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 3gkb_1_C DATA FIRST_RESID 3 DATA SEQUENCE NDAYSTLRVS SEHGVARIIL DNPPVNVIGA TMMRELRTVL TTLADDSSVR DATA SEQUENCE VIVFSSADPE FFLAHVDMRI GEKMDALQEL AASAPADVNV FQAVGELIRH DATA SEQUENCE QPQVTIVKLA GKARGGGAEF VAAADMAFAA AETAGLGQIE ALMGIIPGGG DATA SEQUENCE GTQYLRGRVG RNRALEVVLT ADLFDAETAA SYGWINRALP ADELDEYVDR DATA SEQUENCE VARNIAALPD GVIEAAKRSL PADDLKEGLL GENDAWAATF SLPAAQQLIS DATA SEQUENCE GGLKDGAQTP AGERDLEGLM RSVARE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.007 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 4 D N 1.329 121.708 120.400 -0.035 0.000 2.525 4 D HA 0.359 4.999 4.640 -0.000 0.000 0.229 4 D C 1.121 177.352 176.300 -0.115 0.000 1.202 4 D CA 0.014 53.987 54.000 -0.046 0.000 0.828 4 D CB 0.375 41.154 40.800 -0.035 0.000 1.008 4 D HN 0.308 nan 8.370 nan 0.000 0.493 5 A N -0.364 122.338 122.820 -0.197 0.000 1.969 5 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 5 A C 0.013 177.153 177.584 -0.740 0.000 1.169 5 A CA 0.848 52.589 52.037 -0.494 0.000 0.635 5 A CB -0.347 18.270 19.000 -0.639 0.000 0.810 5 A HN 0.319 nan 8.150 nan 0.000 0.445 6 Y N -3.076 117.227 120.300 0.006 0.000 2.576 6 Y HA 0.495 5.045 4.550 -0.000 0.000 0.346 6 Y C 1.423 177.326 175.900 0.004 0.000 1.018 6 Y CA -0.381 57.724 58.100 0.007 0.000 1.050 6 Y CB 1.461 39.928 38.460 0.013 0.000 1.280 6 Y HN -0.060 nan 8.280 nan 0.000 0.474 7 S N -0.312 115.499 115.700 0.185 0.000 2.395 7 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 7 S C 1.487 176.133 174.600 0.076 0.000 1.027 7 S CA 1.864 60.122 58.200 0.096 0.000 0.965 7 S CB -0.275 62.970 63.200 0.074 0.000 0.812 7 S HN 0.899 nan 8.310 nan 0.000 0.482 8 T N -1.109 113.494 114.554 0.083 0.000 3.040 8 T HA 0.501 4.851 4.350 -0.000 0.000 0.266 8 T C 0.103 174.810 174.700 0.011 0.000 1.005 8 T CA -0.458 61.657 62.100 0.025 0.000 0.906 8 T CB -0.021 68.845 68.868 -0.003 0.000 1.082 8 T HN 0.230 nan 8.240 nan 0.000 0.531 9 L N 0.416 121.673 121.223 0.057 0.000 2.424 9 L HA 0.665 5.005 4.340 -0.000 0.000 0.258 9 L C -0.689 176.248 176.870 0.112 0.000 0.995 9 L CA -1.334 53.527 54.840 0.036 0.000 0.821 9 L CB 2.776 44.798 42.059 -0.061 0.000 1.383 9 L HN -0.033 nan 8.230 nan 0.000 0.410 10 R N 1.075 121.624 120.500 0.081 0.000 2.561 10 R HA 0.782 5.121 4.340 -0.000 0.000 0.297 10 R C -1.832 174.516 176.300 0.079 0.000 0.969 10 R CA -0.498 55.663 56.100 0.102 0.000 0.879 10 R CB 2.153 32.490 30.300 0.061 0.000 1.178 10 R HN 0.443 nan 8.270 nan 0.000 0.445 11 V N 3.153 123.130 119.914 0.106 0.000 2.495 11 V HA 0.542 4.661 4.120 -0.000 0.000 0.298 11 V C -0.481 175.639 176.094 0.043 0.000 1.031 11 V CA -0.672 61.665 62.300 0.062 0.000 0.871 11 V CB 1.659 33.532 31.823 0.084 0.000 0.988 11 V HN 0.962 nan 8.190 nan 0.000 0.432 12 S N 2.422 118.129 115.700 0.012 0.000 2.569 12 S HA 0.943 5.413 4.470 -0.000 0.000 0.280 12 S C -0.638 173.951 174.600 -0.019 0.000 1.111 12 S CA -0.484 57.716 58.200 -0.000 0.000 0.887 12 S CB 2.230 65.429 63.200 -0.002 0.000 1.095 12 S HN 1.287 nan 8.310 nan 0.000 0.476 13 S N 0.009 115.691 115.700 -0.030 0.000 2.536 13 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 13 S C -1.343 173.209 174.600 -0.079 0.000 1.134 13 S CA -0.767 57.407 58.200 -0.044 0.000 0.897 13 S CB 1.614 64.792 63.200 -0.037 0.000 1.094 13 S HN 1.194 nan 8.310 nan 0.000 0.473 14 E N 0.628 120.770 120.200 -0.098 0.000 2.388 14 E HA 0.397 4.747 4.350 -0.000 0.000 0.280 14 E C -1.131 175.382 176.600 -0.145 0.000 1.019 14 E CA -1.114 55.150 56.400 -0.227 0.000 0.806 14 E CB 0.395 29.879 29.700 -0.360 0.000 1.246 14 E HN 0.689 nan 8.360 nan 0.000 0.443 15 H N 0.742 119.807 119.070 -0.008 0.000 2.791 15 H HA -0.207 4.348 4.556 -0.000 0.000 0.302 15 H C 1.007 176.328 175.328 -0.011 0.000 1.198 15 H CA 1.840 57.883 56.048 -0.009 0.000 1.145 15 H CB -1.695 28.061 29.762 -0.010 0.000 1.385 15 H HN 1.441 nan 8.280 nan 0.000 0.409 16 G N -1.706 107.128 108.800 0.058 0.000 2.179 16 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 16 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 16 G C 0.195 175.106 174.900 0.018 0.000 0.977 16 G CA 0.257 45.377 45.100 0.033 0.000 0.641 16 G HN 0.544 nan 8.290 nan 0.000 0.533 17 V N 0.864 120.788 119.914 0.017 0.000 2.409 17 V HA 0.813 4.932 4.120 -0.000 0.000 0.291 17 V C 0.499 176.580 176.094 -0.022 0.000 1.020 17 V CA -0.367 61.933 62.300 0.000 0.000 0.848 17 V CB 1.528 33.361 31.823 0.016 0.000 0.990 17 V HN 1.111 nan 8.190 nan 0.000 0.430 18 A N 5.624 128.416 122.820 -0.046 0.000 2.301 18 A HA 0.821 5.141 4.320 -0.000 0.000 0.312 18 A C -0.047 177.483 177.584 -0.090 0.000 1.182 18 A CA -0.661 51.337 52.037 -0.065 0.000 0.826 18 A CB 0.701 19.654 19.000 -0.079 0.000 1.134 18 A HN 0.836 nan 8.150 nan 0.000 0.501 19 R N 1.630 122.089 120.500 -0.069 0.000 2.387 19 R HA 0.545 4.885 4.340 -0.000 0.000 0.314 19 R C -1.296 174.963 176.300 -0.068 0.000 0.958 19 R CA -0.241 55.820 56.100 -0.065 0.000 0.846 19 R CB 1.642 31.932 30.300 -0.017 0.000 1.147 19 R HN 0.682 nan 8.270 nan 0.000 0.447 20 I N 4.956 125.462 120.570 -0.106 0.000 2.354 20 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 20 I C -0.249 175.897 176.117 0.047 0.000 1.007 20 I CA -0.663 60.611 61.300 -0.043 0.000 1.167 20 I CB 1.265 39.212 38.000 -0.088 0.000 1.320 20 I HN 0.370 nan 8.210 nan 0.000 0.458 21 I N 7.281 127.872 120.570 0.036 0.000 2.315 21 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 21 I C 0.033 176.146 176.117 -0.007 0.000 1.006 21 I CA -0.473 60.842 61.300 0.026 0.000 1.265 21 I CB 1.294 39.307 38.000 0.022 0.000 1.387 21 I HN 0.395 nan 8.210 nan 0.000 0.475 22 L N 6.213 127.391 121.223 -0.075 0.000 2.290 22 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 22 L C -0.229 176.567 176.870 -0.123 0.000 1.078 22 L CA 0.039 54.785 54.840 -0.157 0.000 0.815 22 L CB 0.580 42.407 42.059 -0.386 0.000 1.162 22 L HN 0.507 nan 8.230 nan 0.000 0.435 23 D N 2.817 123.168 120.400 -0.082 0.000 2.411 23 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 23 D C -1.023 175.254 176.300 -0.038 0.000 1.307 23 D CA -0.332 53.640 54.000 -0.047 0.000 0.930 23 D CB 0.624 41.415 40.800 -0.015 0.000 1.395 23 D HN 0.341 nan 8.370 nan 0.000 0.536 24 N N 3.546 122.213 118.700 -0.055 0.000 2.750 24 N HA 0.370 5.110 4.740 -0.000 0.000 0.253 24 N C -2.853 172.627 175.510 -0.049 0.000 1.408 24 N CA -1.585 51.437 53.050 -0.048 0.000 0.780 24 N CB 1.412 39.859 38.487 -0.066 0.000 1.191 24 N HN 0.087 nan 8.380 nan 0.000 0.511 25 P HA 0.119 nan 4.420 nan 0.000 0.269 25 P C -1.749 175.530 177.300 -0.036 0.000 1.217 25 P CA -0.718 62.368 63.100 -0.022 0.000 0.783 25 P CB 0.469 32.166 31.700 -0.005 0.000 0.898 26 P HA 0.021 nan 4.420 nan 0.000 0.245 26 P C 0.488 177.767 177.300 -0.034 0.000 1.203 26 P CA 0.746 63.831 63.100 -0.025 0.000 0.792 26 P CB 0.396 32.083 31.700 -0.022 0.000 0.997 27 V N -5.332 114.508 119.914 -0.123 0.000 3.261 27 V HA 0.434 4.554 4.120 -0.000 0.000 0.330 27 V C -0.226 175.730 176.094 -0.230 0.000 1.461 27 V CA -0.457 61.690 62.300 -0.256 0.000 1.127 27 V CB -1.229 30.212 31.823 -0.637 0.000 1.044 27 V HN -0.124 nan 8.190 nan 0.000 0.499 28 N N 1.064 119.679 118.700 -0.141 0.000 2.738 28 N HA -0.140 4.599 4.740 -0.000 0.000 0.249 28 N C 0.077 175.452 175.510 -0.224 0.000 1.047 28 N CA 1.135 54.092 53.050 -0.156 0.000 0.707 28 N CB -1.701 36.708 38.487 -0.131 0.000 0.937 28 N HN 1.293 nan 8.380 nan 0.000 0.545 29 V N -1.677 118.092 119.914 -0.242 0.000 2.872 29 V HA 0.227 4.346 4.120 -0.000 0.000 0.307 29 V C 1.134 177.135 176.094 -0.155 0.000 1.072 29 V CA -0.331 61.812 62.300 -0.261 0.000 1.148 29 V CB 0.835 32.526 31.823 -0.219 0.000 0.954 29 V HN 0.211 nan 8.190 nan 0.000 0.490 30 I N 4.869 125.370 120.570 -0.116 0.000 2.281 30 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 30 I C 1.043 177.171 176.117 0.019 0.000 1.085 30 I CA 0.418 61.694 61.300 -0.040 0.000 1.257 30 I CB 0.226 38.231 38.000 0.008 0.000 1.430 30 I HN 0.937 nan 8.210 nan 0.000 0.489 31 G N 3.341 112.152 108.800 0.017 0.000 2.601 31 G HA2 0.523 4.483 3.960 -0.000 0.000 0.317 31 G HA3 0.523 4.483 3.960 -0.000 0.000 0.317 31 G C 0.865 175.799 174.900 0.057 0.000 1.246 31 G CA -0.117 45.012 45.100 0.048 0.000 1.012 31 G HN 0.628 nan 8.290 nan 0.000 0.494 32 A N -0.735 122.122 122.820 0.061 0.000 1.948 32 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 32 A C 2.399 180.001 177.584 0.031 0.000 1.177 32 A CA 2.701 54.764 52.037 0.042 0.000 0.636 32 A CB -0.971 18.053 19.000 0.040 0.000 0.815 32 A HN 0.573 nan 8.150 nan 0.000 0.449 33 T N -0.561 114.012 114.554 0.032 0.000 2.737 33 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 33 T C 1.940 176.656 174.700 0.027 0.000 1.038 33 T CA 1.549 63.669 62.100 0.033 0.000 1.144 33 T CB -0.268 68.621 68.868 0.036 0.000 0.866 33 T HN 0.529 nan 8.240 nan 0.000 0.434 34 M N 0.390 120.000 119.600 0.017 0.000 2.159 34 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 34 M C 2.128 178.438 176.300 0.016 0.000 1.063 34 M CA 1.657 56.959 55.300 0.004 0.000 1.110 34 M CB -0.275 32.316 32.600 -0.014 0.000 1.374 34 M HN 0.247 nan 8.290 nan 0.000 0.411 35 M N -0.830 118.788 119.600 0.029 0.000 2.117 35 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 35 M C 2.297 178.604 176.300 0.012 0.000 1.065 35 M CA 1.801 57.119 55.300 0.030 0.000 1.114 35 M CB -0.546 32.067 32.600 0.022 0.000 1.361 35 M HN 0.301 nan 8.290 nan 0.000 0.408 36 R N 0.812 121.318 120.500 0.010 0.000 2.075 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 36 R C 1.771 178.075 176.300 0.006 0.000 1.126 36 R CA 1.617 57.724 56.100 0.012 0.000 0.963 36 R CB -0.095 30.219 30.300 0.023 0.000 0.858 36 R HN 0.415 nan 8.270 nan 0.000 0.435 37 E N 0.588 120.782 120.200 -0.008 0.000 2.072 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 37 E C 2.145 178.648 176.600 -0.162 0.000 0.985 37 E CA 1.254 57.595 56.400 -0.098 0.000 0.801 37 E CB -0.090 29.536 29.700 -0.123 0.000 0.750 37 E HN 0.344 nan 8.360 nan 0.000 0.452 38 L N 0.707 121.891 121.223 -0.065 0.000 2.042 38 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 38 L C 2.785 179.655 176.870 0.000 0.000 1.076 38 L CA 1.321 56.160 54.840 -0.001 0.000 0.749 38 L CB -0.370 41.741 42.059 0.087 0.000 0.893 38 L HN 0.082 nan 8.230 nan 0.000 0.432 39 R N -0.482 120.017 120.500 -0.001 0.000 2.073 39 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 39 R C 2.239 178.542 176.300 0.004 0.000 1.134 39 R CA 2.046 58.149 56.100 0.004 0.000 0.952 39 R CB -0.298 30.003 30.300 0.002 0.000 0.850 39 R HN 0.263 nan 8.270 nan 0.000 0.433 40 T N 0.438 114.991 114.554 -0.002 0.000 2.684 40 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 40 T C 1.839 176.545 174.700 0.010 0.000 1.036 40 T CA 1.633 63.747 62.100 0.023 0.000 1.148 40 T CB -0.212 68.699 68.868 0.072 0.000 0.863 40 T HN 0.050 nan 8.240 nan 0.000 0.436 41 V N 1.361 121.237 119.914 -0.064 0.000 2.295 41 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 41 V C 2.507 178.600 176.094 -0.002 0.000 1.049 41 V CA 1.515 63.779 62.300 -0.060 0.000 1.024 41 V CB -0.659 31.061 31.823 -0.173 0.000 0.648 41 V HN 0.420 nan 8.190 nan 0.000 0.447 42 L N -0.473 120.760 121.223 0.016 0.000 2.093 42 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 42 L C 2.616 179.503 176.870 0.028 0.000 1.085 42 L CA 1.706 56.569 54.840 0.039 0.000 0.755 42 L CB -0.892 41.210 42.059 0.070 0.000 0.904 42 L HN 0.351 nan 8.230 nan 0.000 0.435 43 T N -1.133 113.435 114.554 0.023 0.000 2.788 43 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 43 T C 1.899 176.612 174.700 0.022 0.000 1.044 43 T CA 1.862 63.974 62.100 0.021 0.000 1.139 43 T CB -0.195 68.684 68.868 0.019 0.000 0.867 43 T HN 0.348 nan 8.240 nan 0.000 0.454 44 T N 2.414 116.985 114.554 0.027 0.000 2.737 44 T HA 0.077 4.426 4.350 -0.000 0.000 0.265 44 T C 1.998 176.711 174.700 0.022 0.000 1.038 44 T CA 0.834 62.952 62.100 0.030 0.000 1.144 44 T CB -0.446 68.450 68.868 0.047 0.000 0.866 44 T HN 0.245 nan 8.240 nan 0.000 0.434 45 L N 0.934 122.168 121.223 0.017 0.000 2.131 45 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 45 L C 3.036 179.912 176.870 0.009 0.000 1.092 45 L CA 0.996 55.841 54.840 0.008 0.000 0.759 45 L CB -0.717 41.339 42.059 -0.005 0.000 0.903 45 L HN 0.245 nan 8.230 nan 0.000 0.435 46 A N -0.131 122.697 122.820 0.014 0.000 1.948 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 46 A C 1.727 179.319 177.584 0.012 0.000 1.177 46 A CA 2.056 54.102 52.037 0.015 0.000 0.636 46 A CB -0.410 18.602 19.000 0.019 0.000 0.815 46 A HN 0.394 nan 8.150 nan 0.000 0.449 47 D N -0.312 120.095 120.400 0.012 0.000 2.340 47 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 47 D C -0.295 176.010 176.300 0.009 0.000 1.039 47 D CA 0.246 54.252 54.000 0.010 0.000 0.866 47 D CB 0.077 40.884 40.800 0.011 0.000 0.913 47 D HN 0.323 nan 8.370 nan 0.000 0.523 48 D N 0.451 120.855 120.400 0.008 0.000 2.443 48 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 48 D C 1.300 177.602 176.300 0.003 0.000 1.097 48 D CA -0.188 53.815 54.000 0.005 0.000 0.865 48 D CB 1.010 41.812 40.800 0.004 0.000 1.034 48 D HN -0.133 nan 8.370 nan 0.000 0.511 49 S N 1.661 117.364 115.700 0.004 0.000 2.419 49 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 49 S C 1.831 176.433 174.600 0.004 0.000 1.016 49 S CA 1.134 59.337 58.200 0.004 0.000 0.974 49 S CB -0.328 62.875 63.200 0.005 0.000 0.786 49 S HN 0.407 nan 8.310 nan 0.000 0.492 50 S N 0.410 116.111 115.700 0.002 0.000 2.555 50 S HA 0.162 4.632 4.470 -0.000 0.000 0.230 50 S C 0.411 175.011 174.600 -0.000 0.000 0.978 50 S CA -0.176 58.025 58.200 0.001 0.000 0.934 50 S CB -0.458 62.740 63.200 -0.003 0.000 0.766 50 S HN 0.308 nan 8.310 nan 0.000 0.533 51 V N 2.158 122.070 119.914 -0.002 0.000 2.384 51 V HA 0.479 4.599 4.120 -0.000 0.000 0.287 51 V C 0.714 176.806 176.094 -0.003 0.000 1.020 51 V CA -0.787 61.509 62.300 -0.006 0.000 0.850 51 V CB 1.537 33.352 31.823 -0.014 0.000 0.987 51 V HN 0.336 nan 8.190 nan 0.000 0.436 52 R N 2.728 123.227 120.500 -0.001 0.000 2.316 52 R HA 0.377 4.717 4.340 -0.000 0.000 0.201 52 R C -0.491 175.809 176.300 0.001 0.000 0.888 52 R CA 0.290 56.391 56.100 0.003 0.000 1.041 52 R CB 1.239 31.543 30.300 0.008 0.000 1.115 52 R HN 0.503 nan 8.270 nan 0.000 0.559 53 V N 2.029 121.939 119.914 -0.006 0.000 2.760 53 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 53 V C -0.683 175.386 176.094 -0.042 0.000 1.077 53 V CA -0.743 61.552 62.300 -0.008 0.000 0.910 53 V CB 2.736 34.563 31.823 0.007 0.000 1.008 53 V HN 0.051 nan 8.190 nan 0.000 0.424 54 I N 4.035 124.562 120.570 -0.071 0.000 2.389 54 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 54 I C -0.809 175.178 176.117 -0.217 0.000 0.999 54 I CA -0.832 60.349 61.300 -0.197 0.000 1.129 54 I CB 2.089 39.911 38.000 -0.297 0.000 1.288 54 I HN 0.274 nan 8.210 nan 0.000 0.444 55 V N 6.823 126.611 119.914 -0.211 0.000 2.384 55 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 55 V C -0.470 175.555 176.094 -0.114 0.000 1.020 55 V CA -0.526 61.734 62.300 -0.066 0.000 0.850 55 V CB 1.138 32.979 31.823 0.029 0.000 0.987 55 V HN 0.362 nan 8.190 nan 0.000 0.436 56 F N 3.511 123.582 119.950 0.202 0.000 2.410 56 F HA 0.686 5.213 4.527 -0.000 0.000 0.349 56 F C 0.792 176.776 175.800 0.307 0.000 1.117 56 F CA -0.037 58.120 58.000 0.261 0.000 1.104 56 F CB 1.807 41.078 39.000 0.453 0.000 1.122 56 F HN 0.595 nan 8.300 nan 0.000 0.483 57 S N 0.816 116.743 115.700 0.379 0.000 2.720 57 S HA 0.746 5.216 4.470 -0.000 0.000 0.287 57 S C -0.980 173.686 174.600 0.110 0.000 1.168 57 S CA -0.961 57.436 58.200 0.328 0.000 0.832 57 S CB 1.705 65.028 63.200 0.205 0.000 1.166 57 S HN 0.507 nan 8.310 nan 0.000 0.493 58 S N -0.781 114.976 115.700 0.095 0.000 2.503 58 S HA 0.688 5.158 4.470 -0.000 0.000 0.301 58 S C 0.703 175.308 174.600 0.007 0.000 1.087 58 S CA -0.227 57.949 58.200 -0.040 0.000 1.042 58 S CB 1.255 64.420 63.200 -0.058 0.000 1.043 58 S HN 1.310 nan 8.310 nan 0.000 0.489 59 A N 2.514 125.324 122.820 -0.017 0.000 2.169 59 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 59 A C 0.686 178.275 177.584 0.009 0.000 1.153 59 A CA 0.272 52.310 52.037 0.002 0.000 0.756 59 A CB -0.208 18.791 19.000 -0.002 0.000 0.813 59 A HN 0.788 nan 8.150 nan 0.000 0.471 60 D N 0.295 120.701 120.400 0.011 0.000 2.280 60 D HA 0.211 4.851 4.640 -0.000 0.000 0.243 60 D C -1.639 174.673 176.300 0.019 0.000 1.129 60 D CA -1.718 52.304 54.000 0.036 0.000 0.848 60 D CB 1.611 42.461 40.800 0.082 0.000 1.107 60 D HN 0.067 nan 8.370 nan 0.000 0.471 61 P HA -0.039 nan 4.420 nan 0.000 0.226 61 P C 0.444 177.680 177.300 -0.107 0.000 1.153 61 P CA 0.925 64.005 63.100 -0.033 0.000 0.777 61 P CB 0.624 32.308 31.700 -0.026 0.000 0.794 62 E N -1.805 118.277 120.200 -0.196 0.000 2.372 62 E HA 0.147 4.497 4.350 -0.000 0.000 0.201 62 E C -0.171 175.967 176.600 -0.769 0.000 0.938 62 E CA 0.191 56.272 56.400 -0.532 0.000 0.944 62 E CB 0.219 29.448 29.700 -0.785 0.000 0.937 62 E HN 0.205 nan 8.360 nan 0.000 0.495 63 F N -0.213 119.745 119.950 0.012 0.000 2.518 63 F HA 0.243 4.770 4.527 -0.000 0.000 0.323 63 F C 0.331 176.148 175.800 0.029 0.000 1.129 63 F CA -1.190 56.818 58.000 0.014 0.000 0.920 63 F CB 1.088 40.071 39.000 -0.029 0.000 1.160 63 F HN -0.152 nan 8.300 nan 0.000 0.440 64 F N 2.801 122.784 119.950 0.055 0.000 2.059 64 F HA 0.349 4.876 4.527 -0.000 0.000 0.289 64 F C -0.130 175.626 175.800 -0.074 0.000 1.128 64 F CA 1.337 59.319 58.000 -0.030 0.000 1.181 64 F CB 0.211 39.169 39.000 -0.070 0.000 1.012 64 F HN 0.171 nan 8.300 nan 0.000 0.473 65 L N -0.323 120.914 121.223 0.024 0.000 2.476 65 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 65 L C 0.646 177.509 176.870 -0.012 0.000 0.965 65 L CA -0.355 54.400 54.840 -0.142 0.000 0.845 65 L CB 1.813 43.707 42.059 -0.275 0.000 1.259 65 L HN 0.160 nan 8.230 nan 0.000 0.403 66 A N 2.553 125.283 122.820 -0.149 0.000 1.877 66 A HA 0.053 4.372 4.320 -0.000 0.000 0.216 66 A C 0.389 177.892 177.584 -0.135 0.000 1.186 66 A CA 2.188 54.080 52.037 -0.242 0.000 0.620 66 A CB -0.429 18.183 19.000 -0.647 0.000 0.822 66 A HN 1.012 nan 8.150 nan 0.000 0.443 67 H N -6.832 112.218 119.070 -0.032 0.000 2.896 67 H HA 0.294 4.850 4.556 -0.000 0.000 0.237 67 H C -1.050 174.258 175.328 -0.032 0.000 1.374 67 H CA -0.718 55.319 56.048 -0.018 0.000 1.224 67 H CB -0.474 29.280 29.762 -0.014 0.000 1.789 67 H HN 0.137 nan 8.280 nan 0.000 0.411 68 V N 1.202 121.223 119.914 0.177 0.000 2.740 68 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 68 V C 0.625 176.841 176.094 0.203 0.000 1.054 68 V CA 0.486 62.850 62.300 0.106 0.000 1.106 68 V CB 0.778 32.585 31.823 -0.027 0.000 0.957 68 V HN 0.862 nan 8.190 nan 0.000 0.486 69 D N 3.680 124.149 120.400 0.115 0.000 2.520 69 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 69 D C 0.908 177.299 176.300 0.150 0.000 1.160 69 D CA 0.532 54.600 54.000 0.113 0.000 0.877 69 D CB 0.699 41.548 40.800 0.082 0.000 1.150 69 D HN 0.486 nan 8.370 nan 0.000 0.494 70 M N 3.054 122.753 119.600 0.166 0.000 2.476 70 M HA -0.036 4.444 4.480 -0.000 0.000 0.262 70 M C 1.488 177.867 176.300 0.132 0.000 1.079 70 M CA 0.836 56.219 55.300 0.138 0.000 1.104 70 M CB 0.177 32.840 32.600 0.106 0.000 1.409 70 M HN 0.255 nan 8.290 nan 0.000 0.467 71 R N -0.130 120.438 120.500 0.114 0.000 2.356 71 R HA 0.197 4.537 4.340 -0.000 0.000 0.234 71 R C 1.684 178.057 176.300 0.122 0.000 0.929 71 R CA 0.056 56.218 56.100 0.104 0.000 1.084 71 R CB -0.174 30.170 30.300 0.074 0.000 1.105 71 R HN 0.408 nan 8.270 nan 0.000 0.515 72 I N 0.483 121.146 120.570 0.155 0.000 2.454 72 I HA -0.143 4.026 4.170 -0.000 0.000 0.254 72 I C 1.882 178.106 176.117 0.178 0.000 1.156 72 I CA 1.193 62.594 61.300 0.169 0.000 1.433 72 I CB 0.008 38.146 38.000 0.229 0.000 1.082 72 I HN 0.234 nan 8.210 nan 0.000 0.432 73 G N -0.265 108.661 108.800 0.211 0.000 2.598 73 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.215 73 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.215 73 G C 1.332 176.312 174.900 0.134 0.000 1.131 73 G CA 0.146 45.368 45.100 0.204 0.000 0.785 73 G HN 0.460 nan 8.290 nan 0.000 0.539 74 E N -0.006 120.259 120.200 0.109 0.000 2.347 74 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 74 E C 0.479 177.116 176.600 0.063 0.000 1.008 74 E CA 0.543 56.988 56.400 0.075 0.000 0.852 74 E CB 0.100 29.838 29.700 0.063 0.000 0.783 74 E HN 0.297 nan 8.360 nan 0.000 0.505 75 K N 0.642 121.084 120.400 0.069 0.000 2.606 75 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 75 K C 0.320 176.954 176.600 0.056 0.000 1.048 75 K CA -0.265 56.055 56.287 0.055 0.000 1.017 75 K CB 0.793 33.322 32.500 0.048 0.000 1.413 75 K HN -0.064 nan 8.250 nan 0.000 0.568 76 M N 0.765 120.400 119.600 0.057 0.000 2.279 76 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 76 M C 1.246 177.569 176.300 0.039 0.000 1.062 76 M CA 1.570 56.904 55.300 0.057 0.000 1.099 76 M CB -0.428 32.206 32.600 0.058 0.000 1.394 76 M HN 0.522 nan 8.290 nan 0.000 0.426 77 D N 0.137 120.556 120.400 0.032 0.000 2.097 77 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 77 D C 1.855 178.165 176.300 0.017 0.000 0.989 77 D CA 1.609 55.623 54.000 0.022 0.000 0.827 77 D CB 0.309 41.121 40.800 0.021 0.000 0.966 77 D HN 0.310 nan 8.370 nan 0.000 0.456 78 A N 1.008 123.841 122.820 0.021 0.000 1.883 78 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 78 A C 2.170 179.756 177.584 0.004 0.000 1.186 78 A CA 1.086 53.133 52.037 0.016 0.000 0.624 78 A CB -0.742 18.272 19.000 0.024 0.000 0.822 78 A HN 0.255 nan 8.150 nan 0.000 0.444 79 L N -0.597 120.632 121.223 0.009 0.000 2.093 79 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 79 L C 2.496 179.346 176.870 -0.034 0.000 1.085 79 L CA 1.808 56.636 54.840 -0.019 0.000 0.755 79 L CB -0.592 41.475 42.059 0.013 0.000 0.904 79 L HN 0.367 nan 8.230 nan 0.000 0.435 80 Q N -0.424 119.372 119.800 -0.006 0.000 2.061 80 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 80 Q C 2.154 178.144 176.000 -0.016 0.000 0.984 80 Q CA 1.852 57.651 55.803 -0.006 0.000 0.846 80 Q CB -0.268 28.475 28.738 0.008 0.000 0.902 80 Q HN 0.570 nan 8.270 nan 0.000 0.421 81 E N 0.861 121.054 120.200 -0.013 0.000 2.077 81 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 81 E C 2.061 178.645 176.600 -0.027 0.000 0.989 81 E CA 0.946 57.339 56.400 -0.013 0.000 0.800 81 E CB -0.370 29.327 29.700 -0.005 0.000 0.746 81 E HN 0.307 nan 8.360 nan 0.000 0.452 82 L N -0.114 121.085 121.223 -0.041 0.000 2.046 82 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 82 L C 2.534 179.354 176.870 -0.082 0.000 1.077 82 L CA 1.260 56.061 54.840 -0.065 0.000 0.747 82 L CB -0.581 41.421 42.059 -0.094 0.000 0.896 82 L HN 0.237 nan 8.230 nan 0.000 0.432 83 A N -0.052 122.716 122.820 -0.088 0.000 1.873 83 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 83 A C 2.527 180.081 177.584 -0.051 0.000 1.186 83 A CA 1.559 53.544 52.037 -0.086 0.000 0.616 83 A CB -0.821 18.136 19.000 -0.070 0.000 0.823 83 A HN 0.376 nan 8.150 nan 0.000 0.442 84 A N 0.084 122.884 122.820 -0.033 0.000 2.032 84 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 84 A C 2.135 179.705 177.584 -0.022 0.000 1.165 84 A CA 2.243 54.268 52.037 -0.020 0.000 0.645 84 A CB -0.644 18.349 19.000 -0.012 0.000 0.807 84 A HN 1.094 nan 8.150 nan 0.000 0.453 85 S N -1.650 114.033 115.700 -0.028 0.000 2.593 85 S HA 0.646 5.116 4.470 -0.000 0.000 0.236 85 S C 0.626 175.206 174.600 -0.033 0.000 0.991 85 S CA 0.184 58.369 58.200 -0.025 0.000 0.963 85 S CB -0.320 62.868 63.200 -0.020 0.000 0.865 85 S HN 0.801 nan 8.310 nan 0.000 0.488 86 A N 2.891 125.685 122.820 -0.043 0.000 2.425 86 A HA 0.596 4.915 4.320 -0.000 0.000 0.242 86 A C -2.207 175.355 177.584 -0.038 0.000 1.077 86 A CA -1.124 50.884 52.037 -0.048 0.000 0.781 86 A CB -0.726 18.236 19.000 -0.065 0.000 1.020 86 A HN 0.355 nan 8.150 nan 0.000 0.494 87 P HA 0.298 nan 4.420 nan 0.000 0.268 87 P C -0.066 177.215 177.300 -0.032 0.000 1.208 87 P CA 0.265 63.342 63.100 -0.039 0.000 0.777 87 P CB 0.342 32.011 31.700 -0.051 0.000 0.875 88 A N 2.411 125.214 122.820 -0.029 0.000 2.565 88 A HA 0.058 4.378 4.320 -0.000 0.000 0.237 88 A C 0.803 178.377 177.584 -0.017 0.000 1.053 88 A CA 0.503 52.528 52.037 -0.020 0.000 0.755 88 A CB -0.734 18.255 19.000 -0.018 0.000 0.980 88 A HN 0.754 nan 8.150 nan 0.000 0.506 89 D N -0.970 119.425 120.400 -0.008 0.000 3.079 89 D HA -0.145 4.495 4.640 -0.000 0.000 0.214 89 D C -0.379 175.919 176.300 -0.003 0.000 1.145 89 D CA 1.543 55.542 54.000 -0.001 0.000 0.958 89 D CB -1.825 38.974 40.800 -0.001 0.000 1.117 89 D HN 0.438 nan 8.370 nan 0.000 0.416 90 V N 1.414 121.321 119.914 -0.012 0.000 2.483 90 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 90 V C 0.487 176.560 176.094 -0.036 0.000 1.027 90 V CA -1.098 61.190 62.300 -0.019 0.000 0.855 90 V CB 2.057 33.870 31.823 -0.016 0.000 0.995 90 V HN 0.246 nan 8.190 nan 0.000 0.424 91 N N 3.898 122.569 118.700 -0.049 0.000 2.347 91 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 91 N C 0.923 176.343 175.510 -0.150 0.000 1.274 91 N CA -0.121 52.883 53.050 -0.077 0.000 0.941 91 N CB 1.115 39.568 38.487 -0.055 0.000 1.200 91 N HN 0.231 nan 8.380 nan 0.000 0.514 92 V N -0.083 119.676 119.914 -0.258 0.000 2.490 92 V HA -0.144 3.975 4.120 -0.000 0.000 0.250 92 V C 1.218 177.042 176.094 -0.451 0.000 1.061 92 V CA 1.668 63.737 62.300 -0.385 0.000 1.064 92 V CB -0.967 30.546 31.823 -0.517 0.000 0.670 92 V HN 0.595 nan 8.190 nan 0.000 0.461 93 F N 0.178 120.013 119.950 -0.192 0.000 2.219 93 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 93 F C 2.537 178.237 175.800 -0.166 0.000 1.086 93 F CA 1.378 59.250 58.000 -0.212 0.000 1.330 93 F CB -0.851 37.918 39.000 -0.385 0.000 1.047 93 F HN 0.138 nan 8.300 nan 0.000 0.495 94 Q N 0.186 119.964 119.800 -0.038 0.000 2.226 94 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 94 Q C 2.412 178.416 176.000 0.007 0.000 0.975 94 Q CA 1.216 56.996 55.803 -0.038 0.000 0.866 94 Q CB -0.454 28.241 28.738 -0.072 0.000 0.915 94 Q HN 0.423 nan 8.270 nan 0.000 0.440 95 A N 0.308 123.112 122.820 -0.027 0.000 2.024 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 95 A C 2.261 179.846 177.584 0.002 0.000 1.164 95 A CA 1.254 53.281 52.037 -0.017 0.000 0.643 95 A CB -0.526 18.441 19.000 -0.055 0.000 0.806 95 A HN 0.215 nan 8.150 nan 0.000 0.451 96 V N -0.274 119.646 119.914 0.011 0.000 2.244 96 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 96 V C 2.860 178.927 176.094 -0.045 0.000 1.042 96 V CA 2.031 64.334 62.300 0.006 0.000 1.006 96 V CB -1.512 30.353 31.823 0.069 0.000 0.641 96 V HN 0.575 nan 8.190 nan 0.000 0.446 97 G N -0.429 108.389 108.800 0.029 0.000 2.418 97 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 97 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 97 G C 1.468 176.384 174.900 0.027 0.000 1.158 97 G CA 0.666 45.797 45.100 0.050 0.000 0.771 97 G HN 0.481 nan 8.290 nan 0.000 0.545 98 E N 0.075 120.347 120.200 0.119 0.000 2.106 98 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 98 E C 2.476 179.183 176.600 0.180 0.000 0.984 98 E CA 0.404 56.909 56.400 0.175 0.000 0.806 98 E CB -0.429 29.381 29.700 0.184 0.000 0.750 98 E HN 0.376 nan 8.360 nan 0.000 0.458 99 L N 1.041 122.304 121.223 0.066 0.000 2.017 99 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 99 L C 2.217 179.092 176.870 0.007 0.000 1.073 99 L CA 1.394 56.261 54.840 0.045 0.000 0.745 99 L CB -0.489 41.573 42.059 0.006 0.000 0.894 99 L HN 0.042 nan 8.230 nan 0.000 0.432 100 I N -0.976 119.535 120.570 -0.098 0.000 2.226 100 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 100 I C 2.579 178.604 176.117 -0.152 0.000 1.100 100 I CA 1.098 62.301 61.300 -0.161 0.000 1.374 100 I CB -0.392 37.364 38.000 -0.405 0.000 1.057 100 I HN 0.218 nan 8.210 nan 0.000 0.413 101 R N -0.051 120.319 120.500 -0.216 0.000 2.127 101 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 101 R C 1.360 177.404 176.300 -0.427 0.000 1.134 101 R CA 1.346 57.229 56.100 -0.361 0.000 0.975 101 R CB -0.399 29.608 30.300 -0.490 0.000 0.865 101 R HN 0.525 nan 8.270 nan 0.000 0.447 102 H N -1.068 117.970 119.070 -0.053 0.000 2.549 102 H HA 0.108 4.664 4.556 -0.000 0.000 0.279 102 H C 0.006 175.322 175.328 -0.020 0.000 1.018 102 H CA -0.383 55.647 56.048 -0.031 0.000 1.175 102 H CB 0.350 30.098 29.762 -0.022 0.000 1.485 102 H HN -0.036 nan 8.280 nan 0.000 0.543 103 Q N 2.070 121.895 119.800 0.042 0.000 2.364 103 Q HA 0.046 4.386 4.340 -0.000 0.000 0.267 103 Q C -1.556 174.460 176.000 0.027 0.000 0.999 103 Q CA -1.521 54.306 55.803 0.039 0.000 0.886 103 Q CB 1.042 29.802 28.738 0.037 0.000 1.243 103 Q HN 0.119 nan 8.270 nan 0.000 0.415 104 P HA -0.056 nan 4.420 nan 0.000 0.219 104 P C -0.547 176.761 177.300 0.013 0.000 1.154 104 P CA 0.704 63.816 63.100 0.020 0.000 0.826 104 P CB 0.343 32.054 31.700 0.019 0.000 0.795 105 Q N -0.084 119.723 119.800 0.011 0.000 2.421 105 Q HA 0.165 4.505 4.340 -0.000 0.000 0.255 105 Q C -0.194 175.813 176.000 0.011 0.000 1.013 105 Q CA -0.049 55.759 55.803 0.007 0.000 0.895 105 Q CB 0.041 28.777 28.738 -0.003 0.000 1.271 105 Q HN -0.136 nan 8.270 nan 0.000 0.460 106 V N 2.368 122.291 119.914 0.013 0.000 2.493 106 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 106 V C 0.282 176.398 176.094 0.037 0.000 1.016 106 V CA 0.163 62.477 62.300 0.024 0.000 1.097 106 V CB -0.304 31.538 31.823 0.031 0.000 0.947 106 V HN 0.884 nan 8.190 nan 0.000 0.479 107 T N 4.218 118.806 114.554 0.057 0.000 2.794 107 T HA 0.796 5.145 4.350 -0.000 0.000 0.280 107 T C -0.696 174.092 174.700 0.147 0.000 0.987 107 T CA -0.602 61.574 62.100 0.126 0.000 0.993 107 T CB 1.241 70.232 68.868 0.206 0.000 0.939 107 T HN 0.360 nan 8.240 nan 0.000 0.449 108 I N 2.657 123.352 120.570 0.208 0.000 2.499 108 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 108 I C -0.728 175.587 176.117 0.331 0.000 1.048 108 I CA -1.390 60.040 61.300 0.218 0.000 1.062 108 I CB 2.429 40.571 38.000 0.236 0.000 1.238 108 I HN 0.395 nan 8.210 nan 0.000 0.426 109 V N 5.997 126.051 119.914 0.234 0.000 2.394 109 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 109 V C 0.076 176.252 176.094 0.137 0.000 1.031 109 V CA -0.648 61.788 62.300 0.227 0.000 0.881 109 V CB 1.703 33.551 31.823 0.041 0.000 0.982 109 V HN 0.619 nan 8.190 nan 0.000 0.451 110 K N 4.982 125.497 120.400 0.192 0.000 2.292 110 K HA 0.488 4.807 4.320 -0.000 0.000 0.270 110 K C -1.182 175.433 176.600 0.024 0.000 1.062 110 K CA -0.659 55.718 56.287 0.148 0.000 0.916 110 K CB 0.888 33.505 32.500 0.194 0.000 1.166 110 K HN 0.512 nan 8.250 nan 0.000 0.458 111 L N 4.992 126.148 121.223 -0.112 0.000 2.283 111 L HA 0.407 4.746 4.340 -0.000 0.000 0.281 111 L C 0.219 177.035 176.870 -0.090 0.000 1.033 111 L CA 0.393 55.087 54.840 -0.243 0.000 0.848 111 L CB 1.134 42.952 42.059 -0.402 0.000 1.226 111 L HN 0.786 nan 8.230 nan 0.000 0.429 112 A N 3.422 126.235 122.820 -0.011 0.000 2.014 112 A HA 0.626 4.946 4.320 -0.000 0.000 0.210 112 A C 1.008 178.570 177.584 -0.037 0.000 1.188 112 A CA 0.754 52.784 52.037 -0.011 0.000 0.731 112 A CB -0.286 18.726 19.000 0.021 0.000 0.858 112 A HN 0.726 nan 8.150 nan 0.000 0.464 113 G N -0.446 108.341 108.800 -0.021 0.000 3.135 113 G HA2 0.501 4.461 3.960 -0.000 0.000 0.159 113 G HA3 0.501 4.461 3.960 -0.000 0.000 0.159 113 G C -0.716 174.153 174.900 -0.052 0.000 1.244 113 G CA -0.683 44.376 45.100 -0.068 0.000 0.965 113 G HN 0.206 nan 8.290 nan 0.000 0.599 114 K N 0.080 120.450 120.400 -0.050 0.000 2.172 114 K HA 0.626 4.946 4.320 -0.000 0.000 0.276 114 K C -0.670 176.033 176.600 0.172 0.000 1.013 114 K CA -0.204 56.111 56.287 0.046 0.000 0.913 114 K CB 1.833 34.381 32.500 0.079 0.000 1.055 114 K HN 0.510 nan 8.250 nan 0.000 0.461 115 A N 3.821 126.702 122.820 0.102 0.000 2.359 115 A HA 0.551 4.871 4.320 -0.000 0.000 0.303 115 A C -0.857 176.790 177.584 0.105 0.000 1.066 115 A CA -0.857 51.259 52.037 0.131 0.000 0.730 115 A CB 0.928 19.971 19.000 0.072 0.000 1.211 115 A HN 0.761 nan 8.150 nan 0.000 0.439 116 R N 1.249 121.843 120.500 0.157 0.000 2.854 116 R HA 0.758 5.097 4.340 -0.000 0.000 0.271 116 R C 0.836 177.243 176.300 0.179 0.000 0.994 116 R CA -0.093 56.110 56.100 0.172 0.000 0.945 116 R CB 1.885 32.303 30.300 0.198 0.000 1.194 116 R HN 1.721 nan 8.270 nan 0.000 0.476 117 G N 0.833 109.731 108.800 0.162 0.000 2.591 117 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.298 117 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.298 117 G C 0.936 175.903 174.900 0.113 0.000 1.195 117 G CA 0.282 45.453 45.100 0.118 0.000 0.989 117 G HN 0.796 nan 8.290 nan 0.000 0.551 118 G N 0.589 109.435 108.800 0.078 0.000 2.479 118 G HA2 0.216 4.175 3.960 -0.000 0.000 0.220 118 G HA3 0.216 4.175 3.960 -0.000 0.000 0.220 118 G C 1.785 176.784 174.900 0.164 0.000 1.115 118 G CA 1.966 47.121 45.100 0.090 0.000 0.757 118 G HN 1.733 nan 8.290 nan 0.000 0.560 119 G N 0.968 109.854 108.800 0.143 0.000 2.402 119 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 119 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 119 G C 1.995 177.011 174.900 0.193 0.000 1.162 119 G CA 1.336 46.528 45.100 0.153 0.000 0.777 119 G HN 0.574 nan 8.290 nan 0.000 0.539 120 A N 0.835 123.748 122.820 0.155 0.000 1.969 120 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 120 A C 2.133 179.855 177.584 0.231 0.000 1.169 120 A CA 1.751 53.857 52.037 0.115 0.000 0.635 120 A CB -0.283 18.821 19.000 0.173 0.000 0.810 120 A HN 0.460 nan 8.150 nan 0.000 0.445 121 E N -1.195 119.166 120.200 0.268 0.000 2.077 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 121 E C 1.731 178.535 176.600 0.340 0.000 0.989 121 E CA 1.182 57.781 56.400 0.331 0.000 0.800 121 E CB -0.299 29.525 29.700 0.207 0.000 0.746 121 E HN 0.722 nan 8.360 nan 0.000 0.452 122 F N 1.330 121.346 119.950 0.110 0.000 2.069 122 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 122 F C 2.223 177.994 175.800 -0.049 0.000 1.113 122 F CA 1.210 59.222 58.000 0.021 0.000 1.214 122 F CB -0.066 38.959 39.000 0.041 0.000 0.978 122 F HN -0.185 nan 8.300 nan 0.000 0.474 123 V N 0.373 120.455 119.914 0.279 0.000 2.287 123 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 123 V C 2.602 178.661 176.094 -0.059 0.000 1.053 123 V CA 1.911 64.216 62.300 0.009 0.000 1.027 123 V CB -1.456 30.223 31.823 -0.241 0.000 0.646 123 V HN 0.498 nan 8.190 nan 0.000 0.447 124 A N -0.469 122.364 122.820 0.022 0.000 2.066 124 A HA 0.097 4.416 4.320 -0.000 0.000 0.218 124 A C 2.296 179.780 177.584 -0.167 0.000 1.157 124 A CA 1.550 53.618 52.037 0.051 0.000 0.670 124 A CB -0.468 18.748 19.000 0.360 0.000 0.804 124 A HN 0.559 nan 8.150 nan 0.000 0.453 125 A N -0.188 122.461 122.820 -0.284 0.000 2.016 125 A HA 0.522 4.842 4.320 -0.000 0.000 0.217 125 A C 1.525 178.887 177.584 -0.370 0.000 1.162 125 A CA 0.808 52.519 52.037 -0.545 0.000 0.662 125 A CB -0.784 17.910 19.000 -0.510 0.000 0.812 125 A HN 0.939 nan 8.150 nan 0.000 0.450 126 A N 0.271 122.936 122.820 -0.259 0.000 2.448 126 A HA 0.289 4.609 4.320 -0.000 0.000 0.239 126 A C 0.764 178.266 177.584 -0.137 0.000 1.080 126 A CA 0.221 52.165 52.037 -0.155 0.000 0.779 126 A CB 0.143 19.114 19.000 -0.048 0.000 1.026 126 A HN 0.340 nan 8.150 nan 0.000 0.499 127 D N 0.157 120.506 120.400 -0.084 0.000 2.133 127 D HA -0.095 4.544 4.640 -0.000 0.000 0.195 127 D C 0.797 177.038 176.300 -0.099 0.000 0.997 127 D CA 2.223 56.175 54.000 -0.080 0.000 0.840 127 D CB -0.182 40.597 40.800 -0.035 0.000 0.947 127 D HN 0.717 nan 8.370 nan 0.000 0.452 128 M N -1.709 117.821 119.600 -0.116 0.000 2.470 128 M HA 0.704 5.183 4.480 -0.000 0.000 0.285 128 M C -1.790 174.288 176.300 -0.371 0.000 1.213 128 M CA -1.102 54.036 55.300 -0.270 0.000 0.901 128 M CB 3.138 35.579 32.600 -0.264 0.000 1.718 128 M HN -0.207 nan 8.290 nan 0.000 0.469 129 A N 2.562 125.039 122.820 -0.572 0.000 2.359 129 A HA 0.888 5.208 4.320 -0.000 0.000 0.303 129 A C -1.933 175.256 177.584 -0.659 0.000 1.066 129 A CA -0.462 51.296 52.037 -0.466 0.000 0.730 129 A CB 0.970 19.791 19.000 -0.299 0.000 1.211 129 A HN 0.720 nan 8.150 nan 0.000 0.439 130 F N 1.322 121.243 119.950 -0.048 0.000 2.482 130 F HA 0.738 5.265 4.527 -0.000 0.000 0.331 130 F C 0.550 176.285 175.800 -0.108 0.000 1.115 130 F CA -0.419 57.540 58.000 -0.069 0.000 0.955 130 F CB 2.395 41.385 39.000 -0.017 0.000 1.136 130 F HN 0.751 nan 8.300 nan 0.000 0.452 131 A N 1.528 124.362 122.820 0.024 0.000 2.401 131 A HA 0.876 5.196 4.320 -0.000 0.000 0.310 131 A C -0.922 176.636 177.584 -0.044 0.000 1.075 131 A CA -0.878 51.127 52.037 -0.053 0.000 0.746 131 A CB 1.082 20.010 19.000 -0.119 0.000 1.277 131 A HN 0.952 nan 8.150 nan 0.000 0.425 132 A N 0.929 123.719 122.820 -0.049 0.000 2.404 132 A HA 0.532 4.852 4.320 -0.000 0.000 0.273 132 A C 1.342 178.895 177.584 -0.051 0.000 1.144 132 A CA 0.292 52.301 52.037 -0.046 0.000 0.806 132 A CB -0.145 18.833 19.000 -0.037 0.000 1.080 132 A HN 2.050 nan 8.150 nan 0.000 0.509 133 A N 2.663 125.454 122.820 -0.048 0.000 1.908 133 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 133 A C 1.681 179.241 177.584 -0.040 0.000 1.181 133 A CA 2.122 54.134 52.037 -0.043 0.000 0.627 133 A CB -0.405 18.572 19.000 -0.038 0.000 0.818 133 A HN 0.829 nan 8.150 nan 0.000 0.445 134 E N -1.020 119.157 120.200 -0.038 0.000 2.285 134 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 134 E C 1.824 178.398 176.600 -0.043 0.000 0.997 134 E CA 1.482 57.860 56.400 -0.037 0.000 0.845 134 E CB -0.009 29.672 29.700 -0.032 0.000 0.782 134 E HN 0.827 nan 8.360 nan 0.000 0.491 135 T N -3.332 111.192 114.554 -0.050 0.000 2.966 135 T HA 0.459 4.809 4.350 -0.000 0.000 0.254 135 T C 0.848 175.505 174.700 -0.071 0.000 0.961 135 T CA -0.016 62.048 62.100 -0.060 0.000 0.915 135 T CB 0.200 69.034 68.868 -0.058 0.000 1.186 135 T HN 0.084 nan 8.240 nan 0.000 0.505 136 A N 0.636 123.413 122.820 -0.071 0.000 2.304 136 A HA 0.792 5.112 4.320 -0.000 0.000 0.271 136 A C 0.517 178.051 177.584 -0.083 0.000 1.091 136 A CA -0.045 51.940 52.037 -0.087 0.000 0.812 136 A CB 0.212 19.147 19.000 -0.108 0.000 1.056 136 A HN 0.855 nan 8.150 nan 0.000 0.489 137 G N -0.379 108.367 108.800 -0.089 0.000 2.733 137 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 137 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 137 G C -1.573 173.264 174.900 -0.105 0.000 1.422 137 G CA -0.505 44.557 45.100 -0.064 0.000 0.942 137 G HN 0.672 nan 8.290 nan 0.000 0.510 138 L N 1.010 122.154 121.223 -0.131 0.000 2.409 138 L HA 0.814 5.154 4.340 -0.000 0.000 0.272 138 L C 0.276 177.155 176.870 0.016 0.000 0.980 138 L CA -0.692 53.967 54.840 -0.300 0.000 0.826 138 L CB 2.483 43.937 42.059 -1.010 0.000 1.268 138 L HN 0.817 nan 8.230 nan 0.000 0.407 139 G N 1.784 110.676 108.800 0.154 0.000 2.706 139 G HA2 0.496 4.455 3.960 -0.000 0.000 0.297 139 G HA3 0.496 4.455 3.960 -0.000 0.000 0.297 139 G C -1.545 173.555 174.900 0.334 0.000 1.403 139 G CA -0.382 44.935 45.100 0.362 0.000 0.954 139 G HN 0.296 nan 8.290 nan 0.000 0.500 140 Q N 1.743 121.741 119.800 0.330 0.000 2.465 140 Q HA 0.208 4.548 4.340 -0.000 0.000 0.237 140 Q C 0.718 176.805 176.000 0.146 0.000 1.051 140 Q CA -0.698 55.228 55.803 0.205 0.000 0.874 140 Q CB 1.811 30.634 28.738 0.141 0.000 1.207 140 Q HN 0.542 nan 8.270 nan 0.000 0.508 141 I N 2.065 122.705 120.570 0.117 0.000 3.001 141 I HA -0.191 3.979 4.170 -0.000 0.000 0.268 141 I C 1.341 177.485 176.117 0.044 0.000 1.267 141 I CA 1.090 62.433 61.300 0.072 0.000 1.472 141 I CB 0.332 38.351 38.000 0.031 0.000 1.089 141 I HN 0.444 nan 8.210 nan 0.000 0.468 142 E N 0.755 120.986 120.200 0.051 0.000 2.097 142 E HA -0.235 4.114 4.350 -0.000 0.000 0.196 142 E C 2.315 178.951 176.600 0.060 0.000 1.000 142 E CA 1.573 58.005 56.400 0.054 0.000 0.804 142 E CB -0.527 29.215 29.700 0.071 0.000 0.740 142 E HN 0.586 nan 8.360 nan 0.000 0.454 143 A N 0.501 123.356 122.820 0.058 0.000 1.978 143 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 143 A C 2.049 179.656 177.584 0.039 0.000 1.170 143 A CA 1.098 53.166 52.037 0.050 0.000 0.636 143 A CB -0.549 18.480 19.000 0.049 0.000 0.810 143 A HN 0.220 nan 8.150 nan 0.000 0.448 144 L N -1.308 119.937 121.223 0.036 0.000 2.552 144 L HA 0.044 4.384 4.340 -0.000 0.000 0.227 144 L C 1.849 178.726 176.870 0.013 0.000 1.146 144 L CA 0.426 55.280 54.840 0.023 0.000 0.858 144 L CB -0.272 41.802 42.059 0.024 0.000 0.969 144 L HN 0.417 nan 8.230 nan 0.000 0.451 145 M N -0.817 118.794 119.600 0.018 0.000 2.419 145 M HA 0.252 4.732 4.480 -0.000 0.000 0.252 145 M C 1.149 177.466 176.300 0.028 0.000 1.143 145 M CA 0.303 55.614 55.300 0.017 0.000 0.985 145 M CB 0.645 33.256 32.600 0.020 0.000 1.489 145 M HN 0.269 nan 8.290 nan 0.000 0.484 146 G N 2.553 111.368 108.800 0.025 0.000 2.147 146 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 146 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 146 G C 0.032 174.953 174.900 0.035 0.000 1.005 146 G CA 0.647 45.756 45.100 0.016 0.000 0.713 146 G HN 0.629 nan 8.290 nan 0.000 0.515 147 I N -2.730 117.883 120.570 0.073 0.000 3.466 147 I HA 0.917 5.086 4.170 -0.000 0.000 0.311 147 I C 0.293 176.487 176.117 0.128 0.000 1.155 147 I CA -2.092 59.276 61.300 0.113 0.000 0.959 147 I CB 1.757 39.874 38.000 0.196 0.000 1.332 147 I HN 0.204 nan 8.210 nan 0.000 0.483 148 I N -2.398 118.288 120.570 0.194 0.000 3.170 148 I HA 0.736 4.906 4.170 -0.000 0.000 0.312 148 I C -2.737 173.479 176.117 0.165 0.000 1.085 148 I CA -2.716 58.674 61.300 0.149 0.000 0.999 148 I CB 1.454 39.519 38.000 0.109 0.000 1.233 148 I HN 0.238 nan 8.210 nan 0.000 0.467 149 P HA 0.141 nan 4.420 nan 0.000 0.264 149 P C 0.258 177.464 177.300 -0.157 0.000 1.193 149 P CA 0.218 63.283 63.100 -0.058 0.000 0.763 149 P CB 0.688 32.346 31.700 -0.070 0.000 0.810 150 G N 2.111 110.644 108.800 -0.444 0.000 3.441 150 G HA2 0.248 4.208 3.960 -0.000 0.000 0.263 150 G HA3 0.248 4.208 3.960 -0.000 0.000 0.263 150 G C 0.831 175.350 174.900 -0.634 0.000 1.014 150 G CA -0.048 44.551 45.100 -0.835 0.000 0.833 150 G HN 0.605 nan 8.290 nan 0.000 0.514 151 G N -0.486 108.076 108.800 -0.397 0.000 3.805 151 G HA2 0.449 4.409 3.960 -0.000 0.000 0.290 151 G HA3 0.449 4.409 3.960 -0.000 0.000 0.290 151 G C 1.040 175.777 174.900 -0.272 0.000 1.077 151 G CA 0.129 45.093 45.100 -0.226 0.000 0.852 151 G HN 1.202 nan 8.290 nan 0.000 0.531 152 G N -0.839 107.710 108.800 -0.417 0.000 2.213 152 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 152 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 152 G C 1.417 175.732 174.900 -0.976 0.000 0.992 152 G CA 0.459 45.071 45.100 -0.814 0.000 0.632 152 G HN 1.015 nan 8.290 nan 0.000 0.511 153 G N 0.749 109.252 108.800 -0.495 0.000 2.442 153 G HA2 0.001 3.960 3.960 -0.000 0.000 0.219 153 G HA3 0.001 3.960 3.960 -0.000 0.000 0.219 153 G C 1.987 176.768 174.900 -0.197 0.000 1.141 153 G CA 2.808 47.765 45.100 -0.238 0.000 0.763 153 G HN 1.529 nan 8.290 nan 0.000 0.554 154 T N -1.413 113.021 114.554 -0.199 0.000 2.788 154 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 154 T C 2.205 176.820 174.700 -0.140 0.000 1.044 154 T CA 1.623 63.634 62.100 -0.148 0.000 1.139 154 T CB -0.176 68.630 68.868 -0.103 0.000 0.867 154 T HN 0.237 nan 8.240 nan 0.000 0.454 155 Q N -0.028 119.663 119.800 -0.181 0.000 2.163 155 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 155 Q C 2.184 178.212 176.000 0.047 0.000 0.954 155 Q CA 1.022 56.773 55.803 -0.088 0.000 0.851 155 Q CB -0.532 28.150 28.738 -0.093 0.000 0.928 155 Q HN 0.646 nan 8.270 nan 0.000 0.459 156 Y N 0.896 121.168 120.300 -0.046 0.000 2.200 156 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 156 Y C 2.335 178.189 175.900 -0.076 0.000 1.137 156 Y CA 0.204 58.283 58.100 -0.035 0.000 1.163 156 Y CB -1.036 37.429 38.460 0.009 0.000 0.988 156 Y HN 0.001 nan 8.280 nan 0.000 0.518 157 L N -0.390 120.826 121.223 -0.012 0.000 2.017 157 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 157 L C 2.776 179.553 176.870 -0.155 0.000 1.073 157 L CA 1.445 56.151 54.840 -0.224 0.000 0.745 157 L CB -0.454 41.373 42.059 -0.387 0.000 0.894 157 L HN 0.084 nan 8.230 nan 0.000 0.432 158 R N 0.011 120.450 120.500 -0.102 0.000 2.083 158 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 158 R C 2.194 178.461 176.300 -0.054 0.000 1.137 158 R CA 1.662 57.713 56.100 -0.081 0.000 0.951 158 R CB -0.525 29.739 30.300 -0.059 0.000 0.851 158 R HN 0.427 nan 8.270 nan 0.000 0.434 159 G N 0.091 108.881 108.800 -0.016 0.000 2.402 159 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 159 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 159 G C 1.440 176.330 174.900 -0.016 0.000 1.162 159 G CA 0.397 45.494 45.100 -0.005 0.000 0.777 159 G HN 0.307 nan 8.290 nan 0.000 0.539 160 R N -0.482 120.009 120.500 -0.015 0.000 2.112 160 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 160 R C 2.407 178.691 176.300 -0.026 0.000 1.080 160 R CA 1.236 57.334 56.100 -0.005 0.000 0.996 160 R CB -0.004 30.323 30.300 0.045 0.000 0.902 160 R HN 0.446 nan 8.270 nan 0.000 0.449 161 V N -3.266 116.597 119.914 -0.086 0.000 3.645 161 V HA 0.456 4.575 4.120 -0.000 0.000 0.275 161 V C 0.500 176.499 176.094 -0.158 0.000 1.356 161 V CA 0.372 62.597 62.300 -0.126 0.000 1.051 161 V CB 0.428 32.146 31.823 -0.176 0.000 0.828 161 V HN 0.364 nan 8.190 nan 0.000 0.441 162 G N 1.125 109.849 108.800 -0.126 0.000 2.690 162 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.686 162 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.686 162 G C 0.230 175.055 174.900 -0.124 0.000 1.277 162 G CA 0.209 45.242 45.100 -0.113 0.000 0.799 162 G HN 0.604 nan 8.290 nan 0.000 0.613 163 R N 0.777 121.220 120.500 -0.095 0.000 2.091 163 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 163 R C 2.445 178.688 176.300 -0.095 0.000 1.136 163 R CA 2.506 58.553 56.100 -0.088 0.000 0.959 163 R CB -0.446 29.817 30.300 -0.062 0.000 0.856 163 R HN 0.682 nan 8.270 nan 0.000 0.437 164 N N -0.181 118.461 118.700 -0.097 0.000 2.058 164 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 164 N C 1.800 177.244 175.510 -0.110 0.000 1.037 164 N CA 1.798 54.794 53.050 -0.090 0.000 0.848 164 N CB -0.093 38.340 38.487 -0.091 0.000 1.021 164 N HN 0.208 nan 8.380 nan 0.000 0.422 165 R N 0.266 120.659 120.500 -0.179 0.000 2.148 165 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 165 R C 2.162 178.353 176.300 -0.182 0.000 1.088 165 R CA 0.897 56.870 56.100 -0.211 0.000 0.985 165 R CB -0.154 29.854 30.300 -0.486 0.000 0.880 165 R HN 0.218 nan 8.270 nan 0.000 0.451 166 A N 1.150 123.850 122.820 -0.201 0.000 1.902 166 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 166 A C 2.095 179.584 177.584 -0.158 0.000 1.181 166 A CA 1.081 52.981 52.037 -0.228 0.000 0.623 166 A CB -0.450 18.437 19.000 -0.188 0.000 0.818 166 A HN 0.181 nan 8.150 nan 0.000 0.443 167 L N -0.774 120.390 121.223 -0.098 0.000 2.046 167 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 167 L C 2.699 179.558 176.870 -0.018 0.000 1.077 167 L CA 1.787 56.596 54.840 -0.051 0.000 0.747 167 L CB -0.433 41.605 42.059 -0.035 0.000 0.896 167 L HN 0.617 nan 8.230 nan 0.000 0.432 168 E N 0.172 120.372 120.200 0.001 0.000 2.038 168 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 168 E C 2.212 178.884 176.600 0.121 0.000 1.000 168 E CA 1.947 58.400 56.400 0.087 0.000 0.803 168 E CB 0.048 29.840 29.700 0.154 0.000 0.750 168 E HN 0.245 nan 8.360 nan 0.000 0.448 169 V N 0.786 120.693 119.914 -0.011 0.000 2.287 169 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 169 V C 2.525 178.616 176.094 -0.005 0.000 1.053 169 V CA 1.692 63.912 62.300 -0.134 0.000 1.027 169 V CB -0.437 30.993 31.823 -0.656 0.000 0.646 169 V HN 0.220 nan 8.190 nan 0.000 0.447 170 V N -0.533 119.349 119.914 -0.053 0.000 2.307 170 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 170 V C 2.166 178.284 176.094 0.040 0.000 1.045 170 V CA 1.944 64.239 62.300 -0.009 0.000 1.024 170 V CB -0.417 31.385 31.823 -0.036 0.000 0.651 170 V HN 0.435 nan 8.190 nan 0.000 0.449 171 L N 0.138 121.386 121.223 0.042 0.000 2.249 171 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 171 L C 2.726 179.639 176.870 0.071 0.000 1.090 171 L CA 1.538 56.408 54.840 0.049 0.000 0.802 171 L CB -0.825 41.255 42.059 0.035 0.000 0.947 171 L HN 0.543 nan 8.230 nan 0.000 0.453 172 T N -2.411 112.206 114.554 0.105 0.000 2.904 172 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 172 T C 1.412 176.186 174.700 0.125 0.000 1.059 172 T CA 0.570 62.739 62.100 0.115 0.000 1.137 172 T CB -0.208 68.749 68.868 0.148 0.000 0.879 172 T HN 0.335 nan 8.240 nan 0.000 0.467 173 A N 1.151 124.069 122.820 0.164 0.000 2.798 173 A HA -0.164 4.156 4.320 -0.000 0.000 0.282 173 A C 0.057 177.751 177.584 0.183 0.000 1.464 173 A CA 1.005 53.141 52.037 0.166 0.000 0.844 173 A CB -2.342 16.720 19.000 0.103 0.000 1.006 173 A HN 0.671 nan 8.150 nan 0.000 0.577 174 D N -1.261 119.272 120.400 0.223 0.000 2.348 174 D HA 0.465 5.104 4.640 -0.000 0.000 0.249 174 D C 0.281 176.710 176.300 0.215 0.000 1.110 174 D CA -0.293 53.775 54.000 0.114 0.000 0.967 174 D CB 0.718 41.471 40.800 -0.078 0.000 1.139 174 D HN 0.387 nan 8.370 nan 0.000 0.466 175 L N 1.693 122.972 121.223 0.094 0.000 2.278 175 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 175 L C -0.918 175.981 176.870 0.048 0.000 1.072 175 L CA -0.066 54.858 54.840 0.140 0.000 0.819 175 L CB -0.334 41.769 42.059 0.074 0.000 1.176 175 L HN 0.157 nan 8.230 nan 0.000 0.435 176 F N 3.378 123.359 119.950 0.051 0.000 2.410 176 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 176 F C 0.700 176.467 175.800 -0.054 0.000 1.106 176 F CA -0.695 57.314 58.000 0.016 0.000 1.163 176 F CB 0.679 39.752 39.000 0.122 0.000 1.129 176 F HN 0.626 nan 8.300 nan 0.000 0.516 177 D N 2.103 122.517 120.400 0.024 0.000 2.377 177 D HA 0.251 4.891 4.640 -0.000 0.000 0.245 177 D C 0.914 177.213 176.300 -0.003 0.000 1.196 177 D CA -0.275 53.719 54.000 -0.010 0.000 0.962 177 D CB 0.660 41.437 40.800 -0.040 0.000 1.127 177 D HN 0.494 nan 8.370 nan 0.000 0.471 178 A N 0.224 123.022 122.820 -0.037 0.000 1.902 178 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 178 A C 2.262 179.834 177.584 -0.021 0.000 1.181 178 A CA 2.527 54.535 52.037 -0.049 0.000 0.623 178 A CB -1.691 17.271 19.000 -0.063 0.000 0.818 178 A HN 0.764 nan 8.150 nan 0.000 0.443 179 E N -0.706 119.486 120.200 -0.012 0.000 2.077 179 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 179 E C 2.012 178.625 176.600 0.023 0.000 0.989 179 E CA 2.057 58.459 56.400 0.004 0.000 0.800 179 E CB -1.653 28.047 29.700 0.000 0.000 0.746 179 E HN 0.651 nan 8.360 nan 0.000 0.452 180 T N 0.132 114.693 114.554 0.012 0.000 2.777 180 T HA 0.146 4.495 4.350 -0.000 0.000 0.266 180 T C 2.412 177.095 174.700 -0.028 0.000 1.040 180 T CA 1.443 63.532 62.100 -0.018 0.000 1.141 180 T CB -0.374 68.470 68.868 -0.041 0.000 0.868 180 T HN 0.595 nan 8.240 nan 0.000 0.444 181 A N 1.647 124.504 122.820 0.063 0.000 1.877 181 A HA 0.126 4.445 4.320 -0.000 0.000 0.216 181 A C 2.658 180.335 177.584 0.155 0.000 1.186 181 A CA 1.881 54.002 52.037 0.140 0.000 0.620 181 A CB -1.160 17.848 19.000 0.012 0.000 0.822 181 A HN 0.507 nan 8.150 nan 0.000 0.443 182 A N 0.297 123.165 122.820 0.080 0.000 1.902 182 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 182 A C 2.528 180.189 177.584 0.129 0.000 1.181 182 A CA 2.393 54.479 52.037 0.080 0.000 0.623 182 A CB -1.043 17.980 19.000 0.038 0.000 0.818 182 A HN 1.051 nan 8.150 nan 0.000 0.443 183 S N -1.478 114.312 115.700 0.150 0.000 2.382 183 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 183 S C 1.847 176.628 174.600 0.302 0.000 1.027 183 S CA 1.498 59.816 58.200 0.196 0.000 0.991 183 S CB -0.730 62.592 63.200 0.202 0.000 0.823 183 S HN 0.497 nan 8.310 nan 0.000 0.469 184 Y N 2.268 122.622 120.300 0.091 0.000 2.439 184 Y HA 0.275 4.825 4.550 -0.000 0.000 0.292 184 Y C 2.319 178.247 175.900 0.047 0.000 1.130 184 Y CA -0.208 57.929 58.100 0.062 0.000 1.254 184 Y CB -0.876 37.619 38.460 0.058 0.000 1.000 184 Y HN 0.514 nan 8.280 nan 0.000 0.554 185 G N -2.159 106.777 108.800 0.227 0.000 2.157 185 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.239 185 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.239 185 G C 0.959 175.973 174.900 0.191 0.000 0.982 185 G CA 0.359 45.545 45.100 0.144 0.000 0.650 185 G HN 0.408 nan 8.290 nan 0.000 0.527 186 W N 1.643 122.954 121.300 0.018 0.000 2.436 186 W HA 0.357 5.017 4.660 -0.000 0.000 0.284 186 W C 1.357 177.839 176.519 -0.062 0.000 1.225 186 W CA 1.358 58.688 57.345 -0.025 0.000 1.271 186 W CB -0.049 29.383 29.460 -0.048 0.000 1.114 186 W HN 0.606 nan 8.180 nan 0.000 0.559 187 I N -2.729 117.895 120.570 0.089 0.000 3.108 187 I HA 0.433 4.603 4.170 -0.000 0.000 0.312 187 I C 0.887 176.962 176.117 -0.070 0.000 1.095 187 I CA -0.815 60.434 61.300 -0.084 0.000 1.000 187 I CB 1.302 39.196 38.000 -0.177 0.000 1.229 187 I HN -0.360 nan 8.210 nan 0.000 0.454 188 N N 0.711 119.303 118.700 -0.179 0.000 2.135 188 N HA 0.057 4.797 4.740 -0.000 0.000 0.186 188 N C 0.040 175.538 175.510 -0.020 0.000 1.027 188 N CA 1.048 54.015 53.050 -0.138 0.000 0.849 188 N CB -0.025 38.273 38.487 -0.315 0.000 1.002 188 N HN 0.487 nan 8.380 nan 0.000 0.425 189 R N -0.931 119.567 120.500 -0.004 0.000 2.634 189 R HA 0.637 4.977 4.340 -0.000 0.000 0.263 189 R C -2.011 174.307 176.300 0.029 0.000 1.060 189 R CA -0.450 55.692 56.100 0.070 0.000 0.898 189 R CB 1.291 31.700 30.300 0.183 0.000 1.253 189 R HN 0.075 nan 8.270 nan 0.000 0.461 190 A N 4.199 127.013 122.820 -0.010 0.000 2.305 190 A HA 0.776 5.096 4.320 -0.000 0.000 0.322 190 A C -1.116 176.421 177.584 -0.079 0.000 1.187 190 A CA -0.479 51.535 52.037 -0.038 0.000 0.825 190 A CB 0.495 19.476 19.000 -0.032 0.000 1.164 190 A HN 0.526 nan 8.150 nan 0.000 0.498 191 L N 2.323 123.483 121.223 -0.106 0.000 2.371 191 L HA 0.480 4.819 4.340 -0.000 0.000 0.262 191 L C -2.514 174.301 176.870 -0.092 0.000 1.006 191 L CA -2.414 52.334 54.840 -0.154 0.000 0.818 191 L CB 2.498 44.376 42.059 -0.302 0.000 1.354 191 L HN 0.397 nan 8.230 nan 0.000 0.415 192 P HA -0.025 nan 4.420 nan 0.000 0.264 192 P C 0.104 177.381 177.300 -0.038 0.000 1.183 192 P CA 0.127 63.200 63.100 -0.045 0.000 0.763 192 P CB 0.806 32.486 31.700 -0.032 0.000 0.807 193 A N 3.406 126.208 122.820 -0.030 0.000 1.940 193 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 193 A C 1.652 179.229 177.584 -0.012 0.000 1.176 193 A CA 1.819 53.842 52.037 -0.022 0.000 0.631 193 A CB -0.958 18.028 19.000 -0.023 0.000 0.814 193 A HN 0.463 nan 8.150 nan 0.000 0.446 194 D N -0.854 119.540 120.400 -0.010 0.000 2.355 194 D HA 0.013 4.652 4.640 -0.000 0.000 0.218 194 D C 1.464 177.767 176.300 0.004 0.000 1.004 194 D CA 0.687 54.685 54.000 -0.003 0.000 0.880 194 D CB 0.026 40.824 40.800 -0.004 0.000 0.911 194 D HN 0.685 nan 8.370 nan 0.000 0.528 195 E N -0.405 119.796 120.200 0.003 0.000 2.447 195 E HA 0.029 4.379 4.350 -0.000 0.000 0.204 195 E C 1.691 178.314 176.600 0.038 0.000 0.977 195 E CA -0.232 56.181 56.400 0.020 0.000 0.950 195 E CB 0.468 30.178 29.700 0.017 0.000 0.975 195 E HN 0.022 nan 8.360 nan 0.000 0.496 196 L N 1.836 123.066 121.223 0.013 0.000 2.042 196 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 196 L C 1.509 178.419 176.870 0.066 0.000 1.076 196 L CA 1.913 56.765 54.840 0.021 0.000 0.749 196 L CB -0.190 41.874 42.059 0.008 0.000 0.893 196 L HN 0.004 nan 8.230 nan 0.000 0.432 197 D N 0.001 120.432 120.400 0.051 0.000 2.097 197 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 197 D C 2.225 178.552 176.300 0.046 0.000 0.989 197 D CA 1.720 55.751 54.000 0.052 0.000 0.827 197 D CB -0.151 40.672 40.800 0.038 0.000 0.966 197 D HN 0.643 nan 8.370 nan 0.000 0.456 198 E N 0.506 120.730 120.200 0.040 0.000 2.150 198 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 198 E C 1.856 178.459 176.600 0.005 0.000 0.985 198 E CA 0.903 57.314 56.400 0.018 0.000 0.814 198 E CB -1.262 28.446 29.700 0.014 0.000 0.752 198 E HN 0.510 nan 8.360 nan 0.000 0.466 199 Y N 0.655 120.900 120.300 -0.091 0.000 2.114 199 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 199 Y C 2.560 178.335 175.900 -0.208 0.000 1.143 199 Y CA 2.072 60.078 58.100 -0.158 0.000 1.135 199 Y CB -0.203 38.141 38.460 -0.194 0.000 0.980 199 Y HN 0.128 nan 8.280 nan 0.000 0.499 200 V N 0.374 120.318 119.914 0.051 0.000 2.407 200 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 200 V C 1.873 177.949 176.094 -0.030 0.000 1.055 200 V CA 2.128 64.429 62.300 0.002 0.000 1.049 200 V CB -0.647 31.246 31.823 0.117 0.000 0.662 200 V HN 0.409 nan 8.190 nan 0.000 0.455 201 D N -0.285 120.102 120.400 -0.021 0.000 2.144 201 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 201 D C 2.286 178.546 176.300 -0.068 0.000 0.984 201 D CA 1.204 55.190 54.000 -0.024 0.000 0.834 201 D CB -0.252 40.542 40.800 -0.010 0.000 0.955 201 D HN 0.356 nan 8.370 nan 0.000 0.465 202 R N 0.654 121.077 120.500 -0.128 0.000 2.073 202 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 202 R C 2.122 178.310 176.300 -0.186 0.000 1.134 202 R CA 0.976 56.974 56.100 -0.170 0.000 0.952 202 R CB -0.333 29.823 30.300 -0.240 0.000 0.850 202 R HN -0.005 nan 8.270 nan 0.000 0.433 203 V N 1.319 121.079 119.914 -0.256 0.000 2.287 203 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 203 V C 2.542 178.598 176.094 -0.063 0.000 1.053 203 V CA 2.032 64.220 62.300 -0.186 0.000 1.027 203 V CB -0.762 30.930 31.823 -0.219 0.000 0.646 203 V HN 0.584 nan 8.190 nan 0.000 0.447 204 A N -0.124 122.676 122.820 -0.032 0.000 1.877 204 A HA -0.257 4.062 4.320 -0.000 0.000 0.216 204 A C 2.429 180.008 177.584 -0.009 0.000 1.186 204 A CA 2.069 54.108 52.037 0.004 0.000 0.620 204 A CB -0.585 18.425 19.000 0.018 0.000 0.822 204 A HN 0.491 nan 8.150 nan 0.000 0.443 205 R N -0.410 120.074 120.500 -0.026 0.000 2.075 205 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 205 R C 1.715 177.995 176.300 -0.033 0.000 1.126 205 R CA 1.771 57.856 56.100 -0.026 0.000 0.963 205 R CB -0.359 29.917 30.300 -0.040 0.000 0.858 205 R HN 0.493 nan 8.270 nan 0.000 0.435 206 N N 0.774 119.444 118.700 -0.049 0.000 2.120 206 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 206 N C 1.827 177.321 175.510 -0.027 0.000 1.024 206 N CA 1.400 54.422 53.050 -0.047 0.000 0.852 206 N CB -0.174 38.271 38.487 -0.069 0.000 1.003 206 N HN 0.304 nan 8.380 nan 0.000 0.424 207 I N 0.595 121.155 120.570 -0.016 0.000 2.286 207 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 207 I C 2.135 178.254 176.117 0.002 0.000 1.104 207 I CA 0.795 62.095 61.300 -0.000 0.000 1.397 207 I CB -0.259 37.750 38.000 0.016 0.000 1.072 207 I HN 0.054 nan 8.210 nan 0.000 0.417 208 A N 0.702 123.524 122.820 0.003 0.000 2.019 208 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 208 A C 2.403 179.990 177.584 0.005 0.000 1.164 208 A CA 1.649 53.691 52.037 0.009 0.000 0.644 208 A CB -0.589 18.422 19.000 0.019 0.000 0.805 208 A HN 0.432 nan 8.150 nan 0.000 0.449 209 A N -0.665 122.152 122.820 -0.006 0.000 2.167 209 A HA 0.361 4.681 4.320 -0.000 0.000 0.214 209 A C 0.952 178.531 177.584 -0.008 0.000 1.151 209 A CA -0.165 51.865 52.037 -0.011 0.000 0.735 209 A CB -0.430 18.555 19.000 -0.024 0.000 0.802 209 A HN 0.450 nan 8.150 nan 0.000 0.467 210 L N 0.988 122.207 121.223 -0.005 0.000 2.506 210 L HA 0.117 4.457 4.340 -0.000 0.000 0.281 210 L C -1.964 174.906 176.870 -0.001 0.000 1.228 210 L CA -1.526 53.312 54.840 -0.004 0.000 0.850 210 L CB -0.069 41.990 42.059 -0.000 0.000 1.110 210 L HN 0.114 nan 8.230 nan 0.000 0.496 211 P HA -0.016 nan 4.420 nan 0.000 0.269 211 P C -0.920 176.382 177.300 0.002 0.000 1.217 211 P CA -0.366 62.734 63.100 -0.000 0.000 0.783 211 P CB 0.274 31.973 31.700 -0.001 0.000 0.898 212 D N 0.947 121.349 120.400 0.003 0.000 2.730 212 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 212 D C 1.664 177.966 176.300 0.004 0.000 1.107 212 D CA 2.302 56.304 54.000 0.004 0.000 0.837 212 D CB -0.221 40.581 40.800 0.004 0.000 1.171 212 D HN 0.707 nan 8.370 nan 0.000 0.498 213 G N 1.023 109.826 108.800 0.004 0.000 2.225 213 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 213 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 213 G C 1.281 176.183 174.900 0.005 0.000 0.988 213 G CA 0.303 45.405 45.100 0.005 0.000 0.625 213 G HN 0.457 nan 8.290 nan 0.000 0.527 214 V N 1.105 121.022 119.914 0.004 0.000 2.307 214 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 214 V C 2.773 178.871 176.094 0.006 0.000 1.045 214 V CA 2.244 64.547 62.300 0.005 0.000 1.024 214 V CB -0.545 31.280 31.823 0.004 0.000 0.651 214 V HN 0.531 nan 8.190 nan 0.000 0.449 215 I N 0.076 120.650 120.570 0.007 0.000 2.163 215 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 215 I C 2.563 178.684 176.117 0.007 0.000 1.085 215 I CA 1.740 63.044 61.300 0.008 0.000 1.347 215 I CB -0.361 37.644 38.000 0.009 0.000 1.044 215 I HN 0.330 nan 8.210 nan 0.000 0.408 216 E N 0.928 121.132 120.200 0.007 0.000 2.085 216 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 216 E C 2.262 178.866 176.600 0.006 0.000 0.994 216 E CA 1.537 57.941 56.400 0.007 0.000 0.801 216 E CB -0.368 29.336 29.700 0.007 0.000 0.743 216 E HN 0.515 nan 8.360 nan 0.000 0.453 217 A N 1.032 123.855 122.820 0.006 0.000 1.902 217 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 217 A C 2.374 179.961 177.584 0.005 0.000 1.181 217 A CA 1.829 53.869 52.037 0.005 0.000 0.623 217 A CB -0.880 18.123 19.000 0.005 0.000 0.818 217 A HN 0.293 nan 8.150 nan 0.000 0.443 218 A N -0.165 122.658 122.820 0.005 0.000 1.877 218 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 218 A C 2.130 179.715 177.584 0.002 0.000 1.186 218 A CA 1.768 53.808 52.037 0.004 0.000 0.620 218 A CB -0.427 18.577 19.000 0.006 0.000 0.822 218 A HN 0.496 nan 8.150 nan 0.000 0.443 219 K N -0.836 119.565 120.400 0.002 0.000 2.148 219 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 219 K C 2.314 178.915 176.600 0.002 0.000 1.050 219 K CA 1.258 57.544 56.287 -0.001 0.000 0.942 219 K CB -0.172 32.329 32.500 0.000 0.000 0.724 219 K HN 0.542 nan 8.250 nan 0.000 0.446 220 R N 1.299 121.802 120.500 0.005 0.000 2.092 220 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 220 R C 2.253 178.556 176.300 0.005 0.000 1.119 220 R CA 1.950 58.055 56.100 0.007 0.000 0.970 220 R CB -0.097 30.207 30.300 0.008 0.000 0.864 220 R HN 0.170 nan 8.270 nan 0.000 0.440 221 S N -0.254 115.448 115.700 0.004 0.000 2.470 221 S HA 0.028 4.498 4.470 -0.000 0.000 0.225 221 S C 1.036 175.637 174.600 0.001 0.000 1.006 221 S CA 0.214 58.416 58.200 0.003 0.000 0.934 221 S CB 0.192 63.394 63.200 0.003 0.000 0.778 221 S HN 0.284 nan 8.310 nan 0.000 0.517 222 L N 3.002 124.223 121.223 -0.002 0.000 2.637 222 L HA 0.464 4.804 4.340 -0.000 0.000 0.241 222 L C -2.574 174.288 176.870 -0.012 0.000 1.398 222 L CA -1.849 52.986 54.840 -0.007 0.000 0.895 222 L CB 1.173 43.226 42.059 -0.010 0.000 1.183 222 L HN 0.119 nan 8.230 nan 0.000 0.497 223 P HA 0.130 nan 4.420 nan 0.000 0.272 223 P C -0.006 177.282 177.300 -0.019 0.000 1.223 223 P CA -0.296 62.802 63.100 -0.003 0.000 0.784 223 P CB 1.032 32.740 31.700 0.013 0.000 0.923 224 A N 2.551 125.350 122.820 -0.036 0.000 2.565 224 A HA 0.008 4.328 4.320 -0.000 0.000 0.237 224 A C 0.302 177.869 177.584 -0.028 0.000 1.053 224 A CA 0.060 52.043 52.037 -0.089 0.000 0.755 224 A CB -0.681 18.181 19.000 -0.231 0.000 0.980 224 A HN 0.519 nan 8.150 nan 0.000 0.506 225 D N 1.307 121.684 120.400 -0.039 0.000 2.478 225 D HA 0.059 4.699 4.640 -0.000 0.000 0.234 225 D C -0.006 176.315 176.300 0.036 0.000 1.154 225 D CA 0.508 54.507 54.000 -0.001 0.000 0.874 225 D CB 0.552 41.351 40.800 -0.001 0.000 1.198 225 D HN 0.549 nan 8.370 nan 0.000 0.455 226 D N 1.820 122.244 120.400 0.040 0.000 2.352 226 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 226 D C 0.208 176.538 176.300 0.051 0.000 1.224 226 D CA -0.163 53.869 54.000 0.052 0.000 0.879 226 D CB 0.299 41.120 40.800 0.036 0.000 1.057 226 D HN 0.285 nan 8.370 nan 0.000 0.491 227 L N 3.966 125.231 121.223 0.070 0.000 3.014 227 L HA 0.166 4.506 4.340 -0.000 0.000 0.263 227 L C 2.131 179.030 176.870 0.048 0.000 1.207 227 L CA -0.393 54.485 54.840 0.063 0.000 1.017 227 L CB 0.225 42.345 42.059 0.102 0.000 1.360 227 L HN 0.327 nan 8.230 nan 0.000 0.560 228 K N 1.066 121.492 120.400 0.043 0.000 2.020 228 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 228 K C 1.666 178.277 176.600 0.019 0.000 1.050 228 K CA 1.674 57.979 56.287 0.029 0.000 0.929 228 K CB 0.291 32.805 32.500 0.023 0.000 0.714 228 K HN 0.197 nan 8.250 nan 0.000 0.443 229 E N -0.329 119.881 120.200 0.016 0.000 2.106 229 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 229 E C 2.053 178.657 176.600 0.007 0.000 0.984 229 E CA 1.182 57.588 56.400 0.011 0.000 0.806 229 E CB -0.442 29.264 29.700 0.009 0.000 0.750 229 E HN 0.576 nan 8.360 nan 0.000 0.458 230 G N 1.262 110.065 108.800 0.005 0.000 2.418 230 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 230 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 230 G C 1.737 176.628 174.900 -0.016 0.000 1.158 230 G CA 0.492 45.589 45.100 -0.006 0.000 0.771 230 G HN 0.182 nan 8.290 nan 0.000 0.545 231 L N -0.207 121.008 121.223 -0.014 0.000 2.093 231 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 231 L C 2.885 179.750 176.870 -0.010 0.000 1.085 231 L CA 0.385 55.207 54.840 -0.030 0.000 0.755 231 L CB -0.308 41.741 42.059 -0.016 0.000 0.904 231 L HN 0.190 nan 8.230 nan 0.000 0.435 232 L N -0.620 120.606 121.223 0.006 0.000 2.056 232 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 232 L C 2.659 179.547 176.870 0.031 0.000 1.078 232 L CA 1.372 56.224 54.840 0.021 0.000 0.749 232 L CB -1.033 41.038 42.059 0.019 0.000 0.901 232 L HN 0.300 nan 8.230 nan 0.000 0.433 233 G N -0.716 108.097 108.800 0.021 0.000 2.418 233 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 233 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 233 G C 1.468 176.392 174.900 0.039 0.000 1.158 233 G CA 0.744 45.860 45.100 0.026 0.000 0.771 233 G HN 0.427 nan 8.290 nan 0.000 0.545 234 E N 0.637 120.850 120.200 0.023 0.000 2.077 234 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 234 E C 2.291 178.953 176.600 0.103 0.000 0.989 234 E CA 1.264 57.682 56.400 0.031 0.000 0.800 234 E CB -0.246 29.430 29.700 -0.040 0.000 0.746 234 E HN 0.458 nan 8.360 nan 0.000 0.452 235 N N 0.697 119.454 118.700 0.094 0.000 2.061 235 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 235 N C 1.427 177.101 175.510 0.275 0.000 1.030 235 N CA 2.169 55.339 53.050 0.200 0.000 0.856 235 N CB -0.129 38.438 38.487 0.134 0.000 1.023 235 N HN 0.122 nan 8.380 nan 0.000 0.424 236 D N -0.396 120.099 120.400 0.158 0.000 2.144 236 D HA -0.020 4.619 4.640 -0.000 0.000 0.200 236 D C 1.852 178.217 176.300 0.109 0.000 0.978 236 D CA 1.243 55.315 54.000 0.119 0.000 0.833 236 D CB -0.586 40.258 40.800 0.073 0.000 0.961 236 D HN 0.457 nan 8.370 nan 0.000 0.470 237 A N 0.111 123.001 122.820 0.116 0.000 1.902 237 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 237 A C 2.150 179.817 177.584 0.138 0.000 1.181 237 A CA 1.449 53.547 52.037 0.101 0.000 0.623 237 A CB -1.219 17.831 19.000 0.084 0.000 0.818 237 A HN 0.439 nan 8.150 nan 0.000 0.443 238 W N 0.727 122.035 121.300 0.014 0.000 2.354 238 W HA -0.085 4.575 4.660 -0.000 0.000 0.315 238 W C 2.381 178.943 176.519 0.071 0.000 1.206 238 W CA 2.184 59.542 57.345 0.020 0.000 1.290 238 W CB -0.364 29.084 29.460 -0.020 0.000 1.152 238 W HN 0.332 nan 8.180 nan 0.000 0.489 239 A N 0.946 123.712 122.820 -0.089 0.000 1.908 239 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 239 A C 2.125 179.571 177.584 -0.231 0.000 1.181 239 A CA 2.764 54.579 52.037 -0.369 0.000 0.627 239 A CB -1.578 17.422 19.000 -0.001 0.000 0.818 239 A HN 0.498 nan 8.150 nan 0.000 0.445 240 A N -0.383 122.379 122.820 -0.097 0.000 1.930 240 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 240 A C 2.439 179.970 177.584 -0.088 0.000 1.175 240 A CA 2.482 54.478 52.037 -0.068 0.000 0.627 240 A CB -1.301 17.685 19.000 -0.024 0.000 0.815 240 A HN 0.754 nan 8.150 nan 0.000 0.443 241 T N -3.569 110.929 114.554 -0.093 0.000 2.857 241 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 241 T C 1.714 176.349 174.700 -0.107 0.000 1.048 241 T CA 1.337 63.392 62.100 -0.075 0.000 1.139 241 T CB -0.500 68.352 68.868 -0.027 0.000 0.874 241 T HN 0.279 nan 8.240 nan 0.000 0.455 242 F N 3.251 122.966 119.950 -0.393 0.000 2.234 242 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 242 F C 2.541 178.176 175.800 -0.275 0.000 1.087 242 F CA 1.126 58.876 58.000 -0.417 0.000 1.340 242 F CB -0.443 38.069 39.000 -0.813 0.000 1.031 242 F HN 0.332 nan 8.300 nan 0.000 0.500 243 S N 0.232 115.795 115.700 -0.228 0.000 2.507 243 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 243 S C 0.774 175.247 174.600 -0.211 0.000 0.988 243 S CA 0.139 58.209 58.200 -0.216 0.000 0.944 243 S CB -1.034 62.096 63.200 -0.116 0.000 0.762 243 S HN 0.240 nan 8.310 nan 0.000 0.526 244 L N 1.354 122.459 121.223 -0.197 0.000 2.395 244 L HA 0.322 4.661 4.340 -0.000 0.000 0.269 244 L C -1.446 175.323 176.870 -0.169 0.000 1.133 244 L CA -2.186 52.566 54.840 -0.147 0.000 0.812 244 L CB 0.400 42.396 42.059 -0.106 0.000 1.125 244 L HN -0.051 nan 8.230 nan 0.000 0.452 245 P HA -0.229 nan 4.420 nan 0.000 0.216 245 P C 1.385 178.621 177.300 -0.107 0.000 1.154 245 P CA 1.648 64.679 63.100 -0.115 0.000 0.865 245 P CB 0.232 31.884 31.700 -0.080 0.000 0.789 246 A N -0.151 122.616 122.820 -0.088 0.000 1.908 246 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 246 A C 2.326 179.862 177.584 -0.080 0.000 1.181 246 A CA 2.370 54.365 52.037 -0.070 0.000 0.627 246 A CB -1.587 17.381 19.000 -0.053 0.000 0.818 246 A HN 0.220 nan 8.150 nan 0.000 0.445 247 A N -1.305 121.449 122.820 -0.111 0.000 1.877 247 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 247 A C 2.140 179.631 177.584 -0.155 0.000 1.186 247 A CA 1.595 53.559 52.037 -0.122 0.000 0.620 247 A CB -0.509 18.391 19.000 -0.166 0.000 0.822 247 A HN 0.526 nan 8.150 nan 0.000 0.443 248 Q N -0.386 119.282 119.800 -0.221 0.000 2.124 248 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 248 Q C 2.181 178.118 176.000 -0.106 0.000 0.977 248 Q CA 1.848 57.531 55.803 -0.200 0.000 0.850 248 Q CB -0.321 28.282 28.738 -0.225 0.000 0.901 248 Q HN 0.833 nan 8.270 nan 0.000 0.429 249 Q N 0.057 119.805 119.800 -0.086 0.000 2.123 249 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 249 Q C 2.292 178.268 176.000 -0.039 0.000 0.966 249 Q CA 0.723 56.494 55.803 -0.054 0.000 0.845 249 Q CB -0.022 28.687 28.738 -0.048 0.000 0.907 249 Q HN 0.296 nan 8.270 nan 0.000 0.439 250 L N 0.169 121.368 121.223 -0.040 0.000 2.046 250 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 250 L C 2.233 179.091 176.870 -0.020 0.000 1.077 250 L CA 1.100 55.925 54.840 -0.026 0.000 0.747 250 L CB -0.304 41.742 42.059 -0.021 0.000 0.896 250 L HN 0.251 nan 8.230 nan 0.000 0.432 251 I N -1.168 119.389 120.570 -0.021 0.000 2.202 251 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 251 I C 2.632 178.748 176.117 -0.002 0.000 1.091 251 I CA 1.056 62.354 61.300 -0.003 0.000 1.368 251 I CB -0.262 37.753 38.000 0.025 0.000 1.058 251 I HN 0.125 nan 8.210 nan 0.000 0.410 252 S N 0.745 116.438 115.700 -0.012 0.000 2.365 252 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 252 S C 2.144 176.741 174.600 -0.005 0.000 1.039 252 S CA 1.598 59.793 58.200 -0.008 0.000 1.033 252 S CB -0.888 62.302 63.200 -0.018 0.000 0.887 252 S HN 0.658 nan 8.310 nan 0.000 0.447 253 G N 0.951 109.745 108.800 -0.010 0.000 2.422 253 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 253 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 253 G C 1.417 176.316 174.900 -0.002 0.000 1.146 253 G CA 0.980 46.077 45.100 -0.006 0.000 0.769 253 G HN 0.570 nan 8.290 nan 0.000 0.547 254 G N 0.911 109.709 108.800 -0.004 0.000 2.418 254 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 254 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 254 G C 1.800 176.704 174.900 0.006 0.000 1.158 254 G CA 0.732 45.830 45.100 -0.003 0.000 0.771 254 G HN 0.424 nan 8.290 nan 0.000 0.545 255 L N 0.125 121.354 121.223 0.011 0.000 2.083 255 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 255 L C 2.839 179.717 176.870 0.013 0.000 1.083 255 L CA 1.329 56.180 54.840 0.018 0.000 0.752 255 L CB -0.287 41.786 42.059 0.023 0.000 0.899 255 L HN 0.173 nan 8.230 nan 0.000 0.433 256 K N 0.072 120.477 120.400 0.009 0.000 2.097 256 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 256 K C 0.893 177.497 176.600 0.008 0.000 1.049 256 K CA 1.646 57.937 56.287 0.007 0.000 0.933 256 K CB 0.015 32.517 32.500 0.003 0.000 0.717 256 K HN 0.264 nan 8.250 nan 0.000 0.442 257 D N -1.111 119.294 120.400 0.008 0.000 2.328 257 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 257 D C 0.682 176.990 176.300 0.013 0.000 1.072 257 D CA 0.781 54.786 54.000 0.010 0.000 0.850 257 D CB 0.819 41.624 40.800 0.008 0.000 0.922 257 D HN 0.515 nan 8.370 nan 0.000 0.516 258 G N -0.019 108.790 108.800 0.014 0.000 2.175 258 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.182 258 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.182 258 G C 0.554 175.464 174.900 0.017 0.000 1.003 258 G CA -0.121 44.989 45.100 0.015 0.000 0.666 258 G HN 0.527 nan 8.290 nan 0.000 0.506 259 A N 0.142 122.975 122.820 0.022 0.000 2.520 259 A HA 0.516 4.836 4.320 -0.000 0.000 0.235 259 A C 1.477 179.081 177.584 0.033 0.000 1.065 259 A CA 1.959 54.018 52.037 0.037 0.000 0.764 259 A CB -0.094 18.928 19.000 0.037 0.000 1.002 259 A HN 1.439 nan 8.150 nan 0.000 0.502 260 Q N -1.412 118.403 119.800 0.026 0.000 2.465 260 Q HA -0.177 4.163 4.340 -0.000 0.000 0.248 260 Q C 0.203 176.158 176.000 -0.075 0.000 0.819 260 Q CA 1.205 56.979 55.803 -0.049 0.000 1.219 260 Q CB -2.797 25.936 28.738 -0.007 0.000 1.472 260 Q HN 1.238 nan 8.270 nan 0.000 0.630 261 T N -4.312 110.208 114.554 -0.056 0.000 2.912 261 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 261 T C -2.240 172.438 174.700 -0.038 0.000 1.030 261 T CA -2.023 60.054 62.100 -0.039 0.000 1.020 261 T CB 2.340 71.207 68.868 -0.003 0.000 1.056 261 T HN -0.330 nan 8.240 nan 0.000 0.480 262 P HA -0.034 nan 4.420 nan 0.000 0.216 262 P C 1.590 178.981 177.300 0.151 0.000 1.150 262 P CA 1.467 64.647 63.100 0.133 0.000 0.837 262 P CB -0.192 31.607 31.700 0.164 0.000 0.786 263 A N -0.365 122.507 122.820 0.087 0.000 1.929 263 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 263 A C 2.458 180.087 177.584 0.076 0.000 1.176 263 A CA 1.873 53.958 52.037 0.079 0.000 0.628 263 A CB -1.755 17.275 19.000 0.050 0.000 0.816 263 A HN 0.280 nan 8.150 nan 0.000 0.444 264 G N -0.813 108.019 108.800 0.054 0.000 2.421 264 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.217 264 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.217 264 G C 1.376 176.315 174.900 0.064 0.000 1.143 264 G CA 0.773 45.901 45.100 0.047 0.000 0.784 264 G HN 0.474 nan 8.290 nan 0.000 0.541 265 E N 0.161 120.398 120.200 0.061 0.000 2.230 265 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 265 E C 2.374 179.142 176.600 0.280 0.000 0.987 265 E CA -0.038 56.403 56.400 0.067 0.000 0.841 265 E CB -0.098 29.413 29.700 -0.315 0.000 0.783 265 E HN 0.415 nan 8.360 nan 0.000 0.481 266 R N 1.221 121.915 120.500 0.324 0.000 2.112 266 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 266 R C 0.393 176.789 176.300 0.161 0.000 1.137 266 R CA 1.752 58.007 56.100 0.259 0.000 0.944 266 R CB 0.022 30.412 30.300 0.149 0.000 0.857 266 R HN -0.079 nan 8.270 nan 0.000 0.435 267 D N 0.225 120.696 120.400 0.118 0.000 2.683 267 D HA 0.044 4.684 4.640 -0.000 0.000 0.309 267 D C 0.600 176.947 176.300 0.079 0.000 1.238 267 D CA -0.221 53.829 54.000 0.083 0.000 0.936 267 D CB 0.659 41.491 40.800 0.053 0.000 1.001 267 D HN 0.104 nan 8.370 nan 0.000 0.505 268 L N 1.474 122.757 121.223 0.099 0.000 2.131 268 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 268 L C 1.610 178.511 176.870 0.052 0.000 1.092 268 L CA 1.876 56.762 54.840 0.076 0.000 0.759 268 L CB -0.095 42.020 42.059 0.093 0.000 0.903 268 L HN 0.164 nan 8.230 nan 0.000 0.435 269 E N -0.575 119.661 120.200 0.059 0.000 2.051 269 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 269 E C 2.164 178.784 176.600 0.033 0.000 0.991 269 E CA 1.310 57.738 56.400 0.047 0.000 0.799 269 E CB -0.895 28.836 29.700 0.052 0.000 0.748 269 E HN 0.540 nan 8.360 nan 0.000 0.449 270 G N 0.860 109.679 108.800 0.032 0.000 2.418 270 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 270 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 270 G C 1.581 176.494 174.900 0.022 0.000 1.158 270 G CA 0.713 45.828 45.100 0.024 0.000 0.771 270 G HN 0.242 nan 8.290 nan 0.000 0.545 271 L N -0.154 121.085 121.223 0.026 0.000 1.989 271 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 271 L C 2.825 179.703 176.870 0.013 0.000 1.071 271 L CA 1.476 56.329 54.840 0.021 0.000 0.749 271 L CB -0.132 41.943 42.059 0.026 0.000 0.890 271 L HN 0.112 nan 8.230 nan 0.000 0.431 272 M N -0.659 118.949 119.600 0.012 0.000 2.229 272 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 272 M C 2.327 178.632 176.300 0.007 0.000 1.063 272 M CA 1.516 56.819 55.300 0.005 0.000 1.114 272 M CB -1.215 31.385 32.600 -0.000 0.000 1.387 272 M HN 0.281 nan 8.290 nan 0.000 0.420 273 R N -0.695 119.812 120.500 0.012 0.000 2.115 273 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 273 R C 2.339 178.643 176.300 0.007 0.000 1.111 273 R CA 1.403 57.510 56.100 0.011 0.000 0.976 273 R CB -0.263 30.045 30.300 0.013 0.000 0.870 273 R HN 0.307 nan 8.270 nan 0.000 0.445 274 S N 0.352 116.057 115.700 0.008 0.000 2.383 274 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 274 S C 2.107 176.709 174.600 0.003 0.000 1.026 274 S CA 0.999 59.202 58.200 0.006 0.000 0.981 274 S CB -0.057 63.148 63.200 0.008 0.000 0.818 274 S HN 0.063 nan 8.310 nan 0.000 0.472 275 V N 2.190 122.106 119.914 0.003 0.000 2.295 275 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 275 V C 2.680 178.772 176.094 -0.003 0.000 1.049 275 V CA 1.801 64.100 62.300 -0.001 0.000 1.024 275 V CB -1.275 30.546 31.823 -0.003 0.000 0.648 275 V HN 0.540 nan 8.190 nan 0.000 0.447 276 A N 0.248 123.067 122.820 -0.002 0.000 1.877 276 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 276 A C 2.554 180.137 177.584 -0.003 0.000 1.186 276 A CA 2.757 54.792 52.037 -0.003 0.000 0.620 276 A CB -0.806 18.193 19.000 -0.001 0.000 0.822 276 A HN 0.510 nan 8.150 nan 0.000 0.443 277 R N -0.673 119.827 120.500 -0.000 0.000 2.083 277 R HA 0.071 4.411 4.340 -0.000 0.000 0.237 277 R C 1.606 177.905 176.300 -0.002 0.000 1.137 277 R CA 2.490 58.590 56.100 -0.000 0.000 0.951 277 R CB -1.953 28.348 30.300 0.002 0.000 0.851 277 R HN 0.936 nan 8.270 nan 0.000 0.434 278 E N 0.000 120.199 120.200 -0.001 0.000 2.725 278 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 278 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 278 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 278 E HN 0.000 nan 8.360 nan 0.000 0.440