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 3fmf_1_D DATA FIRST_RESID 2 DATA SEQUENCE TILVVTGTGT GVGKTVVCAA LASAARQAGI DVAVCKPVQT GTXXXXDDLA DATA SEQUENCE EVGRLAGVTQ LAGLARYPQP MAPAAAAEHA GMALPARDQI VRLIADLDRP DATA SEQUENCE GRLTLVEGAG GLLVELAEPG VTLRDVAVDV AAAALVVVTA DLGTLNHTKL DATA SEQUENCE TLEALAAQQV SXAGLVIGSW PDPPGLVAAS NRSALARIAM VRAALPAGAA DATA SEQUENCE SLDAGDFAAM SAAAFDRNWV AGLV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.064 62.100 -0.061 0.000 1.349 2 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 3 I N 2.698 123.248 120.570 -0.032 0.000 2.339 3 I HA 0.688 4.800 4.170 -0.097 0.000 0.290 3 I C -1.337 174.773 176.117 -0.012 0.000 0.994 3 I CA -1.183 60.104 61.300 -0.021 0.000 1.191 3 I CB 1.960 39.954 38.000 -0.011 0.000 1.343 3 I HN 0.121 nan 8.210 nan 0.000 0.458 4 L N 8.479 129.697 121.223 -0.008 0.000 2.343 4 L HA 0.453 4.735 4.340 -0.097 0.000 0.278 4 L C -0.187 176.697 176.870 0.024 0.000 0.996 4 L CA -0.646 54.202 54.840 0.012 0.000 0.831 4 L CB 1.807 43.871 42.059 0.009 0.000 1.232 4 L HN 0.415 nan 8.230 nan 0.000 0.413 5 V N 3.735 123.668 119.914 0.031 0.000 2.614 5 V HA 0.534 4.596 4.120 -0.097 0.000 0.291 5 V C -0.239 175.884 176.094 0.049 0.000 1.049 5 V CA -0.478 61.843 62.300 0.034 0.000 1.038 5 V CB 1.292 33.133 31.823 0.030 0.000 0.980 5 V HN 0.436 nan 8.190 nan 0.000 0.481 6 V N 5.369 125.312 119.914 0.049 0.000 2.294 6 V HA 0.411 4.472 4.120 -0.097 0.000 0.272 6 V C 0.551 176.677 176.094 0.053 0.000 1.027 6 V CA 0.302 62.639 62.300 0.063 0.000 0.823 6 V CB 0.630 32.496 31.823 0.072 0.000 1.030 6 V HN 1.184 nan 8.190 nan 0.000 0.457 7 T N 3.349 117.933 114.554 0.051 0.000 2.889 7 T HA 0.868 5.159 4.350 -0.097 0.000 0.278 7 T C 0.125 174.850 174.700 0.042 0.000 0.995 7 T CA 0.145 62.269 62.100 0.040 0.000 0.966 7 T CB 1.792 70.679 68.868 0.032 0.000 1.237 7 T HN 0.847 nan 8.240 nan 0.000 0.591 8 G N -0.393 108.424 108.800 0.029 0.000 2.690 8 G HA2 0.451 4.353 3.960 -0.097 0.000 0.291 8 G HA3 0.451 4.353 3.960 -0.097 0.000 0.291 8 G C 0.723 175.628 174.900 0.008 0.000 1.403 8 G CA 0.123 45.239 45.100 0.027 0.000 0.864 8 G HN 0.772 nan 8.290 nan 0.000 0.480 9 T N -2.385 112.176 114.554 0.011 0.000 3.035 9 T HA 0.438 4.730 4.350 -0.097 0.000 0.268 9 T C 1.203 175.838 174.700 -0.109 0.000 1.109 9 T CA 1.355 63.448 62.100 -0.010 0.000 1.119 9 T CB 0.028 68.933 68.868 0.063 0.000 0.900 9 T HN 1.614 nan 8.240 nan 0.000 0.503 10 G N -0.445 108.311 108.800 -0.073 0.000 2.510 10 G HA2 0.447 4.348 3.960 -0.097 0.000 0.277 10 G HA3 0.447 4.348 3.960 -0.097 0.000 0.277 10 G C -1.372 173.504 174.900 -0.040 0.000 1.223 10 G CA -0.338 44.702 45.100 -0.101 0.000 0.887 10 G HN 0.146 nan 8.290 nan 0.000 0.485 11 T N -0.374 114.159 114.554 -0.035 0.000 2.907 11 T HA 0.518 4.809 4.350 -0.097 0.000 0.284 11 T C 1.176 175.879 174.700 0.004 0.000 1.004 11 T CA 1.691 63.784 62.100 -0.012 0.000 1.063 11 T CB 0.531 69.389 68.868 -0.015 0.000 0.992 11 T HN 2.363 nan 8.240 nan 0.000 0.483 12 G N 2.540 111.349 108.800 0.014 0.000 2.221 12 G HA2 -0.197 3.705 3.960 -0.097 0.000 0.265 12 G HA3 -0.197 3.705 3.960 -0.097 0.000 0.265 12 G C 0.702 175.621 174.900 0.032 0.000 1.041 12 G CA 0.361 45.474 45.100 0.022 0.000 0.807 12 G HN 0.715 nan 8.290 nan 0.000 0.502 13 V N -0.400 119.535 119.914 0.036 0.000 3.608 13 V HA 0.478 4.539 4.120 -0.097 0.000 0.269 13 V C 2.043 178.172 176.094 0.059 0.000 1.245 13 V CA 1.743 64.071 62.300 0.047 0.000 1.138 13 V CB 0.001 31.850 31.823 0.043 0.000 0.841 13 V HN 2.076 nan 8.190 nan 0.000 0.451 14 G N 0.560 109.395 108.800 0.059 0.000 2.164 14 G HA2 -0.269 3.633 3.960 -0.097 0.000 0.212 14 G HA3 -0.269 3.633 3.960 -0.097 0.000 0.212 14 G C 0.688 175.639 174.900 0.085 0.000 1.031 14 G CA 0.542 45.687 45.100 0.074 0.000 0.730 14 G HN 0.424 nan 8.290 nan 0.000 0.501 15 K N -0.587 119.856 120.400 0.072 0.000 2.057 15 K HA -0.047 4.215 4.320 -0.097 0.000 0.207 15 K C 2.736 179.389 176.600 0.088 0.000 1.049 15 K CA 2.110 58.443 56.287 0.078 0.000 0.931 15 K CB -0.184 32.352 32.500 0.059 0.000 0.714 15 K HN 0.379 nan 8.250 nan 0.000 0.440 16 T N 0.383 114.982 114.554 0.075 0.000 2.708 16 T HA -0.126 4.166 4.350 -0.097 0.000 0.266 16 T C 1.820 176.582 174.700 0.104 0.000 1.037 16 T CA 1.443 63.586 62.100 0.071 0.000 1.146 16 T CB -0.186 68.710 68.868 0.047 0.000 0.865 16 T HN -0.038 nan 8.240 nan 0.000 0.435 17 V N 1.286 121.279 119.914 0.131 0.000 2.490 17 V HA -0.132 3.930 4.120 -0.097 0.000 0.250 17 V C 2.637 178.898 176.094 0.278 0.000 1.061 17 V CA 1.149 63.581 62.300 0.220 0.000 1.064 17 V CB -0.688 31.269 31.823 0.224 0.000 0.670 17 V HN 0.319 nan 8.190 nan 0.000 0.461 18 V N -1.112 118.928 119.914 0.210 0.000 2.358 18 V HA -0.273 3.789 4.120 -0.097 0.000 0.246 18 V C 2.531 178.764 176.094 0.231 0.000 1.047 18 V CA 2.157 64.600 62.300 0.239 0.000 1.035 18 V CB -0.700 31.243 31.823 0.200 0.000 0.658 18 V HN 0.639 nan 8.190 nan 0.000 0.452 19 C N 0.280 119.678 119.300 0.163 0.000 2.413 19 C HA -0.135 4.266 4.460 -0.097 0.000 0.276 19 C C 3.104 178.172 174.990 0.130 0.000 1.248 19 C CA 0.919 60.007 59.018 0.116 0.000 1.742 19 C CB -1.357 26.430 27.740 0.078 0.000 2.017 19 C HN 0.637 nan 8.230 nan 0.000 0.481 20 A N 0.416 123.343 122.820 0.178 0.000 1.877 20 A HA 0.060 4.322 4.320 -0.097 0.000 0.216 20 A C 2.363 180.201 177.584 0.425 0.000 1.186 20 A CA 2.156 54.327 52.037 0.224 0.000 0.620 20 A CB -0.932 18.144 19.000 0.126 0.000 0.822 20 A HN 0.581 nan 8.150 nan 0.000 0.443 21 A N -0.672 122.439 122.820 0.486 0.000 1.898 21 A HA 0.016 4.278 4.320 -0.097 0.000 0.216 21 A C 2.125 179.844 177.584 0.226 0.000 1.181 21 A CA 1.689 53.932 52.037 0.344 0.000 0.620 21 A CB -0.600 18.556 19.000 0.259 0.000 0.819 21 A HN 0.655 nan 8.150 nan 0.000 0.442 22 L N -0.112 121.163 121.223 0.088 0.000 2.046 22 L HA -0.034 4.248 4.340 -0.097 0.000 0.208 22 L C 2.643 179.416 176.870 -0.161 0.000 1.077 22 L CA 2.188 56.823 54.840 -0.341 0.000 0.747 22 L CB -0.922 40.943 42.059 -0.324 0.000 0.896 22 L HN 0.337 nan 8.230 nan 0.000 0.432 23 A N -1.578 121.232 122.820 -0.018 0.000 1.933 23 A HA -0.233 4.028 4.320 -0.097 0.000 0.218 23 A C 2.532 180.135 177.584 0.030 0.000 1.175 23 A CA 1.968 54.004 52.037 -0.001 0.000 0.628 23 A CB -1.097 17.921 19.000 0.030 0.000 0.814 23 A HN 0.561 nan 8.150 nan 0.000 0.444 24 S N -0.337 115.429 115.700 0.110 0.000 2.348 24 S HA -0.036 4.375 4.470 -0.097 0.000 0.221 24 S C 2.229 176.867 174.600 0.063 0.000 1.033 24 S CA 1.619 59.899 58.200 0.133 0.000 1.010 24 S CB -0.550 62.812 63.200 0.270 0.000 0.891 24 S HN 0.873 nan 8.310 nan 0.000 0.442 25 A N 1.418 124.258 122.820 0.034 0.000 1.940 25 A HA 0.116 4.377 4.320 -0.097 0.000 0.219 25 A C 2.453 180.012 177.584 -0.042 0.000 1.176 25 A CA 2.031 54.073 52.037 0.008 0.000 0.631 25 A CB -1.380 17.618 19.000 -0.004 0.000 0.814 25 A HN 0.799 nan 8.150 nan 0.000 0.446 26 A N -0.210 122.557 122.820 -0.088 0.000 1.877 26 A HA -0.155 4.107 4.320 -0.097 0.000 0.216 26 A C 2.240 179.794 177.584 -0.050 0.000 1.186 26 A CA 1.487 53.467 52.037 -0.095 0.000 0.620 26 A CB -0.480 18.448 19.000 -0.119 0.000 0.822 26 A HN 0.556 nan 8.150 nan 0.000 0.443 27 R N -0.482 120.004 120.500 -0.023 0.000 2.083 27 R HA -0.173 4.109 4.340 -0.097 0.000 0.237 27 R C 2.350 178.649 176.300 -0.001 0.000 1.137 27 R CA 1.784 57.879 56.100 -0.008 0.000 0.951 27 R CB -0.389 29.918 30.300 0.011 0.000 0.851 27 R HN 0.676 nan 8.270 nan 0.000 0.434 28 Q N -0.331 119.475 119.800 0.009 0.000 2.364 28 Q HA -0.017 4.265 4.340 -0.097 0.000 0.207 28 Q C 1.477 177.480 176.000 0.006 0.000 0.970 28 Q CA 1.042 56.854 55.803 0.015 0.000 0.888 28 Q CB 0.216 28.972 28.738 0.030 0.000 0.951 28 Q HN 0.329 nan 8.270 nan 0.000 0.469 29 A N 0.044 122.859 122.820 -0.007 0.000 2.307 29 A HA 0.362 4.624 4.320 -0.097 0.000 0.218 29 A C 1.275 178.845 177.584 -0.023 0.000 1.228 29 A CA 0.516 52.544 52.037 -0.016 0.000 0.857 29 A CB -0.143 18.837 19.000 -0.032 0.000 0.897 29 A HN 0.373 nan 8.150 nan 0.000 0.495 30 G N -0.248 108.540 108.800 -0.019 0.000 2.198 30 G HA2 -0.183 3.719 3.960 -0.097 0.000 0.257 30 G HA3 -0.183 3.719 3.960 -0.097 0.000 0.257 30 G C -0.120 174.761 174.900 -0.031 0.000 1.042 30 G CA 0.378 45.466 45.100 -0.020 0.000 0.791 30 G HN 0.397 nan 8.290 nan 0.000 0.502 31 I N 0.139 120.685 120.570 -0.040 0.000 2.493 31 I HA 0.368 4.480 4.170 -0.097 0.000 0.298 31 I C -0.313 175.778 176.117 -0.043 0.000 0.998 31 I CA -0.977 60.292 61.300 -0.052 0.000 1.137 31 I CB 1.581 39.534 38.000 -0.078 0.000 1.310 31 I HN -0.097 nan 8.210 nan 0.000 0.445 32 D N 4.454 124.829 120.400 -0.041 0.000 2.345 32 D HA 0.427 5.009 4.640 -0.097 0.000 0.247 32 D C -0.352 175.923 176.300 -0.042 0.000 1.108 32 D CA 0.068 54.047 54.000 -0.034 0.000 0.894 32 D CB 2.047 42.829 40.800 -0.029 0.000 1.203 32 D HN 0.080 nan 8.370 nan 0.000 0.430 33 V N 0.861 120.754 119.914 -0.034 0.000 2.760 33 V HA 0.720 4.782 4.120 -0.097 0.000 0.309 33 V C -0.269 175.810 176.094 -0.025 0.000 1.077 33 V CA -0.900 61.378 62.300 -0.036 0.000 0.910 33 V CB 1.887 33.689 31.823 -0.036 0.000 1.008 33 V HN 0.689 nan 8.190 nan 0.000 0.424 34 A N 3.686 126.491 122.820 -0.025 0.000 2.355 34 A HA 0.945 5.206 4.320 -0.097 0.000 0.324 34 A C -1.098 176.478 177.584 -0.013 0.000 1.117 34 A CA -0.637 51.390 52.037 -0.017 0.000 0.785 34 A CB 1.922 20.913 19.000 -0.016 0.000 1.254 34 A HN 0.738 nan 8.150 nan 0.000 0.453 35 V N 0.929 120.838 119.914 -0.007 0.000 2.444 35 V HA 0.467 4.528 4.120 -0.097 0.000 0.294 35 V C -0.561 175.533 176.094 0.001 0.000 1.022 35 V CA -0.591 61.709 62.300 -0.001 0.000 0.850 35 V CB 1.179 33.005 31.823 0.005 0.000 0.992 35 V HN 1.044 nan 8.190 nan 0.000 0.426 36 C N 5.932 125.235 119.300 0.004 0.000 2.340 36 C HA 0.681 5.083 4.460 -0.097 0.000 0.323 36 C C -0.170 174.827 174.990 0.011 0.000 1.260 36 C CA -0.768 58.253 59.018 0.005 0.000 1.464 36 C CB 0.470 28.212 27.740 0.004 0.000 2.156 36 C HN 0.993 nan 8.230 nan 0.000 0.476 37 K N 7.151 127.557 120.400 0.011 0.000 2.473 37 K HA 0.399 4.660 4.320 -0.097 0.000 0.246 37 K C -1.853 174.758 176.600 0.018 0.000 1.011 37 K CA -1.490 54.807 56.287 0.017 0.000 0.984 37 K CB 1.308 33.820 32.500 0.019 0.000 1.250 37 K HN 0.445 nan 8.250 nan 0.000 0.454 38 P HA -0.150 nan 4.420 nan 0.000 0.215 38 P C -0.241 177.080 177.300 0.035 0.000 1.153 38 P CA 0.672 63.786 63.100 0.024 0.000 0.853 38 P CB 0.245 31.961 31.700 0.027 0.000 0.788 39 V N 0.004 119.949 119.914 0.052 0.000 2.577 39 V HA 0.303 4.365 4.120 -0.097 0.000 0.303 39 V C -0.325 175.821 176.094 0.087 0.000 1.042 39 V CA -0.602 61.752 62.300 0.090 0.000 0.872 39 V CB 1.927 33.822 31.823 0.120 0.000 0.998 39 V HN -0.056 nan 8.190 nan 0.000 0.423 40 Q N 2.021 121.880 119.800 0.099 0.000 2.377 40 Q HA 0.769 5.051 4.340 -0.097 0.000 0.271 40 Q C -0.397 175.694 176.000 0.152 0.000 1.077 40 Q CA -0.715 55.141 55.803 0.088 0.000 0.820 40 Q CB 2.975 31.740 28.738 0.044 0.000 1.347 40 Q HN 0.922 nan 8.270 nan 0.000 0.444 41 T N -2.908 111.716 114.554 0.117 0.000 2.907 41 T HA 0.691 4.983 4.350 -0.097 0.000 0.290 41 T C 0.629 175.368 174.700 0.065 0.000 1.066 41 T CA -0.044 62.132 62.100 0.127 0.000 1.012 41 T CB 1.641 70.560 68.868 0.085 0.000 1.184 41 T HN 0.901 nan 8.240 nan 0.000 0.522 42 G N 0.943 109.774 108.800 0.052 0.000 2.147 42 G HA2 -0.182 3.720 3.960 -0.097 0.000 0.244 42 G HA3 -0.182 3.720 3.960 -0.097 0.000 0.244 42 G C 0.247 175.160 174.900 0.021 0.000 1.005 42 G CA 0.693 45.807 45.100 0.023 0.000 0.713 42 G HN 1.585 nan 8.290 nan 0.000 0.515 49 D N 2.698 123.097 120.400 -0.000 0.000 2.178 49 D HA -0.053 4.529 4.640 -0.097 0.000 0.202 49 D C 2.004 178.300 176.300 -0.006 0.000 0.974 49 D CA 0.831 54.832 54.000 0.001 0.000 0.841 49 D CB 0.225 41.033 40.800 0.012 0.000 0.953 49 D HN 0.490 nan 8.370 nan 0.000 0.478 50 L N 0.622 121.841 121.223 -0.007 0.000 2.093 50 L HA -0.099 4.183 4.340 -0.097 0.000 0.208 50 L C 2.501 179.358 176.870 -0.022 0.000 1.085 50 L CA 0.952 55.785 54.840 -0.011 0.000 0.755 50 L CB -0.388 41.665 42.059 -0.010 0.000 0.904 50 L HN -0.029 nan 8.230 nan 0.000 0.435 51 A N -0.274 122.532 122.820 -0.023 0.000 1.933 51 A HA -0.257 4.005 4.320 -0.097 0.000 0.218 51 A C 2.282 179.840 177.584 -0.044 0.000 1.175 51 A CA 1.827 53.847 52.037 -0.030 0.000 0.628 51 A CB -0.456 18.529 19.000 -0.025 0.000 0.814 51 A HN 0.463 nan 8.150 nan 0.000 0.444 52 E N -0.302 119.871 120.200 -0.044 0.000 2.072 52 E HA -0.120 4.171 4.350 -0.097 0.000 0.191 52 E C 1.872 178.411 176.600 -0.101 0.000 0.985 52 E CA 1.324 57.684 56.400 -0.066 0.000 0.801 52 E CB -0.074 29.599 29.700 -0.045 0.000 0.750 52 E HN 0.354 nan 8.360 nan 0.000 0.452 53 V N 0.412 120.285 119.914 -0.069 0.000 2.358 53 V HA -0.177 3.884 4.120 -0.097 0.000 0.246 53 V C 2.365 178.410 176.094 -0.082 0.000 1.047 53 V CA 1.828 64.085 62.300 -0.070 0.000 1.035 53 V CB -0.860 30.950 31.823 -0.021 0.000 0.658 53 V HN 0.470 nan 8.190 nan 0.000 0.452 54 G N 0.029 108.793 108.800 -0.060 0.000 2.446 54 G HA2 -0.263 3.638 3.960 -0.097 0.000 0.217 54 G HA3 -0.263 3.638 3.960 -0.097 0.000 0.217 54 G C 1.727 176.583 174.900 -0.073 0.000 1.168 54 G CA 0.941 46.009 45.100 -0.053 0.000 0.771 54 G HN 0.439 nan 8.290 nan 0.000 0.551 55 R N -0.143 120.303 120.500 -0.092 0.000 2.082 55 R HA 0.055 4.336 4.340 -0.097 0.000 0.234 55 R C 2.664 178.865 176.300 -0.165 0.000 1.136 55 R CA 1.277 57.313 56.100 -0.105 0.000 0.935 55 R CB -0.605 29.633 30.300 -0.103 0.000 0.842 55 R HN 0.314 nan 8.270 nan 0.000 0.430 56 L N -0.632 120.415 121.223 -0.295 0.000 2.156 56 L HA -0.051 4.231 4.340 -0.097 0.000 0.208 56 L C 2.022 178.631 176.870 -0.435 0.000 1.095 56 L CA 1.176 55.653 54.840 -0.604 0.000 0.770 56 L CB -0.129 41.225 42.059 -1.175 0.000 0.914 56 L HN 0.289 nan 8.230 nan 0.000 0.439 57 A N -1.472 121.227 122.820 -0.201 0.000 2.508 57 A HA 0.431 4.693 4.320 -0.097 0.000 0.250 57 A C 1.485 179.079 177.584 0.017 0.000 1.208 57 A CA 0.489 52.530 52.037 0.006 0.000 0.960 57 A CB 0.330 19.373 19.000 0.072 0.000 1.099 57 A HN 0.370 nan 8.150 nan 0.000 0.542 58 G N -0.153 108.635 108.800 -0.020 0.000 2.225 58 G HA2 -0.191 3.711 3.960 -0.097 0.000 0.267 58 G HA3 -0.191 3.711 3.960 -0.097 0.000 0.267 58 G C 0.212 175.109 174.900 -0.006 0.000 1.024 58 G CA 0.371 45.466 45.100 -0.009 0.000 0.784 58 G HN 0.824 nan 8.290 nan 0.000 0.507 59 V N -0.403 119.504 119.914 -0.011 0.000 2.686 59 V HA 0.559 4.621 4.120 -0.097 0.000 0.295 59 V C 1.369 177.456 176.094 -0.013 0.000 1.055 59 V CA 0.998 63.293 62.300 -0.008 0.000 1.050 59 V CB 1.539 33.358 31.823 -0.006 0.000 0.984 59 V HN 0.384 nan 8.190 nan 0.000 0.482 60 T N 1.004 115.552 114.554 -0.011 0.000 2.987 60 T HA 0.068 4.360 4.350 -0.097 0.000 0.248 60 T C 0.665 175.358 174.700 -0.011 0.000 0.997 60 T CA 0.027 62.120 62.100 -0.011 0.000 1.013 60 T CB 0.185 69.048 68.868 -0.010 0.000 1.077 60 T HN 0.601 nan 8.240 nan 0.000 0.483 61 Q N 2.405 122.198 119.800 -0.011 0.000 2.553 61 Q HA 0.379 4.660 4.340 -0.097 0.000 0.221 61 Q C -1.042 174.952 176.000 -0.010 0.000 1.219 61 Q CA 0.236 56.032 55.803 -0.011 0.000 0.955 61 Q CB -0.023 28.708 28.738 -0.012 0.000 1.399 61 Q HN 0.504 nan 8.270 nan 0.000 0.551 62 L N 1.428 122.645 121.223 -0.011 0.000 2.342 62 L HA 0.726 5.008 4.340 -0.097 0.000 0.276 62 L C -0.383 176.481 176.870 -0.009 0.000 0.997 62 L CA -0.780 54.054 54.840 -0.010 0.000 0.838 62 L CB 1.685 43.737 42.059 -0.012 0.000 1.224 62 L HN 0.369 nan 8.230 nan 0.000 0.416 63 A N 2.403 125.219 122.820 -0.007 0.000 2.365 63 A HA 1.001 5.262 4.320 -0.097 0.000 0.318 63 A C -0.204 177.377 177.584 -0.005 0.000 1.091 63 A CA -0.277 51.756 52.037 -0.007 0.000 0.763 63 A CB 1.851 20.847 19.000 -0.006 0.000 1.248 63 A HN 0.717 nan 8.150 nan 0.000 0.442 64 G N -0.731 108.065 108.800 -0.007 0.000 2.649 64 G HA2 0.528 4.430 3.960 -0.097 0.000 0.290 64 G HA3 0.528 4.430 3.960 -0.097 0.000 0.290 64 G C -0.890 174.004 174.900 -0.012 0.000 1.426 64 G CA -0.308 44.788 45.100 -0.006 0.000 0.794 64 G HN 0.612 nan 8.290 nan 0.000 0.483 65 L N -0.423 120.793 121.223 -0.012 0.000 2.806 65 L HA 0.695 4.976 4.340 -0.097 0.000 0.242 65 L C 1.051 177.895 176.870 -0.044 0.000 1.068 65 L CA 0.939 55.769 54.840 -0.017 0.000 0.923 65 L CB 0.339 42.399 42.059 0.002 0.000 1.364 65 L HN 1.030 nan 8.230 nan 0.000 0.511 66 A N 0.005 122.791 122.820 -0.056 0.000 2.574 66 A HA 0.822 5.083 4.320 -0.097 0.000 0.297 66 A C -0.989 176.484 177.584 -0.185 0.000 1.062 66 A CA -0.558 51.384 52.037 -0.159 0.000 0.686 66 A CB 1.462 20.392 19.000 -0.116 0.000 1.285 66 A HN 0.073 nan 8.150 nan 0.000 0.403 67 R N 0.790 121.077 120.500 -0.355 0.000 2.533 67 R HA 0.540 4.822 4.340 -0.097 0.000 0.288 67 R C -2.069 173.997 176.300 -0.391 0.000 1.039 67 R CA -0.453 55.513 56.100 -0.225 0.000 0.909 67 R CB 1.873 32.100 30.300 -0.122 0.000 1.195 67 R HN 0.666 nan 8.270 nan 0.000 0.438 68 Y N 2.245 122.549 120.300 0.006 0.000 2.364 68 Y HA 0.296 4.787 4.550 -0.098 0.000 0.340 68 Y C -1.466 174.435 175.900 0.001 0.000 0.975 68 Y CA -2.314 55.792 58.100 0.009 0.000 1.089 68 Y CB 1.705 40.172 38.460 0.011 0.000 1.192 68 Y HN 0.416 nan 8.280 nan 0.000 0.454 69 P HA -0.127 nan 4.420 nan 0.000 0.219 69 P C -0.150 177.173 177.300 0.037 0.000 1.150 69 P CA 1.136 64.276 63.100 0.067 0.000 0.814 69 P CB 0.563 32.300 31.700 0.061 0.000 0.787 70 Q N 1.281 121.095 119.800 0.025 0.000 2.288 70 Q HA 0.175 4.457 4.340 -0.097 0.000 0.258 70 Q C -1.998 173.978 176.000 -0.040 0.000 0.957 70 Q CA -1.924 53.833 55.803 -0.076 0.000 0.919 70 Q CB 0.478 29.080 28.738 -0.227 0.000 1.185 70 Q HN 0.227 nan 8.270 nan 0.000 0.408 71 P HA 0.079 nan 4.420 nan 0.000 0.237 71 P C -0.633 176.644 177.300 -0.039 0.000 1.788 71 P CA 0.495 63.580 63.100 -0.026 0.000 1.061 71 P CB -0.097 31.589 31.700 -0.022 0.000 1.967 72 M N 0.215 119.788 119.600 -0.045 0.000 2.775 72 M HA 0.654 5.076 4.480 -0.097 0.000 0.296 72 M C 0.151 176.422 176.300 -0.049 0.000 1.248 72 M CA -1.478 53.790 55.300 -0.053 0.000 0.800 72 M CB 1.398 33.954 32.600 -0.075 0.000 1.765 72 M HN -0.090 nan 8.290 nan 0.000 0.472 73 A N 1.093 123.883 122.820 -0.050 0.000 2.587 73 A HA 0.192 4.453 4.320 -0.097 0.000 0.235 73 A C -1.891 175.637 177.584 -0.093 0.000 1.044 73 A CA -0.698 51.306 52.037 -0.055 0.000 0.754 73 A CB -0.897 18.074 19.000 -0.048 0.000 0.968 73 A HN 0.595 nan 8.150 nan 0.000 0.509 74 P HA -0.294 nan 4.420 nan 0.000 0.217 74 P C 1.769 178.917 177.300 -0.254 0.000 1.158 74 P CA 2.716 65.710 63.100 -0.177 0.000 0.887 74 P CB 0.062 31.716 31.700 -0.077 0.000 0.792 75 A N -0.435 122.298 122.820 -0.146 0.000 1.917 75 A HA -0.214 4.048 4.320 -0.097 0.000 0.219 75 A C 2.319 179.823 177.584 -0.135 0.000 1.182 75 A CA 2.581 54.542 52.037 -0.126 0.000 0.633 75 A CB -1.595 17.364 19.000 -0.069 0.000 0.819 75 A HN 0.251 nan 8.150 nan 0.000 0.448 76 A N -0.795 121.956 122.820 -0.115 0.000 1.975 76 A HA 0.377 4.639 4.320 -0.097 0.000 0.215 76 A C 2.448 179.977 177.584 -0.092 0.000 1.170 76 A CA 1.486 53.477 52.037 -0.077 0.000 0.656 76 A CB -0.847 18.123 19.000 -0.049 0.000 0.821 76 A HN 1.025 nan 8.150 nan 0.000 0.449 77 A N 0.229 122.943 122.820 -0.177 0.000 1.940 77 A HA 0.127 4.388 4.320 -0.097 0.000 0.219 77 A C 2.463 179.869 177.584 -0.297 0.000 1.176 77 A CA 2.083 53.997 52.037 -0.205 0.000 0.631 77 A CB -0.931 17.919 19.000 -0.252 0.000 0.814 77 A HN 0.969 nan 8.150 nan 0.000 0.446 78 A N -0.645 121.854 122.820 -0.536 0.000 1.877 78 A HA -0.173 4.089 4.320 -0.097 0.000 0.216 78 A C 2.087 179.627 177.584 -0.074 0.000 1.186 78 A CA 1.754 53.555 52.037 -0.393 0.000 0.620 78 A CB -0.513 18.280 19.000 -0.346 0.000 0.822 78 A HN 0.499 nan 8.150 nan 0.000 0.443 79 E N -0.414 119.749 120.200 -0.062 0.000 2.085 79 E HA -0.280 4.012 4.350 -0.097 0.000 0.194 79 E C 1.796 178.415 176.600 0.033 0.000 0.994 79 E CA 1.873 58.269 56.400 -0.007 0.000 0.801 79 E CB -0.406 29.288 29.700 -0.011 0.000 0.743 79 E HN 0.820 nan 8.360 nan 0.000 0.453 80 H N -0.187 118.864 119.070 -0.031 0.000 2.319 80 H HA -0.047 4.451 4.556 -0.097 0.000 0.299 80 H C 1.787 177.129 175.328 0.023 0.000 1.092 80 H CA 2.367 58.413 56.048 -0.004 0.000 1.302 80 H CB -0.116 29.643 29.762 -0.004 0.000 1.373 80 H HN 0.204 nan 8.280 nan 0.000 0.497 81 A N -0.404 122.518 122.820 0.170 0.000 2.066 81 A HA 0.161 4.422 4.320 -0.097 0.000 0.218 81 A C 1.962 179.591 177.584 0.075 0.000 1.157 81 A CA 1.011 53.139 52.037 0.150 0.000 0.670 81 A CB -0.851 18.315 19.000 0.276 0.000 0.804 81 A HN 0.809 nan 8.150 nan 0.000 0.453 82 G N -1.642 107.187 108.800 0.048 0.000 2.198 82 G HA2 -0.236 3.666 3.960 -0.097 0.000 0.257 82 G HA3 -0.236 3.666 3.960 -0.097 0.000 0.257 82 G C -0.022 174.913 174.900 0.059 0.000 1.042 82 G CA 0.581 45.700 45.100 0.031 0.000 0.791 82 G HN 0.469 nan 8.290 nan 0.000 0.502 83 M N 0.329 119.991 119.600 0.104 0.000 2.098 83 M HA 0.560 4.982 4.480 -0.097 0.000 0.265 83 M C 0.450 176.861 176.300 0.185 0.000 0.940 83 M CA -0.261 55.126 55.300 0.144 0.000 1.007 83 M CB 1.841 34.554 32.600 0.189 0.000 1.823 83 M HN 0.580 nan 8.290 nan 0.000 0.453 84 A N 3.353 126.240 122.820 0.112 0.000 2.536 84 A HA 0.363 4.625 4.320 -0.097 0.000 0.234 84 A C 0.089 177.767 177.584 0.157 0.000 1.076 84 A CA 0.014 52.106 52.037 0.091 0.000 0.769 84 A CB 0.274 19.308 19.000 0.056 0.000 1.020 84 A HN 0.868 nan 8.150 nan 0.000 0.508 85 L N 1.492 122.776 121.223 0.102 0.000 2.473 85 L HA 0.203 4.484 4.340 -0.097 0.000 0.268 85 L C -1.669 175.266 176.870 0.109 0.000 1.215 85 L CA -1.476 53.445 54.840 0.135 0.000 0.823 85 L CB -0.030 42.058 42.059 0.049 0.000 1.099 85 L HN 0.502 nan 8.230 nan 0.000 0.483 86 P HA 0.068 nan 4.420 nan 0.000 0.271 86 P C -0.922 176.405 177.300 0.045 0.000 1.233 86 P CA -0.342 62.797 63.100 0.065 0.000 0.789 86 P CB 0.450 32.184 31.700 0.058 0.000 0.951 87 A N 1.407 124.246 122.820 0.032 0.000 2.322 87 A HA 0.229 4.491 4.320 -0.097 0.000 0.269 87 A C 1.689 179.286 177.584 0.021 0.000 1.094 87 A CA -0.432 51.619 52.037 0.023 0.000 0.807 87 A CB 0.019 19.029 19.000 0.018 0.000 1.047 87 A HN 0.617 nan 8.150 nan 0.000 0.487 88 R N 0.144 120.654 120.500 0.017 0.000 2.103 88 R HA -0.218 4.063 4.340 -0.097 0.000 0.242 88 R C 1.365 177.673 176.300 0.013 0.000 1.142 88 R CA 2.470 58.578 56.100 0.014 0.000 0.960 88 R CB -0.339 29.968 30.300 0.012 0.000 0.858 88 R HN 0.946 nan 8.270 nan 0.000 0.439 89 D N -0.145 120.262 120.400 0.011 0.000 2.144 89 D HA -0.213 4.368 4.640 -0.097 0.000 0.199 89 D C 1.690 177.996 176.300 0.009 0.000 0.984 89 D CA 1.335 55.340 54.000 0.009 0.000 0.834 89 D CB -0.569 40.236 40.800 0.007 0.000 0.955 89 D HN 0.425 nan 8.370 nan 0.000 0.465 90 Q N 0.031 119.838 119.800 0.011 0.000 2.061 90 Q HA -0.077 4.205 4.340 -0.097 0.000 0.204 90 Q C 2.610 178.617 176.000 0.011 0.000 0.984 90 Q CA 1.197 57.007 55.803 0.010 0.000 0.846 90 Q CB -0.127 28.619 28.738 0.013 0.000 0.902 90 Q HN 0.404 nan 8.270 nan 0.000 0.421 91 I N 0.522 121.101 120.570 0.014 0.000 2.163 91 I HA -0.230 3.881 4.170 -0.097 0.000 0.240 91 I C 2.499 178.622 176.117 0.011 0.000 1.081 91 I CA 1.147 62.456 61.300 0.015 0.000 1.353 91 I CB -0.508 37.503 38.000 0.019 0.000 1.054 91 I HN 0.155 nan 8.210 nan 0.000 0.407 92 V N -0.786 119.134 119.914 0.010 0.000 2.427 92 V HA -0.206 3.855 4.120 -0.097 0.000 0.248 92 V C 2.433 178.530 176.094 0.005 0.000 1.051 92 V CA 1.418 63.722 62.300 0.007 0.000 1.048 92 V CB -0.926 30.901 31.823 0.007 0.000 0.666 92 V HN 0.315 nan 8.190 nan 0.000 0.456 93 R N -0.132 120.370 120.500 0.005 0.000 2.092 93 R HA 0.024 4.306 4.340 -0.097 0.000 0.231 93 R C 2.291 178.592 176.300 0.001 0.000 1.119 93 R CA 1.609 57.711 56.100 0.002 0.000 0.970 93 R CB -0.587 29.715 30.300 0.003 0.000 0.864 93 R HN 0.542 nan 8.270 nan 0.000 0.440 94 L N 1.261 122.486 121.223 0.002 0.000 1.989 94 L HA -0.152 4.130 4.340 -0.097 0.000 0.211 94 L C 1.931 178.801 176.870 -0.000 0.000 1.071 94 L CA 1.737 56.577 54.840 0.001 0.000 0.749 94 L CB -0.354 41.707 42.059 0.002 0.000 0.890 94 L HN 0.104 nan 8.230 nan 0.000 0.431 95 I N -0.242 120.329 120.570 0.001 0.000 2.226 95 I HA -0.290 3.821 4.170 -0.097 0.000 0.245 95 I C 2.569 178.684 176.117 -0.003 0.000 1.100 95 I CA 1.311 62.611 61.300 0.000 0.000 1.374 95 I CB -0.663 37.339 38.000 0.003 0.000 1.057 95 I HN 0.385 nan 8.210 nan 0.000 0.413 96 A N -0.033 122.786 122.820 -0.002 0.000 1.969 96 A HA -0.196 4.065 4.320 -0.097 0.000 0.218 96 A C 1.941 179.522 177.584 -0.005 0.000 1.169 96 A CA 1.664 53.698 52.037 -0.004 0.000 0.635 96 A CB -0.448 18.551 19.000 -0.002 0.000 0.810 96 A HN 0.321 nan 8.150 nan 0.000 0.445 97 D N -0.100 120.297 120.400 -0.005 0.000 2.219 97 D HA -0.052 4.529 4.640 -0.097 0.000 0.205 97 D C 1.795 178.091 176.300 -0.008 0.000 0.970 97 D CA 0.699 54.696 54.000 -0.006 0.000 0.851 97 D CB -0.137 40.660 40.800 -0.005 0.000 0.943 97 D HN 0.444 nan 8.370 nan 0.000 0.488 98 L N 0.324 121.542 121.223 -0.008 0.000 2.217 98 L HA -0.083 4.199 4.340 -0.097 0.000 0.211 98 L C 0.649 177.511 176.870 -0.013 0.000 1.107 98 L CA 0.214 55.048 54.840 -0.010 0.000 0.783 98 L CB -0.091 41.963 42.059 -0.010 0.000 0.919 98 L HN -0.129 nan 8.230 nan 0.000 0.442 99 D N 0.979 121.371 120.400 -0.013 0.000 2.401 99 D HA 0.095 4.676 4.640 -0.097 0.000 0.254 99 D C -0.145 176.145 176.300 -0.017 0.000 1.192 99 D CA 0.403 54.393 54.000 -0.016 0.000 0.885 99 D CB 0.500 41.292 40.800 -0.015 0.000 1.147 99 D HN -0.011 nan 8.370 nan 0.000 0.478 100 R N 3.981 124.468 120.500 -0.020 0.000 2.686 100 R HA 0.401 4.683 4.340 -0.097 0.000 0.283 100 R C -2.343 173.942 176.300 -0.024 0.000 0.978 100 R CA -1.961 54.127 56.100 -0.020 0.000 0.897 100 R CB 1.937 32.225 30.300 -0.019 0.000 1.192 100 R HN 0.413 nan 8.270 nan 0.000 0.457 101 P HA -0.059 nan 4.420 nan 0.000 0.262 101 P C 0.547 177.830 177.300 -0.029 0.000 1.182 101 P CA 0.870 63.954 63.100 -0.025 0.000 0.761 101 P CB 0.574 32.262 31.700 -0.021 0.000 0.795 102 G N 1.911 110.690 108.800 -0.036 0.000 2.176 102 G HA2 -0.259 3.642 3.960 -0.097 0.000 0.253 102 G HA3 -0.259 3.642 3.960 -0.097 0.000 0.253 102 G C 0.194 175.067 174.900 -0.045 0.000 0.979 102 G CA 0.181 45.257 45.100 -0.040 0.000 0.641 102 G HN 0.797 nan 8.290 nan 0.000 0.530 103 R N -0.048 120.425 120.500 -0.045 0.000 2.637 103 R HA 0.716 4.997 4.340 -0.097 0.000 0.291 103 R C -0.304 175.961 176.300 -0.059 0.000 0.963 103 R CA -0.993 55.079 56.100 -0.047 0.000 0.901 103 R CB 0.840 31.118 30.300 -0.036 0.000 1.160 103 R HN 0.135 nan 8.270 nan 0.000 0.457 104 L N 4.521 125.703 121.223 -0.069 0.000 2.257 104 L HA 0.418 4.700 4.340 -0.097 0.000 0.290 104 L C -1.135 175.700 176.870 -0.059 0.000 1.044 104 L CA -0.030 54.761 54.840 -0.082 0.000 0.810 104 L CB 1.586 43.575 42.059 -0.116 0.000 1.193 104 L HN 0.783 nan 8.230 nan 0.000 0.425 105 T N 6.648 121.174 114.554 -0.047 0.000 2.758 105 T HA 0.483 4.775 4.350 -0.097 0.000 0.285 105 T C 0.034 174.720 174.700 -0.023 0.000 0.981 105 T CA -0.322 61.759 62.100 -0.030 0.000 0.965 105 T CB 1.091 69.946 68.868 -0.022 0.000 0.927 105 T HN 0.428 nan 8.240 nan 0.000 0.448 106 L N 3.678 124.892 121.223 -0.015 0.000 2.296 106 L HA 0.642 4.924 4.340 -0.097 0.000 0.286 106 L C -0.556 176.319 176.870 0.008 0.000 1.023 106 L CA -1.097 53.742 54.840 -0.002 0.000 0.812 106 L CB 1.651 43.710 42.059 0.001 0.000 1.223 106 L HN 0.327 nan 8.230 nan 0.000 0.421 107 V N 2.619 122.542 119.914 0.015 0.000 2.350 107 V HA 0.245 4.306 4.120 -0.097 0.000 0.285 107 V C -0.004 176.106 176.094 0.027 0.000 1.014 107 V CA -0.648 61.663 62.300 0.018 0.000 0.831 107 V CB 1.575 33.408 31.823 0.016 0.000 1.000 107 V HN 0.728 nan 8.190 nan 0.000 0.433 108 E N 3.435 123.652 120.200 0.028 0.000 2.229 108 E HA 0.539 4.830 4.350 -0.097 0.000 0.283 108 E C 0.517 177.135 176.600 0.031 0.000 1.030 108 E CA -0.262 56.158 56.400 0.034 0.000 0.836 108 E CB 1.368 31.089 29.700 0.035 0.000 1.068 108 E HN 0.822 nan 8.360 nan 0.000 0.401 109 G N 2.424 111.243 108.800 0.031 0.000 2.580 109 G HA2 0.491 4.393 3.960 -0.097 0.000 0.278 109 G HA3 0.491 4.393 3.960 -0.097 0.000 0.278 109 G C -0.855 174.061 174.900 0.027 0.000 1.212 109 G CA -0.266 44.850 45.100 0.027 0.000 0.939 109 G HN 0.612 nan 8.290 nan 0.000 0.513 110 A N -0.418 122.417 122.820 0.025 0.000 2.260 110 A HA 0.769 5.031 4.320 -0.097 0.000 0.314 110 A C 0.985 178.576 177.584 0.012 0.000 1.257 110 A CA 0.701 52.752 52.037 0.023 0.000 0.871 110 A CB 0.094 19.112 19.000 0.030 0.000 1.166 110 A HN 2.571 nan 8.150 nan 0.000 0.522 111 G N 1.967 110.772 108.800 0.008 0.000 2.552 111 G HA2 0.187 4.088 3.960 -0.097 0.000 0.265 111 G HA3 0.187 4.088 3.960 -0.097 0.000 0.265 111 G C 0.720 175.617 174.900 -0.006 0.000 1.234 111 G CA 0.191 45.289 45.100 -0.003 0.000 0.944 111 G HN 1.953 nan 8.290 nan 0.000 0.568 112 G N -1.747 107.041 108.800 -0.020 0.000 2.588 112 G HA2 0.590 4.492 3.960 -0.097 0.000 0.281 112 G HA3 0.590 4.492 3.960 -0.097 0.000 0.281 112 G C 1.210 176.104 174.900 -0.010 0.000 1.236 112 G CA 0.357 45.443 45.100 -0.023 0.000 0.969 112 G HN 1.446 nan 8.290 nan 0.000 0.504 113 L N -0.724 120.495 121.223 -0.007 0.000 2.079 113 L HA 0.062 4.344 4.340 -0.097 0.000 0.210 113 L C 2.177 179.048 176.870 0.001 0.000 1.081 113 L CA 1.595 56.437 54.840 0.003 0.000 0.752 113 L CB -0.214 41.849 42.059 0.007 0.000 0.896 113 L HN 0.439 nan 8.230 nan 0.000 0.433 114 L N -0.951 120.269 121.223 -0.005 0.000 2.667 114 L HA 0.176 4.458 4.340 -0.097 0.000 0.232 114 L C 0.286 177.152 176.870 -0.007 0.000 1.138 114 L CA -0.608 54.230 54.840 -0.004 0.000 0.921 114 L CB 0.104 42.161 42.059 -0.004 0.000 1.180 114 L HN -0.141 nan 8.230 nan 0.000 0.487 115 V N 1.280 121.189 119.914 -0.009 0.000 2.599 115 V HA -0.113 3.949 4.120 -0.097 0.000 0.300 115 V C 0.878 176.968 176.094 -0.007 0.000 1.034 115 V CA 0.096 62.389 62.300 -0.011 0.000 1.115 115 V CB 0.839 32.656 31.823 -0.011 0.000 0.934 115 V HN 0.338 nan 8.190 nan 0.000 0.485 116 E N 4.152 124.345 120.200 -0.011 0.000 2.265 116 E HA 0.112 4.404 4.350 -0.097 0.000 0.272 116 E C 0.428 177.023 176.600 -0.007 0.000 1.067 116 E CA -0.199 56.195 56.400 -0.009 0.000 0.900 116 E CB 0.490 30.181 29.700 -0.015 0.000 1.017 116 E HN 0.653 nan 8.360 nan 0.000 0.431 117 L N 3.239 124.465 121.223 0.005 0.000 2.470 117 L HA 0.343 4.625 4.340 -0.097 0.000 0.219 117 L C 0.717 177.602 176.870 0.025 0.000 1.071 117 L CA 0.146 54.997 54.840 0.018 0.000 0.850 117 L CB 0.299 42.373 42.059 0.024 0.000 1.040 117 L HN 0.476 nan 8.230 nan 0.000 0.475 118 A N -0.270 122.560 122.820 0.017 0.000 2.527 118 A HA 0.506 4.768 4.320 -0.097 0.000 0.293 118 A C -0.995 176.597 177.584 0.013 0.000 1.117 118 A CA -0.476 51.575 52.037 0.022 0.000 0.723 118 A CB 1.311 20.325 19.000 0.023 0.000 1.313 118 A HN 0.039 nan 8.150 nan 0.000 0.411 119 E N 1.190 121.400 120.200 0.017 0.000 2.290 119 E HA 0.438 4.729 4.350 -0.097 0.000 0.277 119 E C -2.373 174.233 176.600 0.011 0.000 1.035 119 E CA -1.286 55.121 56.400 0.012 0.000 0.873 119 E CB 0.806 30.516 29.700 0.017 0.000 1.029 119 E HN 0.357 nan 8.360 nan 0.000 0.419 120 P HA 0.268 nan 4.420 nan 0.000 0.301 120 P C -0.269 177.032 177.300 0.003 0.000 1.399 120 P CA -0.476 62.627 63.100 0.004 0.000 0.950 120 P CB 1.386 33.088 31.700 0.004 0.000 0.972 121 G N 2.100 110.900 108.800 0.000 0.000 2.182 121 G HA2 -0.167 3.734 3.960 -0.097 0.000 0.248 121 G HA3 -0.167 3.734 3.960 -0.097 0.000 0.248 121 G C -0.147 174.754 174.900 0.002 0.000 1.042 121 G CA 0.058 45.158 45.100 -0.000 0.000 0.775 121 G HN 0.706 nan 8.290 nan 0.000 0.501 122 V N 0.639 120.556 119.914 0.004 0.000 2.481 122 V HA 0.915 4.977 4.120 -0.097 0.000 0.286 122 V C 0.609 176.707 176.094 0.007 0.000 1.042 122 V CA 0.783 63.087 62.300 0.007 0.000 0.928 122 V CB 1.595 33.423 31.823 0.009 0.000 0.986 122 V HN 1.141 nan 8.190 nan 0.000 0.462 123 T N 3.613 118.171 114.554 0.008 0.000 2.919 123 T HA 0.406 4.698 4.350 -0.097 0.000 0.282 123 T C 1.046 175.753 174.700 0.011 0.000 1.020 123 T CA -0.502 61.602 62.100 0.008 0.000 0.994 123 T CB 1.385 70.256 68.868 0.006 0.000 1.180 123 T HN 0.632 nan 8.240 nan 0.000 0.566 124 L N 0.239 121.469 121.223 0.012 0.000 2.131 124 L HA -0.054 4.228 4.340 -0.097 0.000 0.210 124 L C 3.077 179.956 176.870 0.015 0.000 1.092 124 L CA 1.356 56.205 54.840 0.016 0.000 0.759 124 L CB -0.401 41.669 42.059 0.018 0.000 0.903 124 L HN 0.783 nan 8.230 nan 0.000 0.435 125 R N 0.157 120.665 120.500 0.014 0.000 2.073 125 R HA -0.191 4.091 4.340 -0.097 0.000 0.234 125 R C 1.672 177.980 176.300 0.013 0.000 1.134 125 R CA 1.937 58.046 56.100 0.014 0.000 0.952 125 R CB -0.282 30.026 30.300 0.013 0.000 0.850 125 R HN 0.409 nan 8.270 nan 0.000 0.433 126 D N 0.323 120.729 120.400 0.011 0.000 2.104 126 D HA -0.138 4.444 4.640 -0.097 0.000 0.194 126 D C 2.057 178.364 176.300 0.011 0.000 0.994 126 D CA 1.311 55.317 54.000 0.010 0.000 0.830 126 D CB -0.306 40.499 40.800 0.009 0.000 0.959 126 D HN 0.108 nan 8.370 nan 0.000 0.452 127 V N 1.896 121.817 119.914 0.012 0.000 2.282 127 V HA -0.293 3.769 4.120 -0.097 0.000 0.249 127 V C 2.660 178.761 176.094 0.012 0.000 1.057 127 V CA 2.001 64.308 62.300 0.012 0.000 1.032 127 V CB -0.961 30.870 31.823 0.014 0.000 0.645 127 V HN 0.197 nan 8.190 nan 0.000 0.447 128 A N -0.334 122.494 122.820 0.014 0.000 1.892 128 A HA -0.208 4.053 4.320 -0.097 0.000 0.218 128 A C 2.422 180.013 177.584 0.012 0.000 1.188 128 A CA 2.392 54.438 52.037 0.015 0.000 0.631 128 A CB -0.844 18.167 19.000 0.018 0.000 0.822 128 A HN 0.337 nan 8.150 nan 0.000 0.447 129 V N 0.604 120.526 119.914 0.012 0.000 2.255 129 V HA -0.260 3.802 4.120 -0.097 0.000 0.247 129 V C 2.131 178.230 176.094 0.008 0.000 1.051 129 V CA 2.446 64.752 62.300 0.010 0.000 1.018 129 V CB -0.862 30.966 31.823 0.010 0.000 0.641 129 V HN 0.526 nan 8.190 nan 0.000 0.445 130 D N 0.073 120.478 120.400 0.008 0.000 2.263 130 D HA -0.099 4.482 4.640 -0.097 0.000 0.208 130 D C 1.643 177.946 176.300 0.005 0.000 0.971 130 D CA 1.557 55.561 54.000 0.006 0.000 0.867 130 D CB -0.093 40.711 40.800 0.007 0.000 0.929 130 D HN 0.561 nan 8.370 nan 0.000 0.492 131 V N -3.542 116.376 119.914 0.006 0.000 3.483 131 V HA 0.602 4.663 4.120 -0.097 0.000 0.301 131 V C 0.924 177.019 176.094 0.003 0.000 1.389 131 V CA 0.072 62.374 62.300 0.003 0.000 1.101 131 V CB -0.406 31.419 31.823 0.003 0.000 0.971 131 V HN 0.076 nan 8.190 nan 0.000 0.434 132 A N 0.090 122.913 122.820 0.005 0.000 2.640 132 A HA -0.000 4.261 4.320 -0.097 0.000 0.300 132 A C 0.783 178.371 177.584 0.006 0.000 1.499 132 A CA 0.852 52.892 52.037 0.005 0.000 0.759 132 A CB -1.870 17.132 19.000 0.003 0.000 1.048 132 A HN 2.210 nan 8.150 nan 0.000 0.450 133 A N -0.361 122.464 122.820 0.009 0.000 2.316 133 A HA 0.832 5.094 4.320 -0.097 0.000 0.284 133 A C 0.820 178.416 177.584 0.019 0.000 1.115 133 A CA 0.387 52.431 52.037 0.011 0.000 0.812 133 A CB 0.501 19.508 19.000 0.012 0.000 1.064 133 A HN 2.289 nan 8.150 nan 0.000 0.489 134 A N 0.576 123.411 122.820 0.025 0.000 2.272 134 A HA 0.698 4.959 4.320 -0.097 0.000 0.275 134 A C 0.450 178.063 177.584 0.049 0.000 1.096 134 A CA 0.173 52.234 52.037 0.041 0.000 0.822 134 A CB 0.305 19.338 19.000 0.055 0.000 1.088 134 A HN 2.175 nan 8.150 nan 0.000 0.495 135 A N 0.030 122.886 122.820 0.059 0.000 2.342 135 A HA 0.627 4.889 4.320 -0.097 0.000 0.323 135 A C -0.888 176.748 177.584 0.087 0.000 1.125 135 A CA -0.430 51.645 52.037 0.063 0.000 0.785 135 A CB 0.820 19.849 19.000 0.049 0.000 1.221 135 A HN 1.254 nan 8.150 nan 0.000 0.463 136 L N 3.334 124.616 121.223 0.099 0.000 2.307 136 L HA 0.695 4.976 4.340 -0.097 0.000 0.284 136 L C -0.361 176.562 176.870 0.089 0.000 1.023 136 L CA -0.462 54.450 54.840 0.120 0.000 0.810 136 L CB 1.786 43.949 42.059 0.174 0.000 1.231 136 L HN 0.714 nan 8.230 nan 0.000 0.423 137 V N 6.343 126.300 119.914 0.072 0.000 2.398 137 V HA 0.584 4.646 4.120 -0.097 0.000 0.286 137 V C -0.776 175.351 176.094 0.056 0.000 1.026 137 V CA -0.456 61.878 62.300 0.057 0.000 0.868 137 V CB 1.795 33.644 31.823 0.044 0.000 0.982 137 V HN 0.533 nan 8.190 nan 0.000 0.443 138 V N 7.736 127.686 119.914 0.060 0.000 2.461 138 V HA 0.527 4.588 4.120 -0.097 0.000 0.275 138 V C 0.397 176.523 176.094 0.053 0.000 1.047 138 V CA 0.313 62.650 62.300 0.062 0.000 0.955 138 V CB 1.128 32.995 31.823 0.073 0.000 0.988 138 V HN 1.042 nan 8.190 nan 0.000 0.471 139 V N 2.104 122.049 119.914 0.052 0.000 3.113 139 V HA 0.895 4.956 4.120 -0.097 0.000 0.316 139 V C 0.132 176.269 176.094 0.073 0.000 1.125 139 V CA -0.349 61.988 62.300 0.060 0.000 1.026 139 V CB 2.052 33.907 31.823 0.053 0.000 1.080 139 V HN 0.860 nan 8.190 nan 0.000 0.444 140 T N -0.813 113.791 114.554 0.084 0.000 2.862 140 T HA 0.731 5.023 4.350 -0.097 0.000 0.276 140 T C 0.767 175.534 174.700 0.111 0.000 0.974 140 T CA -0.093 62.063 62.100 0.094 0.000 0.966 140 T CB 1.538 70.456 68.868 0.082 0.000 1.072 140 T HN 1.686 nan 8.240 nan 0.000 0.538 141 A N -0.021 122.878 122.820 0.131 0.000 2.348 141 A HA 0.310 4.571 4.320 -0.097 0.000 0.224 141 A C 0.343 177.974 177.584 0.079 0.000 1.227 141 A CA -0.375 51.759 52.037 0.161 0.000 0.885 141 A CB -0.415 18.751 19.000 0.276 0.000 0.933 141 A HN 0.806 nan 8.150 nan 0.000 0.506 142 D N -0.274 120.157 120.400 0.053 0.000 2.357 142 D HA 0.276 4.857 4.640 -0.097 0.000 0.242 142 D C 0.125 176.435 176.300 0.017 0.000 1.153 142 D CA -0.268 53.747 54.000 0.024 0.000 0.918 142 D CB 0.696 41.512 40.800 0.027 0.000 1.181 142 D HN 0.163 nan 8.370 nan 0.000 0.435 143 L N 0.763 121.986 121.223 -0.001 0.000 2.540 143 L HA 0.267 4.549 4.340 -0.097 0.000 0.276 143 L C 1.387 178.236 176.870 -0.035 0.000 1.212 143 L CA 1.445 56.275 54.840 -0.016 0.000 0.893 143 L CB -0.026 42.022 42.059 -0.019 0.000 1.138 143 L HN 0.702 nan 8.230 nan 0.000 0.491 144 G N 1.994 110.749 108.800 -0.075 0.000 2.238 144 G HA2 -0.332 3.569 3.960 -0.097 0.000 0.217 144 G HA3 -0.332 3.569 3.960 -0.097 0.000 0.217 144 G C 0.937 175.704 174.900 -0.222 0.000 0.996 144 G CA 0.530 45.520 45.100 -0.184 0.000 0.632 144 G HN 0.838 nan 8.290 nan 0.000 0.503 145 T N 0.718 115.238 114.554 -0.057 0.000 2.833 145 T HA 0.068 4.360 4.350 -0.097 0.000 0.269 145 T C 2.529 177.233 174.700 0.006 0.000 1.054 145 T CA 1.869 63.982 62.100 0.022 0.000 1.135 145 T CB -0.237 68.664 68.868 0.055 0.000 0.869 145 T HN 0.419 nan 8.240 nan 0.000 0.466 146 L N 0.886 122.092 121.223 -0.029 0.000 2.027 146 L HA -0.011 4.271 4.340 -0.097 0.000 0.206 146 L C 2.700 179.558 176.870 -0.021 0.000 1.074 146 L CA 1.643 56.474 54.840 -0.016 0.000 0.745 146 L CB -0.737 41.311 42.059 -0.019 0.000 0.898 146 L HN 0.312 nan 8.230 nan 0.000 0.433 147 N N -0.018 118.638 118.700 -0.073 0.000 2.069 147 N HA -0.231 4.450 4.740 -0.097 0.000 0.191 147 N C 1.868 177.391 175.510 0.022 0.000 1.031 147 N CA 1.767 54.779 53.050 -0.065 0.000 0.852 147 N CB -0.173 38.229 38.487 -0.143 0.000 1.018 147 N HN 0.377 nan 8.380 nan 0.000 0.423 148 H N -1.639 117.437 119.070 0.010 0.000 2.387 148 H HA -0.043 4.454 4.556 -0.099 0.000 0.299 148 H C 1.596 176.931 175.328 0.012 0.000 1.090 148 H CA 1.546 57.601 56.048 0.012 0.000 1.332 148 H CB -0.005 29.765 29.762 0.014 0.000 1.386 148 H HN 0.261 nan 8.280 nan 0.000 0.516 149 T N 0.781 115.416 114.554 0.136 0.000 2.701 149 T HA -0.122 4.170 4.350 -0.097 0.000 0.263 149 T C 1.805 176.538 174.700 0.054 0.000 1.040 149 T CA 1.254 63.400 62.100 0.076 0.000 1.147 149 T CB -0.078 68.820 68.868 0.050 0.000 0.865 149 T HN 0.329 nan 8.240 nan 0.000 0.426 150 K N 0.838 121.264 120.400 0.044 0.000 2.063 150 K HA 0.001 4.263 4.320 -0.097 0.000 0.208 150 K C 2.280 178.903 176.600 0.039 0.000 1.048 150 K CA 1.043 57.349 56.287 0.032 0.000 0.928 150 K CB -0.444 32.068 32.500 0.020 0.000 0.713 150 K HN 0.245 nan 8.250 nan 0.000 0.442 151 L N 0.675 121.931 121.223 0.056 0.000 2.012 151 L HA -0.243 4.039 4.340 -0.097 0.000 0.210 151 L C 2.449 179.344 176.870 0.043 0.000 1.073 151 L CA 1.533 56.406 54.840 0.055 0.000 0.748 151 L CB -0.786 41.325 42.059 0.086 0.000 0.891 151 L HN 0.282 nan 8.230 nan 0.000 0.431 152 T N -0.105 114.477 114.554 0.047 0.000 2.708 152 T HA -0.164 4.128 4.350 -0.097 0.000 0.266 152 T C 1.845 176.563 174.700 0.030 0.000 1.037 152 T CA 1.121 63.241 62.100 0.034 0.000 1.146 152 T CB -0.206 68.683 68.868 0.035 0.000 0.865 152 T HN 0.024 nan 8.240 nan 0.000 0.435 153 L N 1.096 122.337 121.223 0.030 0.000 2.079 153 L HA -0.025 4.256 4.340 -0.097 0.000 0.210 153 L C 2.495 179.379 176.870 0.022 0.000 1.081 153 L CA 1.557 56.412 54.840 0.025 0.000 0.752 153 L CB -0.871 41.201 42.059 0.022 0.000 0.896 153 L HN 0.320 nan 8.230 nan 0.000 0.433 154 E N -0.867 119.346 120.200 0.022 0.000 2.077 154 E HA -0.216 4.076 4.350 -0.097 0.000 0.193 154 E C 2.231 178.842 176.600 0.018 0.000 0.989 154 E CA 1.048 57.459 56.400 0.019 0.000 0.800 154 E CB -0.007 29.704 29.700 0.019 0.000 0.746 154 E HN 0.480 nan 8.360 nan 0.000 0.452 155 A N 0.792 123.624 122.820 0.020 0.000 1.902 155 A HA -0.155 4.106 4.320 -0.097 0.000 0.217 155 A C 2.143 179.737 177.584 0.017 0.000 1.181 155 A CA 0.963 53.011 52.037 0.017 0.000 0.623 155 A CB -0.605 18.405 19.000 0.017 0.000 0.818 155 A HN 0.229 nan 8.150 nan 0.000 0.443 156 L N -0.762 120.472 121.223 0.020 0.000 2.012 156 L HA -0.226 4.055 4.340 -0.097 0.000 0.210 156 L C 3.073 179.954 176.870 0.019 0.000 1.073 156 L CA 1.263 56.115 54.840 0.021 0.000 0.748 156 L CB -0.504 41.570 42.059 0.025 0.000 0.891 156 L HN 0.435 nan 8.230 nan 0.000 0.431 157 A N -0.278 122.553 122.820 0.018 0.000 1.969 157 A HA -0.078 4.183 4.320 -0.097 0.000 0.218 157 A C 2.497 180.089 177.584 0.014 0.000 1.169 157 A CA 1.341 53.388 52.037 0.017 0.000 0.635 157 A CB -0.611 18.398 19.000 0.016 0.000 0.810 157 A HN 0.399 nan 8.150 nan 0.000 0.445 158 A N -1.355 121.473 122.820 0.014 0.000 2.024 158 A HA -0.145 4.116 4.320 -0.097 0.000 0.220 158 A C 1.836 179.427 177.584 0.011 0.000 1.164 158 A CA 1.618 53.662 52.037 0.012 0.000 0.643 158 A CB -0.184 18.823 19.000 0.012 0.000 0.806 158 A HN 0.444 nan 8.150 nan 0.000 0.451 159 Q N -1.604 118.203 119.800 0.012 0.000 2.179 159 Q HA 0.179 4.461 4.340 -0.097 0.000 0.213 159 Q C -0.502 175.506 176.000 0.013 0.000 0.833 159 Q CA 0.103 55.913 55.803 0.012 0.000 0.990 159 Q CB 0.702 29.447 28.738 0.012 0.000 1.132 159 Q HN 0.709 nan 8.270 nan 0.000 0.493 160 Q N -0.717 119.091 119.800 0.014 0.000 2.453 160 Q HA -0.142 4.140 4.340 -0.097 0.000 0.294 160 Q C -0.661 175.349 176.000 0.017 0.000 1.295 160 Q CA 0.397 56.209 55.803 0.015 0.000 0.853 160 Q CB -2.169 26.577 28.738 0.013 0.000 1.193 160 Q HN 0.076 nan 8.270 nan 0.000 0.461 161 V N 0.702 120.628 119.914 0.019 0.000 2.408 161 V HA 0.304 4.365 4.120 -0.097 0.000 0.267 161 V C 0.998 177.108 176.094 0.027 0.000 1.047 161 V CA 0.190 62.504 62.300 0.022 0.000 0.937 161 V CB 1.462 33.299 31.823 0.023 0.000 0.999 161 V HN 0.471 nan 8.190 nan 0.000 0.472 165 G N -1.218 107.616 108.800 0.057 0.000 2.373 165 G HA2 0.435 4.336 3.960 -0.097 0.000 0.634 165 G HA3 0.435 4.336 3.960 -0.097 0.000 0.634 165 G C -1.653 173.236 174.900 -0.019 0.000 1.267 165 G CA -0.293 44.785 45.100 -0.035 0.000 1.008 165 G HN 1.036 nan 8.290 nan 0.000 0.497 166 L N -0.649 120.533 121.223 -0.068 0.000 2.354 166 L HA 0.865 5.147 4.340 -0.097 0.000 0.269 166 L C 0.128 176.960 176.870 -0.062 0.000 1.005 166 L CA -1.128 53.687 54.840 -0.041 0.000 0.819 166 L CB 1.949 43.977 42.059 -0.052 0.000 1.311 166 L HN 0.768 nan 8.230 nan 0.000 0.423 167 V N 3.421 123.324 119.914 -0.017 0.000 2.577 167 V HA 0.451 4.512 4.120 -0.097 0.000 0.303 167 V C -0.099 175.982 176.094 -0.021 0.000 1.042 167 V CA -0.613 61.664 62.300 -0.038 0.000 0.872 167 V CB 1.968 33.824 31.823 0.054 0.000 0.998 167 V HN 0.504 nan 8.190 nan 0.000 0.423 168 I N 4.020 124.554 120.570 -0.060 0.000 2.421 168 I HA 0.197 4.309 4.170 -0.097 0.000 0.291 168 I C 1.689 177.828 176.117 0.037 0.000 1.089 168 I CA 0.443 61.748 61.300 0.007 0.000 1.354 168 I CB 1.018 39.024 38.000 0.010 0.000 1.413 168 I HN 0.808 nan 8.210 nan 0.000 0.513 169 G N 3.917 112.758 108.800 0.069 0.000 2.422 169 G HA2 -0.128 3.773 3.960 -0.097 0.000 0.218 169 G HA3 -0.128 3.773 3.960 -0.097 0.000 0.218 169 G C 0.695 175.652 174.900 0.095 0.000 1.140 169 G CA 0.352 45.500 45.100 0.080 0.000 0.775 169 G HN 0.521 nan 8.290 nan 0.000 0.545 170 S N -0.717 115.053 115.700 0.117 0.000 2.776 170 S HA 0.434 4.845 4.470 -0.097 0.000 0.284 170 S C -1.747 172.968 174.600 0.192 0.000 1.160 170 S CA -0.850 57.424 58.200 0.123 0.000 1.051 170 S CB 0.501 63.747 63.200 0.077 0.000 1.037 170 S HN 0.290 nan 8.310 nan 0.000 0.485 171 W N 7.751 129.038 121.300 -0.023 0.000 2.361 171 W HA 0.450 5.066 4.660 -0.073 0.000 0.314 171 W C -3.046 173.459 176.519 -0.022 0.000 1.041 171 W CA -2.431 54.897 57.345 -0.030 0.000 1.241 171 W CB 1.545 30.977 29.460 -0.048 0.000 1.279 171 W HN 0.450 nan 8.180 nan 0.000 0.436 172 P HA 0.085 nan 4.420 nan 0.000 0.275 172 P C -1.157 175.808 177.300 -0.559 0.000 1.228 172 P CA 0.298 63.088 63.100 -0.517 0.000 0.786 172 P CB 1.034 32.435 31.700 -0.498 0.000 0.927 173 D N 1.364 121.605 120.400 -0.265 0.000 2.542 173 D HA 0.350 4.931 4.640 -0.097 0.000 0.252 173 D C -2.180 174.052 176.300 -0.113 0.000 1.222 173 D CA -1.610 52.295 54.000 -0.158 0.000 0.895 173 D CB 0.519 41.286 40.800 -0.053 0.000 1.207 173 D HN 0.222 nan 8.370 nan 0.000 0.558 174 P HA 0.473 nan 4.420 nan 0.000 0.279 174 P C -2.539 174.623 177.300 -0.231 0.000 1.252 174 P CA -1.125 61.899 63.100 -0.127 0.000 0.811 174 P CB 0.468 32.125 31.700 -0.072 0.000 1.035 175 P HA 0.211 nan 4.420 nan 0.000 0.306 175 P C 0.144 177.307 177.300 -0.228 0.000 1.301 175 P CA 0.060 62.898 63.100 -0.436 0.000 0.744 175 P CB 0.091 31.499 31.700 -0.487 0.000 1.400 176 G N -2.076 106.608 108.800 -0.193 0.000 3.015 176 G HA2 0.370 4.272 3.960 -0.097 0.000 0.281 176 G HA3 0.370 4.272 3.960 -0.097 0.000 0.281 176 G C 0.197 175.059 174.900 -0.063 0.000 1.386 176 G CA -0.574 44.462 45.100 -0.107 0.000 0.959 176 G HN 0.431 nan 8.290 nan 0.000 0.522 177 L N 0.155 121.355 121.223 -0.038 0.000 1.989 177 L HA -0.065 4.217 4.340 -0.097 0.000 0.211 177 L C 2.945 179.812 176.870 -0.006 0.000 1.071 177 L CA 1.881 56.712 54.840 -0.015 0.000 0.749 177 L CB -0.541 41.510 42.059 -0.014 0.000 0.890 177 L HN 0.305 nan 8.230 nan 0.000 0.431 178 V N -0.169 119.735 119.914 -0.017 0.000 2.261 178 V HA -0.306 3.756 4.120 -0.097 0.000 0.246 178 V C 2.750 178.852 176.094 0.013 0.000 1.047 178 V CA 1.778 64.075 62.300 -0.006 0.000 1.015 178 V CB -1.440 30.374 31.823 -0.015 0.000 0.642 178 V HN 0.596 nan 8.190 nan 0.000 0.446 179 A N -0.046 122.762 122.820 -0.019 0.000 1.908 179 A HA -0.144 4.117 4.320 -0.097 0.000 0.218 179 A C 2.424 180.107 177.584 0.166 0.000 1.181 179 A CA 2.252 54.294 52.037 0.007 0.000 0.627 179 A CB -0.856 18.003 19.000 -0.234 0.000 0.818 179 A HN 0.597 nan 8.150 nan 0.000 0.445 180 A N -0.859 122.028 122.820 0.113 0.000 1.883 180 A HA -0.133 4.128 4.320 -0.097 0.000 0.217 180 A C 2.499 180.173 177.584 0.150 0.000 1.186 180 A CA 2.257 54.420 52.037 0.210 0.000 0.624 180 A CB -1.033 18.036 19.000 0.114 0.000 0.822 180 A HN 0.569 nan 8.150 nan 0.000 0.444 181 S N -0.130 115.621 115.700 0.085 0.000 2.368 181 S HA -0.183 4.228 4.470 -0.097 0.000 0.225 181 S C 1.987 176.622 174.600 0.059 0.000 1.030 181 S CA 1.587 59.820 58.200 0.055 0.000 0.999 181 S CB -0.563 62.655 63.200 0.030 0.000 0.844 181 S HN 0.641 nan 8.310 nan 0.000 0.459 182 N N 1.278 120.026 118.700 0.081 0.000 2.120 182 N HA -0.021 4.661 4.740 -0.097 0.000 0.188 182 N C 1.898 177.454 175.510 0.075 0.000 1.024 182 N CA 0.679 53.775 53.050 0.076 0.000 0.852 182 N CB -0.494 38.047 38.487 0.089 0.000 1.003 182 N HN 0.346 nan 8.380 nan 0.000 0.424 183 R N 0.595 121.170 120.500 0.126 0.000 2.096 183 R HA -0.029 4.253 4.340 -0.097 0.000 0.235 183 R C 2.130 178.403 176.300 -0.046 0.000 1.127 183 R CA 0.871 56.972 56.100 0.001 0.000 0.968 183 R CB -0.367 29.860 30.300 -0.122 0.000 0.861 183 R HN 0.151 nan 8.270 nan 0.000 0.440 184 S N -0.217 115.480 115.700 -0.005 0.000 2.357 184 S HA -0.062 4.350 4.470 -0.097 0.000 0.221 184 S C 1.958 176.547 174.600 -0.019 0.000 1.031 184 S CA 1.123 59.311 58.200 -0.020 0.000 0.982 184 S CB -0.099 63.100 63.200 -0.001 0.000 0.853 184 S HN 0.470 nan 8.310 nan 0.000 0.458 185 A N 1.552 124.370 122.820 -0.003 0.000 1.883 185 A HA -0.035 4.226 4.320 -0.097 0.000 0.217 185 A C 2.174 179.750 177.584 -0.014 0.000 1.186 185 A CA 1.593 53.627 52.037 -0.005 0.000 0.624 185 A CB -0.946 18.056 19.000 0.003 0.000 0.822 185 A HN 0.563 nan 8.150 nan 0.000 0.444 186 L N -0.787 120.427 121.223 -0.015 0.000 2.042 186 L HA -0.231 4.051 4.340 -0.097 0.000 0.210 186 L C 3.000 179.843 176.870 -0.045 0.000 1.076 186 L CA 1.234 56.059 54.840 -0.025 0.000 0.749 186 L CB -0.470 41.574 42.059 -0.026 0.000 0.893 186 L HN 0.434 nan 8.230 nan 0.000 0.432 187 A N -0.433 122.351 122.820 -0.061 0.000 2.121 187 A HA -0.136 4.126 4.320 -0.097 0.000 0.218 187 A C 2.321 179.873 177.584 -0.054 0.000 1.154 187 A CA 1.051 53.044 52.037 -0.074 0.000 0.679 187 A CB -0.408 18.537 19.000 -0.093 0.000 0.795 187 A HN 0.348 nan 8.150 nan 0.000 0.458 188 R N -0.175 120.302 120.500 -0.039 0.000 2.161 188 R HA 0.044 4.325 4.340 -0.097 0.000 0.213 188 R C 1.953 178.239 176.300 -0.024 0.000 1.055 188 R CA 1.315 57.398 56.100 -0.029 0.000 0.996 188 R CB -0.317 29.971 30.300 -0.021 0.000 0.901 188 R HN 0.789 nan 8.270 nan 0.000 0.456 189 I N -2.227 118.329 120.570 -0.023 0.000 2.400 189 I HA 0.221 4.332 4.170 -0.097 0.000 0.248 189 I C 0.926 177.030 176.117 -0.021 0.000 1.109 189 I CA 0.410 61.700 61.300 -0.017 0.000 1.425 189 I CB -0.117 37.877 38.000 -0.009 0.000 1.094 189 I HN -0.098 nan 8.210 nan 0.000 0.425 190 A N 0.594 123.395 122.820 -0.033 0.000 2.594 190 A HA 0.663 4.925 4.320 -0.097 0.000 0.291 190 A C -0.819 176.722 177.584 -0.071 0.000 1.105 190 A CA -0.663 51.349 52.037 -0.042 0.000 0.694 190 A CB 1.207 20.189 19.000 -0.031 0.000 1.291 190 A HN 0.186 nan 8.150 nan 0.000 0.410 191 M N 1.090 120.637 119.600 -0.089 0.000 2.269 191 M HA 0.274 4.696 4.480 -0.097 0.000 0.350 191 M C -0.585 175.609 176.300 -0.177 0.000 1.429 191 M CA 0.500 55.716 55.300 -0.140 0.000 1.063 191 M CB 0.462 32.959 32.600 -0.171 0.000 1.841 191 M HN 0.336 nan 8.290 nan 0.000 0.455 192 V N 7.145 126.942 119.914 -0.195 0.000 2.320 192 V HA 0.193 4.254 4.120 -0.097 0.000 0.265 192 V C 1.061 176.975 176.094 -0.300 0.000 1.048 192 V CA -0.386 61.781 62.300 -0.222 0.000 0.865 192 V CB 0.580 32.275 31.823 -0.214 0.000 1.043 192 V HN 0.795 nan 8.190 nan 0.000 0.474 193 R N 3.028 123.318 120.500 -0.350 0.000 2.115 193 R HA 0.294 4.575 4.340 -0.097 0.000 0.226 193 R C 0.641 176.660 176.300 -0.469 0.000 1.100 193 R CA 1.127 56.950 56.100 -0.462 0.000 0.980 193 R CB 0.118 30.084 30.300 -0.556 0.000 0.875 193 R HN 0.842 nan 8.270 nan 0.000 0.445 194 A N -1.702 120.814 122.820 -0.507 0.000 2.605 194 A HA 0.759 5.020 4.320 -0.097 0.000 0.294 194 A C -1.722 175.596 177.584 -0.442 0.000 1.062 194 A CA -0.342 51.303 52.037 -0.652 0.000 0.682 194 A CB 1.338 19.534 19.000 -1.340 0.000 1.278 194 A HN 0.090 nan 8.150 nan 0.000 0.410 195 A N 1.234 123.805 122.820 -0.415 0.000 2.323 195 A HA 0.640 4.901 4.320 -0.097 0.000 0.305 195 A C -1.127 176.336 177.584 -0.202 0.000 1.275 195 A CA -0.354 51.487 52.037 -0.327 0.000 0.804 195 A CB 0.086 18.729 19.000 -0.595 0.000 1.152 195 A HN 0.843 nan 8.150 nan 0.000 0.487 196 L N 3.803 124.971 121.223 -0.091 0.000 2.331 196 L HA 0.376 4.658 4.340 -0.097 0.000 0.278 196 L C -2.125 174.790 176.870 0.076 0.000 1.106 196 L CA -1.588 53.227 54.840 -0.042 0.000 0.824 196 L CB 0.338 42.388 42.059 -0.015 0.000 1.142 196 L HN 0.392 nan 8.230 nan 0.000 0.443 197 P HA -0.041 nan 4.420 nan 0.000 0.261 197 P C 0.290 177.644 177.300 0.090 0.000 1.173 197 P CA 0.227 63.390 63.100 0.106 0.000 0.760 197 P CB 0.641 32.372 31.700 0.053 0.000 0.783 198 A N 4.658 127.526 122.820 0.081 0.000 1.971 198 A HA -0.202 4.059 4.320 -0.097 0.000 0.222 198 A C 2.241 179.855 177.584 0.051 0.000 1.182 198 A CA 2.369 54.435 52.037 0.048 0.000 0.649 198 A CB -1.698 17.300 19.000 -0.003 0.000 0.818 198 A HN 0.640 nan 8.150 nan 0.000 0.458 199 G N -1.481 107.349 108.800 0.050 0.000 2.650 199 G HA2 0.206 4.107 3.960 -0.097 0.000 0.214 199 G HA3 0.206 4.107 3.960 -0.097 0.000 0.214 199 G C 1.530 176.484 174.900 0.091 0.000 1.136 199 G CA 1.019 46.154 45.100 0.057 0.000 0.789 199 G HN 0.840 nan 8.290 nan 0.000 0.536 200 A N 1.501 124.382 122.820 0.103 0.000 1.954 200 A HA -0.057 4.204 4.320 -0.097 0.000 0.222 200 A C 2.712 180.475 177.584 0.299 0.000 1.199 200 A CA 2.521 54.652 52.037 0.157 0.000 0.657 200 A CB -0.836 18.229 19.000 0.108 0.000 0.823 200 A HN 0.937 nan 8.150 nan 0.000 0.463 201 A N -1.708 121.246 122.820 0.224 0.000 2.216 201 A HA 0.138 4.399 4.320 -0.097 0.000 0.214 201 A C 2.093 179.742 177.584 0.108 0.000 1.160 201 A CA 1.596 53.739 52.037 0.177 0.000 0.725 201 A CB -0.401 18.666 19.000 0.112 0.000 0.784 201 A HN 0.420 nan 8.150 nan 0.000 0.472 202 S N -0.635 115.133 115.700 0.113 0.000 2.540 202 S HA 0.318 4.729 4.470 -0.097 0.000 0.218 202 S C 0.582 175.236 174.600 0.090 0.000 0.977 202 S CA -0.424 57.821 58.200 0.075 0.000 0.918 202 S CB -0.233 63.001 63.200 0.057 0.000 0.806 202 S HN 0.482 nan 8.310 nan 0.000 0.496 203 L N 2.196 123.512 121.223 0.155 0.000 2.473 203 L HA 0.085 4.366 4.340 -0.097 0.000 0.268 203 L C 1.325 178.272 176.870 0.129 0.000 1.215 203 L CA -0.504 54.436 54.840 0.167 0.000 0.823 203 L CB 0.287 42.504 42.059 0.263 0.000 1.099 203 L HN 0.245 nan 8.230 nan 0.000 0.483 204 D N 1.176 121.639 120.400 0.105 0.000 1.913 204 D HA 0.016 4.598 4.640 -0.097 0.000 0.280 204 D C 0.897 177.233 176.300 0.060 0.000 1.012 204 D CA 0.775 54.813 54.000 0.064 0.000 0.892 204 D CB -0.015 40.815 40.800 0.049 0.000 1.119 204 D HN 0.520 nan 8.370 nan 0.000 0.434 205 A N -1.226 121.640 122.820 0.075 0.000 1.878 205 A HA 0.487 4.749 4.320 -0.097 0.000 0.201 205 A C 1.979 179.641 177.584 0.130 0.000 1.684 205 A CA 0.576 52.663 52.037 0.083 0.000 1.113 205 A CB -0.448 18.574 19.000 0.037 0.000 1.131 205 A HN 0.361 nan 8.150 nan 0.000 0.472 206 G N 0.172 109.028 108.800 0.095 0.000 2.403 206 G HA2 -0.111 3.791 3.960 -0.097 0.000 0.216 206 G HA3 -0.111 3.791 3.960 -0.097 0.000 0.216 206 G C 0.968 175.925 174.900 0.096 0.000 1.154 206 G CA 1.365 46.516 45.100 0.085 0.000 0.784 206 G HN 0.352 nan 8.290 nan 0.000 0.538 207 D N -0.178 120.285 120.400 0.105 0.000 2.149 207 D HA -0.049 4.532 4.640 -0.097 0.000 0.201 207 D C 1.899 178.270 176.300 0.118 0.000 0.972 207 D CA 0.253 54.310 54.000 0.094 0.000 0.835 207 D CB -0.253 40.599 40.800 0.087 0.000 0.966 207 D HN 0.283 nan 8.370 nan 0.000 0.476 208 F N 1.708 121.679 119.950 0.035 0.000 2.102 208 F HA -0.138 4.333 4.527 -0.093 0.000 0.298 208 F C 2.260 178.092 175.800 0.052 0.000 1.105 208 F CA 1.494 59.520 58.000 0.045 0.000 1.239 208 F CB -0.165 38.860 39.000 0.042 0.000 0.991 208 F HN -0.067 nan 8.300 nan 0.000 0.474 209 A N 0.188 123.142 122.820 0.224 0.000 1.940 209 A HA -0.137 4.124 4.320 -0.097 0.000 0.219 209 A C 2.352 179.956 177.584 0.034 0.000 1.176 209 A CA 1.905 54.019 52.037 0.128 0.000 0.631 209 A CB -1.511 17.564 19.000 0.126 0.000 0.814 209 A HN 0.496 nan 8.150 nan 0.000 0.446 210 A N -0.897 121.938 122.820 0.025 0.000 1.873 210 A HA -0.079 4.183 4.320 -0.097 0.000 0.215 210 A C 2.208 179.773 177.584 -0.033 0.000 1.186 210 A CA 1.864 53.904 52.037 0.006 0.000 0.616 210 A CB -0.550 18.460 19.000 0.016 0.000 0.823 210 A HN 0.505 nan 8.150 nan 0.000 0.442 211 M N 0.584 120.136 119.600 -0.080 0.000 2.082 211 M HA -0.154 4.268 4.480 -0.097 0.000 0.258 211 M C 2.026 178.236 176.300 -0.150 0.000 1.069 211 M CA 2.510 57.730 55.300 -0.135 0.000 1.102 211 M CB -1.005 31.468 32.600 -0.211 0.000 1.336 211 M HN 0.378 nan 8.290 nan 0.000 0.404 212 S N 0.826 116.410 115.700 -0.192 0.000 2.383 212 S HA -0.018 4.393 4.470 -0.097 0.000 0.227 212 S C 2.054 176.716 174.600 0.103 0.000 1.026 212 S CA 1.231 59.398 58.200 -0.056 0.000 0.981 212 S CB -0.515 62.643 63.200 -0.070 0.000 0.818 212 S HN 0.686 nan 8.310 nan 0.000 0.472 213 A N 1.463 124.316 122.820 0.054 0.000 1.930 213 A HA 0.189 4.451 4.320 -0.097 0.000 0.217 213 A C 2.312 179.935 177.584 0.064 0.000 1.175 213 A CA 1.566 53.648 52.037 0.076 0.000 0.627 213 A CB -0.914 18.114 19.000 0.046 0.000 0.815 213 A HN 0.505 nan 8.150 nan 0.000 0.443 214 A N -0.244 122.587 122.820 0.017 0.000 1.929 214 A HA 0.279 4.541 4.320 -0.097 0.000 0.216 214 A C 2.467 180.025 177.584 -0.044 0.000 1.176 214 A CA 1.696 53.727 52.037 -0.011 0.000 0.628 214 A CB -0.898 18.085 19.000 -0.029 0.000 0.816 214 A HN 0.948 nan 8.150 nan 0.000 0.444 215 A N -0.791 121.984 122.820 -0.075 0.000 1.877 215 A HA 0.182 4.443 4.320 -0.097 0.000 0.216 215 A C 0.754 178.146 177.584 -0.320 0.000 1.186 215 A CA 0.742 52.639 52.037 -0.234 0.000 0.620 215 A CB -0.454 18.358 19.000 -0.315 0.000 0.822 215 A HN 0.384 nan 8.150 nan 0.000 0.443 216 F N -0.523 119.423 119.950 -0.008 0.000 2.432 216 F HA 0.413 4.873 4.527 -0.113 0.000 0.329 216 F C 0.190 176.028 175.800 0.062 0.000 1.076 216 F CA -1.145 56.883 58.000 0.046 0.000 1.018 216 F CB 0.833 39.924 39.000 0.151 0.000 1.201 216 F HN 0.056 nan 8.300 nan 0.000 0.489 217 D N 1.613 122.193 120.400 0.300 0.000 2.352 217 D HA 0.066 4.648 4.640 -0.097 0.000 0.245 217 D C 1.271 177.744 176.300 0.287 0.000 1.224 217 D CA -0.125 54.011 54.000 0.227 0.000 0.879 217 D CB 0.647 41.553 40.800 0.176 0.000 1.057 217 D HN 0.573 nan 8.370 nan 0.000 0.491 218 R N 3.854 124.464 120.500 0.182 0.000 2.159 218 R HA -0.196 4.086 4.340 -0.097 0.000 0.237 218 R C 1.212 177.570 176.300 0.096 0.000 1.131 218 R CA 1.214 57.390 56.100 0.126 0.000 0.982 218 R CB -0.076 30.270 30.300 0.076 0.000 0.868 218 R HN 0.309 nan 8.270 nan 0.000 0.453 219 N N -0.073 118.697 118.700 0.116 0.000 2.142 219 N HA -0.176 4.506 4.740 -0.097 0.000 0.186 219 N C 1.159 176.736 175.510 0.112 0.000 1.023 219 N CA 1.351 54.455 53.050 0.089 0.000 0.852 219 N CB -0.383 38.157 38.487 0.089 0.000 0.998 219 N HN 0.407 nan 8.380 nan 0.000 0.424 220 W N 1.520 122.833 121.300 0.022 0.000 2.355 220 W HA -0.118 4.536 4.660 -0.011 0.000 0.309 220 W C 2.111 178.633 176.519 0.004 0.000 1.206 220 W CA 1.794 59.153 57.345 0.022 0.000 1.284 220 W CB -0.693 28.794 29.460 0.047 0.000 1.145 220 W HN -0.085 nan 8.180 nan 0.000 0.502 221 V N 1.430 121.271 119.914 -0.121 0.000 2.913 221 V HA -0.036 4.026 4.120 -0.097 0.000 0.260 221 V C 1.745 177.631 176.094 -0.346 0.000 1.098 221 V CA 2.307 64.334 62.300 -0.454 0.000 1.121 221 V CB -0.920 30.769 31.823 -0.224 0.000 0.714 221 V HN 0.240 nan 8.190 nan 0.000 0.487 222 A N 0.468 123.168 122.820 -0.200 0.000 1.984 222 A HA 0.310 4.572 4.320 -0.097 0.000 0.214 222 A C 2.236 179.723 177.584 -0.163 0.000 1.173 222 A CA 0.955 52.906 52.037 -0.144 0.000 0.673 222 A CB -0.954 18.005 19.000 -0.068 0.000 0.830 222 A HN 0.731 nan 8.150 nan 0.000 0.453 223 G N -0.404 108.282 108.800 -0.189 0.000 2.848 223 G HA2 0.070 3.972 3.960 -0.097 0.000 0.208 223 G HA3 0.070 3.972 3.960 -0.097 0.000 0.208 223 G C 1.275 176.036 174.900 -0.232 0.000 1.152 223 G CA 0.405 45.407 45.100 -0.164 0.000 0.789 223 G HN 0.414 nan 8.290 nan 0.000 0.531 224 L N 0.137 121.147 121.223 -0.355 0.000 2.201 224 L HA 0.048 4.330 4.340 -0.097 0.000 0.212 224 L C 1.522 178.270 176.870 -0.204 0.000 1.105 224 L CA 0.437 55.065 54.840 -0.353 0.000 0.775 224 L CB -0.440 41.324 42.059 -0.491 0.000 0.913 224 L HN 0.269 nan 8.230 nan 0.000 0.440 225 V N 0.000 119.815 119.914 -0.165 0.000 2.409 225 V HA 0.000 4.062 4.120 -0.097 0.000 0.244 225 V CA 0.000 62.234 62.300 -0.110 0.000 1.235 225 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556