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 3fpa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTILVVTGTG TGVGKTVVCA ALASAARQAG IDVAVCKPVQ TGTARGDDDL DATA SEQUENCE AEVGRLAGVT QLAGLARYPQ PMAPAAAAEH AGMALPARDQ IVRLIADLDR DATA SEQUENCE PGRLTLVEGA GGLLVELAEP GVTLRDVAVD VAAAALVVVT ADLGTLNHTK DATA SEQUENCE LTLEALAAQQ VSXAGLVIGS WPDPPGLVAA SNRSALARIA MVRAALPAGA DATA SEQUENCE ASLDAGDFAA MSAAAFDRNW VAGLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 2.125 116.662 114.554 -0.028 0.000 3.542 2 T HA 0.555 4.829 4.350 -0.126 0.000 0.276 2 T C -0.517 174.162 174.700 -0.036 0.000 1.412 2 T CA -0.310 61.767 62.100 -0.039 0.000 1.664 2 T CB -0.328 68.507 68.868 -0.055 0.000 0.863 2 T HN 0.417 nan 8.240 nan 0.000 0.661 3 I N 1.826 122.383 120.570 -0.022 0.000 2.460 3 I HA 0.606 4.700 4.170 -0.126 0.000 0.298 3 I C -0.793 175.322 176.117 -0.003 0.000 0.989 3 I CA -1.289 60.003 61.300 -0.013 0.000 1.173 3 I CB 1.996 39.993 38.000 -0.005 0.000 1.338 3 I HN 0.234 nan 8.210 nan 0.000 0.456 4 L N 7.297 128.521 121.223 0.002 0.000 2.404 4 L HA 0.448 4.713 4.340 -0.126 0.000 0.272 4 L C -0.360 176.528 176.870 0.031 0.000 0.980 4 L CA -0.613 54.240 54.840 0.023 0.000 0.836 4 L CB 1.833 43.905 42.059 0.022 0.000 1.238 4 L HN 0.417 nan 8.230 nan 0.000 0.408 5 V N 3.233 123.170 119.914 0.037 0.000 2.614 5 V HA 0.486 4.531 4.120 -0.126 0.000 0.291 5 V C -0.128 175.998 176.094 0.053 0.000 1.049 5 V CA -0.500 61.823 62.300 0.039 0.000 1.038 5 V CB 1.240 33.083 31.823 0.033 0.000 0.980 5 V HN 0.434 nan 8.190 nan 0.000 0.481 6 V N 5.223 125.169 119.914 0.054 0.000 2.259 6 V HA 0.363 4.408 4.120 -0.126 0.000 0.267 6 V C 0.600 176.727 176.094 0.055 0.000 1.051 6 V CA 0.318 62.658 62.300 0.067 0.000 0.830 6 V CB 0.450 32.319 31.823 0.075 0.000 1.080 6 V HN 1.167 nan 8.190 nan 0.000 0.467 7 T N 3.160 117.745 114.554 0.051 0.000 2.893 7 T HA 0.892 5.167 4.350 -0.126 0.000 0.279 7 T C 0.203 174.928 174.700 0.042 0.000 0.991 7 T CA 0.299 62.423 62.100 0.040 0.000 0.950 7 T CB 1.786 70.672 68.868 0.031 0.000 1.223 7 T HN 0.850 nan 8.240 nan 0.000 0.585 8 G N -0.472 108.346 108.800 0.030 0.000 2.600 8 G HA2 0.416 4.301 3.960 -0.126 0.000 0.293 8 G HA3 0.416 4.301 3.960 -0.126 0.000 0.293 8 G C 0.565 175.473 174.900 0.013 0.000 1.408 8 G CA 0.189 45.308 45.100 0.031 0.000 0.782 8 G HN 0.738 nan 8.290 nan 0.000 0.482 9 T N -2.465 112.099 114.554 0.017 0.000 3.160 9 T HA 0.477 4.752 4.350 -0.126 0.000 0.257 9 T C 1.156 175.803 174.700 -0.089 0.000 1.147 9 T CA 1.327 63.423 62.100 -0.006 0.000 1.064 9 T CB -0.103 68.805 68.868 0.066 0.000 0.949 9 T HN 1.946 nan 8.240 nan 0.000 0.526 10 G N -0.303 108.465 108.800 -0.052 0.000 2.360 10 G HA2 0.397 4.282 3.960 -0.126 0.000 0.276 10 G HA3 0.397 4.282 3.960 -0.126 0.000 0.276 10 G C -1.265 173.620 174.900 -0.025 0.000 1.256 10 G CA -0.335 44.724 45.100 -0.069 0.000 0.890 10 G HN 0.191 nan 8.290 nan 0.000 0.486 11 T N -0.600 113.941 114.554 -0.022 0.000 2.928 11 T HA 0.550 4.824 4.350 -0.126 0.000 0.284 11 T C 1.167 175.873 174.700 0.009 0.000 1.008 11 T CA 1.667 63.766 62.100 -0.002 0.000 1.057 11 T CB 0.507 69.373 68.868 -0.003 0.000 1.018 11 T HN 2.510 nan 8.240 nan 0.000 0.493 12 G N 2.203 111.015 108.800 0.020 0.000 2.212 12 G HA2 -0.174 3.710 3.960 -0.126 0.000 0.255 12 G HA3 -0.174 3.710 3.960 -0.126 0.000 0.255 12 G C 0.509 175.431 174.900 0.036 0.000 1.062 12 G CA 0.247 45.363 45.100 0.027 0.000 0.815 12 G HN 0.770 nan 8.290 nan 0.000 0.497 13 V N -1.006 118.932 119.914 0.041 0.000 3.612 13 V HA 0.577 4.621 4.120 -0.126 0.000 0.268 13 V C 1.935 178.066 176.094 0.062 0.000 1.365 13 V CA 2.059 64.389 62.300 0.050 0.000 1.044 13 V CB 0.479 32.328 31.823 0.043 0.000 0.820 13 V HN 2.069 nan 8.190 nan 0.000 0.444 14 G N 0.297 109.136 108.800 0.066 0.000 2.159 14 G HA2 -0.186 3.698 3.960 -0.126 0.000 0.170 14 G HA3 -0.186 3.698 3.960 -0.126 0.000 0.170 14 G C 0.732 175.689 174.900 0.095 0.000 1.007 14 G CA 0.355 45.505 45.100 0.083 0.000 0.672 14 G HN 0.403 nan 8.290 nan 0.000 0.507 15 K N 0.015 120.463 120.400 0.080 0.000 2.032 15 K HA -0.088 4.157 4.320 -0.126 0.000 0.209 15 K C 2.524 179.180 176.600 0.093 0.000 1.048 15 K CA 1.916 58.253 56.287 0.084 0.000 0.927 15 K CB -0.348 32.190 32.500 0.063 0.000 0.712 15 K HN 0.352 nan 8.250 nan 0.000 0.441 16 T N 1.393 115.995 114.554 0.080 0.000 2.674 16 T HA -0.108 4.166 4.350 -0.126 0.000 0.265 16 T C 2.150 176.916 174.700 0.111 0.000 1.039 16 T CA 1.602 63.748 62.100 0.077 0.000 1.150 16 T CB -0.336 68.564 68.868 0.053 0.000 0.864 16 T HN -0.023 nan 8.240 nan 0.000 0.427 17 V N 1.320 121.316 119.914 0.138 0.000 2.392 17 V HA -0.136 3.909 4.120 -0.126 0.000 0.249 17 V C 2.659 178.928 176.094 0.292 0.000 1.059 17 V CA 1.173 63.610 62.300 0.227 0.000 1.051 17 V CB -1.086 30.875 31.823 0.230 0.000 0.658 17 V HN 0.289 nan 8.190 nan 0.000 0.455 18 V N -0.920 119.129 119.914 0.225 0.000 2.358 18 V HA -0.266 3.778 4.120 -0.126 0.000 0.246 18 V C 2.636 178.880 176.094 0.250 0.000 1.047 18 V CA 2.177 64.636 62.300 0.266 0.000 1.035 18 V CB -0.640 31.316 31.823 0.222 0.000 0.658 18 V HN 0.648 nan 8.190 nan 0.000 0.452 19 C N 0.160 119.564 119.300 0.174 0.000 2.393 19 C HA -0.210 4.175 4.460 -0.126 0.000 0.276 19 C C 3.108 178.184 174.990 0.142 0.000 1.215 19 C CA 1.149 60.240 59.018 0.123 0.000 1.743 19 C CB -1.351 26.439 27.740 0.082 0.000 2.044 19 C HN 0.645 nan 8.230 nan 0.000 0.464 20 A N 0.068 122.997 122.820 0.180 0.000 1.940 20 A HA 0.004 4.249 4.320 -0.126 0.000 0.219 20 A C 2.305 180.181 177.584 0.487 0.000 1.176 20 A CA 2.318 54.483 52.037 0.213 0.000 0.631 20 A CB -0.817 18.220 19.000 0.061 0.000 0.814 20 A HN 0.638 nan 8.150 nan 0.000 0.446 21 A N -0.979 122.184 122.820 0.571 0.000 1.930 21 A HA 0.131 4.375 4.320 -0.126 0.000 0.215 21 A C 2.083 179.844 177.584 0.295 0.000 1.176 21 A CA 1.481 53.779 52.037 0.436 0.000 0.632 21 A CB -0.496 18.685 19.000 0.302 0.000 0.819 21 A HN 0.587 nan 8.150 nan 0.000 0.445 22 L N -0.103 121.186 121.223 0.110 0.000 2.056 22 L HA 0.003 4.267 4.340 -0.126 0.000 0.207 22 L C 2.658 179.440 176.870 -0.147 0.000 1.078 22 L CA 2.043 56.681 54.840 -0.337 0.000 0.749 22 L CB -0.883 40.996 42.059 -0.301 0.000 0.901 22 L HN 0.338 nan 8.230 nan 0.000 0.433 23 A N -1.492 121.325 122.820 -0.004 0.000 1.865 23 A HA -0.235 4.009 4.320 -0.126 0.000 0.217 23 A C 2.305 179.911 177.584 0.038 0.000 1.191 23 A CA 1.854 53.895 52.037 0.007 0.000 0.623 23 A CB -1.175 17.848 19.000 0.038 0.000 0.826 23 A HN 0.472 nan 8.150 nan 0.000 0.444 24 S N -1.342 114.441 115.700 0.140 0.000 2.942 24 S HA 0.447 4.842 4.470 -0.126 0.000 0.244 24 S C 0.853 175.523 174.600 0.117 0.000 1.011 24 S CA 0.728 59.032 58.200 0.173 0.000 1.102 24 S CB -0.496 62.932 63.200 0.380 0.000 0.812 24 S HN 0.839 nan 8.310 nan 0.000 0.486 25 A N -0.090 122.751 122.820 0.035 0.000 1.895 25 A HA 0.679 4.924 4.320 -0.126 0.000 0.198 25 A C 1.965 179.523 177.584 -0.044 0.000 1.709 25 A CA 0.593 52.639 52.037 0.015 0.000 1.194 25 A CB -1.003 18.012 19.000 0.024 0.000 1.260 25 A HN 0.643 nan 8.150 nan 0.000 0.441 26 A N 0.796 123.556 122.820 -0.099 0.000 1.933 26 A HA -0.116 4.128 4.320 -0.126 0.000 0.218 26 A C 2.146 179.693 177.584 -0.061 0.000 1.175 26 A CA 1.602 53.571 52.037 -0.113 0.000 0.628 26 A CB -0.467 18.445 19.000 -0.146 0.000 0.814 26 A HN 0.493 nan 8.150 nan 0.000 0.444 27 R N -0.502 119.979 120.500 -0.030 0.000 2.070 27 R HA -0.149 4.115 4.340 -0.126 0.000 0.232 27 R C 2.410 178.707 176.300 -0.005 0.000 1.138 27 R CA 1.652 57.745 56.100 -0.012 0.000 0.936 27 R CB -0.496 29.809 30.300 0.008 0.000 0.839 27 R HN 0.670 nan 8.270 nan 0.000 0.429 28 Q N -0.107 119.698 119.800 0.009 0.000 2.268 28 Q HA -0.158 4.106 4.340 -0.126 0.000 0.210 28 Q C 1.567 177.569 176.000 0.003 0.000 0.988 28 Q CA 1.526 57.338 55.803 0.015 0.000 0.883 28 Q CB -0.097 28.659 28.738 0.030 0.000 0.911 28 Q HN 0.351 nan 8.270 nan 0.000 0.430 29 A N -0.140 122.673 122.820 -0.012 0.000 2.345 29 A HA 0.396 4.640 4.320 -0.126 0.000 0.225 29 A C 1.297 178.865 177.584 -0.027 0.000 1.243 29 A CA 0.527 52.552 52.037 -0.020 0.000 0.875 29 A CB 0.025 19.004 19.000 -0.035 0.000 0.929 29 A HN 0.406 nan 8.150 nan 0.000 0.502 30 G N -0.074 108.712 108.800 -0.023 0.000 2.160 30 G HA2 -0.187 3.697 3.960 -0.126 0.000 0.244 30 G HA3 -0.187 3.697 3.960 -0.126 0.000 0.244 30 G C -0.062 174.817 174.900 -0.034 0.000 1.022 30 G CA 0.239 45.325 45.100 -0.023 0.000 0.741 30 G HN 0.403 nan 8.290 nan 0.000 0.508 31 I N 0.388 120.930 120.570 -0.046 0.000 2.396 31 I HA 0.358 4.452 4.170 -0.126 0.000 0.292 31 I C 0.330 176.419 176.117 -0.047 0.000 0.999 31 I CA -0.967 60.298 61.300 -0.057 0.000 1.310 31 I CB 1.232 39.180 38.000 -0.087 0.000 1.404 31 I HN 0.067 nan 8.210 nan 0.000 0.496 32 D N 4.855 125.229 120.400 -0.043 0.000 2.304 32 D HA 0.402 4.966 4.640 -0.126 0.000 0.250 32 D C -0.891 175.384 176.300 -0.041 0.000 1.107 32 D CA 0.066 54.044 54.000 -0.035 0.000 0.885 32 D CB 1.278 42.060 40.800 -0.030 0.000 1.192 32 D HN 0.193 nan 8.370 nan 0.000 0.436 33 V N 2.725 122.618 119.914 -0.034 0.000 2.577 33 V HA 0.713 4.758 4.120 -0.126 0.000 0.303 33 V C -0.154 175.925 176.094 -0.025 0.000 1.042 33 V CA -0.809 61.470 62.300 -0.036 0.000 0.872 33 V CB 1.404 33.205 31.823 -0.037 0.000 0.998 33 V HN 0.764 nan 8.190 nan 0.000 0.423 34 A N 4.657 127.462 122.820 -0.024 0.000 2.340 34 A HA 0.945 5.190 4.320 -0.126 0.000 0.331 34 A C -0.964 176.613 177.584 -0.012 0.000 1.140 34 A CA -0.600 51.427 52.037 -0.017 0.000 0.801 34 A CB 1.809 20.800 19.000 -0.015 0.000 1.234 34 A HN 0.692 nan 8.150 nan 0.000 0.469 35 V N 0.743 120.652 119.914 -0.007 0.000 2.531 35 V HA 0.435 4.480 4.120 -0.126 0.000 0.301 35 V C -0.563 175.533 176.094 0.002 0.000 1.034 35 V CA -0.625 61.675 62.300 0.000 0.000 0.865 35 V CB 1.307 33.133 31.823 0.004 0.000 0.995 35 V HN 1.037 nan 8.190 nan 0.000 0.424 36 C N 5.485 124.789 119.300 0.006 0.000 2.322 36 C HA 0.743 5.127 4.460 -0.126 0.000 0.324 36 C C -0.070 174.929 174.990 0.015 0.000 1.284 36 C CA -0.683 58.340 59.018 0.008 0.000 1.606 36 C CB 0.520 28.264 27.740 0.008 0.000 2.251 36 C HN 0.996 nan 8.230 nan 0.000 0.502 37 K N 7.493 127.902 120.400 0.016 0.000 2.646 37 K HA 0.383 4.628 4.320 -0.126 0.000 0.210 37 K C -1.804 174.812 176.600 0.026 0.000 1.020 37 K CA -1.197 55.104 56.287 0.023 0.000 1.040 37 K CB 1.238 33.752 32.500 0.023 0.000 1.253 37 K HN 0.449 nan 8.250 nan 0.000 0.532 38 P HA -0.151 nan 4.420 nan 0.000 0.216 38 P C -0.075 177.254 177.300 0.050 0.000 1.153 38 P CA 0.728 63.848 63.100 0.033 0.000 0.858 38 P CB 0.199 31.920 31.700 0.034 0.000 0.789 39 V N 0.304 120.258 119.914 0.067 0.000 2.483 39 V HA 0.399 4.443 4.120 -0.126 0.000 0.297 39 V C -0.394 175.764 176.094 0.107 0.000 1.027 39 V CA -0.576 61.793 62.300 0.116 0.000 0.855 39 V CB 1.593 33.499 31.823 0.138 0.000 0.995 39 V HN -0.058 nan 8.190 nan 0.000 0.424 40 Q N 3.619 123.491 119.800 0.121 0.000 2.327 40 Q HA 0.646 4.910 4.340 -0.126 0.000 0.270 40 Q C -0.236 175.850 176.000 0.143 0.000 1.022 40 Q CA -0.261 55.599 55.803 0.094 0.000 0.773 40 Q CB 1.960 30.727 28.738 0.048 0.000 1.251 40 Q HN 0.969 nan 8.270 nan 0.000 0.457 41 T N 0.168 114.799 114.554 0.128 0.000 2.923 41 T HA 0.737 5.012 4.350 -0.126 0.000 0.281 41 T C 0.738 175.489 174.700 0.085 0.000 0.995 41 T CA -0.169 62.015 62.100 0.140 0.000 0.985 41 T CB 1.356 70.281 68.868 0.096 0.000 1.114 41 T HN 1.383 nan 8.240 nan 0.000 0.548 42 G N 0.503 109.352 108.800 0.081 0.000 2.198 42 G HA2 -0.291 3.594 3.960 -0.126 0.000 0.257 42 G HA3 -0.291 3.594 3.960 -0.126 0.000 0.257 42 G C 0.712 175.638 174.900 0.044 0.000 1.042 42 G CA 0.992 46.122 45.100 0.051 0.000 0.791 42 G HN 1.536 nan 8.290 nan 0.000 0.502 43 T N -3.258 111.327 114.554 0.051 0.000 2.904 43 T HA 0.316 4.591 4.350 -0.126 0.000 0.267 43 T C 2.536 177.251 174.700 0.026 0.000 1.059 43 T CA 1.568 63.687 62.100 0.031 0.000 1.137 43 T CB -0.160 68.721 68.868 0.021 0.000 0.879 43 T HN 1.425 nan 8.240 nan 0.000 0.467 44 A N 1.667 124.507 122.820 0.034 0.000 2.131 44 A HA -0.011 4.233 4.320 -0.126 0.000 0.220 44 A C 2.397 179.994 177.584 0.021 0.000 1.158 44 A CA 1.501 53.555 52.037 0.029 0.000 0.665 44 A CB -0.719 18.304 19.000 0.038 0.000 0.795 44 A HN 0.578 nan 8.150 nan 0.000 0.460 45 R N -1.763 118.750 120.500 0.021 0.000 2.290 45 R HA 0.245 4.510 4.340 -0.126 0.000 0.197 45 R C 1.177 177.485 176.300 0.013 0.000 0.913 45 R CA 0.985 57.095 56.100 0.016 0.000 1.040 45 R CB 0.078 30.387 30.300 0.016 0.000 0.992 45 R HN 0.657 nan 8.270 nan 0.000 0.500 46 G N 0.878 109.686 108.800 0.014 0.000 2.184 46 G HA2 -0.187 3.697 3.960 -0.126 0.000 0.206 46 G HA3 -0.187 3.697 3.960 -0.126 0.000 0.206 46 G C -0.868 174.039 174.900 0.010 0.000 0.995 46 G CA -0.038 45.067 45.100 0.010 0.000 0.651 46 G HN 0.376 nan 8.290 nan 0.000 0.511 47 D N 1.532 121.941 120.400 0.016 0.000 2.472 47 D HA 0.427 4.991 4.640 -0.126 0.000 0.248 47 D C -0.087 176.222 176.300 0.015 0.000 1.174 47 D CA 0.894 54.904 54.000 0.017 0.000 0.883 47 D CB 0.971 41.786 40.800 0.025 0.000 1.149 47 D HN 0.262 nan 8.370 nan 0.000 0.488 48 D N 2.346 122.752 120.400 0.010 0.000 2.337 48 D HA 0.035 4.599 4.640 -0.126 0.000 0.238 48 D C -0.294 176.008 176.300 0.004 0.000 1.331 48 D CA -0.417 53.587 54.000 0.006 0.000 0.967 48 D CB 0.702 41.501 40.800 -0.001 0.000 1.382 48 D HN 0.006 nan 8.370 nan 0.000 0.549 49 D N 2.109 122.515 120.400 0.010 0.000 2.224 49 D HA -0.084 4.480 4.640 -0.126 0.000 0.205 49 D C 2.063 178.364 176.300 0.002 0.000 0.965 49 D CA 0.211 54.217 54.000 0.010 0.000 0.852 49 D CB 0.621 41.434 40.800 0.021 0.000 0.947 49 D HN 0.355 nan 8.370 nan 0.000 0.494 50 L N 1.209 122.433 121.223 0.001 0.000 1.994 50 L HA -0.084 4.180 4.340 -0.126 0.000 0.208 50 L C 2.459 179.319 176.870 -0.016 0.000 1.071 50 L CA 1.324 56.161 54.840 -0.006 0.000 0.745 50 L CB -1.414 40.643 42.059 -0.004 0.000 0.892 50 L HN -0.053 nan 8.230 nan 0.000 0.431 51 A N -0.745 122.065 122.820 -0.017 0.000 1.892 51 A HA -0.302 3.942 4.320 -0.126 0.000 0.218 51 A C 2.332 179.893 177.584 -0.039 0.000 1.188 51 A CA 2.007 54.029 52.037 -0.025 0.000 0.631 51 A CB -0.708 18.280 19.000 -0.020 0.000 0.822 51 A HN 0.540 nan 8.150 nan 0.000 0.447 52 E N -0.288 119.889 120.200 -0.038 0.000 2.085 52 E HA -0.165 4.110 4.350 -0.126 0.000 0.194 52 E C 1.815 178.357 176.600 -0.097 0.000 0.994 52 E CA 1.695 58.059 56.400 -0.060 0.000 0.801 52 E CB -0.186 29.492 29.700 -0.037 0.000 0.743 52 E HN 0.333 nan 8.360 nan 0.000 0.453 53 V N 0.643 120.518 119.914 -0.066 0.000 2.427 53 V HA -0.174 3.871 4.120 -0.126 0.000 0.248 53 V C 2.398 178.443 176.094 -0.081 0.000 1.051 53 V CA 1.775 64.032 62.300 -0.071 0.000 1.048 53 V CB -0.996 30.814 31.823 -0.022 0.000 0.666 53 V HN 0.523 nan 8.190 nan 0.000 0.456 54 G N 0.221 108.985 108.800 -0.060 0.000 2.459 54 G HA2 -0.256 3.629 3.960 -0.126 0.000 0.217 54 G HA3 -0.256 3.629 3.960 -0.126 0.000 0.217 54 G C 1.732 176.588 174.900 -0.073 0.000 1.183 54 G CA 0.862 45.930 45.100 -0.053 0.000 0.776 54 G HN 0.443 nan 8.290 nan 0.000 0.552 55 R N -0.266 120.181 120.500 -0.089 0.000 2.091 55 R HA 0.053 4.317 4.340 -0.126 0.000 0.238 55 R C 2.652 178.854 176.300 -0.164 0.000 1.136 55 R CA 1.097 57.136 56.100 -0.102 0.000 0.959 55 R CB -0.481 29.762 30.300 -0.094 0.000 0.856 55 R HN 0.332 nan 8.270 nan 0.000 0.437 56 L N -0.664 120.388 121.223 -0.285 0.000 2.162 56 L HA 0.014 4.278 4.340 -0.126 0.000 0.205 56 L C 2.155 178.757 176.870 -0.445 0.000 1.086 56 L CA 1.003 55.489 54.840 -0.591 0.000 0.778 56 L CB -0.062 41.355 42.059 -1.071 0.000 0.928 56 L HN 0.213 nan 8.230 nan 0.000 0.446 57 A N -1.618 121.073 122.820 -0.214 0.000 2.419 57 A HA 0.416 4.660 4.320 -0.126 0.000 0.233 57 A C 1.574 179.157 177.584 -0.002 0.000 1.217 57 A CA 0.578 52.607 52.037 -0.014 0.000 0.944 57 A CB 0.356 19.387 19.000 0.052 0.000 1.025 57 A HN 0.404 nan 8.150 nan 0.000 0.524 58 G N -0.209 108.570 108.800 -0.036 0.000 2.162 58 G HA2 -0.151 3.733 3.960 -0.126 0.000 0.260 58 G HA3 -0.151 3.733 3.960 -0.126 0.000 0.260 58 G C 0.680 175.571 174.900 -0.014 0.000 0.976 58 G CA 0.822 45.911 45.100 -0.019 0.000 0.655 58 G HN 1.864 nan 8.290 nan 0.000 0.533 59 V N -1.382 118.523 119.914 -0.015 0.000 3.096 59 V HA 0.761 4.806 4.120 -0.126 0.000 0.306 59 V C 1.015 177.100 176.094 -0.015 0.000 1.088 59 V CA 1.810 64.103 62.300 -0.012 0.000 1.129 59 V CB 1.566 33.383 31.823 -0.009 0.000 1.014 59 V HN 0.404 nan 8.190 nan 0.000 0.486 60 T N 0.834 115.380 114.554 -0.013 0.000 3.105 60 T HA 0.179 4.453 4.350 -0.126 0.000 0.257 60 T C 0.455 175.148 174.700 -0.012 0.000 0.949 60 T CA 0.002 62.095 62.100 -0.012 0.000 0.959 60 T CB 0.053 68.914 68.868 -0.011 0.000 1.205 60 T HN 0.793 nan 8.240 nan 0.000 0.496 61 Q N 2.396 122.189 119.800 -0.011 0.000 2.431 61 Q HA 0.344 4.608 4.340 -0.126 0.000 0.234 61 Q C -1.259 174.735 176.000 -0.010 0.000 1.203 61 Q CA 0.117 55.913 55.803 -0.011 0.000 0.902 61 Q CB 0.282 29.013 28.738 -0.012 0.000 1.455 61 Q HN 0.206 nan 8.270 nan 0.000 0.515 62 L N 2.025 123.243 121.223 -0.009 0.000 2.345 62 L HA 0.586 4.850 4.340 -0.126 0.000 0.274 62 L C -0.491 176.375 176.870 -0.007 0.000 0.999 62 L CA -0.668 54.167 54.840 -0.008 0.000 0.849 62 L CB 1.487 43.540 42.059 -0.010 0.000 1.220 62 L HN 0.477 nan 8.230 nan 0.000 0.422 63 A N 2.216 125.034 122.820 -0.004 0.000 2.350 63 A HA 1.002 5.246 4.320 -0.126 0.000 0.324 63 A C -0.049 177.535 177.584 0.000 0.000 1.118 63 A CA -0.033 52.002 52.037 -0.003 0.000 0.783 63 A CB 1.605 20.603 19.000 -0.003 0.000 1.236 63 A HN 0.737 nan 8.150 nan 0.000 0.457 64 G N -0.376 108.423 108.800 -0.002 0.000 2.673 64 G HA2 0.512 4.396 3.960 -0.126 0.000 0.292 64 G HA3 0.512 4.396 3.960 -0.126 0.000 0.292 64 G C -0.790 174.107 174.900 -0.005 0.000 1.450 64 G CA -0.343 44.758 45.100 0.001 0.000 0.837 64 G HN 0.517 nan 8.290 nan 0.000 0.505 65 L N 0.247 121.470 121.223 -0.001 0.000 2.685 65 L HA 0.707 4.971 4.340 -0.126 0.000 0.235 65 L C 1.180 178.032 176.870 -0.029 0.000 1.070 65 L CA 0.982 55.818 54.840 -0.006 0.000 0.888 65 L CB 0.388 42.455 42.059 0.012 0.000 1.203 65 L HN 0.987 nan 8.230 nan 0.000 0.499 66 A N -0.230 122.568 122.820 -0.037 0.000 2.566 66 A HA 0.811 5.055 4.320 -0.126 0.000 0.297 66 A C -0.967 176.524 177.584 -0.156 0.000 1.059 66 A CA -0.586 51.377 52.037 -0.124 0.000 0.691 66 A CB 1.317 20.305 19.000 -0.020 0.000 1.282 66 A HN 0.061 nan 8.150 nan 0.000 0.401 67 R N 0.668 120.951 120.500 -0.361 0.000 2.564 67 R HA 0.564 4.828 4.340 -0.126 0.000 0.284 67 R C -2.043 174.002 176.300 -0.425 0.000 1.031 67 R CA -0.461 55.501 56.100 -0.229 0.000 0.904 67 R CB 1.939 32.167 30.300 -0.119 0.000 1.199 67 R HN 0.672 nan 8.270 nan 0.000 0.443 68 Y N 2.136 122.446 120.300 0.016 0.000 2.409 68 Y HA 0.303 4.778 4.550 -0.127 0.000 0.343 68 Y C -1.514 174.403 175.900 0.028 0.000 0.973 68 Y CA -2.255 55.859 58.100 0.025 0.000 1.064 68 Y CB 1.581 40.059 38.460 0.030 0.000 1.207 68 Y HN 0.407 nan 8.280 nan 0.000 0.452 69 P HA -0.159 nan 4.420 nan 0.000 0.214 69 P C -0.177 177.191 177.300 0.113 0.000 1.163 69 P CA 1.324 64.491 63.100 0.111 0.000 0.883 69 P CB 0.389 32.149 31.700 0.100 0.000 0.788 70 Q N 0.838 120.722 119.800 0.140 0.000 2.311 70 Q HA 0.112 4.376 4.340 -0.126 0.000 0.272 70 Q C -1.934 174.092 176.000 0.043 0.000 1.012 70 Q CA -1.396 54.451 55.803 0.073 0.000 0.891 70 Q CB -0.291 28.476 28.738 0.048 0.000 1.201 70 Q HN 0.264 nan 8.270 nan 0.000 0.391 71 P HA 0.114 nan 4.420 nan 0.000 0.225 71 P C -0.619 176.674 177.300 -0.012 0.000 1.813 71 P CA 0.322 63.426 63.100 0.008 0.000 1.013 71 P CB -0.141 31.561 31.700 0.004 0.000 1.961 72 M N -0.935 118.654 119.600 -0.018 0.000 2.791 72 M HA 0.780 5.184 4.480 -0.126 0.000 0.286 72 M C -0.262 176.014 176.300 -0.040 0.000 1.238 72 M CA -1.614 53.665 55.300 -0.035 0.000 0.762 72 M CB 0.990 33.557 32.600 -0.054 0.000 1.758 72 M HN -0.134 nan 8.290 nan 0.000 0.447 73 A N 0.733 123.525 122.820 -0.047 0.000 2.561 73 A HA 0.252 4.496 4.320 -0.126 0.000 0.234 73 A C -1.869 175.659 177.584 -0.093 0.000 1.055 73 A CA -0.651 51.353 52.037 -0.054 0.000 0.756 73 A CB -0.983 17.986 19.000 -0.050 0.000 0.986 73 A HN 0.683 nan 8.150 nan 0.000 0.505 74 P HA -0.269 nan 4.420 nan 0.000 0.217 74 P C 1.597 178.720 177.300 -0.294 0.000 1.158 74 P CA 2.748 65.725 63.100 -0.205 0.000 0.887 74 P CB 0.106 31.740 31.700 -0.110 0.000 0.792 75 A N -0.977 121.740 122.820 -0.172 0.000 2.015 75 A HA 0.010 4.255 4.320 -0.126 0.000 0.219 75 A C 2.216 179.720 177.584 -0.134 0.000 1.163 75 A CA 1.738 53.686 52.037 -0.149 0.000 0.646 75 A CB -1.306 17.645 19.000 -0.083 0.000 0.806 75 A HN 0.212 nan 8.150 nan 0.000 0.448 76 A N -0.148 122.602 122.820 -0.116 0.000 1.874 76 A HA 0.323 4.567 4.320 -0.126 0.000 0.214 76 A C 2.479 180.018 177.584 -0.075 0.000 1.189 76 A CA 1.549 53.541 52.037 -0.074 0.000 0.615 76 A CB -0.972 17.992 19.000 -0.060 0.000 0.830 76 A HN 0.920 nan 8.150 nan 0.000 0.443 77 A N 0.163 122.899 122.820 -0.140 0.000 1.902 77 A HA 0.129 4.373 4.320 -0.126 0.000 0.217 77 A C 2.507 179.976 177.584 -0.191 0.000 1.181 77 A CA 2.216 54.182 52.037 -0.119 0.000 0.623 77 A CB -1.091 17.818 19.000 -0.151 0.000 0.818 77 A HN 1.035 nan 8.150 nan 0.000 0.443 78 A N -0.254 122.261 122.820 -0.509 0.000 1.865 78 A HA -0.231 4.013 4.320 -0.126 0.000 0.217 78 A C 2.103 179.652 177.584 -0.058 0.000 1.191 78 A CA 1.944 53.727 52.037 -0.424 0.000 0.623 78 A CB -0.550 18.196 19.000 -0.423 0.000 0.826 78 A HN 0.593 nan 8.150 nan 0.000 0.444 79 E N -0.138 120.031 120.200 -0.052 0.000 2.268 79 E HA -0.210 4.064 4.350 -0.126 0.000 0.195 79 E C 0.285 176.915 176.600 0.050 0.000 0.995 79 E CA 0.777 57.180 56.400 0.005 0.000 0.836 79 E CB -0.252 29.447 29.700 -0.003 0.000 0.763 79 E HN 0.737 nan 8.360 nan 0.000 0.491 80 H N -0.643 118.418 119.070 -0.015 0.000 2.799 80 H HA 0.384 4.865 4.556 -0.126 0.000 0.225 80 H C 0.131 175.485 175.328 0.043 0.000 1.904 80 H CA 0.631 56.685 56.048 0.010 0.000 1.344 80 H CB -0.164 29.600 29.762 0.003 0.000 1.744 80 H HN 0.202 nan 8.280 nan 0.000 0.542 81 A N 0.759 123.541 122.820 -0.063 0.000 2.270 81 A HA 0.258 4.502 4.320 -0.126 0.000 0.166 81 A C 1.499 179.083 177.584 -0.001 0.000 2.220 81 A CA 0.265 52.298 52.037 -0.007 0.000 1.443 81 A CB -0.662 18.432 19.000 0.156 0.000 1.368 81 A HN 1.006 nan 8.150 nan 0.000 0.346 82 G N -0.596 108.209 108.800 0.010 0.000 2.149 82 G HA2 -0.151 3.733 3.960 -0.126 0.000 0.235 82 G HA3 -0.151 3.733 3.960 -0.126 0.000 0.235 82 G C -0.128 174.793 174.900 0.035 0.000 1.018 82 G CA 0.658 45.762 45.100 0.007 0.000 0.728 82 G HN 0.862 nan 8.290 nan 0.000 0.508 83 M N 0.394 120.040 119.600 0.077 0.000 2.165 83 M HA 0.625 5.029 4.480 -0.126 0.000 0.283 83 M C 0.588 176.974 176.300 0.144 0.000 0.978 83 M CA -0.151 55.215 55.300 0.110 0.000 0.948 83 M CB 1.996 34.683 32.600 0.144 0.000 1.599 83 M HN 0.689 nan 8.290 nan 0.000 0.450 84 A N 3.598 126.474 122.820 0.094 0.000 2.599 84 A HA 0.236 4.481 4.320 -0.126 0.000 0.240 84 A C -0.106 177.570 177.584 0.153 0.000 1.109 84 A CA 0.259 52.346 52.037 0.083 0.000 0.798 84 A CB 0.147 19.180 19.000 0.056 0.000 1.050 84 A HN 0.863 nan 8.150 nan 0.000 0.518 85 L N 0.918 122.200 121.223 0.098 0.000 2.468 85 L HA 0.323 4.587 4.340 -0.126 0.000 0.254 85 L C -1.580 175.359 176.870 0.114 0.000 1.171 85 L CA -1.805 53.117 54.840 0.136 0.000 0.809 85 L CB 0.113 42.197 42.059 0.042 0.000 1.155 85 L HN 0.526 nan 8.230 nan 0.000 0.473 86 P HA 0.102 nan 4.420 nan 0.000 0.272 86 P C -1.139 176.189 177.300 0.045 0.000 1.254 86 P CA -0.407 62.734 63.100 0.067 0.000 0.795 86 P CB 0.368 32.105 31.700 0.062 0.000 1.022 87 A N 0.310 123.149 122.820 0.032 0.000 2.295 87 A HA 0.324 4.568 4.320 -0.126 0.000 0.318 87 A C 1.610 179.207 177.584 0.021 0.000 1.134 87 A CA -0.623 51.428 52.037 0.023 0.000 0.827 87 A CB 0.303 19.314 19.000 0.018 0.000 1.136 87 A HN 0.586 nan 8.150 nan 0.000 0.493 88 R N 0.538 121.048 120.500 0.017 0.000 2.119 88 R HA -0.231 4.033 4.340 -0.126 0.000 0.246 88 R C 1.553 177.860 176.300 0.013 0.000 1.146 88 R CA 2.548 58.657 56.100 0.014 0.000 0.962 88 R CB -0.293 30.014 30.300 0.011 0.000 0.863 88 R HN 0.972 nan 8.270 nan 0.000 0.442 89 D N -0.327 120.080 120.400 0.012 0.000 2.117 89 D HA -0.237 4.327 4.640 -0.126 0.000 0.197 89 D C 1.506 177.812 176.300 0.010 0.000 0.987 89 D CA 1.358 55.364 54.000 0.009 0.000 0.829 89 D CB -0.410 40.395 40.800 0.008 0.000 0.961 89 D HN 0.475 nan 8.370 nan 0.000 0.460 90 Q N 0.166 119.973 119.800 0.012 0.000 2.084 90 Q HA -0.072 4.192 4.340 -0.126 0.000 0.202 90 Q C 2.688 178.695 176.000 0.012 0.000 0.978 90 Q CA 1.146 56.956 55.803 0.012 0.000 0.844 90 Q CB -0.010 28.737 28.738 0.015 0.000 0.898 90 Q HN 0.416 nan 8.270 nan 0.000 0.426 91 I N -0.266 120.313 120.570 0.016 0.000 2.286 91 I HA -0.224 3.871 4.170 -0.126 0.000 0.245 91 I C 2.192 178.316 176.117 0.012 0.000 1.104 91 I CA 0.673 61.983 61.300 0.016 0.000 1.397 91 I CB -0.108 37.904 38.000 0.021 0.000 1.072 91 I HN 0.014 nan 8.210 nan 0.000 0.417 92 V N 0.940 120.860 119.914 0.011 0.000 2.307 92 V HA -0.240 3.804 4.120 -0.126 0.000 0.245 92 V C 2.545 178.643 176.094 0.006 0.000 1.045 92 V CA 1.843 64.147 62.300 0.008 0.000 1.024 92 V CB -0.681 31.147 31.823 0.008 0.000 0.651 92 V HN 0.365 nan 8.190 nan 0.000 0.449 93 R N -0.522 119.982 120.500 0.005 0.000 2.075 93 R HA -0.120 4.144 4.340 -0.126 0.000 0.232 93 R C 2.226 178.528 176.300 0.002 0.000 1.126 93 R CA 1.334 57.436 56.100 0.003 0.000 0.963 93 R CB -0.642 29.659 30.300 0.003 0.000 0.858 93 R HN 0.355 nan 8.270 nan 0.000 0.435 94 L N 1.465 122.690 121.223 0.003 0.000 1.971 94 L HA -0.213 4.052 4.340 -0.126 0.000 0.215 94 L C 2.080 178.951 176.870 0.001 0.000 1.072 94 L CA 1.805 56.647 54.840 0.002 0.000 0.758 94 L CB -0.363 41.699 42.059 0.005 0.000 0.889 94 L HN 0.103 nan 8.230 nan 0.000 0.433 95 I N -0.615 119.957 120.570 0.003 0.000 2.179 95 I HA -0.298 3.796 4.170 -0.126 0.000 0.242 95 I C 2.565 178.682 176.117 -0.001 0.000 1.088 95 I CA 1.347 62.648 61.300 0.002 0.000 1.357 95 I CB -0.648 37.354 38.000 0.005 0.000 1.051 95 I HN 0.378 nan 8.210 nan 0.000 0.409 96 A N -0.039 122.781 122.820 -0.000 0.000 1.930 96 A HA -0.220 4.024 4.320 -0.126 0.000 0.217 96 A C 1.987 179.569 177.584 -0.004 0.000 1.175 96 A CA 1.796 53.832 52.037 -0.002 0.000 0.627 96 A CB -0.539 18.460 19.000 -0.001 0.000 0.815 96 A HN 0.336 nan 8.150 nan 0.000 0.443 97 D N -0.140 120.258 120.400 -0.003 0.000 2.263 97 D HA -0.076 4.489 4.640 -0.126 0.000 0.208 97 D C 1.711 178.007 176.300 -0.007 0.000 0.971 97 D CA 0.731 54.728 54.000 -0.005 0.000 0.867 97 D CB -0.124 40.673 40.800 -0.004 0.000 0.929 97 D HN 0.456 nan 8.370 nan 0.000 0.492 98 L N 0.178 121.397 121.223 -0.007 0.000 2.395 98 L HA -0.047 4.217 4.340 -0.126 0.000 0.218 98 L C 0.624 177.487 176.870 -0.012 0.000 1.130 98 L CA 0.107 54.942 54.840 -0.009 0.000 0.826 98 L CB 0.018 42.072 42.059 -0.008 0.000 0.941 98 L HN -0.154 nan 8.230 nan 0.000 0.451 99 D N 0.561 120.954 120.400 -0.012 0.000 2.351 99 D HA 0.151 4.716 4.640 -0.126 0.000 0.251 99 D C -0.117 176.173 176.300 -0.016 0.000 1.137 99 D CA 0.055 54.046 54.000 -0.015 0.000 0.879 99 D CB 0.662 41.453 40.800 -0.015 0.000 1.181 99 D HN -0.102 nan 8.370 nan 0.000 0.448 100 R N 3.737 124.225 120.500 -0.020 0.000 2.807 100 R HA 0.446 4.711 4.340 -0.126 0.000 0.276 100 R C -2.423 173.863 176.300 -0.023 0.000 0.979 100 R CA -1.953 54.135 56.100 -0.020 0.000 0.928 100 R CB 1.320 31.608 30.300 -0.020 0.000 1.191 100 R HN 0.450 nan 8.270 nan 0.000 0.471 101 P HA -0.035 nan 4.420 nan 0.000 0.264 101 P C 0.650 177.933 177.300 -0.028 0.000 1.193 101 P CA 0.822 63.907 63.100 -0.024 0.000 0.763 101 P CB 0.404 32.092 31.700 -0.020 0.000 0.810 102 G N 2.411 111.190 108.800 -0.035 0.000 2.205 102 G HA2 -0.289 3.595 3.960 -0.126 0.000 0.261 102 G HA3 -0.289 3.595 3.960 -0.126 0.000 0.261 102 G C 0.329 175.200 174.900 -0.048 0.000 0.980 102 G CA 0.212 45.288 45.100 -0.041 0.000 0.632 102 G HN 0.758 nan 8.290 nan 0.000 0.533 103 R N 0.413 120.887 120.500 -0.045 0.000 2.265 103 R HA 0.649 4.914 4.340 -0.126 0.000 0.319 103 R C 0.228 176.493 176.300 -0.058 0.000 1.006 103 R CA -0.795 55.277 56.100 -0.047 0.000 0.880 103 R CB 0.451 30.730 30.300 -0.035 0.000 1.077 103 R HN 0.158 nan 8.270 nan 0.000 0.454 104 L N 4.731 125.911 121.223 -0.070 0.000 2.278 104 L HA 0.290 4.554 4.340 -0.126 0.000 0.287 104 L C -0.812 176.024 176.870 -0.057 0.000 1.072 104 L CA 0.121 54.912 54.840 -0.081 0.000 0.819 104 L CB 1.460 43.450 42.059 -0.114 0.000 1.176 104 L HN 0.793 nan 8.230 nan 0.000 0.435 105 T N 6.398 120.925 114.554 -0.045 0.000 2.758 105 T HA 0.480 4.755 4.350 -0.126 0.000 0.285 105 T C -0.021 174.666 174.700 -0.021 0.000 0.981 105 T CA -0.354 61.730 62.100 -0.028 0.000 0.965 105 T CB 1.008 69.864 68.868 -0.019 0.000 0.927 105 T HN 0.386 nan 8.240 nan 0.000 0.448 106 L N 3.362 124.578 121.223 -0.013 0.000 2.307 106 L HA 0.676 4.940 4.340 -0.126 0.000 0.284 106 L C -0.508 176.368 176.870 0.011 0.000 1.023 106 L CA -1.157 53.684 54.840 0.002 0.000 0.810 106 L CB 1.643 43.706 42.059 0.007 0.000 1.231 106 L HN 0.302 nan 8.230 nan 0.000 0.423 107 V N 2.381 122.306 119.914 0.019 0.000 2.350 107 V HA 0.251 4.295 4.120 -0.126 0.000 0.285 107 V C -0.036 176.076 176.094 0.029 0.000 1.014 107 V CA -0.586 61.727 62.300 0.021 0.000 0.831 107 V CB 1.547 33.382 31.823 0.019 0.000 1.000 107 V HN 0.742 nan 8.190 nan 0.000 0.433 108 E N 3.338 123.557 120.200 0.030 0.000 2.227 108 E HA 0.576 4.850 4.350 -0.126 0.000 0.282 108 E C 0.533 177.152 176.600 0.031 0.000 1.015 108 E CA -0.170 56.251 56.400 0.035 0.000 0.823 108 E CB 1.606 31.329 29.700 0.038 0.000 1.081 108 E HN 0.771 nan 8.360 nan 0.000 0.396 109 G N 2.541 111.359 108.800 0.030 0.000 2.582 109 G HA2 0.551 4.435 3.960 -0.126 0.000 0.232 109 G HA3 0.551 4.435 3.960 -0.126 0.000 0.232 109 G C -0.923 173.993 174.900 0.027 0.000 1.458 109 G CA -0.108 45.009 45.100 0.027 0.000 1.062 109 G HN 0.616 nan 8.290 nan 0.000 0.566 110 A N -1.612 121.221 122.820 0.022 0.000 2.330 110 A HA 0.765 5.010 4.320 -0.126 0.000 0.313 110 A C 0.740 178.328 177.584 0.008 0.000 1.124 110 A CA 0.698 52.746 52.037 0.018 0.000 0.774 110 A CB 0.545 19.557 19.000 0.019 0.000 1.198 110 A HN 2.528 nan 8.150 nan 0.000 0.465 111 G N 1.714 110.518 108.800 0.007 0.000 2.547 111 G HA2 0.212 4.096 3.960 -0.126 0.000 0.271 111 G HA3 0.212 4.096 3.960 -0.126 0.000 0.271 111 G C 0.741 175.637 174.900 -0.006 0.000 1.209 111 G CA 0.210 45.307 45.100 -0.005 0.000 0.959 111 G HN 2.020 nan 8.290 nan 0.000 0.563 112 G N -1.751 107.036 108.800 -0.021 0.000 2.543 112 G HA2 0.606 4.490 3.960 -0.126 0.000 0.290 112 G HA3 0.606 4.490 3.960 -0.126 0.000 0.290 112 G C 1.214 176.107 174.900 -0.011 0.000 1.310 112 G CA 0.365 45.452 45.100 -0.022 0.000 1.025 112 G HN 1.444 nan 8.290 nan 0.000 0.502 113 L N -0.838 120.381 121.223 -0.007 0.000 2.079 113 L HA 0.045 4.310 4.340 -0.126 0.000 0.210 113 L C 2.204 179.074 176.870 -0.000 0.000 1.081 113 L CA 1.647 56.489 54.840 0.002 0.000 0.752 113 L CB -0.194 41.869 42.059 0.007 0.000 0.896 113 L HN 0.429 nan 8.230 nan 0.000 0.433 114 L N -0.957 120.262 121.223 -0.007 0.000 2.667 114 L HA 0.172 4.436 4.340 -0.126 0.000 0.232 114 L C 0.286 177.150 176.870 -0.010 0.000 1.138 114 L CA -0.614 54.222 54.840 -0.006 0.000 0.921 114 L CB 0.111 42.166 42.059 -0.006 0.000 1.180 114 L HN -0.137 nan 8.230 nan 0.000 0.487 115 V N 1.550 121.456 119.914 -0.012 0.000 2.617 115 V HA -0.144 3.900 4.120 -0.126 0.000 0.304 115 V C 0.890 176.977 176.094 -0.011 0.000 1.040 115 V CA 0.168 62.459 62.300 -0.015 0.000 1.149 115 V CB 0.535 32.349 31.823 -0.014 0.000 0.914 115 V HN 0.381 nan 8.190 nan 0.000 0.487 116 E N 4.531 124.721 120.200 -0.016 0.000 2.265 116 E HA 0.116 4.390 4.350 -0.126 0.000 0.272 116 E C 0.388 176.979 176.600 -0.015 0.000 1.067 116 E CA -0.210 56.180 56.400 -0.015 0.000 0.900 116 E CB 0.469 30.157 29.700 -0.021 0.000 1.017 116 E HN 0.682 nan 8.360 nan 0.000 0.431 117 L N 3.435 124.656 121.223 -0.002 0.000 2.425 117 L HA 0.364 4.629 4.340 -0.126 0.000 0.215 117 L C 0.757 177.637 176.870 0.016 0.000 1.065 117 L CA 0.271 55.117 54.840 0.009 0.000 0.842 117 L CB 0.261 42.331 42.059 0.018 0.000 1.033 117 L HN 0.547 nan 8.230 nan 0.000 0.474 118 A N -0.374 122.453 122.820 0.011 0.000 2.530 118 A HA 0.601 4.845 4.320 -0.126 0.000 0.288 118 A C -1.122 176.467 177.584 0.009 0.000 1.172 118 A CA -0.621 51.426 52.037 0.017 0.000 0.733 118 A CB 1.137 20.150 19.000 0.020 0.000 1.320 118 A HN 0.057 nan 8.150 nan 0.000 0.419 119 E N 1.064 121.271 120.200 0.012 0.000 2.277 119 E HA 0.487 4.762 4.350 -0.126 0.000 0.274 119 E C -2.493 174.111 176.600 0.008 0.000 1.022 119 E CA -1.642 54.762 56.400 0.007 0.000 0.853 119 E CB 0.965 30.671 29.700 0.010 0.000 1.086 119 E HN 0.411 nan 8.360 nan 0.000 0.397 120 P HA 0.180 nan 4.420 nan 0.000 0.296 120 P C 0.300 177.601 177.300 0.000 0.000 1.306 120 P CA -0.333 62.768 63.100 0.002 0.000 0.818 120 P CB 1.187 32.888 31.700 0.002 0.000 0.969 121 G N 2.060 110.859 108.800 -0.003 0.000 2.283 121 G HA2 -0.197 3.688 3.960 -0.126 0.000 0.280 121 G HA3 -0.197 3.688 3.960 -0.126 0.000 0.280 121 G C -0.007 174.893 174.900 -0.001 0.000 1.029 121 G CA -0.025 45.073 45.100 -0.003 0.000 0.840 121 G HN 0.514 nan 8.290 nan 0.000 0.505 122 V N 1.134 121.048 119.914 0.001 0.000 2.498 122 V HA 0.700 4.744 4.120 -0.126 0.000 0.279 122 V C 1.003 177.100 176.094 0.004 0.000 1.048 122 V CA 0.351 62.653 62.300 0.004 0.000 0.967 122 V CB 1.322 33.150 31.823 0.007 0.000 0.988 122 V HN 0.776 nan 8.190 nan 0.000 0.473 123 T N 1.897 116.455 114.554 0.006 0.000 2.905 123 T HA 0.461 4.735 4.350 -0.126 0.000 0.283 123 T C 0.953 175.658 174.700 0.010 0.000 1.031 123 T CA -0.694 61.410 62.100 0.006 0.000 1.002 123 T CB 1.329 70.199 68.868 0.004 0.000 1.200 123 T HN 0.315 nan 8.240 nan 0.000 0.560 124 L N 0.205 121.435 121.223 0.011 0.000 2.275 124 L HA 0.007 4.272 4.340 -0.126 0.000 0.215 124 L C 2.953 179.832 176.870 0.015 0.000 1.119 124 L CA 1.098 55.947 54.840 0.015 0.000 0.790 124 L CB -0.322 41.747 42.059 0.017 0.000 0.919 124 L HN 0.751 nan 8.230 nan 0.000 0.443 125 R N -0.109 120.399 120.500 0.013 0.000 2.093 125 R HA -0.138 4.126 4.340 -0.126 0.000 0.224 125 R C 1.559 177.867 176.300 0.012 0.000 1.101 125 R CA 1.411 57.519 56.100 0.013 0.000 0.979 125 R CB -0.124 30.183 30.300 0.012 0.000 0.877 125 R HN 0.381 nan 8.270 nan 0.000 0.441 126 D N 0.528 120.934 120.400 0.011 0.000 2.097 126 D HA -0.131 4.434 4.640 -0.126 0.000 0.195 126 D C 2.039 178.346 176.300 0.011 0.000 0.989 126 D CA 1.242 55.248 54.000 0.010 0.000 0.827 126 D CB -0.218 40.587 40.800 0.009 0.000 0.966 126 D HN 0.079 nan 8.370 nan 0.000 0.456 127 V N 1.929 121.850 119.914 0.012 0.000 2.282 127 V HA -0.294 3.751 4.120 -0.126 0.000 0.249 127 V C 2.649 178.750 176.094 0.013 0.000 1.057 127 V CA 2.064 64.371 62.300 0.013 0.000 1.032 127 V CB -0.907 30.924 31.823 0.014 0.000 0.645 127 V HN 0.198 nan 8.190 nan 0.000 0.447 128 A N -0.492 122.336 122.820 0.015 0.000 1.902 128 A HA -0.150 4.095 4.320 -0.126 0.000 0.217 128 A C 2.396 179.989 177.584 0.014 0.000 1.181 128 A CA 2.041 54.088 52.037 0.016 0.000 0.623 128 A CB -0.663 18.349 19.000 0.020 0.000 0.818 128 A HN 0.340 nan 8.150 nan 0.000 0.443 129 V N 0.726 120.647 119.914 0.013 0.000 2.261 129 V HA -0.246 3.798 4.120 -0.126 0.000 0.246 129 V C 2.058 178.157 176.094 0.009 0.000 1.047 129 V CA 2.355 64.662 62.300 0.011 0.000 1.015 129 V CB -0.807 31.022 31.823 0.010 0.000 0.642 129 V HN 0.497 nan 8.190 nan 0.000 0.446 130 D N 0.101 120.507 120.400 0.009 0.000 2.309 130 D HA -0.091 4.474 4.640 -0.126 0.000 0.212 130 D C 1.643 177.947 176.300 0.006 0.000 0.968 130 D CA 1.538 55.543 54.000 0.007 0.000 0.882 130 D CB -0.004 40.801 40.800 0.007 0.000 0.918 130 D HN 0.568 nan 8.370 nan 0.000 0.503 131 V N -3.701 116.217 119.914 0.007 0.000 3.427 131 V HA 0.608 4.652 4.120 -0.126 0.000 0.305 131 V C 0.883 176.980 176.094 0.005 0.000 1.412 131 V CA 0.159 62.462 62.300 0.005 0.000 1.086 131 V CB -0.254 31.572 31.823 0.005 0.000 0.964 131 V HN 0.059 nan 8.190 nan 0.000 0.439 132 A N 0.137 122.961 122.820 0.007 0.000 2.640 132 A HA 0.021 4.266 4.320 -0.126 0.000 0.300 132 A C 0.737 178.327 177.584 0.010 0.000 1.499 132 A CA 0.822 52.864 52.037 0.008 0.000 0.759 132 A CB -1.908 17.095 19.000 0.006 0.000 1.048 132 A HN 2.266 nan 8.150 nan 0.000 0.450 133 A N -0.284 122.543 122.820 0.013 0.000 2.327 133 A HA 0.836 5.081 4.320 -0.126 0.000 0.283 133 A C 0.827 178.426 177.584 0.025 0.000 1.127 133 A CA 0.424 52.471 52.037 0.016 0.000 0.810 133 A CB 0.506 19.516 19.000 0.017 0.000 1.066 133 A HN 2.300 nan 8.150 nan 0.000 0.492 134 A N 0.816 123.656 122.820 0.033 0.000 2.272 134 A HA 0.707 4.952 4.320 -0.126 0.000 0.275 134 A C 0.459 178.076 177.584 0.056 0.000 1.096 134 A CA 0.186 52.252 52.037 0.049 0.000 0.822 134 A CB 0.306 19.346 19.000 0.067 0.000 1.088 134 A HN 2.205 nan 8.150 nan 0.000 0.495 135 A N -0.141 122.717 122.820 0.064 0.000 2.355 135 A HA 0.630 4.874 4.320 -0.126 0.000 0.317 135 A C -1.053 176.582 177.584 0.085 0.000 1.094 135 A CA -0.419 51.657 52.037 0.065 0.000 0.764 135 A CB 0.922 19.951 19.000 0.048 0.000 1.230 135 A HN 1.162 nan 8.150 nan 0.000 0.448 136 L N 3.235 124.516 121.223 0.097 0.000 2.287 136 L HA 0.667 4.931 4.340 -0.126 0.000 0.287 136 L C -0.411 176.508 176.870 0.082 0.000 1.022 136 L CA -0.457 54.450 54.840 0.112 0.000 0.814 136 L CB 1.678 43.838 42.059 0.170 0.000 1.217 136 L HN 0.695 nan 8.230 nan 0.000 0.420 137 V N 6.522 126.472 119.914 0.060 0.000 2.417 137 V HA 0.640 4.684 4.120 -0.126 0.000 0.291 137 V C -0.872 175.251 176.094 0.048 0.000 1.024 137 V CA -0.412 61.917 62.300 0.050 0.000 0.861 137 V CB 1.899 33.744 31.823 0.038 0.000 0.985 137 V HN 0.507 nan 8.190 nan 0.000 0.436 138 V N 7.396 127.344 119.914 0.056 0.000 2.439 138 V HA 0.652 4.696 4.120 -0.126 0.000 0.282 138 V C 0.121 176.247 176.094 0.052 0.000 1.039 138 V CA 0.136 62.471 62.300 0.059 0.000 0.913 138 V CB 1.480 33.347 31.823 0.073 0.000 0.983 138 V HN 1.076 nan 8.190 nan 0.000 0.460 139 V N 1.578 121.523 119.914 0.051 0.000 2.962 139 V HA 0.835 4.880 4.120 -0.126 0.000 0.313 139 V C 0.037 176.174 176.094 0.071 0.000 1.099 139 V CA -0.427 61.910 62.300 0.061 0.000 0.971 139 V CB 1.880 33.733 31.823 0.051 0.000 1.028 139 V HN 0.893 nan 8.190 nan 0.000 0.430 140 T N 0.518 115.121 114.554 0.082 0.000 2.788 140 T HA 0.656 4.930 4.350 -0.126 0.000 0.287 140 T C 0.893 175.652 174.700 0.098 0.000 1.007 140 T CA 0.100 62.252 62.100 0.087 0.000 1.005 140 T CB 1.466 70.382 68.868 0.079 0.000 1.012 140 T HN 1.843 nan 8.240 nan 0.000 0.530 141 A N 0.448 123.339 122.820 0.117 0.000 2.387 141 A HA 0.291 4.535 4.320 -0.126 0.000 0.234 141 A C 0.550 178.178 177.584 0.073 0.000 1.253 141 A CA -0.438 51.686 52.037 0.145 0.000 0.894 141 A CB -0.291 18.874 19.000 0.275 0.000 0.963 141 A HN 0.840 nan 8.150 nan 0.000 0.508 142 D N -0.436 119.992 120.400 0.048 0.000 2.451 142 D HA 0.165 4.729 4.640 -0.126 0.000 0.259 142 D C 0.058 176.364 176.300 0.010 0.000 1.201 142 D CA -0.430 53.582 54.000 0.020 0.000 1.028 142 D CB 0.512 41.324 40.800 0.020 0.000 1.095 142 D HN -0.019 nan 8.370 nan 0.000 0.539 143 L N 0.815 122.035 121.223 -0.005 0.000 2.584 143 L HA 0.138 4.403 4.340 -0.126 0.000 0.272 143 L C 1.431 178.273 176.870 -0.047 0.000 1.195 143 L CA 1.443 56.269 54.840 -0.023 0.000 0.920 143 L CB -0.378 41.668 42.059 -0.021 0.000 1.173 143 L HN 0.853 nan 8.230 nan 0.000 0.489 144 G N 2.845 111.589 108.800 -0.092 0.000 2.218 144 G HA2 -0.310 3.574 3.960 -0.126 0.000 0.216 144 G HA3 -0.310 3.574 3.960 -0.126 0.000 0.216 144 G C 0.974 175.714 174.900 -0.265 0.000 0.994 144 G CA 0.573 45.536 45.100 -0.228 0.000 0.637 144 G HN 0.607 nan 8.290 nan 0.000 0.505 145 T N 0.198 114.705 114.554 -0.080 0.000 2.867 145 T HA 0.048 4.322 4.350 -0.126 0.000 0.268 145 T C 2.443 177.143 174.700 -0.001 0.000 1.057 145 T CA 1.980 64.085 62.100 0.007 0.000 1.136 145 T CB -0.204 68.691 68.868 0.045 0.000 0.874 145 T HN 0.166 nan 8.240 nan 0.000 0.466 146 L N 2.072 123.275 121.223 -0.033 0.000 2.027 146 L HA 0.093 4.357 4.340 -0.126 0.000 0.206 146 L C 2.429 179.285 176.870 -0.024 0.000 1.074 146 L CA 1.735 56.563 54.840 -0.020 0.000 0.745 146 L CB -1.479 40.566 42.059 -0.024 0.000 0.898 146 L HN 0.371 nan 8.230 nan 0.000 0.433 147 N N -0.731 117.923 118.700 -0.075 0.000 2.084 147 N HA -0.207 4.457 4.740 -0.126 0.000 0.190 147 N C 1.977 177.500 175.510 0.022 0.000 1.030 147 N CA 1.724 54.737 53.050 -0.062 0.000 0.849 147 N CB -0.171 38.238 38.487 -0.130 0.000 1.012 147 N HN 0.513 nan 8.380 nan 0.000 0.423 148 H N -1.457 117.618 119.070 0.009 0.000 2.387 148 H HA -0.061 4.419 4.556 -0.128 0.000 0.299 148 H C 1.573 176.907 175.328 0.010 0.000 1.099 148 H CA 1.587 57.641 56.048 0.010 0.000 1.315 148 H CB -0.027 29.743 29.762 0.012 0.000 1.380 148 H HN 0.262 nan 8.280 nan 0.000 0.513 149 T N 0.817 115.449 114.554 0.130 0.000 2.643 149 T HA -0.130 4.145 4.350 -0.126 0.000 0.264 149 T C 1.805 176.535 174.700 0.050 0.000 1.045 149 T CA 1.266 63.409 62.100 0.072 0.000 1.155 149 T CB -0.128 68.768 68.868 0.046 0.000 0.863 149 T HN 0.318 nan 8.240 nan 0.000 0.420 150 K N 0.440 120.863 120.400 0.038 0.000 2.160 150 K HA -0.059 4.185 4.320 -0.126 0.000 0.206 150 K C 2.073 178.693 176.600 0.033 0.000 1.047 150 K CA 0.864 57.167 56.287 0.027 0.000 0.930 150 K CB -0.271 32.239 32.500 0.017 0.000 0.720 150 K HN 0.088 nan 8.250 nan 0.000 0.450 151 L N 0.664 121.917 121.223 0.050 0.000 2.109 151 L HA -0.093 4.171 4.340 -0.126 0.000 0.207 151 L C 1.991 178.885 176.870 0.040 0.000 1.086 151 L CA 1.816 56.687 54.840 0.050 0.000 0.760 151 L CB -0.581 41.527 42.059 0.081 0.000 0.910 151 L HN 0.115 nan 8.230 nan 0.000 0.437 152 T N -0.916 113.663 114.554 0.043 0.000 2.851 152 T HA -0.081 4.194 4.350 -0.126 0.000 0.262 152 T C 1.826 176.541 174.700 0.026 0.000 1.043 152 T CA 0.765 62.883 62.100 0.030 0.000 1.140 152 T CB -0.093 68.795 68.868 0.032 0.000 0.872 152 T HN 0.051 nan 8.240 nan 0.000 0.446 153 L N 1.245 122.484 121.223 0.026 0.000 2.083 153 L HA 0.013 4.278 4.340 -0.126 0.000 0.209 153 L C 2.452 179.333 176.870 0.018 0.000 1.083 153 L CA 1.584 56.436 54.840 0.020 0.000 0.752 153 L CB -0.706 41.363 42.059 0.017 0.000 0.899 153 L HN 0.285 nan 8.230 nan 0.000 0.433 154 E N -1.051 119.160 120.200 0.018 0.000 2.150 154 E HA -0.161 4.113 4.350 -0.126 0.000 0.193 154 E C 2.183 178.792 176.600 0.015 0.000 0.985 154 E CA 0.885 57.294 56.400 0.016 0.000 0.814 154 E CB 0.014 29.724 29.700 0.016 0.000 0.752 154 E HN 0.490 nan 8.360 nan 0.000 0.466 155 A N 0.381 123.211 122.820 0.017 0.000 2.016 155 A HA -0.053 4.191 4.320 -0.126 0.000 0.217 155 A C 2.022 179.615 177.584 0.014 0.000 1.162 155 A CA 0.547 52.592 52.037 0.014 0.000 0.662 155 A CB -0.262 18.746 19.000 0.014 0.000 0.812 155 A HN 0.169 nan 8.150 nan 0.000 0.450 156 L N -0.868 120.365 121.223 0.017 0.000 2.044 156 L HA -0.120 4.144 4.340 -0.126 0.000 0.205 156 L C 3.055 179.935 176.870 0.016 0.000 1.075 156 L CA 1.047 55.898 54.840 0.018 0.000 0.747 156 L CB -0.528 41.543 42.059 0.021 0.000 0.903 156 L HN 0.402 nan 8.230 nan 0.000 0.435 157 A N 0.024 122.854 122.820 0.016 0.000 2.019 157 A HA -0.120 4.124 4.320 -0.126 0.000 0.219 157 A C 2.426 180.018 177.584 0.012 0.000 1.164 157 A CA 1.530 53.575 52.037 0.014 0.000 0.644 157 A CB -0.561 18.447 19.000 0.013 0.000 0.805 157 A HN 0.408 nan 8.150 nan 0.000 0.449 158 A N -1.632 121.196 122.820 0.012 0.000 2.066 158 A HA -0.040 4.204 4.320 -0.126 0.000 0.218 158 A C 1.763 179.353 177.584 0.010 0.000 1.157 158 A CA 1.197 53.240 52.037 0.010 0.000 0.670 158 A CB -0.102 18.904 19.000 0.010 0.000 0.804 158 A HN 0.415 nan 8.150 nan 0.000 0.453 159 Q N -1.228 118.579 119.800 0.011 0.000 2.172 159 Q HA 0.176 4.441 4.340 -0.126 0.000 0.217 159 Q C -0.453 175.554 176.000 0.012 0.000 0.832 159 Q CA 0.014 55.824 55.803 0.011 0.000 1.010 159 Q CB 0.684 29.429 28.738 0.011 0.000 1.133 159 Q HN 0.672 nan 8.270 nan 0.000 0.489 160 Q N -0.940 118.868 119.800 0.013 0.000 2.481 160 Q HA -0.148 4.117 4.340 -0.126 0.000 0.272 160 Q C -0.589 175.421 176.000 0.016 0.000 1.157 160 Q CA 0.450 56.261 55.803 0.014 0.000 0.935 160 Q CB -2.055 26.691 28.738 0.012 0.000 1.338 160 Q HN 0.123 nan 8.270 nan 0.000 0.494 161 V N 0.596 120.521 119.914 0.018 0.000 2.488 161 V HA 0.228 4.272 4.120 -0.126 0.000 0.277 161 V C 1.054 177.164 176.094 0.026 0.000 1.046 161 V CA -0.019 62.294 62.300 0.022 0.000 0.986 161 V CB 1.533 33.369 31.823 0.023 0.000 0.989 161 V HN 0.325 nan 8.190 nan 0.000 0.475 165 G N -1.177 107.626 108.800 0.005 0.000 2.346 165 G HA2 0.495 4.379 3.960 -0.126 0.000 0.294 165 G HA3 0.495 4.379 3.960 -0.126 0.000 0.294 165 G C -1.959 172.904 174.900 -0.063 0.000 1.294 165 G CA -0.304 44.740 45.100 -0.092 0.000 0.962 165 G HN 0.852 nan 8.290 nan 0.000 0.508 166 L N -0.578 120.584 121.223 -0.101 0.000 2.322 166 L HA 0.907 5.171 4.340 -0.126 0.000 0.269 166 L C 0.144 176.968 176.870 -0.077 0.000 1.012 166 L CA -1.127 53.675 54.840 -0.062 0.000 0.815 166 L CB 1.856 43.877 42.059 -0.064 0.000 1.295 166 L HN 0.696 nan 8.230 nan 0.000 0.438 167 V N 2.668 122.564 119.914 -0.030 0.000 2.668 167 V HA 0.416 4.460 4.120 -0.126 0.000 0.304 167 V C -0.274 175.808 176.094 -0.021 0.000 1.071 167 V CA -0.628 61.646 62.300 -0.043 0.000 0.894 167 V CB 1.992 33.838 31.823 0.038 0.000 1.008 167 V HN 0.499 nan 8.190 nan 0.000 0.425 168 I N 3.735 124.272 120.570 -0.055 0.000 2.436 168 I HA 0.205 4.299 4.170 -0.126 0.000 0.289 168 I C 1.722 177.863 176.117 0.040 0.000 1.083 168 I CA 0.504 61.811 61.300 0.012 0.000 1.372 168 I CB 1.050 39.072 38.000 0.036 0.000 1.408 168 I HN 0.821 nan 8.210 nan 0.000 0.516 169 G N 3.955 112.796 108.800 0.068 0.000 2.471 169 G HA2 -0.121 3.764 3.960 -0.126 0.000 0.219 169 G HA3 -0.121 3.764 3.960 -0.126 0.000 0.219 169 G C 0.652 175.607 174.900 0.091 0.000 1.125 169 G CA 0.401 45.549 45.100 0.079 0.000 0.775 169 G HN 0.532 nan 8.290 nan 0.000 0.548 170 S N -1.041 114.727 115.700 0.114 0.000 2.649 170 S HA 0.424 4.818 4.470 -0.126 0.000 0.274 170 S C -1.924 172.799 174.600 0.206 0.000 1.176 170 S CA -0.845 57.430 58.200 0.125 0.000 0.988 170 S CB 0.608 63.855 63.200 0.079 0.000 1.071 170 S HN 0.284 nan 8.310 nan 0.000 0.478 171 W N 7.217 128.502 121.300 -0.026 0.000 2.361 171 W HA 0.432 5.039 4.660 -0.089 0.000 0.314 171 W C -3.025 173.479 176.519 -0.024 0.000 1.041 171 W CA -2.446 54.880 57.345 -0.032 0.000 1.241 171 W CB 1.426 30.855 29.460 -0.050 0.000 1.279 171 W HN 0.462 nan 8.180 nan 0.000 0.436 172 P HA -0.077 nan 4.420 nan 0.000 0.267 172 P C 0.557 177.622 177.300 -0.393 0.000 1.200 172 P CA 0.649 63.483 63.100 -0.444 0.000 0.772 172 P CB 1.088 32.495 31.700 -0.488 0.000 0.855 173 D N 2.987 123.265 120.400 -0.203 0.000 2.085 173 D HA -0.028 4.537 4.640 -0.126 0.000 0.199 173 D C -1.308 174.914 176.300 -0.130 0.000 0.981 173 D CA 1.440 55.366 54.000 -0.123 0.000 0.834 173 D CB -2.526 38.232 40.800 -0.071 0.000 0.992 173 D HN 0.350 nan 8.370 nan 0.000 0.457 174 P HA 0.282 nan 4.420 nan 0.000 0.283 174 P C -2.244 174.924 177.300 -0.220 0.000 1.412 174 P CA -1.389 61.630 63.100 -0.135 0.000 0.912 174 P CB 1.171 32.812 31.700 -0.098 0.000 1.132 175 P HA -0.026 nan 4.420 nan 0.000 0.234 175 P C 0.766 177.836 177.300 -0.384 0.000 1.162 175 P CA 0.971 63.785 63.100 -0.476 0.000 0.759 175 P CB -0.352 31.156 31.700 -0.319 0.000 0.813 176 G N -0.634 108.030 108.800 -0.227 0.000 2.967 176 G HA2 -0.273 3.611 3.960 -0.126 0.000 0.684 176 G HA3 -0.273 3.611 3.960 -0.126 0.000 0.684 176 G C 0.468 175.305 174.900 -0.105 0.000 1.596 176 G CA -0.512 44.492 45.100 -0.160 0.000 1.102 176 G HN 0.237 nan 8.290 nan 0.000 0.596 177 L N 1.415 122.599 121.223 -0.066 0.000 2.049 177 L HA -0.064 4.200 4.340 -0.126 0.000 0.203 177 L C 3.155 180.012 176.870 -0.022 0.000 1.074 177 L CA 1.422 56.242 54.840 -0.034 0.000 0.749 177 L CB -0.742 41.301 42.059 -0.027 0.000 0.907 177 L HN 0.558 nan 8.230 nan 0.000 0.439 178 V N 0.345 120.241 119.914 -0.029 0.000 2.233 178 V HA -0.340 3.704 4.120 -0.126 0.000 0.247 178 V C 2.779 178.873 176.094 0.001 0.000 1.050 178 V CA 1.980 64.271 62.300 -0.015 0.000 1.010 178 V CB -1.080 30.730 31.823 -0.022 0.000 0.637 178 V HN 0.507 nan 8.190 nan 0.000 0.444 179 A N -0.076 122.724 122.820 -0.033 0.000 1.917 179 A HA -0.204 4.040 4.320 -0.126 0.000 0.219 179 A C 2.386 180.049 177.584 0.130 0.000 1.182 179 A CA 2.537 54.566 52.037 -0.013 0.000 0.633 179 A CB -0.828 18.029 19.000 -0.239 0.000 0.819 179 A HN 0.635 nan 8.150 nan 0.000 0.448 180 A N -0.003 122.868 122.820 0.085 0.000 1.897 180 A HA -0.019 4.225 4.320 -0.126 0.000 0.215 180 A C 2.511 180.186 177.584 0.151 0.000 1.181 180 A CA 2.146 54.307 52.037 0.207 0.000 0.620 180 A CB -0.869 18.200 19.000 0.115 0.000 0.821 180 A HN 0.926 nan 8.150 nan 0.000 0.443 181 S N 0.548 116.296 115.700 0.081 0.000 2.357 181 S HA -0.179 4.215 4.470 -0.126 0.000 0.221 181 S C 1.761 176.394 174.600 0.055 0.000 1.031 181 S CA 1.177 59.408 58.200 0.052 0.000 0.982 181 S CB -0.721 62.495 63.200 0.027 0.000 0.853 181 S HN 0.509 nan 8.310 nan 0.000 0.458 182 N N 2.015 120.755 118.700 0.066 0.000 2.060 182 N HA -0.162 4.503 4.740 -0.126 0.000 0.195 182 N C 1.843 177.399 175.510 0.077 0.000 1.028 182 N CA 1.607 54.697 53.050 0.068 0.000 0.861 182 N CB -0.605 37.928 38.487 0.078 0.000 1.029 182 N HN 0.521 nan 8.380 nan 0.000 0.428 183 R N 0.684 121.263 120.500 0.133 0.000 2.081 183 R HA -0.007 4.257 4.340 -0.126 0.000 0.235 183 R C 2.001 178.292 176.300 -0.015 0.000 1.131 183 R CA 1.382 57.505 56.100 0.039 0.000 0.960 183 R CB -0.130 30.148 30.300 -0.036 0.000 0.856 183 R HN 0.153 nan 8.270 nan 0.000 0.436 184 S N 0.536 116.245 115.700 0.015 0.000 2.368 184 S HA -0.132 4.262 4.470 -0.126 0.000 0.225 184 S C 1.988 176.581 174.600 -0.011 0.000 1.030 184 S CA 1.212 59.409 58.200 -0.006 0.000 0.999 184 S CB -0.204 63.001 63.200 0.010 0.000 0.844 184 S HN 0.551 nan 8.310 nan 0.000 0.459 185 A N 1.685 124.505 122.820 0.001 0.000 1.858 185 A HA -0.029 4.215 4.320 -0.126 0.000 0.216 185 A C 2.143 179.719 177.584 -0.014 0.000 1.190 185 A CA 1.284 53.318 52.037 -0.004 0.000 0.617 185 A CB -0.909 18.092 19.000 0.002 0.000 0.827 185 A HN 0.432 nan 8.150 nan 0.000 0.443 186 L N -0.575 120.639 121.223 -0.014 0.000 2.013 186 L HA -0.266 3.998 4.340 -0.126 0.000 0.212 186 L C 3.066 179.909 176.870 -0.046 0.000 1.073 186 L CA 1.293 56.118 54.840 -0.026 0.000 0.753 186 L CB -0.590 41.453 42.059 -0.027 0.000 0.890 186 L HN 0.447 nan 8.230 nan 0.000 0.432 187 A N 0.064 122.849 122.820 -0.059 0.000 2.024 187 A HA -0.196 4.048 4.320 -0.126 0.000 0.220 187 A C 2.333 179.884 177.584 -0.055 0.000 1.164 187 A CA 1.555 53.548 52.037 -0.073 0.000 0.643 187 A CB -0.455 18.494 19.000 -0.085 0.000 0.806 187 A HN 0.427 nan 8.150 nan 0.000 0.451 188 R N -0.872 119.605 120.500 -0.039 0.000 2.210 188 R HA 0.245 4.510 4.340 -0.126 0.000 0.203 188 R C 1.655 177.940 176.300 -0.026 0.000 1.010 188 R CA 0.829 56.911 56.100 -0.030 0.000 1.008 188 R CB -0.201 30.086 30.300 -0.022 0.000 0.923 188 R HN 0.530 nan 8.270 nan 0.000 0.469 189 I N 0.516 121.071 120.570 -0.026 0.000 2.339 189 I HA -0.017 4.078 4.170 -0.126 0.000 0.245 189 I C 1.053 177.154 176.117 -0.027 0.000 1.096 189 I CA 0.515 61.803 61.300 -0.021 0.000 1.408 189 I CB 0.085 38.075 38.000 -0.016 0.000 1.092 189 I HN 0.072 nan 8.210 nan 0.000 0.423 190 A N -0.205 122.591 122.820 -0.040 0.000 2.583 190 A HA 0.620 4.865 4.320 -0.126 0.000 0.289 190 A C -0.697 176.840 177.584 -0.078 0.000 1.151 190 A CA -0.650 51.357 52.037 -0.051 0.000 0.695 190 A CB 1.174 20.147 19.000 -0.046 0.000 1.290 190 A HN -0.051 nan 8.150 nan 0.000 0.419 191 M N 1.827 121.368 119.600 -0.098 0.000 2.251 191 M HA 0.186 4.591 4.480 -0.126 0.000 0.346 191 M C -0.412 175.778 176.300 -0.183 0.000 1.499 191 M CA 0.147 55.360 55.300 -0.146 0.000 1.128 191 M CB 0.229 32.723 32.600 -0.176 0.000 1.809 191 M HN 0.360 nan 8.290 nan 0.000 0.464 192 V N 6.112 125.913 119.914 -0.188 0.000 2.389 192 V HA 0.129 4.173 4.120 -0.126 0.000 0.264 192 V C 1.301 177.228 176.094 -0.278 0.000 1.049 192 V CA -0.180 61.993 62.300 -0.212 0.000 0.932 192 V CB 0.843 32.542 31.823 -0.206 0.000 1.011 192 V HN 0.778 nan 8.190 nan 0.000 0.475 193 R N 3.120 123.427 120.500 -0.322 0.000 2.100 193 R HA 0.429 4.694 4.340 -0.126 0.000 0.220 193 R C 0.570 176.654 176.300 -0.359 0.000 1.091 193 R CA 1.098 56.940 56.100 -0.430 0.000 0.986 193 R CB 0.254 30.170 30.300 -0.640 0.000 0.888 193 R HN 0.867 nan 8.270 nan 0.000 0.444 194 A N -1.499 121.082 122.820 -0.398 0.000 2.610 194 A HA 0.799 5.044 4.320 -0.126 0.000 0.291 194 A C -1.724 175.613 177.584 -0.411 0.000 1.086 194 A CA -0.350 51.348 52.037 -0.565 0.000 0.677 194 A CB 1.496 19.781 19.000 -1.192 0.000 1.278 194 A HN 0.114 nan 8.150 nan 0.000 0.414 195 A N 0.823 123.398 122.820 -0.409 0.000 2.375 195 A HA 0.631 4.875 4.320 -0.126 0.000 0.291 195 A C -1.306 176.158 177.584 -0.202 0.000 1.160 195 A CA -0.390 51.463 52.037 -0.306 0.000 0.747 195 A CB 0.397 19.086 19.000 -0.518 0.000 1.170 195 A HN 0.827 nan 8.150 nan 0.000 0.458 196 L N 4.155 125.319 121.223 -0.097 0.000 2.331 196 L HA 0.378 4.643 4.340 -0.126 0.000 0.278 196 L C -1.929 174.980 176.870 0.066 0.000 1.106 196 L CA -1.699 53.111 54.840 -0.052 0.000 0.824 196 L CB 0.031 42.080 42.059 -0.017 0.000 1.142 196 L HN 0.421 nan 8.230 nan 0.000 0.443 197 P HA -0.093 nan 4.420 nan 0.000 0.268 197 P C 0.171 177.522 177.300 0.084 0.000 1.189 197 P CA 0.234 63.393 63.100 0.098 0.000 0.771 197 P CB 0.496 32.223 31.700 0.045 0.000 0.822 198 A N 3.089 125.950 122.820 0.068 0.000 1.972 198 A HA -0.032 4.212 4.320 -0.126 0.000 0.219 198 A C 1.961 179.575 177.584 0.051 0.000 1.169 198 A CA 1.947 54.012 52.037 0.047 0.000 0.635 198 A CB -1.243 17.758 19.000 0.001 0.000 0.810 198 A HN 0.642 nan 8.150 nan 0.000 0.446 199 G N -1.722 107.109 108.800 0.052 0.000 3.393 199 G HA2 0.374 4.258 3.960 -0.126 0.000 0.255 199 G HA3 0.374 4.258 3.960 -0.126 0.000 0.255 199 G C 1.188 176.144 174.900 0.094 0.000 1.097 199 G CA 0.830 45.966 45.100 0.061 0.000 0.780 199 G HN 0.622 nan 8.290 nan 0.000 0.540 200 A N 1.102 123.988 122.820 0.109 0.000 1.997 200 A HA 0.047 4.291 4.320 -0.126 0.000 0.221 200 A C 2.689 180.455 177.584 0.304 0.000 1.172 200 A CA 2.307 54.446 52.037 0.171 0.000 0.645 200 A CB -0.447 18.619 19.000 0.110 0.000 0.813 200 A HN 0.791 nan 8.150 nan 0.000 0.454 201 A N -1.344 121.606 122.820 0.217 0.000 1.969 201 A HA 0.034 4.278 4.320 -0.126 0.000 0.218 201 A C 2.051 179.697 177.584 0.104 0.000 1.169 201 A CA 1.697 53.835 52.037 0.169 0.000 0.635 201 A CB -0.396 18.668 19.000 0.107 0.000 0.810 201 A HN 0.400 nan 8.150 nan 0.000 0.445 202 S N -0.285 115.475 115.700 0.101 0.000 2.583 202 S HA 0.410 4.804 4.470 -0.126 0.000 0.239 202 S C 0.320 174.968 174.600 0.079 0.000 0.966 202 S CA -0.358 57.882 58.200 0.067 0.000 0.973 202 S CB -0.385 62.844 63.200 0.049 0.000 0.794 202 S HN 0.394 nan 8.310 nan 0.000 0.463 203 L N 1.786 123.088 121.223 0.130 0.000 2.468 203 L HA 0.400 4.664 4.340 -0.126 0.000 0.254 203 L C 0.289 177.223 176.870 0.107 0.000 1.171 203 L CA -0.755 54.169 54.840 0.140 0.000 0.809 203 L CB 0.521 42.715 42.059 0.225 0.000 1.155 203 L HN 0.234 nan 8.230 nan 0.000 0.473 204 D N -0.400 120.058 120.400 0.098 0.000 2.181 204 D HA 0.368 4.932 4.640 -0.126 0.000 0.248 204 D C 0.697 177.054 176.300 0.095 0.000 1.020 204 D CA -0.197 53.844 54.000 0.068 0.000 0.891 204 D CB 1.743 42.571 40.800 0.047 0.000 1.187 204 D HN 0.570 nan 8.370 nan 0.000 0.443 205 A N 2.738 125.593 122.820 0.059 0.000 2.001 205 A HA -0.211 4.034 4.320 -0.126 0.000 0.224 205 A C 2.017 179.676 177.584 0.125 0.000 1.203 205 A CA 2.518 54.600 52.037 0.075 0.000 0.667 205 A CB -1.600 17.419 19.000 0.030 0.000 0.823 205 A HN 0.755 nan 8.150 nan 0.000 0.473 206 G N -1.088 107.769 108.800 0.095 0.000 2.394 206 G HA2 -0.152 3.732 3.960 -0.126 0.000 0.214 206 G HA3 -0.152 3.732 3.960 -0.126 0.000 0.214 206 G C 1.218 176.177 174.900 0.099 0.000 1.176 206 G CA 1.008 46.160 45.100 0.087 0.000 0.786 206 G HN 0.490 nan 8.290 nan 0.000 0.533 207 D N 0.390 120.852 120.400 0.103 0.000 2.156 207 D HA -0.177 4.388 4.640 -0.126 0.000 0.190 207 D C 2.051 178.427 176.300 0.126 0.000 0.998 207 D CA 1.045 55.106 54.000 0.100 0.000 0.842 207 D CB -0.540 40.322 40.800 0.104 0.000 0.974 207 D HN 0.193 nan 8.370 nan 0.000 0.447 208 F N 1.555 121.527 119.950 0.038 0.000 2.085 208 F HA -0.340 4.115 4.527 -0.121 0.000 0.299 208 F C 2.300 178.134 175.800 0.058 0.000 1.096 208 F CA 2.267 60.296 58.000 0.048 0.000 1.227 208 F CB -0.227 38.801 39.000 0.047 0.000 0.983 208 F HN -0.031 nan 8.300 nan 0.000 0.482 209 A N -0.433 122.526 122.820 0.232 0.000 1.929 209 A HA 0.057 4.302 4.320 -0.126 0.000 0.216 209 A C 2.312 179.927 177.584 0.051 0.000 1.176 209 A CA 1.411 53.537 52.037 0.148 0.000 0.628 209 A CB -1.377 17.715 19.000 0.153 0.000 0.816 209 A HN 0.477 nan 8.150 nan 0.000 0.444 210 A N -0.790 122.053 122.820 0.039 0.000 1.930 210 A HA -0.063 4.181 4.320 -0.126 0.000 0.217 210 A C 2.178 179.751 177.584 -0.019 0.000 1.175 210 A CA 1.780 53.827 52.037 0.017 0.000 0.627 210 A CB -0.497 18.516 19.000 0.022 0.000 0.815 210 A HN 0.489 nan 8.150 nan 0.000 0.443 211 M N 0.467 120.030 119.600 -0.062 0.000 2.065 211 M HA -0.124 4.281 4.480 -0.126 0.000 0.259 211 M C 2.030 178.240 176.300 -0.150 0.000 1.069 211 M CA 2.451 57.676 55.300 -0.125 0.000 1.110 211 M CB -1.019 31.463 32.600 -0.197 0.000 1.328 211 M HN 0.368 nan 8.290 nan 0.000 0.405 212 S N 0.924 116.506 115.700 -0.197 0.000 2.382 212 S HA -0.022 4.372 4.470 -0.126 0.000 0.228 212 S C 2.007 176.673 174.600 0.110 0.000 1.027 212 S CA 1.254 59.416 58.200 -0.063 0.000 0.991 212 S CB -0.516 62.646 63.200 -0.063 0.000 0.823 212 S HN 0.679 nan 8.310 nan 0.000 0.469 213 A N 1.064 123.922 122.820 0.062 0.000 2.014 213 A HA 0.324 4.569 4.320 -0.126 0.000 0.218 213 A C 2.202 179.829 177.584 0.071 0.000 1.163 213 A CA 1.314 53.402 52.037 0.085 0.000 0.652 213 A CB -0.640 18.393 19.000 0.055 0.000 0.808 213 A HN 0.491 nan 8.150 nan 0.000 0.449 214 A N -0.379 122.455 122.820 0.023 0.000 1.975 214 A HA 0.382 4.627 4.320 -0.126 0.000 0.215 214 A C 2.374 179.934 177.584 -0.041 0.000 1.170 214 A CA 1.359 53.393 52.037 -0.006 0.000 0.656 214 A CB -0.688 18.296 19.000 -0.026 0.000 0.821 214 A HN 0.850 nan 8.150 nan 0.000 0.449 215 A N -0.732 122.040 122.820 -0.079 0.000 1.898 215 A HA 0.244 4.489 4.320 -0.126 0.000 0.216 215 A C 0.639 178.013 177.584 -0.351 0.000 1.181 215 A CA 0.631 52.501 52.037 -0.279 0.000 0.620 215 A CB -0.375 18.360 19.000 -0.441 0.000 0.819 215 A HN 0.385 nan 8.150 nan 0.000 0.442 216 F N -0.745 119.215 119.950 0.016 0.000 2.470 216 F HA 0.411 4.852 4.527 -0.143 0.000 0.329 216 F C 0.025 175.881 175.800 0.093 0.000 1.072 216 F CA -1.238 56.812 58.000 0.084 0.000 0.989 216 F CB 0.849 39.968 39.000 0.198 0.000 1.193 216 F HN -0.059 nan 8.300 nan 0.000 0.481 217 D N 2.376 122.971 120.400 0.324 0.000 2.349 217 D HA 0.004 4.569 4.640 -0.126 0.000 0.266 217 D C 1.559 178.019 176.300 0.266 0.000 1.293 217 D CA -0.101 54.043 54.000 0.241 0.000 0.926 217 D CB 0.606 41.541 40.800 0.226 0.000 1.090 217 D HN 0.403 nan 8.370 nan 0.000 0.502 218 R N 3.944 124.545 120.500 0.167 0.000 2.185 218 R HA -0.235 4.029 4.340 -0.126 0.000 0.247 218 R C 0.579 176.926 176.300 0.080 0.000 1.159 218 R CA 1.319 57.482 56.100 0.106 0.000 0.988 218 R CB -0.734 29.606 30.300 0.067 0.000 0.871 218 R HN 0.408 nan 8.270 nan 0.000 0.458 219 N N -0.011 118.755 118.700 0.109 0.000 2.250 219 N HA -0.112 4.553 4.740 -0.126 0.000 0.181 219 N C 1.444 177.021 175.510 0.111 0.000 1.017 219 N CA 1.305 54.408 53.050 0.088 0.000 0.866 219 N CB -0.411 38.128 38.487 0.087 0.000 0.985 219 N HN 0.396 nan 8.380 nan 0.000 0.429 220 W N 2.083 123.395 121.300 0.021 0.000 2.381 220 W HA -0.096 4.550 4.660 -0.023 0.000 0.301 220 W C 2.085 178.605 176.519 0.001 0.000 1.205 220 W CA 1.132 58.489 57.345 0.019 0.000 1.285 220 W CB -0.583 28.901 29.460 0.041 0.000 1.133 220 W HN -0.132 nan 8.180 nan 0.000 0.521 221 V N 1.524 121.266 119.914 -0.285 0.000 2.788 221 V HA 0.059 4.104 4.120 -0.126 0.000 0.251 221 V C 1.995 177.848 176.094 -0.403 0.000 1.068 221 V CA 2.147 64.060 62.300 -0.644 0.000 1.090 221 V CB -0.847 30.722 31.823 -0.424 0.000 0.710 221 V HN 0.203 nan 8.190 nan 0.000 0.467 222 A N 0.609 123.302 122.820 -0.212 0.000 2.015 222 A HA 0.123 4.367 4.320 -0.126 0.000 0.219 222 A C 2.210 179.693 177.584 -0.168 0.000 1.163 222 A CA 1.421 53.366 52.037 -0.153 0.000 0.646 222 A CB -1.158 17.795 19.000 -0.078 0.000 0.806 222 A HN 0.786 nan 8.150 nan 0.000 0.448 223 G N -0.880 107.804 108.800 -0.194 0.000 2.920 223 G HA2 0.160 4.045 3.960 -0.126 0.000 0.208 223 G HA3 0.160 4.045 3.960 -0.126 0.000 0.208 223 G C 1.252 176.019 174.900 -0.221 0.000 1.159 223 G CA 0.266 45.270 45.100 -0.159 0.000 0.784 223 G HN 0.424 nan 8.290 nan 0.000 0.535 224 L N 0.139 121.158 121.223 -0.341 0.000 2.156 224 L HA 0.088 4.352 4.340 -0.126 0.000 0.208 224 L C 1.525 178.278 176.870 -0.196 0.000 1.095 224 L CA 0.427 55.063 54.840 -0.339 0.000 0.770 224 L CB -0.224 41.543 42.059 -0.488 0.000 0.914 224 L HN 0.259 nan 8.230 nan 0.000 0.439 225 V N 0.000 119.815 119.914 -0.164 0.000 2.409 225 V HA 0.000 4.044 4.120 -0.126 0.000 0.244 225 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 225 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556