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 3g1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTLTLTGTG GAQGVPAWGC ECAACARARR SPQYRRQPCS GVVKFNDAIT DATA SEQUENCE LIDAGLHDLA DRWSPGSFQQ FLLTHYHMDH VQGLFPLRWG VGDPIPVYGP DATA SEQUENCE PDEQGCDDLF KHPGLLDFSH TVEPFVVFDL QGLQVTPLPL NHSKLTFGYL DATA SEQUENCE LETAHSRVAW LSDTAGLPEK TLKFLRNNQP QVMVMDCSHP PRADAPRNHC DATA SEQUENCE DLNTVLALNQ VIRSPRVILT HISHQFDAWL MENALPSGFE VGFDGMEIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.713 174.600 0.189 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 L N 1.880 123.221 121.223 0.196 0.000 2.439 3 L HA 0.851 5.195 4.340 0.008 0.000 0.270 3 L C -1.037 175.901 176.870 0.113 0.000 0.972 3 L CA 0.338 55.295 54.840 0.196 0.000 0.836 3 L CB 2.102 44.254 42.059 0.155 0.000 1.255 3 L HN 0.984 nan 8.230 nan 0.000 0.404 4 T N 5.365 119.974 114.554 0.092 0.000 2.861 4 T HA 0.646 5.000 4.350 0.008 0.000 0.287 4 T C -1.407 173.327 174.700 0.056 0.000 1.003 4 T CA -0.370 61.770 62.100 0.067 0.000 0.977 4 T CB 1.674 70.577 68.868 0.059 0.000 0.996 4 T HN 0.480 nan 8.240 nan 0.000 0.448 5 L N 2.867 124.125 121.223 0.058 0.000 2.341 5 L HA 0.726 5.070 4.340 0.008 0.000 0.278 5 L C -0.559 176.351 176.870 0.066 0.000 1.005 5 L CA 0.014 54.895 54.840 0.068 0.000 0.818 5 L CB 1.813 43.940 42.059 0.113 0.000 1.259 5 L HN 0.656 nan 8.230 nan 0.000 0.418 6 T N 5.968 120.560 114.554 0.064 0.000 2.807 6 T HA 0.515 4.870 4.350 0.008 0.000 0.279 6 T C -0.207 174.551 174.700 0.097 0.000 0.993 6 T CA -0.357 61.774 62.100 0.051 0.000 0.970 6 T CB 1.049 69.946 68.868 0.048 0.000 0.950 6 T HN 0.451 nan 8.240 nan 0.000 0.441 7 L N 3.963 125.226 121.223 0.066 0.000 2.302 7 L HA 0.247 4.591 4.340 0.008 0.000 0.285 7 L C 1.886 178.799 176.870 0.073 0.000 1.090 7 L CA -0.516 54.402 54.840 0.129 0.000 0.866 7 L CB 0.225 42.294 42.059 0.017 0.000 1.244 7 L HN 0.886 nan 8.230 nan 0.000 0.435 8 T N -1.564 113.054 114.554 0.107 0.000 3.014 8 T HA 0.093 4.448 4.350 0.008 0.000 0.263 8 T C 0.845 175.586 174.700 0.068 0.000 1.078 8 T CA 0.442 62.587 62.100 0.075 0.000 1.135 8 T CB 0.260 69.178 68.868 0.082 0.000 0.895 8 T HN 0.561 nan 8.240 nan 0.000 0.480 9 G N 0.293 109.146 108.800 0.088 0.000 2.682 9 G HA2 0.487 4.452 3.960 0.008 0.000 0.300 9 G HA3 0.487 4.452 3.960 0.008 0.000 0.300 9 G C 0.060 175.003 174.900 0.071 0.000 1.391 9 G CA -0.197 44.938 45.100 0.059 0.000 0.990 9 G HN 0.208 nan 8.290 nan 0.000 0.501 10 T N -1.303 113.274 114.554 0.039 0.000 3.209 10 T HA 0.477 4.832 4.350 0.008 0.000 0.295 10 T C 0.904 175.600 174.700 -0.008 0.000 0.977 10 T CA 0.505 62.623 62.100 0.031 0.000 0.922 10 T CB 0.597 69.490 68.868 0.041 0.000 1.152 10 T HN 0.897 nan 8.240 nan 0.000 0.527 11 G N -0.100 108.664 108.800 -0.059 0.000 2.613 11 G HA2 0.706 4.671 3.960 0.008 0.000 0.303 11 G HA3 0.706 4.671 3.960 0.008 0.000 0.303 11 G C 0.105 174.772 174.900 -0.388 0.000 1.312 11 G CA -0.408 44.606 45.100 -0.143 0.000 1.036 11 G HN 0.462 nan 8.290 nan 0.000 0.513 12 G N -1.915 106.601 108.800 -0.473 0.000 2.671 12 G HA2 0.525 4.489 3.960 0.008 0.000 0.275 12 G HA3 0.525 4.489 3.960 0.008 0.000 0.275 12 G C 1.250 176.021 174.900 -0.216 0.000 1.368 12 G CA 0.591 45.305 45.100 -0.644 0.000 1.044 12 G HN 1.026 nan 8.290 nan 0.000 0.543 13 A N -1.180 121.594 122.820 -0.077 0.000 1.940 13 A HA -0.131 4.193 4.320 0.008 0.000 0.219 13 A C 2.196 179.775 177.584 -0.007 0.000 1.176 13 A CA 2.250 54.285 52.037 -0.004 0.000 0.631 13 A CB -0.629 18.407 19.000 0.061 0.000 0.814 13 A HN 0.668 nan 8.150 nan 0.000 0.446 14 Q N -0.984 118.810 119.800 -0.009 0.000 2.172 14 Q HA 0.243 4.587 4.340 0.008 0.000 0.200 14 Q C 1.024 177.008 176.000 -0.025 0.000 0.964 14 Q CA 0.868 56.666 55.803 -0.007 0.000 0.855 14 Q CB -0.333 28.401 28.738 -0.007 0.000 0.918 14 Q HN 0.953 nan 8.270 nan 0.000 0.444 15 G N -0.467 108.309 108.800 -0.040 0.000 2.855 15 G HA2 -0.221 3.744 3.960 0.008 0.000 0.352 15 G HA3 -0.221 3.744 3.960 0.008 0.000 0.352 15 G C -0.948 173.947 174.900 -0.008 0.000 1.415 15 G CA -0.326 44.760 45.100 -0.023 0.000 0.871 15 G HN 0.345 nan 8.290 nan 0.000 0.543 16 V N 2.465 122.396 119.914 0.029 0.000 2.525 16 V HA 0.596 4.720 4.120 0.008 0.000 0.299 16 V C -1.804 174.333 176.094 0.072 0.000 1.034 16 V CA -0.886 61.450 62.300 0.060 0.000 0.863 16 V CB 2.224 34.109 31.823 0.103 0.000 0.999 16 V HN 0.843 nan 8.190 nan 0.000 0.423 17 P HA 0.300 nan 4.420 nan 0.000 0.275 17 P C -0.366 176.947 177.300 0.021 0.000 1.228 17 P CA -0.067 63.067 63.100 0.057 0.000 0.786 17 P CB 1.231 32.976 31.700 0.075 0.000 0.927 18 A N 3.495 126.263 122.820 -0.088 0.000 2.462 18 A HA 0.088 4.412 4.320 0.008 0.000 0.243 18 A C -0.254 177.365 177.584 0.057 0.000 1.076 18 A CA -0.442 51.520 52.037 -0.125 0.000 0.773 18 A CB -0.366 18.346 19.000 -0.480 0.000 1.010 18 A HN 0.628 nan 8.150 nan 0.000 0.493 19 W N 2.438 123.692 121.300 -0.078 0.000 2.417 19 W HA 0.381 5.045 4.660 0.007 0.000 0.332 19 W C 1.201 177.703 176.519 -0.028 0.000 1.413 19 W CA 1.170 58.492 57.345 -0.039 0.000 1.299 19 W CB -0.112 29.331 29.460 -0.027 0.000 1.304 19 W HN 1.655 nan 8.180 nan 0.000 0.565 20 G N 3.151 111.776 108.800 -0.291 0.000 2.212 20 G HA2 -0.352 3.613 3.960 0.008 0.000 0.266 20 G HA3 -0.352 3.613 3.960 0.008 0.000 0.266 20 G C 0.388 175.200 174.900 -0.147 0.000 0.978 20 G CA -0.026 44.860 45.100 -0.356 0.000 0.632 20 G HN 0.929 nan 8.290 nan 0.000 0.537 21 C N 1.359 120.623 119.300 -0.060 0.000 2.593 21 C HA 0.633 5.097 4.460 0.008 0.000 0.409 21 C C 1.108 176.112 174.990 0.024 0.000 1.304 21 C CA -0.099 58.924 59.018 0.008 0.000 2.007 21 C CB 0.483 28.257 27.740 0.057 0.000 2.614 21 C HN 0.418 nan 8.230 nan 0.000 0.585 22 E N 3.513 123.731 120.200 0.030 0.000 2.789 22 E HA 0.117 4.472 4.350 0.008 0.000 0.208 22 E C 0.754 177.375 176.600 0.035 0.000 0.988 22 E CA -0.107 56.306 56.400 0.023 0.000 1.092 22 E CB -0.079 29.621 29.700 -0.001 0.000 1.066 22 E HN 0.882 nan 8.360 nan 0.000 0.465 23 C N -1.194 118.148 119.300 0.070 0.000 2.705 23 C HA 0.505 4.970 4.460 0.008 0.000 0.348 23 C C 2.290 177.302 174.990 0.036 0.000 1.386 23 C CA 0.151 59.203 59.018 0.057 0.000 2.361 23 C CB 0.656 28.443 27.740 0.078 0.000 2.486 23 C HN 0.420 nan 8.230 nan 0.000 0.728 24 A N 1.388 124.215 122.820 0.012 0.000 1.940 24 A HA 0.129 4.453 4.320 0.008 0.000 0.219 24 A C 2.383 179.950 177.584 -0.028 0.000 1.176 24 A CA 2.551 54.578 52.037 -0.016 0.000 0.631 24 A CB -1.293 17.689 19.000 -0.029 0.000 0.814 24 A HN 1.621 nan 8.150 nan 0.000 0.446 25 A N -1.260 121.564 122.820 0.007 0.000 1.897 25 A HA -0.097 4.228 4.320 0.008 0.000 0.215 25 A C 2.294 179.897 177.584 0.032 0.000 1.181 25 A CA 1.562 53.604 52.037 0.009 0.000 0.620 25 A CB -1.095 17.947 19.000 0.071 0.000 0.821 25 A HN 0.584 nan 8.150 nan 0.000 0.443 26 C N -1.090 118.259 119.300 0.082 0.000 2.466 26 C HA 0.174 4.639 4.460 0.008 0.000 0.278 26 C C 3.309 178.325 174.990 0.042 0.000 1.288 26 C CA 0.595 59.661 59.018 0.082 0.000 1.722 26 C CB -1.170 26.636 27.740 0.111 0.000 2.017 26 C HN 0.692 nan 8.230 nan 0.000 0.488 27 A N 0.685 123.519 122.820 0.023 0.000 1.933 27 A HA -0.223 4.101 4.320 0.008 0.000 0.218 27 A C 2.253 179.827 177.584 -0.017 0.000 1.175 27 A CA 1.833 53.873 52.037 0.004 0.000 0.628 27 A CB -0.637 18.360 19.000 -0.005 0.000 0.814 27 A HN 0.660 nan 8.150 nan 0.000 0.444 28 R N -0.291 120.173 120.500 -0.060 0.000 2.081 28 R HA -0.092 4.252 4.340 0.008 0.000 0.235 28 R C 2.181 178.449 176.300 -0.054 0.000 1.131 28 R CA 1.488 57.510 56.100 -0.131 0.000 0.960 28 R CB -0.411 29.698 30.300 -0.318 0.000 0.856 28 R HN 0.410 nan 8.270 nan 0.000 0.436 29 A N 0.633 123.458 122.820 0.009 0.000 2.067 29 A HA -0.083 4.242 4.320 0.008 0.000 0.219 29 A C 2.081 179.723 177.584 0.097 0.000 1.158 29 A CA 0.962 53.066 52.037 0.112 0.000 0.661 29 A CB -0.324 18.750 19.000 0.124 0.000 0.801 29 A HN 0.331 nan 8.150 nan 0.000 0.452 30 R N -0.829 119.709 120.500 0.063 0.000 2.093 30 R HA 0.022 4.366 4.340 0.008 0.000 0.224 30 R C 2.350 178.681 176.300 0.052 0.000 1.101 30 R CA 1.073 57.208 56.100 0.058 0.000 0.979 30 R CB -0.154 30.174 30.300 0.045 0.000 0.877 30 R HN 0.479 nan 8.270 nan 0.000 0.441 31 R N -0.504 120.021 120.500 0.043 0.000 2.090 31 R HA 0.065 4.410 4.340 0.008 0.000 0.228 31 R C 0.274 176.614 176.300 0.067 0.000 1.110 31 R CA 0.774 56.899 56.100 0.041 0.000 0.973 31 R CB 0.207 30.518 30.300 0.020 0.000 0.869 31 R HN -0.086 nan 8.270 nan 0.000 0.440 32 S N 0.828 116.595 115.700 0.112 0.000 2.745 32 S HA 0.206 4.680 4.470 0.008 0.000 0.283 32 S C -2.062 172.648 174.600 0.184 0.000 1.170 32 S CA -1.176 57.123 58.200 0.166 0.000 1.119 32 S CB 2.034 65.409 63.200 0.292 0.000 1.035 32 S HN 0.037 nan 8.310 nan 0.000 0.483 33 P HA -0.125 nan 4.420 nan 0.000 0.225 33 P C 0.720 178.057 177.300 0.062 0.000 1.148 33 P CA 0.901 64.052 63.100 0.085 0.000 0.779 33 P CB 0.250 31.983 31.700 0.055 0.000 0.780 34 Q N -1.402 118.400 119.800 0.003 0.000 2.439 34 Q HA -0.116 4.229 4.340 0.008 0.000 0.211 34 Q C 1.186 177.062 176.000 -0.207 0.000 0.978 34 Q CA 1.198 56.923 55.803 -0.129 0.000 0.897 34 Q CB -0.864 27.718 28.738 -0.260 0.000 0.956 34 Q HN 0.443 nan 8.270 nan 0.000 0.483 35 Y N -0.426 119.884 120.300 0.016 0.000 2.457 35 Y HA 0.185 4.739 4.550 0.007 0.000 0.263 35 Y C 0.321 176.249 175.900 0.046 0.000 1.164 35 Y CA -0.377 57.738 58.100 0.026 0.000 1.274 35 Y CB 0.361 38.829 38.460 0.015 0.000 1.097 35 Y HN -0.107 nan 8.280 nan 0.000 0.523 36 R N 1.303 121.899 120.500 0.160 0.000 2.643 36 R HA 0.271 4.616 4.340 0.008 0.000 0.270 36 R C -0.192 176.170 176.300 0.103 0.000 1.061 36 R CA 0.105 56.277 56.100 0.119 0.000 1.107 36 R CB 0.409 30.764 30.300 0.091 0.000 0.999 36 R HN 0.088 nan 8.270 nan 0.000 0.460 37 R N 2.290 122.840 120.500 0.083 0.000 2.435 37 R HA 0.174 4.519 4.340 0.008 0.000 0.308 37 R C -0.468 175.849 176.300 0.029 0.000 0.975 37 R CA -0.596 55.539 56.100 0.060 0.000 0.867 37 R CB 1.985 32.317 30.300 0.054 0.000 1.171 37 R HN 0.542 nan 8.270 nan 0.000 0.470 38 Q N 2.497 122.310 119.800 0.022 0.000 2.199 38 Q HA 0.349 4.694 4.340 0.008 0.000 0.232 38 Q C -2.260 173.714 176.000 -0.043 0.000 0.969 38 Q CA -2.121 53.679 55.803 -0.004 0.000 0.925 38 Q CB 0.756 29.498 28.738 0.006 0.000 1.198 38 Q HN 0.206 nan 8.270 nan 0.000 0.494 39 P HA -0.058 nan 4.420 nan 0.000 0.268 39 P C -0.553 176.686 177.300 -0.102 0.000 1.204 39 P CA -0.123 62.893 63.100 -0.140 0.000 0.768 39 P CB 0.308 31.890 31.700 -0.196 0.000 0.842 40 C N 4.804 124.053 119.300 -0.085 0.000 2.255 40 C HA 0.249 4.713 4.460 0.008 0.000 0.401 40 C C 0.486 175.590 174.990 0.191 0.000 1.529 40 C CA 0.998 60.075 59.018 0.099 0.000 1.418 40 C CB -2.666 25.230 27.740 0.260 0.000 2.522 40 C HN 0.702 nan 8.230 nan 0.000 0.616 41 S N 4.290 120.170 115.700 0.300 0.000 2.587 41 S HA 0.886 5.361 4.470 0.008 0.000 0.269 41 S C -0.653 174.095 174.600 0.247 0.000 1.154 41 S CA -0.142 58.200 58.200 0.237 0.000 0.824 41 S CB 1.231 64.472 63.200 0.069 0.000 1.118 41 S HN 1.502 nan 8.310 nan 0.000 0.462 42 G N -0.475 108.285 108.800 -0.067 0.000 2.682 42 G HA2 0.682 4.647 3.960 0.008 0.000 0.290 42 G HA3 0.682 4.647 3.960 0.008 0.000 0.290 42 G C -1.974 172.799 174.900 -0.211 0.000 1.425 42 G CA -0.782 44.241 45.100 -0.127 0.000 0.807 42 G HN 1.217 nan 8.290 nan 0.000 0.482 43 V N 0.085 119.924 119.914 -0.126 0.000 2.577 43 V HA 0.551 4.675 4.120 0.008 0.000 0.303 43 V C -0.479 175.556 176.094 -0.099 0.000 1.042 43 V CA -0.662 61.562 62.300 -0.127 0.000 0.872 43 V CB 1.657 33.492 31.823 0.021 0.000 0.998 43 V HN 0.633 nan 8.190 nan 0.000 0.423 44 V N 4.408 124.235 119.914 -0.145 0.000 2.417 44 V HA 0.537 4.661 4.120 0.008 0.000 0.291 44 V C -0.132 175.938 176.094 -0.040 0.000 1.024 44 V CA -0.792 61.456 62.300 -0.086 0.000 0.861 44 V CB 1.703 33.446 31.823 -0.135 0.000 0.985 44 V HN 0.850 nan 8.190 nan 0.000 0.436 45 K N 4.319 124.734 120.400 0.026 0.000 2.450 45 K HA 0.528 4.853 4.320 0.008 0.000 0.257 45 K C -1.816 174.864 176.600 0.134 0.000 0.953 45 K CA -0.562 55.760 56.287 0.059 0.000 0.844 45 K CB 1.187 33.724 32.500 0.061 0.000 1.103 45 K HN 0.517 nan 8.250 nan 0.000 0.429 46 F N 7.008 126.925 119.950 -0.054 0.000 2.382 46 F HA 0.361 4.892 4.527 0.007 0.000 0.361 46 F C 0.217 175.991 175.800 -0.043 0.000 1.109 46 F CA -0.438 57.529 58.000 -0.056 0.000 1.031 46 F CB 0.059 39.009 39.000 -0.083 0.000 1.234 46 F HN 0.839 nan 8.300 nan 0.000 0.445 47 N N 3.042 121.509 118.700 -0.389 0.000 1.293 47 N HA -0.321 4.424 4.740 0.008 0.000 0.140 47 N C 0.371 175.787 175.510 -0.157 0.000 0.753 47 N CA 1.717 54.563 53.050 -0.340 0.000 0.979 47 N CB -0.722 37.447 38.487 -0.531 0.000 1.228 47 N HN 0.594 nan 8.380 nan 0.000 0.509 48 D N 1.649 121.966 120.400 -0.138 0.000 2.350 48 D HA 0.327 4.972 4.640 0.008 0.000 0.213 48 D C 0.285 176.565 176.300 -0.032 0.000 1.031 48 D CA 0.518 54.480 54.000 -0.062 0.000 0.861 48 D CB -0.048 40.719 40.800 -0.055 0.000 0.926 48 D HN 0.568 nan 8.370 nan 0.000 0.520 49 A N 0.800 123.598 122.820 -0.037 0.000 2.301 49 A HA 0.572 4.897 4.320 0.008 0.000 0.298 49 A C -0.059 177.522 177.584 -0.004 0.000 1.185 49 A CA -0.331 51.698 52.037 -0.014 0.000 0.830 49 A CB 0.456 19.459 19.000 0.004 0.000 1.112 49 A HN 0.068 nan 8.150 nan 0.000 0.508 50 I N 1.983 122.532 120.570 -0.034 0.000 2.406 50 I HA 0.350 4.525 4.170 0.008 0.000 0.290 50 I C -0.245 175.773 176.117 -0.164 0.000 0.999 50 I CA -0.183 61.067 61.300 -0.083 0.000 1.124 50 I CB 2.386 40.339 38.000 -0.078 0.000 1.289 50 I HN 0.542 nan 8.210 nan 0.000 0.441 51 T N 6.777 121.197 114.554 -0.222 0.000 2.792 51 T HA 0.492 4.846 4.350 0.008 0.000 0.280 51 T C -0.495 173.956 174.700 -0.415 0.000 0.990 51 T CA -0.492 61.434 62.100 -0.289 0.000 0.960 51 T CB 1.355 70.070 68.868 -0.255 0.000 0.939 51 T HN 0.079 nan 8.240 nan 0.000 0.439 52 L N 3.961 124.838 121.223 -0.577 0.000 2.257 52 L HA 0.472 4.817 4.340 0.008 0.000 0.290 52 L C -0.001 176.683 176.870 -0.311 0.000 1.044 52 L CA -0.267 54.219 54.840 -0.589 0.000 0.810 52 L CB 0.474 41.907 42.059 -1.042 0.000 1.193 52 L HN 0.625 nan 8.230 nan 0.000 0.425 53 I N 4.599 124.966 120.570 -0.337 0.000 2.322 53 I HA 0.197 4.371 4.170 0.008 0.000 0.292 53 I C -0.255 175.758 176.117 -0.172 0.000 1.060 53 I CA -0.362 60.720 61.300 -0.363 0.000 1.309 53 I CB 0.332 37.826 38.000 -0.843 0.000 1.415 53 I HN 0.606 nan 8.210 nan 0.000 0.492 54 D N 4.830 125.224 120.400 -0.010 0.000 10.448 54 D HA -0.207 4.438 4.640 0.008 0.000 0.360 54 D C -0.253 176.075 176.300 0.047 0.000 3.024 54 D CA 1.045 55.083 54.000 0.063 0.000 2.424 54 D CB -0.091 40.827 40.800 0.196 0.000 1.149 54 D HN 0.765 nan 8.370 nan 0.000 1.024 55 A N 0.065 122.874 122.820 -0.017 0.000 3.165 55 A HA 0.604 4.929 4.320 0.008 0.000 0.212 55 A C 1.074 178.615 177.584 -0.072 0.000 0.935 55 A CA 0.665 52.676 52.037 -0.043 0.000 1.100 55 A CB 0.232 19.093 19.000 -0.231 0.000 1.260 55 A HN 0.623 nan 8.150 nan 0.000 0.532 56 G N -0.118 108.621 108.800 -0.101 0.000 2.623 56 G HA2 0.248 4.213 3.960 0.008 0.000 0.214 56 G HA3 0.248 4.213 3.960 0.008 0.000 0.214 56 G C 0.684 175.424 174.900 -0.267 0.000 1.138 56 G CA 0.184 45.176 45.100 -0.180 0.000 0.794 56 G HN 0.475 nan 8.290 nan 0.000 0.535 57 L N 0.659 121.784 121.223 -0.164 0.000 2.461 57 L HA 0.175 4.520 4.340 0.008 0.000 0.272 57 L C 1.232 178.008 176.870 -0.156 0.000 1.197 57 L CA -0.571 54.172 54.840 -0.162 0.000 0.836 57 L CB 0.612 42.663 42.059 -0.013 0.000 1.105 57 L HN 0.160 nan 8.230 nan 0.000 0.477 58 H N 1.288 120.387 119.070 0.048 0.000 2.548 58 H HA -0.008 4.549 4.556 0.002 0.000 0.265 58 H C 0.233 175.600 175.328 0.066 0.000 0.969 58 H CA 0.478 56.557 56.048 0.052 0.000 1.155 58 H CB 0.282 30.060 29.762 0.027 0.000 1.394 58 H HN 0.646 nan 8.280 nan 0.000 0.570 59 D N -0.104 120.390 120.400 0.157 0.000 2.696 59 D HA 0.031 4.676 4.640 0.008 0.000 0.269 59 D C 1.361 177.741 176.300 0.133 0.000 1.319 59 D CA -0.226 53.851 54.000 0.128 0.000 0.826 59 D CB -0.623 40.233 40.800 0.093 0.000 1.086 59 D HN 0.164 nan 8.370 nan 0.000 0.481 60 L N 0.372 121.701 121.223 0.176 0.000 2.187 60 L HA -0.088 4.257 4.340 0.008 0.000 0.213 60 L C 2.440 179.480 176.870 0.284 0.000 1.100 60 L CA 1.456 56.461 54.840 0.275 0.000 0.765 60 L CB -0.291 41.935 42.059 0.278 0.000 0.904 60 L HN 0.197 nan 8.230 nan 0.000 0.437 61 A N -0.710 122.235 122.820 0.209 0.000 2.121 61 A HA -0.159 4.166 4.320 0.008 0.000 0.218 61 A C 1.757 179.423 177.584 0.138 0.000 1.154 61 A CA 1.464 53.615 52.037 0.191 0.000 0.679 61 A CB -0.248 18.847 19.000 0.158 0.000 0.795 61 A HN 0.375 nan 8.150 nan 0.000 0.458 62 D N -0.865 119.591 120.400 0.094 0.000 2.338 62 D HA 0.026 4.671 4.640 0.008 0.000 0.208 62 D C 2.004 178.276 176.300 -0.046 0.000 0.997 62 D CA 0.475 54.494 54.000 0.031 0.000 0.880 62 D CB -0.128 40.685 40.800 0.022 0.000 0.980 62 D HN 0.419 nan 8.370 nan 0.000 0.509 63 R N -0.686 119.758 120.500 -0.092 0.000 2.161 63 R HA 0.048 4.393 4.340 0.008 0.000 0.213 63 R C 0.129 176.016 176.300 -0.688 0.000 1.055 63 R CA 0.661 56.509 56.100 -0.420 0.000 0.996 63 R CB 0.321 30.336 30.300 -0.475 0.000 0.901 63 R HN 0.101 nan 8.270 nan 0.000 0.456 64 W N -0.357 120.977 121.300 0.058 0.000 3.033 64 W HA 0.328 5.000 4.660 0.020 0.000 0.336 64 W C -0.444 176.156 176.519 0.135 0.000 1.173 64 W CA -0.874 56.541 57.345 0.117 0.000 1.185 64 W CB 1.335 30.901 29.460 0.175 0.000 1.425 64 W HN -0.211 nan 8.180 nan 0.000 0.536 65 S N 0.712 116.631 115.700 0.365 0.000 2.681 65 S HA 0.722 5.197 4.470 0.008 0.000 0.299 65 S C -2.774 171.932 174.600 0.177 0.000 1.113 65 S CA -1.807 56.526 58.200 0.222 0.000 1.013 65 S CB 1.558 64.834 63.200 0.128 0.000 1.076 65 S HN 0.132 nan 8.310 nan 0.000 0.534 66 P HA 0.320 nan 4.420 nan 0.000 0.267 66 P C 0.976 178.214 177.300 -0.104 0.000 1.209 66 P CA 1.108 64.187 63.100 -0.036 0.000 0.763 66 P CB 0.256 31.951 31.700 -0.009 0.000 0.816 67 G N 2.619 111.257 108.800 -0.271 0.000 2.195 67 G HA2 -0.295 3.670 3.960 0.008 0.000 0.246 67 G HA3 -0.295 3.670 3.960 0.008 0.000 0.246 67 G C 1.089 175.883 174.900 -0.177 0.000 0.984 67 G CA 0.441 45.402 45.100 -0.232 0.000 0.633 67 G HN 0.595 nan 8.290 nan 0.000 0.525 68 S N -0.407 115.242 115.700 -0.085 0.000 2.562 68 S HA 0.554 5.029 4.470 0.008 0.000 0.221 68 S C 0.690 175.395 174.600 0.176 0.000 0.975 68 S CA 0.751 59.029 58.200 0.131 0.000 0.918 68 S CB -0.354 63.055 63.200 0.348 0.000 0.772 68 S HN 1.553 nan 8.310 nan 0.000 0.531 69 F N -1.336 118.529 119.950 -0.142 0.000 2.650 69 F HA 0.854 5.386 4.527 0.008 0.000 0.320 69 F C 0.746 176.376 175.800 -0.284 0.000 1.091 69 F CA -1.456 56.346 58.000 -0.331 0.000 0.962 69 F CB 1.055 39.592 39.000 -0.771 0.000 1.363 69 F HN -0.363 nan 8.300 nan 0.000 0.482 70 Q N -0.004 119.705 119.800 -0.152 0.000 2.259 70 Q HA 0.205 4.550 4.340 0.008 0.000 0.201 70 Q C -0.393 175.511 176.000 -0.160 0.000 0.938 70 Q CA 1.059 56.755 55.803 -0.179 0.000 0.872 70 Q CB 0.219 28.896 28.738 -0.101 0.000 0.971 70 Q HN 0.698 nan 8.270 nan 0.000 0.494 71 Q N -1.511 118.249 119.800 -0.066 0.000 2.633 71 Q HA 0.289 4.634 4.340 0.008 0.000 0.289 71 Q C -1.325 174.623 176.000 -0.085 0.000 0.940 71 Q CA -0.614 55.181 55.803 -0.014 0.000 0.785 71 Q CB 0.206 29.016 28.738 0.121 0.000 1.467 71 Q HN 0.022 nan 8.270 nan 0.000 0.401 72 F N 0.687 120.675 119.950 0.062 0.000 2.379 72 F HA 0.578 5.108 4.527 0.004 0.000 0.332 72 F C 0.047 175.841 175.800 -0.011 0.000 1.096 72 F CA -0.792 57.182 58.000 -0.044 0.000 1.105 72 F CB 1.273 40.234 39.000 -0.065 0.000 1.189 72 F HN 0.444 nan 8.300 nan 0.000 0.515 73 L N 4.623 125.906 121.223 0.099 0.000 2.372 73 L HA 0.540 4.884 4.340 0.008 0.000 0.273 73 L C -1.452 175.425 176.870 0.013 0.000 0.989 73 L CA -0.349 54.482 54.840 -0.015 0.000 0.841 73 L CB 0.939 42.833 42.059 -0.275 0.000 1.225 73 L HN 0.438 nan 8.230 nan 0.000 0.414 74 L N 4.008 125.284 121.223 0.089 0.000 2.322 74 L HA 0.499 4.843 4.340 0.008 0.000 0.279 74 L C 1.343 178.354 176.870 0.236 0.000 1.036 74 L CA -0.268 54.612 54.840 0.067 0.000 0.807 74 L CB 1.855 43.827 42.059 -0.145 0.000 1.226 74 L HN 0.774 nan 8.230 nan 0.000 0.433 75 T N -2.727 111.983 114.554 0.259 0.000 2.937 75 T HA 0.035 4.389 4.350 0.008 0.000 0.260 75 T C 0.471 175.274 174.700 0.171 0.000 1.051 75 T CA 0.685 62.971 62.100 0.310 0.000 1.141 75 T CB -0.054 69.032 68.868 0.364 0.000 0.879 75 T HN 0.783 nan 8.240 nan 0.000 0.459 76 H N -1.795 117.168 119.070 -0.178 0.000 2.904 76 H HA 0.220 4.781 4.556 0.008 0.000 0.290 76 H C -1.507 173.657 175.328 -0.273 0.000 1.437 76 H CA -1.283 54.640 56.048 -0.208 0.000 1.147 76 H CB -0.101 29.550 29.762 -0.184 0.000 1.824 76 H HN 0.038 nan 8.280 nan 0.000 0.505 77 Y N -0.270 119.927 120.300 -0.171 0.000 2.607 77 Y HA 0.211 4.766 4.550 0.008 0.000 0.266 77 Y C 0.736 176.555 175.900 -0.135 0.000 1.178 77 Y CA -0.289 57.706 58.100 -0.176 0.000 1.226 77 Y CB -0.176 38.172 38.460 -0.186 0.000 1.144 77 Y HN 0.525 nan 8.280 nan 0.000 0.528 78 H N -0.111 118.882 119.070 -0.129 0.000 2.972 78 H HA -0.107 4.454 4.556 0.007 0.000 0.343 78 H C 1.571 176.928 175.328 0.048 0.000 1.054 78 H CA -0.175 55.876 56.048 0.006 0.000 1.412 78 H CB 0.923 30.744 29.762 0.100 0.000 1.385 78 H HN 0.213 nan 8.280 nan 0.000 0.600 79 M N 2.461 122.204 119.600 0.238 0.000 2.106 79 M HA -0.212 4.273 4.480 0.008 0.000 0.259 79 M C 1.614 177.997 176.300 0.138 0.000 1.068 79 M CA 1.929 57.328 55.300 0.166 0.000 1.100 79 M CB -0.210 32.455 32.600 0.109 0.000 1.351 79 M HN 0.781 nan 8.290 nan 0.000 0.404 80 D N -2.278 118.213 120.400 0.152 0.000 2.371 80 D HA -0.187 4.458 4.640 0.008 0.000 0.221 80 D C 1.306 177.551 176.300 -0.092 0.000 0.986 80 D CA 1.189 55.218 54.000 0.049 0.000 0.899 80 D CB -0.967 39.866 40.800 0.055 0.000 0.902 80 D HN 0.591 nan 8.370 nan 0.000 0.530 81 H N -0.422 118.641 119.070 -0.012 0.000 2.705 81 H HA 0.177 4.739 4.556 0.011 0.000 0.269 81 H C 1.442 176.709 175.328 -0.101 0.000 0.998 81 H CA 0.749 56.758 56.048 -0.065 0.000 1.193 81 H CB 1.524 31.171 29.762 -0.192 0.000 1.485 81 H HN 0.196 nan 8.280 nan 0.000 0.521 82 V N -1.369 118.563 119.914 0.029 0.000 3.382 82 V HA 0.011 4.136 4.120 0.008 0.000 0.296 82 V C 1.930 178.089 176.094 0.108 0.000 1.529 82 V CA 0.042 62.337 62.300 -0.009 0.000 1.048 82 V CB 0.634 32.444 31.823 -0.021 0.000 0.878 82 V HN 0.204 nan 8.190 nan 0.000 0.442 83 Q N 2.131 122.034 119.800 0.172 0.000 2.226 83 Q HA -0.041 4.303 4.340 0.008 0.000 0.204 83 Q C 1.928 178.112 176.000 0.307 0.000 0.975 83 Q CA 2.145 58.138 55.803 0.315 0.000 0.866 83 Q CB -0.729 28.110 28.738 0.168 0.000 0.915 83 Q HN 0.607 nan 8.270 nan 0.000 0.440 84 G N 1.335 110.199 108.800 0.106 0.000 2.598 84 G HA2 -0.047 3.917 3.960 0.008 0.000 0.215 84 G HA3 -0.047 3.917 3.960 0.008 0.000 0.215 84 G C 1.356 176.285 174.900 0.048 0.000 1.131 84 G CA 0.152 45.302 45.100 0.084 0.000 0.785 84 G HN 0.255 nan 8.290 nan 0.000 0.539 85 L N -0.830 120.354 121.223 -0.065 0.000 2.240 85 L HA 0.115 4.459 4.340 0.008 0.000 0.211 85 L C 2.419 179.174 176.870 -0.192 0.000 1.106 85 L CA 0.295 54.995 54.840 -0.233 0.000 0.793 85 L CB -0.368 41.447 42.059 -0.406 0.000 0.927 85 L HN 0.128 nan 8.230 nan 0.000 0.446 86 F N 0.707 120.644 119.950 -0.022 0.000 2.126 86 F HA -0.125 4.405 4.527 0.005 0.000 0.299 86 F C -0.170 175.634 175.800 0.006 0.000 1.096 86 F CA 1.234 59.227 58.000 -0.013 0.000 1.255 86 F CB -1.920 37.101 39.000 0.035 0.000 0.997 86 F HN 0.136 nan 8.300 nan 0.000 0.479 87 P HA -0.056 nan 4.420 nan 0.000 0.237 87 P C 1.226 178.603 177.300 0.129 0.000 1.178 87 P CA 1.214 64.419 63.100 0.175 0.000 0.766 87 P CB -0.028 31.776 31.700 0.173 0.000 0.876 88 L N -0.932 120.329 121.223 0.063 0.000 2.425 88 L HA 0.153 4.497 4.340 0.008 0.000 0.215 88 L C 2.535 179.378 176.870 -0.046 0.000 1.065 88 L CA 0.251 55.126 54.840 0.059 0.000 0.842 88 L CB -0.473 41.648 42.059 0.104 0.000 1.033 88 L HN -0.048 nan 8.230 nan 0.000 0.474 89 R N 0.196 120.548 120.500 -0.246 0.000 2.152 89 R HA -0.164 4.181 4.340 0.008 0.000 0.232 89 R C 1.088 177.117 176.300 -0.451 0.000 1.117 89 R CA 1.450 57.267 56.100 -0.472 0.000 0.981 89 R CB -0.646 29.179 30.300 -0.792 0.000 0.870 89 R HN 0.376 nan 8.270 nan 0.000 0.451 90 W N 2.090 123.435 121.300 0.075 0.000 3.400 90 W HA 0.359 5.022 4.660 0.005 0.000 0.347 90 W C 0.827 177.380 176.519 0.056 0.000 1.218 90 W CA -0.666 56.716 57.345 0.062 0.000 1.837 90 W CB 0.258 29.754 29.460 0.059 0.000 1.067 90 W HN 0.181 nan 8.180 nan 0.000 0.701 91 G N 0.482 109.400 108.800 0.197 0.000 2.611 91 G HA2 0.335 4.300 3.960 0.008 0.000 0.273 91 G HA3 0.335 4.300 3.960 0.008 0.000 0.273 91 G C -0.680 174.297 174.900 0.127 0.000 1.305 91 G CA -0.380 44.810 45.100 0.150 0.000 1.010 91 G HN -0.157 nan 8.290 nan 0.000 0.509 92 V N 0.487 120.457 119.914 0.093 0.000 2.357 92 V HA 0.803 4.927 4.120 0.008 0.000 0.284 92 V C 0.704 176.823 176.094 0.042 0.000 1.018 92 V CA 0.669 63.010 62.300 0.068 0.000 0.841 92 V CB 0.409 32.268 31.823 0.061 0.000 0.991 92 V HN 1.455 nan 8.190 nan 0.000 0.437 93 G N 3.608 112.424 108.800 0.027 0.000 2.324 93 G HA2 0.249 4.213 3.960 0.008 0.000 0.293 93 G HA3 0.249 4.213 3.960 0.008 0.000 0.293 93 G C -1.817 173.075 174.900 -0.014 0.000 1.297 93 G CA -0.871 44.228 45.100 -0.002 0.000 0.853 93 G HN 0.448 nan 8.290 nan 0.000 0.535 94 D N 0.844 121.221 120.400 -0.040 0.000 2.357 94 D HA 0.450 5.095 4.640 0.008 0.000 0.242 94 D C -1.906 174.356 176.300 -0.063 0.000 1.153 94 D CA -0.395 53.577 54.000 -0.046 0.000 0.918 94 D CB 0.678 41.442 40.800 -0.059 0.000 1.181 94 D HN 0.093 nan 8.370 nan 0.000 0.435 95 P HA 0.126 nan 4.420 nan 0.000 0.267 95 P C -0.391 176.846 177.300 -0.106 0.000 1.200 95 P CA 0.224 63.284 63.100 -0.066 0.000 0.772 95 P CB 0.484 32.158 31.700 -0.043 0.000 0.855 96 I N 4.679 125.176 120.570 -0.121 0.000 2.355 96 I HA 0.271 4.446 4.170 0.008 0.000 0.288 96 I C -2.249 173.784 176.117 -0.141 0.000 0.999 96 I CA -2.749 58.464 61.300 -0.145 0.000 1.163 96 I CB 1.825 39.771 38.000 -0.090 0.000 1.316 96 I HN 0.106 nan 8.210 nan 0.000 0.454 97 P HA 0.079 nan 4.420 nan 0.000 0.268 97 P C -0.768 176.407 177.300 -0.208 0.000 1.204 97 P CA -0.078 62.792 63.100 -0.384 0.000 0.768 97 P CB 0.739 32.027 31.700 -0.686 0.000 0.842 98 V N 5.198 124.965 119.914 -0.245 0.000 2.349 98 V HA 0.267 4.391 4.120 0.008 0.000 0.284 98 V C -0.489 175.565 176.094 -0.067 0.000 1.014 98 V CA -0.543 61.710 62.300 -0.079 0.000 0.826 98 V CB 0.042 31.705 31.823 -0.266 0.000 1.009 98 V HN 0.416 nan 8.190 nan 0.000 0.431 99 Y N 2.859 123.174 120.300 0.024 0.000 2.299 99 Y HA 0.774 5.328 4.550 0.007 0.000 0.326 99 Y C 0.974 176.920 175.900 0.076 0.000 1.164 99 Y CA 0.533 58.640 58.100 0.012 0.000 1.234 99 Y CB 1.961 40.371 38.460 -0.083 0.000 1.219 99 Y HN 0.797 nan 8.280 nan 0.000 0.497 100 G N 2.390 111.339 108.800 0.249 0.000 2.342 100 G HA2 0.316 4.280 3.960 0.008 0.000 0.297 100 G HA3 0.316 4.280 3.960 0.008 0.000 0.297 100 G C -3.376 171.657 174.900 0.222 0.000 1.313 100 G CA -1.275 43.993 45.100 0.279 0.000 0.830 100 G HN 0.271 nan 8.290 nan 0.000 0.506 101 P HA 0.277 nan 4.420 nan 0.000 0.272 101 P C -2.423 174.858 177.300 -0.032 0.000 1.230 101 P CA -1.207 61.677 63.100 -0.361 0.000 0.788 101 P CB 0.885 31.997 31.700 -0.980 0.000 0.949 102 P HA 0.056 nan 4.420 nan 0.000 0.225 102 P C -0.174 177.116 177.300 -0.016 0.000 1.768 102 P CA 0.157 63.260 63.100 0.005 0.000 0.943 102 P CB -0.375 31.342 31.700 0.028 0.000 1.936 103 D N 1.627 122.026 120.400 -0.001 0.000 2.371 103 D HA -0.017 4.627 4.640 0.008 0.000 0.256 103 D C 0.956 177.243 176.300 -0.020 0.000 1.193 103 D CA 0.083 54.054 54.000 -0.048 0.000 0.881 103 D CB 0.980 41.736 40.800 -0.073 0.000 1.143 103 D HN 0.039 nan 8.370 nan 0.000 0.473 104 E N 2.966 123.151 120.200 -0.024 0.000 2.285 104 E HA -0.116 4.239 4.350 0.008 0.000 0.194 104 E C 1.333 177.969 176.600 0.060 0.000 0.997 104 E CA 0.832 57.246 56.400 0.023 0.000 0.845 104 E CB 0.265 29.955 29.700 -0.016 0.000 0.782 104 E HN 0.550 nan 8.360 nan 0.000 0.491 105 Q N -0.534 119.194 119.800 -0.120 0.000 2.259 105 Q HA 0.219 4.564 4.340 0.008 0.000 0.201 105 Q C 1.157 176.710 176.000 -0.746 0.000 0.938 105 Q CA 0.792 56.438 55.803 -0.263 0.000 0.872 105 Q CB 0.301 28.917 28.738 -0.204 0.000 0.971 105 Q HN 0.263 nan 8.270 nan 0.000 0.494 106 G N 0.054 108.178 108.800 -1.127 0.000 2.527 106 G HA2 -0.324 3.640 3.960 0.008 0.000 0.268 106 G HA3 -0.324 3.640 3.960 0.008 0.000 0.268 106 G C -0.430 173.954 174.900 -0.859 0.000 1.175 106 G CA -0.236 43.685 45.100 -1.966 0.000 0.962 106 G HN 0.579 nan 8.290 nan 0.000 0.560 107 C N 0.465 119.387 119.300 -0.631 0.000 2.551 107 C HA 0.649 5.113 4.460 0.008 0.000 0.332 107 C C 0.653 175.610 174.990 -0.054 0.000 1.139 107 C CA 1.160 60.083 59.018 -0.158 0.000 1.328 107 C CB 0.397 28.194 27.740 0.095 0.000 1.903 107 C HN 1.704 nan 8.230 nan 0.000 0.459 108 D N 2.655 123.053 120.400 -0.003 0.000 3.417 108 D HA -0.262 4.382 4.640 0.008 0.000 0.163 108 D C 0.421 176.737 176.300 0.027 0.000 1.070 108 D CA 2.512 56.550 54.000 0.064 0.000 1.047 108 D CB -0.105 40.807 40.800 0.186 0.000 0.514 108 D HN 0.831 nan 8.370 nan 0.000 0.532 109 D N 0.115 120.607 120.400 0.153 0.000 2.427 109 D HA 0.091 4.736 4.640 0.008 0.000 0.224 109 D C 1.939 178.288 176.300 0.082 0.000 1.157 109 D CA -0.046 54.028 54.000 0.122 0.000 0.828 109 D CB -0.621 40.340 40.800 0.268 0.000 0.974 109 D HN 0.504 nan 8.370 nan 0.000 0.498 110 L N -0.480 120.699 121.223 -0.074 0.000 2.013 110 L HA -0.190 4.155 4.340 0.008 0.000 0.212 110 L C 1.990 178.839 176.870 -0.035 0.000 1.073 110 L CA 1.137 55.869 54.840 -0.179 0.000 0.753 110 L CB -0.482 41.306 42.059 -0.452 0.000 0.890 110 L HN 0.047 nan 8.230 nan 0.000 0.432 111 F N 0.240 119.972 119.950 -0.363 0.000 2.186 111 F HA -0.165 4.367 4.527 0.007 0.000 0.299 111 F C 2.587 178.287 175.800 -0.166 0.000 1.090 111 F CA 1.172 58.974 58.000 -0.329 0.000 1.307 111 F CB -0.823 37.957 39.000 -0.366 0.000 1.019 111 F HN 0.065 nan 8.300 nan 0.000 0.489 112 K N -0.988 119.416 120.400 0.007 0.000 2.155 112 K HA -0.119 4.206 4.320 0.008 0.000 0.203 112 K C 0.051 176.493 176.600 -0.264 0.000 1.052 112 K CA 1.212 57.387 56.287 -0.188 0.000 0.948 112 K CB 0.027 32.326 32.500 -0.336 0.000 0.728 112 K HN 0.144 nan 8.250 nan 0.000 0.448 113 H N -0.119 119.045 119.070 0.156 0.000 2.379 113 H HA 0.177 4.738 4.556 0.008 0.000 0.229 113 H C -2.188 173.177 175.328 0.063 0.000 1.423 113 H CA -1.908 54.276 56.048 0.227 0.000 1.375 113 H CB 1.537 31.529 29.762 0.384 0.000 1.592 113 H HN 0.254 nan 8.280 nan 0.000 0.507 114 P HA 0.045 nan 4.420 nan 0.000 0.240 114 P C 1.188 178.400 177.300 -0.147 0.000 1.190 114 P CA 1.080 64.242 63.100 0.103 0.000 0.781 114 P CB 1.217 33.074 31.700 0.261 0.000 0.931 115 G N 2.003 110.719 108.800 -0.139 0.000 2.591 115 G HA2 -0.342 3.622 3.960 0.008 0.000 0.298 115 G HA3 -0.342 3.622 3.960 0.008 0.000 0.298 115 G C 0.630 175.501 174.900 -0.049 0.000 1.195 115 G CA 0.702 45.714 45.100 -0.146 0.000 0.989 115 G HN 0.340 nan 8.290 nan 0.000 0.551 116 L N -0.059 121.116 121.223 -0.080 0.000 2.599 116 L HA 0.544 4.889 4.340 0.008 0.000 0.230 116 L C 1.241 178.042 176.870 -0.115 0.000 1.141 116 L CA 0.568 55.374 54.840 -0.056 0.000 0.877 116 L CB -0.797 41.247 42.059 -0.025 0.000 1.009 116 L HN 0.395 nan 8.230 nan 0.000 0.447 117 L N 1.274 122.383 121.223 -0.189 0.000 2.331 117 L HA 0.346 4.691 4.340 0.008 0.000 0.278 117 L C -0.201 176.441 176.870 -0.379 0.000 1.106 117 L CA -0.102 54.523 54.840 -0.358 0.000 0.824 117 L CB 0.742 42.443 42.059 -0.597 0.000 1.142 117 L HN 0.033 nan 8.230 nan 0.000 0.443 118 D N 2.606 122.784 120.400 -0.369 0.000 2.472 118 D HA 0.202 4.847 4.640 0.008 0.000 0.234 118 D C 0.123 176.285 176.300 -0.231 0.000 1.088 118 D CA -0.396 53.482 54.000 -0.203 0.000 0.882 118 D CB 0.711 41.483 40.800 -0.047 0.000 1.037 118 D HN 0.239 nan 8.370 nan 0.000 0.520 119 F N 1.278 121.184 119.950 -0.074 0.000 2.773 119 F HA 0.005 4.536 4.527 0.007 0.000 0.304 119 F C 2.460 178.130 175.800 -0.216 0.000 1.129 119 F CA 0.030 57.959 58.000 -0.118 0.000 1.378 119 F CB -0.027 38.838 39.000 -0.225 0.000 1.095 119 F HN 0.320 nan 8.300 nan 0.000 0.565 120 S N -1.680 113.948 115.700 -0.120 0.000 2.515 120 S HA -0.162 4.312 4.470 0.008 0.000 0.231 120 S C 0.767 175.150 174.600 -0.363 0.000 0.987 120 S CA 0.466 58.507 58.200 -0.266 0.000 0.936 120 S CB -0.965 62.039 63.200 -0.326 0.000 0.766 120 S HN 0.454 nan 8.310 nan 0.000 0.528 121 H N 3.399 122.296 119.070 -0.288 0.000 3.001 121 H HA 0.257 4.818 4.556 0.008 0.000 0.248 121 H C 0.713 175.868 175.328 -0.287 0.000 1.663 121 H CA 0.394 56.175 56.048 -0.446 0.000 1.258 121 H CB -0.814 28.326 29.762 -1.036 0.000 1.547 121 H HN 0.493 nan 8.280 nan 0.000 0.557 122 T N -1.347 113.150 114.554 -0.095 0.000 2.900 122 T HA 0.343 4.698 4.350 0.008 0.000 0.307 122 T C 0.667 175.363 174.700 -0.007 0.000 1.065 122 T CA -0.629 61.467 62.100 -0.006 0.000 1.105 122 T CB 1.186 70.052 68.868 -0.003 0.000 0.979 122 T HN 0.184 nan 8.240 nan 0.000 0.544 123 V N -0.733 119.236 119.914 0.091 0.000 3.113 123 V HA 0.809 4.934 4.120 0.008 0.000 0.316 123 V C -0.805 175.425 176.094 0.226 0.000 1.125 123 V CA -1.296 61.044 62.300 0.067 0.000 1.026 123 V CB 1.746 33.544 31.823 -0.043 0.000 1.080 123 V HN 1.036 nan 8.190 nan 0.000 0.444 124 E N 1.155 121.418 120.200 0.105 0.000 2.266 124 E HA 0.503 4.858 4.350 0.008 0.000 0.268 124 E C -2.925 173.559 176.600 -0.194 0.000 0.879 124 E CA -2.341 54.083 56.400 0.040 0.000 0.762 124 E CB 2.227 31.956 29.700 0.048 0.000 1.199 124 E HN 0.564 nan 8.360 nan 0.000 0.422 125 P HA -0.085 nan 4.420 nan 0.000 0.261 125 P C -0.651 176.468 177.300 -0.303 0.000 1.183 125 P CA 0.587 63.317 63.100 -0.617 0.000 0.761 125 P CB -0.030 31.459 31.700 -0.351 0.000 0.785 126 F N -0.076 119.686 119.950 -0.314 0.000 2.871 126 F HA -0.207 4.325 4.527 0.008 0.000 0.326 126 F C 0.295 176.031 175.800 -0.106 0.000 0.675 126 F CA 0.401 58.245 58.000 -0.259 0.000 1.188 126 F CB -2.197 36.676 39.000 -0.212 0.000 1.567 126 F HN 0.062 nan 8.300 nan 0.000 0.325 127 V N 1.648 121.587 119.914 0.042 0.000 2.333 127 V HA 0.400 4.524 4.120 0.008 0.000 0.274 127 V C 0.570 176.758 176.094 0.157 0.000 1.028 127 V CA -1.050 61.312 62.300 0.103 0.000 0.851 127 V CB 1.322 33.203 31.823 0.095 0.000 1.000 127 V HN 0.010 nan 8.190 nan 0.000 0.456 128 V N 6.918 126.913 119.914 0.134 0.000 2.655 128 V HA 0.260 4.385 4.120 0.008 0.000 0.300 128 V C -0.013 176.201 176.094 0.201 0.000 1.044 128 V CA 0.309 62.673 62.300 0.108 0.000 1.095 128 V CB 0.257 32.111 31.823 0.051 0.000 0.952 128 V HN 0.786 nan 8.190 nan 0.000 0.485 129 F N 1.345 121.296 119.950 0.001 0.000 2.620 129 F HA 0.741 5.272 4.527 0.007 0.000 0.320 129 F C -0.624 175.141 175.800 -0.059 0.000 1.069 129 F CA -1.241 56.757 58.000 -0.004 0.000 0.953 129 F CB 1.734 40.754 39.000 0.033 0.000 1.322 129 F HN 0.407 nan 8.300 nan 0.000 0.479 130 D N 2.205 122.614 120.400 0.015 0.000 2.391 130 D HA 0.394 5.039 4.640 0.008 0.000 0.245 130 D C -1.485 174.762 176.300 -0.088 0.000 1.069 130 D CA -0.235 53.704 54.000 -0.101 0.000 0.831 130 D CB 1.860 42.655 40.800 -0.009 0.000 1.204 130 D HN 0.703 nan 8.370 nan 0.000 0.503 131 L N 4.192 125.294 121.223 -0.202 0.000 2.324 131 L HA 0.188 4.532 4.340 0.008 0.000 0.274 131 L C 0.054 176.893 176.870 -0.053 0.000 1.012 131 L CA -0.624 54.120 54.840 -0.160 0.000 0.859 131 L CB 1.179 43.069 42.059 -0.283 0.000 1.224 131 L HN 0.414 nan 8.230 nan 0.000 0.429 132 Q N 2.086 121.889 119.800 0.005 0.000 2.434 132 Q HA -0.252 4.092 4.340 0.008 0.000 0.299 132 Q C 1.132 177.236 176.000 0.174 0.000 1.286 132 Q CA 1.203 57.044 55.803 0.064 0.000 0.872 132 Q CB -1.543 27.227 28.738 0.053 0.000 1.193 132 Q HN 1.110 nan 8.270 nan 0.000 0.466 133 G N -2.261 106.606 108.800 0.112 0.000 2.234 133 G HA2 -0.313 3.652 3.960 0.008 0.000 0.235 133 G HA3 -0.313 3.652 3.960 0.008 0.000 0.235 133 G C -0.137 174.749 174.900 -0.024 0.000 0.997 133 G CA -0.178 45.022 45.100 0.165 0.000 0.623 133 G HN 0.527 nan 8.290 nan 0.000 0.514 134 L N 2.233 123.323 121.223 -0.221 0.000 2.360 134 L HA 0.564 4.908 4.340 0.008 0.000 0.276 134 L C 0.216 176.842 176.870 -0.407 0.000 1.121 134 L CA -0.518 53.964 54.840 -0.597 0.000 0.845 134 L CB 0.809 42.510 42.059 -0.596 0.000 1.143 134 L HN 0.239 nan 8.230 nan 0.000 0.452 135 Q N 5.013 124.588 119.800 -0.375 0.000 2.296 135 Q HA 0.409 4.754 4.340 0.008 0.000 0.257 135 Q C -0.998 174.789 176.000 -0.355 0.000 0.942 135 Q CA -0.301 55.319 55.803 -0.304 0.000 0.939 135 Q CB 1.684 30.309 28.738 -0.187 0.000 1.198 135 Q HN 0.485 nan 8.270 nan 0.000 0.429 136 V N 2.545 122.141 119.914 -0.530 0.000 2.487 136 V HA 0.460 4.585 4.120 0.008 0.000 0.298 136 V C -0.163 175.701 176.094 -0.383 0.000 1.028 136 V CA -0.641 61.302 62.300 -0.594 0.000 0.860 136 V CB 2.041 33.151 31.823 -1.189 0.000 0.991 136 V HN 0.696 nan 8.190 nan 0.000 0.427 137 T N 6.925 121.420 114.554 -0.098 0.000 2.791 137 T HA 0.453 4.808 4.350 0.008 0.000 0.288 137 T C -2.791 171.878 174.700 -0.051 0.000 0.999 137 T CA -1.421 60.651 62.100 -0.045 0.000 0.952 137 T CB 1.846 70.671 68.868 -0.072 0.000 0.938 137 T HN 0.376 nan 8.240 nan 0.000 0.444 138 P HA 0.360 nan 4.420 nan 0.000 0.276 138 P C -0.941 175.809 177.300 -0.915 0.000 1.230 138 P CA -0.404 62.443 63.100 -0.423 0.000 0.776 138 P CB 0.509 31.931 31.700 -0.464 0.000 0.888 139 L N 5.488 126.179 121.223 -0.887 0.000 2.372 139 L HA 0.439 4.783 4.340 0.008 0.000 0.274 139 L C -2.438 174.071 176.870 -0.600 0.000 0.988 139 L CA -2.667 51.660 54.840 -0.855 0.000 0.833 139 L CB 2.121 43.888 42.059 -0.487 0.000 1.236 139 L HN 0.115 nan 8.230 nan 0.000 0.410 140 P HA 0.179 nan 4.420 nan 0.000 0.268 140 P C -0.724 176.535 177.300 -0.069 0.000 1.204 140 P CA 0.214 63.222 63.100 -0.155 0.000 0.768 140 P CB 0.675 32.324 31.700 -0.086 0.000 0.842 141 L N 2.711 123.927 121.223 -0.011 0.000 2.298 141 L HA 0.471 4.816 4.340 0.008 0.000 0.268 141 L C 0.509 177.370 176.870 -0.015 0.000 1.010 141 L CA -0.994 53.821 54.840 -0.041 0.000 0.812 141 L CB 1.088 43.086 42.059 -0.101 0.000 1.331 141 L HN 0.182 nan 8.230 nan 0.000 0.450 142 N N 0.591 119.278 118.700 -0.021 0.000 2.500 142 N HA 0.376 5.121 4.740 0.008 0.000 0.236 142 N C -1.128 174.400 175.510 0.031 0.000 1.022 142 N CA -0.110 52.939 53.050 -0.001 0.000 0.935 142 N CB 0.250 38.734 38.487 -0.005 0.000 1.147 142 N HN 0.492 nan 8.380 nan 0.000 0.512 143 H N -1.172 117.823 119.070 -0.125 0.000 3.003 143 H HA 0.211 4.772 4.556 0.008 0.000 0.327 143 H C 0.608 175.875 175.328 -0.102 0.000 1.353 143 H CA -0.608 55.341 56.048 -0.164 0.000 1.142 143 H CB 0.837 30.435 29.762 -0.274 0.000 1.864 143 H HN 0.246 nan 8.280 nan 0.000 0.529 144 S N 0.783 116.171 115.700 -0.520 0.000 2.481 144 S HA 0.112 4.586 4.470 0.008 0.000 0.231 144 S C 0.446 174.939 174.600 -0.179 0.000 0.996 144 S CA 0.495 58.537 58.200 -0.265 0.000 0.942 144 S CB 0.082 63.160 63.200 -0.204 0.000 0.768 144 S HN 0.371 nan 8.310 nan 0.000 0.520 145 K N 0.498 120.762 120.400 -0.227 0.000 2.295 145 K HA 0.425 4.750 4.320 0.008 0.000 0.239 145 K C -0.968 175.581 176.600 -0.085 0.000 0.991 145 K CA -1.111 55.082 56.287 -0.157 0.000 0.845 145 K CB 1.473 33.813 32.500 -0.266 0.000 1.197 145 K HN 0.148 nan 8.250 nan 0.000 0.441 146 L N 1.725 122.903 121.223 -0.075 0.000 2.615 146 L HA 0.039 4.384 4.340 0.008 0.000 0.271 146 L C -0.814 175.965 176.870 -0.151 0.000 1.183 146 L CA 1.400 56.182 54.840 -0.097 0.000 0.933 146 L CB -0.289 41.700 42.059 -0.116 0.000 1.199 146 L HN 0.484 nan 8.230 nan 0.000 0.487 147 T N 6.071 120.536 114.554 -0.149 0.000 2.928 147 T HA 0.532 4.887 4.350 0.008 0.000 0.296 147 T C -0.973 173.723 174.700 -0.007 0.000 1.000 147 T CA -0.247 61.749 62.100 -0.173 0.000 0.989 147 T CB 0.700 69.395 68.868 -0.288 0.000 1.005 147 T HN 0.158 nan 8.240 nan 0.000 0.442 148 F N 1.615 121.457 119.950 -0.180 0.000 2.469 148 F HA 0.716 5.248 4.527 0.007 0.000 0.332 148 F C 0.928 176.423 175.800 -0.510 0.000 1.103 148 F CA -1.443 56.329 58.000 -0.379 0.000 0.979 148 F CB 1.434 40.147 39.000 -0.479 0.000 1.137 148 F HN 0.687 nan 8.300 nan 0.000 0.463 149 G N 1.160 109.777 108.800 -0.305 0.000 2.537 149 G HA2 0.491 4.455 3.960 0.008 0.000 0.297 149 G HA3 0.491 4.455 3.960 0.008 0.000 0.297 149 G C -2.107 172.384 174.900 -0.683 0.000 1.310 149 G CA -0.305 44.623 45.100 -0.286 0.000 1.027 149 G HN 0.434 nan 8.290 nan 0.000 0.505 150 Y N -1.545 118.836 120.300 0.136 0.000 2.433 150 Y HA 0.416 4.971 4.550 0.007 0.000 0.337 150 Y C -0.327 175.607 175.900 0.058 0.000 1.026 150 Y CA -0.766 57.367 58.100 0.055 0.000 1.037 150 Y CB 2.285 40.778 38.460 0.054 0.000 1.245 150 Y HN 0.463 nan 8.280 nan 0.000 0.443 151 L N 4.534 125.846 121.223 0.148 0.000 2.305 151 L HA 0.567 4.911 4.340 0.008 0.000 0.281 151 L C -1.197 175.705 176.870 0.055 0.000 1.085 151 L CA -0.150 54.775 54.840 0.141 0.000 0.813 151 L CB 0.397 42.593 42.059 0.228 0.000 1.157 151 L HN 0.553 nan 8.230 nan 0.000 0.436 152 L N 5.222 126.456 121.223 0.018 0.000 2.305 152 L HA 0.597 4.942 4.340 0.008 0.000 0.284 152 L C -0.418 176.382 176.870 -0.117 0.000 1.013 152 L CA -0.420 54.363 54.840 -0.096 0.000 0.819 152 L CB 1.571 43.576 42.059 -0.092 0.000 1.227 152 L HN 0.606 nan 8.230 nan 0.000 0.417 153 E N 2.007 122.094 120.200 -0.189 0.000 2.272 153 E HA 0.544 4.898 4.350 0.008 0.000 0.269 153 E C -0.967 175.463 176.600 -0.283 0.000 0.877 153 E CA -0.445 55.850 56.400 -0.175 0.000 0.755 153 E CB 2.343 31.981 29.700 -0.103 0.000 1.192 153 E HN 0.681 nan 8.360 nan 0.000 0.422 154 T N -0.172 114.216 114.554 -0.277 0.000 2.804 154 T HA 0.604 4.958 4.350 0.008 0.000 0.272 154 T C 1.238 175.804 174.700 -0.224 0.000 0.986 154 T CA 0.011 61.918 62.100 -0.323 0.000 0.999 154 T CB 1.008 69.656 68.868 -0.366 0.000 1.307 154 T HN 0.388 nan 8.240 nan 0.000 0.586 155 A N 0.706 123.395 122.820 -0.219 0.000 1.917 155 A HA -0.137 4.188 4.320 0.008 0.000 0.219 155 A C 2.034 179.573 177.584 -0.075 0.000 1.182 155 A CA 2.068 54.029 52.037 -0.126 0.000 0.633 155 A CB -1.343 17.619 19.000 -0.064 0.000 0.819 155 A HN 1.047 nan 8.150 nan 0.000 0.448 156 H N -3.826 115.247 119.070 0.006 0.000 3.170 156 H HA 0.401 4.961 4.556 0.007 0.000 0.264 156 H C -0.255 175.070 175.328 -0.006 0.000 1.113 156 H CA 0.470 56.519 56.048 0.002 0.000 1.194 156 H CB 0.275 30.044 29.762 0.011 0.000 1.553 156 H HN 0.312 nan 8.280 nan 0.000 0.538 157 S N 0.946 116.651 115.700 0.008 0.000 2.566 157 S HA 0.572 5.047 4.470 0.008 0.000 0.298 157 S C -0.569 174.017 174.600 -0.023 0.000 1.083 157 S CA -0.871 57.357 58.200 0.046 0.000 0.978 157 S CB 3.027 66.273 63.200 0.078 0.000 1.073 157 S HN 0.384 nan 8.310 nan 0.000 0.491 158 R N 1.737 122.237 120.500 -0.000 0.000 2.515 158 R HA 0.640 4.985 4.340 0.008 0.000 0.291 158 R C -2.166 174.143 176.300 0.016 0.000 1.046 158 R CA -0.310 55.786 56.100 -0.006 0.000 0.914 158 R CB 1.076 31.372 30.300 -0.006 0.000 1.191 158 R HN 0.492 nan 8.270 nan 0.000 0.435 159 V N 2.915 122.844 119.914 0.026 0.000 2.656 159 V HA 0.714 4.838 4.120 0.008 0.000 0.307 159 V C -0.473 175.681 176.094 0.099 0.000 1.051 159 V CA -0.834 61.502 62.300 0.058 0.000 0.893 159 V CB 1.811 33.674 31.823 0.067 0.000 0.999 159 V HN 0.895 nan 8.190 nan 0.000 0.426 160 A N 4.501 127.386 122.820 0.109 0.000 2.317 160 A HA 0.708 5.033 4.320 0.008 0.000 0.327 160 A C -0.996 176.706 177.584 0.197 0.000 1.178 160 A CA -0.541 51.584 52.037 0.146 0.000 0.817 160 A CB 1.029 20.092 19.000 0.105 0.000 1.189 160 A HN 0.947 nan 8.150 nan 0.000 0.489 161 W N 5.022 126.365 121.300 0.071 0.000 2.296 161 W HA 0.557 5.220 4.660 0.005 0.000 0.316 161 W C -2.095 174.461 176.519 0.063 0.000 1.022 161 W CA -0.627 56.769 57.345 0.086 0.000 1.324 161 W CB 1.160 30.704 29.460 0.140 0.000 1.227 161 W HN 0.529 nan 8.180 nan 0.000 0.409 162 L N 6.442 127.579 121.223 -0.143 0.000 2.445 162 L HA 0.287 4.632 4.340 0.008 0.000 0.252 162 L C -0.017 176.753 176.870 -0.167 0.000 1.105 162 L CA -0.171 54.615 54.840 -0.090 0.000 0.943 162 L CB 0.847 42.866 42.059 -0.067 0.000 1.277 162 L HN 0.205 nan 8.230 nan 0.000 0.465 163 S N 0.294 115.940 115.700 -0.090 0.000 2.537 163 S HA 0.494 4.968 4.470 0.008 0.000 0.270 163 S C -1.531 173.020 174.600 -0.082 0.000 1.142 163 S CA -0.701 57.446 58.200 -0.088 0.000 0.870 163 S CB 1.896 65.092 63.200 -0.006 0.000 1.112 163 S HN 0.386 nan 8.310 nan 0.000 0.466 164 D N 1.979 122.114 120.400 -0.441 0.000 2.210 164 D HA 0.645 5.290 4.640 0.008 0.000 0.249 164 D C -0.224 175.670 176.300 -0.676 0.000 1.062 164 D CA 0.356 53.986 54.000 -0.616 0.000 0.891 164 D CB 1.775 41.930 40.800 -1.075 0.000 1.186 164 D HN 0.403 nan 8.370 nan 0.000 0.432 165 T N -0.405 113.919 114.554 -0.383 0.000 2.886 165 T HA 0.628 4.982 4.350 0.008 0.000 0.330 165 T C -1.875 172.754 174.700 -0.118 0.000 1.488 165 T CA -0.663 61.301 62.100 -0.225 0.000 1.054 165 T CB 1.115 69.894 68.868 -0.150 0.000 1.348 165 T HN 0.274 nan 8.240 nan 0.000 0.489 166 A N 2.522 125.305 122.820 -0.063 0.000 2.293 166 A HA 0.814 5.139 4.320 0.008 0.000 0.312 166 A C 0.888 178.463 177.584 -0.015 0.000 1.309 166 A CA 0.374 52.397 52.037 -0.023 0.000 0.839 166 A CB -0.264 18.730 19.000 -0.009 0.000 1.155 166 A HN 2.053 nan 8.150 nan 0.000 0.501 167 G N 0.587 109.381 108.800 -0.010 0.000 2.804 167 G HA2 -0.055 3.910 3.960 0.008 0.000 0.230 167 G HA3 -0.055 3.910 3.960 0.008 0.000 0.230 167 G C -0.629 174.269 174.900 -0.003 0.000 1.386 167 G CA -0.054 45.045 45.100 -0.002 0.000 0.875 167 G HN 1.271 nan 8.290 nan 0.000 0.557 168 L N 0.600 121.829 121.223 0.010 0.000 2.401 168 L HA 0.495 4.840 4.340 0.008 0.000 0.266 168 L C -2.111 174.777 176.870 0.030 0.000 0.991 168 L CA -2.061 52.790 54.840 0.018 0.000 0.818 168 L CB 2.518 44.596 42.059 0.032 0.000 1.321 168 L HN 0.429 nan 8.230 nan 0.000 0.413 169 P HA -0.012 nan 4.420 nan 0.000 0.268 169 P C 0.453 177.792 177.300 0.064 0.000 1.208 169 P CA -0.133 62.996 63.100 0.048 0.000 0.777 169 P CB 0.716 32.453 31.700 0.060 0.000 0.875 170 E N 2.542 122.773 120.200 0.052 0.000 2.070 170 E HA -0.305 4.050 4.350 0.008 0.000 0.197 170 E C 1.637 178.273 176.600 0.059 0.000 1.004 170 E CA 1.575 58.002 56.400 0.046 0.000 0.805 170 E CB -0.106 29.610 29.700 0.027 0.000 0.744 170 E HN 0.349 nan 8.360 nan 0.000 0.451 171 K N -0.541 119.898 120.400 0.066 0.000 2.097 171 K HA -0.104 4.220 4.320 0.008 0.000 0.205 171 K C 2.068 178.777 176.600 0.181 0.000 1.050 171 K CA 1.724 58.033 56.287 0.038 0.000 0.938 171 K CB -0.019 32.448 32.500 -0.055 0.000 0.718 171 K HN 0.127 nan 8.250 nan 0.000 0.442 172 T N 1.778 116.505 114.554 0.288 0.000 2.777 172 T HA -0.138 4.216 4.350 0.008 0.000 0.266 172 T C 1.636 176.481 174.700 0.242 0.000 1.040 172 T CA 1.134 63.421 62.100 0.312 0.000 1.141 172 T CB -0.185 68.769 68.868 0.143 0.000 0.868 172 T HN 0.149 nan 8.240 nan 0.000 0.444 173 L N 1.654 122.967 121.223 0.149 0.000 1.989 173 L HA -0.032 4.312 4.340 0.008 0.000 0.211 173 L C 2.341 179.279 176.870 0.113 0.000 1.071 173 L CA 1.968 56.875 54.840 0.111 0.000 0.749 173 L CB -0.600 41.501 42.059 0.070 0.000 0.890 173 L HN 0.103 nan 8.230 nan 0.000 0.431 174 K N -1.413 119.047 120.400 0.101 0.000 2.057 174 K HA -0.265 4.059 4.320 0.008 0.000 0.207 174 K C 2.214 178.868 176.600 0.090 0.000 1.049 174 K CA 1.899 58.225 56.287 0.066 0.000 0.931 174 K CB -0.514 32.005 32.500 0.032 0.000 0.714 174 K HN 0.360 nan 8.250 nan 0.000 0.440 175 F N 1.286 121.249 119.950 0.021 0.000 2.134 175 F HA -0.159 4.372 4.527 0.007 0.000 0.299 175 F C 1.557 177.389 175.800 0.054 0.000 1.097 175 F CA 1.368 59.397 58.000 0.048 0.000 1.264 175 F CB -0.041 39.068 39.000 0.183 0.000 1.001 175 F HN -0.029 nan 8.300 nan 0.000 0.479 176 L N 0.098 121.472 121.223 0.250 0.000 2.093 176 L HA -0.171 4.173 4.340 0.008 0.000 0.208 176 L C 2.707 179.568 176.870 -0.015 0.000 1.085 176 L CA 1.411 56.320 54.840 0.115 0.000 0.755 176 L CB -0.708 41.449 42.059 0.163 0.000 0.904 176 L HN 0.112 nan 8.230 nan 0.000 0.435 177 R N 0.382 120.881 120.500 -0.003 0.000 2.096 177 R HA -0.156 4.188 4.340 0.008 0.000 0.235 177 R C 1.753 178.006 176.300 -0.077 0.000 1.127 177 R CA 1.608 57.691 56.100 -0.027 0.000 0.968 177 R CB -0.067 30.229 30.300 -0.007 0.000 0.861 177 R HN 0.386 nan 8.270 nan 0.000 0.440 178 N N 0.483 119.105 118.700 -0.131 0.000 2.463 178 N HA -0.032 4.713 4.740 0.008 0.000 0.181 178 N C -0.297 175.062 175.510 -0.252 0.000 1.078 178 N CA 0.640 53.584 53.050 -0.176 0.000 0.902 178 N CB 0.241 38.614 38.487 -0.190 0.000 0.970 178 N HN 0.248 nan 8.380 nan 0.000 0.451 179 N N 1.076 119.578 118.700 -0.330 0.000 2.723 179 N HA 0.003 4.748 4.740 0.008 0.000 0.290 179 N C -0.820 174.590 175.510 -0.167 0.000 1.882 179 N CA -0.095 52.760 53.050 -0.326 0.000 0.851 179 N CB 1.167 39.267 38.487 -0.643 0.000 1.234 179 N HN 0.248 nan 8.380 nan 0.000 0.491 180 Q N 2.107 121.844 119.800 -0.105 0.000 2.247 180 Q HA 0.092 4.437 4.340 0.008 0.000 0.288 180 Q C -2.383 173.597 176.000 -0.034 0.000 1.079 180 Q CA -0.758 55.011 55.803 -0.056 0.000 0.932 180 Q CB 0.536 29.248 28.738 -0.044 0.000 1.133 180 Q HN 0.119 nan 8.270 nan 0.000 0.377 181 P HA 0.057 nan 4.420 nan 0.000 0.280 181 P C -0.630 176.664 177.300 -0.010 0.000 1.244 181 P CA -0.001 63.100 63.100 0.001 0.000 0.784 181 P CB 0.930 32.643 31.700 0.022 0.000 0.913 182 Q N 0.452 120.250 119.800 -0.003 0.000 2.230 182 Q HA 0.038 4.382 4.340 0.008 0.000 0.202 182 Q C 0.067 176.059 176.000 -0.014 0.000 0.963 182 Q CA 0.935 56.734 55.803 -0.007 0.000 0.866 182 Q CB 0.099 28.843 28.738 0.009 0.000 0.931 182 Q HN 0.256 nan 8.270 nan 0.000 0.452 183 V N 0.793 120.705 119.914 -0.004 0.000 2.686 183 V HA 0.372 4.497 4.120 0.008 0.000 0.306 183 V C -1.009 175.083 176.094 -0.004 0.000 1.065 183 V CA -0.633 61.661 62.300 -0.010 0.000 0.894 183 V CB 1.887 33.717 31.823 0.011 0.000 1.004 183 V HN 0.164 nan 8.190 nan 0.000 0.424 184 M N 5.234 124.814 119.600 -0.032 0.000 2.085 184 M HA 0.598 5.082 4.480 0.008 0.000 0.309 184 M C -1.487 174.776 176.300 -0.062 0.000 0.947 184 M CA -0.466 54.816 55.300 -0.029 0.000 0.918 184 M CB 1.524 34.104 32.600 -0.034 0.000 1.504 184 M HN 0.460 nan 8.290 nan 0.000 0.420 185 V N 6.345 126.202 119.914 -0.094 0.000 2.385 185 V HA 0.422 4.546 4.120 0.008 0.000 0.269 185 V C -0.300 175.623 176.094 -0.284 0.000 1.043 185 V CA -0.231 61.931 62.300 -0.230 0.000 0.906 185 V CB 1.164 32.743 31.823 -0.407 0.000 0.995 185 V HN 0.957 nan 8.190 nan 0.000 0.467 186 M N 4.296 123.782 119.600 -0.190 0.000 2.327 186 M HA 0.465 4.949 4.480 0.008 0.000 0.298 186 M C -0.616 175.634 176.300 -0.084 0.000 1.065 186 M CA -0.542 54.685 55.300 -0.121 0.000 0.916 186 M CB 1.761 34.348 32.600 -0.022 0.000 1.630 186 M HN 0.621 nan 8.290 nan 0.000 0.442 187 D N 3.391 123.735 120.400 -0.093 0.000 2.472 187 D HA 0.024 4.669 4.640 0.008 0.000 0.248 187 D C -1.397 174.900 176.300 -0.005 0.000 1.174 187 D CA 0.541 54.517 54.000 -0.040 0.000 0.883 187 D CB 0.494 41.233 40.800 -0.102 0.000 1.149 187 D HN 0.688 nan 8.370 nan 0.000 0.488 188 C N 4.451 123.778 119.300 0.046 0.000 3.287 188 C HA 0.294 4.759 4.460 0.008 0.000 0.260 188 C C 1.483 176.454 174.990 -0.031 0.000 1.133 188 C CA -0.541 58.476 59.018 -0.001 0.000 1.402 188 C CB -0.695 27.109 27.740 0.107 0.000 1.832 188 C HN 0.662 nan 8.230 nan 0.000 0.509 189 S N 1.568 117.142 115.700 -0.210 0.000 2.387 189 S HA 0.032 4.507 4.470 0.008 0.000 0.226 189 S C 0.647 174.980 174.600 -0.445 0.000 1.026 189 S CA 1.069 59.072 58.200 -0.328 0.000 0.972 189 S CB -0.130 62.647 63.200 -0.705 0.000 0.814 189 S HN 0.828 nan 8.310 nan 0.000 0.477 190 H N 0.399 119.278 119.070 -0.318 0.000 2.621 190 H HA 0.429 4.989 4.556 0.008 0.000 0.360 190 H C -2.721 172.018 175.328 -0.983 0.000 1.163 190 H CA -2.522 53.266 56.048 -0.434 0.000 1.194 190 H CB 0.616 30.226 29.762 -0.253 0.000 1.649 190 H HN 0.077 nan 8.280 nan 0.000 0.532 191 P HA 0.089 nan 4.420 nan 0.000 0.273 191 P C -2.607 174.260 177.300 -0.722 0.000 1.250 191 P CA -1.498 61.024 63.100 -0.962 0.000 0.793 191 P CB -0.551 30.719 31.700 -0.717 0.000 1.011 192 P HA 0.063 nan 4.420 nan 0.000 0.262 192 P C 0.110 177.245 177.300 -0.276 0.000 1.182 192 P CA 0.966 63.808 63.100 -0.431 0.000 0.761 192 P CB 0.265 31.764 31.700 -0.334 0.000 0.795 193 R N 1.862 122.244 120.500 -0.196 0.000 2.867 193 R HA 0.850 5.195 4.340 0.008 0.000 0.268 193 R C -1.115 175.127 176.300 -0.097 0.000 1.014 193 R CA -1.126 54.889 56.100 -0.141 0.000 0.946 193 R CB 2.595 32.806 30.300 -0.149 0.000 1.208 193 R HN 0.404 nan 8.270 nan 0.000 0.477 194 A N 1.162 123.936 122.820 -0.075 0.000 2.411 194 A HA 0.371 4.696 4.320 0.008 0.000 0.285 194 A C -0.906 176.647 177.584 -0.052 0.000 1.129 194 A CA -0.525 51.479 52.037 -0.055 0.000 0.736 194 A CB 1.172 20.148 19.000 -0.040 0.000 1.186 194 A HN 0.702 nan 8.150 nan 0.000 0.445 195 D N 1.856 122.226 120.400 -0.049 0.000 3.107 195 D HA 0.693 5.337 4.640 0.008 0.000 0.197 195 D C 1.367 177.637 176.300 -0.050 0.000 1.221 195 D CA 0.942 54.915 54.000 -0.046 0.000 1.209 195 D CB 0.786 41.566 40.800 -0.032 0.000 1.096 195 D HN 1.266 nan 8.370 nan 0.000 0.456 196 A N 0.199 122.998 122.820 -0.036 0.000 5.568 196 A HA -0.227 4.098 4.320 0.008 0.000 0.322 196 A C -2.088 175.481 177.584 -0.025 0.000 1.802 196 A CA 1.361 53.381 52.037 -0.028 0.000 0.727 196 A CB -3.036 15.946 19.000 -0.030 0.000 1.362 196 A HN 0.491 nan 8.150 nan 0.000 0.396 197 P HA 0.449 nan 4.420 nan 0.000 0.293 197 P C 0.635 177.948 177.300 0.022 0.000 1.304 197 P CA -0.322 62.777 63.100 -0.002 0.000 0.767 197 P CB 0.326 32.043 31.700 0.028 0.000 1.247 198 R N -0.433 120.082 120.500 0.025 0.000 2.080 198 R HA 0.083 4.428 4.340 0.008 0.000 0.222 198 R C 1.257 177.554 176.300 -0.005 0.000 1.107 198 R CA 1.367 57.471 56.100 0.007 0.000 0.980 198 R CB -0.416 29.883 30.300 -0.002 0.000 0.879 198 R HN 0.466 nan 8.270 nan 0.000 0.439 199 N N -1.160 117.542 118.700 0.004 0.000 2.257 199 N HA 0.078 4.823 4.740 0.008 0.000 0.200 199 N C -0.704 174.617 175.510 -0.314 0.000 1.163 199 N CA 0.060 53.040 53.050 -0.117 0.000 0.891 199 N CB 0.799 39.177 38.487 -0.181 0.000 1.067 199 N HN 0.070 nan 8.380 nan 0.000 0.497 200 H N -0.812 118.323 119.070 0.108 0.000 2.894 200 H HA 0.305 4.867 4.556 0.008 0.000 0.367 200 H C -0.569 174.764 175.328 0.008 0.000 1.144 200 H CA -0.890 55.150 56.048 -0.012 0.000 1.180 200 H CB 1.087 30.785 29.762 -0.105 0.000 1.758 200 H HN -0.016 nan 8.280 nan 0.000 0.541 201 C N 2.806 122.141 119.300 0.057 0.000 2.703 201 C HA 0.029 4.494 4.460 0.008 0.000 0.411 201 C C 1.103 176.086 174.990 -0.011 0.000 1.290 201 C CA -0.042 58.985 59.018 0.014 0.000 2.054 201 C CB -0.280 27.445 27.740 -0.024 0.000 2.732 201 C HN 0.784 nan 8.230 nan 0.000 0.650 202 D N 1.320 121.700 120.400 -0.034 0.000 2.440 202 D HA 0.141 4.786 4.640 0.008 0.000 0.258 202 D C 0.766 176.916 176.300 -0.250 0.000 1.092 202 D CA -0.711 53.188 54.000 -0.169 0.000 1.016 202 D CB 0.650 41.366 40.800 -0.140 0.000 1.141 202 D HN 0.318 nan 8.370 nan 0.000 0.552 203 L N 0.909 121.881 121.223 -0.418 0.000 2.083 203 L HA -0.146 4.199 4.340 0.008 0.000 0.209 203 L C 1.633 178.378 176.870 -0.208 0.000 1.083 203 L CA 1.682 56.325 54.840 -0.330 0.000 0.752 203 L CB -1.057 40.743 42.059 -0.431 0.000 0.899 203 L HN 0.354 nan 8.230 nan 0.000 0.433 204 N N -1.032 117.552 118.700 -0.193 0.000 2.166 204 N HA -0.139 4.605 4.740 0.008 0.000 0.186 204 N C 1.678 177.141 175.510 -0.079 0.000 1.019 204 N CA 1.763 54.739 53.050 -0.123 0.000 0.856 204 N CB -0.429 37.995 38.487 -0.105 0.000 0.993 204 N HN 0.412 nan 8.380 nan 0.000 0.426 205 T N 0.855 115.366 114.554 -0.072 0.000 2.777 205 T HA -0.023 4.332 4.350 0.008 0.000 0.266 205 T C 2.174 176.869 174.700 -0.008 0.000 1.040 205 T CA 0.697 62.776 62.100 -0.034 0.000 1.141 205 T CB -0.198 68.653 68.868 -0.028 0.000 0.868 205 T HN -0.031 nan 8.240 nan 0.000 0.444 206 V N 1.610 121.518 119.914 -0.010 0.000 2.343 206 V HA -0.112 4.013 4.120 0.008 0.000 0.247 206 V C 2.474 178.632 176.094 0.107 0.000 1.051 206 V CA 1.395 63.732 62.300 0.062 0.000 1.036 206 V CB -0.709 31.172 31.823 0.096 0.000 0.654 206 V HN 0.432 nan 8.190 nan 0.000 0.451 207 L N 0.122 121.344 121.223 -0.002 0.000 2.046 207 L HA -0.178 4.167 4.340 0.008 0.000 0.208 207 L C 2.760 179.664 176.870 0.056 0.000 1.077 207 L CA 1.664 56.495 54.840 -0.015 0.000 0.747 207 L CB -0.829 41.148 42.059 -0.136 0.000 0.896 207 L HN 0.365 nan 8.230 nan 0.000 0.432 208 A N 0.083 122.917 122.820 0.024 0.000 1.902 208 A HA -0.173 4.151 4.320 0.008 0.000 0.217 208 A C 2.248 179.862 177.584 0.050 0.000 1.181 208 A CA 1.478 53.533 52.037 0.030 0.000 0.623 208 A CB -0.698 18.308 19.000 0.011 0.000 0.818 208 A HN 0.367 nan 8.150 nan 0.000 0.443 209 L N -0.825 120.434 121.223 0.060 0.000 2.093 209 L HA -0.161 4.184 4.340 0.008 0.000 0.208 209 L C 2.337 179.255 176.870 0.081 0.000 1.085 209 L CA 1.554 56.432 54.840 0.063 0.000 0.755 209 L CB -0.469 41.626 42.059 0.059 0.000 0.904 209 L HN 0.405 nan 8.230 nan 0.000 0.435 210 N N -0.394 118.384 118.700 0.130 0.000 2.457 210 N HA -0.126 4.619 4.740 0.008 0.000 0.180 210 N C 1.783 177.362 175.510 0.114 0.000 1.050 210 N CA 0.530 53.661 53.050 0.134 0.000 0.906 210 N CB 0.133 38.747 38.487 0.213 0.000 0.968 210 N HN 0.289 nan 8.380 nan 0.000 0.445 211 Q N -0.837 119.027 119.800 0.107 0.000 2.181 211 Q HA -0.098 4.247 4.340 0.008 0.000 0.205 211 Q C 1.515 177.546 176.000 0.051 0.000 0.980 211 Q CA 1.172 57.020 55.803 0.075 0.000 0.862 211 Q CB 0.203 28.976 28.738 0.058 0.000 0.905 211 Q HN 0.251 nan 8.270 nan 0.000 0.429 212 V N -0.059 119.883 119.914 0.046 0.000 2.374 212 V HA -0.132 3.992 4.120 0.008 0.000 0.241 212 V C 1.940 178.049 176.094 0.026 0.000 1.034 212 V CA 1.091 63.410 62.300 0.032 0.000 1.037 212 V CB -0.155 31.687 31.823 0.032 0.000 0.682 212 V HN 0.278 nan 8.190 nan 0.000 0.463 213 I N -0.718 119.871 120.570 0.032 0.000 2.353 213 I HA -0.073 4.101 4.170 0.008 0.000 0.248 213 I C 1.294 177.414 176.117 0.006 0.000 1.119 213 I CA 0.700 62.012 61.300 0.019 0.000 1.417 213 I CB -0.168 37.848 38.000 0.026 0.000 1.078 213 I HN 0.276 nan 8.210 nan 0.000 0.421 214 R N 0.695 121.202 120.500 0.012 0.000 3.525 214 R HA -0.149 4.196 4.340 0.008 0.000 0.276 214 R C 0.366 176.649 176.300 -0.028 0.000 1.116 214 R CA 0.344 56.444 56.100 -0.000 0.000 0.745 214 R CB -2.223 28.079 30.300 0.004 0.000 1.185 214 R HN 0.328 nan 8.270 nan 0.000 0.454 215 S N 1.110 116.782 115.700 -0.047 0.000 2.549 215 S HA 0.184 4.659 4.470 0.008 0.000 0.286 215 S C -0.620 173.914 174.600 -0.110 0.000 1.314 215 S CA -1.218 56.940 58.200 -0.071 0.000 1.062 215 S CB 0.867 64.020 63.200 -0.079 0.000 0.865 215 S HN 0.159 nan 8.310 nan 0.000 0.498 216 P HA 0.065 nan 4.420 nan 0.000 0.241 216 P C -0.041 177.186 177.300 -0.122 0.000 1.191 216 P CA 0.439 63.487 63.100 -0.087 0.000 0.771 216 P CB 0.041 31.713 31.700 -0.046 0.000 0.929 217 R N 0.222 120.636 120.500 -0.143 0.000 2.631 217 R HA 0.399 4.743 4.340 0.008 0.000 0.289 217 R C -1.790 174.401 176.300 -0.181 0.000 1.303 217 R CA -0.371 55.641 56.100 -0.146 0.000 0.989 217 R CB 1.417 31.676 30.300 -0.069 0.000 1.208 217 R HN -0.265 nan 8.270 nan 0.000 0.461 218 V N 6.503 126.232 119.914 -0.308 0.000 2.370 218 V HA 0.451 4.576 4.120 0.008 0.000 0.279 218 V C 0.188 176.225 176.094 -0.096 0.000 1.029 218 V CA -0.532 61.614 62.300 -0.257 0.000 0.870 218 V CB 1.628 33.160 31.823 -0.486 0.000 0.984 218 V HN 0.625 nan 8.190 nan 0.000 0.451 219 I N 6.033 126.578 120.570 -0.042 0.000 2.355 219 I HA 0.385 4.559 4.170 0.008 0.000 0.288 219 I C -0.299 175.826 176.117 0.013 0.000 0.999 219 I CA -0.382 60.916 61.300 -0.003 0.000 1.163 219 I CB 1.403 39.381 38.000 -0.037 0.000 1.316 219 I HN 0.357 nan 8.210 nan 0.000 0.454 220 L N 5.881 127.157 121.223 0.088 0.000 2.349 220 L HA 0.457 4.802 4.340 0.008 0.000 0.275 220 L C 0.397 177.309 176.870 0.070 0.000 1.115 220 L CA 0.197 55.111 54.840 0.123 0.000 0.820 220 L CB 1.225 43.434 42.059 0.250 0.000 1.135 220 L HN 0.607 nan 8.230 nan 0.000 0.445 221 T N -0.054 114.528 114.554 0.047 0.000 2.669 221 T HA 0.269 4.624 4.350 0.008 0.000 0.283 221 T C 0.024 174.806 174.700 0.137 0.000 1.019 221 T CA -0.276 61.846 62.100 0.038 0.000 1.039 221 T CB 0.780 69.596 68.868 -0.087 0.000 1.374 221 T HN 0.783 nan 8.240 nan 0.000 0.523 222 H N 0.588 119.661 119.070 0.005 0.000 2.791 222 H HA -0.119 4.443 4.556 0.010 0.000 0.302 222 H C -0.488 174.844 175.328 0.007 0.000 1.198 222 H CA 0.443 56.492 56.048 0.001 0.000 1.145 222 H CB -1.020 28.734 29.762 -0.013 0.000 1.385 222 H HN 0.290 nan 8.280 nan 0.000 0.409 223 I N 2.203 122.827 120.570 0.090 0.000 2.452 223 I HA 0.006 4.181 4.170 0.008 0.000 0.287 223 I C 1.479 177.673 176.117 0.127 0.000 1.079 223 I CA 0.363 61.771 61.300 0.180 0.000 1.387 223 I CB 0.827 38.906 38.000 0.131 0.000 1.404 223 I HN 0.325 nan 8.210 nan 0.000 0.522 224 S N 5.101 120.911 115.700 0.184 0.000 2.614 224 S HA 0.115 4.589 4.470 0.008 0.000 0.265 224 S C 1.386 176.156 174.600 0.282 0.000 1.303 224 S CA -0.138 58.185 58.200 0.205 0.000 1.000 224 S CB 0.444 63.773 63.200 0.215 0.000 0.935 224 S HN 0.782 nan 8.310 nan 0.000 0.551 225 H N 0.511 119.649 119.070 0.113 0.000 2.421 225 H HA -0.096 4.465 4.556 0.009 0.000 0.298 225 H C 1.713 177.128 175.328 0.144 0.000 1.087 225 H CA 1.404 57.518 56.048 0.111 0.000 1.330 225 H CB -0.328 29.486 29.762 0.086 0.000 1.388 225 H HN 0.641 nan 8.280 nan 0.000 0.526 226 Q N 0.027 119.752 119.800 -0.124 0.000 2.119 226 Q HA -0.064 4.280 4.340 0.008 0.000 0.201 226 Q C 1.887 178.011 176.000 0.206 0.000 0.972 226 Q CA 1.344 57.108 55.803 -0.065 0.000 0.847 226 Q CB -0.255 28.447 28.738 -0.061 0.000 0.903 226 Q HN 0.442 nan 8.270 nan 0.000 0.433 227 F N 1.607 121.599 119.950 0.070 0.000 2.186 227 F HA -0.156 4.376 4.527 0.008 0.000 0.299 227 F C 1.469 177.387 175.800 0.196 0.000 1.090 227 F CA 1.142 59.211 58.000 0.114 0.000 1.307 227 F CB -0.356 38.675 39.000 0.052 0.000 1.019 227 F HN 0.051 nan 8.300 nan 0.000 0.489 228 D N 0.279 120.772 120.400 0.154 0.000 2.104 228 D HA -0.162 4.482 4.640 0.008 0.000 0.194 228 D C 2.382 178.728 176.300 0.077 0.000 0.994 228 D CA 1.559 55.587 54.000 0.046 0.000 0.830 228 D CB -0.463 40.387 40.800 0.083 0.000 0.959 228 D HN 0.317 nan 8.370 nan 0.000 0.452 229 A N -0.034 122.853 122.820 0.112 0.000 1.908 229 A HA -0.191 4.134 4.320 0.008 0.000 0.218 229 A C 2.203 179.867 177.584 0.134 0.000 1.181 229 A CA 1.610 53.698 52.037 0.085 0.000 0.627 229 A CB -1.301 17.737 19.000 0.064 0.000 0.818 229 A HN 0.459 nan 8.150 nan 0.000 0.445 230 W N 0.488 121.815 121.300 0.046 0.000 2.358 230 W HA -0.126 4.538 4.660 0.006 0.000 0.303 230 W C 1.676 178.215 176.519 0.032 0.000 1.208 230 W CA 1.804 59.195 57.345 0.077 0.000 1.274 230 W CB -0.246 29.333 29.460 0.199 0.000 1.138 230 W HN 0.247 nan 8.180 nan 0.000 0.515 231 L N 0.356 121.718 121.223 0.231 0.000 2.265 231 L HA -0.227 4.117 4.340 0.008 0.000 0.215 231 L C 2.365 179.170 176.870 -0.108 0.000 1.117 231 L CA 1.058 55.899 54.840 0.003 0.000 0.782 231 L CB -0.601 41.411 42.059 -0.078 0.000 0.914 231 L HN 0.077 nan 8.230 nan 0.000 0.441 232 M N -1.064 118.486 119.600 -0.082 0.000 2.374 232 M HA -0.152 4.333 4.480 0.008 0.000 0.264 232 M C 1.198 177.412 176.300 -0.142 0.000 1.067 232 M CA 1.539 56.782 55.300 -0.096 0.000 1.103 232 M CB 0.006 32.559 32.600 -0.078 0.000 1.402 232 M HN 0.209 nan 8.290 nan 0.000 0.444 233 E N -0.622 119.442 120.200 -0.228 0.000 2.601 233 E HA 0.198 4.552 4.350 0.008 0.000 0.219 233 E C -0.480 175.877 176.600 -0.405 0.000 0.964 233 E CA -0.103 56.139 56.400 -0.264 0.000 1.050 233 E CB 0.716 30.282 29.700 -0.223 0.000 1.068 233 E HN 0.403 nan 8.360 nan 0.000 0.496 234 N N 0.744 119.097 118.700 -0.578 0.000 2.235 234 N HA 0.425 5.169 4.740 0.008 0.000 0.293 234 N C -1.114 174.141 175.510 -0.426 0.000 1.083 234 N CA -0.360 52.266 53.050 -0.708 0.000 0.801 234 N CB 2.203 39.700 38.487 -1.651 0.000 1.559 234 N HN -0.045 nan 8.380 nan 0.000 0.472 235 A N 1.696 124.384 122.820 -0.219 0.000 2.286 235 A HA 0.637 4.962 4.320 0.008 0.000 0.286 235 A C 0.071 177.686 177.584 0.053 0.000 1.097 235 A CA -0.389 51.612 52.037 -0.059 0.000 0.821 235 A CB 0.455 19.439 19.000 -0.026 0.000 1.076 235 A HN 0.598 nan 8.150 nan 0.000 0.490 236 L N 1.266 122.557 121.223 0.114 0.000 2.375 236 L HA 0.408 4.752 4.340 0.008 0.000 0.268 236 L C -1.835 175.110 176.870 0.125 0.000 1.058 236 L CA -1.844 53.094 54.840 0.162 0.000 0.803 236 L CB 0.806 42.992 42.059 0.211 0.000 1.212 236 L HN 0.517 nan 8.230 nan 0.000 0.451 237 P HA 0.061 nan 4.420 nan 0.000 0.272 237 P C -0.560 176.898 177.300 0.263 0.000 1.240 237 P CA -0.473 62.700 63.100 0.123 0.000 0.791 237 P CB 0.600 32.321 31.700 0.035 0.000 0.978 238 S N 0.285 116.110 115.700 0.209 0.000 2.558 238 S HA 0.287 4.761 4.470 0.008 0.000 0.293 238 S C 1.379 176.133 174.600 0.257 0.000 1.292 238 S CA 0.952 59.266 58.200 0.189 0.000 1.063 238 S CB -1.139 62.133 63.200 0.121 0.000 0.831 238 S HN 0.937 nan 8.310 nan 0.000 0.499 239 G N 3.097 111.979 108.800 0.137 0.000 2.176 239 G HA2 -0.223 3.742 3.960 0.008 0.000 0.253 239 G HA3 -0.223 3.742 3.960 0.008 0.000 0.253 239 G C -0.053 174.695 174.900 -0.254 0.000 0.979 239 G CA 0.243 45.318 45.100 -0.041 0.000 0.641 239 G HN 0.670 nan 8.290 nan 0.000 0.530 240 F N 1.373 121.359 119.950 0.059 0.000 2.520 240 F HA 0.665 5.196 4.527 0.007 0.000 0.322 240 F C 0.354 176.198 175.800 0.073 0.000 1.103 240 F CA -0.469 57.573 58.000 0.070 0.000 0.926 240 F CB 1.812 40.868 39.000 0.093 0.000 1.154 240 F HN 0.334 nan 8.300 nan 0.000 0.453 241 E N 0.588 120.915 120.200 0.212 0.000 2.429 241 E HA 0.708 5.063 4.350 0.008 0.000 0.276 241 E C -1.982 174.705 176.600 0.146 0.000 0.953 241 E CA -1.098 55.397 56.400 0.159 0.000 0.787 241 E CB 2.353 32.119 29.700 0.110 0.000 1.307 241 E HN 0.278 nan 8.360 nan 0.000 0.458 242 V N 1.218 121.205 119.914 0.122 0.000 2.427 242 V HA 0.485 4.610 4.120 0.008 0.000 0.286 242 V C 0.846 177.010 176.094 0.117 0.000 1.034 242 V CA -0.120 62.238 62.300 0.096 0.000 0.893 242 V CB 1.167 33.013 31.823 0.038 0.000 0.982 242 V HN 0.801 nan 8.190 nan 0.000 0.452 243 G N 3.383 112.225 108.800 0.068 0.000 2.636 243 G HA2 0.491 4.456 3.960 0.008 0.000 0.246 243 G HA3 0.491 4.456 3.960 0.008 0.000 0.246 243 G C -0.798 174.171 174.900 0.115 0.000 1.216 243 G CA -0.098 45.009 45.100 0.011 0.000 0.854 243 G HN 0.817 nan 8.290 nan 0.000 0.572 244 F N -1.830 118.129 119.950 0.016 0.000 2.599 244 F HA 0.535 5.064 4.527 0.003 0.000 0.311 244 F C -0.885 174.924 175.800 0.015 0.000 1.076 244 F CA -1.860 56.142 58.000 0.004 0.000 0.937 244 F CB 1.037 40.019 39.000 -0.029 0.000 1.282 244 F HN 0.266 nan 8.300 nan 0.000 0.460 245 D N 1.456 121.970 120.400 0.190 0.000 2.487 245 D HA 0.402 5.047 4.640 0.008 0.000 0.243 245 D C 1.125 177.498 176.300 0.121 0.000 1.154 245 D CA 2.041 56.104 54.000 0.104 0.000 0.876 245 D CB 0.939 41.804 40.800 0.108 0.000 1.161 245 D HN 1.098 nan 8.370 nan 0.000 0.478 246 G N 2.550 111.356 108.800 0.011 0.000 2.195 246 G HA2 -0.313 3.651 3.960 0.008 0.000 0.246 246 G HA3 -0.313 3.651 3.960 0.008 0.000 0.246 246 G C 0.542 175.375 174.900 -0.112 0.000 0.984 246 G CA 0.128 45.238 45.100 0.017 0.000 0.633 246 G HN 0.567 nan 8.290 nan 0.000 0.525 247 M N 1.501 120.790 119.600 -0.517 0.000 2.260 247 M HA 0.366 4.850 4.480 0.008 0.000 0.348 247 M C 0.286 176.424 176.300 -0.271 0.000 1.342 247 M CA 0.613 55.441 55.300 -0.788 0.000 1.040 247 M CB 0.397 32.229 32.600 -1.279 0.000 1.810 247 M HN 0.344 nan 8.290 nan 0.000 0.453 248 E N 5.139 125.263 120.200 -0.126 0.000 2.179 248 E HA 0.507 4.861 4.350 0.008 0.000 0.275 248 E C -1.591 174.998 176.600 -0.018 0.000 0.945 248 E CA -0.627 55.753 56.400 -0.033 0.000 0.792 248 E CB 1.218 30.925 29.700 0.012 0.000 1.125 248 E HN 0.735 nan 8.360 nan 0.000 0.397 249 I N 3.753 124.326 120.570 0.006 0.000 2.410 249 I HA 0.460 4.634 4.170 0.008 0.000 0.286 249 I C 0.354 176.494 176.117 0.038 0.000 1.009 249 I CA -0.529 60.783 61.300 0.020 0.000 1.111 249 I CB 1.834 39.851 38.000 0.028 0.000 1.262 249 I HN 0.535 nan 8.210 nan 0.000 0.443 250 G N 0.000 108.824 108.800 0.040 0.000 5.446 250 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 250 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 250 G CA 0.000 45.130 45.100 0.050 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925