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 3dxf_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKLVVVFGGT GAQGGSVART LLEDGTFKVR VVTANPRKKA AKELRLQGAE DATA SEQUENCE VVQGDQDDQV IMELALNGAY ATFIVTNYWE XCSQEQEVKQ GKLLADLARR DATA SEQUENCE LGLHYVVYSG LENIKKLTAG RLAAAHFDGK GEVEEYFRDI GVPMTSVRLP DATA SEQUENCE CYFENLLSHF LPQKAPDGKS YLLSLPTGDV PMDGMSVSDL GPVVLSLLKM DATA SEQUENCE PEKYVGQNIG LSTCRHTAEE YAALLTKHTR KVVHDAKMTP EDYEKLGFPG DATA SEQUENCE ARDLANMFRF YALRPDRDIE LTLRLNPKAL TLDQWLEQHK GDF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.608 176.600 0.013 0.000 0.988 4 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 4 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 5 K N 1.687 122.099 120.400 0.019 0.000 2.270 5 K HA 0.319 4.857 4.320 0.364 0.000 0.276 5 K C -0.267 176.488 176.600 0.258 0.000 1.023 5 K CA -0.728 55.623 56.287 0.106 0.000 0.955 5 K CB 0.835 33.307 32.500 -0.047 0.000 0.975 5 K HN 0.254 nan 8.250 nan 0.000 0.471 6 L N 3.171 124.526 121.223 0.220 0.000 2.292 6 L HA 0.299 4.858 4.340 0.364 0.000 0.284 6 L C -1.128 175.833 176.870 0.152 0.000 1.065 6 L CA -0.401 54.543 54.840 0.173 0.000 0.806 6 L CB 1.341 43.471 42.059 0.119 0.000 1.175 6 L HN 0.315 nan 8.230 nan 0.000 0.431 7 V N 5.775 125.730 119.914 0.069 0.000 2.448 7 V HA 0.411 4.749 4.120 0.364 0.000 0.295 7 V C -0.432 175.666 176.094 0.005 0.000 1.025 7 V CA -0.729 61.559 62.300 -0.020 0.000 0.859 7 V CB 1.877 33.582 31.823 -0.197 0.000 0.988 7 V HN 0.504 nan 8.190 nan 0.000 0.431 8 V N 5.986 125.909 119.914 0.014 0.000 2.364 8 V HA 0.369 4.707 4.120 0.364 0.000 0.272 8 V C -0.068 176.015 176.094 -0.017 0.000 1.036 8 V CA -0.430 61.842 62.300 -0.048 0.000 0.880 8 V CB 1.604 33.380 31.823 -0.078 0.000 0.991 8 V HN 0.618 nan 8.190 nan 0.000 0.460 9 V N 6.156 126.036 119.914 -0.057 0.000 2.370 9 V HA 0.474 4.812 4.120 0.364 0.000 0.283 9 V C -0.200 175.882 176.094 -0.019 0.000 1.023 9 V CA -0.505 61.854 62.300 0.100 0.000 0.857 9 V CB 1.020 32.906 31.823 0.105 0.000 0.985 9 V HN 0.596 nan 8.190 nan 0.000 0.443 10 F N 1.797 121.840 119.950 0.154 0.000 2.370 10 F HA 0.628 5.370 4.527 0.358 0.000 0.319 10 F C 1.453 177.331 175.800 0.130 0.000 1.129 10 F CA 0.631 58.689 58.000 0.096 0.000 1.109 10 F CB 0.994 40.015 39.000 0.036 0.000 1.262 10 F HN 0.726 nan 8.300 nan 0.000 0.534 11 G N 0.849 109.823 108.800 0.289 0.000 2.273 11 G HA2 -0.233 3.945 3.960 0.364 0.000 0.280 11 G HA3 -0.233 3.945 3.960 0.364 0.000 0.280 11 G C 1.148 176.141 174.900 0.154 0.000 1.047 11 G CA 0.335 45.559 45.100 0.206 0.000 0.869 11 G HN 1.259 nan 8.290 nan 0.000 0.502 12 G N -1.208 107.658 108.800 0.110 0.000 2.501 12 G HA2 0.031 4.209 3.960 0.364 0.000 0.220 12 G HA3 0.031 4.209 3.960 0.364 0.000 0.220 12 G C 1.348 176.283 174.900 0.057 0.000 1.114 12 G CA 1.923 47.064 45.100 0.068 0.000 0.757 12 G HN 0.642 nan 8.290 nan 0.000 0.559 13 T N -0.157 114.438 114.554 0.067 0.000 3.069 13 T HA 0.356 4.925 4.350 0.364 0.000 0.252 13 T C 1.367 176.106 174.700 0.066 0.000 1.053 13 T CA 0.300 62.434 62.100 0.056 0.000 0.964 13 T CB 0.358 69.258 68.868 0.052 0.000 1.005 13 T HN 0.332 nan 8.240 nan 0.000 0.532 14 G N -0.142 108.710 108.800 0.086 0.000 2.547 14 G HA2 0.537 4.715 3.960 0.364 0.000 0.291 14 G HA3 0.537 4.715 3.960 0.364 0.000 0.291 14 G C 1.148 176.086 174.900 0.064 0.000 1.211 14 G CA 0.018 45.176 45.100 0.096 0.000 0.950 14 G HN 0.196 nan 8.290 nan 0.000 0.504 15 A N -0.924 121.925 122.820 0.049 0.000 1.968 15 A HA -0.002 4.536 4.320 0.364 0.000 0.217 15 A C 2.201 179.731 177.584 -0.090 0.000 1.169 15 A CA 1.628 53.636 52.037 -0.048 0.000 0.638 15 A CB -0.299 18.622 19.000 -0.132 0.000 0.812 15 A HN 0.682 nan 8.150 nan 0.000 0.446 16 Q N -0.834 118.962 119.800 -0.007 0.000 2.033 16 Q HA -0.019 4.539 4.340 0.364 0.000 0.196 16 Q C 2.295 178.334 176.000 0.065 0.000 0.970 16 Q CA 1.034 56.857 55.803 0.033 0.000 0.828 16 Q CB -0.404 28.465 28.738 0.219 0.000 0.895 16 Q HN 0.628 nan 8.270 nan 0.000 0.440 17 G N 0.626 109.551 108.800 0.208 0.000 2.418 17 G HA2 -0.229 3.949 3.960 0.364 0.000 0.217 17 G HA3 -0.229 3.949 3.960 0.364 0.000 0.217 17 G C 1.373 176.301 174.900 0.046 0.000 1.158 17 G CA 0.837 46.059 45.100 0.203 0.000 0.771 17 G HN 0.462 nan 8.290 nan 0.000 0.545 18 G N 0.452 109.270 108.800 0.029 0.000 2.446 18 G HA2 -0.253 3.925 3.960 0.364 0.000 0.217 18 G HA3 -0.253 3.925 3.960 0.364 0.000 0.217 18 G C 2.126 177.003 174.900 -0.039 0.000 1.168 18 G CA 1.749 46.848 45.100 -0.002 0.000 0.771 18 G HN 0.533 nan 8.290 nan 0.000 0.551 19 S N -0.430 115.224 115.700 -0.077 0.000 2.368 19 S HA -0.103 4.586 4.470 0.364 0.000 0.225 19 S C 2.521 177.039 174.600 -0.137 0.000 1.030 19 S CA 1.612 59.748 58.200 -0.105 0.000 0.999 19 S CB -0.324 62.790 63.200 -0.142 0.000 0.844 19 S HN 0.130 nan 8.310 nan 0.000 0.459 20 V N 2.385 122.165 119.914 -0.224 0.000 2.261 20 V HA -0.143 4.195 4.120 0.364 0.000 0.246 20 V C 2.959 178.973 176.094 -0.132 0.000 1.047 20 V CA 1.831 63.959 62.300 -0.286 0.000 1.015 20 V CB -1.546 29.905 31.823 -0.620 0.000 0.642 20 V HN 0.631 nan 8.190 nan 0.000 0.446 21 A N 0.077 122.851 122.820 -0.077 0.000 1.873 21 A HA -0.294 4.245 4.320 0.364 0.000 0.218 21 A C 2.373 179.949 177.584 -0.013 0.000 1.193 21 A CA 2.329 54.351 52.037 -0.023 0.000 0.629 21 A CB -0.603 18.395 19.000 -0.005 0.000 0.826 21 A HN 0.524 nan 8.150 nan 0.000 0.447 22 R N -1.219 119.269 120.500 -0.020 0.000 2.081 22 R HA -0.096 4.462 4.340 0.364 0.000 0.235 22 R C 2.377 178.675 176.300 -0.004 0.000 1.131 22 R CA 1.823 57.919 56.100 -0.008 0.000 0.960 22 R CB -0.867 29.427 30.300 -0.009 0.000 0.856 22 R HN 0.579 nan 8.270 nan 0.000 0.436 23 T N 1.691 116.234 114.554 -0.018 0.000 2.652 23 T HA -0.134 4.434 4.350 0.364 0.000 0.267 23 T C 1.741 176.454 174.700 0.023 0.000 1.039 23 T CA 1.148 63.244 62.100 -0.006 0.000 1.153 23 T CB -0.227 68.623 68.868 -0.029 0.000 0.863 23 T HN -0.004 nan 8.240 nan 0.000 0.428 24 L N 0.603 121.847 121.223 0.035 0.000 2.081 24 L HA -0.028 4.530 4.340 0.364 0.000 0.212 24 L C 2.330 179.251 176.870 0.084 0.000 1.080 24 L CA 1.374 56.273 54.840 0.097 0.000 0.754 24 L CB -1.106 41.015 42.059 0.103 0.000 0.893 24 L HN 0.280 nan 8.230 nan 0.000 0.433 25 L N -1.041 120.212 121.223 0.049 0.000 2.044 25 L HA -0.189 4.369 4.340 0.364 0.000 0.205 25 L C 2.538 179.424 176.870 0.026 0.000 1.075 25 L CA 1.383 56.245 54.840 0.037 0.000 0.747 25 L CB -0.467 41.606 42.059 0.024 0.000 0.903 25 L HN 0.379 nan 8.230 nan 0.000 0.435 26 E N 0.209 120.422 120.200 0.020 0.000 2.204 26 E HA -0.274 4.295 4.350 0.364 0.000 0.194 26 E C 1.622 178.228 176.600 0.011 0.000 0.989 26 E CA 1.551 57.959 56.400 0.013 0.000 0.824 26 E CB 0.105 29.811 29.700 0.011 0.000 0.756 26 E HN 0.504 nan 8.360 nan 0.000 0.477 27 D N -1.004 119.408 120.400 0.020 0.000 2.106 27 D HA -0.041 4.817 4.640 0.364 0.000 0.203 27 D C 1.403 177.698 176.300 -0.008 0.000 0.977 27 D CA 2.456 56.463 54.000 0.011 0.000 0.844 27 D CB -0.010 40.809 40.800 0.032 0.000 1.002 27 D HN 0.311 nan 8.370 nan 0.000 0.461 28 G N -1.318 107.484 108.800 0.004 0.000 2.179 28 G HA2 -0.295 3.883 3.960 0.364 0.000 0.220 28 G HA3 -0.295 3.883 3.960 0.364 0.000 0.220 28 G C 1.196 176.061 174.900 -0.057 0.000 0.990 28 G CA 1.114 46.208 45.100 -0.010 0.000 0.646 28 G HN 0.546 nan 8.290 nan 0.000 0.517 29 T N -1.915 112.559 114.554 -0.134 0.000 3.023 29 T HA 0.447 5.016 4.350 0.364 0.000 0.266 29 T C 0.881 175.324 174.700 -0.427 0.000 1.093 29 T CA 0.594 62.505 62.100 -0.314 0.000 1.129 29 T CB -0.036 68.552 68.868 -0.467 0.000 0.899 29 T HN 0.340 nan 8.240 nan 0.000 0.491 30 F N 1.263 121.208 119.950 -0.009 0.000 2.492 30 F HA 0.508 5.218 4.527 0.305 0.000 0.327 30 F C 0.622 176.426 175.800 0.007 0.000 1.079 30 F CA -1.540 56.461 58.000 0.002 0.000 0.967 30 F CB 1.553 40.577 39.000 0.040 0.000 1.169 30 F HN -0.335 nan 8.300 nan 0.000 0.472 31 K N 1.804 122.340 120.400 0.227 0.000 2.270 31 K HA 0.443 4.982 4.320 0.364 0.000 0.276 31 K C -0.969 175.707 176.600 0.128 0.000 1.023 31 K CA -0.410 55.956 56.287 0.133 0.000 0.955 31 K CB 1.529 34.087 32.500 0.096 0.000 0.975 31 K HN 0.303 nan 8.250 nan 0.000 0.471 32 V N 3.737 123.699 119.914 0.080 0.000 2.378 32 V HA 0.318 4.656 4.120 0.364 0.000 0.288 32 V C -0.065 176.042 176.094 0.021 0.000 1.016 32 V CA -0.850 61.481 62.300 0.052 0.000 0.840 32 V CB 1.272 33.123 31.823 0.047 0.000 0.994 32 V HN 0.670 nan 8.190 nan 0.000 0.431 33 R N 3.759 124.259 120.500 0.000 0.000 2.295 33 R HA 0.709 5.267 4.340 0.364 0.000 0.324 33 R C -1.514 174.743 176.300 -0.073 0.000 0.968 33 R CA -0.400 55.679 56.100 -0.034 0.000 0.837 33 R CB 1.767 32.040 30.300 -0.045 0.000 1.133 33 R HN 0.545 nan 8.270 nan 0.000 0.450 34 V N 5.575 125.449 119.914 -0.067 0.000 2.394 34 V HA 0.293 4.631 4.120 0.364 0.000 0.282 34 V C -0.241 175.780 176.094 -0.120 0.000 1.031 34 V CA -0.701 61.552 62.300 -0.079 0.000 0.881 34 V CB 1.736 33.542 31.823 -0.028 0.000 0.982 34 V HN 0.509 nan 8.190 nan 0.000 0.451 35 V N 4.918 124.708 119.914 -0.207 0.000 2.370 35 V HA 0.583 4.921 4.120 0.364 0.000 0.279 35 V C 0.209 176.275 176.094 -0.047 0.000 1.029 35 V CA -0.104 62.071 62.300 -0.208 0.000 0.870 35 V CB 1.705 33.202 31.823 -0.543 0.000 0.984 35 V HN 1.013 nan 8.190 nan 0.000 0.451 36 T N 2.827 117.382 114.554 0.001 0.000 2.900 36 T HA 0.517 5.085 4.350 0.364 0.000 0.295 36 T C 0.963 175.695 174.700 0.053 0.000 1.044 36 T CA 0.149 62.277 62.100 0.046 0.000 0.995 36 T CB 2.017 70.906 68.868 0.036 0.000 1.072 36 T HN 0.653 nan 8.240 nan 0.000 0.473 37 A N 1.805 124.666 122.820 0.069 0.000 2.015 37 A HA 0.040 4.578 4.320 0.364 0.000 0.219 37 A C 0.910 178.519 177.584 0.041 0.000 1.163 37 A CA 0.837 52.908 52.037 0.057 0.000 0.646 37 A CB -0.161 18.876 19.000 0.061 0.000 0.806 37 A HN 0.713 nan 8.150 nan 0.000 0.448 38 N N -0.069 118.655 118.700 0.040 0.000 2.841 38 N HA 0.213 5.171 4.740 0.364 0.000 0.257 38 N C -2.606 172.920 175.510 0.026 0.000 1.396 38 N CA -1.010 52.058 53.050 0.031 0.000 0.823 38 N CB 1.279 39.785 38.487 0.033 0.000 1.162 38 N HN 0.200 nan 8.380 nan 0.000 0.503 39 P HA 0.056 nan 4.420 nan 0.000 0.245 39 P C 0.631 177.939 177.300 0.013 0.000 1.212 39 P CA 0.493 63.602 63.100 0.015 0.000 0.774 39 P CB 0.431 32.137 31.700 0.010 0.000 0.999 40 R N -0.325 120.183 120.500 0.014 0.000 2.393 40 R HA 0.204 4.762 4.340 0.364 0.000 0.244 40 R C 0.645 176.953 176.300 0.013 0.000 0.920 40 R CA -0.204 55.904 56.100 0.012 0.000 1.076 40 R CB 0.293 30.600 30.300 0.011 0.000 1.119 40 R HN 0.235 nan 8.270 nan 0.000 0.524 41 K N 1.463 121.872 120.400 0.016 0.000 2.295 41 K HA 0.038 4.576 4.320 0.364 0.000 0.270 41 K C 0.941 177.550 176.600 0.015 0.000 1.011 41 K CA -0.013 56.284 56.287 0.017 0.000 0.953 41 K CB 1.030 33.543 32.500 0.022 0.000 0.956 41 K HN -0.115 nan 8.250 nan 0.000 0.477 42 K N 1.797 122.205 120.400 0.013 0.000 2.074 42 K HA -0.256 4.282 4.320 0.364 0.000 0.209 42 K C 1.848 178.456 176.600 0.013 0.000 1.048 42 K CA 1.801 58.095 56.287 0.012 0.000 0.926 42 K CB -0.080 32.426 32.500 0.011 0.000 0.713 42 K HN 0.718 nan 8.250 nan 0.000 0.444 43 A N 0.828 123.657 122.820 0.015 0.000 1.902 43 A HA -0.143 4.395 4.320 0.364 0.000 0.217 43 A C 2.290 179.883 177.584 0.015 0.000 1.181 43 A CA 1.977 54.023 52.037 0.016 0.000 0.623 43 A CB -0.765 18.247 19.000 0.021 0.000 0.818 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 A N -0.157 122.673 122.820 0.016 0.000 1.930 44 A HA -0.144 4.394 4.320 0.364 0.000 0.217 44 A C 2.101 179.691 177.584 0.010 0.000 1.175 44 A CA 1.724 53.769 52.037 0.014 0.000 0.627 44 A CB -0.401 18.608 19.000 0.015 0.000 0.815 44 A HN 0.565 nan 8.150 nan 0.000 0.443 45 K N -0.615 119.791 120.400 0.010 0.000 2.097 45 K HA -0.162 4.376 4.320 0.364 0.000 0.205 45 K C 2.049 178.653 176.600 0.008 0.000 1.050 45 K CA 1.378 57.670 56.287 0.008 0.000 0.938 45 K CB -0.108 32.397 32.500 0.008 0.000 0.718 45 K HN 0.455 nan 8.250 nan 0.000 0.442 46 E N 1.745 121.950 120.200 0.009 0.000 2.058 46 E HA -0.155 4.413 4.350 0.364 0.000 0.194 46 E C 1.827 178.431 176.600 0.008 0.000 0.997 46 E CA 1.266 57.671 56.400 0.008 0.000 0.801 46 E CB -0.276 29.430 29.700 0.009 0.000 0.746 46 E HN 0.212 nan 8.360 nan 0.000 0.450 47 L N -0.066 121.162 121.223 0.008 0.000 2.046 47 L HA -0.155 4.403 4.340 0.364 0.000 0.208 47 L C 2.754 179.628 176.870 0.007 0.000 1.077 47 L CA 1.102 55.947 54.840 0.007 0.000 0.747 47 L CB -0.505 41.558 42.059 0.007 0.000 0.896 47 L HN 0.108 nan 8.230 nan 0.000 0.432 48 R N 0.407 120.911 120.500 0.006 0.000 2.094 48 R HA -0.171 4.387 4.340 0.364 0.000 0.239 48 R C 2.256 178.560 176.300 0.006 0.000 1.137 48 R CA 1.564 57.667 56.100 0.005 0.000 0.943 48 R CB -0.879 29.424 30.300 0.005 0.000 0.850 48 R HN 0.376 nan 8.270 nan 0.000 0.433 49 L N 0.761 121.988 121.223 0.006 0.000 2.083 49 L HA -0.184 4.374 4.340 0.364 0.000 0.209 49 L C 2.424 179.298 176.870 0.006 0.000 1.083 49 L CA 1.280 56.124 54.840 0.006 0.000 0.752 49 L CB -0.328 41.735 42.059 0.006 0.000 0.899 49 L HN 0.238 nan 8.230 nan 0.000 0.433 50 Q N -0.508 119.296 119.800 0.007 0.000 2.436 50 Q HA -0.022 4.536 4.340 0.364 0.000 0.209 50 Q C 1.337 177.343 176.000 0.010 0.000 0.965 50 Q CA 0.774 56.582 55.803 0.008 0.000 0.910 50 Q CB 0.269 29.012 28.738 0.009 0.000 0.980 50 Q HN 0.658 nan 8.270 nan 0.000 0.491 51 G N -0.302 108.504 108.800 0.010 0.000 2.183 51 G HA2 -0.132 4.046 3.960 0.364 0.000 0.168 51 G HA3 -0.132 4.046 3.960 0.364 0.000 0.168 51 G C -0.036 174.872 174.900 0.014 0.000 1.008 51 G CA -0.219 44.888 45.100 0.012 0.000 0.677 51 G HN 0.428 nan 8.290 nan 0.000 0.498 52 A N 0.236 123.063 122.820 0.012 0.000 2.304 52 A HA 0.710 5.248 4.320 0.364 0.000 0.301 52 A C 0.347 177.934 177.584 0.005 0.000 1.132 52 A CA 0.158 52.201 52.037 0.011 0.000 0.819 52 A CB 0.686 19.690 19.000 0.008 0.000 1.094 52 A HN 0.541 nan 8.150 nan 0.000 0.492 53 E N 2.177 122.379 120.200 0.003 0.000 2.104 53 E HA 0.354 4.922 4.350 0.364 0.000 0.278 53 E C -1.127 175.464 176.600 -0.015 0.000 1.127 53 E CA -0.250 56.148 56.400 -0.003 0.000 0.897 53 E CB 0.402 30.100 29.700 -0.002 0.000 1.043 53 E HN 0.357 nan 8.360 nan 0.000 0.410 54 V N 6.251 126.158 119.914 -0.011 0.000 2.406 54 V HA 0.209 4.547 4.120 0.364 0.000 0.272 54 V C 0.153 176.237 176.094 -0.017 0.000 1.043 54 V CA -0.419 61.871 62.300 -0.016 0.000 0.915 54 V CB 1.012 32.831 31.823 -0.006 0.000 0.988 54 V HN 0.542 nan 8.190 nan 0.000 0.466 55 V N 2.627 122.523 119.914 -0.030 0.000 2.864 55 V HA 0.675 5.013 4.120 0.364 0.000 0.314 55 V C -0.394 175.689 176.094 -0.017 0.000 1.073 55 V CA -1.228 61.057 62.300 -0.024 0.000 0.956 55 V CB 1.764 33.566 31.823 -0.036 0.000 1.023 55 V HN 0.732 nan 8.190 nan 0.000 0.435 56 Q N 1.430 121.229 119.800 -0.002 0.000 2.364 56 Q HA 0.563 5.121 4.340 0.364 0.000 0.267 56 Q C 0.099 176.111 176.000 0.020 0.000 0.999 56 Q CA 1.215 57.025 55.803 0.012 0.000 0.886 56 Q CB 1.023 29.770 28.738 0.015 0.000 1.243 56 Q HN 1.433 nan 8.270 nan 0.000 0.415 57 G N 3.848 112.673 108.800 0.042 0.000 2.378 57 G HA2 0.281 4.459 3.960 0.364 0.000 0.291 57 G HA3 0.281 4.459 3.960 0.364 0.000 0.291 57 G C -1.700 173.258 174.900 0.097 0.000 1.421 57 G CA -0.718 44.431 45.100 0.081 0.000 1.154 57 G HN 0.725 nan 8.290 nan 0.000 0.590 58 D N 1.204 121.648 120.400 0.074 0.000 2.225 58 D HA 0.156 5.015 4.640 0.364 0.000 0.248 58 D C 0.599 176.935 176.300 0.060 0.000 1.096 58 D CA -0.598 53.438 54.000 0.060 0.000 0.863 58 D CB 2.476 43.297 40.800 0.036 0.000 1.156 58 D HN 0.336 nan 8.370 nan 0.000 0.450 59 Q N 0.333 120.160 119.800 0.046 0.000 2.322 59 Q HA -0.000 4.558 4.340 0.364 0.000 0.203 59 Q C -0.042 175.949 176.000 -0.014 0.000 0.923 59 Q CA 0.120 55.934 55.803 0.018 0.000 0.949 59 Q CB 0.413 29.150 28.738 -0.002 0.000 1.039 59 Q HN 0.410 nan 8.270 nan 0.000 0.496 60 D N 0.143 120.539 120.400 -0.006 0.000 2.354 60 D HA -0.011 4.848 4.640 0.364 0.000 0.209 60 D C -0.206 176.085 176.300 -0.015 0.000 1.015 60 D CA 0.596 54.584 54.000 -0.020 0.000 0.867 60 D CB 0.447 41.236 40.800 -0.017 0.000 0.933 60 D HN 0.055 nan 8.370 nan 0.000 0.520 61 D N 0.339 120.740 120.400 0.001 0.000 2.344 61 D HA 0.067 4.925 4.640 0.364 0.000 0.239 61 D C 1.092 177.400 176.300 0.012 0.000 1.064 61 D CA -0.301 53.703 54.000 0.006 0.000 0.829 61 D CB 1.896 42.705 40.800 0.015 0.000 1.129 61 D HN -0.154 nan 8.370 nan 0.000 0.506 62 Q N 3.101 122.903 119.800 0.003 0.000 2.062 62 Q HA -0.058 4.500 4.340 0.364 0.000 0.196 62 Q C 1.247 177.259 176.000 0.019 0.000 0.967 62 Q CA 1.304 57.111 55.803 0.005 0.000 0.832 62 Q CB -0.531 28.203 28.738 -0.008 0.000 0.899 62 Q HN 0.270 nan 8.270 nan 0.000 0.442 63 V N 1.134 121.057 119.914 0.015 0.000 2.317 63 V HA -0.284 4.055 4.120 0.364 0.000 0.251 63 V C 2.382 178.493 176.094 0.028 0.000 1.065 63 V CA 2.135 64.446 62.300 0.019 0.000 1.049 63 V CB -0.602 31.228 31.823 0.013 0.000 0.651 63 V HN 0.443 nan 8.190 nan 0.000 0.450 64 I N -1.372 119.218 120.570 0.032 0.000 2.500 64 I HA -0.151 4.237 4.170 0.364 0.000 0.252 64 I C 2.367 178.521 176.117 0.063 0.000 1.142 64 I CA 0.888 62.212 61.300 0.040 0.000 1.451 64 I CB -0.252 37.770 38.000 0.038 0.000 1.093 64 I HN 0.256 nan 8.210 nan 0.000 0.430 65 M N 0.120 119.769 119.600 0.082 0.000 2.288 65 M HA -0.132 4.566 4.480 0.364 0.000 0.266 65 M C 2.160 178.538 176.300 0.129 0.000 1.072 65 M CA 1.418 56.804 55.300 0.143 0.000 1.132 65 M CB -1.035 31.645 32.600 0.133 0.000 1.386 65 M HN 0.216 nan 8.290 nan 0.000 0.432 66 E N -0.001 120.246 120.200 0.078 0.000 2.106 66 E HA -0.189 4.379 4.350 0.364 0.000 0.192 66 E C 1.847 178.481 176.600 0.056 0.000 0.984 66 E CA 0.836 57.274 56.400 0.064 0.000 0.806 66 E CB 0.112 29.837 29.700 0.041 0.000 0.750 66 E HN 0.167 nan 8.360 nan 0.000 0.458 67 L N 0.716 121.966 121.223 0.045 0.000 2.079 67 L HA -0.147 4.411 4.340 0.364 0.000 0.210 67 L C 2.285 179.170 176.870 0.026 0.000 1.081 67 L CA 2.032 56.892 54.840 0.032 0.000 0.752 67 L CB -0.929 41.145 42.059 0.025 0.000 0.896 67 L HN 0.220 nan 8.230 nan 0.000 0.433 68 A N -2.089 120.748 122.820 0.029 0.000 1.970 68 A HA -0.045 4.493 4.320 0.364 0.000 0.216 68 A C 2.035 179.621 177.584 0.002 0.000 1.170 68 A CA 0.767 52.795 52.037 -0.015 0.000 0.645 68 A CB -0.367 18.591 19.000 -0.071 0.000 0.816 68 A HN 0.292 nan 8.150 nan 0.000 0.447 69 L N 0.164 121.430 121.223 0.071 0.000 2.418 69 L HA 0.132 4.690 4.340 0.364 0.000 0.218 69 L C 0.805 177.720 176.870 0.074 0.000 1.125 69 L CA 0.338 55.240 54.840 0.103 0.000 0.835 69 L CB -0.989 41.163 42.059 0.155 0.000 0.953 69 L HN 0.346 nan 8.230 nan 0.000 0.454 70 N N 0.702 119.436 118.700 0.057 0.000 2.411 70 N HA 0.047 5.005 4.740 0.364 0.000 0.265 70 N C 1.138 176.681 175.510 0.054 0.000 1.266 70 N CA 1.311 54.392 53.050 0.052 0.000 0.889 70 N CB 0.473 38.984 38.487 0.040 0.000 1.069 70 N HN 0.408 nan 8.380 nan 0.000 0.476 71 G N 1.656 110.495 108.800 0.065 0.000 2.157 71 G HA2 -0.212 3.966 3.960 0.364 0.000 0.239 71 G HA3 -0.212 3.966 3.960 0.364 0.000 0.239 71 G C 0.108 175.067 174.900 0.098 0.000 0.982 71 G CA 0.184 45.328 45.100 0.074 0.000 0.650 71 G HN 0.901 nan 8.290 nan 0.000 0.527 72 A N -0.380 122.500 122.820 0.101 0.000 2.366 72 A HA 0.662 5.200 4.320 0.364 0.000 0.272 72 A C 0.722 178.409 177.584 0.170 0.000 1.135 72 A CA 0.638 52.749 52.037 0.123 0.000 0.804 72 A CB 0.491 19.549 19.000 0.097 0.000 1.064 72 A HN 1.173 nan 8.150 nan 0.000 0.499 73 Y N 3.108 123.458 120.300 0.084 0.000 2.133 73 Y HA 0.218 4.867 4.550 0.165 0.000 0.287 73 Y C 0.948 176.932 175.900 0.140 0.000 1.134 73 Y CA 1.796 59.963 58.100 0.112 0.000 1.133 73 Y CB -0.014 38.517 38.460 0.118 0.000 0.987 73 Y HN 0.824 nan 8.280 nan 0.000 0.502 74 A N -1.145 121.705 122.820 0.051 0.000 2.532 74 A HA 0.650 5.188 4.320 0.364 0.000 0.290 74 A C -1.070 176.529 177.584 0.025 0.000 1.143 74 A CA -0.053 51.963 52.037 -0.035 0.000 0.728 74 A CB 1.350 20.332 19.000 -0.029 0.000 1.317 74 A HN 0.125 nan 8.150 nan 0.000 0.414 75 T N -0.464 114.106 114.554 0.027 0.000 2.916 75 T HA 0.560 5.128 4.350 0.364 0.000 0.305 75 T C -1.992 172.788 174.700 0.134 0.000 1.119 75 T CA -0.250 61.919 62.100 0.117 0.000 1.008 75 T CB 0.832 69.829 68.868 0.216 0.000 1.129 75 T HN 1.073 nan 8.240 nan 0.000 0.480 76 F N 5.942 125.936 119.950 0.073 0.000 2.361 76 F HA 0.717 5.457 4.527 0.355 0.000 0.364 76 F C -1.006 174.922 175.800 0.214 0.000 1.117 76 F CA -1.076 56.962 58.000 0.063 0.000 1.071 76 F CB 0.440 39.454 39.000 0.023 0.000 1.188 76 F HN 0.459 nan 8.300 nan 0.000 0.464 77 I N 7.643 127.948 120.570 -0.442 0.000 2.354 77 I HA 0.444 4.832 4.170 0.364 0.000 0.292 77 I C -0.591 175.249 176.117 -0.461 0.000 0.989 77 I CA -1.095 60.027 61.300 -0.297 0.000 1.188 77 I CB 1.651 39.539 38.000 -0.188 0.000 1.342 77 I HN 0.494 nan 8.210 nan 0.000 0.457 78 V N 2.371 122.125 119.914 -0.267 0.000 2.919 78 V HA 0.870 5.208 4.120 0.364 0.000 0.316 78 V C -0.175 175.918 176.094 -0.002 0.000 1.077 78 V CA -0.345 61.863 62.300 -0.154 0.000 0.977 78 V CB 1.842 33.632 31.823 -0.055 0.000 1.039 78 V HN 0.807 nan 8.190 nan 0.000 0.441 79 T N 0.317 114.905 114.554 0.056 0.000 2.900 79 T HA 0.581 5.149 4.350 0.364 0.000 0.295 79 T C -0.839 173.904 174.700 0.072 0.000 1.044 79 T CA -0.570 61.570 62.100 0.066 0.000 0.995 79 T CB 1.753 70.685 68.868 0.106 0.000 1.072 79 T HN 0.834 nan 8.240 nan 0.000 0.473 80 N N 0.381 119.126 118.700 0.076 0.000 2.407 80 N HA 0.302 5.261 4.740 0.364 0.000 0.277 80 N C -0.159 175.398 175.510 0.078 0.000 0.995 80 N CA -0.974 52.144 53.050 0.114 0.000 0.903 80 N CB 1.433 40.000 38.487 0.134 0.000 1.218 80 N HN 0.796 nan 8.380 nan 0.000 0.487 81 Y N 3.334 123.579 120.300 -0.091 0.000 2.184 81 Y HA -0.019 4.749 4.550 0.363 0.000 0.290 81 Y C 0.748 176.441 175.900 -0.345 0.000 1.129 81 Y CA 1.594 59.508 58.100 -0.310 0.000 1.144 81 Y CB -0.115 38.022 38.460 -0.539 0.000 0.995 81 Y HN 0.658 nan 8.280 nan 0.000 0.513 82 W N 1.492 122.762 121.300 -0.051 0.000 2.982 82 W HA 0.181 5.058 4.660 0.362 0.000 0.239 82 W C 0.566 177.027 176.519 -0.097 0.000 1.303 82 W CA 0.521 57.784 57.345 -0.136 0.000 1.448 82 W CB -0.424 29.019 29.460 -0.027 0.000 1.133 82 W HN 0.049 nan 8.180 nan 0.000 0.698 86 S N 0.508 115.883 115.700 -0.542 0.000 2.733 86 S HA 0.300 4.989 4.470 0.364 0.000 0.307 86 S C 0.741 175.350 174.600 0.014 0.000 1.127 86 S CA -0.159 57.944 58.200 -0.161 0.000 1.097 86 S CB 1.083 64.206 63.200 -0.129 0.000 1.003 86 S HN 0.617 nan 8.310 nan 0.000 0.477 87 Q N 3.244 123.145 119.800 0.169 0.000 2.030 87 Q HA -0.193 4.365 4.340 0.364 0.000 0.204 87 Q C 1.802 177.805 176.000 0.005 0.000 0.986 87 Q CA 2.341 58.207 55.803 0.105 0.000 0.843 87 Q CB -0.183 28.567 28.738 0.021 0.000 0.904 87 Q HN 0.965 nan 8.270 nan 0.000 0.420 88 E N -0.414 119.773 120.200 -0.022 0.000 2.160 88 E HA -0.273 4.295 4.350 0.364 0.000 0.195 88 E C 1.939 178.497 176.600 -0.069 0.000 0.991 88 E CA 1.313 57.681 56.400 -0.053 0.000 0.810 88 E CB -0.165 29.504 29.700 -0.053 0.000 0.742 88 E HN 0.276 nan 8.360 nan 0.000 0.466 89 Q N 1.080 120.843 119.800 -0.062 0.000 2.137 89 Q HA -0.103 4.455 4.340 0.364 0.000 0.198 89 Q C 1.953 177.909 176.000 -0.073 0.000 0.960 89 Q CA 1.639 57.397 55.803 -0.074 0.000 0.847 89 Q CB 0.059 28.751 28.738 -0.076 0.000 0.915 89 Q HN 0.497 nan 8.270 nan 0.000 0.448 90 E N -0.951 119.221 120.200 -0.047 0.000 2.118 90 E HA -0.171 4.397 4.350 0.364 0.000 0.195 90 E C 1.672 178.232 176.600 -0.066 0.000 0.992 90 E CA 1.348 57.729 56.400 -0.031 0.000 0.804 90 E CB 0.094 29.815 29.700 0.034 0.000 0.741 90 E HN 0.230 nan 8.360 nan 0.000 0.458 91 V N 1.282 121.145 119.914 -0.086 0.000 2.261 91 V HA -0.280 4.058 4.120 0.364 0.000 0.246 91 V C 2.491 178.454 176.094 -0.218 0.000 1.047 91 V CA 2.203 64.416 62.300 -0.144 0.000 1.015 91 V CB -0.625 31.116 31.823 -0.137 0.000 0.642 91 V HN 0.262 nan 8.190 nan 0.000 0.446 92 K N 0.424 120.711 120.400 -0.188 0.000 2.020 92 K HA -0.266 4.272 4.320 0.364 0.000 0.212 92 K C 2.157 178.636 176.600 -0.202 0.000 1.050 92 K CA 2.015 58.179 56.287 -0.204 0.000 0.929 92 K CB -0.489 31.924 32.500 -0.145 0.000 0.714 92 K HN 0.527 nan 8.250 nan 0.000 0.443 93 Q N -0.852 118.856 119.800 -0.153 0.000 2.096 93 Q HA -0.107 4.451 4.340 0.364 0.000 0.204 93 Q C 2.184 178.068 176.000 -0.193 0.000 0.982 93 Q CA 1.693 57.411 55.803 -0.141 0.000 0.850 93 Q CB -0.433 28.248 28.738 -0.095 0.000 0.901 93 Q HN 0.606 nan 8.270 nan 0.000 0.422 94 G N 0.838 109.512 108.800 -0.210 0.000 2.408 94 G HA2 -0.222 3.956 3.960 0.364 0.000 0.217 94 G HA3 -0.222 3.956 3.960 0.364 0.000 0.217 94 G C 1.222 175.875 174.900 -0.413 0.000 1.150 94 G CA 0.492 45.424 45.100 -0.280 0.000 0.776 94 G HN 0.191 nan 8.290 nan 0.000 0.542 95 K N -0.501 119.626 120.400 -0.456 0.000 2.148 95 K HA 0.047 4.585 4.320 0.364 0.000 0.204 95 K C 2.301 178.691 176.600 -0.351 0.000 1.050 95 K CA 0.590 56.506 56.287 -0.620 0.000 0.942 95 K CB -0.191 31.755 32.500 -0.923 0.000 0.724 95 K HN 0.267 nan 8.250 nan 0.000 0.446 96 L N 1.492 122.553 121.223 -0.271 0.000 2.017 96 L HA -0.134 4.424 4.340 0.364 0.000 0.208 96 L C 1.837 178.604 176.870 -0.171 0.000 1.073 96 L CA 1.566 56.300 54.840 -0.177 0.000 0.745 96 L CB -0.388 41.588 42.059 -0.137 0.000 0.894 96 L HN 0.105 nan 8.230 nan 0.000 0.432 97 L N -0.714 120.373 121.223 -0.227 0.000 2.056 97 L HA -0.159 4.399 4.340 0.364 0.000 0.207 97 L C 2.683 179.419 176.870 -0.223 0.000 1.078 97 L CA 1.088 55.798 54.840 -0.217 0.000 0.749 97 L CB -1.007 40.859 42.059 -0.320 0.000 0.901 97 L HN 0.382 nan 8.230 nan 0.000 0.433 98 A N 0.122 122.650 122.820 -0.486 0.000 1.865 98 A HA -0.256 4.283 4.320 0.364 0.000 0.217 98 A C 1.973 179.385 177.584 -0.286 0.000 1.191 98 A CA 2.111 53.699 52.037 -0.749 0.000 0.623 98 A CB -0.607 17.691 19.000 -1.170 0.000 0.826 98 A HN 0.363 nan 8.150 nan 0.000 0.444 99 D N -0.104 120.210 120.400 -0.144 0.000 2.123 99 D HA -0.120 4.738 4.640 0.364 0.000 0.196 99 D C 1.957 178.223 176.300 -0.056 0.000 0.992 99 D CA 1.112 55.072 54.000 -0.066 0.000 0.833 99 D CB -0.306 40.479 40.800 -0.025 0.000 0.954 99 D HN 0.454 nan 8.370 nan 0.000 0.455 100 L N 0.647 121.839 121.223 -0.052 0.000 2.093 100 L HA -0.114 4.444 4.340 0.364 0.000 0.208 100 L C 2.568 179.445 176.870 0.011 0.000 1.085 100 L CA 0.862 55.696 54.840 -0.011 0.000 0.755 100 L CB -0.321 41.742 42.059 0.007 0.000 0.904 100 L HN -0.037 nan 8.230 nan 0.000 0.435 101 A N 0.183 123.009 122.820 0.011 0.000 1.883 101 A HA -0.274 4.264 4.320 0.364 0.000 0.217 101 A C 2.420 180.019 177.584 0.024 0.000 1.186 101 A CA 2.003 54.069 52.037 0.049 0.000 0.624 101 A CB -0.584 18.486 19.000 0.117 0.000 0.822 101 A HN 0.365 nan 8.150 nan 0.000 0.444 102 R N -0.807 119.686 120.500 -0.012 0.000 2.062 102 R HA -0.115 4.443 4.340 0.364 0.000 0.231 102 R C 2.439 178.733 176.300 -0.010 0.000 1.136 102 R CA 1.611 57.697 56.100 -0.023 0.000 0.948 102 R CB -0.322 29.940 30.300 -0.063 0.000 0.845 102 R HN 0.477 nan 8.270 nan 0.000 0.430 103 R N 0.086 120.580 120.500 -0.011 0.000 2.117 103 R HA -0.116 4.442 4.340 0.364 0.000 0.243 103 R C 1.920 178.228 176.300 0.014 0.000 1.143 103 R CA 1.672 57.771 56.100 -0.001 0.000 0.968 103 R CB -0.137 30.162 30.300 -0.001 0.000 0.863 103 R HN 0.288 nan 8.270 nan 0.000 0.444 104 L N -1.097 120.140 121.223 0.024 0.000 2.607 104 L HA 0.263 4.821 4.340 0.364 0.000 0.228 104 L C 0.960 177.856 176.870 0.044 0.000 1.123 104 L CA 0.289 55.151 54.840 0.037 0.000 0.890 104 L CB 0.615 42.703 42.059 0.048 0.000 1.103 104 L HN 0.399 nan 8.230 nan 0.000 0.468 105 G N 1.160 109.982 108.800 0.036 0.000 2.295 105 G HA2 -0.274 3.904 3.960 0.364 0.000 0.287 105 G HA3 -0.274 3.904 3.960 0.364 0.000 0.287 105 G C -0.026 174.907 174.900 0.056 0.000 1.055 105 G CA -0.331 44.794 45.100 0.041 0.000 0.922 105 G HN 0.095 nan 8.290 nan 0.000 0.503 106 L N 0.082 121.335 121.223 0.050 0.000 2.525 106 L HA 0.133 4.691 4.340 0.364 0.000 0.278 106 L C 1.914 178.803 176.870 0.031 0.000 1.218 106 L CA 0.566 55.435 54.840 0.049 0.000 0.878 106 L CB 0.418 42.505 42.059 0.046 0.000 1.127 106 L HN 0.447 nan 8.230 nan 0.000 0.492 107 H N 3.150 122.150 119.070 -0.117 0.000 2.495 107 H HA -0.071 4.564 4.556 0.131 0.000 0.287 107 H C -0.772 174.524 175.328 -0.054 0.000 1.033 107 H CA 0.850 56.800 56.048 -0.163 0.000 1.307 107 H CB 0.512 30.013 29.762 -0.435 0.000 1.401 107 H HN 0.551 nan 8.280 nan 0.000 0.555 108 Y N -0.722 119.447 120.300 -0.218 0.000 2.457 108 Y HA 0.287 5.154 4.550 0.528 0.000 0.322 108 Y C -1.924 173.917 175.900 -0.099 0.000 1.218 108 Y CA -1.074 56.924 58.100 -0.171 0.000 1.116 108 Y CB 0.709 39.082 38.460 -0.144 0.000 1.335 108 Y HN -0.251 nan 8.280 nan 0.000 0.452 109 V N 5.862 125.434 119.914 -0.571 0.000 2.540 109 V HA 0.616 4.954 4.120 0.364 0.000 0.302 109 V C -0.921 174.703 176.094 -0.785 0.000 1.035 109 V CA -0.961 61.029 62.300 -0.518 0.000 0.873 109 V CB 1.767 33.374 31.823 -0.359 0.000 0.992 109 V HN 0.576 nan 8.190 nan 0.000 0.428 110 V N 5.108 124.735 119.914 -0.478 0.000 2.347 110 V HA 0.373 4.712 4.120 0.364 0.000 0.280 110 V C -0.861 175.089 176.094 -0.240 0.000 1.021 110 V CA -0.638 61.496 62.300 -0.277 0.000 0.847 110 V CB 1.194 33.030 31.823 0.021 0.000 0.990 110 V HN 0.758 nan 8.190 nan 0.000 0.444 111 Y N 3.652 123.676 120.300 -0.459 0.000 2.352 111 Y HA 0.469 5.234 4.550 0.359 0.000 0.339 111 Y C 0.654 176.347 175.900 -0.345 0.000 0.992 111 Y CA -0.854 56.934 58.100 -0.521 0.000 1.100 111 Y CB 2.043 40.093 38.460 -0.682 0.000 1.192 111 Y HN 0.550 nan 8.280 nan 0.000 0.458 112 S N 5.156 120.279 115.700 -0.961 0.000 3.530 112 S HA 0.474 5.162 4.470 0.364 0.000 0.279 112 S C 0.212 174.154 174.600 -1.097 0.000 1.280 112 S CA 0.065 57.826 58.200 -0.732 0.000 0.946 112 S CB -1.363 61.568 63.200 -0.448 0.000 1.501 112 S HN 1.021 nan 8.310 nan 0.000 0.498 113 G N 2.779 111.063 108.800 -0.859 0.000 2.613 113 G HA2 0.734 4.912 3.960 0.364 0.000 0.303 113 G HA3 0.734 4.912 3.960 0.364 0.000 0.303 113 G C -1.315 173.375 174.900 -0.350 0.000 1.312 113 G CA -0.463 44.268 45.100 -0.616 0.000 1.036 113 G HN 0.548 nan 8.290 nan 0.000 0.513 114 L N -1.532 119.535 121.223 -0.261 0.000 2.479 114 L HA 0.466 5.024 4.340 0.364 0.000 0.255 114 L C -0.478 176.316 176.870 -0.127 0.000 1.026 114 L CA -1.005 53.643 54.840 -0.321 0.000 0.842 114 L CB 1.997 43.600 42.059 -0.759 0.000 1.444 114 L HN 0.575 nan 8.230 nan 0.000 0.409 115 E N 0.837 121.039 120.200 0.004 0.000 2.415 115 E HA 0.082 4.651 4.350 0.364 0.000 0.262 115 E C -0.025 176.532 176.600 -0.072 0.000 1.038 115 E CA 0.212 56.621 56.400 0.016 0.000 0.921 115 E CB 0.165 29.879 29.700 0.024 0.000 0.950 115 E HN 0.307 nan 8.360 nan 0.000 0.438 116 N N 3.332 121.992 118.700 -0.067 0.000 2.498 116 N HA -0.001 4.957 4.740 0.364 0.000 0.277 116 N C 0.368 175.771 175.510 -0.178 0.000 1.208 116 N CA 0.262 53.254 53.050 -0.097 0.000 1.029 116 N CB -0.095 38.366 38.487 -0.043 0.000 1.403 116 N HN 0.533 nan 8.380 nan 0.000 0.500 117 I N 1.786 122.152 120.570 -0.340 0.000 2.163 117 I HA -0.302 4.087 4.170 0.364 0.000 0.243 117 I C 2.330 178.307 176.117 -0.232 0.000 1.085 117 I CA 1.071 62.068 61.300 -0.506 0.000 1.347 117 I CB -0.062 37.500 38.000 -0.730 0.000 1.044 117 I HN 0.488 nan 8.210 nan 0.000 0.408 118 K N 1.467 121.763 120.400 -0.174 0.000 2.063 118 K HA -0.264 4.274 4.320 0.364 0.000 0.208 118 K C 2.264 178.828 176.600 -0.061 0.000 1.048 118 K CA 1.682 57.908 56.287 -0.101 0.000 0.928 118 K CB -0.059 32.387 32.500 -0.090 0.000 0.713 118 K HN 0.169 nan 8.250 nan 0.000 0.442 119 K N 0.316 120.682 120.400 -0.056 0.000 2.001 119 K HA -0.143 4.395 4.320 0.364 0.000 0.208 119 K C 2.111 178.709 176.600 -0.003 0.000 1.048 119 K CA 1.056 57.328 56.287 -0.025 0.000 0.932 119 K CB -0.102 32.387 32.500 -0.018 0.000 0.715 119 K HN 0.057 nan 8.250 nan 0.000 0.437 120 L N 1.171 122.396 121.223 0.003 0.000 2.131 120 L HA -0.109 4.449 4.340 0.364 0.000 0.210 120 L C 2.261 179.174 176.870 0.072 0.000 1.092 120 L CA 1.779 56.654 54.840 0.057 0.000 0.759 120 L CB -0.764 41.366 42.059 0.118 0.000 0.903 120 L HN 0.265 nan 8.230 nan 0.000 0.435 121 T N -1.162 113.422 114.554 0.050 0.000 3.163 121 T HA 0.330 4.898 4.350 0.364 0.000 0.252 121 T C 0.979 175.693 174.700 0.024 0.000 1.056 121 T CA 0.432 62.565 62.100 0.055 0.000 0.947 121 T CB -0.458 68.445 68.868 0.059 0.000 1.016 121 T HN 0.437 nan 8.240 nan 0.000 0.554 122 A N -0.117 122.711 122.820 0.014 0.000 2.745 122 A HA 0.031 4.569 4.320 0.364 0.000 0.296 122 A C 1.686 179.268 177.584 -0.003 0.000 1.500 122 A CA 1.090 53.130 52.037 0.005 0.000 0.766 122 A CB -2.290 16.716 19.000 0.010 0.000 1.030 122 A HN 1.781 nan 8.150 nan 0.000 0.489 123 G N -1.985 106.807 108.800 -0.013 0.000 2.179 123 G HA2 -0.357 3.821 3.960 0.364 0.000 0.260 123 G HA3 -0.357 3.821 3.960 0.364 0.000 0.260 123 G C 0.750 175.639 174.900 -0.018 0.000 0.977 123 G CA 1.170 46.258 45.100 -0.021 0.000 0.641 123 G HN 1.056 nan 8.290 nan 0.000 0.533 124 R N -0.865 119.630 120.500 -0.009 0.000 2.200 124 R HA 0.432 4.990 4.340 0.364 0.000 0.208 124 R C 0.827 177.123 176.300 -0.007 0.000 1.033 124 R CA 0.626 56.724 56.100 -0.002 0.000 1.000 124 R CB 0.184 30.489 30.300 0.009 0.000 0.906 124 R HN 0.430 nan 8.270 nan 0.000 0.462 125 L N -0.425 120.786 121.223 -0.020 0.000 2.409 125 L HA 0.673 5.231 4.340 0.364 0.000 0.262 125 L C -1.205 175.607 176.870 -0.096 0.000 0.992 125 L CA -1.043 53.770 54.840 -0.045 0.000 0.817 125 L CB 2.324 44.370 42.059 -0.022 0.000 1.350 125 L HN -0.100 nan 8.230 nan 0.000 0.411 126 A N 2.103 124.852 122.820 -0.118 0.000 2.488 126 A HA 0.927 5.465 4.320 0.364 0.000 0.298 126 A C -1.371 176.109 177.584 -0.174 0.000 1.044 126 A CA -0.362 51.584 52.037 -0.151 0.000 0.693 126 A CB 1.981 20.920 19.000 -0.102 0.000 1.272 126 A HN 0.766 nan 8.150 nan 0.000 0.402 127 A N 1.081 123.762 122.820 -0.231 0.000 2.446 127 A HA 0.692 5.230 4.320 0.364 0.000 0.282 127 A C 0.801 178.264 177.584 -0.202 0.000 1.102 127 A CA 0.233 52.148 52.037 -0.202 0.000 0.737 127 A CB 0.681 19.467 19.000 -0.357 0.000 1.212 127 A HN 2.312 nan 8.150 nan 0.000 0.434 128 A N 1.901 124.602 122.820 -0.198 0.000 1.927 128 A HA -0.218 4.320 4.320 0.364 0.000 0.220 128 A C 1.796 178.983 177.584 -0.661 0.000 1.185 128 A CA 2.213 54.023 52.037 -0.378 0.000 0.639 128 A CB -0.943 17.830 19.000 -0.379 0.000 0.820 128 A HN 1.270 nan 8.150 nan 0.000 0.451 129 H N -3.276 115.243 119.070 -0.918 0.000 2.546 129 H HA 0.078 4.852 4.556 0.364 0.000 0.277 129 H C 1.441 176.603 175.328 -0.277 0.000 1.004 129 H CA 1.080 56.649 56.048 -0.798 0.000 1.231 129 H CB -0.491 28.956 29.762 -0.524 0.000 1.382 129 H HN 0.478 nan 8.280 nan 0.000 0.580 130 F N 1.657 121.186 119.950 -0.702 0.000 2.315 130 F HA 0.079 4.825 4.527 0.365 0.000 0.284 130 F C 2.047 177.635 175.800 -0.352 0.000 1.049 130 F CA 0.417 58.100 58.000 -0.528 0.000 1.323 130 F CB 0.003 38.624 39.000 -0.632 0.000 1.113 130 F HN -0.001 nan 8.300 nan 0.000 0.544 131 D N 0.146 120.469 120.400 -0.129 0.000 2.133 131 D HA -0.163 4.695 4.640 0.364 0.000 0.195 131 D C 2.439 178.678 176.300 -0.101 0.000 0.997 131 D CA 1.545 55.470 54.000 -0.126 0.000 0.840 131 D CB -0.977 39.740 40.800 -0.138 0.000 0.947 131 D HN 0.369 nan 8.370 nan 0.000 0.452 132 G N 1.258 109.987 108.800 -0.120 0.000 2.491 132 G HA2 -0.309 3.869 3.960 0.364 0.000 0.218 132 G HA3 -0.309 3.869 3.960 0.364 0.000 0.218 132 G C 1.602 176.485 174.900 -0.028 0.000 1.180 132 G CA 0.941 45.996 45.100 -0.074 0.000 0.774 132 G HN 0.283 nan 8.290 nan 0.000 0.562 133 K N 0.249 120.632 120.400 -0.030 0.000 2.057 133 K HA -0.053 4.485 4.320 0.364 0.000 0.207 133 K C 2.778 179.442 176.600 0.108 0.000 1.049 133 K CA 0.960 57.289 56.287 0.071 0.000 0.931 133 K CB -0.492 31.956 32.500 -0.086 0.000 0.714 133 K HN 0.287 nan 8.250 nan 0.000 0.440 134 G N 1.607 110.411 108.800 0.007 0.000 2.422 134 G HA2 -0.261 3.917 3.960 0.364 0.000 0.218 134 G HA3 -0.261 3.917 3.960 0.364 0.000 0.218 134 G C 1.213 176.137 174.900 0.040 0.000 1.146 134 G CA 0.658 45.770 45.100 0.020 0.000 0.769 134 G HN 0.346 nan 8.290 nan 0.000 0.547 135 E N -0.212 119.997 120.200 0.015 0.000 2.152 135 E HA -0.036 4.532 4.350 0.364 0.000 0.192 135 E C 2.662 179.284 176.600 0.036 0.000 0.983 135 E CA 0.595 57.001 56.400 0.011 0.000 0.818 135 E CB 0.048 29.730 29.700 -0.031 0.000 0.758 135 E HN 0.355 nan 8.360 nan 0.000 0.467 136 V N 1.353 121.293 119.914 0.044 0.000 2.407 136 V HA -0.196 4.142 4.120 0.364 0.000 0.245 136 V C 2.015 178.215 176.094 0.177 0.000 1.041 136 V CA 1.505 63.819 62.300 0.025 0.000 1.040 136 V CB -0.404 31.366 31.823 -0.087 0.000 0.671 136 V HN 0.197 nan 8.190 nan 0.000 0.455 137 E N 0.295 120.631 120.200 0.227 0.000 2.070 137 E HA -0.302 4.267 4.350 0.364 0.000 0.197 137 E C 2.234 178.944 176.600 0.184 0.000 1.004 137 E CA 1.881 58.423 56.400 0.236 0.000 0.805 137 E CB -0.165 29.645 29.700 0.183 0.000 0.744 137 E HN 0.687 nan 8.360 nan 0.000 0.451 138 E N -0.141 120.140 120.200 0.134 0.000 2.077 138 E HA -0.220 4.348 4.350 0.364 0.000 0.193 138 E C 1.893 178.553 176.600 0.100 0.000 0.989 138 E CA 1.136 57.594 56.400 0.096 0.000 0.800 138 E CB -0.211 29.532 29.700 0.071 0.000 0.746 138 E HN 0.292 nan 8.360 nan 0.000 0.452 139 Y N 0.150 120.437 120.300 -0.021 0.000 2.181 139 Y HA -0.239 4.529 4.550 0.364 0.000 0.288 139 Y C 1.814 177.649 175.900 -0.109 0.000 1.146 139 Y CA 1.444 59.485 58.100 -0.099 0.000 1.164 139 Y CB -0.299 38.049 38.460 -0.187 0.000 0.982 139 Y HN -0.019 nan 8.280 nan 0.000 0.515 140 F N 0.331 120.235 119.950 -0.077 0.000 2.120 140 F HA -0.266 4.480 4.527 0.366 0.000 0.300 140 F C 2.420 178.114 175.800 -0.178 0.000 1.095 140 F CA 1.945 59.851 58.000 -0.157 0.000 1.249 140 F CB -0.203 38.713 39.000 -0.140 0.000 0.995 140 F HN -0.018 nan 8.300 nan 0.000 0.480 141 R N -0.395 120.143 120.500 0.065 0.000 2.127 141 R HA -0.078 4.480 4.340 0.364 0.000 0.217 141 R C 1.619 177.875 176.300 -0.075 0.000 1.074 141 R CA 1.172 57.274 56.100 0.004 0.000 0.991 141 R CB -0.477 29.840 30.300 0.027 0.000 0.895 141 R HN 0.212 nan 8.270 nan 0.000 0.450 142 D N 1.418 121.741 120.400 -0.128 0.000 2.149 142 D HA -0.139 4.719 4.640 0.364 0.000 0.198 142 D C 1.723 177.872 176.300 -0.253 0.000 0.990 142 D CA 1.178 55.073 54.000 -0.175 0.000 0.839 142 D CB -0.052 40.645 40.800 -0.173 0.000 0.948 142 D HN 0.397 nan 8.370 nan 0.000 0.460 143 I N -3.825 116.500 120.570 -0.410 0.000 3.810 143 I HA 0.353 4.741 4.170 0.364 0.000 0.322 143 I C 1.034 177.029 176.117 -0.203 0.000 1.288 143 I CA 0.273 61.352 61.300 -0.367 0.000 1.143 143 I CB -0.065 37.593 38.000 -0.570 0.000 1.012 143 I HN -0.021 nan 8.210 nan 0.000 0.423 144 G N 1.577 110.295 108.800 -0.137 0.000 2.160 144 G HA2 -0.205 3.973 3.960 0.364 0.000 0.244 144 G HA3 -0.205 3.973 3.960 0.364 0.000 0.244 144 G C 0.013 174.889 174.900 -0.040 0.000 1.022 144 G CA 0.123 45.179 45.100 -0.072 0.000 0.741 144 G HN 0.313 nan 8.290 nan 0.000 0.508 145 V N 2.497 122.402 119.914 -0.016 0.000 2.432 145 V HA 0.414 4.752 4.120 0.364 0.000 0.275 145 V C -1.231 174.894 176.094 0.052 0.000 1.043 145 V CA -1.379 60.949 62.300 0.047 0.000 0.925 145 V CB 1.493 33.412 31.823 0.159 0.000 0.985 145 V HN 0.262 nan 8.190 nan 0.000 0.466 146 P HA 0.159 nan 4.420 nan 0.000 0.269 146 P C -0.706 176.581 177.300 -0.022 0.000 1.252 146 P CA 0.147 63.264 63.100 0.029 0.000 0.780 146 P CB 0.540 32.252 31.700 0.021 0.000 0.829 147 M N 3.151 122.718 119.600 -0.054 0.000 2.322 147 M HA 0.278 4.977 4.480 0.364 0.000 0.286 147 M C -1.538 174.686 176.300 -0.127 0.000 1.111 147 M CA -0.209 54.945 55.300 -0.244 0.000 0.941 147 M CB 2.681 35.054 32.600 -0.379 0.000 1.671 147 M HN 0.036 nan 8.290 nan 0.000 0.470 148 T N 2.659 117.097 114.554 -0.193 0.000 2.771 148 T HA 0.369 4.937 4.350 0.364 0.000 0.281 148 T C -0.292 174.349 174.700 -0.099 0.000 0.982 148 T CA -0.224 61.858 62.100 -0.030 0.000 0.978 148 T CB 1.195 70.147 68.868 0.140 0.000 0.930 148 T HN 0.630 nan 8.240 nan 0.000 0.447 149 S N 2.592 118.263 115.700 -0.048 0.000 2.499 149 S HA 0.534 5.222 4.470 0.364 0.000 0.279 149 S C -0.006 174.562 174.600 -0.054 0.000 1.219 149 S CA -0.804 57.355 58.200 -0.068 0.000 1.062 149 S CB 0.148 63.331 63.200 -0.028 0.000 0.978 149 S HN 0.618 nan 8.310 nan 0.000 0.489 150 V N 4.161 124.025 119.914 -0.084 0.000 2.370 150 V HA 0.649 4.987 4.120 0.364 0.000 0.283 150 V C -0.309 175.731 176.094 -0.090 0.000 1.023 150 V CA -0.955 61.315 62.300 -0.049 0.000 0.857 150 V CB 0.839 32.668 31.823 0.009 0.000 0.985 150 V HN 0.843 nan 8.190 nan 0.000 0.443 151 R N 4.462 124.926 120.500 -0.061 0.000 2.215 151 R HA 0.605 5.163 4.340 0.364 0.000 0.337 151 R C -1.037 175.240 176.300 -0.039 0.000 1.010 151 R CA -0.517 55.541 56.100 -0.071 0.000 0.871 151 R CB 1.298 31.584 30.300 -0.024 0.000 1.134 151 R HN 0.693 nan 8.270 nan 0.000 0.477 152 L N 5.583 126.779 121.223 -0.044 0.000 2.326 152 L HA 0.368 4.926 4.340 0.364 0.000 0.278 152 L C -1.679 175.195 176.870 0.007 0.000 1.092 152 L CA -1.351 53.497 54.840 0.013 0.000 0.810 152 L CB 0.548 42.679 42.059 0.119 0.000 1.153 152 L HN 0.442 nan 8.230 nan 0.000 0.439 153 P HA 0.097 nan 4.420 nan 0.000 0.297 153 P C -0.707 176.566 177.300 -0.045 0.000 1.307 153 P CA -0.894 62.183 63.100 -0.037 0.000 0.773 153 P CB 0.662 32.297 31.700 -0.108 0.000 1.265 154 C N 1.398 120.661 119.300 -0.061 0.000 2.523 154 C HA 0.050 4.728 4.460 0.364 0.000 0.406 154 C C 0.188 175.155 174.990 -0.038 0.000 1.449 154 C CA -0.127 58.856 59.018 -0.058 0.000 1.588 154 C CB -2.469 25.274 27.740 0.005 0.000 2.514 154 C HN 0.226 nan 8.230 nan 0.000 0.606 155 Y N 6.424 126.709 120.300 -0.025 0.000 2.397 155 Y HA 0.281 5.050 4.550 0.363 0.000 0.335 155 Y C 0.931 176.762 175.900 -0.116 0.000 1.213 155 Y CA -0.677 57.309 58.100 -0.191 0.000 1.391 155 Y CB -0.311 38.071 38.460 -0.130 0.000 1.293 155 Y HN 0.638 nan 8.280 nan 0.000 0.557 156 F N 0.251 120.086 119.950 -0.191 0.000 2.216 156 F HA -0.135 4.612 4.527 0.365 0.000 0.300 156 F C 1.841 177.367 175.800 -0.456 0.000 1.085 156 F CA 1.040 58.740 58.000 -0.501 0.000 1.326 156 F CB -0.994 37.178 39.000 -1.379 0.000 1.027 156 F HN 0.510 nan 8.300 nan 0.000 0.497 157 E N 0.091 120.189 120.200 -0.171 0.000 2.331 157 E HA -0.179 4.389 4.350 0.364 0.000 0.199 157 E C 1.748 178.464 176.600 0.193 0.000 1.008 157 E CA 0.765 57.216 56.400 0.085 0.000 0.843 157 E CB -0.529 29.236 29.700 0.109 0.000 0.761 157 E HN 0.249 nan 8.360 nan 0.000 0.507 158 N N 0.027 118.891 118.700 0.273 0.000 2.289 158 N HA -0.101 4.858 4.740 0.364 0.000 0.184 158 N C 1.223 176.970 175.510 0.396 0.000 1.016 158 N CA 0.661 53.927 53.050 0.360 0.000 0.872 158 N CB -0.052 38.752 38.487 0.528 0.000 0.973 158 N HN 0.259 nan 8.380 nan 0.000 0.433 159 L N 0.038 121.505 121.223 0.406 0.000 2.549 159 L HA -0.013 4.545 4.340 0.364 0.000 0.229 159 L C 1.470 178.545 176.870 0.342 0.000 1.158 159 L CA 0.390 55.517 54.840 0.478 0.000 0.842 159 L CB -0.143 42.298 42.059 0.636 0.000 0.952 159 L HN 0.119 nan 8.230 nan 0.000 0.452 160 L N -1.899 119.399 121.223 0.125 0.000 2.513 160 L HA 0.048 4.606 4.340 0.364 0.000 0.222 160 L C 1.966 178.807 176.870 -0.048 0.000 1.096 160 L CA 0.408 55.195 54.840 -0.089 0.000 0.857 160 L CB 0.042 42.008 42.059 -0.155 0.000 1.026 160 L HN 0.310 nan 8.230 nan 0.000 0.469 161 S N -2.736 112.938 115.700 -0.043 0.000 3.517 161 S HA 0.097 4.785 4.470 0.364 0.000 0.173 161 S C 1.714 176.204 174.600 -0.183 0.000 0.785 161 S CA -0.389 57.703 58.200 -0.181 0.000 0.932 161 S CB -0.310 62.658 63.200 -0.387 0.000 1.213 161 S HN 0.086 nan 8.310 nan 0.000 0.772 162 H N 1.098 120.094 119.070 -0.124 0.000 2.352 162 H HA 0.090 4.864 4.556 0.363 0.000 0.299 162 H C 0.570 175.619 175.328 -0.464 0.000 1.097 162 H CA 1.432 57.249 56.048 -0.385 0.000 1.311 162 H CB -0.340 29.035 29.762 -0.646 0.000 1.377 162 H HN 0.463 nan 8.280 nan 0.000 0.504 163 F N 0.308 120.389 119.950 0.218 0.000 2.772 163 F HA 0.184 4.929 4.527 0.363 0.000 0.302 163 F C 0.410 176.316 175.800 0.177 0.000 1.136 163 F CA -0.706 57.404 58.000 0.184 0.000 1.322 163 F CB 0.059 39.170 39.000 0.185 0.000 0.967 163 F HN -0.104 nan 8.300 nan 0.000 0.513 164 L N 3.852 125.227 121.223 0.253 0.000 2.584 164 L HA 0.245 4.803 4.340 0.364 0.000 0.272 164 L C -2.301 174.712 176.870 0.237 0.000 1.195 164 L CA -1.530 53.454 54.840 0.240 0.000 0.920 164 L CB -0.072 42.073 42.059 0.143 0.000 1.173 164 L HN -0.130 nan 8.230 nan 0.000 0.489 165 P HA 0.023 nan 4.420 nan 0.000 0.264 165 P C -1.142 176.340 177.300 0.302 0.000 1.193 165 P CA 0.112 63.360 63.100 0.247 0.000 0.763 165 P CB 0.380 32.198 31.700 0.197 0.000 0.810 166 Q N 2.203 122.164 119.800 0.268 0.000 2.235 166 Q HA 0.198 4.756 4.340 0.364 0.000 0.250 166 Q C 0.077 176.216 176.000 0.232 0.000 0.909 166 Q CA -0.662 55.281 55.803 0.233 0.000 0.910 166 Q CB 1.330 30.146 28.738 0.130 0.000 1.223 166 Q HN 0.322 nan 8.270 nan 0.000 0.432 167 K N 1.001 121.476 120.400 0.125 0.000 2.472 167 K HA 0.145 4.683 4.320 0.364 0.000 0.280 167 K C -0.302 176.207 176.600 -0.151 0.000 1.028 167 K CA -0.049 56.081 56.287 -0.261 0.000 1.045 167 K CB 0.408 32.766 32.500 -0.236 0.000 0.902 167 K HN 0.666 nan 8.250 nan 0.000 0.478 168 A N 5.960 128.664 122.820 -0.193 0.000 2.346 168 A HA 0.229 4.767 4.320 0.364 0.000 0.252 168 A C -1.639 175.899 177.584 -0.078 0.000 1.089 168 A CA -1.240 50.755 52.037 -0.070 0.000 0.797 168 A CB -0.073 18.924 19.000 -0.004 0.000 1.047 168 A HN 0.738 nan 8.150 nan 0.000 0.494 169 P HA -0.153 nan 4.420 nan 0.000 0.219 169 P C 0.463 177.737 177.300 -0.042 0.000 1.146 169 P CA 1.635 64.712 63.100 -0.038 0.000 0.808 169 P CB -0.054 31.629 31.700 -0.028 0.000 0.779 170 D N -1.423 118.951 120.400 -0.043 0.000 2.378 170 D HA 0.013 4.871 4.640 0.364 0.000 0.227 170 D C 1.477 177.745 176.300 -0.053 0.000 1.012 170 D CA 0.775 54.753 54.000 -0.037 0.000 0.905 170 D CB -1.372 39.416 40.800 -0.020 0.000 0.895 170 D HN 0.182 nan 8.370 nan 0.000 0.532 171 G N 0.476 109.223 108.800 -0.087 0.000 2.200 171 G HA2 -0.384 3.794 3.960 0.364 0.000 0.267 171 G HA3 -0.384 3.794 3.960 0.364 0.000 0.267 171 G C 0.775 175.599 174.900 -0.126 0.000 0.993 171 G CA 0.728 45.760 45.100 -0.113 0.000 0.701 171 G HN 0.508 nan 8.290 nan 0.000 0.524 172 K N -0.427 119.902 120.400 -0.118 0.000 2.644 172 K HA 0.336 4.874 4.320 0.364 0.000 0.198 172 K C 0.239 176.807 176.600 -0.054 0.000 1.113 172 K CA 0.581 56.825 56.287 -0.071 0.000 1.073 172 K CB 0.841 33.332 32.500 -0.015 0.000 0.811 172 K HN 0.636 nan 8.250 nan 0.000 0.508 173 S N -1.139 114.468 115.700 -0.155 0.000 2.643 173 S HA 0.567 5.255 4.470 0.364 0.000 0.270 173 S C -1.340 173.107 174.600 -0.254 0.000 1.166 173 S CA -0.826 57.344 58.200 -0.049 0.000 0.815 173 S CB 1.165 64.441 63.200 0.126 0.000 1.139 173 S HN 0.085 nan 8.310 nan 0.000 0.472 174 Y N -0.526 119.796 120.300 0.037 0.000 2.570 174 Y HA 0.721 5.490 4.550 0.364 0.000 0.345 174 Y C -0.617 175.339 175.900 0.094 0.000 1.014 174 Y CA -1.126 57.011 58.100 0.061 0.000 1.063 174 Y CB 1.778 40.262 38.460 0.040 0.000 1.272 174 Y HN 0.610 nan 8.280 nan 0.000 0.477 175 L N 3.084 124.458 121.223 0.252 0.000 2.341 175 L HA 0.493 5.051 4.340 0.364 0.000 0.278 175 L C -1.306 175.668 176.870 0.173 0.000 1.005 175 L CA -0.859 54.095 54.840 0.190 0.000 0.818 175 L CB 1.838 43.976 42.059 0.132 0.000 1.259 175 L HN 0.394 nan 8.230 nan 0.000 0.418 176 L N 2.432 123.742 121.223 0.144 0.000 2.282 176 L HA 0.453 5.011 4.340 0.364 0.000 0.288 176 L C -0.235 176.688 176.870 0.087 0.000 1.033 176 L CA 0.392 55.311 54.840 0.132 0.000 0.807 176 L CB 1.662 43.792 42.059 0.119 0.000 1.209 176 L HN 0.494 nan 8.230 nan 0.000 0.423 177 S N 6.562 122.326 115.700 0.107 0.000 2.488 177 S HA 0.587 5.275 4.470 0.364 0.000 0.310 177 S C -0.773 173.866 174.600 0.065 0.000 1.093 177 S CA -0.280 57.947 58.200 0.045 0.000 1.129 177 S CB 0.294 63.514 63.200 0.033 0.000 0.989 177 S HN 0.501 nan 8.310 nan 0.000 0.479 178 L N 6.103 127.254 121.223 -0.120 0.000 2.529 178 L HA 0.454 5.012 4.340 0.364 0.000 0.260 178 L C -2.590 174.014 176.870 -0.444 0.000 0.997 178 L CA -1.694 52.943 54.840 -0.338 0.000 0.885 178 L CB 1.648 43.470 42.059 -0.395 0.000 1.185 178 L HN 0.178 nan 8.230 nan 0.000 0.442 179 P HA 0.108 nan 4.420 nan 0.000 0.232 179 P C 0.820 177.879 177.300 -0.402 0.000 1.738 179 P CA 0.067 62.817 63.100 -0.583 0.000 0.948 179 P CB -0.434 30.900 31.700 -0.611 0.000 1.943 180 T N -3.623 110.824 114.554 -0.179 0.000 2.985 180 T HA 0.194 4.762 4.350 0.364 0.000 0.266 180 T C 1.274 176.012 174.700 0.064 0.000 1.076 180 T CA 0.739 62.884 62.100 0.074 0.000 1.135 180 T CB -0.744 68.170 68.868 0.076 0.000 0.890 180 T HN 0.380 nan 8.240 nan 0.000 0.480 181 G N 1.846 110.650 108.800 0.006 0.000 2.528 181 G HA2 -0.261 3.917 3.960 0.364 0.000 0.262 181 G HA3 -0.261 3.917 3.960 0.364 0.000 0.262 181 G C -0.112 174.808 174.900 0.033 0.000 1.200 181 G CA 0.190 45.301 45.100 0.019 0.000 0.951 181 G HN 0.407 nan 8.290 nan 0.000 0.566 182 D N 0.243 120.665 120.400 0.037 0.000 2.328 182 D HA 0.300 5.158 4.640 0.364 0.000 0.221 182 D C 0.884 177.212 176.300 0.047 0.000 1.072 182 D CA 0.406 54.431 54.000 0.040 0.000 0.850 182 D CB 0.431 41.249 40.800 0.031 0.000 0.922 182 D HN 0.385 nan 8.370 nan 0.000 0.516 183 V N 2.655 122.603 119.914 0.056 0.000 2.385 183 V HA 0.221 4.560 4.120 0.364 0.000 0.269 183 V C -2.166 173.968 176.094 0.066 0.000 1.043 183 V CA -1.796 60.537 62.300 0.054 0.000 0.906 183 V CB 1.285 33.144 31.823 0.060 0.000 0.995 183 V HN -0.120 nan 8.190 nan 0.000 0.467 184 P HA 0.131 nan 4.420 nan 0.000 0.267 184 P C -0.356 176.962 177.300 0.031 0.000 1.209 184 P CA 0.109 63.245 63.100 0.060 0.000 0.763 184 P CB 0.400 32.112 31.700 0.021 0.000 0.816 185 M N 3.442 123.082 119.600 0.066 0.000 2.209 185 M HA 0.196 4.895 4.480 0.364 0.000 0.355 185 M C -0.206 176.078 176.300 -0.026 0.000 1.171 185 M CA -0.461 54.815 55.300 -0.040 0.000 1.069 185 M CB 0.703 33.279 32.600 -0.040 0.000 1.622 185 M HN 0.271 nan 8.290 nan 0.000 0.459 186 D N 2.837 123.137 120.400 -0.167 0.000 2.382 186 D HA 0.453 5.312 4.640 0.364 0.000 0.240 186 D C -0.081 176.193 176.300 -0.043 0.000 1.146 186 D CA 0.663 54.600 54.000 -0.104 0.000 0.897 186 D CB 1.368 42.075 40.800 -0.154 0.000 1.197 186 D HN 0.846 nan 8.370 nan 0.000 0.432 187 G N -0.069 108.764 108.800 0.055 0.000 2.677 187 G HA2 0.617 4.795 3.960 0.364 0.000 0.291 187 G HA3 0.617 4.795 3.960 0.364 0.000 0.291 187 G C -1.124 173.629 174.900 -0.245 0.000 1.435 187 G CA -0.730 44.397 45.100 0.047 0.000 0.826 187 G HN 0.506 nan 8.290 nan 0.000 0.491 188 M N -0.975 118.102 119.600 -0.872 0.000 2.732 188 M HA 0.720 5.418 4.480 0.364 0.000 0.272 188 M C -0.965 174.456 176.300 -1.466 0.000 1.203 188 M CA -0.899 53.754 55.300 -1.079 0.000 0.841 188 M CB 1.768 34.131 32.600 -0.395 0.000 1.685 188 M HN 0.706 nan 8.290 nan 0.000 0.492 189 S N 0.616 115.702 115.700 -1.023 0.000 2.523 189 S HA 0.281 4.970 4.470 0.364 0.000 0.275 189 S C 0.634 174.996 174.600 -0.397 0.000 1.281 189 S CA -0.392 57.425 58.200 -0.639 0.000 1.050 189 S CB 1.354 64.422 63.200 -0.221 0.000 0.937 189 S HN 0.756 nan 8.310 nan 0.000 0.492 190 V N 5.360 125.008 119.914 -0.443 0.000 2.594 190 V HA -0.081 4.257 4.120 0.364 0.000 0.253 190 V C 2.012 177.923 176.094 -0.305 0.000 1.069 190 V CA 2.550 64.532 62.300 -0.530 0.000 1.082 190 V CB -0.692 30.461 31.823 -1.116 0.000 0.680 190 V HN 0.976 nan 8.190 nan 0.000 0.469 191 S N 0.066 115.657 115.700 -0.183 0.000 2.442 191 S HA -0.133 4.556 4.470 0.364 0.000 0.236 191 S C 1.404 175.967 174.600 -0.062 0.000 1.007 191 S CA 1.337 59.489 58.200 -0.080 0.000 0.965 191 S CB -0.305 62.907 63.200 0.021 0.000 0.773 191 S HN 0.705 nan 8.310 nan 0.000 0.504 192 D N 0.801 121.158 120.400 -0.073 0.000 2.340 192 D HA 0.119 4.977 4.640 0.364 0.000 0.220 192 D C 1.530 177.775 176.300 -0.092 0.000 1.039 192 D CA 0.010 53.980 54.000 -0.050 0.000 0.866 192 D CB -0.010 40.778 40.800 -0.020 0.000 0.913 192 D HN 0.245 nan 8.370 nan 0.000 0.523 193 L N 0.976 122.116 121.223 -0.140 0.000 2.093 193 L HA 0.053 4.611 4.340 0.364 0.000 0.208 193 L C 2.109 178.870 176.870 -0.181 0.000 1.085 193 L CA 1.691 56.434 54.840 -0.160 0.000 0.755 193 L CB -0.874 41.071 42.059 -0.190 0.000 0.904 193 L HN 0.030 nan 8.230 nan 0.000 0.435 194 G N 0.174 108.869 108.800 -0.175 0.000 2.631 194 G HA2 -0.287 3.891 3.960 0.364 0.000 0.219 194 G HA3 -0.287 3.891 3.960 0.364 0.000 0.219 194 G C -0.552 174.278 174.900 -0.116 0.000 1.214 194 G CA 1.164 46.162 45.100 -0.169 0.000 0.785 194 G HN 0.393 nan 8.290 nan 0.000 0.596 195 P HA -0.069 nan 4.420 nan 0.000 0.218 195 P C 2.323 179.597 177.300 -0.043 0.000 1.148 195 P CA 1.627 64.706 63.100 -0.035 0.000 0.822 195 P CB -0.272 31.417 31.700 -0.018 0.000 0.784 196 V N -2.544 117.328 119.914 -0.071 0.000 2.407 196 V HA -0.173 4.165 4.120 0.364 0.000 0.248 196 V C 1.946 177.989 176.094 -0.084 0.000 1.055 196 V CA 1.896 64.145 62.300 -0.085 0.000 1.049 196 V CB -1.501 30.267 31.823 -0.093 0.000 0.662 196 V HN -0.048 nan 8.190 nan 0.000 0.455 197 V N 0.042 119.897 119.914 -0.098 0.000 2.453 197 V HA -0.115 4.223 4.120 0.364 0.000 0.247 197 V C 2.543 178.644 176.094 0.012 0.000 1.048 197 V CA 2.037 64.293 62.300 -0.073 0.000 1.049 197 V CB -0.449 31.227 31.823 -0.246 0.000 0.672 197 V HN 0.593 nan 8.190 nan 0.000 0.457 198 L N 0.133 121.366 121.223 0.016 0.000 2.046 198 L HA -0.122 4.436 4.340 0.364 0.000 0.208 198 L C 2.501 179.458 176.870 0.145 0.000 1.077 198 L CA 2.103 57.013 54.840 0.116 0.000 0.747 198 L CB -0.697 41.419 42.059 0.096 0.000 0.896 198 L HN 0.264 nan 8.230 nan 0.000 0.432 199 S N -0.401 115.338 115.700 0.065 0.000 2.353 199 S HA -0.163 4.525 4.470 0.364 0.000 0.222 199 S C 1.842 176.493 174.600 0.085 0.000 1.035 199 S CA 1.516 59.749 58.200 0.055 0.000 1.025 199 S CB -0.496 62.685 63.200 -0.032 0.000 0.902 199 S HN 0.318 nan 8.310 nan 0.000 0.440 200 L N 1.157 122.395 121.223 0.025 0.000 2.012 200 L HA -0.068 4.490 4.340 0.364 0.000 0.210 200 L C 2.117 179.169 176.870 0.304 0.000 1.073 200 L CA 1.409 56.334 54.840 0.143 0.000 0.748 200 L CB -1.319 40.837 42.059 0.162 0.000 0.891 200 L HN 0.251 nan 8.230 nan 0.000 0.431 201 L N -0.696 120.722 121.223 0.324 0.000 2.083 201 L HA -0.204 4.354 4.340 0.364 0.000 0.209 201 L C 2.409 179.538 176.870 0.432 0.000 1.083 201 L CA 1.625 56.691 54.840 0.376 0.000 0.752 201 L CB -0.885 41.319 42.059 0.242 0.000 0.899 201 L HN 0.290 nan 8.230 nan 0.000 0.433 202 K N -1.578 119.042 120.400 0.366 0.000 2.228 202 K HA 0.057 4.595 4.320 0.364 0.000 0.202 202 K C 0.464 177.177 176.600 0.188 0.000 1.051 202 K CA 0.643 57.099 56.287 0.282 0.000 0.960 202 K CB 0.148 32.758 32.500 0.182 0.000 0.743 202 K HN 0.149 nan 8.250 nan 0.000 0.458 203 M N 0.916 120.624 119.600 0.180 0.000 3.062 203 M HA 0.164 4.862 4.480 0.364 0.000 0.270 203 M C -2.294 174.035 176.300 0.049 0.000 1.270 203 M CA -1.758 53.620 55.300 0.130 0.000 0.702 203 M CB 0.768 33.484 32.600 0.194 0.000 1.398 203 M HN -0.175 nan 8.290 nan 0.000 0.490 204 P HA -0.200 nan 4.420 nan 0.000 0.216 204 P C 1.128 178.236 177.300 -0.319 0.000 1.150 204 P CA 1.664 64.345 63.100 -0.699 0.000 0.837 204 P CB -0.057 31.023 31.700 -1.032 0.000 0.786 205 E N 0.601 120.707 120.200 -0.157 0.000 2.265 205 E HA -0.191 4.378 4.350 0.364 0.000 0.196 205 E C 1.510 178.037 176.600 -0.121 0.000 0.996 205 E CA 1.189 57.532 56.400 -0.095 0.000 0.832 205 E CB -0.614 29.061 29.700 -0.042 0.000 0.756 205 E HN 0.164 nan 8.360 nan 0.000 0.491 206 K N -0.097 120.182 120.400 -0.201 0.000 2.243 206 K HA 0.014 4.552 4.320 0.364 0.000 0.201 206 K C 1.360 177.669 176.600 -0.485 0.000 1.051 206 K CA 0.819 56.851 56.287 -0.426 0.000 0.970 206 K CB -0.074 31.995 32.500 -0.719 0.000 0.755 206 K HN 0.354 nan 8.250 nan 0.000 0.465 207 Y N -0.573 119.740 120.300 0.022 0.000 2.426 207 Y HA 0.160 4.914 4.550 0.341 0.000 0.249 207 Y C 0.700 176.672 175.900 0.121 0.000 1.103 207 Y CA -0.553 57.594 58.100 0.078 0.000 1.256 207 Y CB 0.764 39.290 38.460 0.110 0.000 1.208 207 Y HN -0.319 nan 8.280 nan 0.000 0.519 208 V N 1.121 121.162 119.914 0.211 0.000 2.694 208 V HA 0.256 4.594 4.120 0.364 0.000 0.306 208 V C 1.177 177.347 176.094 0.127 0.000 1.054 208 V CA 1.826 64.259 62.300 0.222 0.000 1.161 208 V CB 0.475 32.387 31.823 0.148 0.000 0.916 208 V HN 0.736 nan 8.190 nan 0.000 0.490 209 G N 4.006 112.871 108.800 0.109 0.000 2.217 209 G HA2 -0.219 3.959 3.960 0.364 0.000 0.246 209 G HA3 -0.219 3.959 3.960 0.364 0.000 0.246 209 G C 0.210 175.150 174.900 0.067 0.000 0.990 209 G CA 0.432 45.571 45.100 0.066 0.000 0.627 209 G HN 0.796 nan 8.290 nan 0.000 0.522 210 Q N 0.200 120.056 119.800 0.095 0.000 2.227 210 Q HA 0.521 5.079 4.340 0.364 0.000 0.245 210 Q C -0.704 175.339 176.000 0.072 0.000 0.926 210 Q CA -0.656 55.203 55.803 0.094 0.000 0.895 210 Q CB 0.765 29.588 28.738 0.141 0.000 1.230 210 Q HN 0.202 nan 8.270 nan 0.000 0.450 211 N N 2.337 121.074 118.700 0.062 0.000 2.558 211 N HA 0.352 5.310 4.740 0.364 0.000 0.242 211 N C -1.134 174.404 175.510 0.046 0.000 0.979 211 N CA -0.116 52.962 53.050 0.046 0.000 0.931 211 N CB 0.804 39.320 38.487 0.048 0.000 1.122 211 N HN 0.442 nan 8.380 nan 0.000 0.508 212 I N 0.893 121.484 120.570 0.035 0.000 2.307 212 I HA 0.280 4.668 4.170 0.364 0.000 0.289 212 I C 1.080 177.205 176.117 0.014 0.000 1.021 212 I CA -0.765 60.554 61.300 0.031 0.000 1.224 212 I CB 1.190 39.203 38.000 0.022 0.000 1.376 212 I HN 0.320 nan 8.210 nan 0.000 0.470 213 G N 7.642 116.456 108.800 0.023 0.000 2.358 213 G HA2 0.490 4.668 3.960 0.364 0.000 0.273 213 G HA3 0.490 4.668 3.960 0.364 0.000 0.273 213 G C -0.320 174.580 174.900 -0.000 0.000 1.215 213 G CA -0.441 44.671 45.100 0.020 0.000 0.910 213 G HN 0.455 nan 8.290 nan 0.000 0.467 214 L N 1.794 123.009 121.223 -0.014 0.000 2.334 214 L HA 0.713 5.271 4.340 0.364 0.000 0.277 214 L C 0.516 177.361 176.870 -0.041 0.000 1.075 214 L CA -0.442 54.380 54.840 -0.030 0.000 0.804 214 L CB 1.762 43.796 42.059 -0.041 0.000 1.174 214 L HN 0.577 nan 8.230 nan 0.000 0.438 215 S N -0.108 115.567 115.700 -0.041 0.000 2.565 215 S HA 0.246 4.934 4.470 0.364 0.000 0.274 215 S C -0.168 174.422 174.600 -0.016 0.000 1.144 215 S CA -0.189 57.986 58.200 -0.041 0.000 0.849 215 S CB 1.946 65.125 63.200 -0.036 0.000 1.103 215 S HN 0.689 nan 8.310 nan 0.000 0.455 216 T N 0.570 115.134 114.554 0.016 0.000 3.003 216 T HA 0.434 5.002 4.350 0.364 0.000 0.261 216 T C 0.199 174.945 174.700 0.077 0.000 1.003 216 T CA 0.884 63.024 62.100 0.066 0.000 0.917 216 T CB -0.970 67.975 68.868 0.128 0.000 1.084 216 T HN 1.416 nan 8.240 nan 0.000 0.522 217 C N 1.222 120.551 119.300 0.048 0.000 3.045 217 C HA 0.716 5.394 4.460 0.364 0.000 0.338 217 C C -1.859 173.056 174.990 -0.125 0.000 1.267 217 C CA -1.491 57.489 59.018 -0.062 0.000 1.177 217 C CB 0.905 28.630 27.740 -0.025 0.000 1.380 217 C HN 0.580 nan 8.230 nan 0.000 0.469 218 R N 1.105 121.413 120.500 -0.320 0.000 2.514 218 R HA 0.797 5.355 4.340 0.364 0.000 0.296 218 R C -1.511 174.567 176.300 -0.371 0.000 1.012 218 R CA -0.442 55.527 56.100 -0.219 0.000 0.897 218 R CB 1.314 31.550 30.300 -0.106 0.000 1.184 218 R HN 0.900 nan 8.270 nan 0.000 0.440 219 H N 1.297 120.468 119.070 0.168 0.000 2.768 219 H HA 0.267 5.041 4.556 0.364 0.000 0.371 219 H C 0.034 175.514 175.328 0.253 0.000 1.151 219 H CA -0.605 55.544 56.048 0.169 0.000 1.165 219 H CB 2.447 32.243 29.762 0.057 0.000 1.722 219 H HN 0.794 nan 8.280 nan 0.000 0.543 220 T N -1.430 113.301 114.554 0.293 0.000 2.813 220 T HA 0.272 4.840 4.350 0.364 0.000 0.297 220 T C 1.562 176.412 174.700 0.249 0.000 1.036 220 T CA -0.088 62.135 62.100 0.205 0.000 1.044 220 T CB 0.903 69.847 68.868 0.127 0.000 0.993 220 T HN 0.641 nan 8.240 nan 0.000 0.535 221 A N 0.086 122.976 122.820 0.117 0.000 1.978 221 A HA -0.116 4.423 4.320 0.364 0.000 0.220 221 A C 2.328 179.986 177.584 0.123 0.000 1.170 221 A CA 1.932 54.011 52.037 0.072 0.000 0.636 221 A CB -1.115 17.869 19.000 -0.028 0.000 0.810 221 A HN 1.025 nan 8.150 nan 0.000 0.448 222 E N -0.335 119.925 120.200 0.100 0.000 2.051 222 E HA -0.218 4.350 4.350 0.364 0.000 0.192 222 E C 1.967 178.614 176.600 0.078 0.000 0.991 222 E CA 1.399 57.848 56.400 0.082 0.000 0.799 222 E CB -0.102 29.636 29.700 0.064 0.000 0.748 222 E HN 0.778 nan 8.360 nan 0.000 0.449 223 E N -0.539 119.720 120.200 0.099 0.000 2.077 223 E HA -0.200 4.368 4.350 0.364 0.000 0.193 223 E C 1.937 178.500 176.600 -0.061 0.000 0.989 223 E CA 1.020 57.432 56.400 0.020 0.000 0.800 223 E CB -0.175 29.566 29.700 0.068 0.000 0.746 223 E HN 0.331 nan 8.360 nan 0.000 0.452 224 Y N 0.915 121.178 120.300 -0.061 0.000 2.081 224 Y HA -0.296 4.472 4.550 0.363 0.000 0.280 224 Y C 2.478 178.340 175.900 -0.064 0.000 1.163 224 Y CA 1.520 59.579 58.100 -0.069 0.000 1.135 224 Y CB -0.531 37.925 38.460 -0.006 0.000 0.970 224 Y HN 0.055 nan 8.280 nan 0.000 0.498 225 A N -0.207 122.690 122.820 0.129 0.000 1.902 225 A HA -0.181 4.357 4.320 0.364 0.000 0.217 225 A C 2.436 180.007 177.584 -0.021 0.000 1.181 225 A CA 1.955 54.022 52.037 0.050 0.000 0.623 225 A CB -1.364 17.672 19.000 0.060 0.000 0.818 225 A HN 0.449 nan 8.150 nan 0.000 0.443 226 A N -0.330 122.472 122.820 -0.029 0.000 1.883 226 A HA -0.078 4.460 4.320 0.364 0.000 0.217 226 A C 2.165 179.691 177.584 -0.096 0.000 1.186 226 A CA 1.626 53.625 52.037 -0.063 0.000 0.624 226 A CB -0.611 18.357 19.000 -0.055 0.000 0.822 226 A HN 0.480 nan 8.150 nan 0.000 0.444 227 L N -0.884 120.265 121.223 -0.123 0.000 2.217 227 L HA -0.070 4.488 4.340 0.364 0.000 0.211 227 L C 2.463 179.315 176.870 -0.030 0.000 1.107 227 L CA 0.463 55.246 54.840 -0.096 0.000 0.783 227 L CB -0.380 41.550 42.059 -0.216 0.000 0.919 227 L HN 0.357 nan 8.230 nan 0.000 0.442 228 L N -0.765 120.403 121.223 -0.092 0.000 2.056 228 L HA -0.191 4.367 4.340 0.364 0.000 0.207 228 L C 2.619 179.389 176.870 -0.167 0.000 1.078 228 L CA 1.445 56.192 54.840 -0.156 0.000 0.749 228 L CB -0.733 41.231 42.059 -0.158 0.000 0.901 228 L HN 0.236 nan 8.230 nan 0.000 0.433 229 T N -0.594 113.879 114.554 -0.134 0.000 2.684 229 T HA -0.166 4.402 4.350 0.364 0.000 0.267 229 T C 1.893 176.505 174.700 -0.148 0.000 1.036 229 T CA 1.096 63.115 62.100 -0.134 0.000 1.148 229 T CB -0.071 68.725 68.868 -0.121 0.000 0.863 229 T HN 0.150 nan 8.240 nan 0.000 0.436 230 K N 0.659 120.952 120.400 -0.180 0.000 2.148 230 K HA -0.010 4.528 4.320 0.364 0.000 0.204 230 K C 2.040 178.402 176.600 -0.397 0.000 1.050 230 K CA 1.222 57.333 56.287 -0.293 0.000 0.942 230 K CB -0.338 31.939 32.500 -0.371 0.000 0.724 230 K HN 0.568 nan 8.250 nan 0.000 0.446 231 H N -0.469 118.515 119.070 -0.143 0.000 2.516 231 H HA 0.065 4.840 4.556 0.364 0.000 0.284 231 H C 1.795 177.030 175.328 -0.155 0.000 0.999 231 H CA 1.613 57.576 56.048 -0.141 0.000 1.303 231 H CB 0.323 29.996 29.762 -0.148 0.000 1.452 231 H HN 0.284 nan 8.280 nan 0.000 0.530 232 T N -1.358 113.130 114.554 -0.110 0.000 3.088 232 T HA 0.046 4.614 4.350 0.364 0.000 0.259 232 T C 1.237 175.876 174.700 -0.102 0.000 1.122 232 T CA 0.151 62.159 62.100 -0.153 0.000 1.095 232 T CB 0.231 68.908 68.868 -0.319 0.000 0.930 232 T HN 0.218 nan 8.240 nan 0.000 0.508 233 R N 0.177 120.618 120.500 -0.099 0.000 3.770 233 R HA -0.123 4.435 4.340 0.364 0.000 0.305 233 R C -1.044 175.229 176.300 -0.045 0.000 1.184 233 R CA 0.765 56.823 56.100 -0.071 0.000 0.823 233 R CB -1.543 28.727 30.300 -0.050 0.000 1.285 233 R HN 0.506 nan 8.270 nan 0.000 0.499 234 K N -0.140 120.223 120.400 -0.061 0.000 2.397 234 K HA 0.345 4.884 4.320 0.364 0.000 0.253 234 K C -0.393 176.201 176.600 -0.011 0.000 0.932 234 K CA -0.800 55.489 56.287 0.004 0.000 0.795 234 K CB 2.513 35.014 32.500 0.002 0.000 1.159 234 K HN -0.106 nan 8.250 nan 0.000 0.424 235 V N 3.500 123.424 119.914 0.016 0.000 2.458 235 V HA 0.028 4.367 4.120 0.364 0.000 0.287 235 V C -0.128 175.894 176.094 -0.120 0.000 1.009 235 V CA -0.191 62.046 62.300 -0.105 0.000 1.091 235 V CB 0.299 32.033 31.823 -0.148 0.000 0.960 235 V HN 0.393 nan 8.190 nan 0.000 0.476 236 V N 5.952 125.754 119.914 -0.188 0.000 2.378 236 V HA 0.396 4.734 4.120 0.364 0.000 0.288 236 V C -0.049 175.932 176.094 -0.188 0.000 1.016 236 V CA -0.737 61.498 62.300 -0.109 0.000 0.840 236 V CB 1.022 32.823 31.823 -0.037 0.000 0.994 236 V HN 0.817 nan 8.190 nan 0.000 0.431 237 H N 2.072 121.189 119.070 0.078 0.000 2.487 237 H HA 0.302 5.076 4.556 0.364 0.000 0.333 237 H C -0.477 174.882 175.328 0.051 0.000 1.114 237 H CA -0.657 55.421 56.048 0.051 0.000 1.310 237 H CB 1.818 31.602 29.762 0.037 0.000 1.462 237 H HN 0.623 nan 8.280 nan 0.000 0.516 238 D N 1.220 121.717 120.400 0.160 0.000 2.371 238 D HA 0.101 4.959 4.640 0.364 0.000 0.256 238 D C 0.666 177.016 176.300 0.082 0.000 1.193 238 D CA -0.142 53.916 54.000 0.097 0.000 0.881 238 D CB 0.831 41.673 40.800 0.070 0.000 1.143 238 D HN 0.613 nan 8.370 nan 0.000 0.473 239 A N 4.159 127.014 122.820 0.058 0.000 2.208 239 A HA 0.039 4.577 4.320 0.364 0.000 0.209 239 A C 0.802 178.384 177.584 -0.003 0.000 1.161 239 A CA 0.182 52.237 52.037 0.031 0.000 0.782 239 A CB -0.361 18.657 19.000 0.031 0.000 0.816 239 A HN 0.775 nan 8.150 nan 0.000 0.477 240 K N -1.273 119.121 120.400 -0.010 0.000 3.162 240 K HA -0.172 4.366 4.320 0.364 0.000 0.268 240 K C 0.029 176.595 176.600 -0.056 0.000 1.062 240 K CA 0.747 57.018 56.287 -0.027 0.000 0.769 240 K CB -1.734 30.758 32.500 -0.014 0.000 1.274 240 K HN 0.719 nan 8.250 nan 0.000 0.478 241 M N 1.565 121.109 119.600 -0.092 0.000 2.245 241 M HA 0.035 4.733 4.480 0.364 0.000 0.344 241 M C 0.744 176.951 176.300 -0.155 0.000 1.170 241 M CA 0.747 55.960 55.300 -0.146 0.000 1.135 241 M CB 0.612 33.081 32.600 -0.220 0.000 1.574 241 M HN 0.331 nan 8.290 nan 0.000 0.452 242 T N 1.379 115.851 114.554 -0.137 0.000 2.940 242 T HA 0.531 5.099 4.350 0.364 0.000 0.288 242 T C -2.366 172.282 174.700 -0.086 0.000 1.033 242 T CA -1.782 60.264 62.100 -0.091 0.000 1.033 242 T CB 1.329 70.174 68.868 -0.037 0.000 1.079 242 T HN 0.446 nan 8.240 nan 0.000 0.496 243 P HA -0.081 nan 4.420 nan 0.000 0.218 243 P C 1.352 178.740 177.300 0.146 0.000 1.148 243 P CA 0.885 64.082 63.100 0.162 0.000 0.822 243 P CB 0.121 31.934 31.700 0.188 0.000 0.784 244 E N -0.247 119.994 120.200 0.068 0.000 2.160 244 E HA -0.225 4.344 4.350 0.364 0.000 0.195 244 E C 1.240 177.863 176.600 0.039 0.000 0.991 244 E CA 1.104 57.535 56.400 0.052 0.000 0.810 244 E CB -0.298 29.418 29.700 0.025 0.000 0.742 244 E HN 0.214 nan 8.360 nan 0.000 0.466 245 D N -0.337 120.059 120.400 -0.007 0.000 2.144 245 D HA -0.169 4.689 4.640 0.364 0.000 0.200 245 D C 1.633 177.930 176.300 -0.005 0.000 0.978 245 D CA 0.879 54.853 54.000 -0.043 0.000 0.833 245 D CB -0.379 40.348 40.800 -0.122 0.000 0.961 245 D HN 0.300 nan 8.370 nan 0.000 0.470 246 Y N 1.846 122.162 120.300 0.026 0.000 2.114 246 Y HA -0.172 4.596 4.550 0.364 0.000 0.282 246 Y C 2.397 178.311 175.900 0.023 0.000 1.165 246 Y CA 1.143 59.270 58.100 0.046 0.000 1.148 246 Y CB -0.443 38.058 38.460 0.069 0.000 0.972 246 Y HN 0.086 nan 8.280 nan 0.000 0.504 247 E N -0.332 119.979 120.200 0.186 0.000 2.204 247 E HA -0.168 4.400 4.350 0.364 0.000 0.194 247 E C 2.037 178.647 176.600 0.017 0.000 0.989 247 E CA 0.825 57.271 56.400 0.077 0.000 0.824 247 E CB -0.125 29.611 29.700 0.061 0.000 0.756 247 E HN 0.475 nan 8.360 nan 0.000 0.477 248 K N 0.688 121.103 120.400 0.025 0.000 2.057 248 K HA -0.101 4.437 4.320 0.364 0.000 0.207 248 K C 2.203 178.790 176.600 -0.022 0.000 1.049 248 K CA 0.800 57.086 56.287 -0.002 0.000 0.931 248 K CB -0.071 32.433 32.500 0.006 0.000 0.714 248 K HN 0.118 nan 8.250 nan 0.000 0.440 249 L N -0.162 121.073 121.223 0.020 0.000 2.017 249 L HA -0.117 4.441 4.340 0.364 0.000 0.208 249 L C 1.327 177.999 176.870 -0.331 0.000 1.073 249 L CA 1.358 56.220 54.840 0.038 0.000 0.745 249 L CB -0.504 41.698 42.059 0.238 0.000 0.894 249 L HN 0.578 nan 8.230 nan 0.000 0.432 250 G N -1.036 107.621 108.800 -0.238 0.000 2.160 250 G HA2 -0.291 3.888 3.960 0.364 0.000 0.251 250 G HA3 -0.291 3.888 3.960 0.364 0.000 0.251 250 G C 0.086 174.650 174.900 -0.560 0.000 1.008 250 G CA 0.066 44.948 45.100 -0.363 0.000 0.724 250 G HN 0.136 nan 8.290 nan 0.000 0.514 251 F N 0.284 120.276 119.950 0.070 0.000 2.284 251 F HA 0.541 5.286 4.527 0.363 0.000 0.297 251 F C -1.437 174.402 175.800 0.064 0.000 1.215 251 F CA -2.418 55.618 58.000 0.060 0.000 1.120 251 F CB -0.208 38.825 39.000 0.055 0.000 1.426 251 F HN -0.173 nan 8.300 nan 0.000 0.514 252 P HA 0.193 nan 4.420 nan 0.000 0.258 252 P C 0.340 177.775 177.300 0.226 0.000 1.214 252 P CA 0.957 64.185 63.100 0.213 0.000 0.872 252 P CB -0.156 31.660 31.700 0.194 0.000 0.890 253 G N 3.236 112.160 108.800 0.207 0.000 2.157 253 G HA2 -0.264 3.914 3.960 0.364 0.000 0.239 253 G HA3 -0.264 3.914 3.960 0.364 0.000 0.239 253 G C 1.084 176.023 174.900 0.066 0.000 0.982 253 G CA 0.181 45.416 45.100 0.226 0.000 0.650 253 G HN 0.611 nan 8.290 nan 0.000 0.527 254 A N 0.160 123.005 122.820 0.042 0.000 1.933 254 A HA 0.108 4.646 4.320 0.364 0.000 0.218 254 A C 2.284 179.848 177.584 -0.034 0.000 1.175 254 A CA 2.032 54.059 52.037 -0.017 0.000 0.628 254 A CB -0.355 18.704 19.000 0.098 0.000 0.814 254 A HN 0.517 nan 8.150 nan 0.000 0.444 255 R N -0.426 120.079 120.500 0.008 0.000 2.115 255 R HA -0.061 4.497 4.340 0.364 0.000 0.226 255 R C 1.340 177.636 176.300 -0.006 0.000 1.100 255 R CA 1.146 57.252 56.100 0.011 0.000 0.980 255 R CB -0.238 30.068 30.300 0.010 0.000 0.875 255 R HN 0.481 nan 8.270 nan 0.000 0.445 256 D N 0.873 121.269 120.400 -0.006 0.000 2.117 256 D HA -0.127 4.731 4.640 0.364 0.000 0.198 256 D C 1.979 178.294 176.300 0.026 0.000 0.982 256 D CA 1.070 55.078 54.000 0.013 0.000 0.828 256 D CB -0.035 40.781 40.800 0.027 0.000 0.967 256 D HN 0.181 nan 8.370 nan 0.000 0.464 257 L N 0.839 121.995 121.223 -0.113 0.000 2.027 257 L HA -0.112 4.446 4.340 0.364 0.000 0.206 257 L C 2.656 179.514 176.870 -0.020 0.000 1.074 257 L CA 0.991 55.709 54.840 -0.203 0.000 0.745 257 L CB -0.493 41.148 42.059 -0.697 0.000 0.898 257 L HN -0.047 nan 8.230 nan 0.000 0.433 258 A N 0.743 123.565 122.820 0.004 0.000 1.884 258 A HA -0.301 4.237 4.320 0.364 0.000 0.219 258 A C 2.016 179.682 177.584 0.136 0.000 1.197 258 A CA 2.617 54.783 52.037 0.215 0.000 0.637 258 A CB -0.873 18.233 19.000 0.176 0.000 0.827 258 A HN 0.459 nan 8.150 nan 0.000 0.450 259 N N -0.975 117.738 118.700 0.022 0.000 2.166 259 N HA -0.131 4.827 4.740 0.364 0.000 0.186 259 N C 1.695 177.097 175.510 -0.181 0.000 1.019 259 N CA 1.564 54.581 53.050 -0.055 0.000 0.856 259 N CB -0.410 38.021 38.487 -0.093 0.000 0.993 259 N HN 0.650 nan 8.380 nan 0.000 0.426 260 M N -0.752 118.672 119.600 -0.293 0.000 2.080 260 M HA -0.175 4.523 4.480 0.364 0.000 0.260 260 M C 1.043 176.900 176.300 -0.739 0.000 1.068 260 M CA 1.660 56.534 55.300 -0.710 0.000 1.109 260 M CB -0.127 32.111 32.600 -0.602 0.000 1.342 260 M HN 0.060 nan 8.290 nan 0.000 0.405 261 F N 0.127 119.927 119.950 -0.250 0.000 2.325 261 F HA -0.027 4.719 4.527 0.365 0.000 0.299 261 F C 2.398 178.201 175.800 0.004 0.000 1.090 261 F CA 1.183 59.149 58.000 -0.057 0.000 1.392 261 F CB -0.309 38.765 39.000 0.125 0.000 1.053 261 F HN 0.115 nan 8.300 nan 0.000 0.521 262 R N -1.287 119.296 120.500 0.137 0.000 2.148 262 R HA -0.133 4.425 4.340 0.364 0.000 0.223 262 R C 2.066 178.407 176.300 0.068 0.000 1.088 262 R CA 1.077 57.235 56.100 0.097 0.000 0.985 262 R CB -0.549 29.794 30.300 0.071 0.000 0.880 262 R HN 0.254 nan 8.270 nan 0.000 0.451 263 F N 0.177 120.024 119.950 -0.172 0.000 2.163 263 F HA -0.165 4.579 4.527 0.362 0.000 0.297 263 F C 1.591 177.377 175.800 -0.023 0.000 1.094 263 F CA 1.155 59.044 58.000 -0.185 0.000 1.290 263 F CB -0.128 38.623 39.000 -0.415 0.000 1.017 263 F HN -0.084 nan 8.300 nan 0.000 0.483 264 Y N 0.475 120.690 120.300 -0.141 0.000 2.274 264 Y HA -0.063 4.704 4.550 0.363 0.000 0.290 264 Y C 2.643 178.467 175.900 -0.127 0.000 1.145 264 Y CA 0.481 58.480 58.100 -0.168 0.000 1.203 264 Y CB -1.659 36.761 38.460 -0.066 0.000 0.984 264 Y HN 0.159 nan 8.280 nan 0.000 0.533 265 A N -0.042 122.843 122.820 0.107 0.000 2.024 265 A HA -0.133 4.405 4.320 0.364 0.000 0.220 265 A C 2.093 179.663 177.584 -0.024 0.000 1.164 265 A CA 1.208 53.279 52.037 0.056 0.000 0.643 265 A CB -1.091 17.953 19.000 0.073 0.000 0.806 265 A HN 0.467 nan 8.150 nan 0.000 0.451 266 L N -1.515 119.644 121.223 -0.106 0.000 2.610 266 L HA 0.072 4.630 4.340 0.364 0.000 0.232 266 L C 0.103 176.868 176.870 -0.176 0.000 1.149 266 L CA -0.085 54.667 54.840 -0.147 0.000 0.872 266 L CB -0.398 41.528 42.059 -0.223 0.000 0.992 266 L HN 0.377 nan 8.230 nan 0.000 0.447 267 R N -0.395 120.008 120.500 -0.162 0.000 2.873 267 R HA -0.108 4.450 4.340 0.364 0.000 0.281 267 R C -2.266 173.927 176.300 -0.179 0.000 0.933 267 R CA -0.315 55.705 56.100 -0.134 0.000 0.712 267 R CB -1.655 28.598 30.300 -0.078 0.000 1.780 267 R HN 0.227 nan 8.270 nan 0.000 0.488 268 P HA -0.034 nan 4.420 nan 0.000 0.273 268 P C -0.210 177.057 177.300 -0.054 0.000 1.250 268 P CA -0.186 62.781 63.100 -0.222 0.000 0.793 268 P CB 0.532 32.145 31.700 -0.146 0.000 1.011 269 D N 1.695 122.107 120.400 0.020 0.000 2.482 269 D HA -0.003 4.855 4.640 0.364 0.000 0.244 269 D C -0.392 175.929 176.300 0.036 0.000 1.242 269 D CA 0.258 54.279 54.000 0.035 0.000 1.097 269 D CB -0.377 40.461 40.800 0.064 0.000 1.109 269 D HN 0.091 nan 8.370 nan 0.000 0.510 270 R N 2.602 123.105 120.500 0.006 0.000 2.439 270 R HA 0.234 4.792 4.340 0.364 0.000 0.310 270 R C -0.673 175.623 176.300 -0.007 0.000 0.955 270 R CA -0.684 55.414 56.100 -0.003 0.000 0.853 270 R CB 1.452 31.734 30.300 -0.029 0.000 1.171 270 R HN 0.252 nan 8.270 nan 0.000 0.449 271 D N 4.499 124.900 120.400 0.001 0.000 2.473 271 D HA 0.215 5.073 4.640 0.364 0.000 0.226 271 D C 1.242 177.543 176.300 0.002 0.000 1.089 271 D CA -0.343 53.661 54.000 0.006 0.000 0.883 271 D CB 0.721 41.534 40.800 0.020 0.000 1.029 271 D HN 0.459 nan 8.370 nan 0.000 0.517 272 I N 1.935 122.504 120.570 -0.001 0.000 2.142 272 I HA -0.198 4.190 4.170 0.364 0.000 0.240 272 I C 2.338 178.462 176.117 0.010 0.000 1.078 272 I CA 0.772 62.073 61.300 0.001 0.000 1.343 272 I CB -0.011 37.988 38.000 -0.002 0.000 1.046 272 I HN 0.471 nan 8.210 nan 0.000 0.405 273 E N 1.359 121.567 120.200 0.014 0.000 2.085 273 E HA -0.261 4.307 4.350 0.364 0.000 0.194 273 E C 2.380 178.997 176.600 0.029 0.000 0.994 273 E CA 1.345 57.758 56.400 0.022 0.000 0.801 273 E CB -0.025 29.689 29.700 0.024 0.000 0.743 273 E HN 0.472 nan 8.360 nan 0.000 0.453 274 L N 0.416 121.657 121.223 0.031 0.000 2.072 274 L HA -0.138 4.420 4.340 0.364 0.000 0.205 274 L C 2.454 179.329 176.870 0.008 0.000 1.079 274 L CA 1.581 56.444 54.840 0.038 0.000 0.752 274 L CB -0.373 41.716 42.059 0.050 0.000 0.906 274 L HN 0.245 nan 8.230 nan 0.000 0.436 275 T N 0.474 115.026 114.554 -0.003 0.000 2.665 275 T HA -0.243 4.325 4.350 0.364 0.000 0.268 275 T C 1.845 176.537 174.700 -0.012 0.000 1.035 275 T CA 1.493 63.581 62.100 -0.020 0.000 1.151 275 T CB -0.292 68.564 68.868 -0.020 0.000 0.862 275 T HN 0.262 nan 8.240 nan 0.000 0.438 276 L N 0.246 121.473 121.223 0.006 0.000 2.291 276 L HA 0.072 4.630 4.340 0.364 0.000 0.214 276 L C 2.781 179.662 176.870 0.019 0.000 1.120 276 L CA 0.773 55.622 54.840 0.016 0.000 0.799 276 L CB -0.426 41.648 42.059 0.025 0.000 0.925 276 L HN 0.154 nan 8.230 nan 0.000 0.446 277 R N 0.617 121.131 120.500 0.023 0.000 2.090 277 R HA -0.100 4.458 4.340 0.364 0.000 0.228 277 R C 2.172 178.485 176.300 0.022 0.000 1.110 277 R CA 1.092 57.215 56.100 0.038 0.000 0.973 277 R CB 0.029 30.369 30.300 0.067 0.000 0.869 277 R HN 0.321 nan 8.270 nan 0.000 0.440 278 L N -0.248 120.964 121.223 -0.019 0.000 2.127 278 L HA 0.026 4.584 4.340 0.364 0.000 0.203 278 L C 0.656 177.504 176.870 -0.037 0.000 1.080 278 L CA 0.474 55.274 54.840 -0.065 0.000 0.768 278 L CB -0.060 41.912 42.059 -0.145 0.000 0.924 278 L HN 0.109 nan 8.230 nan 0.000 0.444 279 N N -0.556 118.130 118.700 -0.023 0.000 2.664 279 N HA 0.205 5.163 4.740 0.364 0.000 0.257 279 N C -2.223 173.293 175.510 0.010 0.000 1.108 279 N CA -1.958 51.088 53.050 -0.008 0.000 0.822 279 N CB 1.469 39.946 38.487 -0.018 0.000 1.199 279 N HN -0.230 nan 8.380 nan 0.000 0.529 280 P HA -0.026 nan 4.420 nan 0.000 0.222 280 P C 0.316 177.636 177.300 0.033 0.000 1.147 280 P CA 1.181 64.296 63.100 0.026 0.000 0.790 280 P CB 0.381 32.096 31.700 0.026 0.000 0.780 281 K N -0.931 119.489 120.400 0.034 0.000 2.374 281 K HA 0.273 4.811 4.320 0.364 0.000 0.196 281 K C 0.705 177.344 176.600 0.064 0.000 1.023 281 K CA -0.281 56.033 56.287 0.046 0.000 1.103 281 K CB 0.143 32.667 32.500 0.042 0.000 0.848 281 K HN 0.031 nan 8.250 nan 0.000 0.528 282 A N 1.771 124.624 122.820 0.055 0.000 2.546 282 A HA 0.108 4.647 4.320 0.364 0.000 0.243 282 A C 0.043 177.696 177.584 0.115 0.000 1.063 282 A CA 0.032 52.110 52.037 0.068 0.000 0.757 282 A CB -0.087 18.930 19.000 0.029 0.000 0.991 282 A HN 0.237 nan 8.150 nan 0.000 0.503 283 L N 2.690 124.024 121.223 0.184 0.000 2.350 283 L HA 0.345 4.903 4.340 0.364 0.000 0.275 283 L C 1.387 178.455 176.870 0.330 0.000 1.099 283 L CA -0.587 54.408 54.840 0.258 0.000 0.808 283 L CB 1.114 43.394 42.059 0.368 0.000 1.149 283 L HN 0.935 nan 8.230 nan 0.000 0.442 284 T N -0.914 113.792 114.554 0.253 0.000 2.726 284 T HA 0.068 4.636 4.350 0.364 0.000 0.294 284 T C 1.004 175.804 174.700 0.166 0.000 1.013 284 T CA -0.576 61.673 62.100 0.249 0.000 0.996 284 T CB 0.789 69.743 68.868 0.144 0.000 1.016 284 T HN 0.490 nan 8.240 nan 0.000 0.529 285 L N 0.524 121.662 121.223 -0.141 0.000 2.042 285 L HA -0.012 4.546 4.340 0.364 0.000 0.210 285 L C 2.227 178.871 176.870 -0.377 0.000 1.076 285 L CA 2.359 56.709 54.840 -0.817 0.000 0.749 285 L CB -1.266 40.288 42.059 -0.842 0.000 0.893 285 L HN 0.948 nan 8.230 nan 0.000 0.432 286 D N -1.319 118.958 120.400 -0.206 0.000 2.104 286 D HA -0.244 4.614 4.640 0.364 0.000 0.194 286 D C 2.138 178.309 176.300 -0.214 0.000 0.994 286 D CA 1.596 55.492 54.000 -0.174 0.000 0.830 286 D CB -0.012 40.775 40.800 -0.022 0.000 0.959 286 D HN 0.544 nan 8.370 nan 0.000 0.452 287 Q N -1.305 118.468 119.800 -0.047 0.000 2.123 287 Q HA -0.088 4.470 4.340 0.364 0.000 0.199 287 Q C 1.759 177.786 176.000 0.045 0.000 0.966 287 Q CA 1.109 56.915 55.803 0.005 0.000 0.845 287 Q CB -0.223 28.567 28.738 0.086 0.000 0.907 287 Q HN 0.497 nan 8.270 nan 0.000 0.439 288 W N 0.919 122.188 121.300 -0.052 0.000 2.381 288 W HA -0.110 4.768 4.660 0.363 0.000 0.301 288 W C 1.407 177.936 176.519 0.017 0.000 1.205 288 W CA 1.074 58.467 57.345 0.080 0.000 1.285 288 W CB -0.050 29.507 29.460 0.162 0.000 1.133 288 W HN 0.027 nan 8.180 nan 0.000 0.521 289 L N 0.363 121.532 121.223 -0.090 0.000 2.141 289 L HA -0.191 4.367 4.340 0.364 0.000 0.209 289 L C 2.471 179.060 176.870 -0.467 0.000 1.094 289 L CA 1.917 56.565 54.840 -0.320 0.000 0.763 289 L CB -0.818 41.002 42.059 -0.399 0.000 0.908 289 L HN 0.107 nan 8.230 nan 0.000 0.437 290 E N -0.364 119.499 120.200 -0.561 0.000 2.047 290 E HA -0.244 4.325 4.350 0.364 0.000 0.191 290 E C 2.214 178.695 176.600 -0.199 0.000 0.987 290 E CA 1.070 57.320 56.400 -0.250 0.000 0.799 290 E CB 0.127 29.747 29.700 -0.135 0.000 0.752 290 E HN 0.362 nan 8.360 nan 0.000 0.449 291 Q N -0.538 119.110 119.800 -0.252 0.000 2.230 291 Q HA -0.091 4.467 4.340 0.364 0.000 0.202 291 Q C 0.963 176.590 176.000 -0.622 0.000 0.963 291 Q CA 1.062 56.644 55.803 -0.368 0.000 0.866 291 Q CB 0.224 28.767 28.738 -0.326 0.000 0.931 291 Q HN 0.547 nan 8.270 nan 0.000 0.452 292 H N 0.276 119.045 119.070 -0.503 0.000 2.567 292 H HA 0.136 4.910 4.556 0.363 0.000 0.267 292 H C -0.039 175.094 175.328 -0.326 0.000 1.148 292 H CA -0.168 55.533 56.048 -0.579 0.000 1.031 292 H CB 0.643 29.660 29.762 -1.243 0.000 1.691 292 H HN 0.157 nan 8.280 nan 0.000 0.588 293 K N 0.417 120.745 120.400 -0.119 0.000 2.368 293 K HA 0.331 4.869 4.320 0.364 0.000 0.282 293 K C 0.731 177.344 176.600 0.021 0.000 1.035 293 K CA 0.558 56.861 56.287 0.028 0.000 0.973 293 K CB 1.380 33.876 32.500 -0.006 0.000 0.957 293 K HN 0.245 nan 8.250 nan 0.000 0.474 294 G N 3.249 112.107 108.800 0.096 0.000 2.481 294 G HA2 -0.238 3.940 3.960 0.364 0.000 0.200 294 G HA3 -0.238 3.940 3.960 0.364 0.000 0.200 294 G C 0.441 175.366 174.900 0.041 0.000 1.012 294 G CA 0.127 45.253 45.100 0.044 0.000 0.676 294 G HN 0.627 nan 8.290 nan 0.000 0.488 295 D N 0.703 121.119 120.400 0.026 0.000 2.218 295 D HA 0.122 4.980 4.640 0.364 0.000 0.204 295 D C 1.199 177.411 176.300 -0.146 0.000 0.976 295 D CA 0.667 54.626 54.000 -0.068 0.000 0.853 295 D CB -0.096 40.626 40.800 -0.130 0.000 0.939 295 D HN 0.441 nan 8.370 nan 0.000 0.481 296 F N 0.000 119.948 119.950 -0.003 0.000 2.286 296 F HA 0.000 4.745 4.527 0.363 0.000 0.279 296 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 296 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574