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 3i20_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.115 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 K N -2.843 117.609 120.400 0.088 0.000 10.760 2 K HA -0.233 4.087 4.320 -0.000 0.000 0.502 2 K C 1.095 177.807 176.600 0.187 0.000 0.464 2 K CA 2.291 58.651 56.287 0.121 0.000 1.813 2 K CB -1.832 30.738 32.500 0.117 0.000 0.791 2 K HN 0.909 nan 8.250 nan 0.000 1.215 3 L N 1.462 122.838 121.223 0.254 0.000 2.046 3 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 3 L C 2.498 179.464 176.870 0.159 0.000 1.077 3 L CA 2.586 57.677 54.840 0.418 0.000 0.747 3 L CB -1.599 40.840 42.059 0.634 0.000 0.896 3 L HN 0.589 nan 8.230 nan 0.000 0.432 4 H N 0.549 119.332 119.070 -0.479 0.000 2.289 4 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 4 H C 1.810 176.943 175.328 -0.326 0.000 1.091 4 H CA 2.058 57.456 56.048 -1.083 0.000 1.274 4 H CB 0.064 29.212 29.762 -1.023 0.000 1.364 4 H HN 0.321 nan 8.280 nan 0.000 0.490 5 D N -0.366 120.073 120.400 0.064 0.000 2.084 5 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 5 D C 2.162 178.536 176.300 0.124 0.000 0.990 5 D CA 1.287 55.329 54.000 0.070 0.000 0.826 5 D CB -0.971 39.851 40.800 0.037 0.000 0.971 5 D HN 0.403 nan 8.370 nan 0.000 0.453 6 Y N 0.708 121.052 120.300 0.073 0.000 2.139 6 Y HA -0.371 4.179 4.550 -0.000 0.000 0.282 6 Y C 2.338 178.273 175.900 0.059 0.000 1.179 6 Y CA 1.764 59.909 58.100 0.076 0.000 1.161 6 Y CB -0.792 37.750 38.460 0.136 0.000 0.970 6 Y HN 0.090 nan 8.280 nan 0.000 0.511 7 Y N 1.268 121.564 120.300 -0.007 0.000 2.165 7 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 7 Y C 2.015 177.847 175.900 -0.113 0.000 1.155 7 Y CA 1.896 59.945 58.100 -0.086 0.000 1.164 7 Y CB -0.206 38.301 38.460 0.078 0.000 0.978 7 Y HN 0.016 nan 8.280 nan 0.000 0.513 8 K N 0.877 121.207 120.400 -0.117 0.000 1.993 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.220 8 K C 0.154 176.618 176.600 -0.227 0.000 1.014 8 K CA 1.051 57.237 56.287 -0.169 0.000 1.028 8 K CB -1.454 31.034 32.500 -0.020 0.000 0.862 8 K HN 0.383 nan 8.250 nan 0.000 0.446 9 D N 3.140 123.455 120.400 -0.142 0.000 2.479 9 D HA -0.027 4.613 4.640 -0.000 0.000 0.257 9 D C -0.265 175.890 176.300 -0.240 0.000 1.230 9 D CA 0.594 54.508 54.000 -0.143 0.000 0.912 9 D CB -0.140 40.615 40.800 -0.075 0.000 1.130 9 D HN 0.252 nan 8.370 nan 0.000 0.515 10 E N 0.167 120.208 120.200 -0.265 0.000 8.078 10 E HA -0.167 4.183 4.350 -0.000 0.000 0.466 10 E C 0.216 176.503 176.600 -0.521 0.000 0.790 10 E CA 0.354 56.532 56.400 -0.370 0.000 1.391 10 E CB -0.290 29.136 29.700 -0.456 0.000 0.986 10 E HN 0.375 nan 8.360 nan 0.000 0.262 11 V N -0.727 118.919 119.914 -0.446 0.000 0.584 11 V HA -0.399 3.721 4.120 -0.000 0.000 0.092 11 V C 1.504 177.421 176.094 -0.294 0.000 1.858 11 V CA 2.162 64.217 62.300 -0.409 0.000 3.412 11 V CB -1.787 29.705 31.823 -0.552 0.000 0.701 11 V HN 0.848 nan 8.190 nan 0.000 0.725 12 V N 1.328 120.982 119.914 -0.432 0.000 2.358 12 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 12 V C 2.443 178.452 176.094 -0.142 0.000 1.047 12 V CA 3.568 65.693 62.300 -0.292 0.000 1.035 12 V CB -0.400 31.197 31.823 -0.376 0.000 0.658 12 V HN 0.857 nan 8.190 nan 0.000 0.452 13 K N 1.195 121.491 120.400 -0.174 0.000 2.015 13 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 13 K C 2.254 178.798 176.600 -0.093 0.000 1.052 13 K CA 2.559 58.777 56.287 -0.116 0.000 0.937 13 K CB -1.016 31.405 32.500 -0.131 0.000 0.719 13 K HN 0.420 nan 8.250 nan 0.000 0.446 14 K N 0.515 120.845 120.400 -0.117 0.000 1.991 14 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 14 K C 2.295 178.864 176.600 -0.051 0.000 1.049 14 K CA 2.051 58.286 56.287 -0.086 0.000 0.932 14 K CB -0.580 31.863 32.500 -0.096 0.000 0.717 14 K HN 0.326 nan 8.250 nan 0.000 0.441 15 L N 0.561 121.788 121.223 0.006 0.000 2.046 15 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 15 L C 2.717 179.621 176.870 0.057 0.000 1.077 15 L CA 0.947 55.853 54.840 0.111 0.000 0.747 15 L CB -0.407 41.810 42.059 0.264 0.000 0.896 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 M N -0.215 119.421 119.600 0.060 0.000 2.143 16 M HA -0.234 4.246 4.480 -0.000 0.000 0.258 16 M C 2.529 178.790 176.300 -0.064 0.000 1.071 16 M CA 2.535 57.864 55.300 0.048 0.000 1.088 16 M CB -1.410 31.224 32.600 0.057 0.000 1.360 16 M HN 0.535 nan 8.290 nan 0.000 0.404 17 T N -2.852 111.650 114.554 -0.086 0.000 2.942 17 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 17 T C 1.665 176.234 174.700 -0.219 0.000 1.062 17 T CA 0.943 62.968 62.100 -0.124 0.000 1.139 17 T CB -0.163 68.643 68.868 -0.103 0.000 0.883 17 T HN 0.414 nan 8.240 nan 0.000 0.468 18 E N 0.056 120.076 120.200 -0.300 0.000 2.110 18 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 18 E C 0.486 176.538 176.600 -0.914 0.000 0.988 18 E CA 1.051 57.078 56.400 -0.622 0.000 0.804 18 E CB -0.069 29.171 29.700 -0.767 0.000 0.745 18 E HN 0.709 nan 8.360 nan 0.000 0.458 19 F N 0.523 120.249 119.950 -0.373 0.000 2.775 19 F HA 0.110 4.637 4.527 -0.000 0.000 0.313 19 F C -0.134 175.373 175.800 -0.489 0.000 1.121 19 F CA -0.646 57.057 58.000 -0.496 0.000 1.206 19 F CB 0.090 38.580 39.000 -0.850 0.000 1.052 19 F HN -0.141 nan 8.300 nan 0.000 0.524 20 N N 0.151 118.723 118.700 -0.214 0.000 2.837 20 N HA -0.330 4.409 4.740 -0.000 0.000 0.293 20 N C -0.815 174.679 175.510 -0.026 0.000 1.035 20 N CA 0.584 53.572 53.050 -0.103 0.000 0.831 20 N CB -2.039 36.412 38.487 -0.059 0.000 0.957 20 N HN 0.262 nan 8.380 nan 0.000 0.594 21 Y N 0.524 120.874 120.300 0.084 0.000 2.330 21 Y HA 0.147 4.697 4.550 -0.000 0.000 0.341 21 Y C 2.018 177.938 175.900 0.033 0.000 1.278 21 Y CA -0.625 57.510 58.100 0.058 0.000 1.453 21 Y CB 0.251 38.742 38.460 0.051 0.000 1.342 21 Y HN 0.349 nan 8.280 nan 0.000 0.590 22 N N -0.525 118.301 118.700 0.210 0.000 2.176 22 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 22 N C 0.103 175.665 175.510 0.087 0.000 1.043 22 N CA 0.715 53.830 53.050 0.109 0.000 0.851 22 N CB -0.028 38.502 38.487 0.072 0.000 1.018 22 N HN 0.405 nan 8.380 nan 0.000 0.436 23 S N -0.180 115.559 115.700 0.064 0.000 2.651 23 S HA 0.228 4.698 4.470 -0.000 0.000 0.291 23 S C 1.170 175.790 174.600 0.035 0.000 1.141 23 S CA -0.812 57.410 58.200 0.036 0.000 1.027 23 S CB 1.730 64.934 63.200 0.007 0.000 1.043 23 S HN 0.156 nan 8.310 nan 0.000 0.530 24 V N 3.743 123.675 119.914 0.030 0.000 2.667 24 V HA -0.044 4.076 4.120 -0.000 0.000 0.252 24 V C 1.887 177.978 176.094 -0.005 0.000 1.065 24 V CA 1.316 63.636 62.300 0.033 0.000 1.083 24 V CB -0.762 31.077 31.823 0.027 0.000 0.692 24 V HN 0.854 nan 8.190 nan 0.000 0.468 25 M N 0.300 119.889 119.600 -0.018 0.000 2.337 25 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 25 M C 2.215 178.450 176.300 -0.107 0.000 1.067 25 M CA 1.974 57.255 55.300 -0.033 0.000 1.074 25 M CB -1.355 31.230 32.600 -0.025 0.000 1.395 25 M HN 0.627 nan 8.290 nan 0.000 0.431 26 Q N 0.070 119.752 119.800 -0.196 0.000 2.472 26 Q HA 0.030 4.370 4.340 -0.000 0.000 0.208 26 Q C 0.158 175.706 176.000 -0.753 0.000 0.958 26 Q CA -0.046 55.494 55.803 -0.439 0.000 0.932 26 Q CB 0.455 28.914 28.738 -0.465 0.000 1.007 26 Q HN 0.222 nan 8.270 nan 0.000 0.508 27 V N 2.597 122.288 119.914 -0.371 0.000 2.555 27 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 27 V C -2.219 173.856 176.094 -0.031 0.000 1.044 27 V CA -2.085 60.130 62.300 -0.143 0.000 1.026 27 V CB 1.019 32.913 31.823 0.117 0.000 0.981 27 V HN 0.210 nan 8.190 nan 0.000 0.480 28 P HA 0.196 nan 4.420 nan 0.000 0.267 28 P C -1.287 176.124 177.300 0.185 0.000 1.200 28 P CA 0.181 63.312 63.100 0.052 0.000 0.772 28 P CB 0.206 31.940 31.700 0.057 0.000 0.855 29 R N 0.669 121.225 120.500 0.094 0.000 2.548 29 R HA 0.527 4.867 4.340 -0.000 0.000 0.280 29 R C -1.240 174.993 176.300 -0.111 0.000 1.061 29 R CA -1.164 54.950 56.100 0.024 0.000 0.915 29 R CB 0.723 31.058 30.300 0.058 0.000 1.210 29 R HN 0.194 nan 8.270 nan 0.000 0.442 30 V N 3.257 123.035 119.914 -0.227 0.000 2.509 30 V HA -0.078 4.042 4.120 -0.000 0.000 0.297 30 V C 1.060 176.948 176.094 -0.344 0.000 1.014 30 V CA 1.229 63.309 62.300 -0.366 0.000 1.127 30 V CB 0.714 32.100 31.823 -0.728 0.000 0.925 30 V HN 1.077 nan 8.190 nan 0.000 0.480 31 E N 5.746 125.792 120.200 -0.257 0.000 2.244 31 E HA 0.169 4.519 4.350 -0.000 0.000 0.196 31 E C 0.294 176.770 176.600 -0.207 0.000 0.939 31 E CA 0.365 56.655 56.400 -0.184 0.000 0.884 31 E CB 0.376 30.008 29.700 -0.114 0.000 0.850 31 E HN 0.837 nan 8.360 nan 0.000 0.481 32 K N -0.194 120.061 120.400 -0.241 0.000 2.639 32 K HA 0.367 4.687 4.320 -0.000 0.000 0.279 32 K C -1.471 174.985 176.600 -0.241 0.000 0.976 32 K CA -0.656 55.488 56.287 -0.238 0.000 0.861 32 K CB 0.839 33.245 32.500 -0.157 0.000 1.436 32 K HN -0.050 nan 8.250 nan 0.000 0.400 33 I N 2.572 122.990 120.570 -0.254 0.000 2.382 33 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 33 I C -0.687 175.313 176.117 -0.196 0.000 1.007 33 I CA -0.732 60.443 61.300 -0.207 0.000 1.142 33 I CB 2.047 39.918 38.000 -0.215 0.000 1.289 33 I HN 0.708 nan 8.210 nan 0.000 0.453 34 T N 5.595 120.065 114.554 -0.140 0.000 2.749 34 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 34 T C -0.434 174.190 174.700 -0.126 0.000 0.970 34 T CA -0.747 61.272 62.100 -0.136 0.000 0.980 34 T CB 0.891 69.700 68.868 -0.097 0.000 0.924 34 T HN 0.314 nan 8.240 nan 0.000 0.456 35 L N 1.516 122.635 121.223 -0.174 0.000 2.325 35 L HA 0.821 5.160 4.340 -0.000 0.000 0.281 35 L C -0.403 176.391 176.870 -0.126 0.000 1.004 35 L CA -1.019 53.730 54.840 -0.152 0.000 0.823 35 L CB 0.920 42.829 42.059 -0.249 0.000 1.236 35 L HN 0.690 nan 8.230 nan 0.000 0.415 36 N N 3.054 121.703 118.700 -0.085 0.000 2.312 36 N HA 0.730 5.470 4.740 -0.000 0.000 0.296 36 N C -0.173 175.299 175.510 -0.064 0.000 1.193 36 N CA -0.811 52.193 53.050 -0.078 0.000 0.773 36 N CB 1.873 40.319 38.487 -0.069 0.000 1.435 36 N HN 0.699 nan 8.380 nan 0.000 0.484 37 M N 0.358 119.918 119.600 -0.067 0.000 3.160 37 M HA 0.380 4.860 4.480 -0.000 0.000 0.222 37 M C 0.234 176.496 176.300 -0.063 0.000 1.703 37 M CA 0.449 55.715 55.300 -0.057 0.000 1.354 37 M CB -0.333 32.232 32.600 -0.059 0.000 1.115 37 M HN 0.767 nan 8.290 nan 0.000 0.594 38 G N 1.821 110.576 108.800 -0.075 0.000 2.788 38 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.249 38 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.249 38 G C 0.188 175.035 174.900 -0.088 0.000 1.008 38 G CA 0.159 45.205 45.100 -0.090 0.000 1.220 38 G HN 0.321 nan 8.290 nan 0.000 0.506 39 V N 2.956 122.815 119.914 -0.092 0.000 2.282 39 V HA 0.160 4.280 4.120 -0.000 0.000 0.249 39 V C 2.798 178.840 176.094 -0.087 0.000 1.057 39 V CA 4.078 66.328 62.300 -0.084 0.000 1.032 39 V CB -0.646 31.122 31.823 -0.092 0.000 0.645 39 V HN 2.816 nan 8.190 nan 0.000 0.447 40 G N -0.804 107.929 108.800 -0.111 0.000 2.507 40 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 40 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 40 G C 0.824 175.680 174.900 -0.074 0.000 1.119 40 G CA 0.630 45.665 45.100 -0.108 0.000 0.664 40 G HN 0.562 nan 8.290 nan 0.000 0.516 41 E N 0.630 120.794 120.200 -0.061 0.000 2.481 41 E HA 0.475 4.825 4.350 -0.000 0.000 0.198 41 E C 2.377 178.949 176.600 -0.045 0.000 1.027 41 E CA 0.786 57.167 56.400 -0.033 0.000 0.900 41 E CB 0.098 29.786 29.700 -0.020 0.000 0.993 41 E HN 0.764 nan 8.360 nan 0.000 0.482 42 A N 1.711 124.474 122.820 -0.096 0.000 2.121 42 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 42 A C 2.213 179.716 177.584 -0.135 0.000 1.154 42 A CA 0.643 52.606 52.037 -0.123 0.000 0.679 42 A CB -0.897 17.994 19.000 -0.181 0.000 0.795 42 A HN 0.403 nan 8.150 nan 0.000 0.458 43 I N -2.953 117.542 120.570 -0.124 0.000 2.315 43 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 43 I C 2.127 178.346 176.117 0.171 0.000 1.125 43 I CA 1.625 62.985 61.300 0.100 0.000 1.392 43 I CB -0.526 37.600 38.000 0.210 0.000 1.065 43 I HN 0.219 nan 8.210 nan 0.000 0.424 44 A N 0.911 123.775 122.820 0.073 0.000 1.997 44 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 44 A C 0.608 178.215 177.584 0.038 0.000 1.458 44 A CA 0.369 52.443 52.037 0.062 0.000 0.692 44 A CB -0.446 18.579 19.000 0.042 0.000 1.145 44 A HN 0.367 nan 8.150 nan 0.000 0.515 45 D N 1.527 121.934 120.400 0.011 0.000 2.470 45 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 45 D C 1.197 177.487 176.300 -0.016 0.000 1.196 45 D CA -0.134 53.865 54.000 -0.001 0.000 0.979 45 D CB 0.866 41.661 40.800 -0.009 0.000 1.059 45 D HN 0.409 nan 8.370 nan 0.000 0.515 46 K N 2.471 122.870 120.400 -0.003 0.000 2.160 46 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 46 K C 1.398 177.982 176.600 -0.026 0.000 1.047 46 K CA 1.164 57.442 56.287 -0.015 0.000 0.930 46 K CB -0.067 32.443 32.500 0.017 0.000 0.720 46 K HN 0.276 nan 8.250 nan 0.000 0.450 47 K N 0.659 121.049 120.400 -0.017 0.000 2.366 47 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 47 K C 2.088 178.671 176.600 -0.028 0.000 1.044 47 K CA 0.201 56.477 56.287 -0.020 0.000 0.973 47 K CB -0.011 32.481 32.500 -0.013 0.000 0.767 47 K HN 0.083 nan 8.250 nan 0.000 0.475 48 L N 1.512 122.717 121.223 -0.031 0.000 2.046 48 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 48 L C 2.059 178.902 176.870 -0.045 0.000 1.077 48 L CA 1.230 56.048 54.840 -0.035 0.000 0.747 48 L CB -0.563 41.475 42.059 -0.035 0.000 0.896 48 L HN 0.263 nan 8.230 nan 0.000 0.432 49 L N -0.503 120.686 121.223 -0.056 0.000 2.046 49 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 49 L C 1.929 178.766 176.870 -0.055 0.000 1.077 49 L CA 1.834 56.634 54.840 -0.067 0.000 0.747 49 L CB -1.016 40.990 42.059 -0.088 0.000 0.896 49 L HN 0.294 nan 8.230 nan 0.000 0.432 50 D N -0.450 119.923 120.400 -0.046 0.000 2.149 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 50 D C 1.951 178.228 176.300 -0.038 0.000 0.990 50 D CA 1.057 55.034 54.000 -0.039 0.000 0.839 50 D CB -0.244 40.538 40.800 -0.030 0.000 0.948 50 D HN 0.415 nan 8.370 nan 0.000 0.460 51 N N 0.231 118.908 118.700 -0.037 0.000 2.106 51 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 51 N C 1.768 177.254 175.510 -0.039 0.000 1.029 51 N CA 1.157 54.186 53.050 -0.035 0.000 0.848 51 N CB -0.195 38.272 38.487 -0.033 0.000 1.007 51 N HN 0.121 nan 8.380 nan 0.000 0.423 52 A N 1.125 123.919 122.820 -0.044 0.000 1.940 52 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 52 A C 2.332 179.882 177.584 -0.056 0.000 1.176 52 A CA 1.902 53.910 52.037 -0.048 0.000 0.631 52 A CB -0.598 18.370 19.000 -0.053 0.000 0.814 52 A HN 0.352 nan 8.150 nan 0.000 0.446 53 A N -0.116 122.671 122.820 -0.056 0.000 1.826 53 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 53 A C 2.538 180.088 177.584 -0.056 0.000 1.212 53 A CA 2.008 54.009 52.037 -0.059 0.000 0.605 53 A CB -1.419 17.548 19.000 -0.054 0.000 0.861 53 A HN 1.255 nan 8.150 nan 0.000 0.447 54 A N -0.220 122.573 122.820 -0.046 0.000 2.067 54 A HA -0.320 4.000 4.320 -0.000 0.000 0.224 54 A C 1.683 179.240 177.584 -0.045 0.000 1.172 54 A CA 2.575 54.588 52.037 -0.040 0.000 0.662 54 A CB -0.903 18.078 19.000 -0.032 0.000 0.814 54 A HN 0.553 nan 8.150 nan 0.000 0.468 55 D N -0.360 120.010 120.400 -0.050 0.000 2.075 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 55 D C 1.867 178.113 176.300 -0.089 0.000 0.985 55 D CA 1.080 55.046 54.000 -0.056 0.000 0.834 55 D CB -0.343 40.428 40.800 -0.048 0.000 0.987 55 D HN 0.399 nan 8.370 nan 0.000 0.452 56 L N 0.420 121.581 121.223 -0.103 0.000 2.189 56 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 56 L C 2.329 179.126 176.870 -0.122 0.000 1.097 56 L CA 0.895 55.652 54.840 -0.138 0.000 0.764 56 L CB -0.359 41.622 42.059 -0.130 0.000 0.900 56 L HN 0.027 nan 8.230 nan 0.000 0.436 57 A N -0.077 122.691 122.820 -0.086 0.000 1.908 57 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 57 A C 2.464 180.014 177.584 -0.057 0.000 1.181 57 A CA 2.004 54.002 52.037 -0.066 0.000 0.627 57 A CB -0.555 18.416 19.000 -0.048 0.000 0.818 57 A HN 0.439 nan 8.150 nan 0.000 0.445 58 A N -0.497 122.290 122.820 -0.055 0.000 1.903 58 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 58 A C 2.061 179.617 177.584 -0.047 0.000 1.185 58 A CA 1.003 53.019 52.037 -0.036 0.000 0.628 58 A CB -0.493 18.494 19.000 -0.020 0.000 0.830 58 A HN 0.448 nan 8.150 nan 0.000 0.446 59 I N 0.747 121.248 120.570 -0.116 0.000 2.208 59 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 59 I C 1.242 177.314 176.117 -0.075 0.000 1.097 59 I CA 1.251 62.426 61.300 -0.209 0.000 1.363 59 I CB -0.236 37.478 38.000 -0.478 0.000 1.051 59 I HN 0.426 nan 8.210 nan 0.000 0.413 60 S N -0.097 115.540 115.700 -0.105 0.000 2.513 60 S HA 0.520 4.990 4.470 -0.000 0.000 0.299 60 S C 0.969 175.541 174.600 -0.047 0.000 1.087 60 S CA -0.283 57.863 58.200 -0.091 0.000 1.012 60 S CB 1.721 64.781 63.200 -0.234 0.000 1.044 60 S HN 0.321 nan 8.310 nan 0.000 0.485 61 G N 1.546 110.342 108.800 -0.008 0.000 2.740 61 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 61 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 61 G C 0.638 175.528 174.900 -0.016 0.000 1.156 61 G CA 1.432 46.535 45.100 0.005 0.000 0.766 61 G HN 0.714 nan 8.290 nan 0.000 0.623 62 Q N -1.826 117.951 119.800 -0.039 0.000 3.249 62 Q HA 0.332 4.672 4.340 -0.000 0.000 0.356 62 Q C -0.605 175.364 176.000 -0.052 0.000 0.851 62 Q CA -0.762 55.019 55.803 -0.038 0.000 0.846 62 Q CB 0.718 29.439 28.738 -0.028 0.000 1.530 62 Q HN 0.243 nan 8.270 nan 0.000 0.443 63 K N 2.476 122.849 120.400 -0.045 0.000 2.292 63 K HA 0.291 4.611 4.320 -0.000 0.000 0.290 63 K C -2.206 174.361 176.600 -0.055 0.000 1.083 63 K CA -1.243 55.017 56.287 -0.045 0.000 0.918 63 K CB 0.167 32.647 32.500 -0.034 0.000 1.089 63 K HN 0.110 nan 8.250 nan 0.000 0.473 64 P HA -0.124 nan 4.420 nan 0.000 0.265 64 P C -0.938 176.326 177.300 -0.059 0.000 1.187 64 P CA -0.182 62.875 63.100 -0.071 0.000 0.766 64 P CB 0.381 32.038 31.700 -0.073 0.000 0.820 65 L N 4.566 125.753 121.223 -0.061 0.000 2.295 65 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 65 L C -0.321 176.516 176.870 -0.055 0.000 1.035 65 L CA -0.658 54.151 54.840 -0.052 0.000 0.806 65 L CB 0.492 42.521 42.059 -0.050 0.000 1.214 65 L HN 0.296 nan 8.230 nan 0.000 0.426 66 I N 2.158 122.699 120.570 -0.049 0.000 2.395 66 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 66 I C -0.103 175.984 176.117 -0.049 0.000 1.023 66 I CA -0.194 61.074 61.300 -0.054 0.000 1.350 66 I CB 1.376 39.344 38.000 -0.052 0.000 1.409 66 I HN 0.802 nan 8.210 nan 0.000 0.507 67 T N 2.771 117.291 114.554 -0.057 0.000 2.772 67 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 67 T C -0.117 174.553 174.700 -0.051 0.000 0.994 67 T CA -0.985 61.086 62.100 -0.049 0.000 0.951 67 T CB 1.207 70.044 68.868 -0.052 0.000 0.933 67 T HN 0.628 nan 8.240 nan 0.000 0.447 68 K N 2.191 122.574 120.400 -0.029 0.000 2.149 68 K HA 0.614 4.934 4.320 -0.000 0.000 0.245 68 K C 0.501 177.099 176.600 -0.003 0.000 1.024 68 K CA -0.438 55.843 56.287 -0.010 0.000 0.899 68 K CB 0.169 32.683 32.500 0.023 0.000 1.038 68 K HN 0.872 nan 8.250 nan 0.000 0.496 69 A N 1.482 124.319 122.820 0.028 0.000 2.451 69 A HA 0.072 4.392 4.320 -0.000 0.000 0.266 69 A C 1.344 178.950 177.584 0.036 0.000 1.119 69 A CA -0.049 52.008 52.037 0.033 0.000 0.786 69 A CB -0.173 18.874 19.000 0.079 0.000 1.061 69 A HN 0.817 nan 8.150 nan 0.000 0.503 70 R N 0.852 121.364 120.500 0.019 0.000 2.119 70 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 70 R C 0.260 176.577 176.300 0.028 0.000 1.146 70 R CA 2.199 58.310 56.100 0.018 0.000 0.962 70 R CB -0.035 30.272 30.300 0.011 0.000 0.863 70 R HN 0.555 nan 8.270 nan 0.000 0.442 71 K N -0.952 119.472 120.400 0.040 0.000 2.546 71 K HA 0.187 4.507 4.320 -0.000 0.000 0.264 71 K C -1.818 174.817 176.600 0.058 0.000 0.937 71 K CA -0.527 55.785 56.287 0.042 0.000 0.833 71 K CB 2.158 34.679 32.500 0.035 0.000 1.378 71 K HN -0.020 nan 8.250 nan 0.000 0.432 72 S N 2.131 117.861 115.700 0.050 0.000 2.488 72 S HA 0.523 4.993 4.470 -0.000 0.000 0.278 72 S C -0.653 173.981 174.600 0.057 0.000 1.259 72 S CA -0.207 58.027 58.200 0.056 0.000 1.061 72 S CB -0.427 62.792 63.200 0.033 0.000 0.910 72 S HN 0.542 nan 8.310 nan 0.000 0.491 73 V N 2.928 122.891 119.914 0.081 0.000 2.668 73 V HA 0.805 4.925 4.120 -0.000 0.000 0.304 73 V C 0.607 176.736 176.094 0.058 0.000 1.071 73 V CA -0.449 61.891 62.300 0.068 0.000 0.894 73 V CB 0.841 32.722 31.823 0.096 0.000 1.008 73 V HN 0.833 nan 8.190 nan 0.000 0.425 74 A N 3.356 126.180 122.820 0.006 0.000 2.119 74 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 74 A C 2.096 179.642 177.584 -0.063 0.000 1.153 74 A CA 1.628 53.658 52.037 -0.012 0.000 0.692 74 A CB -0.794 18.192 19.000 -0.023 0.000 0.799 74 A HN 1.626 nan 8.150 nan 0.000 0.458 75 G N -0.744 107.961 108.800 -0.158 0.000 2.469 75 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 75 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 75 G C 1.056 175.680 174.900 -0.461 0.000 1.136 75 G CA 1.249 46.119 45.100 -0.382 0.000 0.759 75 G HN 0.556 nan 8.290 nan 0.000 0.562 76 F N -0.325 119.637 119.950 0.021 0.000 2.682 76 F HA 0.338 4.865 4.527 -0.000 0.000 0.308 76 F C 1.010 176.833 175.800 0.039 0.000 1.093 76 F CA -0.273 57.743 58.000 0.026 0.000 1.244 76 F CB 0.564 39.580 39.000 0.025 0.000 1.052 76 F HN -0.034 nan 8.300 nan 0.000 0.573 77 K N 0.950 121.445 120.400 0.158 0.000 3.291 77 K HA -0.205 4.115 4.320 -0.000 0.000 0.290 77 K C -0.332 176.366 176.600 0.164 0.000 1.235 77 K CA 0.687 57.049 56.287 0.124 0.000 0.848 77 K CB -2.527 30.040 32.500 0.112 0.000 1.295 77 K HN 0.497 nan 8.250 nan 0.000 0.497 78 I N -1.840 118.846 120.570 0.195 0.000 2.354 78 I HA 0.411 4.580 4.170 -0.000 0.000 0.292 78 I C 0.391 176.592 176.117 0.140 0.000 0.989 78 I CA -0.955 60.487 61.300 0.237 0.000 1.188 78 I CB 1.505 39.652 38.000 0.245 0.000 1.342 78 I HN 0.041 nan 8.210 nan 0.000 0.457 79 R N 3.884 124.422 120.500 0.065 0.000 2.528 79 R HA 0.243 4.583 4.340 -0.000 0.000 0.271 79 R C -0.114 176.221 176.300 0.058 0.000 1.056 79 R CA -0.620 55.471 56.100 -0.014 0.000 1.117 79 R CB 1.038 31.241 30.300 -0.162 0.000 1.085 79 R HN 0.723 nan 8.270 nan 0.000 0.530 80 Q N 0.837 120.658 119.800 0.035 0.000 2.314 80 Q HA 0.122 4.462 4.340 -0.000 0.000 0.258 80 Q C 0.175 176.212 176.000 0.061 0.000 0.954 80 Q CA 1.250 57.086 55.803 0.054 0.000 0.890 80 Q CB 1.150 29.907 28.738 0.031 0.000 1.210 80 Q HN 0.949 nan 8.270 nan 0.000 0.410 81 G N 3.725 112.573 108.800 0.080 0.000 2.143 81 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 81 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 81 G C -0.252 174.739 174.900 0.151 0.000 0.981 81 G CA 0.210 45.358 45.100 0.081 0.000 0.665 81 G HN 0.705 nan 8.290 nan 0.000 0.528 82 Y N 2.490 122.789 120.300 -0.002 0.000 2.504 82 Y HA 0.410 4.960 4.550 -0.000 0.000 0.351 82 Y C -1.594 174.300 175.900 -0.010 0.000 0.988 82 Y CA -2.503 55.595 58.100 -0.003 0.000 1.239 82 Y CB 1.227 39.689 38.460 0.003 0.000 1.128 82 Y HN 0.064 nan 8.280 nan 0.000 0.525 83 P HA -0.118 nan 4.420 nan 0.000 0.254 83 P C -0.261 176.862 177.300 -0.295 0.000 1.186 83 P CA 0.609 63.625 63.100 -0.140 0.000 0.868 83 P CB 0.447 32.090 31.700 -0.095 0.000 0.856 84 I N 2.869 123.311 120.570 -0.214 0.000 3.176 84 I HA 0.553 4.723 4.170 -0.000 0.000 0.339 84 I C 0.111 176.135 176.117 -0.154 0.000 1.505 84 I CA -0.417 60.745 61.300 -0.231 0.000 0.969 84 I CB 0.253 38.131 38.000 -0.203 0.000 1.636 84 I HN 0.485 nan 8.210 nan 0.000 0.523 85 G N 0.906 109.628 108.800 -0.131 0.000 2.352 85 G HA2 0.393 4.353 3.960 -0.000 0.000 0.305 85 G HA3 0.393 4.353 3.960 -0.000 0.000 0.305 85 G C -1.229 173.619 174.900 -0.088 0.000 1.537 85 G CA -0.302 44.736 45.100 -0.104 0.000 0.959 85 G HN 0.611 nan 8.290 nan 0.000 0.668 86 C N 0.057 119.308 119.300 -0.081 0.000 2.707 86 C HA 1.046 5.506 4.460 -0.000 0.000 0.313 86 C C -0.336 174.607 174.990 -0.079 0.000 1.209 86 C CA -0.899 58.073 59.018 -0.076 0.000 1.635 86 C CB 1.224 28.920 27.740 -0.074 0.000 2.206 86 C HN 1.411 nan 8.230 nan 0.000 0.485 87 K N 0.805 121.157 120.400 -0.080 0.000 2.495 87 K HA 0.911 5.231 4.320 -0.000 0.000 0.268 87 K C -2.060 174.480 176.600 -0.100 0.000 1.008 87 K CA -0.714 55.519 56.287 -0.089 0.000 0.882 87 K CB 2.145 34.598 32.500 -0.079 0.000 1.443 87 K HN 0.646 nan 8.250 nan 0.000 0.447 88 V N 1.204 121.046 119.914 -0.121 0.000 2.711 88 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 88 V C -1.231 174.773 176.094 -0.150 0.000 1.097 88 V CA -0.699 61.519 62.300 -0.136 0.000 0.906 88 V CB 2.288 34.010 31.823 -0.169 0.000 1.015 88 V HN 0.939 nan 8.190 nan 0.000 0.427 89 T N 6.415 120.893 114.554 -0.126 0.000 2.733 89 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 89 T C -0.456 174.158 174.700 -0.143 0.000 0.956 89 T CA -0.386 61.637 62.100 -0.129 0.000 0.987 89 T CB 0.729 69.539 68.868 -0.097 0.000 0.920 89 T HN 0.170 nan 8.240 nan 0.000 0.470 90 L N 4.384 125.497 121.223 -0.184 0.000 2.289 90 L HA 0.582 4.922 4.340 -0.000 0.000 0.285 90 L C 0.708 177.474 176.870 -0.175 0.000 1.049 90 L CA 0.048 54.777 54.840 -0.185 0.000 0.804 90 L CB 0.855 42.764 42.059 -0.250 0.000 1.195 90 L HN 0.589 nan 8.230 nan 0.000 0.428 91 R N 0.630 121.056 120.500 -0.124 0.000 3.080 91 R HA 0.658 4.998 4.340 -0.000 0.000 0.248 91 R C 0.447 176.724 176.300 -0.039 0.000 1.324 91 R CA -0.463 55.571 56.100 -0.111 0.000 1.036 91 R CB 0.473 30.736 30.300 -0.062 0.000 1.360 91 R HN 0.697 nan 8.270 nan 0.000 0.479 92 G N 1.164 109.992 108.800 0.046 0.000 2.648 92 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.357 92 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.357 92 G C 0.852 175.956 174.900 0.340 0.000 1.342 92 G CA 1.390 46.611 45.100 0.202 0.000 0.978 92 G HN 0.684 nan 8.290 nan 0.000 0.532 93 E N 0.244 120.619 120.200 0.292 0.000 2.072 93 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 93 E C 2.794 179.558 176.600 0.273 0.000 0.982 93 E CA 1.600 58.198 56.400 0.329 0.000 0.803 93 E CB -0.163 29.660 29.700 0.206 0.000 0.755 93 E HN 0.557 nan 8.360 nan 0.000 0.453 94 R N -0.071 120.526 120.500 0.161 0.000 2.105 94 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 94 R C 2.535 178.911 176.300 0.127 0.000 1.135 94 R CA 1.652 57.827 56.100 0.123 0.000 0.967 94 R CB -0.496 29.836 30.300 0.054 0.000 0.861 94 R HN 0.339 nan 8.270 nan 0.000 0.442 95 M N 0.093 119.714 119.600 0.035 0.000 2.065 95 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 95 M C 1.588 177.878 176.300 -0.017 0.000 1.071 95 M CA 1.964 57.195 55.300 -0.114 0.000 1.109 95 M CB -0.217 32.144 32.600 -0.398 0.000 1.313 95 M HN 0.146 nan 8.290 nan 0.000 0.408 96 W N 0.889 122.275 121.300 0.143 0.000 2.338 96 W HA -0.201 4.459 4.660 -0.000 0.000 0.304 96 W C 2.265 178.932 176.519 0.248 0.000 1.212 96 W CA 1.598 59.070 57.345 0.212 0.000 1.264 96 W CB -0.472 29.112 29.460 0.205 0.000 1.142 96 W HN 0.350 nan 8.180 nan 0.000 0.512 97 E N -0.498 119.952 120.200 0.417 0.000 2.058 97 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 97 E C 1.899 178.651 176.600 0.253 0.000 0.997 97 E CA 1.683 58.257 56.400 0.290 0.000 0.801 97 E CB -0.666 29.170 29.700 0.226 0.000 0.746 97 E HN 0.315 nan 8.360 nan 0.000 0.450 98 F N 0.875 120.907 119.950 0.135 0.000 2.102 98 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 98 F C 2.088 177.988 175.800 0.167 0.000 1.105 98 F CA 1.171 59.241 58.000 0.117 0.000 1.239 98 F CB -0.300 38.739 39.000 0.066 0.000 0.991 98 F HN -0.036 nan 8.300 nan 0.000 0.474 99 F N 1.740 121.784 119.950 0.157 0.000 2.087 99 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 99 F C 2.435 178.180 175.800 -0.091 0.000 1.100 99 F CA 2.236 60.241 58.000 0.008 0.000 1.226 99 F CB -1.097 37.888 39.000 -0.025 0.000 0.983 99 F HN 0.281 nan 8.300 nan 0.000 0.479 100 E N 0.346 120.536 120.200 -0.016 0.000 2.000 100 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 100 E C 2.284 178.747 176.600 -0.230 0.000 1.011 100 E CA 1.912 58.235 56.400 -0.129 0.000 0.836 100 E CB -0.330 29.383 29.700 0.021 0.000 0.778 100 E HN 0.510 nan 8.360 nan 0.000 0.462 101 R N 0.905 121.296 120.500 -0.181 0.000 2.371 101 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 101 R C 2.333 178.416 176.300 -0.362 0.000 1.132 101 R CA 0.710 56.681 56.100 -0.215 0.000 1.027 101 R CB -0.494 29.738 30.300 -0.113 0.000 0.848 101 R HN 0.277 nan 8.270 nan 0.000 0.479 102 L N 2.093 123.009 121.223 -0.511 0.000 2.023 102 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 102 L C 2.078 178.643 176.870 -0.508 0.000 1.073 102 L CA 1.783 56.281 54.840 -0.570 0.000 0.745 102 L CB -0.289 41.437 42.059 -0.555 0.000 0.900 102 L HN 0.344 nan 8.230 nan 0.000 0.435 103 I N -4.917 115.344 120.570 -0.516 0.000 3.860 103 I HA 0.025 4.195 4.170 -0.000 0.000 0.319 103 I C 1.766 177.672 176.117 -0.352 0.000 1.279 103 I CA 0.246 61.248 61.300 -0.497 0.000 1.220 103 I CB -0.385 37.282 38.000 -0.556 0.000 1.027 103 I HN 0.013 nan 8.210 nan 0.000 0.428 104 T N 2.538 116.906 114.554 -0.310 0.000 2.925 104 T HA 0.229 4.579 4.350 -0.000 0.000 0.245 104 T C 1.798 176.369 174.700 -0.215 0.000 1.025 104 T CA 1.595 63.562 62.100 -0.220 0.000 1.149 104 T CB 0.179 68.945 68.868 -0.170 0.000 0.866 104 T HN 0.554 nan 8.240 nan 0.000 0.437 105 I N -2.493 117.929 120.570 -0.246 0.000 4.864 105 I HA 0.583 4.753 4.170 -0.000 0.000 0.337 105 I C 1.936 177.873 176.117 -0.301 0.000 1.283 105 I CA -0.069 61.096 61.300 -0.226 0.000 1.350 105 I CB -0.034 37.874 38.000 -0.153 0.000 1.412 105 I HN 0.083 nan 8.210 nan 0.000 0.487 106 A N 1.630 124.210 122.820 -0.400 0.000 1.901 106 A HA 0.203 4.523 4.320 -0.000 0.000 0.210 106 A C 2.175 179.369 177.584 -0.651 0.000 1.208 106 A CA 1.083 52.776 52.037 -0.574 0.000 0.644 106 A CB -0.635 17.877 19.000 -0.813 0.000 0.863 106 A HN 0.134 nan 8.150 nan 0.000 0.454 107 V N 1.080 120.599 119.914 -0.658 0.000 2.392 107 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 107 V C -0.456 174.909 176.094 -1.215 0.000 1.059 107 V CA 2.561 64.364 62.300 -0.829 0.000 1.051 107 V CB -1.199 30.188 31.823 -0.726 0.000 0.658 107 V HN 0.362 nan 8.190 nan 0.000 0.455 108 P HA -0.145 nan 4.420 nan 0.000 0.215 108 P C 1.521 178.548 177.300 -0.455 0.000 1.157 108 P CA 1.291 64.024 63.100 -0.612 0.000 0.868 108 P CB -0.111 31.401 31.700 -0.314 0.000 0.788 109 R N -1.070 119.196 120.500 -0.390 0.000 2.357 109 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 109 R C 0.645 176.788 176.300 -0.261 0.000 1.047 109 R CA 0.066 56.001 56.100 -0.275 0.000 1.034 109 R CB -1.078 29.074 30.300 -0.246 0.000 0.875 109 R HN 0.246 nan 8.270 nan 0.000 0.473 110 I N 1.420 121.776 120.570 -0.358 0.000 2.496 110 I HA -0.070 4.100 4.170 -0.000 0.000 0.285 110 I C 0.967 177.049 176.117 -0.059 0.000 1.080 110 I CA -0.227 60.935 61.300 -0.230 0.000 1.404 110 I CB 0.501 38.341 38.000 -0.266 0.000 1.403 110 I HN 0.236 nan 8.210 nan 0.000 0.539 111 R N 4.121 124.609 120.500 -0.021 0.000 3.094 111 R HA -0.309 4.031 4.340 -0.000 0.000 0.701 111 R C 1.571 177.896 176.300 0.042 0.000 0.241 111 R CA 2.067 58.176 56.100 0.016 0.000 2.143 111 R CB -1.079 29.243 30.300 0.037 0.000 0.669 111 R HN 0.913 nan 8.270 nan 0.000 0.682 112 D N 0.262 120.697 120.400 0.059 0.000 2.149 112 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 112 D C 0.707 177.108 176.300 0.170 0.000 0.990 112 D CA 0.780 54.822 54.000 0.071 0.000 0.839 112 D CB -0.284 40.540 40.800 0.040 0.000 0.948 112 D HN 0.388 nan 8.370 nan 0.000 0.460 113 F N 0.499 120.419 119.950 -0.049 0.000 2.038 113 F HA -0.231 4.295 4.527 -0.000 0.000 0.355 113 F C 0.043 175.821 175.800 -0.037 0.000 1.120 113 F CA 0.237 58.204 58.000 -0.055 0.000 1.182 113 F CB -0.315 38.637 39.000 -0.081 0.000 1.830 113 F HN 0.098 nan 8.300 nan 0.000 0.738 114 R N 2.885 123.133 120.500 -0.420 0.000 2.509 114 R HA 0.654 4.994 4.340 -0.000 0.000 0.297 114 R C 0.721 176.710 176.300 -0.518 0.000 0.951 114 R CA -0.084 55.799 56.100 -0.361 0.000 1.103 114 R CB 0.359 30.565 30.300 -0.157 0.000 1.283 114 R HN 1.580 nan 8.270 nan 0.000 0.534 115 G N 0.474 108.707 108.800 -0.945 0.000 2.465 115 G HA2 0.049 4.009 3.960 -0.000 0.000 0.681 115 G HA3 0.049 4.009 3.960 -0.000 0.000 0.681 115 G C -1.295 173.465 174.900 -0.232 0.000 1.340 115 G CA -1.131 43.542 45.100 -0.712 0.000 0.884 115 G HN 0.001 nan 8.290 nan 0.000 0.650 116 L N 0.464 121.675 121.223 -0.021 0.000 2.475 116 L HA 0.665 5.005 4.340 -0.000 0.000 0.253 116 L C 1.476 178.521 176.870 0.292 0.000 1.198 116 L CA 0.081 55.029 54.840 0.180 0.000 0.814 116 L CB 1.334 43.518 42.059 0.208 0.000 1.134 116 L HN 0.871 nan 8.230 nan 0.000 0.478 117 S N 0.064 115.976 115.700 0.354 0.000 2.499 117 S HA 0.468 4.938 4.470 -0.000 0.000 0.279 117 S C 0.549 175.474 174.600 0.542 0.000 1.219 117 S CA -0.272 58.128 58.200 0.334 0.000 1.062 117 S CB 1.136 64.436 63.200 0.166 0.000 0.978 117 S HN 0.653 nan 8.310 nan 0.000 0.489 118 A N 4.501 127.586 122.820 0.442 0.000 2.370 118 A HA 0.317 4.637 4.320 -0.000 0.000 0.238 118 A C 1.249 178.948 177.584 0.192 0.000 1.289 118 A CA -0.059 52.138 52.037 0.266 0.000 0.885 118 A CB -0.189 18.768 19.000 -0.071 0.000 0.961 118 A HN 0.880 nan 8.150 nan 0.000 0.499 119 K N -0.225 120.263 120.400 0.146 0.000 2.355 119 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 119 K C 0.151 176.762 176.600 0.018 0.000 1.039 119 K CA 0.135 56.488 56.287 0.110 0.000 1.075 119 K CB 0.702 33.252 32.500 0.084 0.000 0.870 119 K HN 0.258 nan 8.250 nan 0.000 0.540 120 S N 1.927 117.543 115.700 -0.140 0.000 4.175 120 S HA 0.209 4.679 4.470 -0.000 0.000 0.193 120 S C -0.842 173.455 174.600 -0.505 0.000 1.373 120 S CA 0.065 58.052 58.200 -0.355 0.000 0.908 120 S CB -0.534 62.279 63.200 -0.645 0.000 1.547 120 S HN 0.055 nan 8.310 nan 0.000 0.440 121 F N 1.934 121.909 119.950 0.041 0.000 2.547 121 F HA 0.270 4.797 4.527 -0.000 0.000 0.316 121 F C 0.866 176.681 175.800 0.025 0.000 1.121 121 F CA -2.046 55.994 58.000 0.066 0.000 0.911 121 F CB 1.433 40.491 39.000 0.097 0.000 1.179 121 F HN 0.242 nan 8.300 nan 0.000 0.443 122 D N 0.777 121.316 120.400 0.232 0.000 2.392 122 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 122 D C 1.496 177.857 176.300 0.101 0.000 1.003 122 D CA 0.991 55.062 54.000 0.119 0.000 0.917 122 D CB -0.102 40.747 40.800 0.081 0.000 0.890 122 D HN 0.856 nan 8.370 nan 0.000 0.532 123 G N 0.507 109.384 108.800 0.129 0.000 2.132 123 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.234 123 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.234 123 G C 0.586 175.494 174.900 0.014 0.000 0.989 123 G CA 0.019 45.156 45.100 0.063 0.000 0.676 123 G HN 0.475 nan 8.290 nan 0.000 0.522 124 R N -0.790 119.717 120.500 0.011 0.000 2.522 124 R HA 0.419 4.759 4.340 -0.000 0.000 0.418 124 R C 1.119 177.395 176.300 -0.039 0.000 0.973 124 R CA 0.159 56.247 56.100 -0.022 0.000 1.096 124 R CB 0.405 30.703 30.300 -0.004 0.000 1.449 124 R HN 1.423 nan 8.270 nan 0.000 0.622 125 G N 1.790 110.530 108.800 -0.101 0.000 2.333 125 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 125 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 125 G C -0.649 174.267 174.900 0.026 0.000 1.059 125 G CA 0.064 45.072 45.100 -0.154 0.000 1.050 125 G HN 0.386 nan 8.290 nan 0.000 0.508 126 N N -1.509 117.324 118.700 0.222 0.000 2.277 126 N HA 0.499 5.239 4.740 -0.000 0.000 0.286 126 N C 0.022 175.871 175.510 0.565 0.000 1.140 126 N CA -0.718 52.513 53.050 0.302 0.000 0.799 126 N CB 1.701 40.275 38.487 0.144 0.000 1.596 126 N HN 0.073 nan 8.380 nan 0.000 0.473 127 Y N 1.776 122.228 120.300 0.253 0.000 2.414 127 Y HA 0.261 4.811 4.550 -0.000 0.000 0.248 127 Y C -0.071 175.808 175.900 -0.034 0.000 1.054 127 Y CA 0.883 59.002 58.100 0.032 0.000 1.156 127 Y CB -0.087 38.383 38.460 0.018 0.000 1.051 127 Y HN 0.640 nan 8.280 nan 0.000 0.485 128 S N 0.300 115.912 115.700 -0.146 0.000 2.911 128 S HA -0.042 4.428 4.470 -0.000 0.000 0.837 128 S C -0.727 173.564 174.600 -0.514 0.000 0.825 128 S CA 0.503 58.566 58.200 -0.229 0.000 1.489 128 S CB -1.983 61.123 63.200 -0.156 0.000 1.063 128 S HN 0.677 nan 8.310 nan 0.000 0.469 129 M N 1.004 120.479 119.600 -0.209 0.000 2.683 129 M HA 0.946 5.426 4.480 -0.000 0.000 0.274 129 M C -0.056 176.251 176.300 0.011 0.000 1.272 129 M CA -0.783 54.441 55.300 -0.127 0.000 0.833 129 M CB 1.719 34.359 32.600 0.067 0.000 1.708 129 M HN 0.683 nan 8.290 nan 0.000 0.463 130 G N -0.203 108.613 108.800 0.027 0.000 2.537 130 G HA2 0.617 4.577 3.960 -0.000 0.000 0.308 130 G HA3 0.617 4.577 3.960 -0.000 0.000 0.308 130 G C -0.099 174.841 174.900 0.066 0.000 1.237 130 G CA -0.419 44.708 45.100 0.046 0.000 0.968 130 G HN 1.290 nan 8.290 nan 0.000 0.481 131 V N -2.386 117.574 119.914 0.076 0.000 3.556 131 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 131 V C 0.739 176.863 176.094 0.049 0.000 1.422 131 V CA 0.041 62.383 62.300 0.069 0.000 1.038 131 V CB -0.759 31.149 31.823 0.143 0.000 0.850 131 V HN 0.833 nan 8.190 nan 0.000 0.437 132 R N 2.462 122.991 120.500 0.048 0.000 2.800 132 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 132 R C 0.170 176.493 176.300 0.038 0.000 0.855 132 R CA 1.395 57.517 56.100 0.037 0.000 0.631 132 R CB -2.212 28.105 30.300 0.029 0.000 1.386 132 R HN 1.095 nan 8.270 nan 0.000 0.519 133 E N -0.061 120.171 120.200 0.053 0.000 7.484 133 E HA -0.176 4.174 4.350 -0.000 0.000 0.215 133 E C 0.487 177.137 176.600 0.084 0.000 0.881 133 E CA 0.416 56.853 56.400 0.062 0.000 1.649 133 E CB 0.176 29.904 29.700 0.048 0.000 0.898 133 E HN 0.574 nan 8.360 nan 0.000 0.264 134 Q N 4.913 124.798 119.800 0.143 0.000 0.857 134 Q HA -0.084 4.256 4.340 -0.000 0.000 0.838 134 Q C 1.992 178.080 176.000 0.148 0.000 0.873 134 Q CA 1.513 57.471 55.803 0.258 0.000 0.887 134 Q CB -0.366 28.576 28.738 0.339 0.000 1.045 134 Q HN 0.974 nan 8.270 nan 0.000 0.217 135 I N 0.262 120.943 120.570 0.184 0.000 4.198 135 I HA -0.444 3.726 4.170 -0.000 0.000 0.096 135 I C 2.030 178.164 176.117 0.028 0.000 0.540 135 I CA 1.853 63.234 61.300 0.135 0.000 1.132 135 I CB -1.349 36.739 38.000 0.147 0.000 1.005 135 I HN 0.720 nan 8.210 nan 0.000 0.186 136 I N -0.915 119.603 120.570 -0.088 0.000 2.479 136 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 136 I C 0.793 176.684 176.117 -0.376 0.000 1.165 136 I CA 1.397 62.528 61.300 -0.281 0.000 1.422 136 I CB -0.722 37.023 38.000 -0.425 0.000 1.087 136 I HN 0.036 nan 8.210 nan 0.000 0.441 137 F N 2.689 122.612 119.950 -0.045 0.000 2.424 137 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 137 F C -1.334 174.454 175.800 -0.020 0.000 1.110 137 F CA -2.377 55.601 58.000 -0.036 0.000 1.161 137 F CB 0.346 39.349 39.000 0.005 0.000 1.115 137 F HN -0.226 nan 8.300 nan 0.000 0.507 138 P HA -0.157 nan 4.420 nan 0.000 0.219 138 P C 1.030 178.381 177.300 0.086 0.000 1.146 138 P CA 1.239 64.378 63.100 0.065 0.000 0.808 138 P CB 0.277 31.995 31.700 0.029 0.000 0.779 139 E N -0.716 119.552 120.200 0.113 0.000 2.204 139 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 139 E C 0.504 177.147 176.600 0.071 0.000 0.989 139 E CA 0.494 56.941 56.400 0.078 0.000 0.824 139 E CB -0.836 28.904 29.700 0.066 0.000 0.756 139 E HN 0.218 nan 8.360 nan 0.000 0.477 140 I N 2.284 122.915 120.570 0.101 0.000 2.494 140 I HA -0.048 4.122 4.170 -0.000 0.000 0.289 140 I C 0.002 176.176 176.117 0.095 0.000 1.106 140 I CA -0.184 61.170 61.300 0.090 0.000 1.369 140 I CB 0.148 38.221 38.000 0.121 0.000 1.410 140 I HN -0.135 nan 8.210 nan 0.000 0.523 141 D N 5.167 125.607 120.400 0.067 0.000 2.342 141 D HA -0.100 4.540 4.640 -0.000 0.000 0.260 141 D C 0.940 177.293 176.300 0.088 0.000 1.278 141 D CA 0.204 54.248 54.000 0.073 0.000 0.910 141 D CB 0.263 41.087 40.800 0.040 0.000 1.079 141 D HN 0.447 nan 8.370 nan 0.000 0.496 142 Y N 3.372 123.678 120.300 0.009 0.000 2.315 142 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 142 Y C 1.307 177.209 175.900 0.004 0.000 1.154 142 Y CA 1.617 59.722 58.100 0.007 0.000 1.229 142 Y CB 0.292 38.754 38.460 0.003 0.000 0.980 142 Y HN 0.434 nan 8.280 nan 0.000 0.540 143 D N -0.470 119.945 120.400 0.025 0.000 2.363 143 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 143 D C 1.263 177.517 176.300 -0.078 0.000 0.994 143 D CA 0.629 54.605 54.000 -0.040 0.000 0.890 143 D CB 0.149 40.970 40.800 0.035 0.000 0.906 143 D HN 0.282 nan 8.370 nan 0.000 0.530 144 K N 0.831 121.188 120.400 -0.071 0.000 2.387 144 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 144 K C 0.684 177.234 176.600 -0.083 0.000 1.030 144 K CA -0.118 56.133 56.287 -0.060 0.000 1.099 144 K CB 0.885 33.370 32.500 -0.025 0.000 0.863 144 K HN 0.086 nan 8.250 nan 0.000 0.529 145 V N -0.254 119.573 119.914 -0.145 0.000 3.484 145 V HA 0.052 4.172 4.120 -0.000 0.000 0.304 145 V C -0.007 176.014 176.094 -0.122 0.000 1.116 145 V CA 0.392 62.604 62.300 -0.147 0.000 1.187 145 V CB 0.479 32.151 31.823 -0.251 0.000 1.062 145 V HN 0.188 nan 8.190 nan 0.000 0.489 146 D N -0.097 120.250 120.400 -0.088 0.000 2.523 146 D HA 0.407 5.047 4.640 -0.000 0.000 0.269 146 D C 0.018 176.287 176.300 -0.052 0.000 1.374 146 D CA -0.151 53.809 54.000 -0.067 0.000 0.820 146 D CB 0.475 41.246 40.800 -0.048 0.000 1.211 146 D HN 0.758 nan 8.370 nan 0.000 0.502 147 R N -0.108 120.361 120.500 -0.052 0.000 3.791 147 R HA 0.083 4.423 4.340 -0.000 0.000 0.261 147 R C -0.002 176.290 176.300 -0.013 0.000 0.979 147 R CA -0.193 55.890 56.100 -0.029 0.000 1.020 147 R CB 0.127 30.414 30.300 -0.021 0.000 1.256 147 R HN -0.124 nan 8.270 nan 0.000 0.563 148 V N 1.620 121.537 119.914 0.004 0.000 2.515 148 V HA 0.001 4.121 4.120 -0.000 0.000 0.250 148 V C 1.948 178.060 176.094 0.029 0.000 1.058 148 V CA 1.941 64.258 62.300 0.028 0.000 1.064 148 V CB -0.817 31.027 31.823 0.035 0.000 0.675 148 V HN 1.013 nan 8.190 nan 0.000 0.461 149 R N 1.214 121.722 120.500 0.014 0.000 1.605 149 R HA -0.260 4.080 4.340 -0.000 0.000 0.081 149 R C 1.121 177.434 176.300 0.020 0.000 0.952 149 R CA 2.674 58.779 56.100 0.009 0.000 1.559 149 R CB -1.751 28.551 30.300 0.004 0.000 0.408 149 R HN 2.094 nan 8.270 nan 0.000 0.599 150 G N -0.612 108.214 108.800 0.042 0.000 2.814 150 G HA2 0.100 4.060 3.960 -0.000 0.000 0.677 150 G HA3 0.100 4.060 3.960 -0.000 0.000 0.677 150 G C -0.604 174.328 174.900 0.053 0.000 1.429 150 G CA 0.086 45.223 45.100 0.062 0.000 0.868 150 G HN 1.307 nan 8.290 nan 0.000 0.553 151 L N -2.420 118.852 121.223 0.082 0.000 2.510 151 L HA 1.032 5.372 4.340 -0.000 0.000 0.252 151 L C -1.119 175.793 176.870 0.070 0.000 1.091 151 L CA -0.644 54.230 54.840 0.057 0.000 0.888 151 L CB 2.210 44.296 42.059 0.045 0.000 1.507 151 L HN 0.994 nan 8.230 nan 0.000 0.407 152 D N 0.564 120.989 120.400 0.041 0.000 2.686 152 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 152 D C -0.613 175.710 176.300 0.038 0.000 1.260 152 D CA -0.163 53.864 54.000 0.045 0.000 0.910 152 D CB 1.479 42.285 40.800 0.012 0.000 1.323 152 D HN 0.758 nan 8.370 nan 0.000 0.561 153 I N -0.367 120.258 120.570 0.092 0.000 2.664 153 I HA 0.812 4.982 4.170 -0.000 0.000 0.308 153 I C 0.280 176.452 176.117 0.091 0.000 0.984 153 I CA -0.490 60.862 61.300 0.086 0.000 1.213 153 I CB 1.914 40.031 38.000 0.195 0.000 1.379 153 I HN 0.450 nan 8.210 nan 0.000 0.501 154 T N 2.723 117.316 114.554 0.065 0.000 2.956 154 T HA 0.703 5.053 4.350 -0.000 0.000 0.312 154 T C -0.886 173.860 174.700 0.077 0.000 1.151 154 T CA -0.613 61.536 62.100 0.081 0.000 1.024 154 T CB 0.934 69.814 68.868 0.020 0.000 1.140 154 T HN 0.588 nan 8.240 nan 0.000 0.473 155 I N 3.077 123.733 120.570 0.142 0.000 2.336 155 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 155 I C 0.148 176.284 176.117 0.032 0.000 0.991 155 I CA -0.688 60.642 61.300 0.051 0.000 1.227 155 I CB 2.020 40.058 38.000 0.064 0.000 1.366 155 I HN 0.685 nan 8.210 nan 0.000 0.466 156 T N 4.088 118.609 114.554 -0.055 0.000 2.756 156 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 156 T C 0.072 174.724 174.700 -0.080 0.000 0.985 156 T CA -0.588 61.486 62.100 -0.044 0.000 0.955 156 T CB 0.980 69.815 68.868 -0.055 0.000 0.930 156 T HN 0.749 nan 8.240 nan 0.000 0.451 157 T N -0.986 113.541 114.554 -0.045 0.000 2.924 157 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 157 T C 1.267 175.937 174.700 -0.050 0.000 1.045 157 T CA -0.638 61.426 62.100 -0.060 0.000 1.015 157 T CB 1.580 70.425 68.868 -0.039 0.000 1.103 157 T HN 0.422 nan 8.240 nan 0.000 0.496 158 T N -0.764 113.758 114.554 -0.053 0.000 3.194 158 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 158 T C 1.028 175.685 174.700 -0.071 0.000 1.132 158 T CA -0.036 62.032 62.100 -0.055 0.000 1.028 158 T CB -0.700 68.138 68.868 -0.049 0.000 0.976 158 T HN 1.038 nan 8.240 nan 0.000 0.535 159 A N 1.327 124.104 122.820 -0.072 0.000 2.507 159 A HA 0.408 4.728 4.320 -0.000 0.000 0.235 159 A C 1.317 178.838 177.584 -0.105 0.000 1.070 159 A CA -0.278 51.697 52.037 -0.105 0.000 0.768 159 A CB 0.379 19.306 19.000 -0.122 0.000 1.011 159 A HN 0.278 nan 8.150 nan 0.000 0.502 160 K N 0.650 120.979 120.400 -0.119 0.000 2.078 160 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 160 K C 1.058 177.602 176.600 -0.094 0.000 1.043 160 K CA 1.476 57.707 56.287 -0.094 0.000 0.960 160 K CB -0.214 32.235 32.500 -0.085 0.000 0.761 160 K HN 0.821 nan 8.250 nan 0.000 0.448 161 S N 1.077 116.705 115.700 -0.121 0.000 2.646 161 S HA 0.154 4.624 4.470 -0.000 0.000 0.276 161 S C 0.314 174.799 174.600 -0.191 0.000 1.222 161 S CA -0.489 57.638 58.200 -0.123 0.000 1.014 161 S CB 1.352 64.490 63.200 -0.104 0.000 0.991 161 S HN 0.261 nan 8.310 nan 0.000 0.533 162 D N 0.245 120.517 120.400 -0.213 0.000 2.277 162 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 162 D C 1.394 177.454 176.300 -0.400 0.000 0.962 162 D CA 0.862 54.596 54.000 -0.444 0.000 0.865 162 D CB -0.517 40.016 40.800 -0.445 0.000 0.939 162 D HN 0.698 nan 8.370 nan 0.000 0.510 163 E N 1.635 121.719 120.200 -0.193 0.000 2.113 163 E HA -0.326 4.024 4.350 -0.000 0.000 0.210 163 E C 1.675 178.213 176.600 -0.103 0.000 1.040 163 E CA 2.200 58.545 56.400 -0.092 0.000 0.847 163 E CB -0.224 29.458 29.700 -0.029 0.000 0.755 163 E HN 0.528 nan 8.360 nan 0.000 0.459 164 E N -0.702 119.364 120.200 -0.223 0.000 2.033 164 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 164 E C 2.260 178.748 176.600 -0.187 0.000 0.979 164 E CA 0.637 56.854 56.400 -0.306 0.000 0.802 164 E CB -0.541 28.907 29.700 -0.420 0.000 0.763 164 E HN 0.456 nan 8.360 nan 0.000 0.449 165 G N 1.926 110.562 108.800 -0.273 0.000 2.574 165 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.220 165 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.220 165 G C 1.574 176.310 174.900 -0.274 0.000 1.173 165 G CA 1.404 46.328 45.100 -0.292 0.000 0.772 165 G HN 0.117 nan 8.290 nan 0.000 0.585 166 R N 0.603 120.805 120.500 -0.496 0.000 2.097 166 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 166 R C 2.961 179.236 176.300 -0.041 0.000 1.135 166 R CA 2.035 57.985 56.100 -0.250 0.000 0.934 166 R CB -0.643 29.522 30.300 -0.225 0.000 0.846 166 R HN 0.306 nan 8.270 nan 0.000 0.431 167 A N 0.876 123.714 122.820 0.029 0.000 1.986 167 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 167 A C 1.995 179.703 177.584 0.207 0.000 1.171 167 A CA 1.575 53.703 52.037 0.152 0.000 0.640 167 A CB -0.743 18.448 19.000 0.318 0.000 0.811 167 A HN 0.434 nan 8.150 nan 0.000 0.451 168 L N -0.697 120.644 121.223 0.197 0.000 1.955 168 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 168 L C 2.135 179.286 176.870 0.468 0.000 1.072 168 L CA 2.004 57.026 54.840 0.304 0.000 0.755 168 L CB -1.060 41.144 42.059 0.241 0.000 0.888 168 L HN 0.252 nan 8.230 nan 0.000 0.432 169 L N 0.368 121.832 121.223 0.402 0.000 2.131 169 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 169 L C 2.701 179.960 176.870 0.649 0.000 1.092 169 L CA 1.895 57.035 54.840 0.499 0.000 0.759 169 L CB -1.651 40.426 42.059 0.031 0.000 0.903 169 L HN 0.430 nan 8.230 nan 0.000 0.435 170 A N -0.835 122.269 122.820 0.473 0.000 2.019 170 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 170 A C 2.471 180.271 177.584 0.359 0.000 1.164 170 A CA 1.592 53.877 52.037 0.414 0.000 0.644 170 A CB -0.699 18.415 19.000 0.190 0.000 0.805 170 A HN 0.390 nan 8.150 nan 0.000 0.449 171 A N -0.850 122.157 122.820 0.312 0.000 1.968 171 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 171 A C 0.687 178.376 177.584 0.175 0.000 1.169 171 A CA 0.249 52.378 52.037 0.153 0.000 0.638 171 A CB -0.418 18.583 19.000 0.002 0.000 0.812 171 A HN 0.374 nan 8.150 nan 0.000 0.446 172 F N 0.637 120.871 119.950 0.472 0.000 2.382 172 F HA 0.213 4.740 4.527 -0.000 0.000 0.331 172 F C 1.234 177.217 175.800 0.305 0.000 1.121 172 F CA -0.613 57.648 58.000 0.435 0.000 1.183 172 F CB 0.345 39.615 39.000 0.449 0.000 1.207 172 F HN 0.090 nan 8.300 nan 0.000 0.555 173 D N 0.869 121.460 120.400 0.319 0.000 2.200 173 D HA -0.314 4.326 4.640 -0.000 0.000 0.192 173 D C 0.838 177.295 176.300 0.262 0.000 1.008 173 D CA 1.248 55.363 54.000 0.192 0.000 0.872 173 D CB -0.718 40.110 40.800 0.047 0.000 0.923 173 D HN 0.390 nan 8.370 nan 0.000 0.447 174 F N 1.674 121.678 119.950 0.090 0.000 1.854 174 F HA -0.228 4.298 4.527 -0.000 0.000 0.397 174 F C -1.315 174.427 175.800 -0.096 0.000 0.907 174 F CA -0.793 57.163 58.000 -0.074 0.000 0.856 174 F CB -0.033 38.942 39.000 -0.042 0.000 0.679 174 F HN -0.031 nan 8.300 nan 0.000 0.556 175 P HA -0.234 nan 4.420 nan 0.000 0.208 175 P C 0.445 177.851 177.300 0.177 0.000 0.999 175 P CA 2.273 65.367 63.100 -0.010 0.000 0.988 175 P CB -0.052 31.628 31.700 -0.033 0.000 0.745 176 F N -4.981 115.101 119.950 0.220 0.000 2.183 176 F HA -0.243 4.284 4.527 -0.000 0.000 0.318 176 F C 1.379 177.218 175.800 0.065 0.000 0.132 176 F CA -0.095 58.025 58.000 0.200 0.000 0.912 176 F CB -0.932 38.208 39.000 0.233 0.000 4.135 176 F HN -0.029 nan 8.300 nan 0.000 0.137 177 R N 0.000 120.688 120.500 0.313 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.184 56.100 0.139 0.000 0.921 177 R CB 0.000 30.370 30.300 0.117 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535