 78 L CB -0.556 41.264 42.059 -0.398 0.000 0.903 78 L HN 0.297 nan 8.230 nan 0.000 0.435 79 D N -0.050 120.306 120.400 -0.073 0.000 2.340 79 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 79 D C 1.654 177.870 176.300 -0.141 0.000 1.039 79 D CA 0.939 54.876 54.000 -0.104 0.000 0.866 79 D CB 0.425 41.188 40.800 -0.061 0.000 0.913 79 D HN 0.364 nan 8.370 nan 0.000 0.523 80 G N 0.736 109.464 108.800 -0.120 0.000 2.166 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 80 G C 0.569 175.404 174.900 -0.108 0.000 0.986 80 G CA 0.514 45.547 45.100 -0.111 0.000 0.683 80 G HN 0.607 nan 8.290 nan 0.000 0.527 81 A N -0.698 122.059 122.820 -0.105 0.000 2.286 81 A HA 0.786 5.106 4.320 -0.000 0.000 0.286 81 A C 1.191 178.671 177.584 -0.173 0.000 1.097 81 A CA 0.769 52.736 52.037 -0.116 0.000 0.821 81 A CB 0.760 19.719 19.000 -0.069 0.000 1.076 81 A HN 0.379 nan 8.150 nan 0.000 0.490 82 K N -0.450 119.773 120.400 -0.295 0.000 2.243 82 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 82 K C -0.740 175.526 176.600 -0.556 0.000 1.051 82 K CA 0.945 56.922 56.287 -0.517 0.000 0.970 82 K CB -0.014 31.997 32.500 -0.816 0.000 0.755 82 K HN 0.733 nan 8.250 nan 0.000 0.465 83 Y N -1.729 118.480 120.300 -0.152 0.000 2.605 83 Y HA 0.460 5.010 4.550 -0.000 0.000 0.343 83 Y C -0.723 175.125 175.900 -0.088 0.000 1.036 83 Y CA -1.602 56.359 58.100 -0.231 0.000 1.065 83 Y CB 2.011 40.136 38.460 -0.558 0.000 1.288 83 Y HN -0.158 nan 8.280 nan 0.000 0.481 84 C N 2.273 121.655 119.300 0.138 0.000 3.082 84 C HA 0.803 5.263 4.460 -0.000 0.000 0.324 84 C C -1.824 173.246 174.990 0.133 0.000 1.210 84 C CA -0.788 58.308 59.018 0.129 0.000 1.366 84 C CB 0.715 28.500 27.740 0.077 0.000 1.756 84 C HN 0.781 nan 8.230 nan 0.000 0.485 85 L N 4.231 125.534 121.223 0.134 0.000 2.409 85 L HA 0.741 5.080 4.340 -0.000 0.000 0.272 85 L C 0.131 176.940 176.870 -0.100 0.000 0.980 85 L CA -0.293 54.554 54.840 0.011 0.000 0.826 85 L CB 1.684 43.819 42.059 0.126 0.000 1.268 85 L HN 0.825 nan 8.230 nan 0.000 0.407 86 A N 3.058 125.698 122.820 -0.301 0.000 2.305 86 A HA 0.888 5.208 4.320 -0.000 0.000 0.322 86 A C -1.107 176.143 177.584 -0.557 0.000 1.187 86 A CA -0.165 51.726 52.037 -0.243 0.000 0.825 86 A CB 0.406 19.332 19.000 -0.124 0.000 1.164 86 A HN 0.499 nan 8.150 nan 0.000 0.498 87 F N 0.481 120.440 119.950 0.015 0.000 2.611 87 F HA 0.564 5.091 4.527 -0.000 0.000 0.324 87 F C 1.405 177.200 175.800 -0.009 0.000 1.061 87 F CA -0.039 57.964 58.000 0.005 0.000 0.954 87 F CB 1.919 40.925 39.000 0.011 0.000 1.301 87 F HN 0.632 nan 8.300 nan 0.000 0.482 88 A N 0.586 123.513 122.820 0.178 0.000 1.986 88 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 88 A C 0.689 178.307 177.584 0.057 0.000 1.171 88 A CA 1.965 54.052 52.037 0.084 0.000 0.640 88 A CB -0.681 18.362 19.000 0.072 0.000 0.811 88 A HN 0.772 nan 8.150 nan 0.000 0.451 89 S N -5.045 110.698 115.700 0.072 0.000 2.588 89 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 89 S C 0.882 175.481 174.600 -0.002 0.000 1.157 89 S CA 0.073 58.278 58.200 0.008 0.000 0.824 89 S CB 0.930 64.117 63.200 -0.022 0.000 1.126 89 S HN 0.794 nan 8.310 nan 0.000 0.464 90 G N 0.389 109.157 108.800 -0.053 0.000 2.422 90 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.218 90 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.218 90 G C 1.122 175.961 174.900 -0.101 0.000 1.146 90 G CA 1.029 46.093 45.100 -0.059 0.000 0.769 90 G HN 0.701 nan 8.290 nan 0.000 0.547 91 L N 1.176 122.304 121.223 -0.158 0.000 2.017 91 L HA 0.139 4.479 4.340 -0.000 0.000 0.208 91 L C 3.121 179.874 176.870 -0.195 0.000 1.073 91 L CA 2.123 56.822 54.840 -0.234 0.000 0.745 91 L CB -0.530 41.388 42.059 -0.236 0.000 0.894 91 L HN 0.223 nan 8.230 nan 0.000 0.432 92 A N -0.739 122.009 122.820 -0.120 0.000 1.972 92 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 92 A C 2.407 179.821 177.584 -0.282 0.000 1.169 92 A CA 1.672 53.641 52.037 -0.113 0.000 0.635 92 A CB -1.026 17.983 19.000 0.015 0.000 0.810 92 A HN 0.570 nan 8.150 nan 0.000 0.446 93 A N -0.693 121.970 122.820 -0.261 0.000 1.858 93 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 93 A C 2.322 179.716 177.584 -0.318 0.000 1.190 93 A CA 2.300 54.063 52.037 -0.457 0.000 0.617 93 A CB -1.423 17.533 19.000 -0.073 0.000 0.827 93 A HN 0.429 nan 8.150 nan 0.000 0.443 94 T N 0.045 114.504 114.554 -0.158 0.000 2.635 94 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 94 T C 1.882 176.420 174.700 -0.270 0.000 1.040 94 T CA 1.824 63.812 62.100 -0.185 0.000 1.156 94 T CB -0.735 67.825 68.868 -0.513 0.000 0.863 94 T HN 0.151 nan 8.240 nan 0.000 0.430 95 V N 1.693 121.409 119.914 -0.330 0.000 2.231 95 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 95 V C 2.830 178.580 176.094 -0.574 0.000 1.054 95 V CA 2.381 64.435 62.300 -0.411 0.000 1.015 95 V CB -1.423 30.212 31.823 -0.313 0.000 0.638 95 V HN 0.546 nan 8.190 nan 0.000 0.444 96 T N 0.444 114.729 114.554 -0.448 0.000 2.737 96 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 96 T C 1.845 176.435 174.700 -0.182 0.000 1.040 96 T CA 1.667 63.583 62.100 -0.307 0.000 1.142 96 T CB -0.286 68.262 68.868 -0.532 0.000 0.861 96 T HN 0.200 nan 8.240 nan 0.000 0.456 97 I N 2.194 122.674 120.570 -0.150 0.000 2.142 97 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 97 I C 3.045 179.186 176.117 0.040 0.000 1.078 97 I CA 2.101 63.422 61.300 0.036 0.000 1.343 97 I CB -1.885 36.269 38.000 0.257 0.000 1.046 97 I HN 0.443 nan 8.210 nan 0.000 0.405 98 T N -1.846 112.690 114.554 -0.030 0.000 2.881 98 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 98 T C 1.792 176.461 174.700 -0.052 0.000 1.068 98 T CA 1.188 63.272 62.100 -0.027 0.000 1.131 98 T CB -0.688 68.147 68.868 -0.055 0.000 0.871 98 T HN 0.282 nan 8.240 nan 0.000 0.479 99 H N 0.483 119.473 119.070 -0.133 0.000 2.543 99 H HA 0.130 4.686 4.556 -0.000 0.000 0.286 99 H C 1.876 177.164 175.328 -0.067 0.000 1.037 99 H CA 0.378 56.318 56.048 -0.179 0.000 1.250 99 H CB -0.317 29.323 29.762 -0.202 0.000 1.373 99 H HN 0.273 nan 8.280 nan 0.000 0.580 100 L N 0.158 121.437 121.223 0.093 0.000 2.093 100 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 100 L C 1.075 177.982 176.870 0.061 0.000 1.085 100 L CA 0.972 55.859 54.840 0.078 0.000 0.755 100 L CB -0.510 41.597 42.059 0.080 0.000 0.904 100 L HN 0.082 nan 8.230 nan 0.000 0.435 101 L N -0.183 121.076 121.223 0.060 0.000 2.456 101 L HA 0.193 4.533 4.340 -0.000 0.000 0.257 101 L C 0.438 177.338 176.870 0.050 0.000 1.162 101 L CA -0.423 54.449 54.840 0.053 0.000 0.808 101 L CB 0.362 42.457 42.059 0.060 0.000 1.136 101 L HN 0.109 nan 8.230 nan 0.000 0.466 102 K N 0.831 121.257 120.400 0.044 0.000 2.166 102 K HA 0.728 5.048 4.320 -0.000 0.000 0.245 102 K C -0.584 176.047 176.600 0.051 0.000 0.967 102 K CA -0.920 55.392 56.287 0.042 0.000 0.863 102 K CB 1.369 33.887 32.500 0.029 0.000 1.107 102 K HN 0.523 nan 8.250 nan 0.000 0.436 103 A N 0.691 123.545 122.820 0.057 0.000 2.584 103 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 103 A C 1.272 178.882 177.584 0.044 0.000 1.043 103 A CA 1.109 53.183 52.037 0.062 0.000 0.756 103 A CB -1.224 17.812 19.000 0.060 0.000 0.963 103 A HN 1.149 nan 8.150 nan 0.000 0.511 104 G N 2.317 111.142 108.800 0.041 0.000 2.397 104 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 104 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 104 G C 0.056 174.970 174.900 0.023 0.000 1.077 104 G CA 0.309 45.425 45.100 0.027 0.000 0.649 104 G HN 0.904 nan 8.290 nan 0.000 0.511 105 D N 1.518 121.935 120.400 0.028 0.000 2.478 105 D HA 0.424 5.063 4.640 -0.000 0.000 0.234 105 D C 0.580 176.891 176.300 0.018 0.000 1.154 105 D CA 0.760 54.775 54.000 0.024 0.000 0.874 105 D CB 0.505 41.325 40.800 0.033 0.000 1.198 105 D HN 0.571 nan 8.370 nan 0.000 0.455 106 Q N 1.206 121.010 119.800 0.008 0.000 2.282 106 Q HA 0.502 4.841 4.340 -0.000 0.000 0.260 106 Q C -1.440 174.558 176.000 -0.004 0.000 0.964 106 Q CA -0.980 54.818 55.803 -0.010 0.000 0.880 106 Q CB 1.368 30.092 28.738 -0.022 0.000 1.286 106 Q HN 0.496 nan 8.270 nan 0.000 0.445 107 I N 4.517 125.072 120.570 -0.024 0.000 2.406 107 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 107 I C -1.533 174.541 176.117 -0.072 0.000 0.999 107 I CA -0.668 60.627 61.300 -0.008 0.000 1.124 107 I CB 1.276 39.296 38.000 0.033 0.000 1.289 107 I HN 0.634 nan 8.210 nan 0.000 0.441 108 I N 7.398 127.952 120.570 -0.026 0.000 2.321 108 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 108 I C -0.579 175.545 176.117 0.011 0.000 0.998 108 I CA -0.414 60.862 61.300 -0.040 0.000 1.227 108 I CB 0.971 38.970 38.000 -0.001 0.000 1.368 108 I HN 0.509 nan 8.210 nan 0.000 0.466 109 C N 6.456 125.756 119.300 -0.000 0.000 2.454 109 C HA 0.490 4.950 4.460 -0.000 0.000 0.336 109 C C 0.549 175.630 174.990 0.152 0.000 1.189 109 C CA -0.761 58.295 59.018 0.062 0.000 1.877 109 C CB 1.572 29.280 27.740 -0.054 0.000 2.348 109 C HN 0.660 nan 8.230 nan 0.000 0.508 110 M N 2.427 122.111 119.600 0.139 0.000 2.252 110 M HA 0.088 4.567 4.480 -0.000 0.000 0.333 110 M C -0.080 176.284 176.300 0.106 0.000 1.111 110 M CA 0.313 55.691 55.300 0.130 0.000 1.140 110 M CB -0.127 32.564 32.600 0.153 0.000 1.538 110 M HN 0.764 nan 8.290 nan 0.000 0.448 111 D N 2.407 122.856 120.400 0.081 0.000 2.339 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 111 D C -0.895 175.387 176.300 -0.029 0.000 1.183 111 D CA -0.071 53.935 54.000 0.010 0.000 0.859 111 D CB 0.318 41.136 40.800 0.030 0.000 1.067 111 D HN 0.353 nan 8.370 nan 0.000 0.484 112 D N 4.135 124.485 120.400 -0.082 0.000 2.558 112 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 112 D C 1.227 177.477 176.300 -0.083 0.000 1.143 112 D CA -0.324 53.662 54.000 -0.024 0.000 1.010 112 D CB 0.399 41.221 40.800 0.036 0.000 1.068 112 D HN 0.221 nan 8.370 nan 0.000 0.511 113 V N 4.468 124.312 119.914 -0.117 0.000 2.214 113 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 113 V C 1.217 177.171 176.094 -0.234 0.000 1.045 113 V CA 1.665 63.814 62.300 -0.251 0.000 0.993 113 V CB -0.617 30.951 31.823 -0.424 0.000 0.633 113 V HN 0.578 nan 8.190 nan 0.000 0.449 114 Y N 1.150 121.452 120.300 0.003 0.000 2.457 114 Y HA 0.316 4.866 4.550 -0.000 0.000 0.292 114 Y C 1.875 177.778 175.900 0.006 0.000 1.125 114 Y CA 0.162 58.263 58.100 0.003 0.000 1.254 114 Y CB -0.756 37.705 38.460 0.002 0.000 1.012 114 Y HN 0.475 nan 8.280 nan 0.000 0.555 115 G N -0.293 108.592 108.800 0.141 0.000 2.583 115 G HA2 0.251 4.210 3.960 -0.000 0.000 0.275 115 G HA3 0.251 4.210 3.960 -0.000 0.000 0.275 115 G C 1.197 176.160 174.900 0.105 0.000 1.342 115 G CA 0.080 45.249 45.100 0.114 0.000 1.030 115 G HN 0.335 nan 8.290 nan 0.000 0.520 116 G N -1.329 107.552 108.800 0.134 0.000 2.447 116 G HA2 0.137 4.097 3.960 -0.000 0.000 0.211 116 G HA3 0.137 4.097 3.960 -0.000 0.000 0.211 116 G C 1.339 176.360 174.900 0.200 0.000 1.184 116 G CA 1.452 46.645 45.100 0.155 0.000 0.813 116 G HN 1.054 nan 8.290 nan 0.000 0.540 117 T N -1.050 113.660 114.554 0.261 0.000 2.576 117 T HA 0.023 4.373 4.350 -0.000 0.000 0.351 117 T C 1.245 176.060 174.700 0.191 0.000 1.066 117 T CA 1.421 63.738 62.100 0.362 0.000 1.046 117 T CB 0.476 69.549 68.868 0.341 0.000 0.999 117 T HN 0.411 nan 8.240 nan 0.000 0.544 118 N N -0.303 118.542 118.700 0.241 0.000 2.683 118 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 118 N C 1.492 177.009 175.510 0.011 0.000 1.509 118 N CA 1.599 54.569 53.050 -0.133 0.000 2.533 118 N CB -1.238 36.958 38.487 -0.484 0.000 0.965 118 N HN 0.880 nan 8.380 nan 0.000 0.576 119 R N 0.245 120.722 120.500 -0.039 0.000 2.081 119 R HA -0.023 4.316 4.340 -0.000 0.000 0.235 119 R C 0.738 176.948 176.300 -0.150 0.000 1.131 119 R CA 1.040 57.051 56.100 -0.148 0.000 0.960 119 R CB -0.627 29.479 30.300 -0.323 0.000 0.856 119 R HN 0.268 nan 8.270 nan 0.000 0.436 120 Y N -0.194 120.108 120.300 0.002 0.000 2.260 120 Y HA 0.146 4.696 4.550 -0.000 0.000 0.339 120 Y C 0.924 176.851 175.900 0.045 0.000 1.317 120 Y CA -0.335 57.701 58.100 -0.107 0.000 1.514 120 Y CB 0.137 38.410 38.460 -0.312 0.000 1.382 120 Y HN -0.108 nan 8.280 nan 0.000 0.581 121 F N -2.074 117.952 119.950 0.127 0.000 2.542 121 F HA -0.417 4.110 4.527 -0.000 0.000 0.713 121 F C 2.091 177.971 175.800 0.132 0.000 0.486 121 F CA 1.592 59.648 58.000 0.094 0.000 0.763 121 F CB -1.263 37.855 39.000 0.196 0.000 1.628 121 F HN 0.463 nan 8.300 nan 0.000 0.270 122 R N 0.499 121.262 120.500 0.438 0.000 2.081 122 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 122 R C 1.971 178.339 176.300 0.114 0.000 1.131 122 R CA 2.307 58.574 56.100 0.279 0.000 0.960 122 R CB -0.279 30.197 30.300 0.293 0.000 0.856 122 R HN 0.643 nan 8.270 nan 0.000 0.436 123 Q N -0.860 118.974 119.800 0.056 0.000 2.123 123 Q HA -0.078 4.261 4.340 -0.000 0.000 0.199 123 Q C 2.037 178.012 176.000 -0.042 0.000 0.966 123 Q CA 1.334 57.121 55.803 -0.025 0.000 0.845 123 Q CB 0.220 28.914 28.738 -0.073 0.000 0.907 123 Q HN 0.199 nan 8.270 nan 0.000 0.439 124 V N 0.910 120.837 119.914 0.023 0.000 2.667 124 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 124 V C 2.131 178.315 176.094 0.151 0.000 1.065 124 V CA 1.610 63.959 62.300 0.082 0.000 1.083 124 V CB -0.684 31.206 31.823 0.112 0.000 0.692 124 V HN 0.358 nan 8.190 nan 0.000 0.468 125 A N -0.500 122.391 122.820 0.119 0.000 1.872 125 A HA -0.175 4.144 4.320 -0.000 0.000 0.214 125 A C 2.504 180.120 177.584 0.054 0.000 1.187 125 A CA 1.888 53.989 52.037 0.107 0.000 0.614 125 A CB -0.830 18.212 19.000 0.070 0.000 0.826 125 A HN 0.466 nan 8.150 nan 0.000 0.442 126 S N 0.044 115.747 115.700 0.005 0.000 2.414 126 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 126 S C 1.174 175.730 174.600 -0.073 0.000 1.041 126 S CA 1.549 59.731 58.200 -0.031 0.000 1.114 126 S CB -0.587 62.583 63.200 -0.049 0.000 1.064 126 S HN 0.705 nan 8.310 nan 0.000 0.420 127 E N -0.722 119.358 120.200 -0.199 0.000 2.425 127 E HA 0.049 4.399 4.350 -0.000 0.000 0.258 127 E C 0.057 176.492 176.600 -0.274 0.000 1.151 127 E CA 0.367 56.540 56.400 -0.378 0.000 0.958 127 E CB -0.062 29.195 29.700 -0.737 0.000 0.968 127 E HN 0.574 nan 8.360 nan 0.000 0.451 128 F N 0.112 120.092 119.950 0.049 0.000 2.666 128 F HA -0.275 4.251 4.527 -0.000 0.000 0.458 128 F C 1.065 176.895 175.800 0.049 0.000 0.561 128 F CA 0.324 58.364 58.000 0.067 0.000 1.129 128 F CB -1.785 37.273 39.000 0.096 0.000 1.751 128 F HN 0.835 nan 8.300 nan 0.000 0.275 129 G N 1.923 110.820 108.800 0.162 0.000 2.374 129 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.289 129 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.289 129 G C -0.632 174.327 174.900 0.099 0.000 1.004 129 G CA 0.460 45.621 45.100 0.100 0.000 1.292 129 G HN 0.490 nan 8.290 nan 0.000 0.502 130 L N -0.637 120.640 121.223 0.091 0.000 2.350 130 L HA 0.726 5.066 4.340 -0.000 0.000 0.260 130 L C 0.151 177.038 176.870 0.027 0.000 1.015 130 L CA -1.459 53.423 54.840 0.069 0.000 0.821 130 L CB 2.247 44.364 42.059 0.097 0.000 1.370 130 L HN 0.199 nan 8.230 nan 0.000 0.416 131 K N 1.747 122.148 120.400 0.003 0.000 2.240 131 K HA 0.535 4.855 4.320 -0.000 0.000 0.271 131 K C -1.185 175.365 176.600 -0.082 0.000 1.018 131 K CA -0.258 56.008 56.287 -0.035 0.000 0.874 131 K CB 1.140 33.621 32.500 -0.031 0.000 1.098 131 K HN 0.394 nan 8.250 nan 0.000 0.458 132 I N 2.787 123.265 120.570 -0.152 0.000 2.412 132 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 132 I C -1.191 174.653 176.117 -0.456 0.000 0.987 132 I CA 0.203 61.309 61.300 -0.323 0.000 1.180 132 I CB 1.925 39.683 38.000 -0.403 0.000 1.340 132 I HN 0.599 nan 8.210 nan 0.000 0.455 133 S N 6.866 122.258 115.700 -0.513 0.000 2.733 133 S HA 0.575 5.045 4.470 -0.000 0.000 0.294 133 S C -1.326 173.031 174.600 -0.405 0.000 1.149 133 S CA -0.475 57.487 58.200 -0.396 0.000 1.034 133 S CB 0.137 63.233 63.200 -0.173 0.000 1.015 133 S HN 0.281 nan 8.310 nan 0.000 0.486 134 F N 3.892 123.825 119.950 -0.028 0.000 2.411 134 F HA 0.567 5.093 4.527 -0.000 0.000 0.355 134 F C 0.232 176.019 175.800 -0.021 0.000 1.117 134 F CA -0.737 57.240 58.000 -0.038 0.000 1.139 134 F CB 1.353 40.331 39.000 -0.037 0.000 1.120 134 F HN 0.211 nan 8.300 nan 0.000 0.493 135 V N 2.811 122.820 119.914 0.159 0.000 2.638 135 V HA 0.191 4.311 4.120 -0.000 0.000 0.306 135 V C -0.600 175.545 176.094 0.085 0.000 1.052 135 V CA -1.068 61.288 62.300 0.093 0.000 0.885 135 V CB 2.048 33.905 31.823 0.056 0.000 0.999 135 V HN 0.569 nan 8.190 nan 0.000 0.424 136 D N 3.228 123.666 120.400 0.064 0.000 2.346 136 D HA 0.039 4.679 4.640 -0.000 0.000 0.267 136 D C 0.771 177.103 176.300 0.054 0.000 1.320 136 D CA -0.037 53.995 54.000 0.055 0.000 0.951 136 D CB 0.751 41.574 40.800 0.038 0.000 1.079 136 D HN 0.629 nan 8.370 nan 0.000 0.509 137 C N 2.829 122.167 119.300 0.063 0.000 2.509 137 C HA 0.049 4.509 4.460 -0.000 0.000 0.301 137 C C 2.449 177.472 174.990 0.055 0.000 1.317 137 C CA -0.170 58.883 59.018 0.059 0.000 1.667 137 C CB -1.837 25.942 27.740 0.065 0.000 1.717 137 C HN 0.665 nan 8.230 nan 0.000 0.595 138 S N 0.967 116.700 115.700 0.055 0.000 2.447 138 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 138 S C 0.736 175.361 174.600 0.042 0.000 1.006 138 S CA 1.139 59.371 58.200 0.053 0.000 0.957 138 S CB -0.116 63.115 63.200 0.053 0.000 0.773 138 S HN 0.534 nan 8.310 nan 0.000 0.507 139 K N 1.761 122.185 120.400 0.039 0.000 2.414 139 K HA 0.304 4.623 4.320 -0.000 0.000 0.251 139 K C 0.331 176.951 176.600 0.033 0.000 1.037 139 K CA -0.441 55.865 56.287 0.032 0.000 0.980 139 K CB 0.730 33.246 32.500 0.028 0.000 1.280 139 K HN 0.125 nan 8.250 nan 0.000 0.451 140 I N 2.002 122.592 120.570 0.034 0.000 2.229 140 I HA -0.372 3.798 4.170 -0.000 0.000 0.250 140 I C 1.958 178.096 176.117 0.034 0.000 1.096 140 I CA 1.712 63.034 61.300 0.036 0.000 1.358 140 I CB -0.320 37.702 38.000 0.037 0.000 1.047 140 I HN 0.501 nan 8.210 nan 0.000 0.422 141 K N -0.063 120.354 120.400 0.028 0.000 2.063 141 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 141 K C 2.146 178.759 176.600 0.022 0.000 1.048 141 K CA 1.306 57.607 56.287 0.023 0.000 0.928 141 K CB -0.373 32.138 32.500 0.019 0.000 0.713 141 K HN 0.274 nan 8.250 nan 0.000 0.442 142 L N 0.559 121.796 121.223 0.024 0.000 2.079 142 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 142 L C 2.315 179.200 176.870 0.025 0.000 1.081 142 L CA 0.620 55.474 54.840 0.023 0.000 0.752 142 L CB -0.266 41.809 42.059 0.027 0.000 0.896 142 L HN 0.197 nan 8.230 nan 0.000 0.433 143 L N -0.556 120.686 121.223 0.031 0.000 2.056 143 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 143 L C 2.442 179.329 176.870 0.028 0.000 1.078 143 L CA 1.661 56.522 54.840 0.034 0.000 0.749 143 L CB -0.546 41.539 42.059 0.044 0.000 0.901 143 L HN 0.190 nan 8.230 nan 0.000 0.433 144 E N -0.221 119.996 120.200 0.027 0.000 2.097 144 E HA -0.297 4.052 4.350 -0.000 0.000 0.196 144 E C 2.006 178.609 176.600 0.005 0.000 1.000 144 E CA 1.447 57.859 56.400 0.019 0.000 0.804 144 E CB -0.230 29.481 29.700 0.018 0.000 0.740 144 E HN 0.667 nan 8.360 nan 0.000 0.454 145 A N 1.606 124.430 122.820 0.005 0.000 1.824 145 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 145 A C 2.475 180.057 177.584 -0.003 0.000 1.209 145 A CA 1.957 53.993 52.037 -0.001 0.000 0.614 145 A CB -1.032 17.970 19.000 0.003 0.000 0.852 145 A HN 0.300 nan 8.150 nan 0.000 0.447 146 A N -0.438 122.384 122.820 0.003 0.000 2.104 146 A HA -0.088 4.232 4.320 -0.000 0.000 0.223 146 A C 0.998 178.579 177.584 -0.005 0.000 1.164 146 A CA 1.057 53.093 52.037 -0.001 0.000 0.659 146 A CB -0.942 18.060 19.000 0.003 0.000 0.808 146 A HN 0.441 nan 8.150 nan 0.000 0.465 147 I N 2.015 122.584 120.570 -0.001 0.000 2.872 147 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 147 I C 0.292 176.404 176.117 -0.009 0.000 1.197 147 I CA 0.929 62.228 61.300 -0.001 0.000 1.390 147 I CB -1.277 36.726 38.000 0.004 0.000 1.400 147 I HN 0.051 nan 8.210 nan 0.000 0.544 148 T N 9.064 123.614 114.554 -0.007 0.000 2.925 148 T HA 0.290 4.640 4.350 -0.000 0.000 0.285 148 T C -1.520 173.179 174.700 -0.002 0.000 1.021 148 T CA -1.168 60.927 62.100 -0.009 0.000 1.042 148 T CB 1.760 70.621 68.868 -0.011 0.000 1.037 148 T HN 0.317 nan 8.240 nan 0.000 0.481 149 P HA -0.020 nan 4.420 nan 0.000 0.226 149 P C 0.679 177.985 177.300 0.010 0.000 1.146 149 P CA 0.827 63.932 63.100 0.008 0.000 0.773 149 P CB 0.243 31.947 31.700 0.007 0.000 0.772 150 E N -2.313 117.890 120.200 0.005 0.000 2.415 150 E HA 0.039 4.389 4.350 -0.000 0.000 0.197 150 E C 0.305 176.910 176.600 0.008 0.000 1.007 150 E CA 0.322 56.726 56.400 0.007 0.000 0.890 150 E CB -0.735 28.966 29.700 0.003 0.000 0.891 150 E HN 0.043 nan 8.360 nan 0.000 0.496 151 T N 1.457 116.014 114.554 0.006 0.000 2.758 151 T HA 0.026 4.376 4.350 -0.000 0.000 0.281 151 T C 0.754 175.463 174.700 0.015 0.000 0.963 151 T CA 0.535 62.640 62.100 0.009 0.000 1.201 151 T CB 0.291 69.164 68.868 0.008 0.000 0.906 151 T HN -0.106 nan 8.240 nan 0.000 0.528 152 K N 1.933 122.345 120.400 0.021 0.000 2.402 152 K HA 0.437 4.757 4.320 -0.000 0.000 0.204 152 K C -0.627 175.993 176.600 0.034 0.000 1.056 152 K CA -0.171 56.129 56.287 0.022 0.000 1.069 152 K CB 0.565 33.080 32.500 0.026 0.000 0.888 152 K HN 0.425 nan 8.250 nan 0.000 0.546 153 L N -0.374 120.879 121.223 0.049 0.000 2.513 153 L HA 0.502 4.842 4.340 -0.000 0.000 0.261 153 L C -1.879 175.046 176.870 0.092 0.000 0.945 153 L CA -0.750 54.139 54.840 0.082 0.000 0.848 153 L CB 2.190 44.329 42.059 0.133 0.000 1.334 153 L HN -0.238 nan 8.230 nan 0.000 0.407 154 V N 3.923 123.897 119.914 0.099 0.000 2.443 154 V HA 0.390 4.510 4.120 -0.000 0.000 0.293 154 V C -1.176 175.001 176.094 0.140 0.000 1.021 154 V CA -0.433 61.928 62.300 0.103 0.000 0.848 154 V CB 1.777 33.642 31.823 0.070 0.000 0.998 154 V HN 0.766 nan 8.190 nan 0.000 0.424 155 W N 7.060 128.354 121.300 -0.010 0.000 2.349 155 W HA 0.686 5.346 4.660 -0.000 0.000 0.309 155 W C -1.342 175.176 176.519 -0.001 0.000 1.083 155 W CA -0.698 56.647 57.345 0.001 0.000 1.224 155 W CB 1.350 30.782 29.460 -0.047 0.000 1.256 155 W HN 0.388 nan 8.180 nan 0.000 0.461 156 I N 4.812 125.367 120.570 -0.026 0.000 2.689 156 I HA 0.232 4.402 4.170 -0.000 0.000 0.299 156 I C -0.919 175.259 176.117 0.101 0.000 1.059 156 I CA -0.953 60.398 61.300 0.085 0.000 1.055 156 I CB 2.720 40.739 38.000 0.032 0.000 1.243 156 I HN 0.281 nan 8.210 nan 0.000 0.425 157 E N 2.484 122.819 120.200 0.225 0.000 2.224 157 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 157 E C -0.857 175.909 176.600 0.275 0.000 0.878 157 E CA -0.577 56.001 56.400 0.296 0.000 0.759 157 E CB 2.426 32.404 29.700 0.463 0.000 1.164 157 E HN 0.462 nan 8.360 nan 0.000 0.414 158 T N 2.574 117.290 114.554 0.270 0.000 3.105 158 T HA 0.465 4.814 4.350 -0.000 0.000 0.321 158 T C -2.783 172.050 174.700 0.222 0.000 1.135 158 T CA -2.091 60.135 62.100 0.210 0.000 1.053 158 T CB 1.036 69.980 68.868 0.125 0.000 1.133 158 T HN 0.086 nan 8.240 nan 0.000 0.463 159 P HA 0.245 nan 4.420 nan 0.000 0.272 159 P C -0.069 177.280 177.300 0.082 0.000 1.254 159 P CA -0.217 62.943 63.100 0.099 0.000 0.795 159 P CB 0.295 32.011 31.700 0.026 0.000 1.022 160 T N -2.009 112.562 114.554 0.030 0.000 2.881 160 T HA 0.415 4.764 4.350 -0.000 0.000 0.278 160 T C -0.179 174.401 174.700 -0.199 0.000 0.982 160 T CA -0.622 61.471 62.100 -0.011 0.000 0.989 160 T CB 0.470 69.377 68.868 0.066 0.000 1.058 160 T HN 0.279 nan 8.240 nan 0.000 0.529 161 N N 1.390 119.956 118.700 -0.224 0.000 2.354 161 N HA 0.467 5.207 4.740 -0.000 0.000 0.287 161 N C -2.209 173.275 175.510 -0.044 0.000 1.016 161 N CA -2.365 50.529 53.050 -0.261 0.000 0.871 161 N CB 2.061 40.274 38.487 -0.456 0.000 1.299 161 N HN 0.409 nan 8.380 nan 0.000 0.482 162 P HA 0.195 nan 4.420 nan 0.000 0.274 162 P C 0.203 177.486 177.300 -0.028 0.000 1.352 162 P CA 0.078 63.137 63.100 -0.069 0.000 0.947 162 P CB 0.558 32.211 31.700 -0.078 0.000 1.437 163 T N 0.380 114.953 114.554 0.033 0.000 2.951 163 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 163 T C 0.767 175.536 174.700 0.116 0.000 1.073 163 T CA 0.659 62.811 62.100 0.086 0.000 1.134 163 T CB -0.590 68.373 68.868 0.158 0.000 0.884 163 T HN 0.279 nan 8.240 nan 0.000 0.479 164 Q N 0.441 120.286 119.800 0.075 0.000 2.470 164 Q HA -0.139 4.201 4.340 -0.000 0.000 0.294 164 Q C -0.637 175.473 176.000 0.184 0.000 1.356 164 Q CA 0.373 56.232 55.803 0.095 0.000 0.805 164 Q CB -1.338 27.467 28.738 0.112 0.000 1.157 164 Q HN 0.510 nan 8.270 nan 0.000 0.431 165 K N 0.976 121.465 120.400 0.149 0.000 2.312 165 K HA 0.346 4.666 4.320 -0.000 0.000 0.287 165 K C 0.145 176.834 176.600 0.148 0.000 1.062 165 K CA -0.311 56.072 56.287 0.160 0.000 0.934 165 K CB 1.175 33.744 32.500 0.114 0.000 1.027 165 K HN -0.015 nan 8.250 nan 0.000 0.478 166 V N 5.452 125.474 119.914 0.180 0.000 2.508 166 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 166 V C 0.285 176.435 176.094 0.094 0.000 1.041 166 V CA -0.470 61.903 62.300 0.121 0.000 1.016 166 V CB 0.456 32.344 31.823 0.108 0.000 0.984 166 V HN 0.521 nan 8.190 nan 0.000 0.478 167 I N 3.858 124.475 120.570 0.079 0.000 2.385 167 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 167 I C 0.582 176.724 176.117 0.041 0.000 0.988 167 I CA 0.020 61.358 61.300 0.063 0.000 1.265 167 I CB 1.159 39.201 38.000 0.069 0.000 1.388 167 I HN 0.568 nan 8.210 nan 0.000 0.480 168 D N 6.894 127.312 120.400 0.030 0.000 2.416 168 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 168 D C 1.292 177.589 176.300 -0.005 0.000 1.250 168 D CA 0.191 54.196 54.000 0.010 0.000 0.967 168 D CB 0.508 41.313 40.800 0.008 0.000 1.059 168 D HN 0.433 nan 8.370 nan 0.000 0.512 169 I N 2.318 122.880 120.570 -0.013 0.000 2.163 169 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 169 I C 2.229 178.302 176.117 -0.073 0.000 1.085 169 I CA 0.928 62.209 61.300 -0.031 0.000 1.347 169 I CB -0.118 37.863 38.000 -0.031 0.000 1.044 169 I HN 0.336 nan 8.210 nan 0.000 0.408 170 E N 1.500 121.640 120.200 -0.100 0.000 2.077 170 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 170 E C 2.176 178.652 176.600 -0.206 0.000 0.989 170 E CA 1.627 57.908 56.400 -0.197 0.000 0.800 170 E CB -0.523 29.069 29.700 -0.181 0.000 0.746 170 E HN 0.416 nan 8.360 nan 0.000 0.452 171 G N -0.178 108.571 108.800 -0.086 0.000 2.446 171 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 171 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 171 G C 1.842 176.748 174.900 0.011 0.000 1.168 171 G CA 1.089 46.178 45.100 -0.017 0.000 0.771 171 G HN 0.447 nan 8.290 nan 0.000 0.551 172 C N 0.973 120.276 119.300 0.005 0.000 2.435 172 C HA 0.262 4.722 4.460 -0.000 0.000 0.279 172 C C 3.484 178.508 174.990 0.057 0.000 1.321 172 C CA 0.467 59.508 59.018 0.037 0.000 1.752 172 C CB -0.981 26.779 27.740 0.033 0.000 1.959 172 C HN 0.571 nan 8.230 nan 0.000 0.500 173 A N 0.182 122.991 122.820 -0.019 0.000 1.877 173 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 173 A C 1.826 179.441 177.584 0.051 0.000 1.186 173 A CA 1.650 53.653 52.037 -0.057 0.000 0.620 173 A CB -1.051 17.785 19.000 -0.274 0.000 0.822 173 A HN 0.774 nan 8.150 nan 0.000 0.443 174 H N -0.988 118.077 119.070 -0.009 0.000 2.389 174 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 174 H C 1.983 177.362 175.328 0.084 0.000 1.081 174 H CA 0.915 56.978 56.048 0.025 0.000 1.345 174 H CB 0.026 29.794 29.762 0.008 0.000 1.393 174 H HN 0.344 nan 8.280 nan 0.000 0.520 175 I N 0.321 121.016 120.570 0.208 0.000 2.179 175 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 175 I C 2.379 178.592 176.117 0.160 0.000 1.088 175 I CA 0.964 62.354 61.300 0.150 0.000 1.357 175 I CB -0.847 37.215 38.000 0.104 0.000 1.051 175 I HN 0.140 nan 8.210 nan 0.000 0.409 176 V N 0.385 120.411 119.914 0.187 0.000 2.358 176 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 176 V C 2.414 178.609 176.094 0.168 0.000 1.047 176 V CA 1.748 64.152 62.300 0.173 0.000 1.035 176 V CB -0.965 30.970 31.823 0.187 0.000 0.658 176 V HN 0.380 nan 8.190 nan 0.000 0.452 177 H N -0.205 118.917 119.070 0.086 0.000 2.502 177 H HA -0.005 4.551 4.556 -0.000 0.000 0.283 177 H C 2.112 177.482 175.328 0.069 0.000 1.015 177 H CA 1.072 57.166 56.048 0.076 0.000 1.298 177 H CB -0.174 29.639 29.762 0.085 0.000 1.411 177 H HN 0.365 nan 8.280 nan 0.000 0.556 178 K N 0.140 120.663 120.400 0.207 0.000 2.059 178 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 178 K C -0.279 176.382 176.600 0.102 0.000 1.050 178 K CA 1.555 57.935 56.287 0.156 0.000 0.927 178 K CB 0.048 32.671 32.500 0.205 0.000 0.714 178 K HN 0.354 nan 8.250 nan 0.000 0.447 179 H N -1.965 117.126 119.070 0.036 0.000 2.637 179 H HA 0.404 4.960 4.556 -0.000 0.000 0.363 179 H C -0.151 175.177 175.328 0.000 0.000 1.131 179 H CA 0.275 56.332 56.048 0.016 0.000 1.183 179 H CB 2.057 31.827 29.762 0.014 0.000 1.637 179 H HN 0.512 nan 8.280 nan 0.000 0.531 180 G N 2.051 110.883 108.800 0.053 0.000 2.791 180 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 180 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 180 G C -0.337 174.556 174.900 -0.012 0.000 1.380 180 G CA 0.120 45.236 45.100 0.027 0.000 0.904 180 G HN 0.843 nan 8.290 nan 0.000 0.563 181 D N -0.388 120.002 120.400 -0.016 0.000 2.411 181 D HA 0.561 5.201 4.640 -0.000 0.000 0.225 181 D C 0.221 176.495 176.300 -0.044 0.000 1.156 181 D CA -0.342 53.636 54.000 -0.037 0.000 0.874 181 D CB 0.211 40.999 40.800 -0.019 0.000 1.034 181 D HN 0.713 nan 8.370 nan 0.000 0.502 182 I N 3.457 123.970 120.570 -0.094 0.000 2.769 182 I HA 0.442 4.611 4.170 -0.000 0.000 0.298 182 I C -1.266 174.771 176.117 -0.134 0.000 1.128 182 I CA -1.179 60.074 61.300 -0.080 0.000 1.031 182 I CB 1.734 39.705 38.000 -0.050 0.000 1.235 182 I HN 0.285 nan 8.210 nan 0.000 0.423 183 I N 6.682 127.221 120.570 -0.051 0.000 2.359 183 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 183 I C -0.889 175.236 176.117 0.013 0.000 0.987 183 I CA -0.751 60.534 61.300 -0.025 0.000 1.225 183 I CB 1.763 39.778 38.000 0.025 0.000 1.366 183 I HN 0.359 nan 8.210 nan 0.000 0.466 184 L N 8.293 129.543 121.223 0.044 0.000 2.287 184 L HA 0.572 4.911 4.340 -0.000 0.000 0.287 184 L C -0.793 176.058 176.870 -0.031 0.000 1.022 184 L CA -0.247 54.625 54.840 0.054 0.000 0.814 184 L CB 1.434 43.587 42.059 0.157 0.000 1.217 184 L HN 0.309 nan 8.230 nan 0.000 0.420 185 V N 5.864 125.693 119.914 -0.142 0.000 2.487 185 V HA 0.554 4.673 4.120 -0.000 0.000 0.298 185 V C -0.491 175.294 176.094 -0.515 0.000 1.028 185 V CA -0.683 61.395 62.300 -0.370 0.000 0.860 185 V CB 1.952 33.408 31.823 -0.611 0.000 0.991 185 V HN 0.509 nan 8.190 nan 0.000 0.427 186 V N 3.102 122.775 119.914 -0.400 0.000 2.459 186 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 186 V C -0.340 175.567 176.094 -0.311 0.000 1.029 186 V CA -0.549 61.569 62.300 -0.303 0.000 0.874 186 V CB 2.050 33.792 31.823 -0.135 0.000 0.985 186 V HN 0.906 nan 8.190 nan 0.000 0.438 187 D N 3.539 123.807 120.400 -0.220 0.000 2.468 187 D HA 0.120 4.759 4.640 -0.000 0.000 0.218 187 D C 0.819 177.119 176.300 -0.000 0.000 1.155 187 D CA -0.108 53.859 54.000 -0.055 0.000 0.924 187 D CB 0.416 41.316 40.800 0.166 0.000 1.029 187 D HN 0.462 nan 8.370 nan 0.000 0.515 188 N N 1.563 120.277 118.700 0.022 0.000 2.571 188 N HA -0.085 4.655 4.740 -0.000 0.000 0.189 188 N C 1.218 176.799 175.510 0.118 0.000 1.154 188 N CA 0.450 53.535 53.050 0.057 0.000 0.907 188 N CB 0.236 38.733 38.487 0.016 0.000 0.977 188 N HN 0.309 nan 8.380 nan 0.000 0.449 189 T N -0.340 114.277 114.554 0.106 0.000 2.649 189 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 189 T C 1.310 176.064 174.700 0.090 0.000 1.036 189 T CA 1.437 63.607 62.100 0.117 0.000 1.157 189 T CB -0.564 68.150 68.868 -0.257 0.000 0.861 189 T HN 0.362 nan 8.240 nan 0.000 0.445 190 F N -0.031 120.036 119.950 0.194 0.000 2.641 190 F HA 0.079 4.606 4.527 -0.000 0.000 0.298 190 F C 2.255 178.139 175.800 0.141 0.000 1.146 190 F CA 0.048 58.138 58.000 0.150 0.000 1.464 190 F CB -0.197 38.876 39.000 0.121 0.000 1.101 190 F HN 0.122 nan 8.300 nan 0.000 0.585 191 M N -1.058 118.708 119.600 0.276 0.000 2.532 191 M HA 0.154 4.634 4.480 -0.000 0.000 0.244 191 M C 0.551 176.964 176.300 0.189 0.000 1.390 191 M CA 0.791 56.232 55.300 0.236 0.000 1.132 191 M CB -0.038 32.669 32.600 0.179 0.000 1.466 191 M HN 0.065 nan 8.290 nan 0.000 0.550 192 S N 0.832 116.554 115.700 0.036 0.000 3.235 192 S HA -0.033 4.437 4.470 -0.000 0.000 0.853 192 S C -2.213 172.269 174.600 -0.196 0.000 1.080 192 S CA -0.083 57.965 58.200 -0.255 0.000 1.163 192 S CB -1.669 61.443 63.200 -0.146 0.000 0.812 192 S HN 0.243 nan 8.310 nan 0.000 0.260 193 P HA -0.139 nan 4.420 nan 0.000 0.224 193 P C 1.146 178.402 177.300 -0.074 0.000 1.142 193 P CA 1.743 64.779 63.100 -0.106 0.000 0.778 193 P CB -0.248 31.447 31.700 -0.009 0.000 0.764 194 Y N -0.592 119.494 120.300 -0.357 0.000 2.337 194 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 194 Y C 1.962 177.703 175.900 -0.266 0.000 1.123 194 Y CA 1.257 58.884 58.100 -0.787 0.000 1.201 194 Y CB -0.447 37.418 38.460 -0.991 0.000 1.011 194 Y HN -0.206 nan 8.280 nan 0.000 0.545 195 F N -0.697 119.242 119.950 -0.019 0.000 2.717 195 F HA 0.212 4.739 4.527 -0.000 0.000 0.295 195 F C 0.641 176.474 175.800 0.056 0.000 1.117 195 F CA -0.062 57.882 58.000 -0.093 0.000 1.361 195 F CB 0.584 39.505 39.000 -0.133 0.000 1.112 195 F HN -0.131 nan 8.300 nan 0.000 0.594 196 Q N 0.702 120.675 119.800 0.288 0.000 2.284 196 Q HA 0.339 4.679 4.340 -0.000 0.000 0.269 196 Q C -0.912 175.097 176.000 0.014 0.000 1.026 196 Q CA -0.763 55.164 55.803 0.206 0.000 0.831 196 Q CB 2.150 30.958 28.738 0.116 0.000 1.322 196 Q HN 0.091 nan 8.270 nan 0.000 0.419 197 R N 5.202 125.683 120.500 -0.033 0.000 2.564 197 R HA 0.325 4.665 4.340 -0.000 0.000 0.282 197 R C -2.208 174.025 176.300 -0.111 0.000 1.573 197 R CA -1.683 54.263 56.100 -0.256 0.000 1.588 197 R CB 0.723 30.616 30.300 -0.678 0.000 1.154 197 R HN 0.466 nan 8.270 nan 0.000 0.606 198 P HA -0.255 nan 4.420 nan 0.000 0.217 198 P C 1.047 178.305 177.300 -0.070 0.000 1.162 198 P CA 1.404 64.466 63.100 -0.063 0.000 0.901 198 P CB 0.191 31.852 31.700 -0.066 0.000 0.793 199 L N -1.425 119.751 121.223 -0.077 0.000 2.089 199 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 199 L C 2.370 179.200 176.870 -0.067 0.000 1.079 199 L CA 1.796 56.596 54.840 -0.067 0.000 0.758 199 L CB -1.103 40.914 42.059 -0.069 0.000 0.891 199 L HN 0.002 nan 8.230 nan 0.000 0.433 200 A N -0.554 122.224 122.820 -0.070 0.000 2.014 200 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 200 A C 1.912 179.469 177.584 -0.045 0.000 1.163 200 A CA 0.812 52.822 52.037 -0.045 0.000 0.652 200 A CB -0.361 18.629 19.000 -0.016 0.000 0.808 200 A HN 0.414 nan 8.150 nan 0.000 0.449 201 L N -0.948 120.241 121.223 -0.057 0.000 2.688 201 L HA 0.271 4.610 4.340 -0.000 0.000 0.234 201 L C 1.533 178.321 176.870 -0.136 0.000 1.192 201 L CA 0.461 55.253 54.840 -0.081 0.000 0.984 201 L CB -0.209 41.813 42.059 -0.061 0.000 1.232 201 L HN 0.551 nan 8.230 nan 0.000 0.465 202 G N -0.334 108.384 108.800 -0.137 0.000 2.213 202 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 202 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 202 G C 0.535 175.329 174.900 -0.176 0.000 0.991 202 G CA -0.064 44.910 45.100 -0.209 0.000 0.629 202 G HN 0.508 nan 8.290 nan 0.000 0.517 203 A N 0.265 123.031 122.820 -0.092 0.000 2.466 203 A HA 0.502 4.822 4.320 -0.000 0.000 0.238 203 A C 1.129 178.723 177.584 0.017 0.000 1.074 203 A CA 1.081 53.099 52.037 -0.031 0.000 0.774 203 A CB 0.260 19.227 19.000 -0.054 0.000 1.015 203 A HN 0.228 nan 8.150 nan 0.000 0.498 204 D N -0.171 120.269 120.400 0.066 0.000 2.355 204 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 204 D C -0.100 176.223 176.300 0.039 0.000 1.010 204 D CA 1.079 55.130 54.000 0.084 0.000 0.875 204 D CB 0.362 41.230 40.800 0.114 0.000 0.966 204 D HN 0.470 nan 8.370 nan 0.000 0.512 205 I N 0.305 120.870 120.570 -0.007 0.000 2.586 205 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 205 I C -0.875 175.194 176.117 -0.081 0.000 1.147 205 I CA -0.417 60.868 61.300 -0.024 0.000 1.047 205 I CB 2.603 40.585 38.000 -0.030 0.000 1.244 205 I HN -0.301 nan 8.210 nan 0.000 0.429 206 S N 7.561 123.234 115.700 -0.044 0.000 2.448 206 S HA 0.516 4.985 4.470 -0.000 0.000 0.320 206 S C -0.475 174.121 174.600 -0.006 0.000 1.071 206 S CA -0.560 57.608 58.200 -0.053 0.000 1.113 206 S CB 0.633 63.807 63.200 -0.043 0.000 0.972 206 S HN 0.510 nan 8.310 nan 0.000 0.465 207 M N 5.835 125.415 119.600 -0.032 0.000 2.180 207 M HA 0.387 4.867 4.480 -0.000 0.000 0.350 207 M C -1.961 174.432 176.300 0.155 0.000 1.125 207 M CA -0.615 54.719 55.300 0.057 0.000 1.031 207 M CB 1.182 33.793 32.600 0.018 0.000 1.623 207 M HN 0.813 nan 8.290 nan 0.000 0.451 208 Y N 3.379 123.697 120.300 0.029 0.000 2.328 208 Y HA 0.441 4.991 4.550 -0.000 0.000 0.333 208 Y C -0.855 175.064 175.900 0.032 0.000 0.958 208 Y CA -0.953 57.159 58.100 0.020 0.000 1.167 208 Y CB 1.353 39.833 38.460 0.033 0.000 1.151 208 Y HN 0.669 nan 8.280 nan 0.000 0.470 209 S N 5.907 121.423 115.700 -0.307 0.000 2.532 209 S HA 0.829 5.299 4.470 -0.000 0.000 0.318 209 S C -0.823 173.464 174.600 -0.521 0.000 1.083 209 S CA -0.366 57.631 58.200 -0.338 0.000 1.131 209 S CB -0.396 62.711 63.200 -0.155 0.000 0.973 209 S HN 0.891 nan 8.310 nan 0.000 0.468 210 A N 4.343 126.822 122.820 -0.567 0.000 2.274 210 A HA 0.691 5.011 4.320 -0.000 0.000 0.309 210 A C 0.710 178.187 177.584 -0.179 0.000 1.226 210 A CA -0.571 51.219 52.037 -0.411 0.000 0.853 210 A CB 0.471 19.228 19.000 -0.404 0.000 1.146 210 A HN 0.918 nan 8.150 nan 0.000 0.518 211 T N -0.502 113.999 114.554 -0.088 0.000 2.849 211 T HA 0.349 4.699 4.350 -0.000 0.000 0.276 211 T C 0.621 175.281 174.700 -0.066 0.000 0.971 211 T CA -0.416 61.670 62.100 -0.023 0.000 0.949 211 T CB 0.631 69.571 68.868 0.120 0.000 1.093 211 T HN 0.651 nan 8.240 nan 0.000 0.545 212 K N -0.032 120.266 120.400 -0.170 0.000 3.077 212 K HA 0.067 4.387 4.320 -0.000 0.000 0.269 212 K C -0.306 175.898 176.600 -0.659 0.000 0.973 212 K CA 0.442 56.528 56.287 -0.335 0.000 1.162 212 K CB -0.723 31.564 32.500 -0.354 0.000 1.079 212 K HN 0.721 nan 8.250 nan 0.000 0.456 213 Y N -1.390 118.763 120.300 -0.246 0.000 2.441 213 Y HA 0.118 4.668 4.550 -0.000 0.000 0.266 213 Y C 1.841 177.604 175.900 -0.229 0.000 1.093 213 Y CA -0.547 57.345 58.100 -0.347 0.000 1.246 213 Y CB 0.378 38.669 38.460 -0.282 0.000 1.262 213 Y HN 0.107 nan 8.280 nan 0.000 0.518 214 M N 0.838 120.445 119.600 0.013 0.000 2.095 214 M HA 0.024 4.504 4.480 -0.000 0.000 0.257 214 M C 0.681 176.948 176.300 -0.056 0.000 1.089 214 M CA 1.448 56.763 55.300 0.025 0.000 1.138 214 M CB -0.598 32.072 32.600 0.115 0.000 1.303 214 M HN 0.036 nan 8.290 nan 0.000 0.422 215 N N 1.768 120.454 118.700 -0.022 0.000 2.736 215 N HA 0.292 5.032 4.740 -0.000 0.000 0.307 215 N C 0.018 175.357 175.510 -0.285 0.000 1.212 215 N CA 1.208 54.252 53.050 -0.010 0.000 1.158 215 N CB -1.079 37.431 38.487 0.039 0.000 1.460 215 N HN 0.660 nan 8.380 nan 0.000 0.514 216 G N 1.358 109.571 108.800 -0.979 0.000 2.750 216 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.228 216 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.228 216 G C -0.303 174.332 174.900 -0.442 0.000 1.367 216 G CA -0.382 43.970 45.100 -1.245 0.000 0.871 216 G HN 0.684 nan 8.290 nan 0.000 0.560 217 H N 0.884 119.762 119.070 -0.320 0.000 2.983 217 H HA 0.406 4.962 4.556 -0.000 0.000 0.222 217 H C 1.043 176.259 175.328 -0.187 0.000 1.828 217 H CA 0.904 56.839 56.048 -0.189 0.000 1.309 217 H CB -0.736 28.953 29.762 -0.122 0.000 1.644 217 H HN 0.510 nan 8.280 nan 0.000 0.561 218 S N 1.586 117.253 115.700 -0.055 0.000 2.423 218 S HA -0.003 4.467 4.470 -0.000 0.000 0.302 218 S C 0.327 174.904 174.600 -0.039 0.000 1.143 218 S CA -0.723 57.457 58.200 -0.034 0.000 1.080 218 S CB -0.092 63.078 63.200 -0.048 0.000 1.081 218 S HN 0.449 nan 8.310 nan 0.000 0.522 219 D N 4.404 124.800 120.400 -0.006 0.000 2.821 219 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 219 D C -0.354 175.918 176.300 -0.047 0.000 1.071 219 D CA 0.363 54.340 54.000 -0.038 0.000 1.182 219 D CB -0.097 40.688 40.800 -0.025 0.000 1.161 219 D HN 0.213 nan 8.370 nan 0.000 0.449 220 V N 1.522 121.402 119.914 -0.056 0.000 2.384 220 V HA 0.189 4.308 4.120 -0.000 0.000 0.287 220 V C 0.498 176.558 176.094 -0.057 0.000 1.020 220 V CA -0.781 61.494 62.300 -0.042 0.000 0.850 220 V CB 2.012 33.816 31.823 -0.032 0.000 0.987 220 V HN -0.066 nan 8.190 nan 0.000 0.436 221 V N 5.719 125.605 119.914 -0.047 0.000 2.612 221 V HA 0.781 4.901 4.120 -0.000 0.000 0.301 221 V C -0.137 175.932 176.094 -0.041 0.000 1.046 221 V CA -0.535 61.734 62.300 -0.052 0.000 0.946 221 V CB 1.657 33.457 31.823 -0.040 0.000 1.003 221 V HN 0.906 nan 8.190 nan 0.000 0.459 222 M N 2.658 122.224 119.600 -0.056 0.000 2.523 222 M HA 0.656 5.136 4.480 -0.000 0.000 0.287 222 M C -0.770 175.509 176.300 -0.035 0.000 1.160 222 M CA -0.028 55.252 55.300 -0.033 0.000 0.902 222 M CB 2.154 34.729 32.600 -0.042 0.000 1.752 222 M HN 0.770 nan 8.290 nan 0.000 0.504 223 G N 4.308 113.143 108.800 0.058 0.000 2.660 223 G HA2 0.665 4.624 3.960 -0.000 0.000 0.305 223 G HA3 0.665 4.624 3.960 -0.000 0.000 0.305 223 G C -1.750 173.280 174.900 0.217 0.000 1.329 223 G CA -0.477 44.694 45.100 0.119 0.000 1.000 223 G HN 0.721 nan 8.290 nan 0.000 0.514 224 L N 2.699 124.017 121.223 0.159 0.000 2.280 224 L HA 0.490 4.829 4.340 -0.000 0.000 0.287 224 L C -0.415 176.593 176.870 0.230 0.000 1.023 224 L CA -0.994 53.967 54.840 0.201 0.000 0.819 224 L CB 2.037 44.212 42.059 0.194 0.000 1.212 224 L HN 0.141 nan 8.230 nan 0.000 0.420 225 V N 2.446 122.523 119.914 0.272 0.000 2.378 225 V HA 0.434 4.553 4.120 -0.000 0.000 0.288 225 V C -0.009 176.202 176.094 0.195 0.000 1.016 225 V CA -0.271 62.172 62.300 0.240 0.000 0.840 225 V CB 1.635 33.658 31.823 0.333 0.000 0.994 225 V HN 0.775 nan 8.190 nan 0.000 0.431 226 S N 2.977 118.756 115.700 0.132 0.000 2.621 226 S HA 0.906 5.376 4.470 -0.000 0.000 0.302 226 S C -0.670 173.985 174.600 0.092 0.000 1.093 226 S CA -0.569 57.694 58.200 0.104 0.000 1.017 226 S CB 2.247 65.478 63.200 0.052 0.000 1.077 226 S HN 0.707 nan 8.310 nan 0.000 0.517 227 V N 1.446 121.416 119.914 0.093 0.000 3.279 227 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 227 V C -1.227 174.891 176.094 0.040 0.000 1.601 227 V CA -0.611 61.742 62.300 0.088 0.000 1.044 227 V CB 2.311 34.229 31.823 0.159 0.000 1.205 227 V HN 0.906 nan 8.190 nan 0.000 0.464 228 N N 0.602 119.309 118.700 0.012 0.000 2.397 228 N HA 0.112 4.852 4.740 -0.000 0.000 0.190 228 N C 0.632 176.149 175.510 0.013 0.000 1.099 228 N CA 0.707 53.701 53.050 -0.093 0.000 0.876 228 N CB 0.512 38.946 38.487 -0.088 0.000 1.143 228 N HN 0.678 nan 8.380 nan 0.000 0.468 229 C N 2.171 121.538 119.300 0.112 0.000 2.692 229 C HA -0.046 4.414 4.460 -0.000 0.000 0.409 229 C C 2.285 177.442 174.990 0.278 0.000 1.284 229 C CA 0.389 59.499 59.018 0.154 0.000 1.909 229 C CB 0.691 28.513 27.740 0.137 0.000 2.713 229 C HN 0.429 nan 8.230 nan 0.000 0.649 230 E N 1.261 121.601 120.200 0.232 0.000 2.030 230 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 230 E C 2.278 178.993 176.600 0.192 0.000 0.974 230 E CA 2.166 58.729 56.400 0.272 0.000 0.807 230 E CB -0.231 29.576 29.700 0.178 0.000 0.771 230 E HN 0.882 nan 8.360 nan 0.000 0.451 231 S N 0.234 116.008 115.700 0.123 0.000 2.383 231 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 231 S C 2.012 176.660 174.600 0.081 0.000 1.026 231 S CA 0.964 59.208 58.200 0.073 0.000 0.981 231 S CB -0.581 62.648 63.200 0.049 0.000 0.818 231 S HN 0.235 nan 8.310 nan 0.000 0.472 232 L N 2.146 123.441 121.223 0.120 0.000 2.013 232 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 232 L C 2.565 179.529 176.870 0.156 0.000 1.073 232 L CA 2.330 57.248 54.840 0.130 0.000 0.753 232 L CB -1.299 40.846 42.059 0.144 0.000 0.890 232 L HN 0.594 nan 8.230 nan 0.000 0.432 233 H N -0.942 118.187 119.070 0.099 0.000 2.353 233 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 233 H C 2.015 177.336 175.328 -0.012 0.000 1.090 233 H CA 2.091 58.165 56.048 0.044 0.000 1.327 233 H CB -0.081 29.645 29.762 -0.060 0.000 1.383 233 H HN 0.339 nan 8.280 nan 0.000 0.508 234 N N 0.393 118.963 118.700 -0.216 0.000 2.043 234 N HA -0.117 4.623 4.740 -0.000 0.000 0.193 234 N C 2.038 177.488 175.510 -0.099 0.000 1.037 234 N CA 1.576 54.484 53.050 -0.238 0.000 0.851 234 N CB -0.302 38.126 38.487 -0.098 0.000 1.027 234 N HN 0.378 nan 8.380 nan 0.000 0.422 235 R N -0.174 120.317 120.500 -0.015 0.000 2.081 235 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 235 R C 1.766 178.137 176.300 0.118 0.000 1.131 235 R CA 0.738 56.872 56.100 0.057 0.000 0.960 235 R CB -0.398 29.932 30.300 0.051 0.000 0.856 235 R HN 0.111 nan 8.270 nan 0.000 0.436 236 L N 0.604 121.881 121.223 0.090 0.000 2.093 236 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 236 L C 2.356 179.309 176.870 0.139 0.000 1.085 236 L CA 1.634 56.568 54.840 0.156 0.000 0.755 236 L CB -0.605 41.572 42.059 0.197 0.000 0.904 236 L HN -0.016 nan 8.230 nan 0.000 0.435 237 R N -0.987 119.500 120.500 -0.022 0.000 2.073 237 R HA -0.228 4.112 4.340 -0.000 0.000 0.234 237 R C 2.266 178.568 176.300 0.004 0.000 1.134 237 R CA 1.635 57.687 56.100 -0.081 0.000 0.952 237 R CB -1.010 29.118 30.300 -0.286 0.000 0.850 237 R HN 0.260 nan 8.270 nan 0.000 0.433 238 F N 0.667 120.571 119.950 -0.077 0.000 2.065 238 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 238 F C 1.747 177.545 175.800 -0.003 0.000 1.112 238 F CA 1.853 59.826 58.000 -0.045 0.000 1.212 238 F CB -0.505 38.468 39.000 -0.046 0.000 0.975 238 F HN 0.037 nan 8.300 nan 0.000 0.476 239 L N -0.104 121.149 121.223 0.050 0.000 2.012 239 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 239 L C 2.669 179.548 176.870 0.015 0.000 1.073 239 L CA 1.936 56.779 54.840 0.005 0.000 0.748 239 L CB -1.028 41.120 42.059 0.150 0.000 0.891 239 L HN 0.318 nan 8.230 nan 0.000 0.431 240 Q N 0.332 120.206 119.800 0.123 0.000 2.014 240 Q HA -0.250 4.089 4.340 -0.000 0.000 0.207 240 Q C 1.883 177.848 176.000 -0.058 0.000 0.993 240 Q CA 2.109 57.972 55.803 0.099 0.000 0.850 240 Q CB -0.011 28.666 28.738 -0.102 0.000 0.916 240 Q HN 0.530 nan 8.270 nan 0.000 0.417 241 N N -0.368 118.248 118.700 -0.141 0.000 2.457 241 N HA -0.035 4.704 4.740 -0.000 0.000 0.180 241 N C 1.605 176.971 175.510 -0.240 0.000 1.050 241 N CA 0.964 53.911 53.050 -0.172 0.000 0.906 241 N CB 0.099 38.490 38.487 -0.159 0.000 0.968 241 N HN 0.141 nan 8.380 nan 0.000 0.445 242 S N 0.618 116.091 115.700 -0.378 0.000 2.406 242 S HA 0.186 4.655 4.470 -0.000 0.000 0.224 242 S C 2.002 176.474 174.600 -0.214 0.000 1.030 242 S CA 0.348 58.293 58.200 -0.425 0.000 0.958 242 S CB 0.207 62.945 63.200 -0.770 0.000 0.811 242 S HN 0.217 nan 8.310 nan 0.000 0.489 243 L N 0.271 121.412 121.223 -0.137 0.000 2.354 243 L HA 0.293 4.633 4.340 -0.000 0.000 0.212 243 L C 1.693 178.558 176.870 -0.008 0.000 1.091 243 L CA 0.504 55.313 54.840 -0.052 0.000 0.828 243 L CB -0.555 41.500 42.059 -0.007 0.000 0.973 243 L HN 0.484 nan 8.230 nan 0.000 0.461 244 G N 0.775 109.571 108.800 -0.006 0.000 2.147 244 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 244 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 244 G C 0.485 175.412 174.900 0.045 0.000 1.005 244 G CA 0.157 45.260 45.100 0.004 0.000 0.713 244 G HN 0.454 nan 8.290 nan 0.000 0.515 245 A N 0.014 122.901 122.820 0.112 0.000 3.135 245 A HA 0.672 4.992 4.320 -0.000 0.000 0.253 245 A C 0.724 178.411 177.584 0.171 0.000 1.638 245 A CA 0.280 52.412 52.037 0.158 0.000 1.295 245 A CB 0.161 19.294 19.000 0.221 0.000 1.106 245 A HN 0.936 nan 8.150 nan 0.000 0.648 246 V N 1.115 121.061 119.914 0.055 0.000 2.850 246 V HA 0.382 4.502 4.120 -0.000 0.000 0.315 246 V C -2.173 173.916 176.094 -0.008 0.000 1.064 246 V CA -1.626 60.663 62.300 -0.019 0.000 0.979 246 V CB 1.917 33.700 31.823 -0.067 0.000 1.039 246 V HN 0.488 nan 8.190 nan 0.000 0.452 247 P HA 0.301 nan 4.420 nan 0.000 0.276 247 P C -0.801 176.491 177.300 -0.013 0.000 1.244 247 P CA -0.294 62.798 63.100 -0.013 0.000 0.801 247 P CB 0.689 32.378 31.700 -0.019 0.000 1.006 248 S N 1.390 117.089 115.700 -0.002 0.000 2.632 248 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 248 S C -1.766 172.840 174.600 0.011 0.000 1.260 248 S CA -1.071 57.130 58.200 0.001 0.000 1.010 248 S CB 0.453 63.655 63.200 0.004 0.000 0.965 248 S HN 0.176 nan 8.310 nan 0.000 0.534 249 P HA -0.110 nan 4.420 nan 0.000 0.217 249 P C 1.397 178.735 177.300 0.064 0.000 1.148 249 P CA 0.898 64.015 63.100 0.027 0.000 0.828 249 P CB -0.016 31.689 31.700 0.008 0.000 0.783 250 I N -0.048 120.552 120.570 0.050 0.000 2.142 250 I HA -0.214 3.955 4.170 -0.000 0.000 0.240 250 I C 1.809 177.990 176.117 0.105 0.000 1.078 250 I CA 1.807 63.157 61.300 0.083 0.000 1.343 250 I CB -1.504 36.523 38.000 0.045 0.000 1.046 250 I HN 0.060 nan 8.210 nan 0.000 0.405 251 D N 0.786 121.218 120.400 0.054 0.000 2.106 251 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 251 D C 2.341 178.661 176.300 0.034 0.000 0.997 251 D CA 1.641 55.661 54.000 0.033 0.000 0.834 251 D CB -0.310 40.497 40.800 0.012 0.000 0.956 251 D HN 0.346 nan 8.370 nan 0.000 0.448 252 C N 0.442 119.766 119.300 0.041 0.000 2.401 252 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 252 C C 2.579 177.594 174.990 0.041 0.000 1.233 252 C CA 0.294 59.331 59.018 0.032 0.000 1.753 252 C CB -1.292 26.468 27.740 0.035 0.000 2.029 252 C HN 0.380 nan 8.230 nan 0.000 0.478 253 Y N 1.040 121.335 120.300 -0.008 0.000 2.145 253 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 253 Y C 2.177 178.076 175.900 -0.001 0.000 1.145 253 Y CA 1.473 59.570 58.100 -0.005 0.000 1.148 253 Y CB -0.582 37.874 38.460 -0.006 0.000 0.981 253 Y HN 0.111 nan 8.280 nan 0.000 0.507 254 L N -0.219 120.970 121.223 -0.057 0.000 2.017 254 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 254 L C 2.951 179.739 176.870 -0.138 0.000 1.073 254 L CA 1.837 56.610 54.840 -0.111 0.000 0.745 254 L CB -1.706 40.363 42.059 0.017 0.000 0.894 254 L HN 0.566 nan 8.230 nan 0.000 0.432 255 C N -0.326 118.926 119.300 -0.080 0.000 2.413 255 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 255 C C 2.800 177.744 174.990 -0.077 0.000 1.236 255 C CA 1.490 60.477 59.018 -0.052 0.000 1.735 255 C CB -1.082 26.645 27.740 -0.022 0.000 2.031 255 C HN 0.702 nan 8.230 nan 0.000 0.474 256 N N -0.490 118.137 118.700 -0.122 0.000 2.104 256 N HA -0.226 4.513 4.740 -0.000 0.000 0.190 256 N C 2.049 177.446 175.510 -0.189 0.000 1.024 256 N CA 1.329 54.297 53.050 -0.136 0.000 0.853 256 N CB -0.236 38.167 38.487 -0.141 0.000 1.008 256 N HN 0.491 nan 8.380 nan 0.000 0.424 257 R N 0.275 120.583 120.500 -0.320 0.000 2.091 257 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 257 R C 2.075 178.292 176.300 -0.138 0.000 1.136 257 R CA 1.883 57.803 56.100 -0.300 0.000 0.959 257 R CB -0.923 29.122 30.300 -0.426 0.000 0.856 257 R HN 0.302 nan 8.270 nan 0.000 0.437 258 G N -0.150 108.594 108.800 -0.093 0.000 2.421 258 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 258 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 258 G C 1.125 176.026 174.900 0.001 0.000 1.143 258 G CA 0.388 45.476 45.100 -0.021 0.000 0.784 258 G HN 0.232 nan 8.290 nan 0.000 0.541 259 L N 0.915 122.132 121.223 -0.010 0.000 2.079 259 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 259 L C 2.699 179.571 176.870 0.005 0.000 1.081 259 L CA 1.277 56.122 54.840 0.009 0.000 0.752 259 L CB -0.396 41.650 42.059 -0.023 0.000 0.896 259 L HN 0.096 nan 8.230 nan 0.000 0.433 260 K N -0.638 119.746 120.400 -0.026 0.000 2.173 260 K HA -0.179 4.140 4.320 -0.000 0.000 0.207 260 K C 1.667 178.286 176.600 0.031 0.000 1.046 260 K CA 1.936 58.218 56.287 -0.009 0.000 0.929 260 K CB -1.024 31.449 32.500 -0.045 0.000 0.720 260 K HN 0.588 nan 8.250 nan 0.000 0.453 261 T N -1.777 112.749 114.554 -0.047 0.000 3.092 261 T HA 0.132 4.482 4.350 -0.000 0.000 0.258 261 T C 1.572 176.118 174.700 -0.257 0.000 1.031 261 T CA -0.308 61.667 62.100 -0.209 0.000 0.925 261 T CB 0.062 68.838 68.868 -0.152 0.000 1.036 261 T HN -0.059 nan 8.240 nan 0.000 0.544 262 L N 2.985 124.165 121.223 -0.072 0.000 2.043 262 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 262 L C 2.367 179.058 176.870 -0.298 0.000 1.075 262 L CA 2.457 57.264 54.840 -0.055 0.000 0.752 262 L CB -0.906 41.224 42.059 0.119 0.000 0.891 262 L HN 0.697 nan 8.230 nan 0.000 0.432 263 H N -2.131 116.738 119.070 -0.335 0.000 2.321 263 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 263 H C 1.987 176.960 175.328 -0.592 0.000 1.087 263 H CA 1.839 57.370 56.048 -0.862 0.000 1.319 263 H CB -1.354 28.180 29.762 -0.380 0.000 1.379 263 H HN 0.235 nan 8.280 nan 0.000 0.501 264 V N -0.690 118.713 119.914 -0.852 0.000 2.548 264 V HA -0.078 4.042 4.120 -0.000 0.000 0.249 264 V C 2.396 178.305 176.094 -0.308 0.000 1.055 264 V CA 1.570 63.592 62.300 -0.464 0.000 1.065 264 V CB -0.579 30.976 31.823 -0.447 0.000 0.681 264 V HN 0.258 nan 8.190 nan 0.000 0.462 265 R N -0.715 119.607 120.500 -0.297 0.000 2.062 265 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 265 R C 2.460 178.728 176.300 -0.053 0.000 1.136 265 R CA 1.841 57.834 56.100 -0.177 0.000 0.948 265 R CB -0.395 29.882 30.300 -0.038 0.000 0.845 265 R HN 0.372 nan 8.270 nan 0.000 0.430 266 M N 0.793 120.363 119.600 -0.050 0.000 2.213 266 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 266 M C 1.840 178.318 176.300 0.297 0.000 1.062 266 M CA 1.443 56.808 55.300 0.107 0.000 1.105 266 M CB -0.705 31.697 32.600 -0.331 0.000 1.385 266 M HN 0.049 nan 8.290 nan 0.000 0.417 267 E N 0.257 120.524 120.200 0.113 0.000 2.110 267 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 267 E C 1.999 178.764 176.600 0.275 0.000 0.988 267 E CA 1.141 57.737 56.400 0.326 0.000 0.804 267 E CB -0.210 29.584 29.700 0.158 0.000 0.745 267 E HN 0.318 nan 8.360 nan 0.000 0.458 268 K N 0.206 120.664 120.400 0.097 0.000 2.155 268 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 268 K C 1.925 178.582 176.600 0.094 0.000 1.052 268 K CA 1.085 57.384 56.287 0.021 0.000 0.948 268 K CB -0.223 32.201 32.500 -0.126 0.000 0.728 268 K HN 0.148 nan 8.250 nan 0.000 0.448 269 H N -0.936 118.249 119.070 0.191 0.000 2.387 269 H HA -0.110 4.445 4.556 -0.000 0.000 0.299 269 H C 1.667 177.189 175.328 0.324 0.000 1.090 269 H CA 1.526 57.711 56.048 0.229 0.000 1.332 269 H CB -0.165 29.758 29.762 0.269 0.000 1.386 269 H HN 0.211 nan 8.280 nan 0.000 0.516 270 F N 1.925 122.073 119.950 0.330 0.000 2.163 270 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 270 F C 2.180 178.076 175.800 0.160 0.000 1.094 270 F CA 1.113 59.253 58.000 0.232 0.000 1.290 270 F CB -0.180 38.944 39.000 0.208 0.000 1.017 270 F HN -0.094 nan 8.300 nan 0.000 0.483 271 K N -0.038 120.378 120.400 0.025 0.000 2.057 271 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 271 K C 1.796 178.364 176.600 -0.053 0.000 1.049 271 K CA 1.493 57.701 56.287 -0.131 0.000 0.931 271 K CB -0.248 32.214 32.500 -0.063 0.000 0.714 271 K HN 0.195 nan 8.250 nan 0.000 0.440 272 N N 0.230 118.944 118.700 0.024 0.000 2.188 272 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 272 N C 1.791 177.317 175.510 0.026 0.000 1.018 272 N CA 1.233 54.296 53.050 0.022 0.000 0.858 272 N CB -0.587 37.922 38.487 0.037 0.000 0.989 272 N HN 0.278 nan 8.380 nan 0.000 0.426 273 G N 0.800 109.649 108.800 0.082 0.000 2.433 273 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 273 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 273 G C 1.601 176.321 174.900 -0.300 0.000 1.186 273 G CA 1.029 46.099 45.100 -0.050 0.000 0.779 273 G HN 0.178 nan 8.290 nan 0.000 0.543 274 M N 1.515 121.079 119.600 -0.060 0.000 2.073 274 M HA 0.009 4.489 4.480 -0.000 0.000 0.258 274 M C 2.768 179.039 176.300 -0.050 0.000 1.070 274 M CA 1.902 57.210 55.300 0.012 0.000 1.103 274 M CB -0.646 31.912 32.600 -0.069 0.000 1.321 274 M HN 0.265 nan 8.290 nan 0.000 0.405 275 A N -1.056 121.735 122.820 -0.048 0.000 1.873 275 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 275 A C 2.218 179.809 177.584 0.012 0.000 1.193 275 A CA 2.360 54.389 52.037 -0.012 0.000 0.629 275 A CB -1.435 17.552 19.000 -0.022 0.000 0.826 275 A HN 0.405 nan 8.150 nan 0.000 0.447 276 V N -0.223 119.679 119.914 -0.020 0.000 2.287 276 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 276 V C 3.079 179.172 176.094 -0.002 0.000 1.053 276 V CA 2.085 64.391 62.300 0.011 0.000 1.027 276 V CB -1.270 30.576 31.823 0.038 0.000 0.646 276 V HN 0.653 nan 8.190 nan 0.000 0.447 277 A N -1.165 121.575 122.820 -0.132 0.000 1.940 277 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 277 A C 2.169 179.760 177.584 0.012 0.000 1.176 277 A CA 2.178 54.151 52.037 -0.107 0.000 0.631 277 A CB -0.454 18.383 19.000 -0.272 0.000 0.814 277 A HN 0.641 nan 8.150 nan 0.000 0.446 278 Q N -1.855 117.968 119.800 0.037 0.000 1.990 278 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 278 Q C 1.924 177.946 176.000 0.037 0.000 0.980 278 Q CA 1.533 57.363 55.803 0.046 0.000 0.832 278 Q CB -0.336 28.434 28.738 0.053 0.000 0.897 278 Q HN 0.718 nan 8.270 nan 0.000 0.427 279 F N 1.360 121.270 119.950 -0.066 0.000 2.085 279 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 279 F C 1.724 177.454 175.800 -0.118 0.000 1.096 279 F CA 1.557 59.511 58.000 -0.077 0.000 1.227 279 F CB -0.235 38.725 39.000 -0.065 0.000 0.983 279 F HN 0.006 nan 8.300 nan 0.000 0.482 280 L N 0.106 121.307 121.223 -0.038 0.000 1.976 280 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 280 L C 2.535 179.260 176.870 -0.243 0.000 1.071 280 L CA 2.108 56.803 54.840 -0.243 0.000 0.746 280 L CB -0.990 40.886 42.059 -0.305 0.000 0.890 280 L HN 0.230 nan 8.230 nan 0.000 0.432 281 E N -0.275 119.851 120.200 -0.124 0.000 2.267 281 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 281 E C 1.635 178.156 176.600 -0.132 0.000 0.998 281 E CA 1.155 57.508 56.400 -0.079 0.000 0.830 281 E CB 0.165 29.858 29.700 -0.012 0.000 0.751 281 E HN 0.341 nan 8.360 nan 0.000 0.491 282 S N 0.156 115.736 115.700 -0.201 0.000 2.556 282 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 282 S C 0.199 174.597 174.600 -0.337 0.000 0.970 282 S CA -0.472 57.590 58.200 -0.229 0.000 0.912 282 S CB 0.099 63.178 63.200 -0.201 0.000 0.790 282 S HN 0.230 nan 8.310 nan 0.000 0.504 283 N N 2.192 120.647 118.700 -0.408 0.000 2.455 283 N HA 0.184 4.924 4.740 -0.000 0.000 0.280 283 N C -2.394 172.900 175.510 -0.361 0.000 1.055 283 N CA -1.738 51.035 53.050 -0.460 0.000 0.961 283 N CB 1.615 39.780 38.487 -0.537 0.000 1.121 283 N HN -0.127 nan 8.380 nan 0.000 0.476 284 P HA -0.073 nan 4.420 nan 0.000 0.220 284 P C 0.125 177.088 177.300 -0.562 0.000 1.144 284 P CA 1.322 64.040 63.100 -0.637 0.000 0.800 284 P CB 0.014 31.132 31.700 -0.971 0.000 0.772 285 W N -1.519 119.709 121.300 -0.121 0.000 3.316 285 W HA 0.236 4.896 4.660 0.000 0.000 0.327 285 W C -0.329 176.179 176.519 -0.020 0.000 1.232 285 W CA -0.502 56.799 57.345 -0.073 0.000 1.805 285 W CB 0.441 29.939 29.460 0.064 0.000 1.090 285 W HN -0.368 nan 8.180 nan 0.000 0.654 286 V N 1.463 121.439 119.914 0.102 0.000 2.350 286 V HA 0.135 4.255 4.120 -0.000 0.000 0.285 286 V C 1.044 177.202 176.094 0.106 0.000 1.014 286 V CA -0.690 61.677 62.300 0.112 0.000 0.831 286 V CB 1.549 33.347 31.823 -0.042 0.000 1.000 286 V HN -0.026 nan 8.190 nan 0.000 0.433 287 E N 2.963 123.266 120.200 0.172 0.000 2.031 287 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 287 E C 0.690 177.342 176.600 0.087 0.000 0.994 287 E CA 1.239 57.704 56.400 0.108 0.000 0.800 287 E CB 0.323 30.086 29.700 0.105 0.000 0.752 287 E HN 0.673 nan 8.360 nan 0.000 0.447 288 K N -1.067 119.449 120.400 0.193 0.000 2.556 288 K HA 0.392 4.712 4.320 -0.000 0.000 0.274 288 K C -1.633 175.167 176.600 0.333 0.000 0.966 288 K CA -0.488 55.911 56.287 0.187 0.000 0.865 288 K CB 2.108 34.647 32.500 0.064 0.000 1.444 288 K HN -0.196 nan 8.250 nan 0.000 0.433 289 V N 3.403 123.467 119.914 0.250 0.000 2.823 289 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 289 V C -0.829 175.437 176.094 0.287 0.000 1.072 289 V CA -0.781 61.688 62.300 0.281 0.000 0.937 289 V CB 1.857 33.793 31.823 0.188 0.000 1.013 289 V HN 0.627 nan 8.190 nan 0.000 0.430 290 I N 4.416 125.182 120.570 0.327 0.000 2.476 290 I HA 0.436 4.606 4.170 -0.000 0.000 0.281 290 I C -1.694 174.676 176.117 0.421 0.000 1.040 290 I CA -0.468 61.053 61.300 0.369 0.000 1.094 290 I CB 1.381 39.574 38.000 0.321 0.000 1.219 290 I HN 0.610 nan 8.210 nan 0.000 0.450 291 Y N 8.386 128.839 120.300 0.254 0.000 2.307 291 Y HA 0.413 4.963 4.550 -0.000 0.000 0.323 291 Y C -2.393 173.527 175.900 0.033 0.000 1.100 291 Y CA -2.182 55.998 58.100 0.133 0.000 1.140 291 Y CB 2.201 40.750 38.460 0.147 0.000 1.159 291 Y HN 0.292 nan 8.280 nan 0.000 0.436 292 P HA -0.138 nan 4.420 nan 0.000 0.221 292 P C 1.281 178.405 177.300 -0.294 0.000 1.141 292 P CA 2.255 64.941 63.100 -0.691 0.000 0.794 292 P CB 0.273 31.619 31.700 -0.590 0.000 0.764 293 G N -1.811 106.635 108.800 -0.590 0.000 2.623 293 G HA2 0.024 3.984 3.960 -0.000 0.000 0.214 293 G HA3 0.024 3.984 3.960 -0.000 0.000 0.214 293 G C 0.436 175.534 174.900 0.330 0.000 1.138 293 G CA 0.019 45.153 45.100 0.056 0.000 0.794 293 G HN 0.216 nan 8.290 nan 0.000 0.535 294 L N 0.759 122.098 121.223 0.194 0.000 2.379 294 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 294 L C -1.030 175.563 176.870 -0.462 0.000 1.084 294 L CA -2.032 52.815 54.840 0.012 0.000 0.802 294 L CB 2.031 44.175 42.059 0.140 0.000 1.175 294 L HN -0.112 nan 8.230 nan 0.000 0.448 295 P HA -0.088 nan 4.420 nan 0.000 0.229 295 P C 1.213 178.386 177.300 -0.213 0.000 1.160 295 P CA 0.785 63.405 63.100 -0.801 0.000 0.777 295 P CB 0.264 31.716 31.700 -0.413 0.000 0.814 296 S N -1.546 114.097 115.700 -0.095 0.000 2.447 296 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 296 S C 1.020 175.653 174.600 0.055 0.000 1.006 296 S CA 0.112 58.310 58.200 -0.002 0.000 0.957 296 S CB -1.626 61.585 63.200 0.019 0.000 0.773 296 S HN 0.233 nan 8.310 nan 0.000 0.507 297 H N 4.313 123.394 119.070 0.019 0.000 2.928 297 H HA 0.182 4.738 4.556 -0.000 0.000 0.338 297 H C -1.428 173.943 175.328 0.071 0.000 1.047 297 H CA -0.835 55.255 56.048 0.071 0.000 1.435 297 H CB 0.865 30.690 29.762 0.105 0.000 1.428 297 H HN 0.045 nan 8.280 nan 0.000 0.590 298 P HA -0.101 nan 4.420 nan 0.000 0.239 298 P C -0.136 177.148 177.300 -0.027 0.000 1.184 298 P CA 1.011 64.012 63.100 -0.166 0.000 0.760 298 P CB 0.431 32.004 31.700 -0.211 0.000 0.884 299 Q N -2.681 117.221 119.800 0.170 0.000 2.064 299 Q HA 0.078 4.417 4.340 -0.000 0.000 0.213 299 Q C 1.315 177.472 176.000 0.262 0.000 0.779 299 Q CA -0.166 55.788 55.803 0.252 0.000 1.032 299 Q CB -0.260 28.639 28.738 0.268 0.000 1.203 299 Q HN 0.158 nan 8.270 nan 0.000 0.457 300 H N 1.435 120.621 119.070 0.193 0.000 2.431 300 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 300 H C 1.376 176.670 175.328 -0.056 0.000 1.115 300 H CA 2.003 58.078 56.048 0.046 0.000 1.277 300 H CB 0.602 30.388 29.762 0.039 0.000 1.372 300 H HN 0.150 nan 8.280 nan 0.000 0.516 301 E N -0.107 120.057 120.200 -0.059 0.000 2.230 301 E HA -0.068 4.281 4.350 -0.000 0.000 0.192 301 E C 2.439 178.959 176.600 -0.133 0.000 0.987 301 E CA 0.374 56.687 56.400 -0.145 0.000 0.841 301 E CB -0.169 29.500 29.700 -0.051 0.000 0.783 301 E HN 0.528 nan 8.360 nan 0.000 0.481 302 L N 0.602 121.787 121.223 -0.064 0.000 2.109 302 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 302 L C 2.188 179.012 176.870 -0.077 0.000 1.086 302 L CA 0.635 55.448 54.840 -0.046 0.000 0.760 302 L CB -0.005 42.056 42.059 0.004 0.000 0.910 302 L HN -0.057 nan 8.230 nan 0.000 0.437 303 V N 0.306 120.159 119.914 -0.101 0.000 2.343 303 V HA -0.312 3.807 4.120 -0.000 0.000 0.247 303 V C 2.398 178.404 176.094 -0.147 0.000 1.051 303 V CA 1.877 64.112 62.300 -0.108 0.000 1.036 303 V CB -0.579 31.172 31.823 -0.120 0.000 0.654 303 V HN 0.433 nan 8.190 nan 0.000 0.451 304 K N 0.292 120.464 120.400 -0.380 0.000 2.362 304 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 304 K C 1.766 178.234 176.600 -0.220 0.000 1.046 304 K CA 0.986 56.985 56.287 -0.481 0.000 0.952 304 K CB -0.093 31.974 32.500 -0.722 0.000 0.753 304 K HN 0.600 nan 8.250 nan 0.000 0.466 305 R N -0.125 120.283 120.500 -0.153 0.000 2.507 305 R HA 0.099 4.439 4.340 -0.000 0.000 0.298 305 R C 1.335 177.603 176.300 -0.054 0.000 0.999 305 R CA 0.078 56.121 56.100 -0.095 0.000 1.082 305 R CB 0.239 30.488 30.300 -0.085 0.000 1.246 305 R HN 0.099 nan 8.270 nan 0.000 0.553 306 Q N -0.248 119.529 119.800 -0.039 0.000 2.237 306 Q HA 0.187 4.527 4.340 -0.000 0.000 0.254 306 Q C -0.513 175.502 176.000 0.024 0.000 0.771 306 Q CA 0.039 55.839 55.803 -0.005 0.000 0.958 306 Q CB 1.134 29.866 28.738 -0.010 0.000 1.202 306 Q HN 0.371 nan 8.270 nan 0.000 0.492 307 C N 0.227 119.533 119.300 0.010 0.000 2.630 307 C HA 0.586 5.046 4.460 -0.000 0.000 0.346 307 C C 1.209 176.143 174.990 -0.093 0.000 1.245 307 C CA -0.040 58.969 59.018 -0.015 0.000 1.804 307 C CB 1.448 29.144 27.740 -0.072 0.000 2.279 307 C HN 0.528 nan 8.230 nan 0.000 0.498 308 T N -2.263 112.129 114.554 -0.270 0.000 3.085 308 T HA 0.553 4.903 4.350 -0.000 0.000 0.264 308 T C 0.415 174.664 174.700 -0.752 0.000 1.019 308 T CA 0.530 62.319 62.100 -0.519 0.000 0.910 308 T CB -0.067 68.294 68.868 -0.845 0.000 1.059 308 T HN 1.601 nan 8.240 nan 0.000 0.542 309 G N -0.461 107.667 108.800 -1.118 0.000 2.333 309 G HA2 0.430 4.390 3.960 -0.000 0.000 0.288 309 G HA3 0.430 4.390 3.960 -0.000 0.000 0.288 309 G C -1.716 171.816 174.900 -2.280 0.000 1.286 309 G CA -0.309 43.447 45.100 -2.239 0.000 0.865 309 G HN 0.427 nan 8.290 nan 0.000 0.506 310 C N -0.630 116.965 119.300 -2.843 0.000 2.889 310 C HA 0.867 5.327 4.460 -0.000 0.000 0.307 310 C C 0.940 175.504 174.990 -0.709 0.000 1.251 310 C CA -0.298 57.890 59.018 -1.382 0.000 1.593 310 C CB 1.329 28.575 27.740 -0.823 0.000 2.104 310 C HN 1.013 nan 8.230 nan 0.000 0.476 311 T N 0.658 115.150 114.554 -0.103 0.000 2.689 311 T HA 0.337 4.687 4.350 -0.000 0.000 0.308 311 T C 1.280 176.188 174.700 0.347 0.000 1.021 311 T CA 0.262 62.494 62.100 0.221 0.000 0.973 311 T CB 0.206 69.190 68.868 0.193 0.000 1.113 311 T HN 0.978 nan 8.240 nan 0.000 0.522 312 G N -0.151 108.807 108.800 0.264 0.000 3.233 312 G HA2 0.221 4.180 3.960 -0.000 0.000 0.227 312 G HA3 0.221 4.180 3.960 -0.000 0.000 0.227 312 G C 0.334 175.367 174.900 0.221 0.000 1.175 312 G CA -0.339 44.924 45.100 0.272 0.000 0.781 312 G HN 0.627 nan 8.290 nan 0.000 0.542 313 M N 1.838 121.585 119.600 0.244 0.000 2.193 313 M HA 0.477 4.957 4.480 -0.000 0.000 0.342 313 M C -1.344 175.125 176.300 0.281 0.000 1.413 313 M CA 0.020 55.444 55.300 0.206 0.000 1.191 313 M CB 0.725 33.410 32.600 0.141 0.000 1.633 313 M HN -0.185 nan 8.290 nan 0.000 0.458 314 V N 4.842 124.876 119.914 0.200 0.000 2.448 314 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 314 V C -0.033 176.184 176.094 0.205 0.000 1.025 314 V CA -0.569 61.845 62.300 0.191 0.000 0.859 314 V CB 2.014 33.850 31.823 0.021 0.000 0.988 314 V HN 0.859 nan 8.190 nan 0.000 0.431 315 T N 5.710 120.391 114.554 0.210 0.000 2.918 315 T HA 0.863 5.213 4.350 -0.000 0.000 0.286 315 T C -0.773 174.049 174.700 0.205 0.000 1.026 315 T CA -0.291 61.872 62.100 0.105 0.000 1.031 315 T CB 1.393 70.275 68.868 0.022 0.000 1.046 315 T HN 0.689 nan 8.240 nan 0.000 0.479 316 F N -0.001 119.879 119.950 -0.117 0.000 2.725 316 F HA 0.631 5.158 4.527 -0.000 0.000 0.309 316 F C -2.517 173.159 175.800 -0.207 0.000 1.132 316 F CA -1.692 56.269 58.000 -0.065 0.000 0.957 316 F CB 0.766 39.758 39.000 -0.013 0.000 1.286 316 F HN 0.441 nan 8.300 nan 0.000 0.440 317 Y N 3.934 124.309 120.300 0.126 0.000 2.330 317 Y HA 0.575 5.125 4.550 -0.000 0.000 0.336 317 Y C 0.110 176.118 175.900 0.179 0.000 1.036 317 Y CA -1.015 57.086 58.100 0.002 0.000 1.125 317 Y CB 1.634 40.108 38.460 0.024 0.000 1.194 317 Y HN 0.812 nan 8.280 nan 0.000 0.469 318 I N 4.033 124.713 120.570 0.185 0.000 2.365 318 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 318 I C -0.285 175.995 176.117 0.273 0.000 1.004 318 I CA -0.634 60.825 61.300 0.264 0.000 1.311 318 I CB 0.392 38.465 38.000 0.122 0.000 1.401 318 I HN 0.524 nan 8.210 nan 0.000 0.491 319 K N 6.295 126.883 120.400 0.313 0.000 2.453 319 K HA 0.355 4.675 4.320 -0.000 0.000 0.280 319 K C 0.306 177.144 176.600 0.396 0.000 1.045 319 K CA 0.961 57.420 56.287 0.287 0.000 1.059 319 K CB 0.224 32.876 32.500 0.253 0.000 0.901 319 K HN 0.973 nan 8.250 nan 0.000 0.475 320 G N 1.892 110.883 108.800 0.318 0.000 2.225 320 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.203 320 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.203 320 G C -0.743 174.217 174.900 0.101 0.000 1.335 320 G CA -0.393 44.940 45.100 0.389 0.000 1.183 320 G HN 0.578 nan 8.290 nan 0.000 0.488 321 T N -0.990 113.483 114.554 -0.134 0.000 2.910 321 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 321 T C 1.257 175.901 174.700 -0.094 0.000 1.050 321 T CA 0.190 62.205 62.100 -0.142 0.000 1.011 321 T CB 1.706 70.439 68.868 -0.225 0.000 1.195 321 T HN 1.565 nan 8.240 nan 0.000 0.540 322 L N 0.328 121.514 121.223 -0.061 0.000 2.351 322 L HA -0.070 4.270 4.340 -0.000 0.000 0.220 322 L C 2.409 179.260 176.870 -0.032 0.000 1.127 322 L CA 1.730 56.551 54.840 -0.032 0.000 0.786 322 L CB -0.890 41.151 42.059 -0.030 0.000 0.914 322 L HN 0.849 nan 8.230 nan 0.000 0.443 323 Q N -1.660 118.089 119.800 -0.086 0.000 2.245 323 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 323 Q C 1.751 177.775 176.000 0.040 0.000 0.955 323 Q CA 1.339 57.107 55.803 -0.058 0.000 0.870 323 Q CB -0.065 28.603 28.738 -0.117 0.000 0.945 323 Q HN 0.764 nan 8.270 nan 0.000 0.461 324 H N -1.351 117.700 119.070 -0.030 0.000 2.431 324 H HA 0.127 4.683 4.556 -0.000 0.000 0.295 324 H C 1.978 177.295 175.328 -0.018 0.000 1.038 324 H CA 0.420 56.419 56.048 -0.083 0.000 1.360 324 H CB 0.343 30.051 29.762 -0.089 0.000 1.433 324 H HN 0.337 nan 8.280 nan 0.000 0.536 325 A N 1.287 124.193 122.820 0.144 0.000 1.972 325 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 325 A C 2.076 179.749 177.584 0.149 0.000 1.169 325 A CA 1.293 53.416 52.037 0.143 0.000 0.635 325 A CB -0.103 18.926 19.000 0.049 0.000 0.810 325 A HN 0.305 nan 8.150 nan 0.000 0.446 326 E N 0.147 120.395 120.200 0.080 0.000 2.007 326 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 326 E C 2.110 178.732 176.600 0.036 0.000 0.999 326 E CA 1.209 57.634 56.400 0.041 0.000 0.811 326 E CB -0.446 29.267 29.700 0.021 0.000 0.762 326 E HN 0.534 nan 8.360 nan 0.000 0.450 327 I N 1.095 121.690 120.570 0.043 0.000 2.151 327 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 327 I C 2.438 178.570 176.117 0.025 0.000 1.080 327 I CA 1.111 62.416 61.300 0.009 0.000 1.339 327 I CB -1.414 36.565 38.000 -0.035 0.000 1.039 327 I HN 0.049 nan 8.210 nan 0.000 0.409 328 F N 2.070 121.975 119.950 -0.074 0.000 2.011 328 F HA -0.258 4.269 4.527 -0.000 0.000 0.296 328 F C 2.516 178.304 175.800 -0.020 0.000 1.144 328 F CA 1.796 59.769 58.000 -0.045 0.000 1.185 328 F CB -0.922 38.078 39.000 -0.000 0.000 0.961 328 F HN -0.085 nan 8.300 nan 0.000 0.485 329 L N 0.158 121.171 121.223 -0.350 0.000 2.089 329 L HA -0.306 4.034 4.340 -0.000 0.000 0.213 329 L C 2.591 179.299 176.870 -0.271 0.000 1.079 329 L CA 2.066 56.655 54.840 -0.417 0.000 0.758 329 L CB -0.776 41.199 42.059 -0.141 0.000 0.891 329 L HN 0.260 nan 8.230 nan 0.000 0.433 330 K N -0.405 119.904 120.400 -0.153 0.000 2.365 330 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 330 K C 1.588 178.128 176.600 -0.101 0.000 1.045 330 K CA 0.605 56.834 56.287 -0.098 0.000 0.962 330 K CB 0.145 32.613 32.500 -0.053 0.000 0.759 330 K HN 0.345 nan 8.250 nan 0.000 0.469 331 N N 0.364 118.980 118.700 -0.140 0.000 2.392 331 N HA 0.033 4.773 4.740 -0.000 0.000 0.177 331 N C 0.012 175.454 175.510 -0.114 0.000 1.066 331 N CA 0.102 53.092 53.050 -0.100 0.000 0.895 331 N CB 0.314 38.764 38.487 -0.063 0.000 0.988 331 N HN 0.086 nan 8.380 nan 0.000 0.457 332 L N 1.400 122.496 121.223 -0.211 0.000 2.525 332 L HA -0.041 4.298 4.340 -0.000 0.000 0.278 332 L C 1.372 178.222 176.870 -0.034 0.000 1.218 332 L CA 0.624 55.377 54.840 -0.145 0.000 0.878 332 L CB 0.554 42.487 42.059 -0.210 0.000 1.127 332 L HN -0.059 nan 8.230 nan 0.000 0.492 333 K N 2.032 122.446 120.400 0.024 0.000 2.474 333 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 333 K C 1.127 177.753 176.600 0.045 0.000 1.220 333 K CA -0.165 56.138 56.287 0.026 0.000 0.966 333 K CB 0.568 33.079 32.500 0.019 0.000 1.049 333 K HN 0.508 nan 8.250 nan 0.000 0.554 334 L N 0.271 121.544 121.223 0.084 0.000 2.425 334 L HA 0.352 4.692 4.340 -0.000 0.000 0.215 334 L C -0.062 176.831 176.870 0.037 0.000 1.065 334 L CA 0.610 55.478 54.840 0.047 0.000 0.842 334 L CB 0.174 42.250 42.059 0.029 0.000 1.033 334 L HN -0.062 nan 8.230 nan 0.000 0.474 335 F N 0.975 120.914 119.950 -0.020 0.000 2.410 335 F HA 0.204 4.730 4.527 -0.000 0.000 0.334 335 F C 0.772 176.562 175.800 -0.016 0.000 1.134 335 F CA 0.310 58.305 58.000 -0.008 0.000 1.227 335 F CB 0.935 39.926 39.000 -0.015 0.000 1.194 335 F HN -0.199 nan 8.300 nan 0.000 0.571 336 T N 4.061 118.713 114.554 0.164 0.000 2.797 336 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 336 T C -0.244 174.514 174.700 0.097 0.000 0.991 336 T CA -0.687 61.471 62.100 0.097 0.000 0.979 336 T CB 0.722 69.627 68.868 0.063 0.000 0.943 336 T HN 0.283 nan 8.240 nan 0.000 0.444 337 L N 3.451 124.707 121.223 0.055 0.000 2.433 337 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 337 L C 0.446 177.337 176.870 0.035 0.000 1.120 337 L CA -0.287 54.573 54.840 0.034 0.000 0.879 337 L CB -0.480 41.582 42.059 0.006 0.000 1.232 337 L HN 0.681 nan 8.230 nan 0.000 0.454 338 A N 2.717 125.558 122.820 0.035 0.000 2.539 338 A HA 0.405 4.725 4.320 -0.000 0.000 0.296 338 A C 0.292 177.872 177.584 -0.006 0.000 1.073 338 A CA -0.577 51.471 52.037 0.018 0.000 0.700 338 A CB 1.705 20.716 19.000 0.019 0.000 1.296 338 A HN 0.682 nan 8.150 nan 0.000 0.405 339 E N 0.308 120.496 120.200 -0.020 0.000 2.474 339 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 339 E C 0.865 177.417 176.600 -0.081 0.000 1.041 339 E CA 0.734 57.116 56.400 -0.030 0.000 0.874 339 E CB 0.180 29.876 29.700 -0.006 0.000 0.914 339 E HN 0.775 nan 8.360 nan 0.000 0.498 340 S N 0.016 115.609 115.700 -0.178 0.000 2.694 340 S HA 0.581 5.050 4.470 -0.000 0.000 0.278 340 S C -0.075 174.358 174.600 -0.278 0.000 1.152 340 S CA -0.921 57.056 58.200 -0.372 0.000 1.010 340 S CB 0.964 63.575 63.200 -0.983 0.000 1.104 340 S HN 0.249 nan 8.310 nan 0.000 0.547 341 L N -4.113 116.916 121.223 -0.322 0.000 2.526 341 L HA 0.808 5.147 4.340 -0.000 0.000 0.263 341 L C 0.084 176.888 176.870 -0.110 0.000 0.943 341 L CA -0.526 54.232 54.840 -0.136 0.000 0.859 341 L CB 1.284 43.330 42.059 -0.021 0.000 1.313 341 L HN 1.055 nan 8.230 nan 0.000 0.406 342 G N 1.327 110.102 108.800 -0.043 0.000 2.901 342 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.194 342 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.194 342 G C 0.469 175.424 174.900 0.090 0.000 1.020 342 G CA -0.087 45.020 45.100 0.012 0.000 0.787 342 G HN 1.185 nan 8.290 nan 0.000 0.477 343 G N -0.080 108.766 108.800 0.077 0.000 2.590 343 G HA2 0.357 4.317 3.960 -0.000 0.000 0.276 343 G HA3 0.357 4.317 3.960 -0.000 0.000 0.276 343 G C 0.668 175.731 174.900 0.271 0.000 1.337 343 G CA 0.206 45.349 45.100 0.072 0.000 1.030 343 G HN 0.125 nan 8.290 nan 0.000 0.534 344 F N -0.191 119.831 119.950 0.119 0.000 2.789 344 F HA 0.233 4.760 4.527 -0.000 0.000 0.300 344 F C 1.363 177.177 175.800 0.023 0.000 1.132 344 F CA -0.127 57.908 58.000 0.057 0.000 1.404 344 F CB -0.237 38.773 39.000 0.016 0.000 1.114 344 F HN 0.292 nan 8.300 nan 0.000 0.584 345 E N -0.504 119.817 120.200 0.201 0.000 2.191 345 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 345 E C -0.174 176.431 176.600 0.009 0.000 0.972 345 E CA -0.495 55.948 56.400 0.071 0.000 0.804 345 E CB 1.228 30.966 29.700 0.063 0.000 1.110 345 E HN -0.176 nan 8.360 nan 0.000 0.394 346 S N 2.885 118.491 115.700 -0.157 0.000 2.488 346 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 346 S C -0.095 174.427 174.600 -0.130 0.000 1.259 346 S CA -0.328 57.681 58.200 -0.318 0.000 1.061 346 S CB -0.010 62.552 63.200 -1.062 0.000 0.910 346 S HN 0.282 nan 8.310 nan 0.000 0.491 347 L N 2.426 123.719 121.223 0.117 0.000 2.334 347 L HA 0.871 5.211 4.340 -0.000 0.000 0.273 347 L C 0.159 177.240 176.870 0.353 0.000 1.013 347 L CA -0.856 54.108 54.840 0.206 0.000 0.816 347 L CB 1.539 43.654 42.059 0.093 0.000 1.278 347 L HN 0.639 nan 8.230 nan 0.000 0.431 348 A N 1.728 124.701 122.820 0.254 0.000 2.384 348 A HA 0.870 5.190 4.320 -0.000 0.000 0.312 348 A C -1.037 176.585 177.584 0.063 0.000 1.113 348 A CA -0.414 51.716 52.037 0.155 0.000 0.779 348 A CB 2.267 21.304 19.000 0.062 0.000 1.307 348 A HN 0.782 nan 8.150 nan 0.000 0.436 349 E N 0.106 120.321 120.200 0.024 0.000 2.388 349 E HA 0.405 4.754 4.350 -0.000 0.000 0.281 349 E C -2.456 174.116 176.600 -0.047 0.000 1.046 349 E CA -0.625 55.770 56.400 -0.010 0.000 0.825 349 E CB 1.665 31.359 29.700 -0.011 0.000 1.243 349 E HN 0.601 nan 8.360 nan 0.000 0.438 350 L N 5.643 126.836 121.223 -0.049 0.000 2.408 350 L HA 0.431 4.771 4.340 -0.000 0.000 0.257 350 L C -2.312 174.517 176.870 -0.069 0.000 1.053 350 L CA -1.907 52.888 54.840 -0.075 0.000 0.922 350 L CB 1.350 43.379 42.059 -0.049 0.000 1.261 350 L HN 0.410 nan 8.230 nan 0.000 0.458 351 P HA -0.275 nan 4.420 nan 0.000 0.218 351 P C 1.473 178.743 177.300 -0.050 0.000 1.150 351 P CA 2.077 65.137 63.100 -0.066 0.000 0.841 351 P CB 0.266 31.907 31.700 -0.098 0.000 0.784 352 A N -0.380 122.399 122.820 -0.067 0.000 1.978 352 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 352 A C 1.699 179.272 177.584 -0.020 0.000 1.170 352 A CA 1.778 53.789 52.037 -0.043 0.000 0.636 352 A CB -1.218 17.752 19.000 -0.051 0.000 0.810 352 A HN 0.414 nan 8.150 nan 0.000 0.448 353 I N -5.610 114.948 120.570 -0.021 0.000 3.241 353 I HA 0.550 4.720 4.170 -0.000 0.000 0.333 353 I C -0.408 175.704 176.117 -0.007 0.000 1.534 353 I CA -0.364 60.930 61.300 -0.010 0.000 0.979 353 I CB 0.003 37.997 38.000 -0.010 0.000 1.497 353 I HN 0.073 nan 8.210 nan 0.000 0.530 368 G N 2.444 111.328 108.800 0.140 0.000 2.504 368 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 368 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 368 G C 0.212 175.213 174.900 0.168 0.000 1.182 368 G CA -0.703 44.514 45.100 0.195 0.000 0.894 368 G HN 0.398 nan 8.290 nan 0.000 0.521 369 I N 0.525 121.129 120.570 0.057 0.000 3.017 369 I HA -0.030 4.139 4.170 -0.000 0.000 0.310 369 I C 1.448 177.470 176.117 -0.158 0.000 1.220 369 I CA -0.013 61.053 61.300 -0.391 0.000 1.450 369 I CB -0.197 37.517 38.000 -0.478 0.000 1.317 369 I HN 0.460 nan 8.210 nan 0.000 0.570 370 S N 2.729 118.352 115.700 -0.128 0.000 2.544 370 S HA 0.027 4.497 4.470 -0.000 0.000 0.290 370 S C 0.540 175.115 174.600 -0.042 0.000 1.276 370 S CA -0.197 57.999 58.200 -0.007 0.000 1.075 370 S CB -0.075 63.204 63.200 0.132 0.000 0.849 370 S HN 0.749 nan 8.310 nan 0.000 0.494 371 D N 1.543 121.929 120.400 -0.023 0.000 2.355 371 D HA 0.020 4.660 4.640 -0.000 0.000 0.253 371 D C 0.864 177.144 176.300 -0.034 0.000 1.187 371 D CA 0.344 54.321 54.000 -0.038 0.000 0.900 371 D CB -0.098 40.689 40.800 -0.022 0.000 0.915 371 D HN 0.551 nan 8.370 nan 0.000 0.516 372 T N -0.759 113.785 114.554 -0.017 0.000 3.040 372 T HA 0.158 4.508 4.350 -0.000 0.000 0.266 372 T C 0.132 174.756 174.700 -0.128 0.000 1.005 372 T CA -0.579 61.524 62.100 0.006 0.000 0.906 372 T CB -0.150 68.787 68.868 0.116 0.000 1.082 372 T HN 0.252 nan 8.240 nan 0.000 0.531 373 L N 2.036 123.086 121.223 -0.288 0.000 2.312 373 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 373 L C -1.310 175.233 176.870 -0.544 0.000 1.070 373 L CA -0.655 53.788 54.840 -0.662 0.000 0.805 373 L CB 0.836 42.472 42.059 -0.706 0.000 1.174 373 L HN 0.119 nan 8.230 nan 0.000 0.434 374 I N 5.088 125.220 120.570 -0.729 0.000 2.533 374 I HA 0.436 4.605 4.170 -0.000 0.000 0.290 374 I C -0.602 175.268 176.117 -0.412 0.000 1.056 374 I CA -0.621 60.329 61.300 -0.583 0.000 1.057 374 I CB 2.049 39.547 38.000 -0.835 0.000 1.240 374 I HN 0.607 nan 8.210 nan 0.000 0.423 375 R N 6.957 127.344 120.500 -0.188 0.000 2.338 375 R HA 0.720 5.059 4.340 -0.000 0.000 0.317 375 R C -1.674 174.653 176.300 0.045 0.000 0.968 375 R CA -0.458 55.607 56.100 -0.059 0.000 0.849 375 R CB 1.056 31.322 30.300 -0.056 0.000 1.128 375 R HN 0.628 nan 8.270 nan 0.000 0.448 376 L N 2.087 123.391 121.223 0.136 0.000 2.334 376 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 376 L C -0.055 176.946 176.870 0.217 0.000 1.020 376 L CA -0.863 54.116 54.840 0.232 0.000 0.812 376 L CB 2.107 44.355 42.059 0.314 0.000 1.264 376 L HN 0.595 nan 8.230 nan 0.000 0.439 377 S N 1.374 117.225 115.700 0.252 0.000 2.532 377 S HA 0.378 4.848 4.470 -0.000 0.000 0.256 377 S C -0.571 174.150 174.600 0.203 0.000 1.298 377 S CA -0.546 57.758 58.200 0.174 0.000 1.166 377 S CB 0.443 63.704 63.200 0.101 0.000 1.022 377 S HN 0.279 nan 8.310 nan 0.000 0.480 378 V N 4.998 125.047 119.914 0.225 0.000 2.521 378 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 378 V C 1.475 177.721 176.094 0.253 0.000 1.034 378 V CA 0.473 62.888 62.300 0.191 0.000 1.045 378 V CB 0.615 32.554 31.823 0.193 0.000 0.974 378 V HN 0.837 nan 8.190 nan 0.000 0.480 379 G N 3.743 112.616 108.800 0.122 0.000 2.714 379 G HA2 0.450 4.410 3.960 -0.000 0.000 0.197 379 G HA3 0.450 4.410 3.960 -0.000 0.000 0.197 379 G C 0.336 175.237 174.900 0.001 0.000 1.449 379 G CA -0.743 44.468 45.100 0.185 0.000 1.065 379 G HN 0.613 nan 8.290 nan 0.000 0.575 380 L N 0.272 121.443 121.223 -0.087 0.000 2.741 380 L HA 0.283 4.623 4.340 -0.000 0.000 0.237 380 L C 0.342 177.127 176.870 -0.141 0.000 1.178 380 L CA -0.116 54.610 54.840 -0.190 0.000 0.973 380 L CB -0.148 41.719 42.059 -0.320 0.000 1.255 380 L HN 0.328 nan 8.230 nan 0.000 0.498 381 E N 0.100 120.234 120.200 -0.111 0.000 2.435 381 E HA 0.041 4.391 4.350 -0.000 0.000 0.254 381 E C -0.081 176.462 176.600 -0.094 0.000 1.289 381 E CA -0.141 56.197 56.400 -0.104 0.000 0.983 381 E CB 0.440 30.067 29.700 -0.123 0.000 1.010 381 E HN -0.005 nan 8.360 nan 0.000 0.509 382 D N 1.402 121.755 120.400 -0.080 0.000 2.417 382 D HA -0.073 4.566 4.640 -0.000 0.000 0.250 382 D C 0.928 177.189 176.300 -0.064 0.000 1.166 382 D CA 0.320 54.280 54.000 -0.066 0.000 0.881 382 D CB 0.863 41.630 40.800 -0.054 0.000 1.164 382 D HN 0.530 nan 8.370 nan 0.000 0.467 383 E N 3.027 123.192 120.200 -0.058 0.000 2.086 383 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 383 E C 1.466 178.028 176.600 -0.064 0.000 1.012 383 E CA 1.350 57.718 56.400 -0.054 0.000 0.812 383 E CB 0.169 29.842 29.700 -0.046 0.000 0.743 383 E HN 0.591 nan 8.360 nan 0.000 0.453 384 E N 0.312 120.478 120.200 -0.056 0.000 2.049 384 E HA -0.263 4.086 4.350 -0.000 0.000 0.198 384 E C 1.677 178.237 176.600 -0.067 0.000 1.007 384 E CA 1.890 58.255 56.400 -0.058 0.000 0.809 384 E CB -0.154 29.523 29.700 -0.039 0.000 0.749 384 E HN 0.324 nan 8.360 nan 0.000 0.450 385 D N 0.711 121.080 120.400 -0.052 0.000 2.123 385 D HA -0.164 4.475 4.640 -0.000 0.000 0.196 385 D C 2.219 178.500 176.300 -0.032 0.000 0.992 385 D CA 0.813 54.789 54.000 -0.040 0.000 0.833 385 D CB -0.379 40.398 40.800 -0.039 0.000 0.954 385 D HN 0.272 nan 8.370 nan 0.000 0.455 386 L N -0.079 121.121 121.223 -0.040 0.000 2.012 386 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 386 L C 2.318 179.202 176.870 0.023 0.000 1.073 386 L CA 0.619 55.481 54.840 0.036 0.000 0.748 386 L CB -0.322 41.741 42.059 0.006 0.000 0.891 386 L HN 0.068 nan 8.230 nan 0.000 0.431 387 L N -0.273 120.841 121.223 -0.181 0.000 2.017 387 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 387 L C 2.484 179.068 176.870 -0.476 0.000 1.073 387 L CA 1.665 56.169 54.840 -0.560 0.000 0.745 387 L CB -0.850 40.842 42.059 -0.612 0.000 0.894 387 L HN 0.230 nan 8.230 nan 0.000 0.432 388 E N -0.822 119.254 120.200 -0.206 0.000 2.118 388 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 388 E C 1.762 178.353 176.600 -0.015 0.000 0.992 388 E CA 1.376 57.727 56.400 -0.082 0.000 0.804 388 E CB -0.068 29.614 29.700 -0.031 0.000 0.741 388 E HN 0.484 nan 8.360 nan 0.000 0.458 389 D N 0.135 120.545 120.400 0.018 0.000 2.178 389 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 389 D C 1.827 178.184 176.300 0.095 0.000 0.974 389 D CA 0.720 54.771 54.000 0.086 0.000 0.841 389 D CB 0.102 41.009 40.800 0.178 0.000 0.953 389 D HN 0.078 nan 8.370 nan 0.000 0.478 390 L N -0.189 121.067 121.223 0.055 0.000 2.072 390 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 390 L C 2.100 179.128 176.870 0.263 0.000 1.079 390 L CA 1.211 56.126 54.840 0.125 0.000 0.752 390 L CB -0.406 41.648 42.059 -0.008 0.000 0.906 390 L HN 0.073 nan 8.230 nan 0.000 0.436 391 D N -0.466 120.051 120.400 0.196 0.000 2.097 391 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 391 D C 2.237 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