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 3q2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVIPPITDR KIRFALVGCG RIANNHFGAL EKHADRAELI DVCDIDPAAL DATA SEQUENCE KAAVERTGAR GHASLTDMLA QTDADIVILT TPSGLHPTQS IECSEAGFHV DATA SEQUENCE MTEKPMATRW EDGLEMVKAA DKAKKHLFVV KQNRRNATLQ LLKRAMQEKR DATA SEQUENCE FGRIYMVNVN VFWTRPQEYY DAAGWRGTWE FDGGAFMNQA SHYVDLLDWL DATA SEQUENCE IGPVESVQAY TATLARNIEV EDTGTVSVKW RSGALGSMNV TMLTYPKNLE DATA SEQUENCE GSITILGEKG SVRVGGVAVN EIQHWEFSEP HAMDEEIKDA SXXXXXXGFG DATA SEQUENCE HPLYYDNVIK TMRGEATPET DGREGLKSLE LLIAMYLSAR DGRRVSLPLD DATA SEQUENCE Y 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 I N 1.533 122.064 120.570 -0.064 0.000 2.882 2 I HA 0.250 4.412 4.170 -0.014 0.000 0.286 2 I C 0.759 176.853 176.117 -0.040 0.000 1.139 2 I CA -0.731 60.542 61.300 -0.046 0.000 1.379 2 I CB 0.943 38.917 38.000 -0.044 0.000 1.410 2 I HN 0.612 nan 8.210 nan 0.000 0.594 3 V N 6.312 126.214 119.914 -0.021 0.000 2.509 3 V HA -0.047 4.064 4.120 -0.014 0.000 0.297 3 V C 0.631 176.722 176.094 -0.005 0.000 1.014 3 V CA 0.353 62.649 62.300 -0.007 0.000 1.127 3 V CB -0.440 31.383 31.823 -0.000 0.000 0.925 3 V HN 0.337 nan 8.190 nan 0.000 0.480 4 I N 7.519 128.095 120.570 0.010 0.000 2.385 4 I HA 0.369 4.530 4.170 -0.014 0.000 0.294 4 I C -1.940 174.203 176.117 0.043 0.000 0.988 4 I CA -1.896 59.423 61.300 0.032 0.000 1.265 4 I CB 1.742 39.784 38.000 0.070 0.000 1.388 4 I HN 0.474 nan 8.210 nan 0.000 0.480 5 P HA 0.271 nan 4.420 nan 0.000 0.276 5 P C -2.439 174.884 177.300 0.037 0.000 1.230 5 P CA -1.007 62.111 63.100 0.030 0.000 0.776 5 P CB -0.241 31.471 31.700 0.020 0.000 0.888 6 P HA 0.120 nan 4.420 nan 0.000 0.269 6 P C -0.440 176.873 177.300 0.021 0.000 1.217 6 P CA 0.243 63.357 63.100 0.023 0.000 0.783 6 P CB 0.429 32.139 31.700 0.016 0.000 0.898 7 I N 1.328 121.908 120.570 0.016 0.000 2.339 7 I HA 0.173 4.334 4.170 -0.014 0.000 0.290 7 I C 1.217 177.342 176.117 0.012 0.000 0.994 7 I CA -0.074 61.236 61.300 0.015 0.000 1.191 7 I CB 1.437 39.445 38.000 0.013 0.000 1.343 7 I HN 0.441 nan 8.210 nan 0.000 0.458 8 T N -0.422 114.140 114.554 0.014 0.000 3.085 8 T HA 0.136 4.478 4.350 -0.014 0.000 0.241 8 T C 0.745 175.453 174.700 0.015 0.000 0.988 8 T CA 0.172 62.279 62.100 0.013 0.000 1.117 8 T CB 0.300 69.175 68.868 0.011 0.000 0.978 8 T HN 0.375 nan 8.240 nan 0.000 0.454 9 D N 2.053 122.463 120.400 0.016 0.000 2.593 9 D HA 0.290 4.921 4.640 -0.014 0.000 0.241 9 D C 0.335 176.647 176.300 0.019 0.000 1.257 9 D CA -0.151 53.859 54.000 0.016 0.000 0.828 9 D CB 0.950 41.758 40.800 0.013 0.000 1.049 9 D HN 0.631 nan 8.370 nan 0.000 0.490 10 R N -1.392 119.122 120.500 0.023 0.000 2.795 10 R HA 0.527 4.859 4.340 -0.014 0.000 0.268 10 R C -0.671 175.651 176.300 0.037 0.000 1.041 10 R CA -0.938 55.180 56.100 0.029 0.000 0.927 10 R CB 1.594 31.911 30.300 0.028 0.000 1.235 10 R HN -0.335 nan 8.270 nan 0.000 0.463 11 K N 0.806 121.235 120.400 0.049 0.000 2.258 11 K HA 0.215 4.526 4.320 -0.014 0.000 0.264 11 K C 0.196 176.835 176.600 0.065 0.000 1.007 11 K CA -0.563 55.766 56.287 0.069 0.000 0.941 11 K CB 0.414 32.966 32.500 0.087 0.000 0.966 11 K HN 0.294 nan 8.250 nan 0.000 0.480 12 I N 2.831 123.447 120.570 0.077 0.000 2.648 12 I HA 0.001 4.163 4.170 -0.014 0.000 0.284 12 I C 0.603 176.742 176.117 0.037 0.000 1.153 12 I CA 0.449 61.757 61.300 0.014 0.000 1.426 12 I CB 0.017 38.007 38.000 -0.018 0.000 1.381 12 I HN 0.468 nan 8.210 nan 0.000 0.571 13 R N 5.626 126.082 120.500 -0.074 0.000 2.294 13 R HA 0.568 4.900 4.340 -0.014 0.000 0.319 13 R C -1.151 175.059 176.300 -0.150 0.000 0.984 13 R CA -0.444 55.662 56.100 0.010 0.000 0.861 13 R CB 1.179 31.506 30.300 0.046 0.000 1.104 13 R HN 0.300 nan 8.270 nan 0.000 0.451 14 F N 0.927 120.947 119.950 0.117 0.000 2.480 14 F HA 0.623 5.141 4.527 -0.014 0.000 0.329 14 F C 0.334 176.192 175.800 0.096 0.000 1.091 14 F CA -0.683 57.395 58.000 0.129 0.000 0.972 14 F CB 2.037 41.139 39.000 0.170 0.000 1.150 14 F HN 0.490 nan 8.300 nan 0.000 0.467 15 A N 3.225 126.178 122.820 0.221 0.000 2.380 15 A HA 0.880 5.192 4.320 -0.014 0.000 0.315 15 A C -1.850 175.814 177.584 0.133 0.000 1.101 15 A CA -0.748 51.362 52.037 0.121 0.000 0.771 15 A CB 1.689 20.669 19.000 -0.034 0.000 1.287 15 A HN 0.855 nan 8.150 nan 0.000 0.436 16 L N 1.896 123.187 121.223 0.114 0.000 2.408 16 L HA 0.819 5.151 4.340 -0.014 0.000 0.268 16 L C -1.513 175.382 176.870 0.043 0.000 0.986 16 L CA -0.789 54.104 54.840 0.089 0.000 0.820 16 L CB 1.988 44.138 42.059 0.153 0.000 1.303 16 L HN 0.652 nan 8.230 nan 0.000 0.411 17 V N 4.895 124.801 119.914 -0.012 0.000 2.487 17 V HA 0.921 5.032 4.120 -0.014 0.000 0.298 17 V C 0.038 176.109 176.094 -0.039 0.000 1.028 17 V CA 0.555 62.844 62.300 -0.018 0.000 0.860 17 V CB 1.331 33.130 31.823 -0.040 0.000 0.991 17 V HN 1.127 nan 8.190 nan 0.000 0.427 18 G N 4.880 113.668 108.800 -0.020 0.000 2.858 18 G HA2 -0.142 3.810 3.960 -0.014 0.000 0.272 18 G HA3 -0.142 3.810 3.960 -0.014 0.000 0.272 18 G C -0.320 174.561 174.900 -0.032 0.000 1.003 18 G CA -0.218 44.858 45.100 -0.040 0.000 1.241 18 G HN 1.126 nan 8.290 nan 0.000 0.569 19 C N 2.791 122.104 119.300 0.022 0.000 2.694 19 C HA 0.661 5.112 4.460 -0.014 0.000 0.517 19 C C 1.725 176.736 174.990 0.035 0.000 1.184 19 C CA 0.278 59.337 59.018 0.069 0.000 1.476 19 C CB -1.217 26.615 27.740 0.153 0.000 1.743 19 C HN 1.030 nan 8.230 nan 0.000 0.612 20 G N 0.569 109.359 108.800 -0.015 0.000 3.019 20 G HA2 0.279 4.230 3.960 -0.014 0.000 0.152 20 G HA3 0.279 4.230 3.960 -0.014 0.000 0.152 20 G C 0.990 175.880 174.900 -0.017 0.000 1.320 20 G CA -0.351 44.755 45.100 0.010 0.000 1.013 20 G HN 0.396 nan 8.290 nan 0.000 0.593 21 R N -0.775 119.738 120.500 0.021 0.000 2.082 21 R HA -0.136 4.195 4.340 -0.014 0.000 0.234 21 R C 2.519 178.801 176.300 -0.029 0.000 1.136 21 R CA 2.291 58.398 56.100 0.012 0.000 0.935 21 R CB -0.534 29.797 30.300 0.052 0.000 0.842 21 R HN 0.464 nan 8.270 nan 0.000 0.430 22 I N -0.698 119.868 120.570 -0.008 0.000 2.928 22 I HA 0.152 4.314 4.170 -0.014 0.000 0.266 22 I C 2.065 178.122 176.117 -0.100 0.000 1.234 22 I CA 0.682 61.964 61.300 -0.032 0.000 1.483 22 I CB -0.981 37.064 38.000 0.075 0.000 1.097 22 I HN 0.068 nan 8.210 nan 0.000 0.455 23 A N 1.601 124.285 122.820 -0.226 0.000 1.978 23 A HA -0.305 4.006 4.320 -0.014 0.000 0.220 23 A C 2.224 179.294 177.584 -0.857 0.000 1.170 23 A CA 2.100 53.796 52.037 -0.570 0.000 0.636 23 A CB -1.299 17.303 19.000 -0.663 0.000 0.810 23 A HN 0.573 nan 8.150 nan 0.000 0.448 24 N N 0.689 119.107 118.700 -0.469 0.000 2.091 24 N HA -0.207 4.525 4.740 -0.014 0.000 0.193 24 N C 1.523 176.909 175.510 -0.205 0.000 1.021 24 N CA 2.274 55.175 53.050 -0.248 0.000 0.862 24 N CB -0.444 37.996 38.487 -0.079 0.000 1.018 24 N HN 0.652 nan 8.380 nan 0.000 0.429 25 N N -1.205 117.341 118.700 -0.256 0.000 2.244 25 N HA -0.122 4.610 4.740 -0.014 0.000 0.183 25 N C 1.174 176.476 175.510 -0.347 0.000 1.016 25 N CA 0.731 53.582 53.050 -0.330 0.000 0.866 25 N CB -0.231 37.870 38.487 -0.643 0.000 0.980 25 N HN 0.532 nan 8.380 nan 0.000 0.430 26 H N 0.199 119.060 119.070 -0.348 0.000 2.363 26 H HA -0.026 4.522 4.556 -0.014 0.000 0.301 26 H C 1.764 176.975 175.328 -0.195 0.000 1.074 26 H CA 0.847 56.762 56.048 -0.222 0.000 1.354 26 H CB -0.065 29.617 29.762 -0.133 0.000 1.397 26 H HN 0.159 nan 8.280 nan 0.000 0.516 27 F N 0.951 120.881 119.950 -0.034 0.000 2.065 27 F HA -0.134 4.385 4.527 -0.013 0.000 0.298 27 F C 2.840 178.556 175.800 -0.139 0.000 1.112 27 F CA 1.092 59.039 58.000 -0.088 0.000 1.212 27 F CB -1.379 37.592 39.000 -0.049 0.000 0.975 27 F HN 0.162 nan 8.300 nan 0.000 0.476 28 G N -0.460 108.370 108.800 0.050 0.000 2.476 28 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.218 28 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.218 28 G C 1.924 176.753 174.900 -0.118 0.000 1.164 28 G CA 1.352 46.430 45.100 -0.036 0.000 0.768 28 G HN 0.516 nan 8.290 nan 0.000 0.560 29 A N 0.368 123.076 122.820 -0.186 0.000 1.902 29 A HA 0.089 4.401 4.320 -0.014 0.000 0.217 29 A C 2.464 179.848 177.584 -0.333 0.000 1.181 29 A CA 1.405 53.284 52.037 -0.262 0.000 0.623 29 A CB -0.411 18.375 19.000 -0.356 0.000 0.818 29 A HN 0.363 nan 8.150 nan 0.000 0.443 30 L N -0.976 119.998 121.223 -0.416 0.000 2.093 30 L HA -0.170 4.161 4.340 -0.014 0.000 0.208 30 L C 2.576 179.359 176.870 -0.146 0.000 1.085 30 L CA 1.456 56.095 54.840 -0.335 0.000 0.755 30 L CB -0.465 41.410 42.059 -0.306 0.000 0.904 30 L HN 0.452 nan 8.230 nan 0.000 0.435 31 E N 0.198 120.328 120.200 -0.117 0.000 2.058 31 E HA -0.275 4.067 4.350 -0.014 0.000 0.194 31 E C 2.150 178.681 176.600 -0.114 0.000 0.997 31 E CA 1.481 57.829 56.400 -0.087 0.000 0.801 31 E CB -0.008 29.654 29.700 -0.065 0.000 0.746 31 E HN 0.377 nan 8.360 nan 0.000 0.450 32 K N -0.093 120.197 120.400 -0.182 0.000 2.074 32 K HA -0.145 4.167 4.320 -0.014 0.000 0.209 32 K C 1.445 177.864 176.600 -0.302 0.000 1.048 32 K CA 1.174 57.293 56.287 -0.281 0.000 0.926 32 K CB -0.124 32.128 32.500 -0.414 0.000 0.713 32 K HN 0.242 nan 8.250 nan 0.000 0.444 33 H N -0.574 118.445 119.070 -0.084 0.000 2.568 33 H HA 0.258 4.806 4.556 -0.014 0.000 0.302 33 H C 1.181 176.493 175.328 -0.026 0.000 1.065 33 H CA 0.170 56.188 56.048 -0.050 0.000 1.140 33 H CB 0.288 30.021 29.762 -0.048 0.000 1.474 33 H HN 0.217 nan 8.280 nan 0.000 0.545 34 A N 0.336 123.173 122.820 0.028 0.000 2.070 34 A HA -0.151 4.161 4.320 -0.014 0.000 0.220 34 A C 1.773 179.386 177.584 0.048 0.000 1.159 34 A CA 1.307 53.362 52.037 0.030 0.000 0.656 34 A CB 0.035 19.033 19.000 -0.003 0.000 0.800 34 A HN 0.208 nan 8.150 nan 0.000 0.453 35 D N -0.943 119.488 120.400 0.052 0.000 2.277 35 D HA -0.006 4.626 4.640 -0.014 0.000 0.208 35 D C 1.994 178.333 176.300 0.066 0.000 0.962 35 D CA 0.747 54.776 54.000 0.050 0.000 0.865 35 D CB -0.074 40.749 40.800 0.039 0.000 0.939 35 D HN 0.450 nan 8.370 nan 0.000 0.510 36 R N -0.589 119.967 120.500 0.094 0.000 2.307 36 R HA 0.421 4.753 4.340 -0.014 0.000 0.200 36 R C 0.124 176.505 176.300 0.134 0.000 0.893 36 R CA 0.090 56.248 56.100 0.096 0.000 1.042 36 R CB 1.222 31.574 30.300 0.087 0.000 1.059 36 R HN -0.048 nan 8.270 nan 0.000 0.530 37 A N 1.610 124.527 122.820 0.162 0.000 2.549 37 A HA 0.442 4.754 4.320 -0.014 0.000 0.297 37 A C -1.341 176.360 177.584 0.196 0.000 1.061 37 A CA -0.776 51.413 52.037 0.253 0.000 0.690 37 A CB 1.514 20.704 19.000 0.317 0.000 1.287 37 A HN 0.177 nan 8.150 nan 0.000 0.402 38 E N 1.060 121.412 120.200 0.253 0.000 2.340 38 E HA 0.615 4.957 4.350 -0.014 0.000 0.273 38 E C -1.812 174.937 176.600 0.250 0.000 0.891 38 E CA -0.901 55.607 56.400 0.181 0.000 0.757 38 E CB 1.926 31.697 29.700 0.118 0.000 1.231 38 E HN 0.535 nan 8.360 nan 0.000 0.439 39 L N 3.739 125.056 121.223 0.157 0.000 2.255 39 L HA 0.330 4.661 4.340 -0.014 0.000 0.289 39 L C 0.118 177.055 176.870 0.111 0.000 1.046 39 L CA -0.132 54.810 54.840 0.169 0.000 0.816 39 L CB 0.666 42.789 42.059 0.106 0.000 1.197 39 L HN 0.788 nan 8.230 nan 0.000 0.427 40 I N -0.433 120.217 120.570 0.132 0.000 4.070 40 I HA 0.470 4.632 4.170 -0.014 0.000 0.328 40 I C -0.469 175.711 176.117 0.105 0.000 1.298 40 I CA 0.024 61.384 61.300 0.099 0.000 1.173 40 I CB 0.258 38.318 38.000 0.101 0.000 1.051 40 I HN 0.355 nan 8.210 nan 0.000 0.409 41 D N 1.834 122.307 120.400 0.123 0.000 2.927 41 D HA 0.476 5.107 4.640 -0.014 0.000 0.219 41 D C -1.200 175.191 176.300 0.151 0.000 1.248 41 D CA -0.145 53.954 54.000 0.166 0.000 0.861 41 D CB 3.718 44.606 40.800 0.148 0.000 1.677 41 D HN 0.012 nan 8.370 nan 0.000 0.511 42 V N -1.580 118.445 119.914 0.185 0.000 2.962 42 V HA 0.813 4.924 4.120 -0.014 0.000 0.313 42 V C -0.729 175.470 176.094 0.174 0.000 1.099 42 V CA -0.716 61.676 62.300 0.153 0.000 0.971 42 V CB 1.878 33.775 31.823 0.123 0.000 1.028 42 V HN 0.790 nan 8.190 nan 0.000 0.430 43 C N 2.906 122.277 119.300 0.118 0.000 2.608 43 C HA 0.841 5.292 4.460 -0.014 0.000 0.325 43 C C -1.565 173.462 174.990 0.062 0.000 1.147 43 C CA 0.099 59.175 59.018 0.097 0.000 1.359 43 C CB 0.583 28.349 27.740 0.044 0.000 1.912 43 C HN 1.190 nan 8.230 nan 0.000 0.466 44 D N 3.132 123.564 120.400 0.054 0.000 2.927 44 D HA 0.290 4.922 4.640 -0.014 0.000 0.219 44 D C 0.637 176.950 176.300 0.022 0.000 1.248 44 D CA -0.373 53.646 54.000 0.031 0.000 0.861 44 D CB 1.601 42.425 40.800 0.039 0.000 1.677 44 D HN 0.691 nan 8.370 nan 0.000 0.511 45 I N -0.871 119.702 120.570 0.006 0.000 3.291 45 I HA 0.175 4.336 4.170 -0.014 0.000 0.279 45 I C 0.470 176.591 176.117 0.005 0.000 1.294 45 I CA 0.318 61.620 61.300 0.004 0.000 1.428 45 I CB 0.144 38.139 38.000 -0.010 0.000 1.070 45 I HN 0.023 nan 8.210 nan 0.000 0.478 46 D N 2.260 122.666 120.400 0.009 0.000 2.373 46 D HA 0.237 4.869 4.640 -0.014 0.000 0.227 46 D C -1.676 174.633 176.300 0.015 0.000 1.091 46 D CA -2.303 51.703 54.000 0.011 0.000 0.840 46 D CB 1.878 42.687 40.800 0.014 0.000 1.060 46 D HN -0.100 nan 8.370 nan 0.000 0.502 47 P HA -0.184 nan 4.420 nan 0.000 0.216 47 P C 1.017 178.323 177.300 0.010 0.000 1.157 47 P CA 1.747 64.852 63.100 0.008 0.000 0.880 47 P CB 0.255 31.957 31.700 0.004 0.000 0.791 48 A N -0.350 122.477 122.820 0.012 0.000 1.902 48 A HA -0.099 4.213 4.320 -0.014 0.000 0.217 48 A C 2.332 179.930 177.584 0.023 0.000 1.181 48 A CA 2.125 54.170 52.037 0.013 0.000 0.623 48 A CB -1.559 17.449 19.000 0.013 0.000 0.818 48 A HN 0.204 nan 8.150 nan 0.000 0.443 49 A N -0.626 122.212 122.820 0.030 0.000 1.930 49 A HA -0.003 4.308 4.320 -0.014 0.000 0.217 49 A C 2.120 179.738 177.584 0.056 0.000 1.175 49 A CA 1.678 53.743 52.037 0.046 0.000 0.627 49 A CB -0.568 18.459 19.000 0.046 0.000 0.815 49 A HN 0.649 nan 8.150 nan 0.000 0.443 50 L N 0.096 121.344 121.223 0.042 0.000 2.056 50 L HA -0.115 4.217 4.340 -0.014 0.000 0.207 50 L C 2.295 179.176 176.870 0.017 0.000 1.078 50 L CA 2.661 57.524 54.840 0.039 0.000 0.749 50 L CB -0.593 41.483 42.059 0.028 0.000 0.901 50 L HN 0.478 nan 8.230 nan 0.000 0.433 51 K N -0.487 119.918 120.400 0.008 0.000 2.032 51 K HA -0.208 4.104 4.320 -0.014 0.000 0.209 51 K C 2.001 178.597 176.600 -0.007 0.000 1.048 51 K CA 1.697 57.981 56.287 -0.005 0.000 0.927 51 K CB -0.366 32.132 32.500 -0.004 0.000 0.712 51 K HN 0.423 nan 8.250 nan 0.000 0.441 52 A N 0.812 123.639 122.820 0.011 0.000 1.902 52 A HA -0.104 4.208 4.320 -0.014 0.000 0.217 52 A C 2.351 179.932 177.584 -0.006 0.000 1.181 52 A CA 1.959 54.004 52.037 0.013 0.000 0.623 52 A CB -0.923 18.102 19.000 0.041 0.000 0.818 52 A HN 0.530 nan 8.150 nan 0.000 0.443 53 A N -0.690 122.138 122.820 0.014 0.000 1.873 53 A HA 0.024 4.336 4.320 -0.014 0.000 0.215 53 A C 2.226 179.691 177.584 -0.199 0.000 1.186 53 A CA 1.699 53.687 52.037 -0.081 0.000 0.616 53 A CB -0.933 18.123 19.000 0.093 0.000 0.823 53 A HN 0.381 nan 8.150 nan 0.000 0.442 54 V N 0.386 120.239 119.914 -0.102 0.000 2.343 54 V HA -0.275 3.837 4.120 -0.014 0.000 0.247 54 V C 2.397 178.426 176.094 -0.108 0.000 1.051 54 V CA 2.350 64.588 62.300 -0.104 0.000 1.036 54 V CB -0.847 30.937 31.823 -0.066 0.000 0.654 54 V HN 0.666 nan 8.190 nan 0.000 0.451 55 E N -0.305 119.844 120.200 -0.086 0.000 2.106 55 E HA -0.201 4.140 4.350 -0.014 0.000 0.192 55 E C 2.424 178.967 176.600 -0.094 0.000 0.984 55 E CA 0.848 57.205 56.400 -0.073 0.000 0.806 55 E CB -0.189 29.483 29.700 -0.047 0.000 0.750 55 E HN 0.430 nan 8.360 nan 0.000 0.458 56 R N 0.754 121.177 120.500 -0.128 0.000 2.075 56 R HA -0.103 4.229 4.340 -0.014 0.000 0.232 56 R C 2.169 178.347 176.300 -0.203 0.000 1.126 56 R CA 1.929 57.938 56.100 -0.151 0.000 0.963 56 R CB -0.029 30.174 30.300 -0.163 0.000 0.858 56 R HN 0.271 nan 8.270 nan 0.000 0.435 57 T N -4.921 109.463 114.554 -0.283 0.000 2.990 57 T HA 0.237 4.578 4.350 -0.014 0.000 0.249 57 T C 1.339 175.938 174.700 -0.167 0.000 1.039 57 T CA 0.590 62.512 62.100 -0.297 0.000 1.036 57 T CB 0.868 69.438 68.868 -0.497 0.000 0.994 57 T HN 0.377 nan 8.240 nan 0.000 0.489 58 G N 1.759 110.478 108.800 -0.134 0.000 2.205 58 G HA2 -0.110 3.841 3.960 -0.014 0.000 0.261 58 G HA3 -0.110 3.841 3.960 -0.014 0.000 0.261 58 G C 0.459 175.321 174.900 -0.064 0.000 0.980 58 G CA 0.066 45.117 45.100 -0.082 0.000 0.632 58 G HN 1.230 nan 8.290 nan 0.000 0.533 59 A N 0.191 122.966 122.820 -0.076 0.000 2.448 59 A HA 0.635 4.947 4.320 -0.014 0.000 0.239 59 A C 0.920 178.487 177.584 -0.029 0.000 1.080 59 A CA 0.508 52.527 52.037 -0.031 0.000 0.779 59 A CB 0.190 19.175 19.000 -0.024 0.000 1.026 59 A HN 0.650 nan 8.150 nan 0.000 0.499 60 R N 0.140 120.638 120.500 -0.003 0.000 2.643 60 R HA 0.398 4.729 4.340 -0.014 0.000 0.270 60 R C 0.623 176.870 176.300 -0.089 0.000 1.061 60 R CA 0.596 56.660 56.100 -0.060 0.000 1.107 60 R CB 0.483 30.748 30.300 -0.059 0.000 0.999 60 R HN 0.782 nan 8.270 nan 0.000 0.460 61 G N 1.009 109.680 108.800 -0.216 0.000 2.389 61 G HA2 0.411 4.363 3.960 -0.014 0.000 0.328 61 G HA3 0.411 4.363 3.960 -0.014 0.000 0.328 61 G C -0.931 173.721 174.900 -0.413 0.000 1.133 61 G CA -0.385 44.611 45.100 -0.173 0.000 0.891 61 G HN 0.548 nan 8.290 nan 0.000 0.485 62 H N 0.324 119.394 119.070 -0.000 0.000 2.930 62 H HA 0.454 5.002 4.556 -0.014 0.000 0.371 62 H C 0.379 175.706 175.328 -0.002 0.000 1.169 62 H CA -0.165 55.882 56.048 -0.002 0.000 1.157 62 H CB 2.430 32.188 29.762 -0.007 0.000 1.789 62 H HN 0.592 nan 8.280 nan 0.000 0.547 63 A N 1.709 124.596 122.820 0.112 0.000 2.147 63 A HA 0.087 4.398 4.320 -0.014 0.000 0.211 63 A C 0.770 178.384 177.584 0.049 0.000 1.160 63 A CA 0.753 52.826 52.037 0.059 0.000 0.781 63 A CB 0.183 19.204 19.000 0.035 0.000 0.842 63 A HN 0.532 nan 8.150 nan 0.000 0.475 64 S N -1.861 113.875 115.700 0.059 0.000 2.569 64 S HA 0.492 4.954 4.470 -0.014 0.000 0.280 64 S C 0.368 174.968 174.600 0.000 0.000 1.111 64 S CA -0.317 57.898 58.200 0.025 0.000 0.887 64 S CB 1.175 64.386 63.200 0.019 0.000 1.095 64 S HN 0.420 nan 8.310 nan 0.000 0.476 65 L N 2.489 123.698 121.223 -0.023 0.000 2.046 65 L HA 0.057 4.388 4.340 -0.014 0.000 0.208 65 L C 2.299 179.123 176.870 -0.077 0.000 1.077 65 L CA 2.460 57.262 54.840 -0.063 0.000 0.747 65 L CB -1.400 40.628 42.059 -0.051 0.000 0.896 65 L HN 0.950 nan 8.230 nan 0.000 0.432 66 T N -0.348 114.183 114.554 -0.038 0.000 2.746 66 T HA -0.162 4.179 4.350 -0.014 0.000 0.267 66 T C 1.462 176.144 174.700 -0.030 0.000 1.039 66 T CA 1.550 63.634 62.100 -0.025 0.000 1.142 66 T CB -0.379 68.487 68.868 -0.003 0.000 0.866 66 T HN 0.415 nan 8.240 nan 0.000 0.444 67 D N 0.914 121.303 120.400 -0.019 0.000 2.084 67 D HA -0.057 4.575 4.640 -0.014 0.000 0.194 67 D C 1.976 178.213 176.300 -0.105 0.000 0.990 67 D CA 0.856 54.854 54.000 -0.003 0.000 0.826 67 D CB -0.493 40.349 40.800 0.070 0.000 0.971 67 D HN 0.316 nan 8.370 nan 0.000 0.453 68 M N 0.182 119.616 119.600 -0.276 0.000 2.144 68 M HA -0.171 4.301 4.480 -0.014 0.000 0.260 68 M C 1.846 177.914 176.300 -0.386 0.000 1.067 68 M CA 1.318 56.206 55.300 -0.688 0.000 1.095 68 M CB 0.014 32.209 32.600 -0.676 0.000 1.365 68 M HN -0.017 nan 8.290 nan 0.000 0.406 69 L N -0.193 120.884 121.223 -0.242 0.000 2.156 69 L HA -0.079 4.253 4.340 -0.014 0.000 0.208 69 L C 2.672 179.559 176.870 0.028 0.000 1.095 69 L CA 0.860 55.593 54.840 -0.177 0.000 0.770 69 L CB -0.875 41.124 42.059 -0.101 0.000 0.914 69 L HN 0.409 nan 8.230 nan 0.000 0.439 70 A N -0.597 122.227 122.820 0.006 0.000 2.125 70 A HA -0.188 4.123 4.320 -0.014 0.000 0.219 70 A C 2.105 179.723 177.584 0.057 0.000 1.156 70 A CA 1.396 53.461 52.037 0.047 0.000 0.671 70 A CB -0.161 18.858 19.000 0.033 0.000 0.794 70 A HN 0.539 nan 8.150 nan 0.000 0.459 71 Q N -2.073 117.742 119.800 0.026 0.000 2.471 71 Q HA 0.093 4.425 4.340 -0.014 0.000 0.241 71 Q C 0.720 176.767 176.000 0.078 0.000 0.886 71 Q CA 0.416 56.257 55.803 0.062 0.000 0.953 71 Q CB 0.215 29.024 28.738 0.118 0.000 1.108 71 Q HN 0.415 nan 8.270 nan 0.000 0.575 72 T N 1.915 116.491 114.554 0.037 0.000 2.918 72 T HA 0.022 4.363 4.350 -0.014 0.000 0.302 72 T C -0.200 174.622 174.700 0.203 0.000 1.045 72 T CA -0.263 61.880 62.100 0.072 0.000 1.114 72 T CB 0.558 69.392 68.868 -0.055 0.000 0.965 72 T HN 0.234 nan 8.240 nan 0.000 0.540 73 D N 2.514 123.016 120.400 0.171 0.000 2.755 73 D HA 0.326 4.958 4.640 -0.014 0.000 0.257 73 D C 0.453 176.870 176.300 0.196 0.000 1.291 73 D CA -0.526 53.585 54.000 0.184 0.000 0.836 73 D CB -0.366 40.491 40.800 0.095 0.000 1.059 73 D HN 0.550 nan 8.370 nan 0.000 0.486 74 A N 0.334 123.305 122.820 0.252 0.000 2.466 74 A HA 0.122 4.434 4.320 -0.014 0.000 0.238 74 A C 1.006 178.741 177.584 0.251 0.000 1.074 74 A CA -0.174 51.972 52.037 0.181 0.000 0.774 74 A CB 0.523 19.584 19.000 0.101 0.000 1.015 74 A HN 0.130 nan 8.150 nan 0.000 0.498 75 D N 0.301 120.756 120.400 0.092 0.000 2.137 75 D HA 0.073 4.705 4.640 -0.014 0.000 0.202 75 D C 0.314 176.751 176.300 0.228 0.000 0.970 75 D CA 1.447 55.522 54.000 0.125 0.000 0.837 75 D CB 0.095 40.883 40.800 -0.019 0.000 0.981 75 D HN 0.526 nan 8.370 nan 0.000 0.475 76 I N 0.829 121.412 120.570 0.022 0.000 2.545 76 I HA 0.196 4.358 4.170 -0.014 0.000 0.292 76 I C -0.739 175.445 176.117 0.111 0.000 1.040 76 I CA -0.810 60.547 61.300 0.094 0.000 1.068 76 I CB 3.153 41.079 38.000 -0.123 0.000 1.251 76 I HN -0.382 nan 8.210 nan 0.000 0.424 77 V N 6.752 126.744 119.914 0.129 0.000 2.417 77 V HA 0.449 4.561 4.120 -0.014 0.000 0.291 77 V C -0.059 176.091 176.094 0.094 0.000 1.024 77 V CA -0.464 61.855 62.300 0.031 0.000 0.861 77 V CB 1.723 33.464 31.823 -0.136 0.000 0.985 77 V HN 0.438 nan 8.190 nan 0.000 0.436 78 I N 5.785 126.415 120.570 0.099 0.000 2.359 78 I HA 0.393 4.554 4.170 -0.014 0.000 0.294 78 I C -0.395 175.687 176.117 -0.059 0.000 0.987 78 I CA -0.286 61.051 61.300 0.063 0.000 1.225 78 I CB 1.327 39.380 38.000 0.088 0.000 1.366 78 I HN 0.343 nan 8.210 nan 0.000 0.466 79 L N 6.427 127.575 121.223 -0.124 0.000 2.277 79 L HA 0.363 4.695 4.340 -0.014 0.000 0.284 79 L C 0.304 177.010 176.870 -0.273 0.000 1.028 79 L CA -0.250 54.477 54.840 -0.187 0.000 0.835 79 L CB 0.836 42.748 42.059 -0.244 0.000 1.215 79 L HN 0.679 nan 8.230 nan 0.000 0.425 80 T N -2.719 111.720 114.554 -0.192 0.000 3.331 80 T HA 0.148 4.490 4.350 -0.014 0.000 0.282 80 T C 0.544 175.199 174.700 -0.075 0.000 1.010 80 T CA -0.515 61.489 62.100 -0.160 0.000 0.928 80 T CB -0.094 68.608 68.868 -0.276 0.000 1.154 80 T HN 0.522 nan 8.240 nan 0.000 0.516 81 T N -0.140 114.397 114.554 -0.029 0.000 2.824 81 T HA 0.534 4.875 4.350 -0.014 0.000 0.277 81 T C -2.803 171.727 174.700 -0.283 0.000 0.975 81 T CA -2.005 60.027 62.100 -0.115 0.000 0.966 81 T CB 0.095 68.926 68.868 -0.062 0.000 1.054 81 T HN -0.079 nan 8.240 nan 0.000 0.533 82 P HA 0.082 nan 4.420 nan 0.000 0.264 82 P C 0.675 177.502 177.300 -0.789 0.000 1.179 82 P CA 0.129 62.426 63.100 -1.339 0.000 0.763 82 P CB 0.271 31.201 31.700 -1.283 0.000 0.806 83 S N 2.559 117.814 115.700 -0.742 0.000 2.370 83 S HA -0.142 4.319 4.470 -0.014 0.000 0.226 83 S C 2.141 176.408 174.600 -0.555 0.000 1.033 83 S CA 1.730 59.444 58.200 -0.808 0.000 1.011 83 S CB -1.038 62.064 63.200 -0.165 0.000 0.852 83 S HN 0.751 nan 8.310 nan 0.000 0.457 84 G N 0.843 109.588 108.800 -0.091 0.000 2.559 84 G HA2 -0.015 3.936 3.960 -0.014 0.000 0.216 84 G HA3 -0.015 3.936 3.960 -0.014 0.000 0.216 84 G C 1.113 176.066 174.900 0.089 0.000 1.126 84 G CA 0.253 45.369 45.100 0.027 0.000 0.778 84 G HN 0.454 nan 8.290 nan 0.000 0.543 85 L N -0.696 120.560 121.223 0.054 0.000 2.509 85 L HA 0.156 4.488 4.340 -0.014 0.000 0.222 85 L C 2.287 179.216 176.870 0.099 0.000 1.123 85 L CA 0.083 54.971 54.840 0.080 0.000 0.856 85 L CB -0.333 41.742 42.059 0.026 0.000 0.985 85 L HN 0.322 nan 8.230 nan 0.000 0.456 86 H N 0.227 119.308 119.070 0.018 0.000 2.319 86 H HA -0.152 4.396 4.556 -0.014 0.000 0.299 86 H C -0.528 174.810 175.328 0.017 0.000 1.092 86 H CA 1.104 57.157 56.048 0.009 0.000 1.302 86 H CB -1.016 28.755 29.762 0.015 0.000 1.373 86 H HN 0.284 nan 8.280 nan 0.000 0.497 87 P HA -0.164 nan 4.420 nan 0.000 0.214 87 P C 1.846 179.178 177.300 0.054 0.000 1.162 87 P CA 2.405 65.548 63.100 0.072 0.000 0.879 87 P CB -0.096 31.627 31.700 0.037 0.000 0.786 88 T N -2.442 112.144 114.554 0.053 0.000 2.746 88 T HA -0.216 4.126 4.350 -0.014 0.000 0.267 88 T C 1.874 176.599 174.700 0.041 0.000 1.039 88 T CA 1.209 63.334 62.100 0.042 0.000 1.142 88 T CB -1.213 67.683 68.868 0.046 0.000 0.866 88 T HN 0.198 nan 8.240 nan 0.000 0.444 89 Q N 0.814 120.646 119.800 0.052 0.000 2.050 89 Q HA -0.061 4.271 4.340 -0.014 0.000 0.202 89 Q C 2.735 178.755 176.000 0.033 0.000 0.980 89 Q CA 1.528 57.353 55.803 0.036 0.000 0.840 89 Q CB -0.403 28.356 28.738 0.036 0.000 0.898 89 Q HN 0.585 nan 8.270 nan 0.000 0.424 90 S N 0.773 116.502 115.700 0.048 0.000 2.359 90 S HA -0.165 4.296 4.470 -0.014 0.000 0.224 90 S C 1.954 176.579 174.600 0.041 0.000 1.035 90 S CA 1.059 59.286 58.200 0.046 0.000 1.018 90 S CB -0.255 62.977 63.200 0.053 0.000 0.876 90 S HN 0.302 nan 8.310 nan 0.000 0.448 91 I N 1.164 121.753 120.570 0.031 0.000 2.208 91 I HA -0.180 3.982 4.170 -0.014 0.000 0.245 91 I C 2.703 178.837 176.117 0.028 0.000 1.097 91 I CA 1.712 63.024 61.300 0.021 0.000 1.363 91 I CB -0.411 37.596 38.000 0.011 0.000 1.051 91 I HN 0.480 nan 8.210 nan 0.000 0.413 92 E N 0.446 120.664 120.200 0.030 0.000 2.051 92 E HA -0.242 4.100 4.350 -0.014 0.000 0.192 92 E C 2.426 179.062 176.600 0.061 0.000 0.991 92 E CA 1.838 58.259 56.400 0.034 0.000 0.799 92 E CB 0.007 29.720 29.700 0.021 0.000 0.748 92 E HN 0.545 nan 8.360 nan 0.000 0.449 93 C N 0.259 119.595 119.300 0.060 0.000 2.393 93 C HA -0.133 4.319 4.460 -0.014 0.000 0.276 93 C C 2.992 178.093 174.990 0.186 0.000 1.215 93 C CA 1.157 60.248 59.018 0.121 0.000 1.743 93 C CB -1.074 26.706 27.740 0.068 0.000 2.044 93 C HN 0.459 nan 8.230 nan 0.000 0.464 94 S N 0.374 116.133 115.700 0.098 0.000 2.359 94 S HA -0.195 4.267 4.470 -0.014 0.000 0.224 94 S C 1.674 176.290 174.600 0.026 0.000 1.035 94 S CA 1.479 59.711 58.200 0.052 0.000 1.018 94 S CB -0.443 62.769 63.200 0.020 0.000 0.876 94 S HN 0.692 nan 8.310 nan 0.000 0.448 95 E N 0.900 121.119 120.200 0.033 0.000 2.268 95 E HA 0.006 4.347 4.350 -0.014 0.000 0.195 95 E C 1.681 178.294 176.600 0.021 0.000 0.995 95 E CA 0.752 57.161 56.400 0.014 0.000 0.836 95 E CB -0.106 29.603 29.700 0.015 0.000 0.763 95 E HN 0.497 nan 8.360 nan 0.000 0.491 96 A N 0.129 122.997 122.820 0.080 0.000 2.275 96 A HA 0.340 4.652 4.320 -0.014 0.000 0.212 96 A C 1.477 179.021 177.584 -0.066 0.000 1.201 96 A CA 0.597 52.695 52.037 0.101 0.000 0.843 96 A CB -0.006 19.171 19.000 0.294 0.000 0.873 96 A HN 0.272 nan 8.150 nan 0.000 0.492 97 G N -1.656 107.069 108.800 -0.125 0.000 2.130 97 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.216 97 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.216 97 G C -0.212 174.355 174.900 -0.555 0.000 0.999 97 G CA 0.021 44.913 45.100 -0.346 0.000 0.686 97 G HN 0.334 nan 8.290 nan 0.000 0.515 98 F N 1.500 121.372 119.950 -0.130 0.000 2.480 98 F HA 0.560 5.079 4.527 -0.014 0.000 0.329 98 F C 1.088 176.806 175.800 -0.137 0.000 1.091 98 F CA -1.221 56.699 58.000 -0.132 0.000 0.972 98 F CB 0.965 39.943 39.000 -0.036 0.000 1.150 98 F HN 0.060 nan 8.300 nan 0.000 0.467 99 H N 1.704 120.909 119.070 0.225 0.000 2.897 99 H HA 0.250 4.798 4.556 -0.014 0.000 0.347 99 H C -0.341 175.145 175.328 0.263 0.000 1.068 99 H CA 0.128 56.320 56.048 0.240 0.000 1.426 99 H CB 0.944 30.892 29.762 0.310 0.000 1.410 99 H HN 0.264 nan 8.280 nan 0.000 0.597 100 V N 4.635 124.780 119.914 0.383 0.000 2.604 100 V HA 0.219 4.330 4.120 -0.014 0.000 0.305 100 V C 0.187 176.507 176.094 0.377 0.000 1.043 100 V CA -0.793 61.676 62.300 0.281 0.000 0.888 100 V CB 2.264 34.188 31.823 0.169 0.000 0.995 100 V HN 0.687 nan 8.190 nan 0.000 0.429 101 M N 4.137 123.909 119.600 0.287 0.000 2.078 101 M HA 0.479 4.951 4.480 -0.014 0.000 0.320 101 M C -0.647 175.719 176.300 0.111 0.000 0.969 101 M CA -0.077 55.392 55.300 0.282 0.000 0.929 101 M CB 1.466 34.190 32.600 0.205 0.000 1.504 101 M HN 0.755 nan 8.290 nan 0.000 0.419 102 T N 3.311 117.903 114.554 0.063 0.000 2.829 102 T HA 0.319 4.660 4.350 -0.014 0.000 0.282 102 T C -0.069 174.547 174.700 -0.140 0.000 0.990 102 T CA -0.446 61.575 62.100 -0.132 0.000 1.028 102 T CB 0.932 69.722 68.868 -0.131 0.000 0.951 102 T HN 0.721 nan 8.240 nan 0.000 0.460 103 E N 2.219 122.256 120.200 -0.272 0.000 2.422 103 E HA 0.138 4.480 4.350 -0.014 0.000 0.260 103 E C 0.183 176.802 176.600 0.031 0.000 1.108 103 E CA -0.118 56.238 56.400 -0.073 0.000 0.943 103 E CB 0.610 30.318 29.700 0.014 0.000 0.961 103 E HN 0.678 nan 8.360 nan 0.000 0.443 104 K N 1.548 122.015 120.400 0.112 0.000 2.126 104 K HA 0.342 4.654 4.320 -0.014 0.000 0.257 104 K C -2.410 174.326 176.600 0.226 0.000 1.007 104 K CA -1.351 55.014 56.287 0.130 0.000 0.928 104 K CB -0.460 32.051 32.500 0.018 0.000 1.013 104 K HN 0.093 nan 8.250 nan 0.000 0.473 105 P HA 0.014 nan 4.420 nan 0.000 0.274 105 P C 0.573 178.017 177.300 0.241 0.000 1.237 105 P CA -0.484 62.709 63.100 0.155 0.000 0.793 105 P CB 0.663 32.442 31.700 0.132 0.000 0.977 106 M N -0.072 119.638 119.600 0.185 0.000 2.213 106 M HA 0.130 4.602 4.480 -0.014 0.000 0.263 106 M C 0.478 176.900 176.300 0.203 0.000 1.062 106 M CA 1.506 56.928 55.300 0.204 0.000 1.105 106 M CB -0.341 32.328 32.600 0.115 0.000 1.385 106 M HN 0.283 nan 8.290 nan 0.000 0.417 107 A N 0.183 123.088 122.820 0.141 0.000 2.588 107 A HA 0.567 4.878 4.320 -0.014 0.000 0.290 107 A C 0.395 178.043 177.584 0.106 0.000 1.136 107 A CA -0.057 52.037 52.037 0.096 0.000 0.681 107 A CB 0.703 19.744 19.000 0.068 0.000 1.282 107 A HN 0.357 nan 8.150 nan 0.000 0.421 108 T N -2.184 112.426 114.554 0.094 0.000 3.010 108 T HA 0.401 4.742 4.350 -0.014 0.000 0.257 108 T C 0.499 175.296 174.700 0.161 0.000 1.020 108 T CA 0.195 62.383 62.100 0.147 0.000 0.938 108 T CB -0.087 68.865 68.868 0.139 0.000 1.049 108 T HN 0.595 nan 8.240 nan 0.000 0.522 109 R N -0.539 120.038 120.500 0.128 0.000 2.673 109 R HA 0.398 4.729 4.340 -0.014 0.000 0.281 109 R C 0.111 176.523 176.300 0.186 0.000 0.991 109 R CA -0.915 55.270 56.100 0.141 0.000 0.896 109 R CB 1.532 31.877 30.300 0.075 0.000 1.201 109 R HN 0.216 nan 8.270 nan 0.000 0.457 110 W N 3.218 124.514 121.300 -0.007 0.000 2.354 110 W HA -0.178 4.476 4.660 -0.010 0.000 0.315 110 W C 0.718 177.228 176.519 -0.014 0.000 1.206 110 W CA 1.427 58.762 57.345 -0.017 0.000 1.290 110 W CB 0.371 29.812 29.460 -0.031 0.000 1.152 110 W HN 0.629 nan 8.180 nan 0.000 0.489 111 E N 0.627 120.794 120.200 -0.055 0.000 2.153 111 E HA -0.197 4.145 4.350 -0.014 0.000 0.194 111 E C 1.444 177.932 176.600 -0.187 0.000 0.988 111 E CA 1.460 57.738 56.400 -0.203 0.000 0.811 111 E CB -0.511 29.151 29.700 -0.063 0.000 0.746 111 E HN 0.358 nan 8.360 nan 0.000 0.466 112 D N 0.042 120.384 120.400 -0.097 0.000 2.117 112 D HA -0.097 4.534 4.640 -0.014 0.000 0.198 112 D C 1.957 178.192 176.300 -0.108 0.000 0.982 112 D CA 1.377 55.335 54.000 -0.071 0.000 0.828 112 D CB -0.615 40.174 40.800 -0.018 0.000 0.967 112 D HN 0.280 nan 8.370 nan 0.000 0.464 113 G N 0.827 109.538 108.800 -0.148 0.000 2.421 113 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.216 113 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.216 113 G C 1.746 176.474 174.900 -0.287 0.000 1.171 113 G CA 0.450 45.443 45.100 -0.179 0.000 0.775 113 G HN 0.253 nan 8.290 nan 0.000 0.543 114 L N 0.209 121.135 121.223 -0.495 0.000 2.043 114 L HA -0.112 4.220 4.340 -0.014 0.000 0.212 114 L C 2.955 179.683 176.870 -0.237 0.000 1.075 114 L CA 1.271 55.845 54.840 -0.443 0.000 0.752 114 L CB -0.371 41.361 42.059 -0.545 0.000 0.891 114 L HN 0.146 nan 8.230 nan 0.000 0.432 115 E N 0.138 120.226 120.200 -0.186 0.000 2.106 115 E HA -0.199 4.143 4.350 -0.014 0.000 0.192 115 E C 2.202 178.754 176.600 -0.080 0.000 0.984 115 E CA 1.515 57.849 56.400 -0.111 0.000 0.806 115 E CB -0.238 29.413 29.700 -0.083 0.000 0.750 115 E HN 0.640 nan 8.360 nan 0.000 0.458 116 M N -0.836 118.720 119.600 -0.074 0.000 2.229 116 M HA -0.049 4.422 4.480 -0.014 0.000 0.264 116 M C 2.071 178.345 176.300 -0.043 0.000 1.063 116 M CA 1.257 56.534 55.300 -0.038 0.000 1.114 116 M CB -0.554 32.041 32.600 -0.010 0.000 1.387 116 M HN -0.160 nan 8.290 nan 0.000 0.420 117 V N 1.578 121.449 119.914 -0.071 0.000 2.307 117 V HA -0.239 3.872 4.120 -0.014 0.000 0.245 117 V C 2.680 178.736 176.094 -0.064 0.000 1.045 117 V CA 2.358 64.618 62.300 -0.068 0.000 1.024 117 V CB -0.947 30.824 31.823 -0.088 0.000 0.651 117 V HN 0.577 nan 8.190 nan 0.000 0.449 118 K N 0.287 120.642 120.400 -0.075 0.000 2.097 118 K HA -0.175 4.136 4.320 -0.014 0.000 0.206 118 K C 2.119 178.689 176.600 -0.049 0.000 1.049 118 K CA 1.602 57.851 56.287 -0.063 0.000 0.933 118 K CB -0.300 32.159 32.500 -0.068 0.000 0.717 118 K HN 0.437 nan 8.250 nan 0.000 0.442 119 A N 0.729 123.523 122.820 -0.043 0.000 1.897 119 A HA 0.013 4.324 4.320 -0.014 0.000 0.215 119 A C 2.291 179.856 177.584 -0.031 0.000 1.181 119 A CA 1.502 53.520 52.037 -0.031 0.000 0.620 119 A CB -0.689 18.300 19.000 -0.019 0.000 0.821 119 A HN 0.448 nan 8.150 nan 0.000 0.443 120 A N 0.172 122.975 122.820 -0.030 0.000 1.898 120 A HA -0.154 4.158 4.320 -0.014 0.000 0.216 120 A C 1.754 179.305 177.584 -0.054 0.000 1.181 120 A CA 1.842 53.859 52.037 -0.033 0.000 0.620 120 A CB -0.597 18.391 19.000 -0.020 0.000 0.819 120 A HN 0.431 nan 8.150 nan 0.000 0.442 121 D N -0.362 120.006 120.400 -0.054 0.000 2.116 121 D HA -0.185 4.447 4.640 -0.014 0.000 0.193 121 D C 1.883 178.149 176.300 -0.057 0.000 0.998 121 D CA 1.769 55.733 54.000 -0.059 0.000 0.836 121 D CB -0.245 40.524 40.800 -0.051 0.000 0.951 121 D HN 0.605 nan 8.370 nan 0.000 0.449 122 K N 0.276 120.647 120.400 -0.050 0.000 2.148 122 K HA 0.012 4.324 4.320 -0.014 0.000 0.204 122 K C 1.748 178.315 176.600 -0.054 0.000 1.050 122 K CA 1.020 57.279 56.287 -0.046 0.000 0.942 122 K CB 0.051 32.527 32.500 -0.039 0.000 0.724 122 K HN 0.034 nan 8.250 nan 0.000 0.446 123 A N 1.121 123.905 122.820 -0.060 0.000 2.169 123 A HA 0.012 4.324 4.320 -0.014 0.000 0.212 123 A C 0.052 177.578 177.584 -0.096 0.000 1.153 123 A CA 0.566 52.557 52.037 -0.076 0.000 0.756 123 A CB -0.200 18.755 19.000 -0.075 0.000 0.813 123 A HN 0.413 nan 8.150 nan 0.000 0.471 124 K N -0.584 119.760 120.400 -0.093 0.000 3.150 124 K HA -0.149 4.163 4.320 -0.014 0.000 0.267 124 K C -0.856 175.661 176.600 -0.138 0.000 1.028 124 K CA 0.898 57.118 56.287 -0.110 0.000 0.753 124 K CB -1.208 31.237 32.500 -0.092 0.000 1.288 124 K HN 0.387 nan 8.250 nan 0.000 0.473 125 K N 0.607 120.927 120.400 -0.132 0.000 2.385 125 K HA 0.367 4.679 4.320 -0.014 0.000 0.248 125 K C -0.113 176.482 176.600 -0.008 0.000 0.955 125 K CA -0.870 55.362 56.287 -0.092 0.000 0.816 125 K CB 1.187 33.575 32.500 -0.187 0.000 1.250 125 K HN 0.129 nan 8.250 nan 0.000 0.434 126 H N 1.150 120.404 119.070 0.307 0.000 2.707 126 H HA 0.136 4.684 4.556 -0.014 0.000 0.359 126 H C -0.388 174.883 175.328 -0.095 0.000 1.113 126 H CA -0.162 55.824 56.048 -0.102 0.000 1.422 126 H CB 1.015 30.469 29.762 -0.514 0.000 1.443 126 H HN 0.167 nan 8.280 nan 0.000 0.591 127 L N 4.174 125.345 121.223 -0.088 0.000 2.372 127 L HA 0.323 4.655 4.340 -0.014 0.000 0.273 127 L C -1.549 175.253 176.870 -0.113 0.000 0.989 127 L CA -0.375 54.456 54.840 -0.014 0.000 0.841 127 L CB 0.232 42.297 42.059 0.009 0.000 1.225 127 L HN 0.268 nan 8.230 nan 0.000 0.414 128 F N 4.272 124.288 119.950 0.109 0.000 2.399 128 F HA 0.665 5.183 4.527 -0.014 0.000 0.334 128 F C 0.211 176.081 175.800 0.117 0.000 1.097 128 F CA -0.637 57.429 58.000 0.110 0.000 1.076 128 F CB 1.761 40.829 39.000 0.114 0.000 1.162 128 F HN 0.119 nan 8.300 nan 0.000 0.495 129 V N 3.435 123.531 119.914 0.304 0.000 2.540 129 V HA 0.308 4.419 4.120 -0.014 0.000 0.302 129 V C -0.466 175.675 176.094 0.079 0.000 1.035 129 V CA -1.042 61.349 62.300 0.151 0.000 0.873 129 V CB 1.810 33.691 31.823 0.096 0.000 0.992 129 V HN 0.473 nan 8.190 nan 0.000 0.428 130 V N 5.394 125.219 119.914 -0.148 0.000 2.397 130 V HA 0.217 4.328 4.120 -0.014 0.000 0.262 130 V C 0.456 176.344 176.094 -0.344 0.000 1.047 130 V CA -0.072 61.853 62.300 -0.626 0.000 1.003 130 V CB 0.078 31.589 31.823 -0.520 0.000 1.037 130 V HN 0.810 nan 8.190 nan 0.000 0.480 131 K N 4.732 124.944 120.400 -0.314 0.000 2.606 131 K HA 0.206 4.518 4.320 -0.014 0.000 0.196 131 K C 1.054 177.543 176.600 -0.185 0.000 1.048 131 K CA -0.351 55.873 56.287 -0.104 0.000 1.017 131 K CB 0.942 33.397 32.500 -0.076 0.000 1.413 131 K HN 0.678 nan 8.250 nan 0.000 0.568 132 Q N 0.493 120.106 119.800 -0.311 0.000 2.378 132 Q HA -0.083 4.249 4.340 -0.014 0.000 0.205 132 Q C 0.483 176.352 176.000 -0.218 0.000 0.954 132 Q CA 1.389 57.022 55.803 -0.284 0.000 0.901 132 Q CB 0.079 28.508 28.738 -0.515 0.000 0.981 132 Q HN 0.261 nan 8.270 nan 0.000 0.483 133 N N 1.210 119.702 118.700 -0.347 0.000 2.396 133 N HA 0.015 4.747 4.740 -0.014 0.000 0.180 133 N C 1.501 176.910 175.510 -0.169 0.000 1.028 133 N CA 0.464 53.339 53.050 -0.292 0.000 0.893 133 N CB -0.001 38.217 38.487 -0.449 0.000 0.967 133 N HN 0.272 nan 8.380 nan 0.000 0.440 134 R N -0.095 120.263 120.500 -0.236 0.000 2.127 134 R HA 0.037 4.369 4.340 -0.014 0.000 0.238 134 R C 1.015 177.327 176.300 0.020 0.000 1.134 134 R CA 0.825 56.722 56.100 -0.338 0.000 0.975 134 R CB 0.026 29.890 30.300 -0.727 0.000 0.865 134 R HN 0.135 nan 8.270 nan 0.000 0.447 135 R N 0.908 121.440 120.500 0.053 0.000 2.320 135 R HA 0.093 4.424 4.340 -0.014 0.000 0.211 135 R C -0.226 176.228 176.300 0.257 0.000 0.931 135 R CA -0.102 56.109 56.100 0.185 0.000 1.071 135 R CB -0.271 30.138 30.300 0.182 0.000 1.025 135 R HN 0.172 nan 8.270 nan 0.000 0.495 136 N N 0.974 119.729 118.700 0.093 0.000 2.407 136 N HA -0.054 4.677 4.740 -0.014 0.000 0.250 136 N C 1.104 176.592 175.510 -0.037 0.000 1.236 136 N CA 0.388 53.367 53.050 -0.118 0.000 0.879 136 N CB 0.730 39.124 38.487 -0.156 0.000 1.088 136 N HN 0.037 nan 8.380 nan 0.000 0.450 137 A N 1.898 124.604 122.820 -0.189 0.000 1.908 137 A HA -0.220 4.092 4.320 -0.014 0.000 0.218 137 A C 2.105 179.686 177.584 -0.005 0.000 1.181 137 A CA 2.348 54.377 52.037 -0.012 0.000 0.627 137 A CB -1.255 17.731 19.000 -0.024 0.000 0.818 137 A HN 0.819 nan 8.150 nan 0.000 0.445 138 T N -1.199 113.331 114.554 -0.041 0.000 2.720 138 T HA -0.112 4.229 4.350 -0.014 0.000 0.268 138 T C 1.815 176.570 174.700 0.091 0.000 1.037 138 T CA 1.547 63.652 62.100 0.008 0.000 1.144 138 T CB -0.584 68.293 68.868 0.015 0.000 0.864 138 T HN 0.307 nan 8.240 nan 0.000 0.444 139 L N 0.247 121.537 121.223 0.113 0.000 2.156 139 L HA -0.029 4.302 4.340 -0.014 0.000 0.208 139 L C 3.317 180.326 176.870 0.232 0.000 1.095 139 L CA 0.903 55.867 54.840 0.207 0.000 0.770 139 L CB -0.565 41.665 42.059 0.284 0.000 0.914 139 L HN 0.221 nan 8.230 nan 0.000 0.439 140 Q N 0.163 120.093 119.800 0.216 0.000 2.084 140 Q HA -0.169 4.163 4.340 -0.014 0.000 0.202 140 Q C 2.386 178.455 176.000 0.116 0.000 0.978 140 Q CA 1.502 57.418 55.803 0.188 0.000 0.844 140 Q CB -0.342 28.506 28.738 0.184 0.000 0.898 140 Q HN 0.514 nan 8.270 nan 0.000 0.426 141 L N 0.133 121.417 121.223 0.102 0.000 2.017 141 L HA -0.204 4.127 4.340 -0.014 0.000 0.208 141 L C 2.497 179.520 176.870 0.255 0.000 1.073 141 L CA 0.817 55.728 54.840 0.118 0.000 0.745 141 L CB -0.491 41.563 42.059 -0.007 0.000 0.894 141 L HN 0.201 nan 8.230 nan 0.000 0.432 142 L N -0.216 121.184 121.223 0.294 0.000 1.990 142 L HA -0.295 4.037 4.340 -0.014 0.000 0.213 142 L C 2.730 179.626 176.870 0.042 0.000 1.072 142 L CA 1.470 56.465 54.840 0.258 0.000 0.755 142 L CB -0.414 41.751 42.059 0.176 0.000 0.889 142 L HN 0.220 nan 8.230 nan 0.000 0.432 143 K N 0.396 120.737 120.400 -0.099 0.000 2.063 143 K HA -0.194 4.118 4.320 -0.014 0.000 0.208 143 K C 2.106 178.629 176.600 -0.127 0.000 1.048 143 K CA 1.544 57.668 56.287 -0.272 0.000 0.928 143 K CB -0.136 32.132 32.500 -0.386 0.000 0.713 143 K HN 0.096 nan 8.250 nan 0.000 0.442 144 R N -0.372 120.102 120.500 -0.044 0.000 2.091 144 R HA -0.083 4.249 4.340 -0.014 0.000 0.238 144 R C 2.343 178.568 176.300 -0.124 0.000 1.136 144 R CA 1.377 57.441 56.100 -0.060 0.000 0.959 144 R CB -0.540 29.740 30.300 -0.034 0.000 0.856 144 R HN 0.308 nan 8.270 nan 0.000 0.437 145 A N 0.801 123.561 122.820 -0.100 0.000 1.908 145 A HA -0.184 4.128 4.320 -0.014 0.000 0.218 145 A C 2.093 179.617 177.584 -0.101 0.000 1.181 145 A CA 1.303 53.203 52.037 -0.229 0.000 0.627 145 A CB -0.310 18.526 19.000 -0.274 0.000 0.818 145 A HN 0.117 nan 8.150 nan 0.000 0.445 146 M N -0.540 119.064 119.600 0.006 0.000 2.067 146 M HA -0.177 4.295 4.480 -0.014 0.000 0.260 146 M C 2.277 178.540 176.300 -0.061 0.000 1.069 146 M CA 1.728 57.025 55.300 -0.004 0.000 1.117 146 M CB -1.607 30.919 32.600 -0.124 0.000 1.334 146 M HN 0.544 nan 8.290 nan 0.000 0.407 147 Q N -0.139 119.609 119.800 -0.087 0.000 2.152 147 Q HA -0.179 4.153 4.340 -0.014 0.000 0.206 147 Q C 1.595 177.560 176.000 -0.058 0.000 0.985 147 Q CA 1.215 56.979 55.803 -0.066 0.000 0.863 147 Q CB -0.124 28.582 28.738 -0.053 0.000 0.904 147 Q HN 0.538 nan 8.270 nan 0.000 0.422 148 E N 0.477 120.624 120.200 -0.089 0.000 2.511 148 E HA -0.060 4.282 4.350 -0.014 0.000 0.196 148 E C -0.216 176.337 176.600 -0.079 0.000 1.066 148 E CA 0.271 56.619 56.400 -0.086 0.000 0.871 148 E CB 0.173 29.781 29.700 -0.153 0.000 0.863 148 E HN 0.306 nan 8.360 nan 0.000 0.520 149 K N 0.166 120.528 120.400 -0.063 0.000 3.117 149 K HA -0.240 4.072 4.320 -0.014 0.000 0.269 149 K C 0.726 177.293 176.600 -0.055 0.000 1.098 149 K CA 0.465 56.732 56.287 -0.033 0.000 0.785 149 K CB -1.507 30.977 32.500 -0.027 0.000 1.242 149 K HN 0.157 nan 8.250 nan 0.000 0.491 150 R N -0.082 120.324 120.500 -0.156 0.000 2.189 150 R HA -0.059 4.273 4.340 -0.014 0.000 0.223 150 R C 1.505 177.730 176.300 -0.125 0.000 1.092 150 R CA 1.417 57.332 56.100 -0.307 0.000 0.989 150 R CB -0.191 29.580 30.300 -0.881 0.000 0.876 150 R HN 0.252 nan 8.270 nan 0.000 0.457 151 F N 0.313 120.267 119.950 0.006 0.000 2.743 151 F HA 0.164 4.683 4.527 -0.013 0.000 0.297 151 F C 1.904 177.637 175.800 -0.113 0.000 1.131 151 F CA 0.563 58.551 58.000 -0.019 0.000 1.426 151 F CB -0.182 38.751 39.000 -0.113 0.000 1.116 151 F HN 0.156 nan 8.300 nan 0.000 0.583 152 G N 0.837 109.670 108.800 0.055 0.000 2.574 152 G HA2 -0.384 3.567 3.960 -0.014 0.000 0.282 152 G HA3 -0.384 3.567 3.960 -0.014 0.000 0.282 152 G C 0.163 175.002 174.900 -0.101 0.000 1.257 152 G CA -0.018 45.067 45.100 -0.025 0.000 0.956 152 G HN 0.424 nan 8.290 nan 0.000 0.560 153 R N 0.208 120.595 120.500 -0.188 0.000 2.484 153 R HA 0.285 4.617 4.340 -0.014 0.000 0.293 153 R C 0.642 176.598 176.300 -0.574 0.000 1.023 153 R CA -0.454 55.470 56.100 -0.292 0.000 1.037 153 R CB -0.063 30.115 30.300 -0.203 0.000 0.951 153 R HN 0.379 nan 8.270 nan 0.000 0.418 154 I N 6.027 126.336 120.570 -0.435 0.000 2.474 154 I HA 0.019 4.181 4.170 -0.014 0.000 0.287 154 I C 0.241 176.151 176.117 -0.345 0.000 1.048 154 I CA 0.046 61.054 61.300 -0.486 0.000 1.383 154 I CB 0.579 38.288 38.000 -0.485 0.000 1.412 154 I HN 0.761 nan 8.210 nan 0.000 0.531 155 Y N 4.000 124.218 120.300 -0.136 0.000 2.609 155 Y HA 0.306 4.847 4.550 -0.015 0.000 0.281 155 Y C 0.600 176.457 175.900 -0.072 0.000 1.132 155 Y CA -0.332 57.722 58.100 -0.076 0.000 1.264 155 Y CB 0.129 38.563 38.460 -0.044 0.000 1.325 155 Y HN 0.486 nan 8.280 nan 0.000 0.514 156 M N 0.078 119.707 119.600 0.049 0.000 2.322 156 M HA 0.649 5.120 4.480 -0.014 0.000 0.286 156 M C -2.301 173.961 176.300 -0.064 0.000 1.111 156 M CA -0.925 54.391 55.300 0.027 0.000 0.941 156 M CB 1.851 34.488 32.600 0.061 0.000 1.671 156 M HN -0.205 nan 8.290 nan 0.000 0.470 157 V N 4.802 124.702 119.914 -0.023 0.000 2.638 157 V HA 0.634 4.746 4.120 -0.014 0.000 0.306 157 V C -0.977 175.158 176.094 0.069 0.000 1.052 157 V CA -0.786 61.489 62.300 -0.043 0.000 0.885 157 V CB 2.174 33.906 31.823 -0.151 0.000 0.999 157 V HN 0.894 nan 8.190 nan 0.000 0.424 158 N N 3.033 121.760 118.700 0.046 0.000 2.352 158 N HA 0.613 5.345 4.740 -0.014 0.000 0.291 158 N C -1.856 173.682 175.510 0.046 0.000 1.040 158 N CA -0.239 52.849 53.050 0.063 0.000 0.864 158 N CB 2.438 40.953 38.487 0.045 0.000 1.440 158 N HN 0.413 nan 8.380 nan 0.000 0.483 159 V N 3.217 123.163 119.914 0.055 0.000 2.459 159 V HA 0.482 4.594 4.120 -0.014 0.000 0.295 159 V C -0.515 175.501 176.094 -0.130 0.000 1.029 159 V CA -0.823 61.486 62.300 0.015 0.000 0.874 159 V CB 1.572 33.456 31.823 0.102 0.000 0.985 159 V HN 0.658 nan 8.190 nan 0.000 0.438 160 N N 2.972 121.477 118.700 -0.325 0.000 2.296 160 N HA 0.594 5.326 4.740 -0.014 0.000 0.294 160 N C -1.180 173.780 175.510 -0.917 0.000 1.033 160 N CA -0.344 52.249 53.050 -0.761 0.000 0.839 160 N CB 2.489 40.267 38.487 -1.181 0.000 1.395 160 N HN 0.354 nan 8.380 nan 0.000 0.479 161 V N 3.196 122.519 119.914 -0.986 0.000 2.340 161 V HA 0.413 4.525 4.120 -0.014 0.000 0.277 161 V C -1.137 174.570 176.094 -0.646 0.000 1.017 161 V CA -0.575 61.065 62.300 -1.099 0.000 0.820 161 V CB 0.105 31.125 31.823 -1.337 0.000 1.028 161 V HN 0.416 nan 8.190 nan 0.000 0.436 162 F N 3.891 123.628 119.950 -0.354 0.000 2.307 162 F HA 0.635 5.153 4.527 -0.015 0.000 0.369 162 F C -0.281 175.619 175.800 0.167 0.000 1.076 162 F CA -1.362 56.585 58.000 -0.088 0.000 1.149 162 F CB 0.655 39.643 39.000 -0.020 0.000 1.410 162 F HN 0.373 nan 8.300 nan 0.000 0.481 163 W N 0.370 121.709 121.300 0.064 0.000 3.164 163 W HA 0.697 5.350 4.660 -0.012 0.000 0.325 163 W C -0.537 175.965 176.519 -0.030 0.000 1.228 163 W CA -1.345 55.991 57.345 -0.014 0.000 1.024 163 W CB 1.202 30.620 29.460 -0.069 0.000 1.534 163 W HN -0.068 nan 8.180 nan 0.000 0.614 164 T N 3.119 117.763 114.554 0.150 0.000 2.937 164 T HA 0.530 4.872 4.350 -0.014 0.000 0.297 164 T C -0.700 173.965 174.700 -0.059 0.000 0.991 164 T CA -0.808 61.313 62.100 0.036 0.000 0.990 164 T CB 1.553 70.412 68.868 -0.015 0.000 0.991 164 T HN 0.009 nan 8.240 nan 0.000 0.440 165 R N 3.541 124.011 120.500 -0.049 0.000 2.502 165 R HA 0.453 4.785 4.340 -0.014 0.000 0.298 165 R C -2.945 173.386 176.300 0.052 0.000 1.018 165 R CA -2.141 53.852 56.100 -0.177 0.000 0.899 165 R CB 2.082 32.109 30.300 -0.455 0.000 1.181 165 R HN 0.404 nan 8.270 nan 0.000 0.444 166 P HA 0.143 nan 4.420 nan 0.000 0.278 166 P C 0.275 177.720 177.300 0.242 0.000 1.266 166 P CA -0.423 62.754 63.100 0.127 0.000 0.807 166 P CB 1.145 32.887 31.700 0.070 0.000 1.094 167 Q N 1.095 121.020 119.800 0.207 0.000 2.152 167 Q HA -0.239 4.092 4.340 -0.014 0.000 0.206 167 Q C 1.985 178.105 176.000 0.201 0.000 0.985 167 Q CA 2.611 58.554 55.803 0.233 0.000 0.863 167 Q CB -0.794 28.008 28.738 0.107 0.000 0.904 167 Q HN 0.624 nan 8.270 nan 0.000 0.422 168 E N -1.602 118.670 120.200 0.119 0.000 2.204 168 E HA -0.247 4.094 4.350 -0.014 0.000 0.194 168 E C 1.777 178.392 176.600 0.026 0.000 0.989 168 E CA 1.083 57.517 56.400 0.057 0.000 0.824 168 E CB -0.763 28.959 29.700 0.035 0.000 0.756 168 E HN 0.586 nan 8.360 nan 0.000 0.477 169 Y N 1.099 121.343 120.300 -0.094 0.000 2.114 169 Y HA -0.287 4.254 4.550 -0.014 0.000 0.284 169 Y C 1.577 177.294 175.900 -0.306 0.000 1.143 169 Y CA 1.852 59.804 58.100 -0.245 0.000 1.135 169 Y CB -0.404 37.823 38.460 -0.388 0.000 0.980 169 Y HN -0.018 nan 8.280 nan 0.000 0.499 170 Y N 0.195 120.411 120.300 -0.140 0.000 2.293 170 Y HA -0.144 4.398 4.550 -0.014 0.000 0.291 170 Y C 1.969 177.705 175.900 -0.273 0.000 1.137 170 Y CA 1.384 59.322 58.100 -0.271 0.000 1.202 170 Y CB -0.418 37.995 38.460 -0.078 0.000 0.990 170 Y HN 0.155 nan 8.280 nan 0.000 0.537 171 D N -0.460 119.924 120.400 -0.026 0.000 2.363 171 D HA 0.013 4.645 4.640 -0.014 0.000 0.220 171 D C 2.088 178.323 176.300 -0.109 0.000 0.994 171 D CA 0.764 54.733 54.000 -0.051 0.000 0.890 171 D CB -0.227 40.567 40.800 -0.010 0.000 0.906 171 D HN 0.304 nan 8.370 nan 0.000 0.530 172 A N 0.242 122.953 122.820 -0.182 0.000 1.978 172 A HA 0.216 4.528 4.320 -0.014 0.000 0.220 172 A C 1.163 178.657 177.584 -0.150 0.000 1.170 172 A CA 1.559 53.494 52.037 -0.170 0.000 0.636 172 A CB 0.015 18.876 19.000 -0.231 0.000 0.810 172 A HN 0.245 nan 8.150 nan 0.000 0.448 173 A N -3.510 119.177 122.820 -0.223 0.000 2.604 173 A HA 0.556 4.867 4.320 -0.014 0.000 0.295 173 A C 0.963 178.441 177.584 -0.177 0.000 1.067 173 A CA 0.161 52.110 52.037 -0.146 0.000 0.683 173 A CB 0.087 19.057 19.000 -0.051 0.000 1.281 173 A HN 0.755 nan 8.150 nan 0.000 0.407 174 G N 0.495 109.274 108.800 -0.034 0.000 2.422 174 G HA2 -0.154 3.797 3.960 -0.014 0.000 0.218 174 G HA3 -0.154 3.797 3.960 -0.014 0.000 0.218 174 G C 1.283 176.203 174.900 0.032 0.000 1.146 174 G CA 1.497 46.594 45.100 -0.006 0.000 0.769 174 G HN 1.130 nan 8.290 nan 0.000 0.547 175 W N 1.428 122.687 121.300 -0.067 0.000 2.425 175 W HA 0.192 4.843 4.660 -0.015 0.000 0.277 175 W C 0.504 177.066 176.519 0.071 0.000 1.231 175 W CA -0.288 57.043 57.345 -0.023 0.000 1.248 175 W CB -0.420 28.970 29.460 -0.118 0.000 1.117 175 W HN -0.012 nan 8.180 nan 0.000 0.568 176 R N 0.774 120.893 120.500 -0.635 0.000 2.490 176 R HA 0.292 4.624 4.340 -0.014 0.000 0.280 176 R C 1.219 177.399 176.300 -0.200 0.000 1.077 176 R CA 0.817 56.461 56.100 -0.759 0.000 1.065 176 R CB 0.415 30.153 30.300 -0.936 0.000 1.003 176 R HN 0.270 nan 8.270 nan 0.000 0.470 177 G N 1.296 110.063 108.800 -0.056 0.000 2.143 177 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.249 177 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.249 177 G C 0.106 174.904 174.900 -0.170 0.000 0.981 177 G CA 0.462 45.533 45.100 -0.049 0.000 0.665 177 G HN 0.713 nan 8.290 nan 0.000 0.528 178 T N -3.652 110.867 114.554 -0.059 0.000 2.888 178 T HA 0.536 4.878 4.350 -0.014 0.000 0.284 178 T C 1.034 175.719 174.700 -0.024 0.000 1.017 178 T CA -0.150 61.921 62.100 -0.047 0.000 1.022 178 T CB 1.575 70.561 68.868 0.196 0.000 1.013 178 T HN 0.232 nan 8.240 nan 0.000 0.465 179 W N 0.839 122.173 121.300 0.056 0.000 2.358 179 W HA 0.016 4.671 4.660 -0.008 0.000 0.303 179 W C 2.520 179.038 176.519 -0.002 0.000 1.208 179 W CA 0.940 58.301 57.345 0.028 0.000 1.274 179 W CB 0.015 29.462 29.460 -0.021 0.000 1.138 179 W HN 0.900 nan 8.180 nan 0.000 0.515 180 E N -0.357 119.910 120.200 0.112 0.000 2.106 180 E HA -0.172 4.170 4.350 -0.014 0.000 0.192 180 E C 1.468 177.806 176.600 -0.437 0.000 0.984 180 E CA 1.252 57.493 56.400 -0.264 0.000 0.806 180 E CB -0.248 29.101 29.700 -0.585 0.000 0.750 180 E HN 0.261 nan 8.360 nan 0.000 0.458 181 F N -0.729 119.349 119.950 0.212 0.000 2.717 181 F HA 0.225 4.745 4.527 -0.012 0.000 0.297 181 F C 1.666 177.676 175.800 0.349 0.000 1.113 181 F CA 0.078 58.213 58.000 0.226 0.000 1.319 181 F CB 0.572 39.737 39.000 0.275 0.000 1.097 181 F HN 0.007 nan 8.300 nan 0.000 0.595 182 D N -1.332 119.353 120.400 0.475 0.000 3.050 182 D HA 0.320 4.951 4.640 -0.014 0.000 0.281 182 D C 1.053 177.567 176.300 0.356 0.000 1.246 182 D CA 1.683 55.970 54.000 0.478 0.000 1.073 182 D CB 0.444 41.447 40.800 0.339 0.000 1.382 182 D HN 0.130 nan 8.370 nan 0.000 0.433 183 G N -0.478 108.507 108.800 0.309 0.000 2.796 183 G HA2 0.253 4.205 3.960 -0.014 0.000 0.571 183 G HA3 0.253 4.205 3.960 -0.014 0.000 0.571 183 G C 0.400 175.450 174.900 0.250 0.000 1.370 183 G CA -0.154 45.183 45.100 0.395 0.000 0.856 183 G HN 0.653 nan 8.290 nan 0.000 0.538 184 G N -1.951 107.049 108.800 0.333 0.000 3.135 184 G HA2 0.781 4.733 3.960 -0.014 0.000 0.159 184 G HA3 0.781 4.733 3.960 -0.014 0.000 0.159 184 G C 1.534 176.608 174.900 0.290 0.000 1.244 184 G CA 1.210 46.437 45.100 0.212 0.000 0.965 184 G HN 2.050 nan 8.290 nan 0.000 0.599 185 A N -0.909 122.028 122.820 0.195 0.000 1.958 185 A HA -0.025 4.286 4.320 -0.014 0.000 0.221 185 A C 2.100 179.718 177.584 0.056 0.000 1.178 185 A CA 2.025 54.104 52.037 0.069 0.000 0.642 185 A CB -0.620 18.330 19.000 -0.083 0.000 0.816 185 A HN 0.411 nan 8.150 nan 0.000 0.453 186 F N -1.427 118.650 119.950 0.211 0.000 2.149 186 F HA 0.044 4.564 4.527 -0.012 0.000 0.294 186 F C 2.493 178.346 175.800 0.088 0.000 1.095 186 F CA 1.650 59.726 58.000 0.126 0.000 1.276 186 F CB -0.345 38.724 39.000 0.115 0.000 1.023 186 F HN 0.234 nan 8.300 nan 0.000 0.480 187 M N -0.513 119.303 119.600 0.360 0.000 2.288 187 M HA -0.110 4.361 4.480 -0.014 0.000 0.266 187 M C 1.922 178.355 176.300 0.222 0.000 1.072 187 M CA 1.385 56.816 55.300 0.220 0.000 1.132 187 M CB -0.097 32.681 32.600 0.297 0.000 1.386 187 M HN 0.089 nan 8.290 nan 0.000 0.432 188 N N -0.230 118.629 118.700 0.264 0.000 2.433 188 N HA -0.067 4.665 4.740 -0.014 0.000 0.213 188 N C 1.490 177.130 175.510 0.216 0.000 1.032 188 N CA 1.512 54.711 53.050 0.248 0.000 1.047 188 N CB -0.366 38.295 38.487 0.290 0.000 1.293 188 N HN 0.252 nan 8.380 nan 0.000 0.524 189 Q N 0.407 120.335 119.800 0.213 0.000 2.079 189 Q HA 0.189 4.521 4.340 -0.014 0.000 0.200 189 Q C 1.291 177.411 176.000 0.200 0.000 0.974 189 Q CA 1.923 57.872 55.803 0.243 0.000 0.840 189 Q CB -0.311 28.557 28.738 0.216 0.000 0.898 189 Q HN 0.521 nan 8.270 nan 0.000 0.430 190 A N 0.121 122.964 122.820 0.039 0.000 2.415 190 A HA 0.130 4.442 4.320 -0.014 0.000 0.248 190 A C 1.724 179.419 177.584 0.186 0.000 1.299 190 A CA 0.408 52.431 52.037 -0.025 0.000 0.899 190 A CB -0.376 18.468 19.000 -0.260 0.000 0.997 190 A HN 0.335 nan 8.150 nan 0.000 0.506 191 S N -0.219 115.562 115.700 0.134 0.000 2.419 191 S HA -0.220 4.242 4.470 -0.014 0.000 0.233 191 S C 1.567 176.191 174.600 0.040 0.000 1.016 191 S CA 1.351 59.588 58.200 0.062 0.000 0.974 191 S CB -0.805 62.382 63.200 -0.021 0.000 0.786 191 S HN 0.703 nan 8.310 nan 0.000 0.492 192 H N -0.222 118.949 119.070 0.169 0.000 2.524 192 H HA 0.086 4.634 4.556 -0.013 0.000 0.282 192 H C 1.175 176.460 175.328 -0.072 0.000 1.016 192 H CA 1.237 57.298 56.048 0.022 0.000 1.270 192 H CB -0.214 29.528 29.762 -0.034 0.000 1.394 192 H HN 0.628 nan 8.280 nan 0.000 0.568 193 Y N -0.650 119.735 120.300 0.140 0.000 2.389 193 Y HA -0.058 4.483 4.550 -0.014 0.000 0.292 193 Y C 2.627 178.599 175.900 0.120 0.000 1.117 193 Y CA 0.110 58.270 58.100 0.101 0.000 1.195 193 Y CB -0.025 38.430 38.460 -0.008 0.000 1.076 193 Y HN -0.125 nan 8.280 nan 0.000 0.548 194 V N 0.521 120.593 119.914 0.263 0.000 2.380 194 V HA -0.339 3.772 4.120 -0.014 0.000 0.251 194 V C 1.890 178.079 176.094 0.157 0.000 1.063 194 V CA 2.333 64.742 62.300 0.182 0.000 1.055 194 V CB -0.589 31.310 31.823 0.126 0.000 0.657 194 V HN 0.389 nan 8.190 nan 0.000 0.455 195 D N 0.092 120.580 120.400 0.147 0.000 2.182 195 D HA -0.181 4.451 4.640 -0.014 0.000 0.201 195 D C 1.901 178.352 176.300 0.252 0.000 0.986 195 D CA 1.292 55.380 54.000 0.146 0.000 0.847 195 D CB -0.208 40.643 40.800 0.085 0.000 0.942 195 D HN 0.458 nan 8.370 nan 0.000 0.467 196 L N -0.234 121.153 121.223 0.273 0.000 2.275 196 L HA -0.099 4.232 4.340 -0.014 0.000 0.215 196 L C 2.409 179.463 176.870 0.307 0.000 1.119 196 L CA 0.276 55.328 54.840 0.352 0.000 0.790 196 L CB -0.376 41.838 42.059 0.259 0.000 0.919 196 L HN 0.182 nan 8.230 nan 0.000 0.443 197 L N -0.330 121.073 121.223 0.300 0.000 1.994 197 L HA -0.248 4.083 4.340 -0.014 0.000 0.208 197 L C 2.447 179.586 176.870 0.448 0.000 1.071 197 L CA 1.710 56.794 54.840 0.408 0.000 0.745 197 L CB -0.641 41.590 42.059 0.287 0.000 0.892 197 L HN 0.377 nan 8.230 nan 0.000 0.431 198 D N -0.827 119.761 120.400 0.314 0.000 2.162 198 D HA -0.205 4.427 4.640 -0.014 0.000 0.203 198 D C 2.063 178.534 176.300 0.285 0.000 0.967 198 D CA 0.732 54.904 54.000 0.287 0.000 0.840 198 D CB 0.084 41.000 40.800 0.193 0.000 0.972 198 D HN 0.366 nan 8.370 nan 0.000 0.482 199 W N 1.548 122.911 121.300 0.105 0.000 2.409 199 W HA -0.013 4.637 4.660 -0.015 0.000 0.299 199 W C 1.972 178.524 176.519 0.054 0.000 1.203 199 W CA 1.019 58.409 57.345 0.075 0.000 1.298 199 W CB -0.486 29.017 29.460 0.071 0.000 1.127 199 W HN -0.064 nan 8.180 nan 0.000 0.528 200 L N -0.204 120.969 121.223 -0.084 0.000 2.145 200 L HA -0.090 4.242 4.340 -0.014 0.000 0.201 200 L C 2.204 178.922 176.870 -0.253 0.000 1.075 200 L CA 0.530 55.162 54.840 -0.347 0.000 0.773 200 L CB -0.659 41.239 42.059 -0.268 0.000 0.936 200 L HN -0.106 nan 8.230 nan 0.000 0.451 201 I N -0.675 119.796 120.570 -0.164 0.000 3.035 201 I HA 0.231 4.393 4.170 -0.014 0.000 0.271 201 I C 1.155 177.119 176.117 -0.256 0.000 1.190 201 I CA 0.938 62.005 61.300 -0.388 0.000 1.472 201 I CB -1.098 36.376 38.000 -0.877 0.000 1.116 201 I HN 0.337 nan 8.210 nan 0.000 0.443 202 G N 1.088 109.928 108.800 0.067 0.000 2.343 202 G HA2 -0.058 3.894 3.960 -0.014 0.000 0.562 202 G HA3 -0.058 3.894 3.960 -0.014 0.000 0.562 202 G C -3.094 172.021 174.900 0.358 0.000 1.269 202 G CA -1.086 44.103 45.100 0.149 0.000 1.011 202 G HN -0.099 nan 8.290 nan 0.000 0.498 203 P HA 0.409 nan 4.420 nan 0.000 0.267 203 P C 0.105 177.506 177.300 0.168 0.000 1.205 203 P CA -0.253 62.951 63.100 0.174 0.000 0.765 203 P CB 1.127 32.893 31.700 0.111 0.000 0.828 204 V N 3.646 123.528 119.914 -0.054 0.000 2.509 204 V HA 0.085 4.197 4.120 -0.014 0.000 0.284 204 V C 1.626 177.607 176.094 -0.188 0.000 1.047 204 V CA 0.201 62.302 62.300 -0.332 0.000 0.952 204 V CB 1.207 32.742 31.823 -0.479 0.000 0.988 204 V HN 0.645 nan 8.190 nan 0.000 0.469 205 E N 2.624 122.715 120.200 -0.182 0.000 2.075 205 E HA 0.054 4.396 4.350 -0.014 0.000 0.190 205 E C 0.583 177.097 176.600 -0.144 0.000 0.969 205 E CA 0.904 57.239 56.400 -0.108 0.000 0.815 205 E CB 0.529 30.197 29.700 -0.053 0.000 0.776 205 E HN 0.864 nan 8.360 nan 0.000 0.457 206 S N -0.837 114.744 115.700 -0.197 0.000 2.587 206 S HA 0.518 4.980 4.470 -0.014 0.000 0.269 206 S C -0.784 173.675 174.600 -0.236 0.000 1.154 206 S CA -0.530 57.557 58.200 -0.188 0.000 0.824 206 S CB 1.652 64.774 63.200 -0.130 0.000 1.118 206 S HN 0.253 nan 8.310 nan 0.000 0.462 207 V N -1.323 118.459 119.914 -0.219 0.000 3.102 207 V HA 0.856 4.967 4.120 -0.014 0.000 0.312 207 V C -1.535 174.449 176.094 -0.184 0.000 1.135 207 V CA -0.847 61.319 62.300 -0.224 0.000 1.022 207 V CB 1.566 33.231 31.823 -0.264 0.000 1.056 207 V HN 1.049 nan 8.190 nan 0.000 0.436 208 Q N 1.329 121.026 119.800 -0.171 0.000 2.274 208 Q HA 0.830 5.162 4.340 -0.014 0.000 0.268 208 Q C -0.735 175.149 176.000 -0.192 0.000 1.015 208 Q CA -0.362 55.333 55.803 -0.180 0.000 0.775 208 Q CB 2.257 30.904 28.738 -0.151 0.000 1.256 208 Q HN 1.312 nan 8.270 nan 0.000 0.442 209 A N 2.307 124.986 122.820 -0.235 0.000 2.413 209 A HA 0.843 5.155 4.320 -0.014 0.000 0.307 209 A C -1.850 175.597 177.584 -0.228 0.000 1.087 209 A CA -0.470 51.474 52.037 -0.156 0.000 0.750 209 A CB 1.110 20.037 19.000 -0.123 0.000 1.296 209 A HN 0.630 nan 8.150 nan 0.000 0.423 210 Y N 0.219 120.575 120.300 0.094 0.000 2.425 210 Y HA 0.640 5.184 4.550 -0.010 0.000 0.344 210 Y C 0.741 176.747 175.900 0.177 0.000 0.969 210 Y CA -0.067 58.094 58.100 0.102 0.000 1.052 210 Y CB 2.734 41.243 38.460 0.082 0.000 1.215 210 Y HN 0.859 nan 8.280 nan 0.000 0.451 211 T N -0.360 114.387 114.554 0.322 0.000 2.883 211 T HA 0.994 5.336 4.350 -0.014 0.000 0.296 211 T C -0.913 173.906 174.700 0.197 0.000 1.117 211 T CA -0.823 61.450 62.100 0.288 0.000 1.006 211 T CB 2.114 71.180 68.868 0.330 0.000 1.191 211 T HN 0.987 nan 8.240 nan 0.000 0.508 212 A N 0.515 123.422 122.820 0.144 0.000 2.612 212 A HA 0.735 5.047 4.320 -0.014 0.000 0.293 212 A C -0.608 177.002 177.584 0.044 0.000 1.075 212 A CA -0.966 51.123 52.037 0.088 0.000 0.680 212 A CB 1.331 20.366 19.000 0.058 0.000 1.279 212 A HN 0.871 nan 8.150 nan 0.000 0.411 213 T N 2.469 117.031 114.554 0.013 0.000 2.947 213 T HA 0.404 4.746 4.350 -0.014 0.000 0.337 213 T C 0.828 175.509 174.700 -0.032 0.000 1.139 213 T CA -0.147 61.931 62.100 -0.038 0.000 0.992 213 T CB -0.087 68.739 68.868 -0.070 0.000 1.043 213 T HN 0.456 nan 8.240 nan 0.000 0.498 214 L N 0.979 122.184 121.223 -0.029 0.000 2.446 214 L HA 0.317 4.649 4.340 -0.014 0.000 0.219 214 L C 2.045 178.897 176.870 -0.029 0.000 1.116 214 L CA 0.355 55.181 54.840 -0.024 0.000 0.844 214 L CB -0.085 41.962 42.059 -0.020 0.000 0.970 214 L HN 0.705 nan 8.230 nan 0.000 0.457 215 A N -1.782 121.014 122.820 -0.040 0.000 1.827 215 A HA 0.233 4.545 4.320 -0.014 0.000 0.196 215 A C 0.722 178.274 177.584 -0.054 0.000 1.833 215 A CA -0.381 51.635 52.037 -0.034 0.000 1.363 215 A CB 0.479 19.471 19.000 -0.014 0.000 1.439 215 A HN -0.021 nan 8.150 nan 0.000 0.391 216 R N 1.633 122.075 120.500 -0.096 0.000 2.615 216 R HA 0.280 4.612 4.340 -0.014 0.000 0.270 216 R C -1.117 175.081 176.300 -0.170 0.000 1.081 216 R CA -0.425 55.584 56.100 -0.152 0.000 1.154 216 R CB 0.011 30.126 30.300 -0.308 0.000 1.063 216 R HN 0.277 nan 8.270 nan 0.000 0.519 217 N N 2.810 121.419 118.700 -0.153 0.000 3.034 217 N HA 0.219 4.951 4.740 -0.014 0.000 0.265 217 N C -0.097 175.305 175.510 -0.180 0.000 1.166 217 N CA 0.065 53.038 53.050 -0.128 0.000 1.081 217 N CB 0.046 38.490 38.487 -0.071 0.000 1.378 217 N HN 0.462 nan 8.380 nan 0.000 0.520 218 I N -2.780 117.649 120.570 -0.235 0.000 3.181 218 I HA 0.361 4.522 4.170 -0.014 0.000 0.311 218 I C 0.820 176.776 176.117 -0.267 0.000 1.287 218 I CA -0.937 60.190 61.300 -0.288 0.000 0.958 218 I CB 2.086 39.797 38.000 -0.481 0.000 1.294 218 I HN 0.025 nan 8.210 nan 0.000 0.467 219 E N 1.619 121.625 120.200 -0.322 0.000 2.415 219 E HA 0.129 4.471 4.350 -0.014 0.000 0.197 219 E C 0.491 176.695 176.600 -0.661 0.000 1.007 219 E CA 0.045 56.241 56.400 -0.340 0.000 0.890 219 E CB 0.518 30.070 29.700 -0.246 0.000 0.891 219 E HN 0.578 nan 8.360 nan 0.000 0.496 220 V N 0.714 120.085 119.914 -0.904 0.000 3.214 220 V HA 0.151 4.262 4.120 -0.014 0.000 0.306 220 V C 0.360 176.181 176.094 -0.455 0.000 1.078 220 V CA -1.065 60.551 62.300 -1.139 0.000 1.077 220 V CB 1.378 32.661 31.823 -0.900 0.000 1.121 220 V HN 0.265 nan 8.190 nan 0.000 0.468 221 E N 2.016 122.086 120.200 -0.216 0.000 2.384 221 E HA 0.025 4.366 4.350 -0.014 0.000 0.266 221 E C -0.245 176.335 176.600 -0.034 0.000 1.012 221 E CA 0.291 56.679 56.400 -0.020 0.000 0.901 221 E CB 1.246 31.035 29.700 0.148 0.000 0.967 221 E HN 0.931 nan 8.360 nan 0.000 0.435 222 D N 1.553 121.927 120.400 -0.043 0.000 2.360 222 D HA 0.075 4.707 4.640 -0.014 0.000 0.210 222 D C -0.406 175.889 176.300 -0.009 0.000 1.047 222 D CA -0.101 53.888 54.000 -0.018 0.000 0.854 222 D CB 0.396 41.170 40.800 -0.045 0.000 0.936 222 D HN 0.310 nan 8.370 nan 0.000 0.514 223 T N -1.044 113.506 114.554 -0.006 0.000 2.982 223 T HA 0.715 5.057 4.350 -0.014 0.000 0.321 223 T C -0.488 174.227 174.700 0.025 0.000 1.229 223 T CA -0.528 61.562 62.100 -0.016 0.000 1.044 223 T CB 2.065 70.934 68.868 0.001 0.000 1.184 223 T HN 0.257 nan 8.240 nan 0.000 0.477 224 G N 0.267 109.060 108.800 -0.012 0.000 2.601 224 G HA2 0.642 4.594 3.960 -0.014 0.000 0.291 224 G HA3 0.642 4.594 3.960 -0.014 0.000 0.291 224 G C -1.556 173.492 174.900 0.248 0.000 1.456 224 G CA -0.509 44.708 45.100 0.194 0.000 0.804 224 G HN 0.754 nan 8.290 nan 0.000 0.499 225 T N -1.144 113.671 114.554 0.434 0.000 2.933 225 T HA 0.631 4.972 4.350 -0.014 0.000 0.305 225 T C -1.680 173.233 174.700 0.355 0.000 1.092 225 T CA -0.443 61.892 62.100 0.390 0.000 1.008 225 T CB 1.757 70.783 68.868 0.265 0.000 1.102 225 T HN 1.393 nan 8.240 nan 0.000 0.469 226 V N 4.047 124.119 119.914 0.264 0.000 2.638 226 V HA 0.715 4.826 4.120 -0.014 0.000 0.306 226 V C -0.407 175.709 176.094 0.037 0.000 1.052 226 V CA -0.404 61.931 62.300 0.058 0.000 0.885 226 V CB 2.283 34.026 31.823 -0.134 0.000 0.999 226 V HN 1.003 nan 8.190 nan 0.000 0.424 227 S N 5.220 120.916 115.700 -0.007 0.000 2.513 227 S HA 0.687 5.149 4.470 -0.014 0.000 0.276 227 S C -0.464 174.075 174.600 -0.101 0.000 1.254 227 S CA -0.418 57.772 58.200 -0.016 0.000 1.053 227 S CB 1.365 64.558 63.200 -0.011 0.000 0.958 227 S HN 0.672 nan 8.310 nan 0.000 0.491 228 V N 3.713 123.554 119.914 -0.122 0.000 2.656 228 V HA 0.523 4.635 4.120 -0.014 0.000 0.307 228 V C -0.168 175.776 176.094 -0.251 0.000 1.051 228 V CA -0.859 61.249 62.300 -0.321 0.000 0.893 228 V CB 1.950 33.417 31.823 -0.593 0.000 0.999 228 V HN 0.772 nan 8.190 nan 0.000 0.426 229 K N 4.076 124.301 120.400 -0.293 0.000 2.358 229 K HA 0.371 4.682 4.320 -0.014 0.000 0.260 229 K C -1.188 175.309 176.600 -0.171 0.000 0.956 229 K CA -0.554 55.669 56.287 -0.106 0.000 0.834 229 K CB 1.241 33.712 32.500 -0.048 0.000 1.102 229 K HN 0.660 nan 8.250 nan 0.000 0.431 230 W N 4.008 125.299 121.300 -0.016 0.000 2.375 230 W HA 0.253 4.907 4.660 -0.009 0.000 0.336 230 W C 1.155 177.668 176.519 -0.010 0.000 1.160 230 W CA -0.531 56.803 57.345 -0.018 0.000 1.266 230 W CB 1.137 30.583 29.460 -0.024 0.000 1.195 230 W HN 0.677 nan 8.180 nan 0.000 0.599 231 R N 0.445 121.062 120.500 0.193 0.000 2.193 231 R HA -0.144 4.187 4.340 -0.014 0.000 0.229 231 R C 2.060 178.432 176.300 0.119 0.000 1.110 231 R CA 1.675 57.845 56.100 0.117 0.000 0.988 231 R CB -0.279 30.076 30.300 0.091 0.000 0.871 231 R HN 0.409 nan 8.270 nan 0.000 0.458 232 S N -0.866 114.925 115.700 0.151 0.000 2.515 232 S HA 0.039 4.501 4.470 -0.014 0.000 0.231 232 S C 1.528 176.188 174.600 0.101 0.000 0.987 232 S CA 0.725 58.981 58.200 0.094 0.000 0.936 232 S CB 0.382 63.608 63.200 0.044 0.000 0.766 232 S HN 0.529 nan 8.310 nan 0.000 0.528 233 G N 0.712 109.595 108.800 0.139 0.000 2.232 233 G HA2 -0.088 3.864 3.960 -0.014 0.000 0.226 233 G HA3 -0.088 3.864 3.960 -0.014 0.000 0.226 233 G C 0.332 175.334 174.900 0.169 0.000 0.996 233 G CA -0.115 45.063 45.100 0.130 0.000 0.626 233 G HN 1.330 nan 8.290 nan 0.000 0.509 234 A N 0.519 123.450 122.820 0.185 0.000 2.520 234 A HA 0.597 4.908 4.320 -0.014 0.000 0.235 234 A C 0.502 178.299 177.584 0.355 0.000 1.065 234 A CA 0.722 52.862 52.037 0.173 0.000 0.764 234 A CB 0.152 19.105 19.000 -0.079 0.000 1.002 234 A HN 1.033 nan 8.150 nan 0.000 0.502 235 L N 1.121 122.514 121.223 0.284 0.000 2.323 235 L HA 0.869 5.201 4.340 -0.014 0.000 0.265 235 L C 0.607 177.691 176.870 0.356 0.000 1.012 235 L CA -0.391 54.636 54.840 0.312 0.000 0.820 235 L CB 2.439 44.596 42.059 0.163 0.000 1.334 235 L HN 0.969 nan 8.230 nan 0.000 0.427 236 G N -0.236 108.771 108.800 0.344 0.000 2.495 236 G HA2 0.569 4.521 3.960 -0.014 0.000 0.294 236 G HA3 0.569 4.521 3.960 -0.014 0.000 0.294 236 G C -1.938 173.075 174.900 0.188 0.000 1.397 236 G CA -0.298 44.984 45.100 0.303 0.000 0.790 236 G HN 0.443 nan 8.290 nan 0.000 0.486 237 S N -0.770 115.029 115.700 0.165 0.000 2.564 237 S HA 0.750 5.211 4.470 -0.014 0.000 0.274 237 S C -0.801 173.883 174.600 0.141 0.000 1.124 237 S CA -0.546 57.731 58.200 0.129 0.000 0.869 237 S CB 1.790 65.061 63.200 0.118 0.000 1.105 237 S HN 0.782 nan 8.310 nan 0.000 0.472 238 M N 3.129 122.822 119.600 0.155 0.000 2.253 238 M HA 0.520 4.991 4.480 -0.014 0.000 0.314 238 M C -1.845 174.584 176.300 0.215 0.000 1.019 238 M CA -0.461 54.945 55.300 0.176 0.000 0.932 238 M CB 1.021 33.770 32.600 0.248 0.000 1.606 238 M HN 0.510 nan 8.290 nan 0.000 0.430 239 N N 3.970 122.727 118.700 0.094 0.000 2.314 239 N HA 0.633 5.365 4.740 -0.014 0.000 0.294 239 N C -1.666 173.825 175.510 -0.031 0.000 1.029 239 N CA -0.371 52.751 53.050 0.120 0.000 0.845 239 N CB 2.547 41.182 38.487 0.247 0.000 1.321 239 N HN 0.428 nan 8.380 nan 0.000 0.481 240 V N 0.526 120.366 119.914 -0.122 0.000 2.709 240 V HA 0.635 4.746 4.120 -0.014 0.000 0.308 240 V C -0.007 176.024 176.094 -0.106 0.000 1.062 240 V CA -0.572 61.567 62.300 -0.268 0.000 0.901 240 V CB 2.121 33.538 31.823 -0.677 0.000 1.003 240 V HN 0.707 nan 8.190 nan 0.000 0.425 241 T N 3.993 118.548 114.554 0.002 0.000 2.923 241 T HA 0.470 4.811 4.350 -0.014 0.000 0.311 241 T C -0.070 174.653 174.700 0.040 0.000 1.183 241 T CA -0.531 61.570 62.100 0.001 0.000 1.020 241 T CB 1.550 70.423 68.868 0.008 0.000 1.165 241 T HN 0.456 nan 8.240 nan 0.000 0.482 242 M N 4.067 123.697 119.600 0.050 0.000 2.453 242 M HA 0.344 4.816 4.480 -0.014 0.000 0.239 242 M C 0.503 176.857 176.300 0.090 0.000 1.151 242 M CA 0.383 55.743 55.300 0.100 0.000 0.989 242 M CB -0.583 32.092 32.600 0.126 0.000 1.548 242 M HN 0.525 nan 8.290 nan 0.000 0.479 243 L N -0.069 121.194 121.223 0.066 0.000 2.965 243 L HA 0.195 4.526 4.340 -0.014 0.000 0.254 243 L C 0.168 177.074 176.870 0.060 0.000 1.220 243 L CA -0.153 54.720 54.840 0.056 0.000 1.023 243 L CB -0.176 41.899 42.059 0.028 0.000 1.355 243 L HN 0.014 nan 8.230 nan 0.000 0.545 244 T N -0.244 114.353 114.554 0.072 0.000 2.901 244 T HA 0.056 4.398 4.350 -0.014 0.000 0.301 244 T C -0.548 174.200 174.700 0.080 0.000 1.012 244 T CA 0.178 62.319 62.100 0.069 0.000 1.135 244 T CB 0.679 69.608 68.868 0.102 0.000 0.936 244 T HN 0.043 nan 8.240 nan 0.000 0.539 245 Y N 6.374 126.670 120.300 -0.007 0.000 2.350 245 Y HA 0.412 4.953 4.550 -0.014 0.000 0.340 245 Y C -1.594 174.308 175.900 0.003 0.000 1.006 245 Y CA -2.095 56.002 58.100 -0.005 0.000 1.166 245 Y CB 1.237 39.687 38.460 -0.016 0.000 1.168 245 Y HN 0.443 nan 8.280 nan 0.000 0.502 246 P HA 0.187 nan 4.420 nan 0.000 0.291 246 P C -1.458 175.670 177.300 -0.285 0.000 1.341 246 P CA 0.086 62.759 63.100 -0.712 0.000 0.999 246 P CB 0.759 31.846 31.700 -1.020 0.000 1.501 247 K N -1.232 119.050 120.400 -0.197 0.000 2.507 247 K HA 0.375 4.687 4.320 -0.014 0.000 0.284 247 K C -0.926 175.643 176.600 -0.051 0.000 1.038 247 K CA -0.911 55.307 56.287 -0.114 0.000 0.903 247 K CB 0.006 32.432 32.500 -0.123 0.000 1.531 247 K HN -0.425 nan 8.250 nan 0.000 0.430 248 N N 0.705 119.366 118.700 -0.065 0.000 2.357 248 N HA -0.015 4.717 4.740 -0.014 0.000 0.257 248 N C 0.149 175.705 175.510 0.076 0.000 1.250 248 N CA 0.007 53.053 53.050 -0.007 0.000 0.862 248 N CB 0.645 38.974 38.487 -0.264 0.000 1.066 248 N HN 0.636 nan 8.380 nan 0.000 0.468 249 L N 1.866 123.218 121.223 0.215 0.000 2.526 249 L HA 0.386 4.718 4.340 -0.014 0.000 0.210 249 L C 0.127 177.131 176.870 0.224 0.000 1.048 249 L CA 1.034 55.989 54.840 0.192 0.000 0.852 249 L CB 0.202 42.383 42.059 0.203 0.000 1.128 249 L HN 0.668 nan 8.230 nan 0.000 0.482 250 E N -1.109 119.266 120.200 0.291 0.000 2.347 250 E HA 0.534 4.875 4.350 -0.014 0.000 0.285 250 E C -1.334 175.283 176.600 0.028 0.000 0.925 250 E CA -0.400 56.091 56.400 0.152 0.000 0.779 250 E CB 1.536 31.294 29.700 0.096 0.000 1.233 250 E HN 0.158 nan 8.360 nan 0.000 0.414 251 G N 2.142 110.986 108.800 0.074 0.000 2.866 251 G HA2 0.501 4.453 3.960 -0.014 0.000 0.291 251 G HA3 0.501 4.453 3.960 -0.014 0.000 0.291 251 G C -0.985 173.982 174.900 0.112 0.000 1.476 251 G CA -0.196 44.881 45.100 -0.038 0.000 1.048 251 G HN 0.434 nan 8.290 nan 0.000 0.542 252 S N 1.411 117.105 115.700 -0.010 0.000 2.595 252 S HA 0.834 5.296 4.470 -0.014 0.000 0.281 252 S C -1.002 173.647 174.600 0.081 0.000 1.117 252 S CA -0.887 57.351 58.200 0.063 0.000 0.873 252 S CB 2.333 65.537 63.200 0.007 0.000 1.108 252 S HN 0.893 nan 8.310 nan 0.000 0.477 253 I N 1.003 121.635 120.570 0.103 0.000 2.619 253 I HA 0.596 4.757 4.170 -0.014 0.000 0.292 253 I C -1.511 174.644 176.117 0.064 0.000 1.100 253 I CA -0.191 61.159 61.300 0.084 0.000 1.043 253 I CB 2.259 40.325 38.000 0.109 0.000 1.239 253 I HN 0.825 nan 8.210 nan 0.000 0.420 254 T N 7.842 122.413 114.554 0.029 0.000 2.824 254 T HA 0.617 4.959 4.350 -0.014 0.000 0.282 254 T C -0.544 174.129 174.700 -0.045 0.000 0.993 254 T CA -0.296 61.812 62.100 0.013 0.000 0.967 254 T CB 1.201 70.073 68.868 0.006 0.000 0.960 254 T HN 0.314 nan 8.240 nan 0.000 0.441 255 I N 3.954 124.477 120.570 -0.078 0.000 2.447 255 I HA 0.444 4.606 4.170 -0.014 0.000 0.287 255 I C -0.884 175.131 176.117 -0.170 0.000 1.023 255 I CA -0.809 60.344 61.300 -0.245 0.000 1.083 255 I CB 1.699 39.373 38.000 -0.543 0.000 1.245 255 I HN 0.322 nan 8.210 nan 0.000 0.434 256 L N 5.964 127.088 121.223 -0.165 0.000 2.325 256 L HA 0.799 5.131 4.340 -0.014 0.000 0.281 256 L C 0.286 177.102 176.870 -0.090 0.000 1.004 256 L CA -0.347 54.468 54.840 -0.042 0.000 0.823 256 L CB 1.725 43.797 42.059 0.022 0.000 1.236 256 L HN 0.728 nan 8.230 nan 0.000 0.415 257 G N 0.740 109.519 108.800 -0.035 0.000 3.105 257 G HA2 0.248 4.200 3.960 -0.014 0.000 0.277 257 G HA3 0.248 4.200 3.960 -0.014 0.000 0.277 257 G C 0.260 175.045 174.900 -0.192 0.000 1.375 257 G CA -0.276 44.648 45.100 -0.293 0.000 0.962 257 G HN 0.642 nan 8.290 nan 0.000 0.541 258 E N -0.334 119.624 120.200 -0.402 0.000 2.097 258 E HA -0.182 4.160 4.350 -0.014 0.000 0.196 258 E C 1.298 177.922 176.600 0.040 0.000 1.000 258 E CA 1.667 58.053 56.400 -0.023 0.000 0.804 258 E CB -0.054 29.606 29.700 -0.066 0.000 0.740 258 E HN 0.471 nan 8.360 nan 0.000 0.454 259 K N -1.154 119.247 120.400 0.002 0.000 2.826 259 K HA 0.390 4.702 4.320 -0.014 0.000 0.206 259 K C -0.283 176.288 176.600 -0.048 0.000 1.116 259 K CA -0.023 56.266 56.287 0.003 0.000 1.045 259 K CB 1.407 33.916 32.500 0.016 0.000 0.758 259 K HN 0.101 nan 8.250 nan 0.000 0.465 260 G N 0.009 108.739 108.800 -0.117 0.000 2.655 260 G HA2 0.403 4.355 3.960 -0.014 0.000 0.296 260 G HA3 0.403 4.355 3.960 -0.014 0.000 0.296 260 G C -1.659 173.063 174.900 -0.296 0.000 1.485 260 G CA -0.554 44.248 45.100 -0.498 0.000 0.869 260 G HN 0.010 nan 8.290 nan 0.000 0.540 261 S N -0.482 114.918 115.700 -0.499 0.000 2.677 261 S HA 0.735 5.197 4.470 -0.014 0.000 0.283 261 S C -0.673 173.834 174.600 -0.155 0.000 1.159 261 S CA -0.572 57.550 58.200 -0.130 0.000 1.001 261 S CB 1.916 65.120 63.200 0.008 0.000 1.032 261 S HN 0.781 nan 8.310 nan 0.000 0.487 262 V N 3.201 123.127 119.914 0.020 0.000 2.789 262 V HA 0.655 4.767 4.120 -0.014 0.000 0.311 262 V C -0.362 175.828 176.094 0.159 0.000 1.073 262 V CA -0.770 61.565 62.300 0.058 0.000 0.921 262 V CB 2.218 34.049 31.823 0.014 0.000 1.009 262 V HN 0.803 nan 8.190 nan 0.000 0.426 263 R N 2.668 123.310 120.500 0.236 0.000 2.532 263 R HA 0.763 5.094 4.340 -0.014 0.000 0.297 263 R C -2.149 174.286 176.300 0.226 0.000 0.984 263 R CA -0.374 55.837 56.100 0.186 0.000 0.884 263 R CB 2.143 32.523 30.300 0.133 0.000 1.182 263 R HN 0.523 nan 8.270 nan 0.000 0.442 264 V N 4.337 124.368 119.914 0.195 0.000 2.357 264 V HA 0.645 4.756 4.120 -0.014 0.000 0.284 264 V C 0.498 176.678 176.094 0.142 0.000 1.018 264 V CA -0.284 62.125 62.300 0.182 0.000 0.841 264 V CB 1.192 33.131 31.823 0.193 0.000 0.991 264 V HN 1.010 nan 8.190 nan 0.000 0.437 265 G N 2.431 111.306 108.800 0.125 0.000 3.259 265 G HA2 0.875 4.827 3.960 -0.014 0.000 0.178 265 G HA3 0.875 4.827 3.960 -0.014 0.000 0.178 265 G C 0.143 175.110 174.900 0.111 0.000 1.129 265 G CA -0.035 45.132 45.100 0.111 0.000 0.816 265 G HN 1.522 nan 8.290 nan 0.000 0.634 266 G N -2.124 106.737 108.800 0.101 0.000 2.627 266 G HA2 0.131 4.082 3.960 -0.014 0.000 0.214 266 G HA3 0.131 4.082 3.960 -0.014 0.000 0.214 266 G C 0.997 175.978 174.900 0.135 0.000 1.331 266 G CA 0.756 45.916 45.100 0.101 0.000 0.891 266 G HN 1.922 nan 8.290 nan 0.000 0.539 267 V N -3.280 116.715 119.914 0.135 0.000 3.041 267 V HA 0.548 4.660 4.120 -0.014 0.000 0.260 267 V C 1.588 177.883 176.094 0.335 0.000 1.105 267 V CA 2.166 64.580 62.300 0.191 0.000 1.125 267 V CB -0.027 31.842 31.823 0.076 0.000 0.730 267 V HN 2.562 nan 8.190 nan 0.000 0.479 268 A N 0.252 123.243 122.820 0.285 0.000 3.339 268 A HA 0.580 4.892 4.320 -0.014 0.000 0.219 268 A C 0.497 178.252 177.584 0.284 0.000 0.974 268 A CA 0.238 52.510 52.037 0.392 0.000 1.050 268 A CB 0.070 19.233 19.000 0.272 0.000 1.271 268 A HN 1.560 nan 8.150 nan 0.000 0.565 269 V N -0.660 119.426 119.914 0.286 0.000 5.257 269 V HA -0.323 3.789 4.120 -0.014 0.000 0.265 269 V C 0.644 176.797 176.094 0.097 0.000 0.646 269 V CA 1.836 64.247 62.300 0.185 0.000 0.650 269 V CB -2.760 29.157 31.823 0.156 0.000 0.424 269 V HN 1.103 nan 8.190 nan 0.000 0.862 270 N N -0.515 118.236 118.700 0.084 0.000 2.171 270 N HA 0.121 4.853 4.740 -0.014 0.000 0.212 270 N C 0.417 175.939 175.510 0.019 0.000 1.184 270 N CA 0.371 53.436 53.050 0.025 0.000 0.888 270 N CB 1.242 39.739 38.487 0.017 0.000 1.038 270 N HN 0.927 nan 8.380 nan 0.000 0.517 271 E N 1.404 121.633 120.200 0.049 0.000 2.220 271 E HA 0.307 4.648 4.350 -0.014 0.000 0.256 271 E C -0.899 175.742 176.600 0.068 0.000 0.881 271 E CA -0.555 55.871 56.400 0.044 0.000 0.766 271 E CB 1.615 31.346 29.700 0.051 0.000 1.187 271 E HN 0.118 nan 8.360 nan 0.000 0.419 272 I N 4.901 125.498 120.570 0.045 0.000 2.494 272 I HA -0.044 4.117 4.170 -0.014 0.000 0.289 272 I C 1.206 177.390 176.117 0.112 0.000 1.106 272 I CA 0.585 61.938 61.300 0.088 0.000 1.369 272 I CB 0.611 38.608 38.000 -0.006 0.000 1.410 272 I HN 0.611 nan 8.210 nan 0.000 0.523 273 Q N 3.573 123.473 119.800 0.166 0.000 2.392 273 Q HA 0.118 4.449 4.340 -0.014 0.000 0.219 273 Q C -0.145 175.996 176.000 0.235 0.000 0.895 273 Q CA 0.341 56.242 55.803 0.163 0.000 0.929 273 Q CB 0.690 29.514 28.738 0.144 0.000 1.077 273 Q HN 0.626 nan 8.270 nan 0.000 0.532 274 H N -0.949 118.218 119.070 0.162 0.000 3.042 274 H HA 0.228 4.776 4.556 -0.014 0.000 0.345 274 H C -2.205 173.259 175.328 0.226 0.000 1.052 274 H CA -0.638 55.494 56.048 0.141 0.000 1.311 274 H CB 1.098 30.900 29.762 0.067 0.000 1.810 274 H HN 0.118 nan 8.280 nan 0.000 0.505 275 W N 6.715 127.778 121.300 -0.396 0.000 2.183 275 W HA 0.238 4.890 4.660 -0.014 0.000 0.289 275 W C -1.637 174.684 176.519 -0.330 0.000 1.029 275 W CA -0.338 56.871 57.345 -0.227 0.000 1.264 275 W CB 1.101 30.545 29.460 -0.026 0.000 1.232 275 W HN 0.749 nan 8.180 nan 0.000 0.311 276 E N 4.038 123.831 120.200 -0.680 0.000 2.220 276 E HA 0.458 4.799 4.350 -0.014 0.000 0.256 276 E C -1.772 174.376 176.600 -0.753 0.000 0.881 276 E CA -0.307 55.791 56.400 -0.503 0.000 0.766 276 E CB 1.206 30.689 29.700 -0.363 0.000 1.187 276 E HN 0.076 nan 8.360 nan 0.000 0.419 277 F N 1.577 121.375 119.950 -0.254 0.000 2.561 277 F HA 0.220 4.739 4.527 -0.014 0.000 0.321 277 F C 1.608 177.324 175.800 -0.141 0.000 1.065 277 F CA -0.540 57.300 58.000 -0.267 0.000 0.934 277 F CB 2.075 40.868 39.000 -0.345 0.000 1.215 277 F HN 0.564 nan 8.300 nan 0.000 0.471 278 S N -0.343 115.402 115.700 0.075 0.000 2.402 278 S HA -0.037 4.425 4.470 -0.014 0.000 0.229 278 S C 0.044 174.670 174.600 0.044 0.000 1.021 278 S CA 0.647 58.869 58.200 0.037 0.000 0.974 278 S CB -0.629 62.585 63.200 0.023 0.000 0.800 278 S HN 0.673 nan 8.310 nan 0.000 0.484 279 E N 2.056 122.289 120.200 0.054 0.000 2.272 279 E HA 0.518 4.860 4.350 -0.014 0.000 0.269 279 E C -3.051 173.578 176.600 0.049 0.000 0.877 279 E CA -2.738 53.684 56.400 0.038 0.000 0.755 279 E CB 1.392 31.101 29.700 0.015 0.000 1.192 279 E HN 0.154 nan 8.360 nan 0.000 0.422 280 P HA 0.053 nan 4.420 nan 0.000 0.271 280 P C -0.680 176.667 177.300 0.079 0.000 1.233 280 P CA 0.057 63.204 63.100 0.079 0.000 0.789 280 P CB 0.898 32.631 31.700 0.056 0.000 0.951 281 H N -0.928 118.130 119.070 -0.020 0.000 3.012 281 H HA 0.338 4.886 4.556 -0.014 0.000 0.367 281 H C 0.690 176.008 175.328 -0.017 0.000 1.211 281 H CA -0.023 55.998 56.048 -0.045 0.000 1.139 281 H CB 2.432 32.130 29.762 -0.106 0.000 1.838 281 H HN 0.402 nan 8.280 nan 0.000 0.550 282 A N 4.234 126.922 122.820 -0.221 0.000 1.927 282 A HA -0.272 4.040 4.320 -0.014 0.000 0.220 282 A C 2.439 180.115 177.584 0.153 0.000 1.185 282 A CA 2.620 54.632 52.037 -0.041 0.000 0.639 282 A CB -0.968 17.948 19.000 -0.140 0.000 0.820 282 A HN 0.813 nan 8.150 nan 0.000 0.451 283 M N -1.324 118.549 119.600 0.454 0.000 2.446 283 M HA -0.122 4.350 4.480 -0.014 0.000 0.263 283 M C 0.592 176.937 176.300 0.076 0.000 1.066 283 M CA 2.157 57.577 55.300 0.200 0.000 1.087 283 M CB -0.731 31.919 32.600 0.084 0.000 1.406 283 M HN 0.146 nan 8.290 nan 0.000 0.459 284 D N 2.197 122.673 120.400 0.127 0.000 2.309 284 D HA -0.158 4.473 4.640 -0.014 0.000 0.212 284 D C 1.803 178.080 176.300 -0.038 0.000 0.968 284 D CA 1.603 55.638 54.000 0.058 0.000 0.882 284 D CB -0.293 40.615 40.800 0.181 0.000 0.918 284 D HN 0.792 nan 8.370 nan 0.000 0.503 285 E N 0.635 120.826 120.200 -0.015 0.000 2.481 285 E HA -0.049 4.293 4.350 -0.014 0.000 0.195 285 E C 0.849 177.415 176.600 -0.057 0.000 1.047 285 E CA 0.249 56.629 56.400 -0.033 0.000 0.867 285 E CB -0.229 29.464 29.700 -0.012 0.000 0.858 285 E HN 0.291 nan 8.360 nan 0.000 0.513 286 E N 0.480 120.633 120.200 -0.078 0.000 2.502 286 E HA 0.018 4.359 4.350 -0.014 0.000 0.194 286 E C 1.382 177.893 176.600 -0.148 0.000 1.062 286 E CA -0.067 56.281 56.400 -0.087 0.000 0.867 286 E CB 0.021 29.681 29.700 -0.066 0.000 0.888 286 E HN 0.187 nan 8.360 nan 0.000 0.510 287 I N 1.188 121.629 120.570 -0.215 0.000 2.439 287 I HA -0.219 3.943 4.170 -0.014 0.000 0.251 287 I C 1.620 177.615 176.117 -0.203 0.000 1.139 287 I CA 1.154 62.259 61.300 -0.325 0.000 1.438 287 I CB 0.198 37.900 38.000 -0.496 0.000 1.085 287 I HN -0.107 nan 8.210 nan 0.000 0.427 288 K N 0.455 120.780 120.400 -0.125 0.000 2.031 288 K HA -0.074 4.238 4.320 -0.014 0.000 0.205 288 K C 1.719 178.281 176.600 -0.062 0.000 1.049 288 K CA 1.356 57.597 56.287 -0.077 0.000 0.939 288 K CB -1.005 31.465 32.500 -0.050 0.000 0.717 288 K HN 0.246 nan 8.250 nan 0.000 0.438 289 D N 1.056 121.423 120.400 -0.055 0.000 2.117 289 D HA -0.126 4.505 4.640 -0.014 0.000 0.197 289 D C 1.844 178.124 176.300 -0.034 0.000 0.987 289 D CA 1.509 55.490 54.000 -0.031 0.000 0.829 289 D CB -0.244 40.547 40.800 -0.016 0.000 0.961 289 D HN 0.156 nan 8.370 nan 0.000 0.460 290 A N 1.378 124.159 122.820 -0.065 0.000 1.869 290 A HA -0.181 4.131 4.320 -0.014 0.000 0.218 290 A C 1.784 179.321 177.584 -0.079 0.000 1.203 290 A CA 1.473 53.466 52.037 -0.075 0.000 0.638 290 A CB -0.780 18.141 19.000 -0.133 0.000 0.831 290 A HN 0.245 nan 8.150 nan 0.000 0.450 299 F N 0.131 120.095 119.950 0.024 0.000 2.661 299 F HA 0.717 5.235 4.527 -0.014 0.000 0.347 299 F C 1.175 176.995 175.800 0.033 0.000 1.086 299 F CA 0.680 58.695 58.000 0.025 0.000 1.016 299 F CB 1.517 40.524 39.000 0.012 0.000 1.368 299 F HN 1.506 nan 8.300 nan 0.000 0.505 300 G N 0.378 109.335 108.800 0.261 0.000 2.528 300 G HA2 -0.329 3.623 3.960 -0.014 0.000 0.262 300 G HA3 -0.329 3.623 3.960 -0.014 0.000 0.262 300 G C 0.610 175.574 174.900 0.106 0.000 1.200 300 G CA 0.677 45.852 45.100 0.125 0.000 0.951 300 G HN 0.784 nan 8.290 nan 0.000 0.566 301 H N 2.199 121.297 119.070 0.047 0.000 2.387 301 H HA 0.027 4.574 4.556 -0.014 0.000 0.299 301 H C 0.217 175.676 175.328 0.218 0.000 1.099 301 H CA 2.480 58.573 56.048 0.074 0.000 1.315 301 H CB -1.084 28.625 29.762 -0.089 0.000 1.380 301 H HN 0.362 nan 8.280 nan 0.000 0.513 302 P HA -0.151 nan 4.420 nan 0.000 0.215 302 P C 1.629 179.136 177.300 0.346 0.000 1.153 302 P CA 1.110 64.357 63.100 0.245 0.000 0.853 302 P CB 0.079 31.811 31.700 0.055 0.000 0.788 303 L N -2.375 118.962 121.223 0.191 0.000 2.046 303 L HA -0.211 4.121 4.340 -0.014 0.000 0.208 303 L C 2.500 179.420 176.870 0.083 0.000 1.077 303 L CA 1.506 56.413 54.840 0.111 0.000 0.747 303 L CB -0.685 41.406 42.059 0.052 0.000 0.896 303 L HN -0.032 nan 8.230 nan 0.000 0.432 304 Y N -0.810 119.491 120.300 0.002 0.000 2.165 304 Y HA -0.375 4.167 4.550 -0.014 0.000 0.286 304 Y C 2.334 178.143 175.900 -0.152 0.000 1.155 304 Y CA 1.993 60.033 58.100 -0.099 0.000 1.164 304 Y CB -0.363 37.985 38.460 -0.186 0.000 0.978 304 Y HN 0.106 nan 8.280 nan 0.000 0.513 305 Y N 0.042 120.308 120.300 -0.057 0.000 2.274 305 Y HA -0.230 4.312 4.550 -0.014 0.000 0.290 305 Y C 2.320 177.964 175.900 -0.426 0.000 1.145 305 Y CA 1.793 59.761 58.100 -0.220 0.000 1.203 305 Y CB -0.486 37.910 38.460 -0.106 0.000 0.984 305 Y HN 0.288 nan 8.280 nan 0.000 0.533 306 D N -0.158 120.075 120.400 -0.279 0.000 2.117 306 D HA -0.230 4.402 4.640 -0.014 0.000 0.197 306 D C 2.046 178.196 176.300 -0.251 0.000 0.987 306 D CA 1.542 55.349 54.000 -0.321 0.000 0.829 306 D CB -0.454 40.267 40.800 -0.131 0.000 0.961 306 D HN 0.284 nan 8.370 nan 0.000 0.460 307 N N -0.157 118.376 118.700 -0.278 0.000 2.166 307 N HA -0.144 4.587 4.740 -0.014 0.000 0.186 307 N C 1.802 177.115 175.510 -0.329 0.000 1.019 307 N CA 1.275 54.159 53.050 -0.277 0.000 0.856 307 N CB 0.051 38.366 38.487 -0.288 0.000 0.993 307 N HN 0.139 nan 8.380 nan 0.000 0.426 308 V N 1.532 121.131 119.914 -0.525 0.000 2.358 308 V HA -0.178 3.934 4.120 -0.014 0.000 0.246 308 V C 2.454 178.340 176.094 -0.348 0.000 1.047 308 V CA 1.179 63.074 62.300 -0.674 0.000 1.035 308 V CB -0.362 30.895 31.823 -0.944 0.000 0.658 308 V HN 0.256 nan 8.190 nan 0.000 0.452 309 I N -0.237 120.210 120.570 -0.204 0.000 2.142 309 I HA -0.279 3.883 4.170 -0.014 0.000 0.240 309 I C 2.562 178.622 176.117 -0.095 0.000 1.078 309 I CA 1.760 63.009 61.300 -0.085 0.000 1.343 309 I CB -0.430 37.526 38.000 -0.073 0.000 1.046 309 I HN 0.238 nan 8.210 nan 0.000 0.405 310 K N 0.065 120.397 120.400 -0.114 0.000 2.113 310 K HA -0.177 4.135 4.320 -0.014 0.000 0.208 310 K C 2.082 178.641 176.600 -0.068 0.000 1.047 310 K CA 1.994 58.234 56.287 -0.078 0.000 0.928 310 K CB -0.424 32.031 32.500 -0.075 0.000 0.716 310 K HN 0.340 nan 8.250 nan 0.000 0.446 311 T N 1.207 115.708 114.554 -0.089 0.000 2.746 311 T HA -0.107 4.235 4.350 -0.014 0.000 0.267 311 T C 1.709 176.368 174.700 -0.070 0.000 1.039 311 T CA 1.161 63.217 62.100 -0.073 0.000 1.142 311 T CB -0.048 68.791 68.868 -0.047 0.000 0.866 311 T HN 0.093 nan 8.240 nan 0.000 0.444 312 M N 0.807 120.355 119.600 -0.085 0.000 2.374 312 M HA 0.084 4.556 4.480 -0.014 0.000 0.264 312 M C 1.820 178.102 176.300 -0.030 0.000 1.067 312 M CA 1.068 56.325 55.300 -0.073 0.000 1.103 312 M CB -0.826 31.713 32.600 -0.102 0.000 1.402 312 M HN 0.080 nan 8.290 nan 0.000 0.444 313 R N -0.359 120.125 120.500 -0.028 0.000 2.359 313 R HA 0.242 4.574 4.340 -0.014 0.000 0.231 313 R C 0.983 177.281 176.300 -0.004 0.000 0.913 313 R CA 0.619 56.712 56.100 -0.011 0.000 1.075 313 R CB 0.019 30.312 30.300 -0.012 0.000 1.087 313 R HN 0.541 nan 8.270 nan 0.000 0.515 314 G N 1.528 110.326 108.800 -0.002 0.000 2.162 314 G HA2 -0.313 3.638 3.960 -0.014 0.000 0.260 314 G HA3 -0.313 3.638 3.960 -0.014 0.000 0.260 314 G C 0.623 175.524 174.900 0.001 0.000 0.976 314 G CA 0.595 45.700 45.100 0.007 0.000 0.655 314 G HN 0.449 nan 8.290 nan 0.000 0.533 315 E N -0.273 119.922 120.200 -0.009 0.000 2.400 315 E HA 0.524 4.866 4.350 -0.014 0.000 0.195 315 E C 1.230 177.822 176.600 -0.012 0.000 1.012 315 E CA 0.715 57.109 56.400 -0.010 0.000 0.875 315 E CB 0.397 30.088 29.700 -0.016 0.000 0.859 315 E HN 0.948 nan 8.360 nan 0.000 0.498 316 A N 0.487 123.297 122.820 -0.017 0.000 2.515 316 A HA 0.552 4.863 4.320 -0.014 0.000 0.299 316 A C -0.634 176.942 177.584 -0.014 0.000 1.179 316 A CA -0.656 51.372 52.037 -0.015 0.000 0.656 316 A CB 1.149 20.133 19.000 -0.027 0.000 1.306 316 A HN 0.044 nan 8.150 nan 0.000 0.459 317 T N -1.184 113.365 114.554 -0.008 0.000 2.942 317 T HA 0.782 5.124 4.350 -0.014 0.000 0.289 317 T C -3.056 171.637 174.700 -0.013 0.000 1.044 317 T CA -2.112 59.984 62.100 -0.007 0.000 1.023 317 T CB 1.285 70.162 68.868 0.014 0.000 1.123 317 T HN 0.333 nan 8.240 nan 0.000 0.512 318 P HA 0.200 nan 4.420 nan 0.000 0.268 318 P C 0.684 177.996 177.300 0.019 0.000 1.204 318 P CA -0.128 62.980 63.100 0.012 0.000 0.768 318 P CB 0.514 32.146 31.700 -0.112 0.000 0.842 319 E N 0.676 120.884 120.200 0.013 0.000 2.152 319 E HA -0.041 4.300 4.350 -0.014 0.000 0.192 319 E C -0.089 176.542 176.600 0.052 0.000 0.983 319 E CA 1.224 57.639 56.400 0.025 0.000 0.818 319 E CB 0.073 29.772 29.700 -0.000 0.000 0.758 319 E HN 0.428 nan 8.360 nan 0.000 0.467 320 T N 2.593 117.205 114.554 0.097 0.000 3.103 320 T HA 0.098 4.440 4.350 -0.014 0.000 0.352 320 T C -0.877 173.897 174.700 0.123 0.000 1.048 320 T CA -0.780 61.384 62.100 0.106 0.000 1.175 320 T CB 0.942 69.886 68.868 0.127 0.000 1.029 320 T HN 0.115 nan 8.240 nan 0.000 0.498 321 D N 1.306 121.733 120.400 0.045 0.000 2.506 321 D HA 0.414 5.045 4.640 -0.014 0.000 0.272 321 D C 1.705 178.016 176.300 0.019 0.000 1.214 321 D CA -0.502 53.492 54.000 -0.011 0.000 1.067 321 D CB 0.074 40.830 40.800 -0.074 0.000 1.117 321 D HN 0.326 nan 8.370 nan 0.000 0.578 322 G N -0.702 108.097 108.800 -0.002 0.000 2.440 322 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.218 322 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.218 322 G C 1.583 176.490 174.900 0.012 0.000 1.154 322 G CA 0.521 45.628 45.100 0.011 0.000 0.767 322 G HN 0.443 nan 8.290 nan 0.000 0.552 323 R N -0.103 120.400 120.500 0.005 0.000 2.096 323 R HA -0.066 4.266 4.340 -0.014 0.000 0.235 323 R C 2.491 178.820 176.300 0.047 0.000 1.127 323 R CA 1.421 57.531 56.100 0.018 0.000 0.968 323 R CB -0.139 30.169 30.300 0.013 0.000 0.861 323 R HN 0.411 nan 8.270 nan 0.000 0.440 324 E N -0.285 119.944 120.200 0.049 0.000 2.072 324 E HA -0.101 4.241 4.350 -0.014 0.000 0.191 324 E C 1.817 178.459 176.600 0.069 0.000 0.985 324 E CA 1.596 58.035 56.400 0.065 0.000 0.801 324 E CB -0.422 29.312 29.700 0.058 0.000 0.750 324 E HN 0.349 nan 8.360 nan 0.000 0.452 325 G N 0.561 109.399 108.800 0.062 0.000 2.432 325 G HA2 -0.220 3.732 3.960 -0.014 0.000 0.219 325 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.219 325 G C 1.521 176.480 174.900 0.098 0.000 1.135 325 G CA 0.801 45.943 45.100 0.070 0.000 0.767 325 G HN 0.309 nan 8.290 nan 0.000 0.550 326 L N -0.225 121.061 121.223 0.106 0.000 2.201 326 L HA -0.041 4.291 4.340 -0.014 0.000 0.212 326 L C 2.888 179.896 176.870 0.231 0.000 1.105 326 L CA 0.939 55.893 54.840 0.190 0.000 0.775 326 L CB -0.217 41.925 42.059 0.139 0.000 0.913 326 L HN 0.229 nan 8.230 nan 0.000 0.440 327 K N 0.006 120.493 120.400 0.145 0.000 2.026 327 K HA -0.163 4.149 4.320 -0.014 0.000 0.208 327 K C 2.365 179.010 176.600 0.076 0.000 1.048 327 K CA 1.851 58.204 56.287 0.110 0.000 0.929 327 K CB -0.272 32.292 32.500 0.108 0.000 0.713 327 K HN 0.352 nan 8.250 nan 0.000 0.439 328 S N 1.219 116.966 115.700 0.079 0.000 2.414 328 S HA -0.079 4.383 4.470 -0.014 0.000 0.227 328 S C 2.052 176.667 174.600 0.024 0.000 1.022 328 S CA 0.518 58.745 58.200 0.044 0.000 0.958 328 S CB -0.309 62.922 63.200 0.053 0.000 0.797 328 S HN 0.187 nan 8.310 nan 0.000 0.493 329 L N 2.225 123.505 121.223 0.094 0.000 2.042 329 L HA 0.008 4.340 4.340 -0.014 0.000 0.210 329 L C 2.564 179.465 176.870 0.051 0.000 1.076 329 L CA 2.287 57.206 54.840 0.131 0.000 0.749 329 L CB -0.907 41.318 42.059 0.277 0.000 0.893 329 L HN 0.509 nan 8.230 nan 0.000 0.432 330 E N -0.700 119.506 120.200 0.010 0.000 2.110 330 E HA -0.223 4.118 4.350 -0.014 0.000 0.193 330 E C 2.242 178.604 176.600 -0.396 0.000 0.988 330 E CA 1.265 57.358 56.400 -0.512 0.000 0.804 330 E CB -0.159 29.256 29.700 -0.475 0.000 0.745 330 E HN 0.606 nan 8.360 nan 0.000 0.458 331 L N 0.487 121.565 121.223 -0.241 0.000 2.017 331 L HA -0.208 4.124 4.340 -0.014 0.000 0.208 331 L C 2.587 179.273 176.870 -0.308 0.000 1.073 331 L CA 0.881 55.567 54.840 -0.256 0.000 0.745 331 L CB -0.329 41.619 42.059 -0.185 0.000 0.894 331 L HN 0.249 nan 8.230 nan 0.000 0.432 332 L N -0.664 120.387 121.223 -0.286 0.000 2.042 332 L HA -0.258 4.074 4.340 -0.014 0.000 0.210 332 L C 2.489 179.073 176.870 -0.478 0.000 1.076 332 L CA 1.045 55.628 54.840 -0.429 0.000 0.749 332 L CB -0.418 41.438 42.059 -0.338 0.000 0.893 332 L HN 0.253 nan 8.230 nan 0.000 0.432 333 I N -0.085 120.298 120.570 -0.311 0.000 2.353 333 I HA -0.191 3.970 4.170 -0.014 0.000 0.248 333 I C 2.774 178.738 176.117 -0.254 0.000 1.119 333 I CA 1.401 62.566 61.300 -0.224 0.000 1.417 333 I CB -1.382 36.493 38.000 -0.209 0.000 1.078 333 I HN 0.174 nan 8.210 nan 0.000 0.421 334 A N 0.680 123.302 122.820 -0.330 0.000 1.930 334 A HA -0.171 4.140 4.320 -0.014 0.000 0.217 334 A C 2.378 179.821 177.584 -0.235 0.000 1.175 334 A CA 1.304 53.169 52.037 -0.287 0.000 0.627 334 A CB -0.438 18.376 19.000 -0.311 0.000 0.815 334 A HN 0.322 nan 8.150 nan 0.000 0.443 335 M N -1.713 117.717 119.600 -0.283 0.000 2.117 335 M HA -0.134 4.338 4.480 -0.014 0.000 0.262 335 M C 2.101 178.368 176.300 -0.055 0.000 1.065 335 M CA 1.417 56.553 55.300 -0.273 0.000 1.114 335 M CB -0.531 31.761 32.600 -0.513 0.000 1.361 335 M HN 0.480 nan 8.290 nan 0.000 0.408 336 Y N 0.775 120.966 120.300 -0.183 0.000 2.181 336 Y HA -0.114 4.426 4.550 -0.016 0.000 0.288 336 Y C 2.231 178.026 175.900 -0.176 0.000 1.146 336 Y CA 0.979 58.995 58.100 -0.141 0.000 1.164 336 Y CB -1.163 37.231 38.460 -0.111 0.000 0.982 336 Y HN 0.200 nan 8.280 nan 0.000 0.515 337 L N -1.238 119.972 121.223 -0.022 0.000 2.046 337 L HA -0.215 4.117 4.340 -0.014 0.000 0.208 337 L C 2.707 179.519 176.870 -0.098 0.000 1.077 337 L CA 1.651 56.437 54.840 -0.089 0.000 0.747 337 L CB -0.689 41.301 42.059 -0.116 0.000 0.896 337 L HN 0.128 nan 8.230 nan 0.000 0.432 338 S N -0.286 115.349 115.700 -0.109 0.000 2.368 338 S HA -0.166 4.296 4.470 -0.014 0.000 0.224 338 S C 2.133 176.660 174.600 -0.122 0.000 1.029 338 S CA 1.219 59.341 58.200 -0.129 0.000 0.988 338 S CB -0.100 63.004 63.200 -0.159 0.000 0.838 338 S HN 0.419 nan 8.310 nan 0.000 0.462 339 A N 1.683 124.456 122.820 -0.078 0.000 1.933 339 A HA -0.041 4.271 4.320 -0.014 0.000 0.218 339 A C 2.228 179.786 177.584 -0.044 0.000 1.175 339 A CA 1.533 53.545 52.037 -0.041 0.000 0.628 339 A CB -0.686 18.350 19.000 0.062 0.000 0.814 339 A HN 0.623 nan 8.150 nan 0.000 0.444 340 R N -0.562 119.891 120.500 -0.078 0.000 2.066 340 R HA -0.127 4.205 4.340 -0.014 0.000 0.232 340 R C 0.635 176.891 176.300 -0.073 0.000 1.131 340 R CA 1.785 57.826 56.100 -0.099 0.000 0.955 340 R CB -0.157 30.049 30.300 -0.158 0.000 0.851 340 R HN 0.371 nan 8.270 nan 0.000 0.432 341 D N -1.203 119.149 120.400 -0.080 0.000 2.360 341 D HA 0.125 4.757 4.640 -0.014 0.000 0.210 341 D C 0.503 176.764 176.300 -0.065 0.000 1.047 341 D CA 0.891 54.850 54.000 -0.068 0.000 0.854 341 D CB 0.747 41.504 40.800 -0.072 0.000 0.936 341 D HN 0.495 nan 8.370 nan 0.000 0.514 342 G N 2.222 110.971 108.800 -0.085 0.000 2.295 342 G HA2 -0.310 3.642 3.960 -0.014 0.000 0.287 342 G HA3 -0.310 3.642 3.960 -0.014 0.000 0.287 342 G C 0.156 174.989 174.900 -0.111 0.000 1.055 342 G CA 0.543 45.580 45.100 -0.106 0.000 0.922 342 G HN 0.503 nan 8.290 nan 0.000 0.503 343 R N -1.774 118.652 120.500 -0.123 0.000 2.774 343 R HA 0.728 5.059 4.340 -0.014 0.000 0.272 343 R C -0.005 176.221 176.300 -0.124 0.000 1.000 343 R CA -1.253 54.783 56.100 -0.106 0.000 0.906 343 R CB 1.383 31.634 30.300 -0.081 0.000 1.227 343 R HN 0.175 nan 8.270 nan 0.000 0.468 344 R N 1.633 122.068 120.500 -0.109 0.000 2.489 344 R HA 0.214 4.546 4.340 -0.014 0.000 0.287 344 R C -1.046 175.187 176.300 -0.112 0.000 1.053 344 R CA -0.123 55.909 56.100 -0.113 0.000 1.036 344 R CB 0.794 31.040 30.300 -0.090 0.000 0.966 344 R HN 0.444 nan 8.270 nan 0.000 0.432 345 V N 3.877 123.710 119.914 -0.134 0.000 2.487 345 V HA 0.282 4.394 4.120 -0.014 0.000 0.298 345 V C -0.475 175.530 176.094 -0.148 0.000 1.028 345 V CA -0.531 61.686 62.300 -0.139 0.000 0.860 345 V CB 2.014 33.739 31.823 -0.163 0.000 0.991 345 V HN 0.865 nan 8.190 nan 0.000 0.427 346 S N 5.138 120.764 115.700 -0.123 0.000 2.638 346 S HA 0.777 5.239 4.470 -0.014 0.000 0.298 346 S C -0.494 174.027 174.600 -0.133 0.000 1.111 346 S CA -0.595 57.536 58.200 -0.115 0.000 1.027 346 S CB 1.553 64.714 63.200 -0.066 0.000 1.064 346 S HN 0.489 nan 8.310 nan 0.000 0.525 347 L N 2.406 123.549 121.223 -0.133 0.000 2.322 347 L HA 0.575 4.906 4.340 -0.014 0.000 0.269 347 L C -2.032 174.771 176.870 -0.111 0.000 1.012 347 L CA -2.246 52.496 54.840 -0.164 0.000 0.815 347 L CB 1.139 43.092 42.059 -0.177 0.000 1.295 347 L HN 0.422 nan 8.230 nan 0.000 0.438 348 P HA 0.153 nan 4.420 nan 0.000 0.274 348 P C 0.614 177.723 177.300 -0.317 0.000 1.237 348 P CA -0.447 62.484 63.100 -0.281 0.000 0.793 348 P CB 1.155 32.636 31.700 -0.365 0.000 0.977 349 L N -0.404 120.628 121.223 -0.318 0.000 2.201 349 L HA -0.029 4.303 4.340 -0.014 0.000 0.212 349 L C 0.404 177.182 176.870 -0.153 0.000 1.105 349 L CA 1.387 56.050 54.840 -0.295 0.000 0.775 349 L CB -0.396 41.320 42.059 -0.572 0.000 0.913 349 L HN 0.328 nan 8.230 nan 0.000 0.440 350 D N -2.026 118.290 120.400 -0.140 0.000 2.505 350 D HA 0.437 5.068 4.640 -0.014 0.000 0.249 350 D C -0.971 175.166 176.300 -0.271 0.000 1.082 350 D CA -0.253 53.706 54.000 -0.068 0.000 0.839 350 D CB 1.818 42.684 40.800 0.111 0.000 1.317 350 D HN -0.222 nan 8.370 nan 0.000 0.497 351 Y N 0.000 120.329 120.300 0.048 0.000 2.660 351 Y HA 0.000 4.539 4.550 -0.018 0.000 0.201 351 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 351 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 351 Y HN 0.000 nan 8.280 nan 0.000 0.758