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 2z2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGANYART RHNLGFVVAD LLAARLGAKF KAHKRSGAEV DATA SEQUENCE ATGRSAGRSL VLAKPRCYMN ESGRQIGPLA KFYSVAPANI IVIHDDLDLE DATA SEQUENCE FGRIRLKIGG GEGGHNGLRS VVAALGTKDF QRVRIGIGRP PGRKDPAAFV DATA SEQUENCE LENFTPAERA EVPTICEQAA DATELLIEQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 0.826 123.647 122.820 0.003 0.000 1.930 2 A HA 0.057 4.373 4.320 -0.008 0.000 0.217 2 A C 0.725 178.313 177.584 0.007 0.000 1.175 2 A CA 1.263 53.303 52.037 0.004 0.000 0.627 2 A CB -1.001 18.001 19.000 0.003 0.000 0.815 2 A HN 0.736 nan 8.150 nan 0.000 0.443 3 E N 1.588 121.792 120.200 0.008 0.000 2.417 3 E HA 0.198 4.543 4.350 -0.008 0.000 0.261 3 E C -2.235 174.372 176.600 0.012 0.000 1.000 3 E CA -1.371 55.036 56.400 0.012 0.000 0.919 3 E CB 0.295 30.003 29.700 0.013 0.000 0.955 3 E HN 0.422 nan 8.360 nan 0.000 0.455 4 P HA 0.053 nan 4.420 nan 0.000 0.272 4 P C -0.948 176.353 177.300 0.001 0.000 1.230 4 P CA -0.364 62.743 63.100 0.012 0.000 0.788 4 P CB 0.731 32.455 31.700 0.039 0.000 0.949 5 L N 2.009 123.219 121.223 -0.022 0.000 2.362 5 L HA 0.412 4.747 4.340 -0.008 0.000 0.275 5 L C -0.499 176.336 176.870 -0.059 0.000 0.998 5 L CA -0.658 54.166 54.840 -0.026 0.000 0.820 5 L CB 1.357 43.403 42.059 -0.022 0.000 1.270 5 L HN 0.245 nan 8.230 nan 0.000 0.415 6 L N 5.525 126.720 121.223 -0.047 0.000 2.294 6 L HA 0.616 4.951 4.340 -0.008 0.000 0.283 6 L C -1.020 175.819 176.870 -0.051 0.000 1.015 6 L CA -0.233 54.561 54.840 -0.077 0.000 0.831 6 L CB 1.470 43.492 42.059 -0.062 0.000 1.217 6 L HN 0.306 nan 8.230 nan 0.000 0.420 7 V N 6.283 126.165 119.914 -0.054 0.000 2.333 7 V HA 0.456 4.571 4.120 -0.008 0.000 0.274 7 V C -0.226 175.860 176.094 -0.013 0.000 1.028 7 V CA -0.566 61.721 62.300 -0.022 0.000 0.851 7 V CB 1.484 33.299 31.823 -0.014 0.000 1.000 7 V HN 0.512 nan 8.190 nan 0.000 0.456 8 V N 4.120 124.026 119.914 -0.014 0.000 2.417 8 V HA 0.697 4.812 4.120 -0.008 0.000 0.291 8 V C 0.733 176.844 176.094 0.029 0.000 1.024 8 V CA -0.438 61.857 62.300 -0.010 0.000 0.861 8 V CB 1.751 33.540 31.823 -0.057 0.000 0.985 8 V HN 0.890 nan 8.190 nan 0.000 0.436 9 G N 4.757 113.594 108.800 0.062 0.000 2.332 9 G HA2 0.657 4.612 3.960 -0.008 0.000 0.310 9 G HA3 0.657 4.612 3.960 -0.008 0.000 0.310 9 G C -0.731 174.322 174.900 0.255 0.000 1.123 9 G CA -0.514 44.669 45.100 0.139 0.000 0.873 9 G HN 0.589 nan 8.290 nan 0.000 0.460 10 L N 1.533 122.868 121.223 0.187 0.000 2.375 10 L HA 0.890 5.226 4.340 -0.008 0.000 0.268 10 L C 0.861 177.625 176.870 -0.177 0.000 1.058 10 L CA -0.330 54.562 54.840 0.087 0.000 0.803 10 L CB 1.809 43.856 42.059 -0.019 0.000 1.212 10 L HN 0.802 nan 8.230 nan 0.000 0.451 11 G N 0.778 109.196 108.800 -0.637 0.000 2.315 11 G HA2 0.101 4.057 3.960 -0.008 0.000 0.294 11 G HA3 0.101 4.057 3.960 -0.008 0.000 0.294 11 G C -2.039 172.186 174.900 -1.125 0.000 1.300 11 G CA -0.740 43.632 45.100 -1.213 0.000 0.843 11 G HN 0.411 nan 8.290 nan 0.000 0.527 12 N N 0.655 118.829 118.700 -0.877 0.000 2.361 12 N HA 0.625 5.360 4.740 -0.008 0.000 0.302 12 N C -2.698 172.613 175.510 -0.332 0.000 1.074 12 N CA -0.943 51.776 53.050 -0.551 0.000 0.850 12 N CB 2.325 40.481 38.487 -0.551 0.000 1.228 12 N HN 0.138 nan 8.380 nan 0.000 0.491 13 P HA 0.341 nan 4.420 nan 0.000 0.274 13 P C -0.168 177.201 177.300 0.116 0.000 1.246 13 P CA 0.220 63.304 63.100 -0.026 0.000 0.795 13 P CB 0.564 32.147 31.700 -0.195 0.000 1.006 14 G N -0.380 108.506 108.800 0.143 0.000 2.650 14 G HA2 0.123 4.078 3.960 -0.008 0.000 0.686 14 G HA3 0.123 4.078 3.960 -0.008 0.000 0.686 14 G C 0.599 175.577 174.900 0.129 0.000 1.205 14 G CA -0.252 44.949 45.100 0.168 0.000 0.781 14 G HN 0.478 nan 8.290 nan 0.000 0.648 15 A N 0.837 123.690 122.820 0.056 0.000 1.968 15 A HA 0.028 4.343 4.320 -0.008 0.000 0.217 15 A C 2.174 179.734 177.584 -0.040 0.000 1.169 15 A CA 2.066 54.115 52.037 0.021 0.000 0.638 15 A CB -0.325 18.678 19.000 0.006 0.000 0.812 15 A HN 0.752 nan 8.150 nan 0.000 0.446 16 N N -0.999 117.612 118.700 -0.148 0.000 2.364 16 N HA -0.131 4.604 4.740 -0.008 0.000 0.183 16 N C 0.807 176.067 175.510 -0.416 0.000 1.022 16 N CA 1.363 54.209 53.050 -0.340 0.000 0.883 16 N CB -0.405 37.753 38.487 -0.548 0.000 0.965 16 N HN 0.752 nan 8.380 nan 0.000 0.438 17 Y N -0.125 120.182 120.300 0.011 0.000 2.449 17 Y HA 0.376 4.921 4.550 -0.008 0.000 0.254 17 Y C 2.082 177.977 175.900 -0.008 0.000 1.140 17 Y CA -0.191 57.902 58.100 -0.012 0.000 1.272 17 Y CB 0.078 38.523 38.460 -0.026 0.000 1.114 17 Y HN -0.052 nan 8.280 nan 0.000 0.525 18 A N 1.026 123.926 122.820 0.133 0.000 1.986 18 A HA -0.212 4.103 4.320 -0.008 0.000 0.220 18 A C 1.927 179.584 177.584 0.121 0.000 1.171 18 A CA 1.703 53.816 52.037 0.127 0.000 0.640 18 A CB -0.363 18.697 19.000 0.100 0.000 0.811 18 A HN 0.446 nan 8.150 nan 0.000 0.451 19 R N -0.265 120.296 120.500 0.102 0.000 2.546 19 R HA 0.124 4.459 4.340 -0.008 0.000 0.320 19 R C -0.095 176.285 176.300 0.133 0.000 1.021 19 R CA 0.474 56.655 56.100 0.136 0.000 1.088 19 R CB 0.291 30.660 30.300 0.115 0.000 1.278 19 R HN 0.592 nan 8.270 nan 0.000 0.557 20 T N -2.355 112.239 114.554 0.065 0.000 2.899 20 T HA 0.236 4.581 4.350 -0.008 0.000 0.284 20 T C 1.242 175.858 174.700 -0.140 0.000 1.004 20 T CA -0.817 61.237 62.100 -0.077 0.000 1.043 20 T CB 1.880 70.744 68.868 -0.007 0.000 1.013 20 T HN 0.047 nan 8.240 nan 0.000 0.518 21 R N -0.080 120.098 120.500 -0.538 0.000 2.119 21 R HA -0.183 4.152 4.340 -0.008 0.000 0.246 21 R C 1.814 178.105 176.300 -0.016 0.000 1.146 21 R CA 1.723 57.518 56.100 -0.509 0.000 0.962 21 R CB -0.705 29.111 30.300 -0.806 0.000 0.863 21 R HN 0.690 nan 8.270 nan 0.000 0.442 22 H N -0.050 118.915 119.070 -0.175 0.000 2.563 22 H HA 0.044 4.596 4.556 -0.007 0.000 0.272 22 H C 0.489 175.758 175.328 -0.098 0.000 1.005 22 H CA 0.642 56.616 56.048 -0.124 0.000 1.171 22 H CB -0.081 29.559 29.762 -0.204 0.000 1.351 22 H HN 0.105 nan 8.280 nan 0.000 0.602 23 N N -1.135 117.569 118.700 0.006 0.000 2.171 23 N HA 0.107 4.843 4.740 -0.008 0.000 0.212 23 N C 1.355 176.904 175.510 0.065 0.000 1.184 23 N CA -0.044 52.956 53.050 -0.084 0.000 0.888 23 N CB 0.369 38.817 38.487 -0.065 0.000 1.038 23 N HN 0.216 nan 8.380 nan 0.000 0.517 24 L N -0.345 120.963 121.223 0.142 0.000 2.137 24 L HA -0.152 4.183 4.340 -0.008 0.000 0.213 24 L C 2.243 179.195 176.870 0.136 0.000 1.085 24 L CA 1.566 56.503 54.840 0.161 0.000 0.760 24 L CB -0.645 41.518 42.059 0.173 0.000 0.893 24 L HN 0.285 nan 8.230 nan 0.000 0.434 25 G N -0.698 108.182 108.800 0.133 0.000 2.422 25 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.218 25 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.218 25 G C 1.350 176.407 174.900 0.261 0.000 1.146 25 G CA 0.327 45.524 45.100 0.161 0.000 0.769 25 G HN 0.161 nan 8.290 nan 0.000 0.547 26 F N 0.856 120.800 119.950 -0.010 0.000 2.146 26 F HA -0.024 4.498 4.527 -0.009 0.000 0.298 26 F C 2.894 178.681 175.800 -0.021 0.000 1.096 26 F CA 0.232 58.204 58.000 -0.047 0.000 1.275 26 F CB -0.779 38.188 39.000 -0.056 0.000 1.008 26 F HN -0.015 nan 8.300 nan 0.000 0.480 27 V N -0.749 119.293 119.914 0.212 0.000 2.261 27 V HA -0.276 3.840 4.120 -0.008 0.000 0.246 27 V C 2.430 178.576 176.094 0.087 0.000 1.047 27 V CA 1.572 63.947 62.300 0.124 0.000 1.015 27 V CB -1.049 30.841 31.823 0.112 0.000 0.642 27 V HN 0.129 nan 8.190 nan 0.000 0.446 28 V N 0.368 120.333 119.914 0.085 0.000 2.407 28 V HA -0.257 3.858 4.120 -0.008 0.000 0.248 28 V C 2.687 178.823 176.094 0.069 0.000 1.055 28 V CA 1.985 64.321 62.300 0.060 0.000 1.049 28 V CB -1.100 30.751 31.823 0.047 0.000 0.662 28 V HN 0.567 nan 8.190 nan 0.000 0.455 29 A N -0.475 122.397 122.820 0.086 0.000 1.969 29 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 29 A C 1.982 179.671 177.584 0.175 0.000 1.169 29 A CA 1.800 53.906 52.037 0.116 0.000 0.635 29 A CB -0.459 18.585 19.000 0.072 0.000 0.810 29 A HN 0.528 nan 8.150 nan 0.000 0.445 30 D N -0.290 120.180 120.400 0.116 0.000 2.224 30 D HA -0.032 4.604 4.640 -0.008 0.000 0.205 30 D C 1.783 178.146 176.300 0.106 0.000 0.965 30 D CA 0.780 54.868 54.000 0.147 0.000 0.852 30 D CB -0.126 40.716 40.800 0.069 0.000 0.947 30 D HN 0.380 nan 8.370 nan 0.000 0.494 31 L N 0.249 121.513 121.223 0.069 0.000 2.056 31 L HA -0.087 4.248 4.340 -0.008 0.000 0.207 31 L C 2.519 179.407 176.870 0.030 0.000 1.078 31 L CA 0.780 55.644 54.840 0.041 0.000 0.749 31 L CB -0.429 41.646 42.059 0.027 0.000 0.901 31 L HN -0.000 nan 8.230 nan 0.000 0.433 32 L N -0.732 120.513 121.223 0.036 0.000 2.046 32 L HA -0.231 4.105 4.340 -0.008 0.000 0.208 32 L C 2.773 179.631 176.870 -0.021 0.000 1.077 32 L CA 1.247 56.093 54.840 0.009 0.000 0.747 32 L CB -0.819 41.250 42.059 0.016 0.000 0.896 32 L HN 0.297 nan 8.230 nan 0.000 0.432 33 A N -0.090 122.724 122.820 -0.010 0.000 1.898 33 A HA -0.135 4.181 4.320 -0.008 0.000 0.216 33 A C 2.527 180.068 177.584 -0.071 0.000 1.181 33 A CA 1.671 53.639 52.037 -0.116 0.000 0.620 33 A CB -0.649 18.254 19.000 -0.162 0.000 0.819 33 A HN 0.401 nan 8.150 nan 0.000 0.442 34 A N -0.150 122.665 122.820 -0.009 0.000 1.873 34 A HA -0.148 4.168 4.320 -0.008 0.000 0.215 34 A C 2.217 179.790 177.584 -0.019 0.000 1.186 34 A CA 1.466 53.499 52.037 -0.007 0.000 0.616 34 A CB -0.512 18.496 19.000 0.014 0.000 0.823 34 A HN 0.525 nan 8.150 nan 0.000 0.442 35 R N -0.590 119.900 120.500 -0.016 0.000 2.117 35 R HA -0.101 4.234 4.340 -0.008 0.000 0.243 35 R C 1.846 178.127 176.300 -0.031 0.000 1.143 35 R CA 1.586 57.674 56.100 -0.020 0.000 0.968 35 R CB -0.470 29.820 30.300 -0.016 0.000 0.863 35 R HN 0.511 nan 8.270 nan 0.000 0.444 36 L N -1.030 120.165 121.223 -0.047 0.000 2.418 36 L HA 0.120 4.455 4.340 -0.008 0.000 0.218 36 L C 1.162 177.997 176.870 -0.059 0.000 1.125 36 L CA 0.573 55.378 54.840 -0.058 0.000 0.835 36 L CB -0.022 41.987 42.059 -0.082 0.000 0.953 36 L HN 0.504 nan 8.230 nan 0.000 0.454 37 G N 0.592 109.357 108.800 -0.059 0.000 2.160 37 G HA2 -0.212 3.744 3.960 -0.008 0.000 0.244 37 G HA3 -0.212 3.744 3.960 -0.008 0.000 0.244 37 G C 0.155 175.011 174.900 -0.073 0.000 1.022 37 G CA 0.139 45.208 45.100 -0.052 0.000 0.741 37 G HN 0.500 nan 8.290 nan 0.000 0.508 38 A N -0.034 122.716 122.820 -0.116 0.000 2.324 38 A HA 0.830 5.146 4.320 -0.008 0.000 0.330 38 A C 0.332 177.790 177.584 -0.209 0.000 1.165 38 A CA -0.075 51.864 52.037 -0.164 0.000 0.813 38 A CB 1.197 20.064 19.000 -0.222 0.000 1.197 38 A HN 0.919 nan 8.150 nan 0.000 0.484 39 K N 1.731 122.026 120.400 -0.175 0.000 2.208 39 K HA 0.564 4.880 4.320 -0.008 0.000 0.247 39 K C -1.466 175.029 176.600 -0.176 0.000 0.953 39 K CA -0.424 55.783 56.287 -0.132 0.000 0.837 39 K CB 0.870 33.354 32.500 -0.027 0.000 1.131 39 K HN 0.360 nan 8.250 nan 0.000 0.431 40 F N 1.877 121.799 119.950 -0.047 0.000 2.418 40 F HA 0.305 4.828 4.527 -0.008 0.000 0.341 40 F C 0.870 176.648 175.800 -0.037 0.000 1.120 40 F CA 0.349 58.316 58.000 -0.055 0.000 1.232 40 F CB 1.039 39.987 39.000 -0.088 0.000 1.175 40 F HN 0.485 nan 8.300 nan 0.000 0.569 41 K N 1.448 121.953 120.400 0.174 0.000 2.532 41 K HA 0.757 5.073 4.320 -0.008 0.000 0.265 41 K C -1.375 175.279 176.600 0.090 0.000 0.948 41 K CA -1.127 55.218 56.287 0.097 0.000 0.842 41 K CB 1.450 33.984 32.500 0.056 0.000 1.392 41 K HN 0.613 nan 8.250 nan 0.000 0.436 42 A N 1.299 124.148 122.820 0.048 0.000 2.561 42 A HA 0.022 4.337 4.320 -0.008 0.000 0.234 42 A C -0.646 176.961 177.584 0.038 0.000 1.055 42 A CA 0.460 52.516 52.037 0.033 0.000 0.756 42 A CB -0.482 18.518 19.000 -0.001 0.000 0.986 42 A HN 0.769 nan 8.150 nan 0.000 0.505 43 H N 0.782 119.818 119.070 -0.056 0.000 2.860 43 H HA 0.385 4.937 4.556 -0.007 0.000 0.312 43 H C 0.981 176.240 175.328 -0.114 0.000 0.995 43 H CA -0.348 55.627 56.048 -0.120 0.000 1.311 43 H CB 1.101 30.797 29.762 -0.110 0.000 1.478 43 H HN 0.726 nan 8.280 nan 0.000 0.508 44 K N 3.272 123.487 120.400 -0.307 0.000 2.228 44 K HA 0.020 4.335 4.320 -0.008 0.000 0.202 44 K C 0.975 177.480 176.600 -0.159 0.000 1.051 44 K CA 0.624 56.805 56.287 -0.178 0.000 0.960 44 K CB 0.291 32.701 32.500 -0.151 0.000 0.743 44 K HN 0.368 nan 8.250 nan 0.000 0.458 45 R N 1.020 121.333 120.500 -0.311 0.000 2.340 45 R HA 0.051 4.387 4.340 -0.008 0.000 0.215 45 R C 0.886 177.231 176.300 0.075 0.000 1.017 45 R CA 0.782 56.807 56.100 -0.126 0.000 1.111 45 R CB 0.182 30.385 30.300 -0.162 0.000 1.049 45 R HN 0.538 nan 8.270 nan 0.000 0.490 46 S N -3.883 111.910 115.700 0.154 0.000 2.874 46 S HA 0.176 4.641 4.470 -0.008 0.000 0.271 46 S C 1.283 175.935 174.600 0.087 0.000 1.061 46 S CA 0.309 58.608 58.200 0.164 0.000 1.029 46 S CB 0.939 64.269 63.200 0.218 0.000 0.925 46 S HN 0.266 nan 8.310 nan 0.000 0.459 47 G N 1.588 110.437 108.800 0.081 0.000 2.194 47 G HA2 0.085 4.041 3.960 -0.008 0.000 0.236 47 G HA3 0.085 4.041 3.960 -0.008 0.000 0.236 47 G C 0.339 175.257 174.900 0.029 0.000 0.987 47 G CA 0.102 45.225 45.100 0.038 0.000 0.635 47 G HN 1.425 nan 8.290 nan 0.000 0.520 48 A N -0.006 122.839 122.820 0.043 0.000 2.247 48 A HA 0.828 5.143 4.320 -0.008 0.000 0.313 48 A C 0.284 177.885 177.584 0.027 0.000 1.109 48 A CA 0.283 52.323 52.037 0.004 0.000 0.890 48 A CB 0.606 19.594 19.000 -0.020 0.000 1.239 48 A HN 0.991 nan 8.150 nan 0.000 0.506 49 E N -0.275 119.915 120.200 -0.018 0.000 2.195 49 E HA 0.637 4.983 4.350 -0.008 0.000 0.271 49 E C -1.322 175.388 176.600 0.182 0.000 0.923 49 E CA -0.733 55.700 56.400 0.054 0.000 0.790 49 E CB 1.664 31.343 29.700 -0.035 0.000 1.155 49 E HN 0.268 nan 8.360 nan 0.000 0.402 50 V N 0.489 120.550 119.914 0.244 0.000 3.001 50 V HA 0.845 4.961 4.120 -0.008 0.000 0.314 50 V C -0.625 175.486 176.094 0.028 0.000 1.099 50 V CA -0.805 61.605 62.300 0.184 0.000 0.989 50 V CB 1.757 33.612 31.823 0.054 0.000 1.040 50 V HN 0.964 nan 8.190 nan 0.000 0.434 51 A N 1.260 123.918 122.820 -0.271 0.000 2.486 51 A HA 0.911 5.227 4.320 -0.008 0.000 0.300 51 A C -0.383 177.011 177.584 -0.316 0.000 1.048 51 A CA -0.238 51.514 52.037 -0.475 0.000 0.696 51 A CB 2.030 20.345 19.000 -1.142 0.000 1.278 51 A HN 1.099 nan 8.150 nan 0.000 0.405 52 T N -0.777 113.649 114.554 -0.213 0.000 2.908 52 T HA 0.936 5.281 4.350 -0.008 0.000 0.290 52 T C 0.164 174.785 174.700 -0.132 0.000 1.034 52 T CA -0.036 61.970 62.100 -0.157 0.000 1.010 52 T CB 1.879 70.703 68.868 -0.073 0.000 1.068 52 T HN 2.227 nan 8.240 nan 0.000 0.481 53 G N 1.077 109.812 108.800 -0.108 0.000 2.428 53 G HA2 0.597 4.552 3.960 -0.008 0.000 0.305 53 G HA3 0.597 4.552 3.960 -0.008 0.000 0.305 53 G C -1.831 173.031 174.900 -0.063 0.000 1.260 53 G CA -1.090 43.960 45.100 -0.083 0.000 0.853 53 G HN 0.799 nan 8.290 nan 0.000 0.480 54 R N -0.644 119.825 120.500 -0.052 0.000 2.795 54 R HA 0.881 5.217 4.340 -0.008 0.000 0.275 54 R C -1.376 174.902 176.300 -0.036 0.000 0.981 54 R CA -0.868 55.209 56.100 -0.039 0.000 0.917 54 R CB 1.606 31.889 30.300 -0.028 0.000 1.202 54 R HN 0.589 nan 8.270 nan 0.000 0.469 55 S N -0.342 115.341 115.700 -0.029 0.000 2.563 55 S HA 0.456 4.921 4.470 -0.008 0.000 0.279 55 S C -0.496 174.093 174.600 -0.018 0.000 1.155 55 S CA 0.225 58.410 58.200 -0.024 0.000 0.928 55 S CB 1.394 64.578 63.200 -0.027 0.000 1.107 55 S HN 0.901 nan 8.310 nan 0.000 0.462 56 A N 2.106 124.917 122.820 -0.015 0.000 2.799 56 A HA -0.012 4.303 4.320 -0.008 0.000 0.287 56 A C 1.775 179.353 177.584 -0.010 0.000 1.484 56 A CA 1.932 53.962 52.037 -0.011 0.000 0.813 56 A CB -2.187 16.807 19.000 -0.009 0.000 1.009 56 A HN 2.678 nan 8.150 nan 0.000 0.545 57 G N -2.544 106.249 108.800 -0.012 0.000 2.245 57 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.264 57 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.264 57 G C 0.291 175.185 174.900 -0.011 0.000 0.985 57 G CA 0.794 45.888 45.100 -0.010 0.000 0.625 57 G HN 1.148 nan 8.290 nan 0.000 0.536 58 R N 0.940 121.432 120.500 -0.012 0.000 2.490 58 R HA 0.476 4.812 4.340 -0.008 0.000 0.280 58 R C 0.438 176.727 176.300 -0.019 0.000 1.077 58 R CA -0.096 55.996 56.100 -0.013 0.000 1.065 58 R CB 0.932 31.224 30.300 -0.013 0.000 1.003 58 R HN 0.200 nan 8.270 nan 0.000 0.470 59 S N 2.294 117.984 115.700 -0.016 0.000 2.510 59 S HA 0.272 4.737 4.470 -0.008 0.000 0.279 59 S C -0.107 174.468 174.600 -0.041 0.000 1.284 59 S CA -0.327 57.861 58.200 -0.022 0.000 1.059 59 S CB 0.167 63.363 63.200 -0.006 0.000 0.901 59 S HN 0.293 nan 8.310 nan 0.000 0.491 60 L N 5.173 126.358 121.223 -0.063 0.000 2.365 60 L HA 0.638 4.973 4.340 -0.008 0.000 0.273 60 L C -1.166 175.613 176.870 -0.151 0.000 1.000 60 L CA -0.789 53.996 54.840 -0.092 0.000 0.819 60 L CB 2.072 44.082 42.059 -0.081 0.000 1.284 60 L HN 0.349 nan 8.230 nan 0.000 0.418 61 V N 5.179 124.975 119.914 -0.197 0.000 2.409 61 V HA 0.418 4.533 4.120 -0.008 0.000 0.290 61 V C -0.121 175.845 176.094 -0.214 0.000 1.017 61 V CA -0.438 61.676 62.300 -0.311 0.000 0.841 61 V CB 1.768 33.245 31.823 -0.576 0.000 1.003 61 V HN 0.525 nan 8.190 nan 0.000 0.426 62 L N 4.247 125.360 121.223 -0.182 0.000 2.322 62 L HA 0.974 5.310 4.340 -0.008 0.000 0.279 62 L C 0.253 177.174 176.870 0.085 0.000 1.036 62 L CA -0.312 54.491 54.840 -0.061 0.000 0.807 62 L CB 1.753 43.751 42.059 -0.101 0.000 1.226 62 L HN 0.751 nan 8.230 nan 0.000 0.433 63 A N 2.964 125.878 122.820 0.156 0.000 2.609 63 A HA 0.824 5.139 4.320 -0.008 0.000 0.291 63 A C -1.479 176.081 177.584 -0.040 0.000 1.096 63 A CA -0.775 51.345 52.037 0.137 0.000 0.684 63 A CB 1.985 20.981 19.000 -0.006 0.000 1.282 63 A HN 0.666 nan 8.150 nan 0.000 0.412 64 K N 1.036 121.309 120.400 -0.212 0.000 2.581 64 K HA 0.478 4.794 4.320 -0.008 0.000 0.249 64 K C -3.085 173.385 176.600 -0.216 0.000 0.966 64 K CA -1.604 54.450 56.287 -0.388 0.000 0.811 64 K CB 2.535 34.379 32.500 -1.095 0.000 1.223 64 K HN 0.371 nan 8.250 nan 0.000 0.438 65 P HA 0.116 nan 4.420 nan 0.000 0.270 65 P C -0.127 177.184 177.300 0.017 0.000 1.223 65 P CA -0.218 62.893 63.100 0.018 0.000 0.785 65 P CB 0.644 32.377 31.700 0.054 0.000 0.923 66 R N 0.290 120.775 120.500 -0.025 0.000 2.397 66 R HA 0.157 4.492 4.340 -0.008 0.000 0.241 66 R C 0.426 176.664 176.300 -0.103 0.000 0.914 66 R CA 0.072 56.140 56.100 -0.054 0.000 1.071 66 R CB -0.192 30.079 30.300 -0.048 0.000 1.116 66 R HN 0.626 nan 8.270 nan 0.000 0.524 67 C N -1.490 117.761 119.300 -0.081 0.000 2.352 67 C HA 0.528 4.983 4.460 -0.008 0.000 0.387 67 C C 0.498 175.353 174.990 -0.226 0.000 1.294 67 C CA -1.632 57.334 59.018 -0.088 0.000 2.137 67 C CB 0.003 27.754 27.740 0.019 0.000 2.146 67 C HN 0.112 nan 8.230 nan 0.000 0.559 68 Y N -0.057 120.227 120.300 -0.026 0.000 2.299 68 Y HA 0.309 4.855 4.550 -0.007 0.000 0.335 68 Y C 1.746 177.598 175.900 -0.081 0.000 1.287 68 Y CA -0.067 57.986 58.100 -0.078 0.000 1.424 68 Y CB 0.337 38.745 38.460 -0.087 0.000 1.326 68 Y HN 0.772 nan 8.280 nan 0.000 0.567 69 M N 1.694 121.290 119.600 -0.007 0.000 2.103 69 M HA -0.340 4.136 4.480 -0.008 0.000 0.255 69 M C 1.421 177.728 176.300 0.012 0.000 1.074 69 M CA 2.111 57.382 55.300 -0.048 0.000 1.090 69 M CB -0.802 31.747 32.600 -0.084 0.000 1.325 69 M HN 0.786 nan 8.290 nan 0.000 0.403 70 N N -0.645 118.081 118.700 0.044 0.000 2.289 70 N HA -0.127 4.609 4.740 -0.008 0.000 0.184 70 N C 0.753 176.286 175.510 0.039 0.000 1.016 70 N CA 1.264 54.340 53.050 0.043 0.000 0.872 70 N CB 0.001 38.510 38.487 0.036 0.000 0.973 70 N HN 0.404 nan 8.380 nan 0.000 0.433 71 E N -0.999 119.229 120.200 0.047 0.000 2.463 71 E HA 0.166 4.512 4.350 -0.008 0.000 0.193 71 E C 1.336 177.949 176.600 0.022 0.000 1.041 71 E CA -0.140 56.284 56.400 0.040 0.000 0.879 71 E CB 0.090 29.825 29.700 0.058 0.000 0.997 71 E HN 0.076 nan 8.360 nan 0.000 0.478 72 S N 0.047 115.753 115.700 0.010 0.000 2.369 72 S HA -0.224 4.242 4.470 -0.008 0.000 0.225 72 S C 2.078 176.664 174.600 -0.023 0.000 1.043 72 S CA 1.821 60.016 58.200 -0.009 0.000 1.074 72 S CB -0.517 62.669 63.200 -0.023 0.000 0.962 72 S HN 0.532 nan 8.310 nan 0.000 0.433 73 G N 0.599 109.381 108.800 -0.030 0.000 2.479 73 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.220 73 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.220 73 G C 1.376 176.265 174.900 -0.019 0.000 1.115 73 G CA 0.815 45.888 45.100 -0.044 0.000 0.757 73 G HN 0.555 nan 8.290 nan 0.000 0.560 74 R N -0.021 120.479 120.500 -0.001 0.000 2.193 74 R HA -0.036 4.299 4.340 -0.008 0.000 0.229 74 R C 2.310 178.619 176.300 0.014 0.000 1.110 74 R CA 1.330 57.437 56.100 0.012 0.000 0.988 74 R CB -0.050 30.262 30.300 0.020 0.000 0.871 74 R HN 0.471 nan 8.270 nan 0.000 0.458 75 Q N -0.912 118.891 119.800 0.006 0.000 2.396 75 Q HA 0.078 4.414 4.340 -0.008 0.000 0.220 75 Q C 1.963 177.963 176.000 -0.000 0.000 0.900 75 Q CA 0.345 56.154 55.803 0.011 0.000 0.925 75 Q CB 0.388 29.131 28.738 0.008 0.000 1.065 75 Q HN 0.337 nan 8.270 nan 0.000 0.535 76 I N 1.045 121.602 120.570 -0.022 0.000 2.286 76 I HA -0.148 4.018 4.170 -0.008 0.000 0.245 76 I C 2.305 178.412 176.117 -0.017 0.000 1.104 76 I CA 1.181 62.456 61.300 -0.041 0.000 1.397 76 I CB -0.470 37.474 38.000 -0.092 0.000 1.072 76 I HN 0.235 nan 8.210 nan 0.000 0.417 77 G N 1.994 110.789 108.800 -0.009 0.000 2.514 77 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.217 77 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.217 77 G C -0.754 174.173 174.900 0.044 0.000 1.198 77 G CA 0.854 45.962 45.100 0.014 0.000 0.780 77 G HN 0.309 nan 8.290 nan 0.000 0.565 78 P HA 0.070 nan 4.420 nan 0.000 0.233 78 P C 1.651 179.029 177.300 0.131 0.000 1.167 78 P CA 0.100 63.254 63.100 0.091 0.000 0.770 78 P CB 0.119 31.871 31.700 0.086 0.000 0.837 79 L N -0.437 120.838 121.223 0.086 0.000 2.209 79 L HA 0.141 4.476 4.340 -0.008 0.000 0.207 79 L C 2.153 179.158 176.870 0.226 0.000 1.094 79 L CA 1.317 56.206 54.840 0.080 0.000 0.790 79 L CB -1.442 40.603 42.059 -0.023 0.000 0.932 79 L HN -0.122 nan 8.230 nan 0.000 0.447 80 A N -0.753 122.151 122.820 0.140 0.000 1.968 80 A HA -0.196 4.120 4.320 -0.008 0.000 0.217 80 A C 2.365 180.035 177.584 0.144 0.000 1.169 80 A CA 1.595 53.715 52.037 0.137 0.000 0.638 80 A CB -0.390 18.650 19.000 0.067 0.000 0.812 80 A HN 0.431 nan 8.150 nan 0.000 0.446 81 K N -1.303 119.173 120.400 0.127 0.000 2.062 81 K HA -0.076 4.239 4.320 -0.008 0.000 0.205 81 K C 1.726 178.375 176.600 0.082 0.000 1.051 81 K CA 1.365 57.707 56.287 0.092 0.000 0.941 81 K CB -0.397 32.152 32.500 0.081 0.000 0.719 81 K HN 0.306 nan 8.250 nan 0.000 0.440 82 F N 0.504 120.447 119.950 -0.012 0.000 2.126 82 F HA -0.194 4.328 4.527 -0.009 0.000 0.299 82 F C 1.061 176.714 175.800 -0.245 0.000 1.096 82 F CA 1.593 59.515 58.000 -0.131 0.000 1.255 82 F CB -0.080 38.831 39.000 -0.149 0.000 0.997 82 F HN 0.069 nan 8.300 nan 0.000 0.479 83 Y N 0.715 121.089 120.300 0.123 0.000 2.457 83 Y HA 0.166 4.714 4.550 -0.004 0.000 0.263 83 Y C 1.262 177.149 175.900 -0.022 0.000 1.164 83 Y CA 0.209 58.323 58.100 0.023 0.000 1.274 83 Y CB -0.698 37.828 38.460 0.112 0.000 1.097 83 Y HN 0.138 nan 8.280 nan 0.000 0.523 84 S N -0.478 115.269 115.700 0.079 0.000 3.356 84 S HA -0.157 4.308 4.470 -0.008 0.000 0.376 84 S C -0.530 174.111 174.600 0.068 0.000 0.924 84 S CA 0.019 58.247 58.200 0.047 0.000 1.316 84 S CB -2.474 60.724 63.200 -0.003 0.000 0.922 84 S HN 0.093 nan 8.310 nan 0.000 0.553 85 V N 1.968 121.932 119.914 0.085 0.000 2.513 85 V HA 0.845 4.961 4.120 -0.008 0.000 0.299 85 V C 0.840 176.965 176.094 0.052 0.000 1.035 85 V CA -0.395 61.944 62.300 0.065 0.000 0.889 85 V CB 1.589 33.450 31.823 0.064 0.000 0.988 85 V HN 1.119 nan 8.190 nan 0.000 0.440 86 A N 5.698 128.545 122.820 0.044 0.000 2.340 86 A HA 0.593 4.909 4.320 -0.008 0.000 0.268 86 A C -1.527 176.093 177.584 0.059 0.000 1.100 86 A CA -1.253 50.812 52.037 0.046 0.000 0.803 86 A CB 0.315 19.338 19.000 0.039 0.000 1.043 86 A HN 0.700 nan 8.150 nan 0.000 0.488 87 P HA -0.239 nan 4.420 nan 0.000 0.216 87 P C 1.657 179.041 177.300 0.139 0.000 1.154 87 P CA 2.529 65.700 63.100 0.117 0.000 0.865 87 P CB 0.130 31.912 31.700 0.136 0.000 0.789 88 A N -0.577 122.300 122.820 0.095 0.000 1.978 88 A HA -0.210 4.106 4.320 -0.008 0.000 0.220 88 A C 1.895 179.524 177.584 0.075 0.000 1.170 88 A CA 1.785 53.869 52.037 0.077 0.000 0.636 88 A CB -1.236 17.791 19.000 0.045 0.000 0.810 88 A HN 0.169 nan 8.150 nan 0.000 0.448 89 N N -0.326 118.411 118.700 0.063 0.000 2.314 89 N HA 0.201 4.937 4.740 -0.008 0.000 0.200 89 N C -0.332 175.207 175.510 0.047 0.000 1.135 89 N CA 0.212 53.291 53.050 0.047 0.000 0.835 89 N CB 0.105 38.611 38.487 0.032 0.000 0.989 89 N HN 0.481 nan 8.380 nan 0.000 0.478 90 I N 1.497 122.110 120.570 0.072 0.000 2.331 90 I HA 0.302 4.467 4.170 -0.008 0.000 0.292 90 I C -0.061 176.106 176.117 0.083 0.000 0.998 90 I CA -0.471 60.856 61.300 0.045 0.000 1.267 90 I CB 1.164 39.168 38.000 0.007 0.000 1.386 90 I HN -0.272 nan 8.210 nan 0.000 0.476 91 I N 7.120 127.717 120.570 0.045 0.000 2.378 91 I HA 0.412 4.577 4.170 -0.008 0.000 0.291 91 I C -0.502 175.642 176.117 0.046 0.000 0.992 91 I CA -0.846 60.500 61.300 0.076 0.000 1.154 91 I CB 2.075 40.107 38.000 0.053 0.000 1.315 91 I HN 0.272 nan 8.210 nan 0.000 0.448 92 V N 7.868 127.837 119.914 0.092 0.000 2.531 92 V HA 0.559 4.675 4.120 -0.008 0.000 0.301 92 V C -0.463 175.734 176.094 0.172 0.000 1.034 92 V CA -0.398 61.937 62.300 0.058 0.000 0.865 92 V CB 1.664 33.434 31.823 -0.088 0.000 0.995 92 V HN 0.566 nan 8.190 nan 0.000 0.424 93 I N 8.749 129.393 120.570 0.123 0.000 2.365 93 I HA 0.602 4.767 4.170 -0.008 0.000 0.291 93 I C -0.066 176.137 176.117 0.143 0.000 1.004 93 I CA -0.301 61.063 61.300 0.105 0.000 1.311 93 I CB 0.885 38.921 38.000 0.060 0.000 1.401 93 I HN 0.850 nan 8.210 nan 0.000 0.491 94 H N 3.605 122.667 119.070 -0.012 0.000 3.037 94 H HA 0.352 4.903 4.556 -0.007 0.000 0.355 94 H C -1.789 173.585 175.328 0.077 0.000 1.263 94 H CA -1.134 54.897 56.048 -0.028 0.000 1.129 94 H CB 1.115 30.706 29.762 -0.284 0.000 1.861 94 H HN 0.580 nan 8.280 nan 0.000 0.546 95 D N 0.838 121.389 120.400 0.252 0.000 2.341 95 D HA 0.177 4.812 4.640 -0.008 0.000 0.245 95 D C -0.577 175.927 176.300 0.340 0.000 1.106 95 D CA -0.063 54.085 54.000 0.247 0.000 0.905 95 D CB 1.794 42.783 40.800 0.315 0.000 1.202 95 D HN 0.500 nan 8.370 nan 0.000 0.426 96 D N 1.575 122.114 120.400 0.232 0.000 2.686 96 D HA 0.139 4.774 4.640 -0.008 0.000 0.249 96 D C 1.114 177.555 176.300 0.235 0.000 1.260 96 D CA -0.557 53.600 54.000 0.261 0.000 0.910 96 D CB 1.728 42.611 40.800 0.139 0.000 1.323 96 D HN 0.290 nan 8.370 nan 0.000 0.561 97 L N 2.005 123.380 121.223 0.252 0.000 2.191 97 L HA -0.104 4.232 4.340 -0.008 0.000 0.212 97 L C 1.356 178.322 176.870 0.160 0.000 1.103 97 L CA 0.899 55.871 54.840 0.220 0.000 0.769 97 L CB 0.040 42.212 42.059 0.189 0.000 0.908 97 L HN 0.343 nan 8.230 nan 0.000 0.438 98 D N -0.286 120.199 120.400 0.142 0.000 2.349 98 D HA 0.100 4.736 4.640 -0.008 0.000 0.224 98 D C 0.244 176.599 176.300 0.091 0.000 1.029 98 D CA 0.564 54.626 54.000 0.103 0.000 0.879 98 D CB 0.382 41.237 40.800 0.092 0.000 0.906 98 D HN 0.118 nan 8.370 nan 0.000 0.528 99 L N 1.047 122.332 121.223 0.104 0.000 2.334 99 L HA 0.237 4.572 4.340 -0.008 0.000 0.276 99 L C 0.610 177.545 176.870 0.107 0.000 1.014 99 L CA -0.904 53.984 54.840 0.081 0.000 0.815 99 L CB 1.659 43.751 42.059 0.054 0.000 1.268 99 L HN -0.236 nan 8.230 nan 0.000 0.428 100 E N 1.123 121.380 120.200 0.095 0.000 2.404 100 E HA 0.034 4.379 4.350 -0.008 0.000 0.261 100 E C -0.608 176.088 176.600 0.161 0.000 1.074 100 E CA -0.397 56.085 56.400 0.137 0.000 0.917 100 E CB 0.496 30.262 29.700 0.110 0.000 0.965 100 E HN 0.350 nan 8.360 nan 0.000 0.433 101 F N 1.482 121.491 119.950 0.098 0.000 2.580 101 F HA 0.016 4.541 4.527 -0.003 0.000 0.398 101 F C 1.372 177.203 175.800 0.052 0.000 1.023 101 F CA 1.673 59.735 58.000 0.104 0.000 1.188 101 F CB -0.150 38.923 39.000 0.122 0.000 1.005 101 F HN 0.644 nan 8.300 nan 0.000 0.546 102 G N 4.468 112.839 108.800 -0.715 0.000 2.179 102 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.260 102 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.260 102 G C 0.549 175.302 174.900 -0.246 0.000 0.977 102 G CA 0.126 44.873 45.100 -0.589 0.000 0.641 102 G HN 0.824 nan 8.290 nan 0.000 0.533 103 R N 0.512 120.930 120.500 -0.137 0.000 2.216 103 R HA 0.612 4.947 4.340 -0.008 0.000 0.332 103 R C 0.267 176.525 176.300 -0.071 0.000 1.056 103 R CA -0.346 55.713 56.100 -0.069 0.000 0.901 103 R CB 0.135 30.425 30.300 -0.017 0.000 1.039 103 R HN 0.316 nan 8.270 nan 0.000 0.456 104 I N 4.763 125.291 120.570 -0.070 0.000 2.377 104 I HA 0.467 4.633 4.170 -0.008 0.000 0.293 104 I C 0.151 176.241 176.117 -0.044 0.000 0.987 104 I CA -0.835 60.425 61.300 -0.067 0.000 1.185 104 I CB 1.359 39.316 38.000 -0.072 0.000 1.341 104 I HN 0.427 nan 8.210 nan 0.000 0.455 105 R N 5.735 126.209 120.500 -0.043 0.000 2.836 105 R HA 0.744 5.079 4.340 -0.008 0.000 0.269 105 R C -1.258 175.032 176.300 -0.017 0.000 1.010 105 R CA -1.050 55.037 56.100 -0.022 0.000 0.930 105 R CB 2.132 32.427 30.300 -0.008 0.000 1.218 105 R HN 0.496 nan 8.270 nan 0.000 0.473 106 L N 0.583 121.805 121.223 -0.002 0.000 2.341 106 L HA 0.665 5.001 4.340 -0.008 0.000 0.267 106 L C -0.257 176.624 176.870 0.018 0.000 1.009 106 L CA -0.698 54.148 54.840 0.011 0.000 0.819 106 L CB 1.989 44.052 42.059 0.008 0.000 1.323 106 L HN 0.471 nan 8.230 nan 0.000 0.425 107 K N 2.163 122.580 120.400 0.028 0.000 2.636 107 K HA 0.391 4.706 4.320 -0.008 0.000 0.268 107 K C -2.146 174.452 176.600 -0.002 0.000 0.958 107 K CA -0.585 55.709 56.287 0.012 0.000 0.875 107 K CB 2.264 34.773 32.500 0.015 0.000 1.382 107 K HN 0.628 nan 8.250 nan 0.000 0.405 108 I N 3.818 124.367 120.570 -0.034 0.000 2.405 108 I HA 0.566 4.732 4.170 -0.008 0.000 0.280 108 I C 0.010 176.044 176.117 -0.137 0.000 1.027 108 I CA 0.788 62.043 61.300 -0.076 0.000 1.161 108 I CB 0.669 38.646 38.000 -0.038 0.000 1.300 108 I HN 0.944 nan 8.210 nan 0.000 0.463 109 G N 4.154 112.801 108.800 -0.255 0.000 2.472 109 G HA2 0.332 4.287 3.960 -0.008 0.000 0.205 109 G HA3 0.332 4.287 3.960 -0.008 0.000 0.205 109 G C 0.091 174.885 174.900 -0.177 0.000 1.270 109 G CA -0.325 44.623 45.100 -0.255 0.000 0.974 109 G HN 1.818 nan 8.290 nan 0.000 0.542 110 G N -1.780 106.946 108.800 -0.122 0.000 2.660 110 G HA2 0.503 4.459 3.960 -0.008 0.000 0.215 110 G HA3 0.503 4.459 3.960 -0.008 0.000 0.215 110 G C 1.104 175.962 174.900 -0.071 0.000 1.345 110 G CA 0.834 45.891 45.100 -0.072 0.000 0.877 110 G HN 2.518 nan 8.290 nan 0.000 0.549 111 G N -1.728 107.054 108.800 -0.031 0.000 2.535 111 G HA2 0.541 4.496 3.960 -0.008 0.000 0.282 111 G HA3 0.541 4.496 3.960 -0.008 0.000 0.282 111 G C 0.464 175.360 174.900 -0.007 0.000 1.350 111 G CA 0.753 45.844 45.100 -0.014 0.000 1.039 111 G HN 0.772 nan 8.290 nan 0.000 0.509 112 E N -0.888 119.325 120.200 0.022 0.000 2.476 112 E HA 0.260 4.606 4.350 -0.008 0.000 0.199 112 E C 1.455 178.115 176.600 0.099 0.000 1.021 112 E CA 0.517 56.941 56.400 0.039 0.000 0.907 112 E CB 0.548 30.285 29.700 0.061 0.000 0.974 112 E HN 0.828 nan 8.360 nan 0.000 0.489 113 G N 0.863 109.719 108.800 0.094 0.000 2.366 113 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.299 113 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.299 113 G C 1.016 176.003 174.900 0.144 0.000 1.020 113 G CA 0.520 45.692 45.100 0.120 0.000 1.026 113 G HN 0.754 nan 8.290 nan 0.000 0.512 114 G N -1.367 107.502 108.800 0.116 0.000 2.196 114 G HA2 -0.335 3.621 3.960 -0.008 0.000 0.268 114 G HA3 -0.335 3.621 3.960 -0.008 0.000 0.268 114 G C 0.306 175.295 174.900 0.149 0.000 0.975 114 G CA 1.398 46.563 45.100 0.107 0.000 0.648 114 G HN 1.851 nan 8.290 nan 0.000 0.538 115 H N 1.523 120.657 119.070 0.105 0.000 2.934 115 H HA 0.358 4.910 4.556 -0.007 0.000 0.273 115 H C 2.061 177.448 175.328 0.098 0.000 1.121 115 H CA -0.020 56.118 56.048 0.150 0.000 1.451 115 H CB 0.357 30.201 29.762 0.136 0.000 1.469 115 H HN 0.304 nan 8.280 nan 0.000 0.476 116 N N 3.547 122.359 118.700 0.186 0.000 2.272 116 N HA -0.153 4.582 4.740 -0.008 0.000 0.185 116 N C 1.871 177.496 175.510 0.191 0.000 1.014 116 N CA 1.225 54.366 53.050 0.151 0.000 0.870 116 N CB -0.540 38.001 38.487 0.091 0.000 0.975 116 N HN 0.702 nan 8.380 nan 0.000 0.433 117 G N 1.337 110.348 108.800 0.352 0.000 2.408 117 G HA2 -0.074 3.881 3.960 -0.008 0.000 0.217 117 G HA3 -0.074 3.881 3.960 -0.008 0.000 0.217 117 G C 1.756 176.710 174.900 0.089 0.000 1.150 117 G CA 0.282 45.514 45.100 0.220 0.000 0.776 117 G HN 0.273 nan 8.290 nan 0.000 0.542 118 L N -0.465 120.804 121.223 0.077 0.000 2.093 118 L HA 0.029 4.364 4.340 -0.008 0.000 0.208 118 L C 3.127 180.046 176.870 0.082 0.000 1.085 118 L CA 0.657 55.478 54.840 -0.032 0.000 0.755 118 L CB -0.264 41.717 42.059 -0.131 0.000 0.904 118 L HN 0.164 nan 8.230 nan 0.000 0.435 119 R N -0.377 120.179 120.500 0.094 0.000 2.120 119 R HA -0.147 4.189 4.340 -0.008 0.000 0.234 119 R C 2.607 178.948 176.300 0.068 0.000 1.123 119 R CA 1.593 57.743 56.100 0.084 0.000 0.975 119 R CB -0.222 30.124 30.300 0.076 0.000 0.866 119 R HN 0.407 nan 8.270 nan 0.000 0.446 120 S N -0.119 115.612 115.700 0.051 0.000 2.406 120 S HA -0.052 4.414 4.470 -0.008 0.000 0.228 120 S C 2.030 176.636 174.600 0.011 0.000 1.020 120 S CA 0.906 59.124 58.200 0.030 0.000 0.965 120 S CB -0.130 63.083 63.200 0.021 0.000 0.798 120 S HN 0.049 nan 8.310 nan 0.000 0.488 121 V N 1.782 121.685 119.914 -0.018 0.000 2.270 121 V HA -0.106 4.009 4.120 -0.008 0.000 0.245 121 V C 2.715 178.836 176.094 0.044 0.000 1.043 121 V CA 1.666 63.910 62.300 -0.093 0.000 1.014 121 V CB -0.918 30.715 31.823 -0.318 0.000 0.645 121 V HN 0.456 nan 8.190 nan 0.000 0.447 122 V N 0.625 120.656 119.914 0.195 0.000 2.252 122 V HA -0.322 3.793 4.120 -0.008 0.000 0.249 122 V C 2.785 178.952 176.094 0.121 0.000 1.056 122 V CA 2.250 64.697 62.300 0.244 0.000 1.022 122 V CB -1.337 30.593 31.823 0.179 0.000 0.641 122 V HN 0.568 nan 8.190 nan 0.000 0.445 123 A N -0.252 122.616 122.820 0.080 0.000 1.948 123 A HA -0.178 4.137 4.320 -0.008 0.000 0.220 123 A C 2.356 179.966 177.584 0.044 0.000 1.177 123 A CA 2.455 54.524 52.037 0.053 0.000 0.636 123 A CB -0.677 18.348 19.000 0.042 0.000 0.815 123 A HN 0.626 nan 8.150 nan 0.000 0.449 124 A N -0.751 122.091 122.820 0.037 0.000 1.903 124 A HA 0.206 4.522 4.320 -0.008 0.000 0.213 124 A C 2.019 179.624 177.584 0.034 0.000 1.185 124 A CA 1.127 53.179 52.037 0.025 0.000 0.628 124 A CB -0.382 18.620 19.000 0.004 0.000 0.830 124 A HN 0.433 nan 8.150 nan 0.000 0.446 125 L N -1.027 120.225 121.223 0.049 0.000 2.418 125 L HA 0.150 4.485 4.340 -0.008 0.000 0.218 125 L C 1.658 178.573 176.870 0.076 0.000 1.125 125 L CA 0.575 55.455 54.840 0.068 0.000 0.835 125 L CB -0.358 41.764 42.059 0.106 0.000 0.953 125 L HN 0.579 nan 8.230 nan 0.000 0.454 126 G N 0.678 109.522 108.800 0.073 0.000 2.176 126 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.252 126 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.252 126 G C 0.228 175.165 174.900 0.062 0.000 1.024 126 G CA 0.581 45.716 45.100 0.058 0.000 0.755 126 G HN 0.381 nan 8.290 nan 0.000 0.507 127 T N -1.974 112.634 114.554 0.090 0.000 2.827 127 T HA 0.543 4.889 4.350 -0.008 0.000 0.328 127 T C 0.441 175.187 174.700 0.077 0.000 1.598 127 T CA 0.073 62.213 62.100 0.067 0.000 1.043 127 T CB 0.831 69.737 68.868 0.063 0.000 1.447 127 T HN 0.184 nan 8.240 nan 0.000 0.491 128 K N 0.846 121.206 120.400 -0.066 0.000 2.374 128 K HA 0.251 4.566 4.320 -0.008 0.000 0.202 128 K C -0.559 175.721 176.600 -0.534 0.000 1.040 128 K CA -0.307 55.791 56.287 -0.315 0.000 1.085 128 K CB 0.473 32.831 32.500 -0.237 0.000 0.873 128 K HN 0.285 nan 8.250 nan 0.000 0.539 129 D N 2.105 122.361 120.400 -0.240 0.000 2.845 129 D HA 0.096 4.732 4.640 -0.008 0.000 0.235 129 D C -0.781 175.479 176.300 -0.066 0.000 1.158 129 D CA -0.000 53.894 54.000 -0.177 0.000 0.990 129 D CB -0.415 40.345 40.800 -0.067 0.000 1.094 129 D HN 0.124 nan 8.370 nan 0.000 0.486 130 F N -1.583 118.366 119.950 -0.003 0.000 2.561 130 F HA 0.521 5.042 4.527 -0.011 0.000 0.321 130 F C 0.194 175.996 175.800 0.002 0.000 1.065 130 F CA -1.468 56.531 58.000 -0.001 0.000 0.934 130 F CB 0.787 39.783 39.000 -0.007 0.000 1.215 130 F HN -0.267 nan 8.300 nan 0.000 0.471 131 Q N 1.790 121.762 119.800 0.287 0.000 2.340 131 Q HA 0.555 4.891 4.340 -0.008 0.000 0.249 131 Q C -0.967 175.206 176.000 0.288 0.000 0.957 131 Q CA -0.472 55.443 55.803 0.187 0.000 0.882 131 Q CB 1.079 29.887 28.738 0.117 0.000 1.235 131 Q HN 0.613 nan 8.270 nan 0.000 0.439 132 R N 0.418 121.039 120.500 0.202 0.000 2.686 132 R HA 0.492 4.828 4.340 -0.008 0.000 0.283 132 R C -1.394 175.005 176.300 0.164 0.000 0.978 132 R CA -0.620 55.644 56.100 0.272 0.000 0.897 132 R CB 1.884 32.401 30.300 0.363 0.000 1.192 132 R HN 0.310 nan 8.270 nan 0.000 0.457 133 V N 3.932 123.918 119.914 0.120 0.000 2.284 133 V HA 0.380 4.495 4.120 -0.008 0.000 0.274 133 V C -0.265 175.723 176.094 -0.177 0.000 1.023 133 V CA -0.765 61.534 62.300 -0.003 0.000 0.808 133 V CB 0.870 32.694 31.823 0.003 0.000 1.035 133 V HN 0.582 nan 8.190 nan 0.000 0.445 134 R N 5.329 125.693 120.500 -0.227 0.000 2.298 134 R HA 0.606 4.941 4.340 -0.008 0.000 0.310 134 R C -0.735 175.418 176.300 -0.244 0.000 1.068 134 R CA -0.172 55.666 56.100 -0.437 0.000 0.957 134 R CB 1.009 31.197 30.300 -0.186 0.000 1.003 134 R HN 0.557 nan 8.270 nan 0.000 0.454 135 I N 2.218 122.643 120.570 -0.242 0.000 2.390 135 I HA 0.234 4.400 4.170 -0.008 0.000 0.283 135 I C 0.803 176.899 176.117 -0.035 0.000 1.016 135 I CA -0.689 60.544 61.300 -0.113 0.000 1.151 135 I CB 1.807 39.758 38.000 -0.082 0.000 1.293 135 I HN 0.712 nan 8.210 nan 0.000 0.458 136 G N 6.029 114.812 108.800 -0.029 0.000 2.353 136 G HA2 0.278 4.234 3.960 -0.008 0.000 0.239 136 G HA3 0.278 4.234 3.960 -0.008 0.000 0.239 136 G C 0.675 175.648 174.900 0.122 0.000 1.295 136 G CA -0.154 44.976 45.100 0.051 0.000 0.884 136 G HN 0.881 nan 8.290 nan 0.000 0.537 137 I N 0.049 120.783 120.570 0.273 0.000 4.338 137 I HA 0.507 4.673 4.170 -0.008 0.000 0.329 137 I C 0.943 177.376 176.117 0.526 0.000 1.378 137 I CA 0.007 61.598 61.300 0.485 0.000 1.170 137 I CB -0.126 38.123 38.000 0.415 0.000 1.206 137 I HN 0.957 nan 8.210 nan 0.000 0.432 138 G N 2.494 111.516 108.800 0.369 0.000 2.828 138 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.463 138 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.463 138 G C -0.520 174.525 174.900 0.242 0.000 1.394 138 G CA -0.693 44.581 45.100 0.289 0.000 0.862 138 G HN 0.410 nan 8.290 nan 0.000 0.540 139 R N 0.164 120.708 120.500 0.074 0.000 2.528 139 R HA 0.495 4.830 4.340 -0.008 0.000 0.271 139 R C -2.333 173.693 176.300 -0.456 0.000 1.056 139 R CA -1.330 54.719 56.100 -0.084 0.000 1.117 139 R CB 0.494 30.751 30.300 -0.072 0.000 1.085 139 R HN 0.368 nan 8.270 nan 0.000 0.530 140 P HA 0.163 nan 4.420 nan 0.000 0.274 140 P C -2.208 174.735 177.300 -0.596 0.000 1.231 140 P CA -1.122 61.193 63.100 -1.308 0.000 0.790 140 P CB 0.043 31.231 31.700 -0.854 0.000 0.951 141 P HA 0.049 nan 4.420 nan 0.000 0.274 141 P C 0.894 178.090 177.300 -0.172 0.000 1.237 141 P CA -0.087 62.880 63.100 -0.222 0.000 0.793 141 P CB 0.609 32.226 31.700 -0.138 0.000 0.977 142 G N 1.761 110.495 108.800 -0.111 0.000 2.509 142 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.218 142 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.218 142 G C 1.268 176.129 174.900 -0.065 0.000 1.124 142 G CA 0.114 45.164 45.100 -0.083 0.000 0.776 142 G HN 0.695 nan 8.290 nan 0.000 0.547 143 R N -0.857 119.607 120.500 -0.060 0.000 2.319 143 R HA 0.323 4.659 4.340 -0.008 0.000 0.204 143 R C 0.102 176.382 176.300 -0.033 0.000 0.954 143 R CA 0.055 56.132 56.100 -0.038 0.000 1.066 143 R CB 0.066 30.349 30.300 -0.028 0.000 0.991 143 R HN 0.037 nan 8.270 nan 0.000 0.486 144 K N 1.133 121.502 120.400 -0.051 0.000 2.513 144 K HA 0.155 4.471 4.320 -0.008 0.000 0.251 144 K C -1.910 174.670 176.600 -0.033 0.000 0.939 144 K CA -0.882 55.390 56.287 -0.025 0.000 0.793 144 K CB 1.929 34.434 32.500 0.009 0.000 1.241 144 K HN 0.039 nan 8.250 nan 0.000 0.431 145 D N 4.321 124.716 120.400 -0.008 0.000 2.458 145 D HA 0.090 4.725 4.640 -0.008 0.000 0.243 145 D C -1.626 174.681 176.300 0.011 0.000 1.146 145 D CA -1.353 52.641 54.000 -0.010 0.000 0.877 145 D CB 1.164 41.959 40.800 -0.008 0.000 1.176 145 D HN 0.270 nan 8.370 nan 0.000 0.461 146 P HA -0.220 nan 4.420 nan 0.000 0.216 146 P C 0.742 178.057 177.300 0.026 0.000 1.154 146 P CA 1.925 65.039 63.100 0.024 0.000 0.865 146 P CB 0.097 31.794 31.700 -0.005 0.000 0.789 147 A N -0.619 122.184 122.820 -0.029 0.000 1.968 147 A HA -0.017 4.299 4.320 -0.008 0.000 0.217 147 A C 2.265 179.797 177.584 -0.086 0.000 1.169 147 A CA 1.787 53.768 52.037 -0.093 0.000 0.638 147 A CB -1.431 17.526 19.000 -0.073 0.000 0.812 147 A HN 0.198 nan 8.150 nan 0.000 0.446 148 A N -1.012 121.796 122.820 -0.019 0.000 1.897 148 A HA 0.055 4.370 4.320 -0.008 0.000 0.215 148 A C 1.970 179.562 177.584 0.012 0.000 1.181 148 A CA 1.406 53.441 52.037 -0.003 0.000 0.620 148 A CB -0.704 18.306 19.000 0.017 0.000 0.821 148 A HN 0.619 nan 8.150 nan 0.000 0.443 149 F N 1.627 121.510 119.950 -0.113 0.000 2.065 149 F HA -0.249 4.274 4.527 -0.008 0.000 0.298 149 F C 2.330 178.029 175.800 -0.168 0.000 1.112 149 F CA 2.467 60.395 58.000 -0.121 0.000 1.212 149 F CB -0.624 38.316 39.000 -0.100 0.000 0.975 149 F HN 0.142 nan 8.300 nan 0.000 0.476 150 V N -0.760 118.965 119.914 -0.315 0.000 2.867 150 V HA -0.165 3.950 4.120 -0.008 0.000 0.260 150 V C 1.764 177.641 176.094 -0.362 0.000 1.099 150 V CA 1.745 63.753 62.300 -0.488 0.000 1.122 150 V CB -1.036 30.377 31.823 -0.684 0.000 0.708 150 V HN 0.441 nan 8.190 nan 0.000 0.490 151 L N 0.123 121.205 121.223 -0.236 0.000 2.700 151 L HA 0.425 4.761 4.340 -0.008 0.000 0.234 151 L C 0.617 177.456 176.870 -0.051 0.000 1.156 151 L CA 0.068 54.869 54.840 -0.065 0.000 0.946 151 L CB -0.161 41.912 42.059 0.023 0.000 1.216 151 L HN 0.460 nan 8.230 nan 0.000 0.493 152 E N -0.004 120.086 120.200 -0.183 0.000 2.235 152 E HA 0.313 4.658 4.350 -0.008 0.000 0.265 152 E C -0.563 175.878 176.600 -0.266 0.000 0.940 152 E CA -0.924 55.375 56.400 -0.168 0.000 0.819 152 E CB 1.377 30.994 29.700 -0.138 0.000 1.206 152 E HN 0.061 nan 8.360 nan 0.000 0.409 153 N N 0.524 119.118 118.700 -0.175 0.000 2.354 153 N HA 0.163 4.899 4.740 -0.008 0.000 0.246 153 N C -0.394 174.983 175.510 -0.221 0.000 1.285 153 N CA 0.169 53.123 53.050 -0.160 0.000 0.925 153 N CB 0.243 38.717 38.487 -0.022 0.000 1.174 153 N HN 0.240 nan 8.380 nan 0.000 0.478 154 F N 0.017 119.940 119.950 -0.045 0.000 2.450 154 F HA 0.057 4.580 4.527 -0.006 0.000 0.339 154 F C 1.822 177.591 175.800 -0.051 0.000 1.146 154 F CA -0.472 57.497 58.000 -0.052 0.000 1.267 154 F CB 0.254 39.254 39.000 0.001 0.000 1.178 154 F HN 0.337 nan 8.300 nan 0.000 0.585 155 T N 0.239 114.868 114.554 0.125 0.000 2.795 155 T HA 0.084 4.430 4.350 -0.008 0.000 0.314 155 T C -1.856 172.871 174.700 0.045 0.000 1.069 155 T CA -1.253 60.876 62.100 0.048 0.000 1.071 155 T CB 0.835 69.706 68.868 0.005 0.000 0.988 155 T HN 0.317 nan 8.240 nan 0.000 0.543 156 P HA -0.114 nan 4.420 nan 0.000 0.216 156 P C 1.692 178.996 177.300 0.006 0.000 1.157 156 P CA 1.907 65.018 63.100 0.019 0.000 0.880 156 P CB -0.333 31.374 31.700 0.011 0.000 0.791 157 A N -0.434 122.375 122.820 -0.018 0.000 1.930 157 A HA -0.205 4.110 4.320 -0.008 0.000 0.217 157 A C 2.095 179.645 177.584 -0.057 0.000 1.175 157 A CA 1.529 53.548 52.037 -0.031 0.000 0.627 157 A CB -1.045 17.930 19.000 -0.043 0.000 0.815 157 A HN 0.199 nan 8.150 nan 0.000 0.443 158 E N -0.553 119.561 120.200 -0.142 0.000 2.072 158 E HA -0.161 4.185 4.350 -0.008 0.000 0.191 158 E C 2.553 179.141 176.600 -0.020 0.000 0.985 158 E CA 1.208 57.442 56.400 -0.277 0.000 0.801 158 E CB -0.297 29.108 29.700 -0.492 0.000 0.750 158 E HN 0.603 nan 8.360 nan 0.000 0.452 159 R N 1.105 121.615 120.500 0.016 0.000 2.159 159 R HA -0.011 4.324 4.340 -0.008 0.000 0.237 159 R C 2.185 178.490 176.300 0.009 0.000 1.131 159 R CA 1.609 57.724 56.100 0.025 0.000 0.982 159 R CB -1.357 28.990 30.300 0.078 0.000 0.868 159 R HN 0.267 nan 8.270 nan 0.000 0.453 160 A N 0.451 123.284 122.820 0.022 0.000 2.014 160 A HA -0.041 4.274 4.320 -0.008 0.000 0.218 160 A C 1.987 179.587 177.584 0.027 0.000 1.163 160 A CA 1.239 53.289 52.037 0.023 0.000 0.652 160 A CB 0.070 19.084 19.000 0.025 0.000 0.808 160 A HN 0.522 nan 8.150 nan 0.000 0.449 161 E N -0.443 119.794 120.200 0.062 0.000 2.276 161 E HA 0.022 4.368 4.350 -0.008 0.000 0.193 161 E C 2.092 178.671 176.600 -0.035 0.000 0.983 161 E CA 0.601 57.033 56.400 0.054 0.000 0.861 161 E CB -0.334 29.469 29.700 0.172 0.000 0.817 161 E HN 0.316 nan 8.360 nan 0.000 0.485 162 V N 2.265 122.135 119.914 -0.074 0.000 2.277 162 V HA -0.272 3.843 4.120 -0.008 0.000 0.255 162 V C -0.648 175.368 176.094 -0.131 0.000 1.074 162 V CA 2.496 64.668 62.300 -0.213 0.000 1.058 162 V CB -1.630 29.997 31.823 -0.326 0.000 0.656 162 V HN 0.185 nan 8.190 nan 0.000 0.449 163 P HA -0.169 nan 4.420 nan 0.000 0.214 163 P C 2.005 179.277 177.300 -0.047 0.000 1.163 163 P CA 2.269 65.343 63.100 -0.042 0.000 0.883 163 P CB -0.219 31.469 31.700 -0.020 0.000 0.788 164 T N -1.622 112.902 114.554 -0.049 0.000 2.867 164 T HA -0.091 4.254 4.350 -0.008 0.000 0.268 164 T C 1.693 176.349 174.700 -0.074 0.000 1.057 164 T CA 0.928 62.998 62.100 -0.049 0.000 1.136 164 T CB -0.879 67.967 68.868 -0.038 0.000 0.874 164 T HN -0.096 nan 8.240 nan 0.000 0.466 165 I N 0.469 120.970 120.570 -0.115 0.000 2.252 165 I HA -0.144 4.021 4.170 -0.008 0.000 0.245 165 I C 2.709 178.757 176.117 -0.115 0.000 1.102 165 I CA 0.871 62.077 61.300 -0.158 0.000 1.385 165 I CB -0.388 37.444 38.000 -0.280 0.000 1.064 165 I HN 0.370 nan 8.210 nan 0.000 0.414 166 C N 0.514 119.759 119.300 -0.090 0.000 2.435 166 C HA -0.077 4.379 4.460 -0.008 0.000 0.279 166 C C 2.674 177.643 174.990 -0.034 0.000 1.321 166 C CA 0.426 59.414 59.018 -0.050 0.000 1.752 166 C CB -0.902 26.823 27.740 -0.026 0.000 1.959 166 C HN 0.471 nan 8.230 nan 0.000 0.500 167 E N 0.859 121.038 120.200 -0.036 0.000 2.106 167 E HA -0.194 4.152 4.350 -0.008 0.000 0.192 167 E C 2.113 178.695 176.600 -0.030 0.000 0.984 167 E CA 1.209 57.594 56.400 -0.026 0.000 0.806 167 E CB -0.433 29.253 29.700 -0.024 0.000 0.750 167 E HN 0.728 nan 8.360 nan 0.000 0.458 168 Q N 0.130 119.905 119.800 -0.043 0.000 2.172 168 Q HA -0.011 4.324 4.340 -0.008 0.000 0.200 168 Q C 2.089 178.064 176.000 -0.041 0.000 0.964 168 Q CA 1.200 56.976 55.803 -0.044 0.000 0.855 168 Q CB -0.054 28.649 28.738 -0.058 0.000 0.918 168 Q HN 0.205 nan 8.270 nan 0.000 0.444 169 A N 0.967 123.760 122.820 -0.045 0.000 1.897 169 A HA -0.010 4.305 4.320 -0.008 0.000 0.215 169 A C 2.273 179.844 177.584 -0.021 0.000 1.181 169 A CA 1.301 53.315 52.037 -0.039 0.000 0.620 169 A CB -0.656 18.318 19.000 -0.043 0.000 0.821 169 A HN 0.365 nan 8.150 nan 0.000 0.443 170 A N 0.266 123.077 122.820 -0.015 0.000 1.902 170 A HA -0.180 4.135 4.320 -0.008 0.000 0.217 170 A C 1.739 179.317 177.584 -0.010 0.000 1.181 170 A CA 1.838 53.872 52.037 -0.006 0.000 0.623 170 A CB -0.541 18.457 19.000 -0.002 0.000 0.818 170 A HN 0.462 nan 8.150 nan 0.000 0.443 171 D N 0.174 120.565 120.400 -0.015 0.000 2.144 171 D HA -0.048 4.588 4.640 -0.008 0.000 0.200 171 D C 2.225 178.517 176.300 -0.014 0.000 0.978 171 D CA 1.447 55.438 54.000 -0.014 0.000 0.833 171 D CB -0.449 40.341 40.800 -0.017 0.000 0.961 171 D HN 0.431 nan 8.370 nan 0.000 0.470 172 A N 0.596 123.406 122.820 -0.017 0.000 1.902 172 A HA -0.163 4.152 4.320 -0.008 0.000 0.217 172 A C 2.374 179.953 177.584 -0.008 0.000 1.181 172 A CA 2.080 54.108 52.037 -0.015 0.000 0.623 172 A CB -0.896 18.091 19.000 -0.022 0.000 0.818 172 A HN 0.214 nan 8.150 nan 0.000 0.443 173 T N 0.035 114.585 114.554 -0.006 0.000 2.746 173 T HA -0.144 4.201 4.350 -0.008 0.000 0.267 173 T C 1.749 176.447 174.700 -0.002 0.000 1.039 173 T CA 1.639 63.739 62.100 0.000 0.000 1.142 173 T CB -0.284 68.586 68.868 0.004 0.000 0.866 173 T HN 0.656 nan 8.240 nan 0.000 0.444 174 E N 0.485 120.682 120.200 -0.006 0.000 2.077 174 E HA -0.097 4.249 4.350 -0.008 0.000 0.193 174 E C 2.127 178.722 176.600 -0.007 0.000 0.989 174 E CA 0.808 57.202 56.400 -0.009 0.000 0.800 174 E CB -0.222 29.471 29.700 -0.011 0.000 0.746 174 E HN 0.225 nan 8.360 nan 0.000 0.452 175 L N 1.056 122.275 121.223 -0.007 0.000 2.109 175 L HA -0.095 4.240 4.340 -0.008 0.000 0.207 175 L C 2.011 178.880 176.870 -0.003 0.000 1.086 175 L CA 1.251 56.088 54.840 -0.006 0.000 0.760 175 L CB -0.325 41.730 42.059 -0.007 0.000 0.910 175 L HN 0.168 nan 8.230 nan 0.000 0.437 176 L N -0.749 120.474 121.223 -0.001 0.000 2.017 176 L HA -0.241 4.094 4.340 -0.008 0.000 0.208 176 L C 2.483 179.356 176.870 0.004 0.000 1.073 176 L CA 1.960 56.802 54.840 0.004 0.000 0.745 176 L CB -0.267 41.797 42.059 0.009 0.000 0.894 176 L HN 0.321 nan 8.230 nan 0.000 0.432 177 I N -0.172 120.399 120.570 0.001 0.000 2.493 177 I HA -0.301 3.865 4.170 -0.008 0.000 0.254 177 I C 2.414 178.529 176.117 -0.003 0.000 1.160 177 I CA 1.091 62.391 61.300 -0.001 0.000 1.445 177 I CB -0.184 37.812 38.000 -0.007 0.000 1.086 177 I HN 0.374 nan 8.210 nan 0.000 0.433 178 E N 0.967 121.165 120.200 -0.003 0.000 2.208 178 E HA -0.208 4.137 4.350 -0.008 0.000 0.193 178 E C 1.320 177.919 176.600 -0.002 0.000 0.988 178 E CA 1.051 57.448 56.400 -0.004 0.000 0.828 178 E CB 0.361 30.058 29.700 -0.005 0.000 0.763 178 E HN 0.496 nan 8.360 nan 0.000 0.478 179 Q N -1.373 118.427 119.800 -0.000 0.000 1.748 179 Q HA 0.102 4.437 4.340 -0.008 0.000 0.172 179 Q C 0.005 176.006 176.000 0.002 0.000 0.810 179 Q CA 0.301 56.104 55.803 0.001 0.000 0.831 179 Q CB -0.540 28.198 28.738 -0.001 0.000 1.249 179 Q HN 0.123 nan 8.270 nan 0.000 0.375 180 G N 0.000 108.803 108.800 0.004 0.000 5.446 180 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 180 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 180 G CA 0.000 45.104 45.100 0.006 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925