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 2r9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.906 176.870 0.060 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.094 42.059 0.058 0.000 0.961 2 P HA 0.139 nan 4.420 nan 0.000 0.267 2 P C -0.192 177.169 177.300 0.101 0.000 1.200 2 P CA -0.252 62.868 63.100 0.034 0.000 0.772 2 P CB 0.682 32.357 31.700 -0.042 0.000 0.855 3 D N -0.656 119.764 120.400 0.034 0.000 2.219 3 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 3 D C 0.578 176.922 176.300 0.073 0.000 0.970 3 D CA 1.202 55.231 54.000 0.049 0.000 0.851 3 D CB 0.106 40.899 40.800 -0.012 0.000 0.943 3 D HN 0.495 nan 8.370 nan 0.000 0.488 4 S N -1.163 114.474 115.700 -0.106 0.000 2.556 4 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 4 S C -0.885 173.347 174.600 -0.614 0.000 1.135 4 S CA -0.858 57.120 58.200 -0.371 0.000 0.858 4 S CB 2.690 65.754 63.200 -0.227 0.000 1.114 4 S HN -0.179 nan 8.310 nan 0.000 0.468 5 V N 1.343 120.705 119.914 -0.919 0.000 2.888 5 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 5 V C -1.674 174.109 176.094 -0.517 0.000 1.114 5 V CA -0.502 61.336 62.300 -0.770 0.000 0.940 5 V CB 2.156 33.422 31.823 -0.929 0.000 1.021 5 V HN 1.062 nan 8.190 nan 0.000 0.426 6 D N 1.800 121.931 120.400 -0.449 0.000 2.365 6 D HA 0.249 4.889 4.640 -0.000 0.000 0.235 6 D C -0.046 176.109 176.300 -0.241 0.000 1.368 6 D CA -0.433 53.427 54.000 -0.234 0.000 1.001 6 D CB 1.027 41.739 40.800 -0.146 0.000 1.364 6 D HN 0.494 nan 8.370 nan 0.000 0.577 7 W N 2.493 123.780 121.300 -0.020 0.000 2.611 7 W HA 0.033 4.693 4.660 -0.000 0.000 0.251 7 W C 2.168 178.692 176.519 0.007 0.000 1.265 7 W CA 0.034 57.380 57.345 0.001 0.000 1.295 7 W CB 0.239 29.716 29.460 0.029 0.000 1.129 7 W HN 0.286 nan 8.180 nan 0.000 0.630 8 R N 0.329 120.924 120.500 0.157 0.000 2.115 8 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 8 R C 1.617 177.950 176.300 0.054 0.000 1.111 8 R CA 1.374 57.532 56.100 0.096 0.000 0.976 8 R CB -0.355 29.945 30.300 0.001 0.000 0.870 8 R HN 0.323 nan 8.270 nan 0.000 0.445 9 E N 0.255 120.454 120.200 -0.002 0.000 2.338 9 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 9 E C 0.963 177.563 176.600 0.000 0.000 1.007 9 E CA 0.630 57.014 56.400 -0.027 0.000 0.849 9 E CB 0.266 29.915 29.700 -0.085 0.000 0.774 9 E HN 0.054 nan 8.360 nan 0.000 0.506 10 K N -0.341 120.091 120.400 0.053 0.000 2.397 10 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 10 K C 0.707 177.393 176.600 0.143 0.000 1.022 10 K CA 0.357 56.707 56.287 0.106 0.000 1.141 10 K CB 0.905 33.523 32.500 0.197 0.000 0.857 10 K HN 0.197 nan 8.250 nan 0.000 0.514 11 G N 1.097 109.969 108.800 0.119 0.000 2.249 11 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.273 11 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.273 11 G C 0.713 175.691 174.900 0.129 0.000 1.036 11 G CA 0.542 45.708 45.100 0.109 0.000 0.824 11 G HN 0.394 nan 8.290 nan 0.000 0.504 12 C N -0.341 119.066 119.300 0.179 0.000 2.855 12 C HA 0.513 4.973 4.460 -0.000 0.000 0.279 12 C C 1.037 176.100 174.990 0.122 0.000 1.270 12 C CA -0.067 59.039 59.018 0.146 0.000 1.702 12 C CB -0.495 27.352 27.740 0.177 0.000 1.949 12 C HN 0.420 nan 8.230 nan 0.000 0.618 13 V N 1.758 121.762 119.914 0.150 0.000 2.487 13 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 13 V C 0.530 176.708 176.094 0.140 0.000 1.028 13 V CA -0.272 62.120 62.300 0.154 0.000 0.860 13 V CB 1.728 33.684 31.823 0.222 0.000 0.991 13 V HN 0.449 nan 8.190 nan 0.000 0.427 14 T N 1.284 115.906 114.554 0.114 0.000 2.754 14 T HA 0.370 4.719 4.350 -0.000 0.000 0.286 14 T C 0.170 174.941 174.700 0.119 0.000 0.997 14 T CA -0.662 61.501 62.100 0.105 0.000 0.982 14 T CB 0.767 69.685 68.868 0.083 0.000 1.027 14 T HN 0.565 nan 8.240 nan 0.000 0.529 15 E N 0.413 120.686 120.200 0.122 0.000 2.437 15 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 15 E C -0.011 176.608 176.600 0.033 0.000 1.030 15 E CA -0.030 56.457 56.400 0.146 0.000 0.934 15 E CB 0.607 30.423 29.700 0.194 0.000 0.943 15 E HN 0.478 nan 8.360 nan 0.000 0.444 16 V N 4.319 124.160 119.914 -0.122 0.000 2.655 16 V HA -0.038 4.081 4.120 -0.000 0.000 0.300 16 V C 0.762 176.708 176.094 -0.248 0.000 1.044 16 V CA 0.327 62.421 62.300 -0.345 0.000 1.095 16 V CB 0.542 31.962 31.823 -0.672 0.000 0.952 16 V HN 0.424 nan 8.190 nan 0.000 0.485 17 K N 3.439 123.669 120.400 -0.283 0.000 2.139 17 K HA 0.423 4.743 4.320 -0.000 0.000 0.243 17 K C -0.944 175.457 176.600 -0.332 0.000 0.983 17 K CA -0.725 55.382 56.287 -0.301 0.000 0.890 17 K CB 1.720 33.906 32.500 -0.522 0.000 1.090 17 K HN 0.612 nan 8.250 nan 0.000 0.445 18 Y N 2.237 122.334 120.300 -0.339 0.000 2.388 18 Y HA 0.061 4.611 4.550 -0.000 0.000 0.328 18 Y C 1.343 177.135 175.900 -0.180 0.000 0.963 18 Y CA -0.270 57.723 58.100 -0.179 0.000 1.240 18 Y CB 1.050 39.514 38.460 0.006 0.000 1.118 18 Y HN 0.609 nan 8.280 nan 0.000 0.484 19 Q N 4.537 123.999 119.800 -0.563 0.000 2.378 19 Q HA 0.246 4.586 4.340 -0.000 0.000 0.205 19 Q C 1.126 177.136 176.000 0.017 0.000 0.954 19 Q CA 0.761 56.448 55.803 -0.193 0.000 0.901 19 Q CB 0.137 28.837 28.738 -0.064 0.000 0.981 19 Q HN 0.941 nan 8.270 nan 0.000 0.483 20 G N 1.145 109.588 108.800 -0.595 0.000 2.552 20 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 20 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 20 G C 0.189 175.000 174.900 -0.148 0.000 1.234 20 G CA 0.142 45.039 45.100 -0.338 0.000 0.944 20 G HN 0.338 nan 8.290 nan 0.000 0.568 21 S N -0.357 115.326 115.700 -0.029 0.000 2.743 21 S HA 0.321 4.790 4.470 -0.000 0.000 0.230 21 S C 0.481 175.092 174.600 0.018 0.000 0.950 21 S CA 0.620 58.805 58.200 -0.025 0.000 0.976 21 S CB -0.606 62.585 63.200 -0.014 0.000 0.779 21 S HN 1.067 nan 8.310 nan 0.000 0.487 22 c N 1.652 120.296 118.600 0.073 0.000 2.322 22 c HA 0.715 5.284 4.570 -0.000 0.000 0.324 22 c C 1.226 175.418 174.090 0.171 0.000 1.284 22 c CA -0.862 55.538 56.329 0.119 0.000 1.606 22 c CB -0.245 42.353 42.510 0.146 0.000 2.251 22 c HN 0.477 nan 8.230 nan 0.000 0.502 23 G N 4.546 113.440 108.800 0.155 0.000 3.102 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 23 G C 0.726 175.790 174.900 0.273 0.000 0.788 23 G CA 0.454 45.673 45.100 0.198 0.000 2.029 23 G HN 1.345 nan 8.290 nan 0.000 0.608 24 A N 0.386 123.323 122.820 0.195 0.000 2.460 24 A HA 0.216 4.536 4.320 -0.000 0.000 0.258 24 A C 2.209 179.667 177.584 -0.210 0.000 1.300 24 A CA 0.539 52.507 52.037 -0.116 0.000 0.913 24 A CB -0.783 18.156 19.000 -0.101 0.000 1.031 24 A HN 0.959 nan 8.150 nan 0.000 0.512 25 C N -0.916 118.416 119.300 0.054 0.000 2.401 25 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 25 C C 2.520 177.414 174.990 -0.160 0.000 1.233 25 C CA 0.988 59.978 59.018 -0.046 0.000 1.753 25 C CB -1.927 25.677 27.740 -0.227 0.000 2.029 25 C HN 0.861 nan 8.230 nan 0.000 0.478 26 W N 2.579 123.765 121.300 -0.189 0.000 2.342 26 W HA 0.005 4.665 4.660 -0.000 0.000 0.297 26 W C 2.246 178.608 176.519 -0.262 0.000 1.213 26 W CA 1.490 58.691 57.345 -0.240 0.000 1.251 26 W CB -1.613 27.685 29.460 -0.270 0.000 1.136 26 W HN 0.494 nan 8.180 nan 0.000 0.526 27 A N 0.770 122.788 122.820 -1.336 0.000 1.898 27 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 27 A C 1.940 179.035 177.584 -0.815 0.000 1.181 27 A CA 1.407 52.653 52.037 -1.319 0.000 0.620 27 A CB -1.401 16.543 19.000 -1.760 0.000 0.819 27 A HN 0.235 nan 8.150 nan 0.000 0.442 28 F N -0.135 119.494 119.950 -0.535 0.000 2.186 28 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 28 F C 2.968 178.607 175.800 -0.269 0.000 1.090 28 F CA 1.405 59.178 58.000 -0.378 0.000 1.307 28 F CB -0.194 38.578 39.000 -0.380 0.000 1.019 28 F HN 0.278 nan 8.300 nan 0.000 0.489 29 S N 0.106 115.744 115.700 -0.103 0.000 2.356 29 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 29 S C 2.328 176.905 174.600 -0.038 0.000 1.032 29 S CA 1.259 59.413 58.200 -0.076 0.000 1.005 29 S CB -0.584 62.557 63.200 -0.098 0.000 0.867 29 S HN 0.298 nan 8.310 nan 0.000 0.449 30 A N 1.402 124.141 122.820 -0.135 0.000 1.883 30 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 30 A C 2.486 180.130 177.584 0.100 0.000 1.186 30 A CA 2.252 54.233 52.037 -0.093 0.000 0.624 30 A CB -1.386 17.386 19.000 -0.381 0.000 0.822 30 A HN 1.018 nan 8.150 nan 0.000 0.444 31 V N -1.715 118.167 119.914 -0.053 0.000 2.427 31 V HA -0.026 4.093 4.120 -0.000 0.000 0.248 31 V C 2.355 178.469 176.094 0.034 0.000 1.051 31 V CA 1.995 64.287 62.300 -0.014 0.000 1.048 31 V CB -1.820 29.939 31.823 -0.107 0.000 0.666 31 V HN 0.425 nan 8.190 nan 0.000 0.456 32 G N 0.164 108.983 108.800 0.033 0.000 2.440 32 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 32 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 32 G C 1.741 176.670 174.900 0.048 0.000 1.154 32 G CA 1.375 46.501 45.100 0.043 0.000 0.767 32 G HN 0.888 nan 8.290 nan 0.000 0.552 33 A N 0.318 123.193 122.820 0.091 0.000 1.877 33 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 33 A C 2.349 179.943 177.584 0.016 0.000 1.186 33 A CA 1.657 53.741 52.037 0.078 0.000 0.620 33 A CB -0.467 18.663 19.000 0.217 0.000 0.822 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 L N 0.116 121.377 121.223 0.063 0.000 2.141 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 34 L C 2.126 178.994 176.870 -0.002 0.000 1.094 34 L CA 2.115 56.963 54.840 0.012 0.000 0.763 34 L CB -0.650 41.447 42.059 0.063 0.000 0.908 34 L HN 0.520 nan 8.230 nan 0.000 0.437 35 E N -0.619 119.589 120.200 0.013 0.000 2.118 35 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 35 E C 2.190 178.782 176.600 -0.013 0.000 0.992 35 E CA 1.214 57.621 56.400 0.012 0.000 0.804 35 E CB -0.279 29.439 29.700 0.029 0.000 0.741 35 E HN 0.644 nan 8.360 nan 0.000 0.458 36 A N 1.095 123.883 122.820 -0.053 0.000 1.873 36 A HA -0.211 4.108 4.320 -0.000 0.000 0.215 36 A C 2.113 179.614 177.584 -0.138 0.000 1.186 36 A CA 1.134 53.097 52.037 -0.123 0.000 0.616 36 A CB -0.278 18.565 19.000 -0.261 0.000 0.823 36 A HN 0.094 nan 8.150 nan 0.000 0.442 37 Q N -0.788 118.936 119.800 -0.126 0.000 2.084 37 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 37 Q C 2.097 178.067 176.000 -0.051 0.000 0.978 37 Q CA 1.403 57.147 55.803 -0.100 0.000 0.844 37 Q CB -0.736 27.952 28.738 -0.083 0.000 0.898 37 Q HN 0.589 nan 8.270 nan 0.000 0.426 38 L N 1.372 122.578 121.223 -0.029 0.000 2.046 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 38 L C 2.280 179.152 176.870 0.003 0.000 1.077 38 L CA 1.952 56.790 54.840 -0.004 0.000 0.747 38 L CB -0.528 41.538 42.059 0.011 0.000 0.896 38 L HN 0.025 nan 8.230 nan 0.000 0.432 39 K N -0.171 120.230 120.400 0.001 0.000 2.026 39 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 39 K C 1.993 178.604 176.600 0.018 0.000 1.048 39 K CA 1.903 58.201 56.287 0.018 0.000 0.929 39 K CB -0.709 31.809 32.500 0.029 0.000 0.713 39 K HN 0.433 nan 8.250 nan 0.000 0.439 40 L N 0.598 121.818 121.223 -0.005 0.000 2.079 40 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 40 L C 2.738 179.615 176.870 0.011 0.000 1.081 40 L CA 1.617 56.460 54.840 0.004 0.000 0.752 40 L CB -0.416 41.618 42.059 -0.040 0.000 0.896 40 L HN 0.301 nan 8.230 nan 0.000 0.433 41 K N -0.338 120.064 120.400 0.002 0.000 2.098 41 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 41 K C 1.951 178.560 176.600 0.015 0.000 1.051 41 K CA 1.719 58.011 56.287 0.008 0.000 0.957 41 K CB 0.167 32.668 32.500 0.002 0.000 0.738 41 K HN 0.365 nan 8.250 nan 0.000 0.447 42 T N -4.117 110.448 114.554 0.018 0.000 3.001 42 T HA 0.227 4.577 4.350 -0.000 0.000 0.251 42 T C 1.246 175.962 174.700 0.026 0.000 1.040 42 T CA 0.662 62.776 62.100 0.022 0.000 0.985 42 T CB 0.667 69.549 68.868 0.024 0.000 1.011 42 T HN 0.359 nan 8.240 nan 0.000 0.509 43 G N 1.542 110.360 108.800 0.030 0.000 2.176 43 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.253 43 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.253 43 G C -0.089 174.834 174.900 0.037 0.000 0.979 43 G CA 0.153 45.274 45.100 0.035 0.000 0.641 43 G HN 0.669 nan 8.290 nan 0.000 0.530 44 K N -0.129 120.292 120.400 0.035 0.000 2.244 44 K HA 0.629 4.949 4.320 -0.000 0.000 0.260 44 K C -0.780 175.845 176.600 0.041 0.000 0.951 44 K CA -0.995 55.315 56.287 0.038 0.000 0.826 44 K CB 2.370 34.892 32.500 0.037 0.000 1.108 44 K HN 0.094 nan 8.250 nan 0.000 0.433 45 L N 4.114 125.365 121.223 0.047 0.000 2.260 45 L HA 0.302 4.641 4.340 -0.000 0.000 0.289 45 L C -1.224 175.678 176.870 0.052 0.000 1.057 45 L CA -0.273 54.598 54.840 0.052 0.000 0.811 45 L CB 1.113 43.208 42.059 0.061 0.000 1.184 45 L HN 0.325 nan 8.230 nan 0.000 0.429 46 V N 3.910 123.855 119.914 0.050 0.000 2.623 46 V HA 0.429 4.548 4.120 -0.000 0.000 0.304 46 V C 0.088 176.214 176.094 0.054 0.000 1.054 46 V CA -0.708 61.624 62.300 0.053 0.000 0.882 46 V CB 1.903 33.758 31.823 0.052 0.000 1.002 46 V HN 0.775 nan 8.190 nan 0.000 0.424 47 S N 5.193 120.928 115.700 0.058 0.000 2.549 47 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 47 S C -0.126 174.503 174.600 0.048 0.000 1.321 47 S CA -0.269 57.965 58.200 0.057 0.000 1.054 47 S CB 0.321 63.563 63.200 0.069 0.000 0.899 47 S HN 0.468 nan 8.310 nan 0.000 0.497 48 L N 1.784 123.025 121.223 0.030 0.000 2.352 48 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 48 L C 0.757 177.607 176.870 -0.033 0.000 1.034 48 L CA -0.676 54.174 54.840 0.016 0.000 0.806 48 L CB 1.228 43.296 42.059 0.015 0.000 1.244 48 L HN 0.503 nan 8.230 nan 0.000 0.447 49 S N 0.576 116.249 115.700 -0.045 0.000 2.423 49 S HA 0.239 4.709 4.470 -0.000 0.000 0.302 49 S C 0.945 175.364 174.600 -0.302 0.000 1.143 49 S CA -0.124 57.994 58.200 -0.136 0.000 1.080 49 S CB 0.722 63.841 63.200 -0.135 0.000 1.081 49 S HN 0.676 nan 8.310 nan 0.000 0.522 50 A N 4.546 127.115 122.820 -0.418 0.000 1.969 50 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 50 A C 2.059 179.299 177.584 -0.573 0.000 1.169 50 A CA 1.394 52.991 52.037 -0.732 0.000 0.635 50 A CB -0.629 17.443 19.000 -1.547 0.000 0.810 50 A HN 0.752 nan 8.150 nan 0.000 0.445 51 Q N 0.561 120.149 119.800 -0.353 0.000 2.124 51 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 51 Q C 1.789 177.417 176.000 -0.621 0.000 0.977 51 Q CA 2.124 57.736 55.803 -0.319 0.000 0.850 51 Q CB -0.666 27.969 28.738 -0.172 0.000 0.901 51 Q HN 0.817 nan 8.270 nan 0.000 0.429 52 N N -1.219 116.925 118.700 -0.926 0.000 2.094 52 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 52 N C 1.549 176.799 175.510 -0.434 0.000 1.023 52 N CA 1.259 53.819 53.050 -0.818 0.000 0.857 52 N CB -0.075 38.161 38.487 -0.418 0.000 1.013 52 N HN 0.276 nan 8.380 nan 0.000 0.426 53 L N -0.013 120.947 121.223 -0.438 0.000 2.027 53 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 53 L C 2.358 179.056 176.870 -0.287 0.000 1.074 53 L CA 0.616 55.194 54.840 -0.436 0.000 0.745 53 L CB -0.473 41.270 42.059 -0.526 0.000 0.898 53 L HN 0.101 nan 8.230 nan 0.000 0.433 54 V N 0.146 119.865 119.914 -0.325 0.000 2.287 54 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 54 V C 2.009 178.097 176.094 -0.010 0.000 1.053 54 V CA 2.085 64.341 62.300 -0.074 0.000 1.027 54 V CB -0.483 31.275 31.823 -0.108 0.000 0.646 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 D N -1.367 118.987 120.400 -0.075 0.000 2.234 55 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 55 D C 1.866 178.157 176.300 -0.015 0.000 0.962 55 D CA 1.339 55.343 54.000 0.005 0.000 0.855 55 D CB -0.032 40.838 40.800 0.117 0.000 0.951 55 D HN 0.515 nan 8.370 nan 0.000 0.500 56 c N -0.740 117.770 118.600 -0.151 0.000 2.800 56 c HA 0.199 4.769 4.570 -0.000 0.000 0.379 56 c C 1.461 175.265 174.090 -0.477 0.000 1.304 56 c CA -0.516 55.669 56.329 -0.241 0.000 1.960 56 c CB -0.107 42.273 42.510 -0.216 0.000 2.599 56 c HN 0.120 nan 8.230 nan 0.000 0.578 57 S N 2.144 117.415 115.700 -0.714 0.000 3.869 57 S HA 0.305 4.775 4.470 -0.000 0.000 0.241 57 S C 0.741 175.302 174.600 -0.064 0.000 1.363 57 S CA 0.172 58.029 58.200 -0.571 0.000 0.894 57 S CB -0.536 62.321 63.200 -0.571 0.000 1.519 57 S HN 0.718 nan 8.310 nan 0.000 0.470 58 T N 1.899 116.501 114.554 0.080 0.000 2.292 58 T HA 0.392 4.742 4.350 -0.000 0.000 0.205 58 T C 1.173 175.904 174.700 0.052 0.000 0.863 58 T CA -0.282 61.845 62.100 0.045 0.000 1.243 58 T CB -0.528 68.356 68.868 0.026 0.000 3.036 58 T HN 0.300 nan 8.240 nan 0.000 0.446 59 E N 1.005 121.213 120.200 0.013 0.000 2.086 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 59 E C 2.066 178.636 176.600 -0.050 0.000 1.012 59 E CA 1.506 57.893 56.400 -0.021 0.000 0.812 59 E CB -0.295 29.392 29.700 -0.022 0.000 0.743 59 E HN 0.620 nan 8.360 nan 0.000 0.453 60 K N -0.383 119.972 120.400 -0.075 0.000 2.280 60 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 60 K C 0.597 176.906 176.600 -0.486 0.000 1.047 60 K CA 1.085 57.213 56.287 -0.265 0.000 0.942 60 K CB 0.020 32.331 32.500 -0.316 0.000 0.739 60 K HN 0.265 nan 8.250 nan 0.000 0.457 61 Y N -0.613 119.680 120.300 -0.012 0.000 2.555 61 Y HA 0.234 4.784 4.550 -0.000 0.000 0.259 61 Y C 1.157 177.044 175.900 -0.021 0.000 1.179 61 Y CA 0.148 58.241 58.100 -0.012 0.000 1.230 61 Y CB 1.073 39.529 38.460 -0.006 0.000 1.146 61 Y HN 0.232 nan 8.280 nan 0.000 0.526 62 G N 0.638 109.454 108.800 0.028 0.000 2.168 62 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 62 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 62 G C -0.056 174.823 174.900 -0.035 0.000 0.997 62 G CA 0.122 45.249 45.100 0.046 0.000 0.708 62 G HN 0.311 nan 8.290 nan 0.000 0.520 63 N N -0.165 118.442 118.700 -0.155 0.000 2.489 63 N HA 0.576 5.316 4.740 -0.000 0.000 0.284 63 N C 0.619 175.932 175.510 -0.327 0.000 1.158 63 N CA -0.345 52.427 53.050 -0.463 0.000 0.965 63 N CB 1.075 39.146 38.487 -0.694 0.000 1.195 63 N HN 0.293 nan 8.380 nan 0.000 0.506 64 K N 0.379 120.541 120.400 -0.396 0.000 2.792 64 K HA 0.275 4.595 4.320 -0.000 0.000 0.207 64 K C 0.815 177.374 176.600 -0.068 0.000 1.103 64 K CA -0.374 55.799 56.287 -0.191 0.000 1.048 64 K CB 0.538 32.926 32.500 -0.185 0.000 0.777 64 K HN 0.792 nan 8.250 nan 0.000 0.468 65 G N 1.283 110.108 108.800 0.042 0.000 2.660 65 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.321 65 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.321 65 G C 1.070 176.144 174.900 0.289 0.000 1.246 65 G CA 0.575 45.820 45.100 0.241 0.000 1.000 65 G HN 0.401 nan 8.290 nan 0.000 0.550 66 c N 1.170 119.864 118.600 0.156 0.000 2.485 66 c HA 0.160 4.730 4.570 -0.000 0.000 0.283 66 c C 2.126 176.281 174.090 0.108 0.000 1.478 66 c CA 1.210 57.624 56.329 0.141 0.000 1.741 66 c CB -1.933 40.622 42.510 0.074 0.000 1.675 66 c HN 0.566 nan 8.230 nan 0.000 0.573 67 N N 0.023 118.759 118.700 0.060 0.000 2.214 67 N HA 0.384 5.124 4.740 -0.000 0.000 0.214 67 N C 0.351 175.814 175.510 -0.078 0.000 1.132 67 N CA 0.538 53.584 53.050 -0.006 0.000 0.856 67 N CB 0.482 38.947 38.487 -0.037 0.000 1.020 67 N HN 0.510 nan 8.380 nan 0.000 0.509 68 G N -1.290 107.474 108.800 -0.061 0.000 2.539 68 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 68 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 68 G C -0.527 173.767 174.900 -1.010 0.000 1.258 68 G CA -0.703 44.201 45.100 -0.326 0.000 0.846 68 G HN 0.378 nan 8.290 nan 0.000 0.647 69 G N -1.132 106.665 108.800 -1.673 0.000 2.554 69 G HA2 0.830 4.789 3.960 -0.000 0.000 0.306 69 G HA3 0.830 4.789 3.960 -0.000 0.000 0.306 69 G C -1.591 172.410 174.900 -1.498 0.000 1.320 69 G CA -0.665 43.072 45.100 -2.272 0.000 0.800 69 G HN 1.063 nan 8.290 nan 0.000 0.481 70 F N -0.272 119.271 119.950 -0.679 0.000 2.551 70 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 70 F C 1.220 176.897 175.800 -0.205 0.000 1.089 70 F CA -0.920 56.889 58.000 -0.317 0.000 0.915 70 F CB 2.585 41.403 39.000 -0.304 0.000 1.186 70 F HN 0.294 nan 8.300 nan 0.000 0.456 71 M N 0.483 120.051 119.600 -0.052 0.000 2.156 71 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 71 M C 2.322 178.125 176.300 -0.828 0.000 1.067 71 M CA 1.945 56.988 55.300 -0.429 0.000 1.131 71 M CB -0.686 31.682 32.600 -0.386 0.000 1.368 71 M HN 0.798 nan 8.290 nan 0.000 0.416 72 T N -2.521 111.753 114.554 -0.468 0.000 2.746 72 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 72 T C 1.893 176.258 174.700 -0.559 0.000 1.039 72 T CA 1.944 63.686 62.100 -0.597 0.000 1.142 72 T CB -1.370 67.279 68.868 -0.366 0.000 0.866 72 T HN 0.540 nan 8.240 nan 0.000 0.444 73 T N 0.122 114.537 114.554 -0.232 0.000 2.951 73 T HA 0.299 4.648 4.350 -0.000 0.000 0.268 73 T C 2.271 176.932 174.700 -0.066 0.000 1.073 73 T CA 0.869 62.958 62.100 -0.018 0.000 1.134 73 T CB -0.685 68.271 68.868 0.146 0.000 0.884 73 T HN 0.517 nan 8.240 nan 0.000 0.479 74 A N 1.101 123.826 122.820 -0.158 0.000 1.898 74 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 74 A C 1.969 179.500 177.584 -0.087 0.000 1.181 74 A CA 1.122 53.090 52.037 -0.115 0.000 0.620 74 A CB -1.029 17.919 19.000 -0.087 0.000 0.819 74 A HN 0.462 nan 8.150 nan 0.000 0.442 75 F N -0.067 119.806 119.950 -0.129 0.000 2.095 75 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 75 F C 2.557 178.326 175.800 -0.053 0.000 1.104 75 F CA 1.618 59.543 58.000 -0.125 0.000 1.232 75 F CB -1.139 37.705 39.000 -0.259 0.000 0.987 75 F HN 0.296 nan 8.300 nan 0.000 0.475 76 Q N -0.420 119.458 119.800 0.129 0.000 2.124 76 Q HA -0.252 4.087 4.340 -0.000 0.000 0.202 76 Q C 2.142 178.190 176.000 0.080 0.000 0.977 76 Q CA 1.687 57.633 55.803 0.237 0.000 0.850 76 Q CB -0.920 28.038 28.738 0.366 0.000 0.901 76 Q HN 0.544 nan 8.270 nan 0.000 0.429 77 Y N 0.004 120.085 120.300 -0.365 0.000 2.165 77 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 77 Y C 1.637 177.379 175.900 -0.265 0.000 1.155 77 Y CA 1.878 59.564 58.100 -0.690 0.000 1.164 77 Y CB -0.251 37.555 38.460 -1.090 0.000 0.978 77 Y HN 0.170 nan 8.280 nan 0.000 0.513 78 I N -0.034 120.338 120.570 -0.331 0.000 2.286 78 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 78 I C 2.314 178.271 176.117 -0.266 0.000 1.115 78 I CA 1.485 62.576 61.300 -0.349 0.000 1.392 78 I CB -0.418 37.563 38.000 -0.032 0.000 1.065 78 I HN 0.280 nan 8.210 nan 0.000 0.418 79 I N 0.719 121.222 120.570 -0.112 0.000 2.163 79 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 79 I C 2.148 178.210 176.117 -0.093 0.000 1.081 79 I CA 1.440 62.710 61.300 -0.050 0.000 1.353 79 I CB -0.530 37.501 38.000 0.051 0.000 1.054 79 I HN 0.208 nan 8.210 nan 0.000 0.407 80 D N 0.650 120.999 120.400 -0.085 0.000 2.123 80 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 80 D C 1.838 178.038 176.300 -0.167 0.000 0.992 80 D CA 1.386 55.353 54.000 -0.055 0.000 0.833 80 D CB -0.576 40.277 40.800 0.088 0.000 0.954 80 D HN 0.249 nan 8.370 nan 0.000 0.455 81 N N 0.387 118.843 118.700 -0.406 0.000 2.459 81 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 81 N C -0.082 175.215 175.510 -0.353 0.000 1.046 81 N CA 0.421 53.154 53.050 -0.528 0.000 0.904 81 N CB 0.081 37.873 38.487 -1.159 0.000 0.964 81 N HN -0.006 nan 8.380 nan 0.000 0.444 82 K N -2.269 117.986 120.400 -0.241 0.000 3.281 82 K HA -0.144 4.176 4.320 -0.000 0.000 0.295 82 K C -0.020 176.530 176.600 -0.083 0.000 1.233 82 K CA 0.489 56.706 56.287 -0.117 0.000 0.866 82 K CB -1.782 30.687 32.500 -0.052 0.000 1.265 82 K HN 0.438 nan 8.250 nan 0.000 0.482 83 G N -0.056 108.640 108.800 -0.174 0.000 2.328 83 G HA2 0.471 4.431 3.960 -0.000 0.000 0.299 83 G HA3 0.471 4.431 3.960 -0.000 0.000 0.299 83 G C -1.952 172.919 174.900 -0.048 0.000 1.435 83 G CA -0.581 44.506 45.100 -0.023 0.000 0.865 83 G HN 0.139 nan 8.290 nan 0.000 0.601 84 I N 0.249 120.929 120.570 0.184 0.000 2.656 84 I HA 0.425 4.594 4.170 -0.000 0.000 0.292 84 I C -1.155 175.165 176.117 0.339 0.000 1.144 84 I CA -0.950 60.512 61.300 0.270 0.000 1.038 84 I CB 2.058 40.140 38.000 0.136 0.000 1.244 84 I HN 0.491 nan 8.210 nan 0.000 0.420 85 D N 4.287 124.929 120.400 0.402 0.000 2.358 85 D HA 0.227 4.867 4.640 -0.000 0.000 0.244 85 D C -0.026 176.382 176.300 0.180 0.000 1.163 85 D CA 0.095 54.268 54.000 0.288 0.000 0.945 85 D CB 1.391 42.406 40.800 0.359 0.000 1.152 85 D HN 0.565 nan 8.370 nan 0.000 0.451 86 S N -0.350 115.442 115.700 0.154 0.000 2.593 86 S HA 0.013 4.482 4.470 -0.000 0.000 0.269 86 S C 0.883 175.538 174.600 0.091 0.000 1.334 86 S CA -0.559 57.702 58.200 0.102 0.000 1.015 86 S CB 1.394 64.647 63.200 0.089 0.000 0.912 86 S HN 0.420 nan 8.310 nan 0.000 0.541 87 D N 1.982 122.422 120.400 0.067 0.000 2.117 87 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 87 D C 2.046 178.394 176.300 0.079 0.000 0.987 87 D CA 1.764 55.806 54.000 0.071 0.000 0.829 87 D CB -0.521 40.321 40.800 0.070 0.000 0.961 87 D HN 0.719 nan 8.370 nan 0.000 0.460 88 A N -0.107 122.747 122.820 0.056 0.000 1.972 88 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 88 A C 2.299 179.867 177.584 -0.027 0.000 1.169 88 A CA 2.310 54.363 52.037 0.027 0.000 0.635 88 A CB -0.778 18.235 19.000 0.021 0.000 0.810 88 A HN 0.397 nan 8.150 nan 0.000 0.446 89 S N -3.383 112.286 115.700 -0.051 0.000 2.478 89 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 89 S C 0.386 174.900 174.600 -0.143 0.000 1.008 89 S CA 0.517 58.570 58.200 -0.245 0.000 0.928 89 S CB -0.142 62.859 63.200 -0.332 0.000 0.781 89 S HN 0.508 nan 8.310 nan 0.000 0.518 90 Y N 2.880 123.119 120.300 -0.102 0.000 2.544 90 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 90 Y C -3.101 172.799 175.900 -0.000 0.000 1.089 90 Y CA -3.558 54.514 58.100 -0.046 0.000 1.230 90 Y CB 0.812 39.275 38.460 0.005 0.000 1.101 90 Y HN 0.087 nan 8.280 nan 0.000 0.641 91 P HA 0.015 nan 4.420 nan 0.000 0.269 91 P C -0.848 176.582 177.300 0.217 0.000 1.215 91 P CA 0.191 63.402 63.100 0.185 0.000 0.780 91 P CB 0.744 32.513 31.700 0.114 0.000 0.898 92 Y N 2.550 122.900 120.300 0.083 0.000 2.359 92 Y HA 0.134 4.684 4.550 -0.000 0.000 0.334 92 Y C 1.103 177.059 175.900 0.094 0.000 1.058 92 Y CA 0.375 58.519 58.100 0.074 0.000 1.244 92 Y CB 0.623 39.168 38.460 0.141 0.000 1.187 92 Y HN 0.195 nan 8.280 nan 0.000 0.510 93 K N 4.755 124.867 120.400 -0.481 0.000 2.402 93 K HA 0.321 4.641 4.320 -0.000 0.000 0.204 93 K C 0.573 176.867 176.600 -0.511 0.000 1.056 93 K CA 0.450 56.526 56.287 -0.352 0.000 1.069 93 K CB 0.259 32.669 32.500 -0.150 0.000 0.888 93 K HN 0.792 nan 8.250 nan 0.000 0.546 94 A N 1.508 123.656 122.820 -1.120 0.000 2.783 94 A HA -0.236 4.084 4.320 -0.000 0.000 0.292 94 A C 0.066 177.504 177.584 -0.243 0.000 1.495 94 A CA 1.377 53.034 52.037 -0.634 0.000 0.787 94 A CB -2.003 16.853 19.000 -0.240 0.000 1.017 94 A HN 0.360 nan 8.150 nan 0.000 0.516 95 M N -0.710 118.757 119.600 -0.222 0.000 2.569 95 M HA 0.381 4.861 4.480 -0.000 0.000 0.279 95 M C -1.280 174.986 176.300 -0.057 0.000 1.253 95 M CA -0.840 54.403 55.300 -0.094 0.000 0.867 95 M CB 1.606 34.162 32.600 -0.074 0.000 1.727 95 M HN 0.216 nan 8.290 nan 0.000 0.467 96 D N 2.647 123.037 120.400 -0.017 0.000 2.312 96 D HA 0.336 4.976 4.640 -0.000 0.000 0.252 96 D C -0.700 175.606 176.300 0.011 0.000 1.150 96 D CA 0.297 54.301 54.000 0.007 0.000 0.870 96 D CB 1.137 41.946 40.800 0.014 0.000 1.153 96 D HN 0.452 nan 8.370 nan 0.000 0.457 97 Q N 1.093 120.911 119.800 0.031 0.000 2.528 97 Q HA 0.384 4.724 4.340 -0.000 0.000 0.289 97 Q C -0.442 175.597 176.000 0.065 0.000 1.091 97 Q CA -0.985 54.846 55.803 0.046 0.000 0.797 97 Q CB 2.192 30.972 28.738 0.070 0.000 1.466 97 Q HN 0.099 nan 8.270 nan 0.000 0.436 98 K N 0.317 120.753 120.400 0.061 0.000 2.355 98 K HA 0.116 4.436 4.320 -0.000 0.000 0.270 98 K C -0.324 176.345 176.600 0.114 0.000 1.003 98 K CA -0.269 56.059 56.287 0.069 0.000 0.957 98 K CB 0.579 33.108 32.500 0.049 0.000 0.939 98 K HN 0.486 nan 8.250 nan 0.000 0.482 99 c N 3.175 121.852 118.600 0.128 0.000 2.633 99 c HA 0.028 4.597 4.570 -0.000 0.000 0.415 99 c C 0.436 174.646 174.090 0.200 0.000 1.393 99 c CA 0.066 56.514 56.329 0.200 0.000 1.700 99 c CB -0.928 41.689 42.510 0.178 0.000 2.541 99 c HN 0.763 nan 8.230 nan 0.000 0.603 100 Q N 3.634 123.588 119.800 0.256 0.000 2.141 100 Q HA 0.149 4.489 4.340 -0.000 0.000 0.248 100 Q C -0.658 175.394 176.000 0.087 0.000 0.834 100 Q CA -0.305 55.509 55.803 0.019 0.000 1.096 100 Q CB 0.388 28.933 28.738 -0.321 0.000 1.189 100 Q HN 0.889 nan 8.270 nan 0.000 0.471 101 Y N 1.846 122.316 120.300 0.283 0.000 2.712 101 Y HA 0.022 4.572 4.550 -0.000 0.000 0.333 101 Y C -0.335 175.674 175.900 0.181 0.000 1.225 101 Y CA 0.517 58.807 58.100 0.317 0.000 1.499 101 Y CB 0.526 39.176 38.460 0.317 0.000 1.288 101 Y HN 0.018 nan 8.280 nan 0.000 0.575 102 D N 3.602 123.576 120.400 -0.710 0.000 2.736 102 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 102 D C 0.408 176.215 176.300 -0.822 0.000 1.304 102 D CA 0.089 53.765 54.000 -0.541 0.000 0.934 102 D CB 1.675 42.358 40.800 -0.195 0.000 1.382 102 D HN 0.640 nan 8.370 nan 0.000 0.571 103 S N 3.378 118.713 115.700 -0.609 0.000 2.469 103 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 103 S C 1.598 176.055 174.600 -0.239 0.000 0.998 103 S CA 0.875 58.902 58.200 -0.289 0.000 0.957 103 S CB -0.057 63.154 63.200 0.018 0.000 0.764 103 S HN 0.559 nan 8.310 nan 0.000 0.514 104 K N 0.406 120.576 120.400 -0.382 0.000 2.283 104 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 104 K C 0.573 176.886 176.600 -0.479 0.000 1.048 104 K CA 1.081 57.090 56.287 -0.464 0.000 0.948 104 K CB -0.198 31.897 32.500 -0.676 0.000 0.742 104 K HN 0.667 nan 8.250 nan 0.000 0.458 105 Y N 0.472 120.703 120.300 -0.115 0.000 2.555 105 Y HA 0.202 4.752 4.550 -0.000 0.000 0.259 105 Y C 0.209 176.099 175.900 -0.018 0.000 1.179 105 Y CA -0.922 57.142 58.100 -0.060 0.000 1.230 105 Y CB 0.431 38.855 38.460 -0.060 0.000 1.146 105 Y HN -0.078 nan 8.280 nan 0.000 0.526 106 R N 1.536 122.081 120.500 0.075 0.000 2.538 106 R HA 0.188 4.528 4.340 -0.000 0.000 0.282 106 R C 0.646 177.023 176.300 0.128 0.000 1.009 106 R CA 0.796 56.983 56.100 0.143 0.000 1.063 106 R CB 0.630 31.018 30.300 0.147 0.000 0.945 106 R HN 0.320 nan 8.270 nan 0.000 0.414 107 A N 3.279 126.180 122.820 0.134 0.000 2.456 107 A HA 0.466 4.786 4.320 -0.000 0.000 0.237 107 A C -0.221 177.410 177.584 0.079 0.000 1.217 107 A CA 0.517 52.614 52.037 0.098 0.000 0.962 107 A CB 0.618 19.675 19.000 0.096 0.000 1.079 107 A HN 0.788 nan 8.150 nan 0.000 0.536 108 A N -1.011 121.861 122.820 0.086 0.000 2.601 108 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 108 A C -0.334 177.283 177.584 0.055 0.000 1.075 108 A CA 0.200 52.273 52.037 0.060 0.000 0.671 108 A CB 0.422 19.452 19.000 0.050 0.000 1.277 108 A HN 0.857 nan 8.150 nan 0.000 0.417 109 T N -2.624 111.948 114.554 0.029 0.000 2.864 109 T HA 0.732 5.082 4.350 -0.000 0.000 0.289 109 T C -0.699 174.000 174.700 -0.002 0.000 1.082 109 T CA -0.556 61.550 62.100 0.010 0.000 1.009 109 T CB 1.236 70.107 68.868 0.006 0.000 1.234 109 T HN 2.000 nan 8.240 nan 0.000 0.526 110 C N 1.216 120.508 119.300 -0.013 0.000 2.686 110 C HA 0.752 5.212 4.460 -0.000 0.000 0.318 110 C C 1.390 176.371 174.990 -0.015 0.000 1.160 110 C CA 0.231 59.239 59.018 -0.017 0.000 1.396 110 C CB 0.970 28.712 27.740 0.005 0.000 1.924 110 C HN 1.149 nan 8.230 nan 0.000 0.471 111 S N 2.941 118.627 115.700 -0.024 0.000 2.514 111 S HA 0.291 4.761 4.470 -0.000 0.000 0.223 111 S C 0.131 174.712 174.600 -0.031 0.000 1.046 111 S CA 0.010 58.195 58.200 -0.024 0.000 0.914 111 S CB -0.053 63.130 63.200 -0.027 0.000 0.807 111 S HN 0.966 nan 8.310 nan 0.000 0.497 112 K N -0.564 119.809 120.400 -0.045 0.000 2.735 112 K HA 0.480 4.800 4.320 -0.000 0.000 0.295 112 K C -1.959 174.583 176.600 -0.098 0.000 1.052 112 K CA -1.124 55.109 56.287 -0.090 0.000 0.853 112 K CB 0.604 33.016 32.500 -0.147 0.000 1.535 112 K HN 0.257 nan 8.250 nan 0.000 0.383 113 Y N -1.982 118.204 120.300 -0.189 0.000 2.588 113 Y HA 0.728 5.278 4.550 -0.000 0.000 0.343 113 Y C -1.493 174.224 175.900 -0.307 0.000 1.065 113 Y CA -0.868 57.041 58.100 -0.318 0.000 1.038 113 Y CB 2.304 40.649 38.460 -0.191 0.000 1.297 113 Y HN 0.592 nan 8.280 nan 0.000 0.467 114 T N 2.173 116.505 114.554 -0.369 0.000 2.881 114 T HA 0.389 4.738 4.350 -0.000 0.000 0.290 114 T C -1.448 173.189 174.700 -0.104 0.000 1.000 114 T CA -0.619 61.264 62.100 -0.362 0.000 0.978 114 T CB 1.601 70.089 68.868 -0.634 0.000 0.997 114 T HN 0.705 nan 8.240 nan 0.000 0.443 115 E N 3.205 123.430 120.200 0.042 0.000 2.156 115 E HA 0.475 4.825 4.350 -0.000 0.000 0.279 115 E C -0.618 176.042 176.600 0.100 0.000 0.965 115 E CA -0.594 55.887 56.400 0.136 0.000 0.789 115 E CB 0.491 30.306 29.700 0.191 0.000 1.098 115 E HN 0.475 nan 8.360 nan 0.000 0.397 116 L N 5.758 127.051 121.223 0.118 0.000 2.453 116 L HA 0.373 4.713 4.340 -0.000 0.000 0.261 116 L C -1.638 175.271 176.870 0.065 0.000 1.179 116 L CA -1.982 52.914 54.840 0.094 0.000 0.813 116 L CB 0.319 42.429 42.059 0.085 0.000 1.110 116 L HN 0.560 nan 8.230 nan 0.000 0.466 117 P HA -0.093 nan 4.420 nan 0.000 0.268 117 P C -0.817 176.493 177.300 0.017 0.000 1.205 117 P CA -0.080 63.052 63.100 0.054 0.000 0.771 117 P CB 0.256 31.985 31.700 0.048 0.000 0.858 118 Y N 2.475 122.728 120.300 -0.078 0.000 2.805 118 Y HA 0.165 4.715 4.550 -0.000 0.000 0.331 118 Y C 1.754 177.575 175.900 -0.131 0.000 1.241 118 Y CA 1.865 59.861 58.100 -0.173 0.000 1.546 118 Y CB -0.392 37.947 38.460 -0.202 0.000 1.248 118 Y HN 0.855 nan 8.280 nan 0.000 0.559 119 G N 4.937 113.237 108.800 -0.833 0.000 2.175 119 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 119 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 119 G C 0.260 175.052 174.900 -0.179 0.000 0.979 119 G CA 0.125 44.912 45.100 -0.523 0.000 0.663 119 G HN 0.590 nan 8.290 nan 0.000 0.533 120 R N 0.697 121.127 120.500 -0.117 0.000 2.325 120 R HA 0.253 4.593 4.340 -0.000 0.000 0.323 120 R C 1.155 177.455 176.300 -0.000 0.000 1.177 120 R CA -0.101 55.983 56.100 -0.027 0.000 1.018 120 R CB 0.387 30.686 30.300 -0.002 0.000 1.070 120 R HN 0.579 nan 8.270 nan 0.000 0.495 121 E N 1.219 121.456 120.200 0.060 0.000 2.208 121 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 121 E C 0.807 177.530 176.600 0.205 0.000 0.988 121 E CA 1.196 57.718 56.400 0.203 0.000 0.828 121 E CB 0.325 30.213 29.700 0.313 0.000 0.763 121 E HN 0.555 nan 8.360 nan 0.000 0.478 122 D N 0.559 121.012 120.400 0.088 0.000 2.149 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 122 D C 1.992 178.323 176.300 0.051 0.000 0.972 122 D CA 0.681 54.706 54.000 0.042 0.000 0.835 122 D CB -0.576 40.233 40.800 0.014 0.000 0.966 122 D HN 0.060 nan 8.370 nan 0.000 0.476 123 V N 0.687 120.632 119.914 0.051 0.000 2.427 123 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 123 V C 2.521 178.652 176.094 0.062 0.000 1.051 123 V CA 1.090 63.420 62.300 0.050 0.000 1.048 123 V CB -0.598 31.250 31.823 0.042 0.000 0.666 123 V HN 0.139 nan 8.190 nan 0.000 0.456 124 L N 0.606 121.861 121.223 0.053 0.000 2.083 124 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 124 L C 2.372 179.332 176.870 0.150 0.000 1.083 124 L CA 2.098 56.944 54.840 0.010 0.000 0.752 124 L CB -0.854 41.077 42.059 -0.212 0.000 0.899 124 L HN 0.270 nan 8.230 nan 0.000 0.433 125 K N -0.453 120.108 120.400 0.268 0.000 2.057 125 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 125 K C 2.148 178.812 176.600 0.107 0.000 1.049 125 K CA 1.777 58.134 56.287 0.116 0.000 0.931 125 K CB -0.200 32.169 32.500 -0.218 0.000 0.714 125 K HN 0.552 nan 8.250 nan 0.000 0.440 126 E N -0.107 120.140 120.200 0.078 0.000 2.077 126 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 126 E C 1.758 178.416 176.600 0.096 0.000 0.989 126 E CA 1.154 57.604 56.400 0.082 0.000 0.800 126 E CB -0.127 29.605 29.700 0.055 0.000 0.746 126 E HN 0.427 nan 8.360 nan 0.000 0.452 127 A N 0.458 123.319 122.820 0.069 0.000 1.873 127 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 127 A C 2.411 180.011 177.584 0.027 0.000 1.186 127 A CA 1.387 53.403 52.037 -0.035 0.000 0.616 127 A CB -0.655 18.309 19.000 -0.059 0.000 0.823 127 A HN 0.226 nan 8.150 nan 0.000 0.442 128 V N -0.119 119.916 119.914 0.202 0.000 2.343 128 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 128 V C 3.018 179.446 176.094 0.556 0.000 1.051 128 V CA 1.994 64.536 62.300 0.404 0.000 1.036 128 V CB -1.165 31.013 31.823 0.593 0.000 0.654 128 V HN 0.617 nan 8.190 nan 0.000 0.451 129 A N 0.213 123.303 122.820 0.450 0.000 1.897 129 A HA -0.146 4.173 4.320 -0.000 0.000 0.215 129 A C 1.996 179.756 177.584 0.292 0.000 1.181 129 A CA 1.850 54.088 52.037 0.334 0.000 0.620 129 A CB -0.441 18.734 19.000 0.292 0.000 0.821 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 N N -0.928 117.894 118.700 0.204 0.000 2.405 130 N HA 0.037 4.776 4.740 -0.000 0.000 0.175 130 N C 1.274 176.830 175.510 0.077 0.000 1.051 130 N CA 0.731 53.862 53.050 0.135 0.000 0.899 130 N CB 0.200 38.729 38.487 0.070 0.000 1.000 130 N HN 0.376 nan 8.380 nan 0.000 0.451 131 K N -0.462 119.919 120.400 -0.032 0.000 2.344 131 K HA 0.372 4.692 4.320 -0.000 0.000 0.200 131 K C 1.075 177.467 176.600 -0.346 0.000 1.132 131 K CA 0.547 56.685 56.287 -0.248 0.000 0.935 131 K CB 1.004 33.089 32.500 -0.692 0.000 1.089 131 K HN 0.161 nan 8.250 nan 0.000 0.496 132 G N 1.348 109.928 108.800 -0.367 0.000 2.357 132 G HA2 0.008 3.967 3.960 -0.000 0.000 0.289 132 G HA3 0.008 3.967 3.960 -0.000 0.000 0.289 132 G C -3.147 171.407 174.900 -0.578 0.000 1.302 132 G CA -1.167 43.364 45.100 -0.949 0.000 0.936 132 G HN -0.222 nan 8.290 nan 0.000 0.513 133 P HA 0.377 nan 4.420 nan 0.000 0.265 133 P C -0.265 177.005 177.300 -0.050 0.000 1.187 133 P CA -0.094 62.910 63.100 -0.159 0.000 0.766 133 P CB 0.963 32.597 31.700 -0.110 0.000 0.820 134 V N 3.040 122.982 119.914 0.047 0.000 2.540 134 V HA 0.227 4.346 4.120 -0.000 0.000 0.302 134 V C 0.177 176.328 176.094 0.096 0.000 1.035 134 V CA -0.470 61.885 62.300 0.093 0.000 0.873 134 V CB 1.886 33.750 31.823 0.069 0.000 0.992 134 V HN 0.436 nan 8.190 nan 0.000 0.428 135 S N 3.647 119.445 115.700 0.162 0.000 2.549 135 S HA 0.595 5.064 4.470 -0.000 0.000 0.279 135 S C -0.090 174.558 174.600 0.080 0.000 1.321 135 S CA -0.384 57.891 58.200 0.125 0.000 1.054 135 S CB 1.109 64.429 63.200 0.199 0.000 0.899 135 S HN 0.926 nan 8.310 nan 0.000 0.497 136 V N 0.176 120.102 119.914 0.020 0.000 3.206 136 V HA 1.023 5.142 4.120 -0.000 0.000 0.305 136 V C -0.073 176.020 176.094 -0.002 0.000 1.257 136 V CA -1.048 61.256 62.300 0.007 0.000 1.057 136 V CB 1.623 33.403 31.823 -0.072 0.000 1.075 136 V HN 0.843 nan 8.190 nan 0.000 0.443 137 G N 0.130 108.957 108.800 0.045 0.000 2.416 137 G HA2 0.778 4.738 3.960 -0.000 0.000 0.329 137 G HA3 0.778 4.738 3.960 -0.000 0.000 0.329 137 G C -0.695 174.218 174.900 0.021 0.000 1.173 137 G CA -0.270 44.853 45.100 0.038 0.000 0.929 137 G HN 1.876 nan 8.290 nan 0.000 0.475 138 V N -0.782 119.119 119.914 -0.022 0.000 3.040 138 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 138 V C -0.964 175.080 176.094 -0.083 0.000 1.115 138 V CA -1.305 60.971 62.300 -0.039 0.000 0.998 138 V CB 2.247 34.041 31.823 -0.048 0.000 1.042 138 V HN 0.566 nan 8.190 nan 0.000 0.433 139 D N 2.306 122.661 120.400 -0.074 0.000 2.374 139 D HA 0.557 5.197 4.640 -0.000 0.000 0.240 139 D C 0.541 176.680 176.300 -0.267 0.000 1.229 139 D CA 0.345 54.290 54.000 -0.091 0.000 0.895 139 D CB 1.162 41.982 40.800 0.033 0.000 1.046 139 D HN 0.992 nan 8.370 nan 0.000 0.498 140 A N 4.466 126.979 122.820 -0.512 0.000 2.545 140 A HA 0.088 4.408 4.320 -0.000 0.000 0.277 140 A C 1.525 178.685 177.584 -0.706 0.000 1.301 140 A CA -0.480 50.890 52.037 -1.112 0.000 0.935 140 A CB -0.131 17.823 19.000 -1.743 0.000 1.093 140 A HN 0.628 nan 8.150 nan 0.000 0.519 141 R N -0.816 119.421 120.500 -0.439 0.000 2.310 141 R HA 0.110 4.450 4.340 -0.000 0.000 0.202 141 R C -0.582 175.597 176.300 -0.201 0.000 0.933 141 R CA -0.034 55.907 56.100 -0.266 0.000 1.054 141 R CB -0.470 29.683 30.300 -0.245 0.000 0.985 141 R HN 0.543 nan 8.270 nan 0.000 0.489 142 H N 1.514 120.655 119.070 0.118 0.000 2.610 142 H HA 0.164 4.720 4.556 -0.000 0.000 0.336 142 H C -1.708 173.853 175.328 0.389 0.000 1.087 142 H CA -1.939 54.253 56.048 0.239 0.000 1.405 142 H CB 1.305 31.192 29.762 0.209 0.000 1.460 142 H HN -0.153 nan 8.280 nan 0.000 0.538 143 P HA -0.281 nan 4.420 nan 0.000 0.218 143 P C 1.457 179.092 177.300 0.558 0.000 1.152 143 P CA 2.126 65.564 63.100 0.564 0.000 0.857 143 P CB 0.160 32.059 31.700 0.330 0.000 0.787 144 S N -1.854 114.135 115.700 0.482 0.000 2.399 144 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 144 S C 1.876 176.790 174.600 0.524 0.000 1.022 144 S CA 0.814 59.307 58.200 0.489 0.000 0.983 144 S CB -1.784 61.713 63.200 0.494 0.000 0.803 144 S HN 0.067 nan 8.310 nan 0.000 0.480 145 F N 2.096 122.204 119.950 0.263 0.000 2.095 145 F HA -0.016 4.510 4.527 -0.000 0.000 0.298 145 F C 1.740 177.596 175.800 0.093 0.000 1.104 145 F CA 1.421 59.335 58.000 -0.144 0.000 1.232 145 F CB -0.478 38.284 39.000 -0.398 0.000 0.987 145 F HN 0.172 nan 8.300 nan 0.000 0.475 146 F N -0.014 120.267 119.950 0.552 0.000 2.269 146 F HA -0.146 4.381 4.527 -0.000 0.000 0.301 146 F C 1.834 177.845 175.800 0.350 0.000 1.082 146 F CA 0.897 59.212 58.000 0.525 0.000 1.360 146 F CB -0.709 38.478 39.000 0.311 0.000 1.041 146 F HN -0.080 nan 8.300 nan 0.000 0.512 147 L N -1.385 120.085 121.223 0.412 0.000 2.607 147 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 147 L C 0.157 177.100 176.870 0.121 0.000 1.123 147 L CA -0.404 54.579 54.840 0.239 0.000 0.890 147 L CB -0.660 41.534 42.059 0.224 0.000 1.103 147 L HN 0.084 nan 8.230 nan 0.000 0.468 148 Y N 1.336 121.599 120.300 -0.061 0.000 2.620 148 Y HA 0.099 4.648 4.550 -0.000 0.000 0.330 148 Y C 1.157 176.903 175.900 -0.257 0.000 1.186 148 Y CA 0.814 58.810 58.100 -0.173 0.000 1.467 148 Y CB 0.587 38.804 38.460 -0.406 0.000 1.262 148 Y HN 0.083 nan 8.280 nan 0.000 0.550 149 R N 2.628 122.554 120.500 -0.957 0.000 2.444 149 R HA 0.447 4.787 4.340 -0.000 0.000 0.201 149 R C 0.239 176.002 176.300 -0.894 0.000 0.861 149 R CA 0.862 56.525 56.100 -0.730 0.000 1.034 149 R CB -0.291 29.802 30.300 -0.345 0.000 1.347 149 R HN 0.919 nan 8.270 nan 0.000 0.659 150 S N -3.710 111.377 115.700 -1.022 0.000 2.703 150 S HA 0.652 5.121 4.470 -0.000 0.000 0.273 150 S C 0.772 175.218 174.600 -0.255 0.000 1.178 150 S CA 0.266 58.137 58.200 -0.548 0.000 0.838 150 S CB 0.854 63.894 63.200 -0.266 0.000 1.178 150 S HN 2.100 nan 8.310 nan 0.000 0.494 151 G N -0.381 108.386 108.800 -0.055 0.000 2.562 151 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.250 151 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.250 151 G C -0.767 174.235 174.900 0.170 0.000 1.269 151 G CA -0.250 44.873 45.100 0.038 0.000 0.919 151 G HN 1.753 nan 8.290 nan 0.000 0.574 152 V N 0.631 120.652 119.914 0.180 0.000 2.384 152 V HA 0.466 4.585 4.120 -0.000 0.000 0.287 152 V C -0.037 176.243 176.094 0.309 0.000 1.020 152 V CA -0.512 61.920 62.300 0.220 0.000 0.850 152 V CB 1.381 33.300 31.823 0.159 0.000 0.987 152 V HN 0.834 nan 8.190 nan 0.000 0.436 153 Y N 6.216 126.640 120.300 0.207 0.000 2.605 153 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 153 Y C -0.783 175.270 175.900 0.255 0.000 1.111 153 Y CA 0.027 58.253 58.100 0.209 0.000 1.422 153 Y CB 0.081 38.537 38.460 -0.007 0.000 1.193 153 Y HN 0.635 nan 8.280 nan 0.000 0.526 154 Y N 5.820 125.888 120.300 -0.387 0.000 2.331 154 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 154 Y C -1.601 174.072 175.900 -0.378 0.000 1.020 154 Y CA -1.055 56.779 58.100 -0.445 0.000 1.136 154 Y CB 1.087 39.353 38.460 -0.324 0.000 1.157 154 Y HN 0.632 nan 8.280 nan 0.000 0.444 155 E N 8.556 128.336 120.200 -0.699 0.000 2.186 155 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 155 E C -2.520 173.810 176.600 -0.450 0.000 0.881 155 E CA -2.839 53.268 56.400 -0.488 0.000 0.752 155 E CB 1.779 31.245 29.700 -0.390 0.000 1.176 155 E HN 0.375 nan 8.360 nan 0.000 0.421 156 P HA -0.174 nan 4.420 nan 0.000 0.217 156 P C 0.804 177.992 177.300 -0.187 0.000 1.148 156 P CA 1.408 64.391 63.100 -0.195 0.000 0.828 156 P CB 0.196 31.885 31.700 -0.018 0.000 0.783 157 S N -2.999 112.549 115.700 -0.253 0.000 2.603 157 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 157 S C 0.915 175.159 174.600 -0.593 0.000 0.967 157 S CA -0.367 57.636 58.200 -0.329 0.000 0.920 157 S CB -1.486 61.532 63.200 -0.303 0.000 0.773 157 S HN 0.054 nan 8.310 nan 0.000 0.529 158 c N 3.276 121.558 118.600 -0.530 0.000 2.689 158 c HA 0.603 5.173 4.570 -0.000 0.000 0.409 158 c C 1.321 175.309 174.090 -0.170 0.000 1.293 158 c CA 0.263 56.342 56.329 -0.416 0.000 2.136 158 c CB 0.184 42.383 42.510 -0.519 0.000 2.719 158 c HN 0.777 nan 8.230 nan 0.000 0.644 159 T N 1.539 116.093 114.554 0.001 0.000 2.858 159 T HA 0.423 4.772 4.350 -0.000 0.000 0.285 159 T C -0.246 174.479 174.700 0.043 0.000 1.052 159 T CA -0.517 61.606 62.100 0.038 0.000 1.009 159 T CB 1.371 70.297 68.868 0.097 0.000 1.241 159 T HN 0.492 nan 8.240 nan 0.000 0.542 160 Q N 0.479 120.324 119.800 0.075 0.000 2.222 160 Q HA 0.370 4.710 4.340 -0.000 0.000 0.206 160 Q C -0.382 175.711 176.000 0.155 0.000 0.877 160 Q CA -0.122 55.744 55.803 0.105 0.000 0.958 160 Q CB 0.080 28.905 28.738 0.145 0.000 1.075 160 Q HN 0.430 nan 8.270 nan 0.000 0.483 161 N N 1.026 119.801 118.700 0.125 0.000 2.645 161 N HA 0.109 4.849 4.740 -0.000 0.000 0.233 161 N C -0.606 174.966 175.510 0.104 0.000 1.058 161 N CA -0.067 53.059 53.050 0.128 0.000 0.942 161 N CB 1.204 39.746 38.487 0.091 0.000 1.210 161 N HN 0.062 nan 8.380 nan 0.000 0.512 162 V N 0.576 120.577 119.914 0.146 0.000 2.732 162 V HA 0.420 4.540 4.120 -0.000 0.000 0.297 162 V C 0.820 176.944 176.094 0.051 0.000 1.060 162 V CA -0.369 61.989 62.300 0.096 0.000 1.038 162 V CB 1.320 33.237 31.823 0.157 0.000 1.003 162 V HN 0.745 nan 8.190 nan 0.000 0.481 163 N N 0.435 119.141 118.700 0.010 0.000 2.067 163 N HA 0.175 4.915 4.740 -0.000 0.000 0.227 163 N C -0.112 175.424 175.510 0.042 0.000 1.348 163 N CA -0.447 52.606 53.050 0.004 0.000 0.879 163 N CB 0.256 38.736 38.487 -0.013 0.000 1.109 163 N HN 0.836 nan 8.380 nan 0.000 0.501 164 H N 0.288 119.284 119.070 -0.123 0.000 2.658 164 H HA 0.566 5.122 4.556 -0.000 0.000 0.337 164 H C -0.497 174.754 175.328 -0.128 0.000 1.009 164 H CA -0.567 55.390 56.048 -0.151 0.000 1.231 164 H CB 1.589 31.165 29.762 -0.311 0.000 1.508 164 H HN 0.267 nan 8.280 nan 0.000 0.517 165 G N 4.099 112.632 108.800 -0.445 0.000 2.333 165 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 165 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 165 G C -0.492 174.134 174.900 -0.457 0.000 1.150 165 G CA 0.202 45.114 45.100 -0.314 0.000 0.895 165 G HN 0.649 nan 8.290 nan 0.000 0.444 166 V N 0.614 120.364 119.914 -0.274 0.000 3.076 166 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 166 V C -1.097 174.938 176.094 -0.099 0.000 1.346 166 V CA -1.370 60.792 62.300 -0.229 0.000 1.056 166 V CB 1.704 33.412 31.823 -0.191 0.000 1.093 166 V HN 0.681 nan 8.190 nan 0.000 0.468 167 L N 0.608 121.798 121.223 -0.054 0.000 2.409 167 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 167 L C -0.780 176.141 176.870 0.085 0.000 0.980 167 L CA -0.351 54.500 54.840 0.019 0.000 0.826 167 L CB 1.884 43.959 42.059 0.028 0.000 1.268 167 L HN 0.636 nan 8.230 nan 0.000 0.407 168 V N 5.976 125.947 119.914 0.096 0.000 2.408 168 V HA 0.174 4.294 4.120 -0.000 0.000 0.267 168 V C 0.845 177.092 176.094 0.256 0.000 1.047 168 V CA 0.150 62.557 62.300 0.179 0.000 0.937 168 V CB 1.172 33.049 31.823 0.089 0.000 0.999 168 V HN 0.677 nan 8.190 nan 0.000 0.472 169 V N 2.067 122.183 119.914 0.337 0.000 3.427 169 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 169 V C 0.608 176.975 176.094 0.456 0.000 1.412 169 V CA 0.630 63.173 62.300 0.406 0.000 1.086 169 V CB -0.156 31.892 31.823 0.374 0.000 0.964 169 V HN 0.991 nan 8.190 nan 0.000 0.439 170 G N -0.027 109.017 108.800 0.406 0.000 2.317 170 G HA2 0.536 4.495 3.960 -0.000 0.000 0.293 170 G HA3 0.536 4.495 3.960 -0.000 0.000 0.293 170 G C -1.571 173.524 174.900 0.325 0.000 1.287 170 G CA -0.046 45.187 45.100 0.222 0.000 0.850 170 G HN 1.166 nan 8.290 nan 0.000 0.515 171 Y N -2.591 117.729 120.300 0.033 0.000 2.713 171 Y HA 0.876 5.426 4.550 -0.000 0.000 0.335 171 Y C 0.253 175.812 175.900 -0.568 0.000 1.222 171 Y CA -0.466 57.453 58.100 -0.301 0.000 1.061 171 Y CB 1.022 39.253 38.460 -0.380 0.000 1.314 171 Y HN 2.103 nan 8.280 nan 0.000 0.453 172 G N 0.108 108.416 108.800 -0.821 0.000 2.392 172 G HA2 0.387 4.347 3.960 -0.000 0.000 0.260 172 G HA3 0.387 4.347 3.960 -0.000 0.000 0.260 172 G C -2.414 172.078 174.900 -0.679 0.000 1.226 172 G CA -0.354 44.362 45.100 -0.639 0.000 0.913 172 G HN 0.816 nan 8.290 nan 0.000 0.483 173 D N -0.392 119.910 120.400 -0.164 0.000 2.964 173 D HA 0.564 5.204 4.640 -0.000 0.000 0.234 173 D C -1.565 174.893 176.300 0.263 0.000 1.223 173 D CA -0.332 53.701 54.000 0.055 0.000 0.889 173 D CB 2.106 42.895 40.800 -0.018 0.000 1.609 173 D HN 0.553 nan 8.370 nan 0.000 0.523 174 L N 4.083 125.476 121.223 0.284 0.000 2.372 174 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 174 L C -0.502 176.411 176.870 0.072 0.000 0.989 174 L CA -0.287 54.642 54.840 0.148 0.000 0.841 174 L CB 0.837 42.927 42.059 0.052 0.000 1.225 174 L HN 0.387 nan 8.230 nan 0.000 0.414 175 N N 4.385 123.107 118.700 0.038 0.000 2.725 175 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 175 N C 0.975 176.491 175.510 0.009 0.000 1.031 175 N CA 1.391 54.450 53.050 0.015 0.000 0.720 175 N CB -1.173 37.317 38.487 0.006 0.000 0.930 175 N HN 1.300 nan 8.380 nan 0.000 0.543 176 G N -1.775 107.032 108.800 0.010 0.000 2.179 176 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 176 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 176 G C -0.157 174.737 174.900 -0.011 0.000 0.977 176 G CA 0.658 45.753 45.100 -0.007 0.000 0.641 176 G HN 0.345 nan 8.290 nan 0.000 0.533 177 K N 1.407 121.819 120.400 0.020 0.000 2.394 177 K HA 0.413 4.733 4.320 -0.000 0.000 0.260 177 K C 0.259 176.903 176.600 0.073 0.000 0.967 177 K CA -0.461 55.840 56.287 0.024 0.000 0.855 177 K CB 1.451 33.974 32.500 0.038 0.000 1.101 177 K HN 0.548 nan 8.250 nan 0.000 0.433 178 E N 2.483 122.672 120.200 -0.018 0.000 2.373 178 E HA 0.159 4.508 4.350 -0.000 0.000 0.267 178 E C -0.398 176.164 176.600 -0.063 0.000 1.032 178 E CA -0.138 56.192 56.400 -0.116 0.000 0.889 178 E CB 0.511 30.079 29.700 -0.219 0.000 0.984 178 E HN 0.448 nan 8.360 nan 0.000 0.425 179 Y N -0.976 119.231 120.300 -0.155 0.000 2.655 179 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 179 Y C -1.723 174.085 175.900 -0.154 0.000 1.154 179 Y CA -1.679 56.365 58.100 -0.093 0.000 1.055 179 Y CB 0.863 39.349 38.460 0.045 0.000 1.295 179 Y HN 0.449 nan 8.280 nan 0.000 0.465 180 W N 2.686 124.178 121.300 0.320 0.000 2.529 180 W HA 0.596 5.256 4.660 -0.000 0.000 0.321 180 W C -1.153 175.625 176.519 0.433 0.000 1.047 180 W CA -0.899 56.614 57.345 0.279 0.000 1.216 180 W CB 2.026 31.615 29.460 0.216 0.000 1.357 180 W HN 0.507 nan 8.180 nan 0.000 0.489 181 L N 5.318 126.932 121.223 0.652 0.000 2.283 181 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 181 L C -0.659 176.472 176.870 0.434 0.000 1.073 181 L CA -0.371 54.774 54.840 0.509 0.000 0.822 181 L CB 0.295 42.600 42.059 0.409 0.000 1.186 181 L HN 0.176 nan 8.230 nan 0.000 0.436 182 V N 5.671 125.810 119.914 0.375 0.000 2.417 182 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 182 V C 0.073 176.304 176.094 0.229 0.000 1.024 182 V CA -0.908 61.555 62.300 0.272 0.000 0.861 182 V CB 1.521 33.456 31.823 0.185 0.000 0.985 182 V HN 0.665 nan 8.190 nan 0.000 0.436 183 K N 4.017 124.475 120.400 0.096 0.000 2.262 183 K HA 0.321 4.640 4.320 -0.000 0.000 0.282 183 K C -0.317 176.113 176.600 -0.284 0.000 1.066 183 K CA -0.352 55.769 56.287 -0.277 0.000 0.901 183 K CB 0.697 33.096 32.500 -0.168 0.000 1.089 183 K HN 0.719 nan 8.250 nan 0.000 0.476 184 N N 0.724 119.199 118.700 -0.375 0.000 2.491 184 N HA 0.200 4.940 4.740 -0.000 0.000 0.279 184 N C -0.659 174.567 175.510 -0.473 0.000 1.236 184 N CA -0.460 52.314 53.050 -0.461 0.000 0.982 184 N CB 1.302 39.369 38.487 -0.699 0.000 1.194 184 N HN 0.496 nan 8.380 nan 0.000 0.582 185 S N -0.470 114.905 115.700 -0.542 0.000 2.668 185 S HA 0.284 4.754 4.470 -0.000 0.000 0.244 185 S C -0.646 173.793 174.600 -0.268 0.000 1.140 185 S CA -0.673 57.217 58.200 -0.517 0.000 1.134 185 S CB -0.548 62.233 63.200 -0.698 0.000 0.954 185 S HN 0.526 nan 8.310 nan 0.000 0.490 186 W N 2.252 123.368 121.300 -0.307 0.000 2.862 186 W HA 0.617 5.277 4.660 -0.000 0.000 0.426 186 W C 1.112 177.703 176.519 0.120 0.000 0.950 186 W CA -0.564 56.663 57.345 -0.197 0.000 2.150 186 W CB -0.354 28.973 29.460 -0.221 0.000 1.161 186 W HN 0.762 nan 8.180 nan 0.000 0.696 187 G N 0.393 109.346 108.800 0.255 0.000 2.829 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.628 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.628 187 G C 0.700 175.704 174.900 0.173 0.000 1.412 187 G CA -0.249 45.023 45.100 0.288 0.000 0.864 187 G HN 0.438 nan 8.290 nan 0.000 0.544 188 H N 0.474 119.638 119.070 0.157 0.000 2.521 188 H HA -0.047 4.509 4.556 -0.000 0.000 0.286 188 H C 2.416 177.836 175.328 0.153 0.000 1.034 188 H CA 1.023 57.155 56.048 0.140 0.000 1.278 188 H CB 0.197 30.015 29.762 0.095 0.000 1.386 188 H HN 0.504 nan 8.280 nan 0.000 0.567 189 N N 0.864 119.733 118.700 0.283 0.000 2.396 189 N HA -0.122 4.618 4.740 -0.000 0.000 0.180 189 N C 0.421 176.074 175.510 0.237 0.000 1.028 189 N CA -0.038 53.141 53.050 0.215 0.000 0.893 189 N CB -0.006 38.593 38.487 0.186 0.000 0.967 189 N HN 0.077 nan 8.380 nan 0.000 0.440 190 F N 1.478 121.541 119.950 0.188 0.000 2.443 190 F HA 0.383 4.910 4.527 -0.000 0.000 0.353 190 F C 1.347 177.233 175.800 0.143 0.000 1.101 190 F CA 0.547 58.666 58.000 0.200 0.000 1.226 190 F CB 0.617 39.788 39.000 0.285 0.000 1.140 190 F HN 0.243 nan 8.300 nan 0.000 0.557 191 G N 5.054 113.252 108.800 -1.002 0.000 2.652 191 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.318 191 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.318 191 G C -0.195 174.576 174.900 -0.215 0.000 1.295 191 G CA 0.452 45.144 45.100 -0.680 0.000 0.999 191 G HN 0.758 nan 8.290 nan 0.000 0.548 192 E N 2.427 122.621 120.200 -0.009 0.000 1.924 192 E HA 0.308 4.657 4.350 -0.000 0.000 0.261 192 E C 0.198 176.908 176.600 0.184 0.000 1.088 192 E CA -0.085 56.355 56.400 0.068 0.000 0.909 192 E CB 0.400 30.164 29.700 0.106 0.000 1.112 192 E HN 0.477 nan 8.360 nan 0.000 0.425 193 E N 1.104 121.399 120.200 0.158 0.000 2.440 193 E HA -0.268 4.082 4.350 -0.000 0.000 0.246 193 E C 0.838 177.580 176.600 0.237 0.000 1.165 193 E CA 1.055 57.605 56.400 0.250 0.000 0.726 193 E CB -1.709 28.162 29.700 0.284 0.000 1.271 193 E HN 0.983 nan 8.360 nan 0.000 0.397 194 G N -1.713 107.187 108.800 0.167 0.000 2.194 194 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 194 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 194 G C -0.058 174.806 174.900 -0.059 0.000 0.987 194 G CA 0.251 45.379 45.100 0.047 0.000 0.635 194 G HN 0.242 nan 8.290 nan 0.000 0.520 195 Y N -0.364 120.025 120.300 0.148 0.000 2.496 195 Y HA 0.803 5.352 4.550 -0.000 0.000 0.331 195 Y C 0.436 176.390 175.900 0.090 0.000 1.140 195 Y CA -0.903 57.273 58.100 0.127 0.000 1.166 195 Y CB 1.756 40.267 38.460 0.085 0.000 1.249 195 Y HN 0.266 nan 8.280 nan 0.000 0.479 196 I N 1.704 122.372 120.570 0.163 0.000 2.569 196 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 196 I C -1.278 174.776 176.117 -0.105 0.000 1.088 196 I CA -0.834 60.318 61.300 -0.247 0.000 1.047 196 I CB 1.267 38.907 38.000 -0.601 0.000 1.237 196 I HN 0.593 nan 8.210 nan 0.000 0.421 197 R N 7.979 128.393 120.500 -0.144 0.000 2.202 197 R HA 0.552 4.891 4.340 -0.000 0.000 0.334 197 R C -0.994 175.382 176.300 0.126 0.000 1.036 197 R CA -0.380 55.749 56.100 0.048 0.000 0.878 197 R CB 1.209 31.405 30.300 -0.173 0.000 1.067 197 R HN 0.583 nan 8.270 nan 0.000 0.457 198 M N 1.850 121.646 119.600 0.325 0.000 2.436 198 M HA 0.353 4.833 4.480 -0.000 0.000 0.331 198 M C 0.146 176.725 176.300 0.465 0.000 1.135 198 M CA -0.840 54.717 55.300 0.429 0.000 0.987 198 M CB 2.138 35.017 32.600 0.466 0.000 1.687 198 M HN 0.615 nan 8.290 nan 0.000 0.445 199 A N 3.033 126.088 122.820 0.391 0.000 2.567 199 A HA 0.145 4.464 4.320 -0.000 0.000 0.240 199 A C -0.033 177.723 177.584 0.287 0.000 1.053 199 A CA 0.476 52.660 52.037 0.244 0.000 0.755 199 A CB -0.003 19.046 19.000 0.082 0.000 0.978 199 A HN 0.904 nan 8.150 nan 0.000 0.507 200 R N 2.550 123.084 120.500 0.056 0.000 2.589 200 R HA 0.388 4.728 4.340 -0.000 0.000 0.293 200 R C -0.253 176.008 176.300 -0.066 0.000 0.963 200 R CA -0.508 55.510 56.100 -0.137 0.000 0.905 200 R CB 0.500 30.268 30.300 -0.887 0.000 1.144 200 R HN 0.825 nan 8.270 nan 0.000 0.459 201 N N 2.227 120.951 118.700 0.039 0.000 2.754 201 N HA -0.140 4.599 4.740 -0.000 0.000 0.248 201 N C -1.270 174.267 175.510 0.044 0.000 1.093 201 N CA 0.874 53.938 53.050 0.023 0.000 0.699 201 N CB -0.418 38.027 38.487 -0.070 0.000 1.016 201 N HN 0.607 nan 8.380 nan 0.000 0.552 202 K N 0.203 120.672 120.400 0.114 0.000 3.122 202 K HA 0.379 4.699 4.320 -0.000 0.000 0.193 202 K C 0.849 177.565 176.600 0.194 0.000 1.141 202 K CA 0.231 56.594 56.287 0.127 0.000 0.975 202 K CB 0.029 32.614 32.500 0.141 0.000 1.173 202 K HN 0.381 nan 8.250 nan 0.000 0.546 203 G N 2.659 111.545 108.800 0.142 0.000 2.314 203 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.292 203 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.292 203 G C 0.207 175.196 174.900 0.147 0.000 1.059 203 G CA 0.460 45.640 45.100 0.134 0.000 0.982 203 G HN 0.590 nan 8.290 nan 0.000 0.505 204 N N -0.595 118.195 118.700 0.151 0.000 2.714 204 N HA -0.236 4.503 4.740 -0.000 0.000 0.253 204 N C 0.215 175.818 175.510 0.156 0.000 1.024 204 N CA 1.418 54.536 53.050 0.113 0.000 0.726 204 N CB -1.722 36.763 38.487 -0.004 0.000 0.908 204 N HN 0.970 nan 8.380 nan 0.000 0.542 205 H N 0.608 119.762 119.070 0.140 0.000 3.070 205 H HA 0.070 4.626 4.556 -0.000 0.000 0.313 205 H C 0.952 176.353 175.328 0.121 0.000 0.997 205 H CA 1.560 57.686 56.048 0.130 0.000 1.438 205 H CB 0.232 30.110 29.762 0.193 0.000 1.455 205 H HN 0.627 nan 8.280 nan 0.000 0.575 206 c N 3.119 121.533 118.600 -0.309 0.000 4.326 206 c HA -0.208 4.362 4.570 -0.000 0.000 0.284 206 c C 1.644 175.713 174.090 -0.035 0.000 1.419 206 c CA 1.012 57.233 56.329 -0.180 0.000 1.920 206 c CB -2.349 40.094 42.510 -0.112 0.000 1.306 206 c HN 1.263 nan 8.230 nan 0.000 0.786 207 G N -0.389 108.399 108.800 -0.021 0.000 2.179 207 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.257 207 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.257 207 G C 0.608 175.457 174.900 -0.085 0.000 1.010 207 G CA 0.588 45.662 45.100 -0.044 0.000 0.736 207 G HN 1.034 nan 8.290 nan 0.000 0.513 208 I N -0.158 120.379 120.570 -0.054 0.000 2.315 208 I HA -0.003 4.167 4.170 -0.000 0.000 0.251 208 I C 2.413 178.375 176.117 -0.258 0.000 1.125 208 I CA 2.346 63.573 61.300 -0.123 0.000 1.392 208 I CB 0.024 37.969 38.000 -0.093 0.000 1.065 208 I HN 0.428 nan 8.210 nan 0.000 0.424 209 A N -1.265 121.389 122.820 -0.277 0.000 2.423 209 A HA 0.186 4.506 4.320 -0.000 0.000 0.246 209 A C 2.015 179.310 177.584 -0.482 0.000 1.278 209 A CA 0.317 52.149 52.037 -0.340 0.000 0.903 209 A CB -0.207 18.638 19.000 -0.259 0.000 0.997 209 A HN 0.368 nan 8.150 nan 0.000 0.510 210 S N -0.248 115.102 115.700 -0.583 0.000 2.348 210 S HA 0.015 4.485 4.470 -0.000 0.000 0.221 210 S C 0.124 174.117 174.600 -1.012 0.000 1.033 210 S CA 1.154 58.677 58.200 -1.128 0.000 1.010 210 S CB -0.274 62.481 63.200 -0.741 0.000 0.891 210 S HN 0.576 nan 8.310 nan 0.000 0.442 211 F N 1.675 121.574 119.950 -0.086 0.000 2.531 211 F HA 0.415 4.941 4.527 -0.000 0.000 0.333 211 F C -2.931 172.870 175.800 0.000 0.000 1.292 211 F CA -2.164 55.841 58.000 0.009 0.000 1.184 211 F CB 1.170 40.205 39.000 0.059 0.000 1.426 211 F HN -0.018 nan 8.300 nan 0.000 0.559 212 P HA 0.456 nan 4.420 nan 0.000 0.286 212 P C -0.591 176.812 177.300 0.171 0.000 1.261 212 P CA -0.437 62.716 63.100 0.088 0.000 0.821 212 P CB 1.911 33.609 31.700 -0.003 0.000 1.013 213 S N 1.181 117.016 115.700 0.225 0.000 2.565 213 S HA 0.813 5.283 4.470 -0.000 0.000 0.269 213 S C -1.631 173.169 174.600 0.333 0.000 1.153 213 S CA -0.795 57.568 58.200 0.270 0.000 0.835 213 S CB 1.123 64.525 63.200 0.337 0.000 1.122 213 S HN 0.531 nan 8.310 nan 0.000 0.462 214 Y N -1.332 119.026 120.300 0.095 0.000 2.513 214 Y HA 0.890 5.440 4.550 -0.000 0.000 0.340 214 Y C -3.422 172.266 175.900 -0.353 0.000 1.055 214 Y CA -2.321 55.711 58.100 -0.114 0.000 1.020 214 Y CB 1.416 39.829 38.460 -0.078 0.000 1.301 214 Y HN 0.602 nan 8.280 nan 0.000 0.453 215 P HA 0.474 nan 4.420 nan 0.000 0.283 215 P C -1.299 175.882 177.300 -0.199 0.000 1.278 215 P CA -0.319 62.403 63.100 -0.629 0.000 0.834 215 P CB 2.502 33.627 31.700 -0.958 0.000 1.150 216 E N -0.354 119.755 120.200 -0.151 0.000 2.383 216 E HA 0.538 4.888 4.350 -0.000 0.000 0.275 216 E C -0.550 176.017 176.600 -0.055 0.000 0.918 216 E CA -0.736 55.634 56.400 -0.050 0.000 0.764 216 E CB 2.064 31.760 29.700 -0.006 0.000 1.252 216 E HN 0.345 nan 8.360 nan 0.000 0.449 217 I N 0.000 120.551 120.570 -0.032 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 217 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494