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 2op3_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.073 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.105 42.059 0.077 0.000 0.961 2 P HA 0.162 nan 4.420 nan 0.000 0.269 2 P C -0.235 177.144 177.300 0.130 0.000 1.215 2 P CA -0.270 62.863 63.100 0.054 0.000 0.780 2 P CB 0.715 32.401 31.700 -0.023 0.000 0.898 3 D N -0.686 119.748 120.400 0.057 0.000 2.219 3 D HA -0.019 4.620 4.640 -0.001 0.000 0.205 3 D C 0.024 176.388 176.300 0.107 0.000 0.970 3 D CA 1.282 55.326 54.000 0.073 0.000 0.851 3 D CB 0.164 40.961 40.800 -0.005 0.000 0.943 3 D HN 0.247 nan 8.370 nan 0.000 0.488 4 S N -0.763 114.889 115.700 -0.080 0.000 2.540 4 S HA 0.571 5.040 4.470 -0.001 0.000 0.275 4 S C -0.707 173.566 174.600 -0.544 0.000 1.123 4 S CA -0.798 57.206 58.200 -0.328 0.000 0.907 4 S CB 3.107 66.186 63.200 -0.202 0.000 1.081 4 S HN -0.189 nan 8.310 nan 0.000 0.476 5 V N 2.045 121.448 119.914 -0.851 0.000 2.760 5 V HA 0.630 4.749 4.120 -0.001 0.000 0.309 5 V C -1.404 174.443 176.094 -0.412 0.000 1.077 5 V CA -0.626 61.273 62.300 -0.669 0.000 0.910 5 V CB 2.205 33.557 31.823 -0.784 0.000 1.008 5 V HN 0.908 nan 8.190 nan 0.000 0.424 6 D N 2.218 122.419 120.400 -0.331 0.000 2.386 6 D HA 0.273 4.912 4.640 -0.001 0.000 0.247 6 D C 0.053 176.258 176.300 -0.158 0.000 1.336 6 D CA -0.455 53.457 54.000 -0.147 0.000 0.976 6 D CB 1.123 41.865 40.800 -0.097 0.000 1.257 6 D HN 0.482 nan 8.370 nan 0.000 0.570 7 W N 2.601 123.893 121.300 -0.014 0.000 2.468 7 W HA 0.005 4.665 4.660 -0.001 0.000 0.262 7 W C 2.099 178.623 176.519 0.009 0.000 1.241 7 W CA 0.163 57.510 57.345 0.004 0.000 1.232 7 W CB 0.143 29.622 29.460 0.031 0.000 1.124 7 W HN 0.322 nan 8.180 nan 0.000 0.597 8 R N 0.273 120.872 120.500 0.164 0.000 2.115 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 8 R C 1.630 177.954 176.300 0.041 0.000 1.111 8 R CA 1.444 57.600 56.100 0.094 0.000 0.976 8 R CB -0.445 29.863 30.300 0.014 0.000 0.870 8 R HN 0.328 nan 8.270 nan 0.000 0.445 9 E N 0.691 120.882 120.200 -0.015 0.000 2.338 9 E HA -0.138 4.211 4.350 -0.001 0.000 0.197 9 E C 1.057 177.636 176.600 -0.034 0.000 1.007 9 E CA 0.833 57.206 56.400 -0.045 0.000 0.849 9 E CB 0.145 29.788 29.700 -0.095 0.000 0.774 9 E HN 0.320 nan 8.360 nan 0.000 0.506 10 K N -0.415 119.981 120.400 -0.007 0.000 2.374 10 K HA 0.134 4.454 4.320 -0.001 0.000 0.196 10 K C 0.814 177.478 176.600 0.107 0.000 1.023 10 K CA 0.405 56.709 56.287 0.028 0.000 1.103 10 K CB 0.982 33.480 32.500 -0.004 0.000 0.848 10 K HN 0.152 nan 8.250 nan 0.000 0.528 11 G N 1.024 109.885 108.800 0.102 0.000 2.160 11 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.251 11 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.251 11 G C 0.550 175.528 174.900 0.130 0.000 1.008 11 G CA 0.237 45.397 45.100 0.100 0.000 0.724 11 G HN 0.429 nan 8.290 nan 0.000 0.514 12 C N -0.050 119.364 119.300 0.190 0.000 2.974 12 C HA 0.564 5.023 4.460 -0.001 0.000 0.282 12 C C 0.941 176.014 174.990 0.139 0.000 1.292 12 C CA -0.087 59.038 59.018 0.178 0.000 1.710 12 C CB -0.438 27.470 27.740 0.280 0.000 2.036 12 C HN 0.407 nan 8.230 nan 0.000 0.629 13 V N 1.635 121.640 119.914 0.151 0.000 2.531 13 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 13 V C 0.503 176.678 176.094 0.134 0.000 1.034 13 V CA -0.260 62.130 62.300 0.151 0.000 0.865 13 V CB 1.899 33.850 31.823 0.214 0.000 0.995 13 V HN 0.446 nan 8.190 nan 0.000 0.424 14 T N 1.495 116.117 114.554 0.113 0.000 2.770 14 T HA 0.500 4.850 4.350 -0.001 0.000 0.281 14 T C 0.073 174.842 174.700 0.115 0.000 0.981 14 T CA -0.716 61.443 62.100 0.099 0.000 0.955 14 T CB 0.661 69.576 68.868 0.078 0.000 1.060 14 T HN 0.601 nan 8.240 nan 0.000 0.531 15 E N 0.259 120.517 120.200 0.098 0.000 2.437 15 E HA 0.315 4.664 4.350 -0.001 0.000 0.263 15 E C -0.275 176.370 176.600 0.074 0.000 1.030 15 E CA -0.276 56.187 56.400 0.104 0.000 0.934 15 E CB -0.052 29.703 29.700 0.091 0.000 0.943 15 E HN 0.466 nan 8.360 nan 0.000 0.444 16 V N 3.535 123.494 119.914 0.076 0.000 2.655 16 V HA -0.004 4.116 4.120 -0.001 0.000 0.300 16 V C 0.493 176.564 176.094 -0.038 0.000 1.044 16 V CA 0.098 62.386 62.300 -0.019 0.000 1.095 16 V CB 0.293 32.112 31.823 -0.006 0.000 0.952 16 V HN 0.490 nan 8.190 nan 0.000 0.485 17 K N 3.507 123.793 120.400 -0.190 0.000 2.139 17 K HA 0.440 4.759 4.320 -0.001 0.000 0.243 17 K C -0.891 175.500 176.600 -0.348 0.000 0.983 17 K CA -0.739 55.366 56.287 -0.304 0.000 0.890 17 K CB 1.601 33.743 32.500 -0.597 0.000 1.090 17 K HN 0.602 nan 8.250 nan 0.000 0.445 18 Y N 2.120 122.175 120.300 -0.408 0.000 2.338 18 Y HA 0.079 4.629 4.550 -0.001 0.000 0.328 18 Y C 1.244 177.011 175.900 -0.222 0.000 0.965 18 Y CA -0.365 57.580 58.100 -0.258 0.000 1.208 18 Y CB 1.081 39.465 38.460 -0.126 0.000 1.132 18 Y HN 0.614 nan 8.280 nan 0.000 0.469 19 Q N 4.428 123.875 119.800 -0.589 0.000 2.311 19 Q HA 0.264 4.603 4.340 -0.001 0.000 0.203 19 Q C 1.175 177.089 176.000 -0.144 0.000 0.954 19 Q CA 0.715 56.388 55.803 -0.217 0.000 0.885 19 Q CB 0.163 28.881 28.738 -0.033 0.000 0.963 19 Q HN 0.938 nan 8.270 nan 0.000 0.471 20 G N 1.733 110.031 108.800 -0.837 0.000 2.547 20 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.271 20 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.271 20 G C 0.604 175.357 174.900 -0.245 0.000 1.209 20 G CA 0.942 45.705 45.100 -0.561 0.000 0.959 20 G HN 0.761 nan 8.290 nan 0.000 0.563 21 S N -1.372 114.274 115.700 -0.091 0.000 2.607 21 S HA 0.255 4.724 4.470 -0.001 0.000 0.224 21 S C 1.163 175.755 174.600 -0.014 0.000 0.969 21 S CA 1.095 59.261 58.200 -0.057 0.000 0.927 21 S CB -0.426 62.757 63.200 -0.029 0.000 0.772 21 S HN 1.674 nan 8.310 nan 0.000 0.533 22 c N 2.764 121.381 118.600 0.028 0.000 2.307 22 c HA 0.755 5.324 4.570 -0.001 0.000 0.340 22 c C 1.337 175.507 174.090 0.134 0.000 1.275 22 c CA -0.642 55.738 56.329 0.084 0.000 1.811 22 c CB -0.484 42.090 42.510 0.107 0.000 2.372 22 c HN 0.550 nan 8.230 nan 0.000 0.531 23 G N 4.738 113.621 108.800 0.138 0.000 3.197 23 G HA2 0.415 4.375 3.960 -0.001 0.000 0.257 23 G HA3 0.415 4.375 3.960 -0.001 0.000 0.257 23 G C 0.736 175.791 174.900 0.258 0.000 0.835 23 G CA 0.436 45.650 45.100 0.189 0.000 2.001 23 G HN 1.301 nan 8.290 nan 0.000 0.625 24 A N 0.208 123.130 122.820 0.171 0.000 2.460 24 A HA 0.220 4.539 4.320 -0.001 0.000 0.258 24 A C 2.231 179.676 177.584 -0.233 0.000 1.300 24 A CA 0.548 52.504 52.037 -0.135 0.000 0.913 24 A CB -0.817 18.102 19.000 -0.135 0.000 1.031 24 A HN 0.930 nan 8.150 nan 0.000 0.512 25 C N -0.902 118.427 119.300 0.048 0.000 2.391 25 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 25 C C 2.541 177.440 174.990 -0.153 0.000 1.217 25 C CA 1.019 60.019 59.018 -0.031 0.000 1.766 25 C CB -1.984 25.667 27.740 -0.148 0.000 2.046 25 C HN 0.868 nan 8.230 nan 0.000 0.475 26 W N 2.771 123.970 121.300 -0.168 0.000 2.338 26 W HA -0.046 4.613 4.660 -0.002 0.000 0.304 26 W C 2.253 178.630 176.519 -0.236 0.000 1.212 26 W CA 1.662 58.876 57.345 -0.218 0.000 1.264 26 W CB -1.653 27.666 29.460 -0.236 0.000 1.142 26 W HN 0.505 nan 8.180 nan 0.000 0.512 27 A N 0.768 122.825 122.820 -1.272 0.000 1.897 27 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 27 A C 1.901 179.036 177.584 -0.749 0.000 1.181 27 A CA 1.450 52.738 52.037 -1.248 0.000 0.620 27 A CB -1.364 16.632 19.000 -1.673 0.000 0.821 27 A HN 0.184 nan 8.150 nan 0.000 0.443 28 F N 0.210 119.855 119.950 -0.508 0.000 2.134 28 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 28 F C 2.965 178.615 175.800 -0.250 0.000 1.097 28 F CA 1.439 59.226 58.000 -0.355 0.000 1.264 28 F CB -0.631 38.157 39.000 -0.353 0.000 1.001 28 F HN 0.261 nan 8.300 nan 0.000 0.479 29 S N -0.080 115.573 115.700 -0.079 0.000 2.359 29 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 29 S C 2.323 176.910 174.600 -0.022 0.000 1.035 29 S CA 1.311 59.472 58.200 -0.064 0.000 1.018 29 S CB -0.591 62.552 63.200 -0.095 0.000 0.876 29 S HN 0.302 nan 8.310 nan 0.000 0.448 30 A N 1.264 124.016 122.820 -0.114 0.000 1.873 30 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 30 A C 2.474 180.132 177.584 0.123 0.000 1.186 30 A CA 1.996 53.989 52.037 -0.073 0.000 0.616 30 A CB -1.279 17.479 19.000 -0.403 0.000 0.823 30 A HN 0.976 nan 8.150 nan 0.000 0.442 31 V N -1.681 118.212 119.914 -0.035 0.000 2.407 31 V HA -0.035 4.084 4.120 -0.001 0.000 0.248 31 V C 2.342 178.461 176.094 0.042 0.000 1.055 31 V CA 2.012 64.310 62.300 -0.004 0.000 1.049 31 V CB -1.789 29.978 31.823 -0.094 0.000 0.662 31 V HN 0.406 nan 8.190 nan 0.000 0.455 32 G N 0.094 108.918 108.800 0.041 0.000 2.418 32 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 32 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 32 G C 1.732 176.658 174.900 0.044 0.000 1.158 32 G CA 1.243 46.371 45.100 0.046 0.000 0.771 32 G HN 0.884 nan 8.290 nan 0.000 0.545 33 A N 0.206 123.078 122.820 0.087 0.000 1.933 33 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 33 A C 2.322 179.908 177.584 0.003 0.000 1.175 33 A CA 1.571 53.644 52.037 0.059 0.000 0.628 33 A CB -0.364 18.745 19.000 0.183 0.000 0.814 33 A HN 0.395 nan 8.150 nan 0.000 0.444 34 L N -0.071 121.189 121.223 0.060 0.000 2.156 34 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 34 L C 2.084 178.957 176.870 0.004 0.000 1.095 34 L CA 1.924 56.773 54.840 0.014 0.000 0.770 34 L CB -0.573 41.528 42.059 0.070 0.000 0.914 34 L HN 0.495 nan 8.230 nan 0.000 0.439 35 E N -0.467 119.744 120.200 0.018 0.000 2.085 35 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 35 E C 2.192 178.790 176.600 -0.002 0.000 0.994 35 E CA 1.317 57.728 56.400 0.019 0.000 0.801 35 E CB -0.285 29.435 29.700 0.033 0.000 0.743 35 E HN 0.637 nan 8.360 nan 0.000 0.453 36 A N 0.990 123.785 122.820 -0.041 0.000 1.902 36 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 36 A C 2.097 179.620 177.584 -0.102 0.000 1.181 36 A CA 1.151 53.130 52.037 -0.096 0.000 0.623 36 A CB -0.266 18.588 19.000 -0.243 0.000 0.818 36 A HN 0.102 nan 8.150 nan 0.000 0.443 37 Q N -0.862 118.878 119.800 -0.101 0.000 2.119 37 Q HA -0.127 4.212 4.340 -0.001 0.000 0.201 37 Q C 2.076 178.060 176.000 -0.026 0.000 0.972 37 Q CA 1.264 57.023 55.803 -0.075 0.000 0.847 37 Q CB -0.681 28.015 28.738 -0.069 0.000 0.903 37 Q HN 0.586 nan 8.270 nan 0.000 0.433 38 L N 1.361 122.577 121.223 -0.011 0.000 2.046 38 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 38 L C 2.255 179.138 176.870 0.021 0.000 1.077 38 L CA 1.899 56.746 54.840 0.011 0.000 0.747 38 L CB -0.502 41.571 42.059 0.022 0.000 0.896 38 L HN 0.011 nan 8.230 nan 0.000 0.432 39 K N -0.252 120.162 120.400 0.024 0.000 2.026 39 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 39 K C 1.993 178.622 176.600 0.048 0.000 1.048 39 K CA 1.848 58.161 56.287 0.042 0.000 0.929 39 K CB -0.626 31.909 32.500 0.058 0.000 0.713 39 K HN 0.428 nan 8.250 nan 0.000 0.439 40 L N 0.286 121.533 121.223 0.041 0.000 2.079 40 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 40 L C 2.426 179.321 176.870 0.041 0.000 1.081 40 L CA 1.529 56.401 54.840 0.054 0.000 0.752 40 L CB -0.410 41.672 42.059 0.038 0.000 0.896 40 L HN 0.191 nan 8.230 nan 0.000 0.433 41 K N -0.026 120.391 120.400 0.027 0.000 2.098 41 K HA -0.094 4.225 4.320 -0.001 0.000 0.203 41 K C 1.891 178.507 176.600 0.028 0.000 1.051 41 K CA 1.808 58.109 56.287 0.025 0.000 0.957 41 K CB -0.065 32.446 32.500 0.018 0.000 0.738 41 K HN 0.312 nan 8.250 nan 0.000 0.447 42 T N -4.617 109.955 114.554 0.030 0.000 2.985 42 T HA 0.280 4.629 4.350 -0.001 0.000 0.254 42 T C 1.307 176.027 174.700 0.033 0.000 1.021 42 T CA 0.378 62.496 62.100 0.030 0.000 0.957 42 T CB 0.493 69.380 68.868 0.031 0.000 1.047 42 T HN 0.322 nan 8.240 nan 0.000 0.511 43 G N 1.810 110.633 108.800 0.038 0.000 2.184 43 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.264 43 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.264 43 G C -0.094 174.830 174.900 0.041 0.000 0.975 43 G CA 0.152 45.277 45.100 0.041 0.000 0.642 43 G HN 0.617 nan 8.290 nan 0.000 0.536 44 K N -0.089 120.335 120.400 0.040 0.000 2.206 44 K HA 0.629 4.949 4.320 -0.001 0.000 0.264 44 K C -0.482 176.145 176.600 0.045 0.000 0.967 44 K CA -1.106 55.206 56.287 0.041 0.000 0.844 44 K CB 2.155 34.679 32.500 0.039 0.000 1.099 44 K HN 0.211 nan 8.250 nan 0.000 0.441 45 L N 3.738 124.990 121.223 0.048 0.000 2.255 45 L HA 0.323 4.662 4.340 -0.001 0.000 0.289 45 L C -1.115 175.785 176.870 0.050 0.000 1.046 45 L CA -0.416 54.455 54.840 0.052 0.000 0.816 45 L CB 1.008 43.102 42.059 0.059 0.000 1.197 45 L HN 0.296 nan 8.230 nan 0.000 0.427 46 V N 3.907 123.851 119.914 0.049 0.000 2.569 46 V HA 0.396 4.515 4.120 -0.001 0.000 0.301 46 V C 0.089 176.212 176.094 0.049 0.000 1.044 46 V CA -0.713 61.617 62.300 0.049 0.000 0.874 46 V CB 1.912 33.764 31.823 0.049 0.000 1.002 46 V HN 0.765 nan 8.190 nan 0.000 0.424 47 S N 5.623 121.354 115.700 0.052 0.000 2.516 47 S HA 0.465 4.935 4.470 -0.001 0.000 0.282 47 S C -0.087 174.538 174.600 0.043 0.000 1.286 47 S CA -0.168 58.062 58.200 0.051 0.000 1.066 47 S CB 0.103 63.339 63.200 0.060 0.000 0.884 47 S HN 0.459 nan 8.310 nan 0.000 0.491 48 L N 2.002 123.242 121.223 0.029 0.000 2.358 48 L HA 0.449 4.788 4.340 -0.001 0.000 0.268 48 L C 0.771 177.620 176.870 -0.035 0.000 1.032 48 L CA -0.673 54.176 54.840 0.014 0.000 0.805 48 L CB 1.202 43.272 42.059 0.018 0.000 1.253 48 L HN 0.491 nan 8.230 nan 0.000 0.452 49 S N 0.576 116.245 115.700 -0.052 0.000 2.416 49 S HA 0.259 4.728 4.470 -0.001 0.000 0.302 49 S C 0.995 175.417 174.600 -0.296 0.000 1.120 49 S CA -0.163 57.950 58.200 -0.144 0.000 1.067 49 S CB 0.710 63.812 63.200 -0.163 0.000 1.057 49 S HN 0.678 nan 8.310 nan 0.000 0.518 50 A N 4.450 127.032 122.820 -0.397 0.000 1.972 50 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 50 A C 2.067 179.322 177.584 -0.549 0.000 1.169 50 A CA 1.750 53.375 52.037 -0.688 0.000 0.635 50 A CB -0.679 17.477 19.000 -1.406 0.000 0.810 50 A HN 0.762 nan 8.150 nan 0.000 0.446 51 Q N 0.360 119.948 119.800 -0.352 0.000 2.124 51 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 51 Q C 1.990 177.617 176.000 -0.622 0.000 0.977 51 Q CA 1.839 57.443 55.803 -0.333 0.000 0.850 51 Q CB -0.395 28.238 28.738 -0.175 0.000 0.901 51 Q HN 0.671 nan 8.270 nan 0.000 0.429 52 N N -0.195 117.931 118.700 -0.957 0.000 2.094 52 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 52 N C 1.533 176.798 175.510 -0.408 0.000 1.023 52 N CA 1.525 54.095 53.050 -0.800 0.000 0.857 52 N CB -0.231 37.982 38.487 -0.457 0.000 1.013 52 N HN 0.380 nan 8.380 nan 0.000 0.426 53 L N -0.293 120.681 121.223 -0.415 0.000 2.027 53 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 53 L C 2.432 179.130 176.870 -0.287 0.000 1.074 53 L CA 0.637 55.230 54.840 -0.411 0.000 0.745 53 L CB -0.549 41.218 42.059 -0.486 0.000 0.898 53 L HN -0.028 nan 8.230 nan 0.000 0.433 54 V N 0.210 119.923 119.914 -0.335 0.000 2.282 54 V HA -0.336 3.783 4.120 -0.001 0.000 0.249 54 V C 2.006 178.090 176.094 -0.015 0.000 1.057 54 V CA 2.165 64.405 62.300 -0.100 0.000 1.032 54 V CB -0.500 31.241 31.823 -0.135 0.000 0.645 54 V HN 0.469 nan 8.190 nan 0.000 0.447 55 D N -1.534 118.820 120.400 -0.076 0.000 2.249 55 D HA -0.038 4.602 4.640 -0.001 0.000 0.205 55 D C 1.836 178.129 176.300 -0.013 0.000 0.962 55 D CA 1.296 55.301 54.000 0.007 0.000 0.860 55 D CB -0.023 40.848 40.800 0.118 0.000 0.955 55 D HN 0.516 nan 8.370 nan 0.000 0.505 56 c N -0.828 117.682 118.600 -0.150 0.000 2.800 56 c HA 0.217 4.787 4.570 -0.001 0.000 0.379 56 c C 1.397 175.179 174.090 -0.513 0.000 1.304 56 c CA -0.515 55.666 56.329 -0.247 0.000 1.960 56 c CB -0.029 42.347 42.510 -0.223 0.000 2.599 56 c HN 0.117 nan 8.230 nan 0.000 0.578 57 S N 2.077 117.374 115.700 -0.672 0.000 3.729 57 S HA 0.342 4.811 4.470 -0.001 0.000 0.235 57 S C 0.673 175.244 174.600 -0.049 0.000 1.367 57 S CA 0.131 58.002 58.200 -0.547 0.000 0.907 57 S CB -0.530 62.325 63.200 -0.575 0.000 1.471 57 S HN 0.715 nan 8.310 nan 0.000 0.476 58 T N 1.745 116.348 114.554 0.081 0.000 2.121 58 T HA 0.408 4.757 4.350 -0.001 0.000 0.197 58 T C 1.090 175.830 174.700 0.067 0.000 0.822 58 T CA -0.325 61.808 62.100 0.056 0.000 1.195 58 T CB -0.429 68.461 68.868 0.037 0.000 3.009 58 T HN 0.275 nan 8.240 nan 0.000 0.449 59 E N 1.009 121.226 120.200 0.027 0.000 2.118 59 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 59 E C 2.095 178.665 176.600 -0.050 0.000 0.992 59 E CA 1.147 57.540 56.400 -0.012 0.000 0.804 59 E CB -0.339 29.351 29.700 -0.018 0.000 0.741 59 E HN 0.515 nan 8.360 nan 0.000 0.458 60 K N -0.507 119.848 120.400 -0.076 0.000 2.280 60 K HA -0.118 4.201 4.320 -0.001 0.000 0.202 60 K C 0.817 177.115 176.600 -0.505 0.000 1.047 60 K CA 0.940 57.059 56.287 -0.279 0.000 0.942 60 K CB 0.004 32.306 32.500 -0.331 0.000 0.739 60 K HN 0.284 nan 8.250 nan 0.000 0.457 61 Y N -0.567 119.714 120.300 -0.032 0.000 2.485 61 Y HA 0.181 4.730 4.550 -0.001 0.000 0.260 61 Y C 1.316 177.179 175.900 -0.063 0.000 1.173 61 Y CA 0.084 58.156 58.100 -0.047 0.000 1.252 61 Y CB 1.013 39.455 38.460 -0.031 0.000 1.123 61 Y HN 0.169 nan 8.280 nan 0.000 0.524 62 G N 0.465 109.270 108.800 0.010 0.000 2.155 62 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 62 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 62 G C -0.037 174.882 174.900 0.032 0.000 0.983 62 G CA 0.087 45.216 45.100 0.048 0.000 0.676 62 G HN 0.307 nan 8.290 nan 0.000 0.528 63 N N -0.131 118.516 118.700 -0.088 0.000 2.482 63 N HA 0.604 5.343 4.740 -0.001 0.000 0.279 63 N C 0.618 175.985 175.510 -0.238 0.000 1.182 63 N CA -0.327 52.513 53.050 -0.349 0.000 0.969 63 N CB 1.060 39.187 38.487 -0.600 0.000 1.201 63 N HN 0.271 nan 8.380 nan 0.000 0.523 64 K N 0.227 120.451 120.400 -0.293 0.000 2.706 64 K HA 0.259 4.579 4.320 -0.001 0.000 0.203 64 K C 0.720 177.310 176.600 -0.017 0.000 1.102 64 K CA -0.282 55.928 56.287 -0.128 0.000 1.058 64 K CB 0.607 33.023 32.500 -0.141 0.000 0.779 64 K HN 0.806 nan 8.250 nan 0.000 0.483 65 G N 1.275 110.140 108.800 0.107 0.000 2.629 65 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.313 65 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.313 65 G C 1.056 176.142 174.900 0.310 0.000 1.217 65 G CA 0.512 45.775 45.100 0.271 0.000 0.994 65 G HN 0.356 nan 8.290 nan 0.000 0.549 66 c N 1.609 120.306 118.600 0.162 0.000 2.491 66 c HA 0.167 4.736 4.570 -0.001 0.000 0.277 66 c C 1.923 176.084 174.090 0.119 0.000 1.455 66 c CA 0.943 57.358 56.329 0.142 0.000 1.758 66 c CB -1.268 41.284 42.510 0.071 0.000 1.745 66 c HN 0.541 nan 8.230 nan 0.000 0.558 67 N N 0.655 119.400 118.700 0.076 0.000 2.279 67 N HA 0.308 5.047 4.740 -0.001 0.000 0.226 67 N C 0.645 176.125 175.510 -0.051 0.000 1.126 67 N CA 0.815 53.873 53.050 0.013 0.000 0.846 67 N CB 0.532 39.005 38.487 -0.022 0.000 1.050 67 N HN 0.612 nan 8.380 nan 0.000 0.502 68 G N -1.166 107.628 108.800 -0.010 0.000 2.612 68 G HA2 0.301 4.261 3.960 -0.001 0.000 0.686 68 G HA3 0.301 4.261 3.960 -0.001 0.000 0.686 68 G C -0.381 173.966 174.900 -0.923 0.000 1.274 68 G CA -0.592 44.353 45.100 -0.257 0.000 0.849 68 G HN 0.512 nan 8.290 nan 0.000 0.595 69 G N -1.696 106.223 108.800 -1.468 0.000 2.340 69 G HA2 0.694 4.653 3.960 -0.001 0.000 0.299 69 G HA3 0.694 4.653 3.960 -0.001 0.000 0.299 69 G C -1.578 172.562 174.900 -1.267 0.000 1.291 69 G CA -0.395 43.590 45.100 -1.858 0.000 0.841 69 G HN 1.192 nan 8.290 nan 0.000 0.500 70 F N 0.197 119.730 119.950 -0.696 0.000 2.495 70 F HA 0.539 5.065 4.527 -0.001 0.000 0.327 70 F C 1.425 177.098 175.800 -0.213 0.000 1.103 70 F CA -0.889 56.912 58.000 -0.332 0.000 0.949 70 F CB 2.306 41.126 39.000 -0.299 0.000 1.142 70 F HN 0.295 nan 8.300 nan 0.000 0.457 71 M N 0.495 120.073 119.600 -0.036 0.000 2.159 71 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 71 M C 2.267 178.111 176.300 -0.761 0.000 1.063 71 M CA 1.992 57.063 55.300 -0.383 0.000 1.110 71 M CB -0.905 31.478 32.600 -0.361 0.000 1.374 71 M HN 0.781 nan 8.290 nan 0.000 0.411 72 T N -2.666 111.642 114.554 -0.410 0.000 2.746 72 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 72 T C 1.887 176.248 174.700 -0.564 0.000 1.039 72 T CA 1.879 63.648 62.100 -0.551 0.000 1.142 72 T CB -1.320 67.368 68.868 -0.300 0.000 0.866 72 T HN 0.550 nan 8.240 nan 0.000 0.444 73 T N 0.059 114.451 114.554 -0.271 0.000 2.985 73 T HA 0.341 4.690 4.350 -0.001 0.000 0.266 73 T C 2.300 176.943 174.700 -0.094 0.000 1.076 73 T CA 0.784 62.831 62.100 -0.088 0.000 1.135 73 T CB -0.677 68.200 68.868 0.015 0.000 0.890 73 T HN 0.491 nan 8.240 nan 0.000 0.480 74 A N 1.435 124.160 122.820 -0.158 0.000 1.883 74 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 74 A C 1.960 179.473 177.584 -0.119 0.000 1.186 74 A CA 1.470 53.429 52.037 -0.129 0.000 0.624 74 A CB -1.150 17.794 19.000 -0.094 0.000 0.822 74 A HN 0.492 nan 8.150 nan 0.000 0.444 75 F N -0.258 119.602 119.950 -0.150 0.000 2.126 75 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 75 F C 2.547 178.293 175.800 -0.089 0.000 1.096 75 F CA 1.592 59.501 58.000 -0.152 0.000 1.255 75 F CB -1.115 37.727 39.000 -0.263 0.000 0.997 75 F HN 0.283 nan 8.300 nan 0.000 0.479 76 Q N -0.402 119.439 119.800 0.069 0.000 2.124 76 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 76 Q C 2.142 178.187 176.000 0.075 0.000 0.977 76 Q CA 1.626 57.541 55.803 0.187 0.000 0.850 76 Q CB -0.900 28.013 28.738 0.293 0.000 0.901 76 Q HN 0.539 nan 8.270 nan 0.000 0.429 77 Y N 0.133 120.226 120.300 -0.345 0.000 2.128 77 Y HA -0.221 4.329 4.550 -0.001 0.000 0.284 77 Y C 1.663 177.405 175.900 -0.264 0.000 1.154 77 Y CA 2.011 59.708 58.100 -0.671 0.000 1.149 77 Y CB -0.302 37.527 38.460 -1.053 0.000 0.976 77 Y HN 0.175 nan 8.280 nan 0.000 0.505 78 I N -0.056 120.333 120.570 -0.303 0.000 2.286 78 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 78 I C 2.337 178.304 176.117 -0.250 0.000 1.115 78 I CA 1.555 62.657 61.300 -0.330 0.000 1.392 78 I CB -0.437 37.545 38.000 -0.031 0.000 1.065 78 I HN 0.273 nan 8.210 nan 0.000 0.418 79 I N 0.703 121.212 120.570 -0.102 0.000 2.142 79 I HA -0.294 3.875 4.170 -0.001 0.000 0.240 79 I C 2.096 178.162 176.117 -0.086 0.000 1.078 79 I CA 1.460 62.733 61.300 -0.044 0.000 1.343 79 I CB -0.528 37.504 38.000 0.052 0.000 1.046 79 I HN 0.212 nan 8.210 nan 0.000 0.405 80 D N 0.520 120.869 120.400 -0.086 0.000 2.144 80 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 80 D C 1.833 178.041 176.300 -0.154 0.000 0.984 80 D CA 1.284 55.254 54.000 -0.051 0.000 0.834 80 D CB -0.488 40.363 40.800 0.085 0.000 0.955 80 D HN 0.255 nan 8.370 nan 0.000 0.465 81 N N 0.458 118.930 118.700 -0.379 0.000 2.463 81 N HA -0.074 4.665 4.740 -0.001 0.000 0.181 81 N C -0.213 175.106 175.510 -0.319 0.000 1.078 81 N CA 0.261 53.021 53.050 -0.484 0.000 0.902 81 N CB 0.086 37.920 38.487 -1.089 0.000 0.970 81 N HN -0.060 nan 8.380 nan 0.000 0.451 82 K N -1.637 118.631 120.400 -0.220 0.000 3.160 82 K HA -0.147 4.173 4.320 -0.001 0.000 0.280 82 K C -0.125 176.437 176.600 -0.064 0.000 1.154 82 K CA 0.492 56.719 56.287 -0.100 0.000 0.822 82 K CB -1.817 30.661 32.500 -0.036 0.000 1.239 82 K HN 0.450 nan 8.250 nan 0.000 0.489 83 G N -0.037 108.670 108.800 -0.155 0.000 2.328 83 G HA2 0.462 4.421 3.960 -0.001 0.000 0.299 83 G HA3 0.462 4.421 3.960 -0.001 0.000 0.299 83 G C -1.900 172.962 174.900 -0.062 0.000 1.435 83 G CA -0.647 44.445 45.100 -0.014 0.000 0.865 83 G HN 0.130 nan 8.290 nan 0.000 0.601 84 I N 0.222 120.880 120.570 0.146 0.000 2.686 84 I HA 0.463 4.632 4.170 -0.001 0.000 0.295 84 I C -1.112 175.194 176.117 0.315 0.000 1.114 84 I CA -0.990 60.448 61.300 0.230 0.000 1.038 84 I CB 2.073 40.142 38.000 0.116 0.000 1.238 84 I HN 0.474 nan 8.210 nan 0.000 0.420 85 D N 4.261 124.892 120.400 0.384 0.000 2.358 85 D HA 0.217 4.857 4.640 -0.001 0.000 0.244 85 D C -0.057 176.349 176.300 0.175 0.000 1.163 85 D CA 0.076 54.254 54.000 0.296 0.000 0.945 85 D CB 1.438 42.470 40.800 0.386 0.000 1.152 85 D HN 0.569 nan 8.370 nan 0.000 0.451 86 S N -0.297 115.488 115.700 0.142 0.000 2.579 86 S HA -0.026 4.444 4.470 -0.001 0.000 0.275 86 S C 0.921 175.566 174.600 0.075 0.000 1.345 86 S CA -0.499 57.754 58.200 0.088 0.000 1.031 86 S CB 1.224 64.464 63.200 0.067 0.000 0.892 86 S HN 0.434 nan 8.310 nan 0.000 0.529 87 D N 2.309 122.741 120.400 0.053 0.000 2.123 87 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 87 D C 2.045 178.380 176.300 0.059 0.000 0.992 87 D CA 1.800 55.834 54.000 0.056 0.000 0.833 87 D CB -0.477 40.357 40.800 0.057 0.000 0.954 87 D HN 0.733 nan 8.370 nan 0.000 0.455 88 A N -0.058 122.782 122.820 0.033 0.000 1.908 88 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 88 A C 2.332 179.881 177.584 -0.059 0.000 1.181 88 A CA 2.475 54.513 52.037 0.002 0.000 0.627 88 A CB -0.909 18.089 19.000 -0.003 0.000 0.818 88 A HN 0.404 nan 8.150 nan 0.000 0.445 89 S N -3.405 112.230 115.700 -0.109 0.000 2.470 89 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 89 S C 0.496 174.987 174.600 -0.182 0.000 1.006 89 S CA 0.730 58.721 58.200 -0.347 0.000 0.934 89 S CB -0.159 62.706 63.200 -0.559 0.000 0.778 89 S HN 0.531 nan 8.310 nan 0.000 0.517 90 Y N 3.105 123.331 120.300 -0.124 0.000 2.535 90 Y HA 0.510 5.059 4.550 -0.002 0.000 0.351 90 Y C -3.011 172.888 175.900 -0.003 0.000 1.050 90 Y CA -3.566 54.506 58.100 -0.047 0.000 1.168 90 Y CB 0.918 39.384 38.460 0.011 0.000 1.116 90 Y HN 0.133 nan 8.280 nan 0.000 0.654 91 P HA 0.071 nan 4.420 nan 0.000 0.274 91 P C -0.919 176.503 177.300 0.203 0.000 1.246 91 P CA -0.109 63.096 63.100 0.176 0.000 0.795 91 P CB 1.347 33.116 31.700 0.114 0.000 1.006 92 Y N 1.657 121.996 120.300 0.066 0.000 2.336 92 Y HA 0.162 4.711 4.550 -0.002 0.000 0.335 92 Y C 1.174 177.117 175.900 0.073 0.000 1.046 92 Y CA 0.355 58.486 58.100 0.052 0.000 1.198 92 Y CB 0.756 39.280 38.460 0.106 0.000 1.182 92 Y HN 0.180 nan 8.280 nan 0.000 0.502 93 K N 4.553 124.637 120.400 -0.526 0.000 2.402 93 K HA 0.319 4.639 4.320 -0.001 0.000 0.204 93 K C 0.530 176.811 176.600 -0.531 0.000 1.056 93 K CA 0.469 56.535 56.287 -0.367 0.000 1.069 93 K CB 0.465 32.865 32.500 -0.166 0.000 0.888 93 K HN 0.797 nan 8.250 nan 0.000 0.546 94 A N 2.308 124.446 122.820 -1.137 0.000 2.822 94 A HA -0.213 4.106 4.320 -0.001 0.000 0.287 94 A C 0.272 177.705 177.584 -0.252 0.000 1.479 94 A CA 1.669 53.332 52.037 -0.622 0.000 0.779 94 A CB -2.260 16.597 19.000 -0.237 0.000 1.022 94 A HN 0.551 nan 8.150 nan 0.000 0.532 95 M N -2.796 116.664 119.600 -0.234 0.000 2.682 95 M HA 0.656 5.135 4.480 -0.001 0.000 0.272 95 M C -1.584 174.672 176.300 -0.073 0.000 1.232 95 M CA -0.954 54.284 55.300 -0.104 0.000 0.849 95 M CB 1.137 33.689 32.600 -0.079 0.000 1.695 95 M HN 0.052 nan 8.290 nan 0.000 0.481 96 D N 2.758 123.143 120.400 -0.025 0.000 2.390 96 D HA 0.328 4.967 4.640 -0.001 0.000 0.249 96 D C -0.718 175.584 176.300 0.004 0.000 1.144 96 D CA 0.406 54.406 54.000 -0.001 0.000 0.880 96 D CB 1.119 41.927 40.800 0.014 0.000 1.182 96 D HN 0.554 nan 8.370 nan 0.000 0.451 97 Q N 0.515 120.329 119.800 0.024 0.000 2.528 97 Q HA 0.282 4.621 4.340 -0.001 0.000 0.289 97 Q C -0.193 175.843 176.000 0.060 0.000 1.091 97 Q CA -1.143 54.684 55.803 0.041 0.000 0.797 97 Q CB 2.441 31.215 28.738 0.061 0.000 1.466 97 Q HN 0.305 nan 8.270 nan 0.000 0.436 98 K N -0.020 120.413 120.400 0.056 0.000 2.414 98 K HA 0.113 4.432 4.320 -0.001 0.000 0.272 98 K C -0.228 176.437 176.600 0.107 0.000 0.993 98 K CA -0.402 55.924 56.287 0.065 0.000 0.964 98 K CB 0.807 33.335 32.500 0.046 0.000 0.925 98 K HN 0.644 nan 8.250 nan 0.000 0.487 99 c N 3.495 122.168 118.600 0.121 0.000 2.590 99 c HA 0.028 4.598 4.570 -0.001 0.000 0.411 99 c C 0.508 174.705 174.090 0.178 0.000 1.420 99 c CA 0.131 56.573 56.329 0.189 0.000 1.643 99 c CB -1.043 41.573 42.510 0.177 0.000 2.528 99 c HN 0.929 nan 8.230 nan 0.000 0.606 100 Q N 3.355 123.285 119.800 0.217 0.000 2.110 100 Q HA 0.137 4.476 4.340 -0.001 0.000 0.232 100 Q C -0.605 175.408 176.000 0.022 0.000 0.810 100 Q CA -0.329 55.462 55.803 -0.021 0.000 1.083 100 Q CB 0.374 28.921 28.738 -0.319 0.000 1.193 100 Q HN 0.886 nan 8.270 nan 0.000 0.471 101 Y N 1.969 122.422 120.300 0.255 0.000 2.810 101 Y HA -0.034 4.515 4.550 -0.002 0.000 0.332 101 Y C -0.326 175.667 175.900 0.156 0.000 1.243 101 Y CA 0.618 58.903 58.100 0.308 0.000 1.537 101 Y CB 0.456 39.108 38.460 0.321 0.000 1.265 101 Y HN 0.001 nan 8.280 nan 0.000 0.572 102 D N 3.361 123.341 120.400 -0.699 0.000 2.863 102 D HA 0.122 4.761 4.640 -0.001 0.000 0.245 102 D C 0.470 176.233 176.300 -0.894 0.000 1.211 102 D CA 0.127 53.759 54.000 -0.613 0.000 0.888 102 D CB 1.906 42.519 40.800 -0.313 0.000 1.483 102 D HN 0.645 nan 8.370 nan 0.000 0.533 103 S N 3.360 118.693 115.700 -0.612 0.000 2.442 103 S HA -0.232 4.237 4.470 -0.001 0.000 0.236 103 S C 1.579 176.052 174.600 -0.211 0.000 1.007 103 S CA 1.004 59.043 58.200 -0.270 0.000 0.965 103 S CB -0.290 62.906 63.200 -0.007 0.000 0.773 103 S HN 0.655 nan 8.310 nan 0.000 0.504 104 K N -0.149 120.053 120.400 -0.329 0.000 2.362 104 K HA -0.080 4.239 4.320 -0.001 0.000 0.200 104 K C 0.471 176.878 176.600 -0.323 0.000 1.046 104 K CA 0.973 57.045 56.287 -0.358 0.000 0.952 104 K CB -0.393 31.807 32.500 -0.501 0.000 0.753 104 K HN 0.483 nan 8.250 nan 0.000 0.466 105 Y N 1.578 121.813 120.300 -0.107 0.000 2.555 105 Y HA 0.275 4.825 4.550 -0.001 0.000 0.259 105 Y C 0.203 176.102 175.900 -0.002 0.000 1.179 105 Y CA -1.312 56.759 58.100 -0.049 0.000 1.230 105 Y CB -0.008 38.422 38.460 -0.050 0.000 1.146 105 Y HN -0.012 nan 8.280 nan 0.000 0.526 106 R N 1.172 121.740 120.500 0.114 0.000 2.502 106 R HA 0.206 4.545 4.340 -0.001 0.000 0.292 106 R C 0.751 177.133 176.300 0.136 0.000 0.998 106 R CA 0.804 56.999 56.100 0.157 0.000 1.056 106 R CB 0.583 30.971 30.300 0.146 0.000 0.939 106 R HN 0.329 nan 8.270 nan 0.000 0.411 107 A N 3.521 126.425 122.820 0.139 0.000 2.259 107 A HA 0.414 4.733 4.320 -0.001 0.000 0.213 107 A C -0.032 177.601 177.584 0.082 0.000 1.209 107 A CA 0.652 52.750 52.037 0.101 0.000 0.910 107 A CB 0.597 19.654 19.000 0.095 0.000 0.946 107 A HN 0.765 nan 8.150 nan 0.000 0.497 108 A N -1.010 121.862 122.820 0.087 0.000 2.610 108 A HA 0.687 5.006 4.320 -0.001 0.000 0.291 108 A C -0.277 177.341 177.584 0.057 0.000 1.086 108 A CA 0.197 52.271 52.037 0.062 0.000 0.677 108 A CB 0.450 19.481 19.000 0.052 0.000 1.278 108 A HN 0.750 nan 8.150 nan 0.000 0.414 109 T N -2.534 112.041 114.554 0.034 0.000 2.910 109 T HA 0.728 5.077 4.350 -0.001 0.000 0.287 109 T C -0.554 174.149 174.700 0.006 0.000 1.050 109 T CA -0.614 61.495 62.100 0.015 0.000 1.011 109 T CB 1.263 70.138 68.868 0.012 0.000 1.195 109 T HN 1.927 nan 8.240 nan 0.000 0.540 110 C N 1.230 120.528 119.300 -0.004 0.000 2.686 110 C HA 0.751 5.210 4.460 -0.001 0.000 0.318 110 C C 1.359 176.348 174.990 -0.002 0.000 1.160 110 C CA 0.214 59.229 59.018 -0.005 0.000 1.396 110 C CB 0.960 28.711 27.740 0.018 0.000 1.924 110 C HN 1.152 nan 8.230 nan 0.000 0.471 111 S N 2.790 118.485 115.700 -0.008 0.000 2.506 111 S HA 0.292 4.761 4.470 -0.001 0.000 0.219 111 S C 0.087 174.681 174.600 -0.009 0.000 1.031 111 S CA -0.010 58.186 58.200 -0.008 0.000 0.911 111 S CB -0.073 63.119 63.200 -0.013 0.000 0.812 111 S HN 0.977 nan 8.310 nan 0.000 0.497 112 K N -0.547 119.844 120.400 -0.015 0.000 2.685 112 K HA 0.489 4.808 4.320 -0.001 0.000 0.290 112 K C -1.895 174.678 176.600 -0.044 0.000 1.018 112 K CA -1.103 55.151 56.287 -0.056 0.000 0.860 112 K CB 0.651 33.083 32.500 -0.114 0.000 1.498 112 K HN 0.247 nan 8.250 nan 0.000 0.390 113 Y N -2.045 118.152 120.300 -0.171 0.000 2.615 113 Y HA 0.743 5.292 4.550 -0.002 0.000 0.341 113 Y C -1.381 174.346 175.900 -0.288 0.000 1.089 113 Y CA -0.959 56.965 58.100 -0.294 0.000 1.049 113 Y CB 2.243 40.597 38.460 -0.176 0.000 1.296 113 Y HN 0.564 nan 8.280 nan 0.000 0.470 114 T N 1.992 116.314 114.554 -0.387 0.000 2.879 114 T HA 0.363 4.712 4.350 -0.001 0.000 0.290 114 T C -1.415 173.191 174.700 -0.156 0.000 0.993 114 T CA -0.590 61.262 62.100 -0.413 0.000 0.975 114 T CB 1.475 69.918 68.868 -0.709 0.000 0.981 114 T HN 0.684 nan 8.240 nan 0.000 0.439 115 E N 2.997 123.196 120.200 -0.003 0.000 2.156 115 E HA 0.515 4.864 4.350 -0.001 0.000 0.279 115 E C -0.938 175.711 176.600 0.082 0.000 0.965 115 E CA -0.637 55.833 56.400 0.117 0.000 0.789 115 E CB 0.418 30.230 29.700 0.187 0.000 1.098 115 E HN 0.292 nan 8.360 nan 0.000 0.397 116 L N 6.440 127.725 121.223 0.103 0.000 2.453 116 L HA 0.383 4.722 4.340 -0.001 0.000 0.261 116 L C -1.871 175.037 176.870 0.063 0.000 1.179 116 L CA -1.654 53.237 54.840 0.085 0.000 0.813 116 L CB 0.094 42.203 42.059 0.084 0.000 1.110 116 L HN 0.608 nan 8.230 nan 0.000 0.466 117 P HA -0.055 nan 4.420 nan 0.000 0.271 117 P C -0.921 176.391 177.300 0.019 0.000 1.216 117 P CA -0.230 62.903 63.100 0.054 0.000 0.776 117 P CB 0.144 31.875 31.700 0.051 0.000 0.881 118 Y N 2.274 122.521 120.300 -0.088 0.000 2.729 118 Y HA 0.214 4.763 4.550 -0.002 0.000 0.331 118 Y C 1.679 177.501 175.900 -0.129 0.000 1.208 118 Y CA 1.920 59.907 58.100 -0.188 0.000 1.521 118 Y CB -0.467 37.864 38.460 -0.216 0.000 1.233 118 Y HN 0.854 nan 8.280 nan 0.000 0.539 119 G N 4.767 113.139 108.800 -0.713 0.000 2.179 119 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 119 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 119 G C 0.105 174.903 174.900 -0.170 0.000 0.977 119 G CA -0.112 44.688 45.100 -0.499 0.000 0.641 119 G HN 0.557 nan 8.290 nan 0.000 0.533 120 R N 0.808 121.242 120.500 -0.110 0.000 2.296 120 R HA 0.317 4.656 4.340 -0.001 0.000 0.327 120 R C 1.077 177.385 176.300 0.014 0.000 1.137 120 R CA -0.224 55.864 56.100 -0.019 0.000 1.020 120 R CB 0.453 30.756 30.300 0.005 0.000 1.110 120 R HN 0.576 nan 8.270 nan 0.000 0.499 121 E N 1.116 121.357 120.200 0.070 0.000 2.208 121 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 121 E C 0.872 177.599 176.600 0.211 0.000 0.988 121 E CA 1.172 57.699 56.400 0.211 0.000 0.828 121 E CB 0.341 30.230 29.700 0.316 0.000 0.763 121 E HN 0.541 nan 8.360 nan 0.000 0.478 122 D N 0.588 121.046 120.400 0.097 0.000 2.117 122 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 122 D C 1.968 178.308 176.300 0.067 0.000 0.982 122 D CA 0.805 54.838 54.000 0.056 0.000 0.828 122 D CB -0.575 40.241 40.800 0.025 0.000 0.967 122 D HN 0.064 nan 8.370 nan 0.000 0.464 123 V N 0.566 120.518 119.914 0.064 0.000 2.427 123 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 123 V C 2.576 178.718 176.094 0.079 0.000 1.051 123 V CA 1.127 63.465 62.300 0.064 0.000 1.048 123 V CB -0.628 31.227 31.823 0.053 0.000 0.666 123 V HN 0.139 nan 8.190 nan 0.000 0.456 124 L N 0.608 121.873 121.223 0.070 0.000 2.042 124 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 124 L C 2.417 179.393 176.870 0.177 0.000 1.076 124 L CA 2.166 57.024 54.840 0.031 0.000 0.749 124 L CB -0.805 41.138 42.059 -0.193 0.000 0.893 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 K N -0.540 120.042 120.400 0.303 0.000 2.057 125 K HA -0.266 4.054 4.320 -0.001 0.000 0.207 125 K C 2.159 178.853 176.600 0.156 0.000 1.049 125 K CA 1.840 58.235 56.287 0.181 0.000 0.931 125 K CB -0.194 32.211 32.500 -0.159 0.000 0.714 125 K HN 0.544 nan 8.250 nan 0.000 0.440 126 E N -0.221 120.046 120.200 0.111 0.000 2.077 126 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 126 E C 1.732 178.405 176.600 0.121 0.000 0.989 126 E CA 1.077 57.542 56.400 0.109 0.000 0.800 126 E CB -0.095 29.649 29.700 0.074 0.000 0.746 126 E HN 0.432 nan 8.360 nan 0.000 0.452 127 A N 0.344 123.222 122.820 0.097 0.000 1.898 127 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 127 A C 2.372 179.984 177.584 0.047 0.000 1.181 127 A CA 1.255 53.291 52.037 -0.002 0.000 0.620 127 A CB -0.521 18.467 19.000 -0.019 0.000 0.819 127 A HN 0.217 nan 8.150 nan 0.000 0.442 128 V N -0.122 119.923 119.914 0.218 0.000 2.407 128 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 128 V C 3.011 179.449 176.094 0.573 0.000 1.055 128 V CA 1.879 64.423 62.300 0.407 0.000 1.049 128 V CB -1.152 31.025 31.823 0.589 0.000 0.662 128 V HN 0.603 nan 8.190 nan 0.000 0.455 129 A N 0.132 123.234 122.820 0.470 0.000 1.898 129 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 129 A C 2.011 179.768 177.584 0.289 0.000 1.181 129 A CA 1.971 54.215 52.037 0.344 0.000 0.620 129 A CB -0.379 18.803 19.000 0.303 0.000 0.819 129 A HN 0.580 nan 8.150 nan 0.000 0.442 130 N N -1.518 117.320 118.700 0.230 0.000 2.348 130 N HA 0.071 4.811 4.740 -0.001 0.000 0.183 130 N C 1.287 176.867 175.510 0.116 0.000 1.094 130 N CA 0.574 53.717 53.050 0.154 0.000 0.885 130 N CB 0.288 38.826 38.487 0.085 0.000 1.065 130 N HN 0.294 nan 8.380 nan 0.000 0.472 131 K N -0.221 120.184 120.400 0.008 0.000 2.325 131 K HA 0.391 4.710 4.320 -0.001 0.000 0.203 131 K C 1.028 177.424 176.600 -0.340 0.000 1.128 131 K CA 0.540 56.684 56.287 -0.238 0.000 0.931 131 K CB 0.905 32.983 32.500 -0.703 0.000 1.125 131 K HN 0.168 nan 8.250 nan 0.000 0.487 132 G N 1.182 109.729 108.800 -0.422 0.000 2.369 132 G HA2 0.051 4.010 3.960 -0.001 0.000 0.293 132 G HA3 0.051 4.010 3.960 -0.001 0.000 0.293 132 G C -3.172 171.263 174.900 -0.775 0.000 1.301 132 G CA -1.137 43.301 45.100 -1.104 0.000 0.913 132 G HN -0.238 nan 8.290 nan 0.000 0.540 133 P HA 0.381 nan 4.420 nan 0.000 0.265 133 P C -0.287 176.930 177.300 -0.139 0.000 1.187 133 P CA -0.113 62.794 63.100 -0.323 0.000 0.766 133 P CB 1.017 32.574 31.700 -0.238 0.000 0.820 134 V N 2.988 122.893 119.914 -0.016 0.000 2.540 134 V HA 0.226 4.345 4.120 -0.001 0.000 0.302 134 V C 0.168 176.307 176.094 0.074 0.000 1.035 134 V CA -0.487 61.850 62.300 0.061 0.000 0.873 134 V CB 1.906 33.760 31.823 0.051 0.000 0.992 134 V HN 0.429 nan 8.190 nan 0.000 0.428 135 S N 3.642 119.431 115.700 0.149 0.000 2.531 135 S HA 0.526 4.995 4.470 -0.001 0.000 0.279 135 S C -0.104 174.541 174.600 0.074 0.000 1.305 135 S CA -0.374 57.899 58.200 0.122 0.000 1.058 135 S CB 0.982 64.310 63.200 0.214 0.000 0.899 135 S HN 0.892 nan 8.310 nan 0.000 0.493 136 V N 0.607 120.526 119.914 0.009 0.000 3.078 136 V HA 1.013 5.133 4.120 -0.001 0.000 0.311 136 V C 0.117 176.198 176.094 -0.022 0.000 1.138 136 V CA -1.041 61.254 62.300 -0.008 0.000 1.007 136 V CB 1.614 33.386 31.823 -0.085 0.000 1.045 136 V HN 0.805 nan 8.190 nan 0.000 0.432 137 G N 0.545 109.358 108.800 0.022 0.000 2.389 137 G HA2 0.736 4.695 3.960 -0.001 0.000 0.328 137 G HA3 0.736 4.695 3.960 -0.001 0.000 0.328 137 G C -0.544 174.351 174.900 -0.009 0.000 1.133 137 G CA -0.213 44.888 45.100 0.001 0.000 0.891 137 G HN 1.892 nan 8.290 nan 0.000 0.485 138 V N -0.909 118.978 119.914 -0.044 0.000 3.040 138 V HA 0.662 4.781 4.120 -0.001 0.000 0.312 138 V C -0.936 175.113 176.094 -0.075 0.000 1.115 138 V CA -1.310 60.960 62.300 -0.050 0.000 0.998 138 V CB 2.199 33.989 31.823 -0.056 0.000 1.042 138 V HN 0.562 nan 8.190 nan 0.000 0.433 139 D N 2.433 122.799 120.400 -0.056 0.000 2.374 139 D HA 0.564 5.203 4.640 -0.001 0.000 0.240 139 D C 0.605 176.830 176.300 -0.125 0.000 1.229 139 D CA 0.451 54.430 54.000 -0.034 0.000 0.895 139 D CB 1.211 42.051 40.800 0.066 0.000 1.046 139 D HN 0.985 nan 8.370 nan 0.000 0.498 140 A N 4.743 127.359 122.820 -0.339 0.000 2.500 140 A HA 0.143 4.462 4.320 -0.001 0.000 0.267 140 A C 1.156 178.582 177.584 -0.264 0.000 1.290 140 A CA -0.368 51.211 52.037 -0.764 0.000 0.928 140 A CB 0.081 18.163 19.000 -1.530 0.000 1.066 140 A HN 0.496 nan 8.150 nan 0.000 0.516 141 R N 1.588 122.000 120.500 -0.147 0.000 4.263 141 R HA 0.166 4.505 4.340 -0.001 0.000 0.248 141 R C -0.887 175.164 176.300 -0.415 0.000 1.796 141 R CA 0.142 56.139 56.100 -0.172 0.000 1.518 141 R CB -0.325 29.828 30.300 -0.245 0.000 1.342 141 R HN 0.503 nan 8.270 nan 0.000 0.706 142 H N -1.125 118.123 119.070 0.297 0.000 2.771 142 H HA 0.155 4.710 4.556 -0.001 0.000 0.361 142 H C -1.969 173.645 175.328 0.476 0.000 1.108 142 H CA -2.245 53.993 56.048 0.316 0.000 1.201 142 H CB 2.260 32.196 29.762 0.290 0.000 1.681 142 H HN -0.149 nan 8.280 nan 0.000 0.534 143 P HA -0.210 nan 4.420 nan 0.000 0.216 143 P C 1.575 179.186 177.300 0.517 0.000 1.150 143 P CA 1.949 65.291 63.100 0.404 0.000 0.843 143 P CB 0.237 32.071 31.700 0.223 0.000 0.787 144 S N -1.729 114.278 115.700 0.511 0.000 2.399 144 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 144 S C 1.879 176.865 174.600 0.643 0.000 1.022 144 S CA 0.821 59.346 58.200 0.542 0.000 0.983 144 S CB -1.725 61.790 63.200 0.526 0.000 0.803 144 S HN 0.068 nan 8.310 nan 0.000 0.480 145 F N 1.692 121.925 119.950 0.472 0.000 2.113 145 F HA 0.095 4.622 4.527 -0.001 0.000 0.297 145 F C 1.759 177.757 175.800 0.331 0.000 1.103 145 F CA 1.081 59.147 58.000 0.109 0.000 1.248 145 F CB -0.404 38.569 39.000 -0.044 0.000 0.999 145 F HN 0.139 nan 8.300 nan 0.000 0.475 146 F N 0.311 120.636 119.950 0.625 0.000 2.216 146 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 146 F C 1.962 178.011 175.800 0.415 0.000 1.085 146 F CA 1.219 59.562 58.000 0.571 0.000 1.326 146 F CB -0.727 38.466 39.000 0.322 0.000 1.027 146 F HN -0.072 nan 8.300 nan 0.000 0.497 147 L N -1.586 119.932 121.223 0.492 0.000 2.592 147 L HA -0.010 4.329 4.340 -0.001 0.000 0.227 147 L C 0.213 177.198 176.870 0.193 0.000 1.127 147 L CA -0.337 54.683 54.840 0.300 0.000 0.884 147 L CB -0.674 41.540 42.059 0.258 0.000 1.065 147 L HN 0.056 nan 8.230 nan 0.000 0.457 148 Y N 1.336 121.660 120.300 0.039 0.000 2.717 148 Y HA -0.083 4.466 4.550 -0.001 0.000 0.330 148 Y C 1.255 177.001 175.900 -0.256 0.000 1.217 148 Y CA 0.448 58.471 58.100 -0.128 0.000 1.506 148 Y CB 0.382 38.621 38.460 -0.368 0.000 1.268 148 Y HN -0.010 nan 8.280 nan 0.000 0.561 149 R N 2.486 122.431 120.500 -0.925 0.000 2.215 149 R HA 0.222 4.561 4.340 -0.001 0.000 0.190 149 R C -0.333 175.381 176.300 -0.976 0.000 0.968 149 R CA 0.937 56.581 56.100 -0.759 0.000 1.122 149 R CB -0.229 29.855 30.300 -0.361 0.000 1.151 149 R HN 0.703 nan 8.270 nan 0.000 0.582 150 S N -1.659 113.409 115.700 -1.054 0.000 2.611 150 S HA 0.647 5.116 4.470 -0.001 0.000 0.268 150 S C 0.089 174.535 174.600 -0.257 0.000 1.156 150 S CA -0.102 57.759 58.200 -0.564 0.000 0.817 150 S CB 2.059 65.095 63.200 -0.273 0.000 1.122 150 S HN 0.580 nan 8.310 nan 0.000 0.466 151 G N -0.358 108.420 108.800 -0.036 0.000 2.681 151 G HA2 0.004 3.963 3.960 -0.001 0.000 0.220 151 G HA3 0.004 3.963 3.960 -0.001 0.000 0.220 151 G C -0.845 174.169 174.900 0.190 0.000 1.353 151 G CA -0.443 44.689 45.100 0.053 0.000 0.872 151 G HN 1.759 nan 8.290 nan 0.000 0.557 152 V N 1.085 121.092 119.914 0.155 0.000 2.385 152 V HA 0.418 4.537 4.120 -0.001 0.000 0.269 152 V C 0.283 176.537 176.094 0.267 0.000 1.043 152 V CA -0.290 62.120 62.300 0.184 0.000 0.906 152 V CB 0.929 32.843 31.823 0.151 0.000 0.995 152 V HN 0.806 nan 8.190 nan 0.000 0.467 153 Y N 6.596 126.993 120.300 0.162 0.000 2.465 153 Y HA 0.372 4.921 4.550 -0.001 0.000 0.331 153 Y C -0.719 175.278 175.900 0.162 0.000 1.102 153 Y CA -0.345 57.856 58.100 0.168 0.000 1.358 153 Y CB 0.273 38.717 38.460 -0.027 0.000 1.213 153 Y HN 0.629 nan 8.280 nan 0.000 0.525 154 Y N 5.567 125.560 120.300 -0.511 0.000 2.386 154 Y HA 0.434 4.983 4.550 -0.001 0.000 0.334 154 Y C -1.654 173.958 175.900 -0.480 0.000 1.002 154 Y CA -0.999 56.756 58.100 -0.574 0.000 1.068 154 Y CB 1.309 39.558 38.460 -0.352 0.000 1.203 154 Y HN 0.637 nan 8.280 nan 0.000 0.443 155 E N 8.427 128.153 120.200 -0.789 0.000 2.235 155 E HA 0.482 4.832 4.350 -0.001 0.000 0.252 155 E C -2.599 173.683 176.600 -0.530 0.000 0.886 155 E CA -2.897 53.196 56.400 -0.512 0.000 0.767 155 E CB 1.829 31.299 29.700 -0.383 0.000 1.205 155 E HN 0.364 nan 8.360 nan 0.000 0.421 156 P HA -0.081 nan 4.420 nan 0.000 0.219 156 P C 0.466 177.676 177.300 -0.151 0.000 1.146 156 P CA 0.942 63.937 63.100 -0.176 0.000 0.808 156 P CB 0.396 32.116 31.700 0.034 0.000 0.779 157 S N -2.068 113.511 115.700 -0.201 0.000 2.593 157 S HA 0.021 4.490 4.470 -0.001 0.000 0.217 157 S C 0.959 175.353 174.600 -0.343 0.000 0.966 157 S CA -0.178 57.912 58.200 -0.182 0.000 0.914 157 S CB -0.936 62.210 63.200 -0.089 0.000 0.776 157 S HN 0.202 nan 8.310 nan 0.000 0.523 158 c N 3.340 121.669 118.600 -0.451 0.000 2.703 158 c HA 0.433 5.002 4.570 -0.001 0.000 0.411 158 c C 1.392 175.410 174.090 -0.120 0.000 1.290 158 c CA -0.062 56.034 56.329 -0.388 0.000 2.054 158 c CB -0.028 42.196 42.510 -0.476 0.000 2.732 158 c HN 0.636 nan 8.230 nan 0.000 0.650 159 T N 1.532 116.092 114.554 0.009 0.000 2.883 159 T HA 0.407 4.756 4.350 -0.001 0.000 0.284 159 T C 0.012 174.732 174.700 0.033 0.000 1.041 159 T CA -0.494 61.633 62.100 0.046 0.000 1.007 159 T CB 1.331 70.260 68.868 0.101 0.000 1.220 159 T HN 0.515 nan 8.240 nan 0.000 0.552 160 Q N 0.022 119.863 119.800 0.068 0.000 2.360 160 Q HA 0.337 4.676 4.340 -0.001 0.000 0.202 160 Q C -0.362 175.725 176.000 0.145 0.000 0.915 160 Q CA 0.143 56.000 55.803 0.090 0.000 0.943 160 Q CB -0.239 28.583 28.738 0.139 0.000 1.064 160 Q HN 0.595 nan 8.270 nan 0.000 0.511 161 N N 0.092 118.870 118.700 0.130 0.000 2.414 161 N HA 0.242 4.981 4.740 -0.001 0.000 0.256 161 N C -0.929 174.645 175.510 0.106 0.000 1.029 161 N CA -0.357 52.780 53.050 0.145 0.000 0.948 161 N CB 1.333 39.882 38.487 0.104 0.000 1.102 161 N HN -0.005 nan 8.380 nan 0.000 0.496 162 V N 0.891 120.885 119.914 0.134 0.000 2.644 162 V HA 0.544 4.664 4.120 -0.001 0.000 0.295 162 V C 0.474 176.578 176.094 0.017 0.000 1.053 162 V CA -0.625 61.722 62.300 0.077 0.000 0.987 162 V CB 1.814 33.715 31.823 0.131 0.000 1.006 162 V HN 0.889 nan 8.190 nan 0.000 0.472 163 N N 1.057 119.749 118.700 -0.013 0.000 2.081 163 N HA 0.141 4.881 4.740 -0.001 0.000 0.230 163 N C -0.497 175.023 175.510 0.017 0.000 1.351 163 N CA -0.090 52.944 53.050 -0.027 0.000 0.840 163 N CB 0.153 38.622 38.487 -0.030 0.000 1.189 163 N HN 0.979 nan 8.380 nan 0.000 0.503 164 H N -0.133 118.851 119.070 -0.144 0.000 3.017 164 H HA 0.594 5.149 4.556 -0.001 0.000 0.340 164 H C -0.713 174.523 175.328 -0.153 0.000 1.014 164 H CA -0.288 55.657 56.048 -0.173 0.000 1.341 164 H CB 1.399 30.960 29.762 -0.334 0.000 1.739 164 H HN 0.189 nan 8.280 nan 0.000 0.506 165 G N 3.517 112.042 108.800 -0.458 0.000 2.353 165 G HA2 0.532 4.491 3.960 -0.001 0.000 0.284 165 G HA3 0.532 4.491 3.960 -0.001 0.000 0.284 165 G C -0.498 174.098 174.900 -0.506 0.000 1.172 165 G CA 0.188 45.086 45.100 -0.337 0.000 0.854 165 G HN 0.765 nan 8.290 nan 0.000 0.485 166 V N 0.363 120.092 119.914 -0.308 0.000 3.103 166 V HA 0.857 4.977 4.120 -0.001 0.000 0.311 166 V C -1.196 174.831 176.094 -0.111 0.000 1.322 166 V CA -1.359 60.791 62.300 -0.251 0.000 1.063 166 V CB 1.738 33.433 31.823 -0.213 0.000 1.090 166 V HN 0.737 nan 8.190 nan 0.000 0.462 167 L N 0.855 122.040 121.223 -0.063 0.000 2.406 167 L HA 0.759 5.098 4.340 -0.001 0.000 0.272 167 L C -0.736 176.172 176.870 0.063 0.000 0.980 167 L CA -0.336 54.506 54.840 0.004 0.000 0.831 167 L CB 1.791 43.857 42.059 0.011 0.000 1.253 167 L HN 0.647 nan 8.230 nan 0.000 0.406 168 V N 6.044 125.999 119.914 0.069 0.000 2.427 168 V HA 0.170 4.289 4.120 -0.001 0.000 0.268 168 V C 0.891 177.113 176.094 0.213 0.000 1.046 168 V CA 0.213 62.605 62.300 0.153 0.000 0.970 168 V CB 1.151 33.016 31.823 0.069 0.000 1.001 168 V HN 0.684 nan 8.190 nan 0.000 0.476 169 V N 2.030 122.129 119.914 0.307 0.000 3.427 169 V HA 0.836 4.955 4.120 -0.001 0.000 0.305 169 V C 0.609 176.986 176.094 0.471 0.000 1.412 169 V CA 0.635 63.151 62.300 0.360 0.000 1.086 169 V CB -0.136 31.894 31.823 0.346 0.000 0.964 169 V HN 0.986 nan 8.190 nan 0.000 0.439 170 G N 0.006 109.073 108.800 0.445 0.000 2.321 170 G HA2 0.544 4.503 3.960 -0.001 0.000 0.296 170 G HA3 0.544 4.503 3.960 -0.001 0.000 0.296 170 G C -1.621 173.530 174.900 0.420 0.000 1.287 170 G CA -0.060 45.228 45.100 0.314 0.000 0.846 170 G HN 1.074 nan 8.290 nan 0.000 0.508 171 Y N -2.497 117.896 120.300 0.156 0.000 2.713 171 Y HA 0.884 5.433 4.550 -0.002 0.000 0.335 171 Y C 0.254 175.924 175.900 -0.383 0.000 1.222 171 Y CA -0.539 57.502 58.100 -0.100 0.000 1.061 171 Y CB 1.114 39.433 38.460 -0.235 0.000 1.314 171 Y HN 1.991 nan 8.280 nan 0.000 0.453 172 G N 0.146 108.558 108.800 -0.647 0.000 2.393 172 G HA2 0.455 4.414 3.960 -0.001 0.000 0.264 172 G HA3 0.455 4.414 3.960 -0.001 0.000 0.264 172 G C -2.413 171.921 174.900 -0.945 0.000 1.221 172 G CA -0.320 44.364 45.100 -0.694 0.000 0.912 172 G HN 1.287 nan 8.290 nan 0.000 0.483 173 D N -1.150 118.939 120.400 -0.519 0.000 2.753 173 D HA 0.476 5.115 4.640 -0.001 0.000 0.224 173 D C -1.705 174.705 176.300 0.183 0.000 1.213 173 D CA -0.612 53.291 54.000 -0.161 0.000 0.833 173 D CB 2.521 43.256 40.800 -0.110 0.000 1.607 173 D HN 0.640 nan 8.370 nan 0.000 0.463 174 L N 2.312 123.701 121.223 0.277 0.000 2.301 174 L HA 0.347 4.687 4.340 -0.001 0.000 0.278 174 L C -0.253 176.671 176.870 0.089 0.000 1.022 174 L CA -0.292 54.668 54.840 0.200 0.000 0.854 174 L CB -0.190 41.974 42.059 0.175 0.000 1.226 174 L HN 0.462 nan 8.230 nan 0.000 0.429 175 N N 4.404 123.136 118.700 0.053 0.000 2.714 175 N HA -0.232 4.507 4.740 -0.001 0.000 0.252 175 N C 1.073 176.588 175.510 0.009 0.000 1.014 175 N CA 1.194 54.257 53.050 0.021 0.000 0.735 175 N CB -1.172 37.323 38.487 0.014 0.000 0.924 175 N HN 1.160 nan 8.380 nan 0.000 0.540 176 G N -1.142 107.660 108.800 0.004 0.000 2.234 176 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 176 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 176 G C 0.078 174.965 174.900 -0.022 0.000 0.987 176 G CA 0.727 45.816 45.100 -0.019 0.000 0.625 176 G HN 0.515 nan 8.290 nan 0.000 0.532 177 K N 1.964 122.370 120.400 0.010 0.000 2.315 177 K HA 0.348 4.667 4.320 -0.001 0.000 0.291 177 K C 0.335 176.961 176.600 0.044 0.000 1.074 177 K CA -0.095 56.202 56.287 0.016 0.000 0.936 177 K CB 0.576 33.099 32.500 0.040 0.000 1.049 177 K HN 0.498 nan 8.250 nan 0.000 0.471 178 E N 2.600 122.773 120.200 -0.046 0.000 2.373 178 E HA 0.069 4.418 4.350 -0.001 0.000 0.267 178 E C -0.697 175.855 176.600 -0.080 0.000 1.032 178 E CA -0.099 56.208 56.400 -0.156 0.000 0.889 178 E CB 0.493 30.055 29.700 -0.231 0.000 0.984 178 E HN 0.395 nan 8.360 nan 0.000 0.425 179 Y N -0.889 119.321 120.300 -0.150 0.000 2.615 179 Y HA 0.542 5.091 4.550 -0.001 0.000 0.341 179 Y C -1.573 174.219 175.900 -0.179 0.000 1.089 179 Y CA -1.786 56.256 58.100 -0.097 0.000 1.049 179 Y CB 0.630 39.120 38.460 0.050 0.000 1.296 179 Y HN 0.432 nan 8.280 nan 0.000 0.470 180 W N 2.917 124.461 121.300 0.406 0.000 2.390 180 W HA 0.578 5.238 4.660 -0.001 0.000 0.312 180 W C -0.944 175.850 176.519 0.460 0.000 1.123 180 W CA -0.831 56.737 57.345 0.372 0.000 1.202 180 W CB 1.739 31.353 29.460 0.257 0.000 1.251 180 W HN 0.503 nan 8.180 nan 0.000 0.511 181 L N 5.262 126.897 121.223 0.688 0.000 2.261 181 L HA 0.521 4.860 4.340 -0.001 0.000 0.289 181 L C -0.721 176.402 176.870 0.422 0.000 1.059 181 L CA -0.369 54.763 54.840 0.487 0.000 0.816 181 L CB 0.368 42.677 42.059 0.417 0.000 1.191 181 L HN 0.193 nan 8.230 nan 0.000 0.431 182 V N 5.654 125.778 119.914 0.351 0.000 2.448 182 V HA 0.381 4.500 4.120 -0.001 0.000 0.295 182 V C 0.036 176.250 176.094 0.199 0.000 1.025 182 V CA -0.892 61.555 62.300 0.246 0.000 0.859 182 V CB 1.540 33.462 31.823 0.166 0.000 0.988 182 V HN 0.680 nan 8.190 nan 0.000 0.431 183 K N 4.046 124.498 120.400 0.087 0.000 2.276 183 K HA 0.300 4.620 4.320 -0.001 0.000 0.285 183 K C -0.212 176.238 176.600 -0.249 0.000 1.062 183 K CA -0.306 55.825 56.287 -0.260 0.000 0.918 183 K CB 0.566 32.983 32.500 -0.138 0.000 1.055 183 K HN 0.708 nan 8.250 nan 0.000 0.477 184 N N 0.745 119.250 118.700 -0.325 0.000 2.478 184 N HA 0.197 4.936 4.740 -0.001 0.000 0.275 184 N C -0.648 174.636 175.510 -0.377 0.000 1.221 184 N CA -0.513 52.314 53.050 -0.372 0.000 0.979 184 N CB 1.389 39.572 38.487 -0.507 0.000 1.202 184 N HN 0.497 nan 8.380 nan 0.000 0.564 185 S N -0.434 115.012 115.700 -0.425 0.000 2.661 185 S HA 0.259 4.729 4.470 -0.001 0.000 0.245 185 S C -0.480 174.011 174.600 -0.181 0.000 1.117 185 S CA -0.653 57.278 58.200 -0.449 0.000 1.091 185 S CB -0.530 62.240 63.200 -0.716 0.000 0.887 185 S HN 0.521 nan 8.310 nan 0.000 0.491 186 W N 2.472 123.585 121.300 -0.311 0.000 3.151 186 W HA 0.609 5.268 4.660 -0.002 0.000 0.424 186 W C 1.176 177.731 176.519 0.059 0.000 1.012 186 W CA -0.498 56.715 57.345 -0.220 0.000 2.018 186 W CB -0.588 28.654 29.460 -0.364 0.000 1.087 186 W HN 0.740 nan 8.180 nan 0.000 0.740 187 G N 0.784 109.721 108.800 0.229 0.000 2.795 187 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.664 187 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.664 187 G C 0.238 175.199 174.900 0.102 0.000 1.381 187 G CA -0.026 45.163 45.100 0.149 0.000 0.853 187 G HN 0.476 nan 8.290 nan 0.000 0.545 188 H N -0.493 118.649 119.070 0.120 0.000 2.547 188 H HA 0.262 4.817 4.556 -0.001 0.000 0.266 188 H C 1.577 176.974 175.328 0.115 0.000 0.988 188 H CA 1.016 57.128 56.048 0.107 0.000 1.147 188 H CB 0.096 29.900 29.762 0.070 0.000 1.365 188 H HN 0.347 nan 8.280 nan 0.000 0.589 189 N N 0.144 118.977 118.700 0.222 0.000 2.254 189 N HA 0.013 4.752 4.740 -0.001 0.000 0.190 189 N C -0.287 175.348 175.510 0.207 0.000 1.107 189 N CA -0.132 53.045 53.050 0.212 0.000 0.869 189 N CB 0.207 38.778 38.487 0.140 0.000 0.983 189 N HN 0.312 nan 8.380 nan 0.000 0.487 190 F N 2.253 122.288 119.950 0.141 0.000 2.495 190 F HA 0.399 4.926 4.527 -0.001 0.000 0.365 190 F C 1.429 177.312 175.800 0.139 0.000 1.090 190 F CA 0.277 58.379 58.000 0.169 0.000 1.235 190 F CB 0.227 39.374 39.000 0.246 0.000 1.119 190 F HN 0.283 nan 8.300 nan 0.000 0.562 191 G N 5.314 113.587 108.800 -0.878 0.000 2.611 191 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.301 191 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.301 191 G C -0.144 174.604 174.900 -0.253 0.000 1.233 191 G CA 0.424 45.096 45.100 -0.712 0.000 0.993 191 G HN 0.814 nan 8.290 nan 0.000 0.553 192 E N 2.257 122.435 120.200 -0.038 0.000 1.964 192 E HA 0.399 4.749 4.350 -0.001 0.000 0.264 192 E C 0.052 176.746 176.600 0.156 0.000 1.120 192 E CA 0.275 56.698 56.400 0.039 0.000 1.061 192 E CB -0.280 29.466 29.700 0.077 0.000 1.190 192 E HN 0.517 nan 8.360 nan 0.000 0.459 193 E N 0.665 120.939 120.200 0.123 0.000 2.269 193 E HA -0.307 4.043 4.350 -0.001 0.000 0.223 193 E C 0.771 177.553 176.600 0.305 0.000 1.244 193 E CA 0.322 56.842 56.400 0.200 0.000 0.713 193 E CB -1.295 28.500 29.700 0.157 0.000 1.178 193 E HN 0.939 nan 8.360 nan 0.000 0.370 194 G N -1.616 107.337 108.800 0.255 0.000 2.218 194 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.216 194 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.216 194 G C -0.212 174.675 174.900 -0.021 0.000 0.994 194 G CA 0.057 45.255 45.100 0.163 0.000 0.637 194 G HN 0.265 nan 8.290 nan 0.000 0.505 195 Y N -0.154 120.252 120.300 0.176 0.000 2.487 195 Y HA 0.799 5.348 4.550 -0.001 0.000 0.337 195 Y C 0.385 176.341 175.900 0.094 0.000 1.076 195 Y CA -0.953 57.226 58.100 0.132 0.000 1.115 195 Y CB 1.814 40.326 38.460 0.087 0.000 1.235 195 Y HN 0.259 nan 8.280 nan 0.000 0.468 196 I N 2.135 122.795 120.570 0.150 0.000 2.533 196 I HA 0.495 4.664 4.170 -0.001 0.000 0.290 196 I C -1.192 174.890 176.117 -0.059 0.000 1.056 196 I CA -0.882 60.307 61.300 -0.186 0.000 1.057 196 I CB 1.237 38.865 38.000 -0.620 0.000 1.240 196 I HN 0.604 nan 8.210 nan 0.000 0.423 197 R N 7.944 128.401 120.500 -0.072 0.000 2.202 197 R HA 0.554 4.893 4.340 -0.001 0.000 0.334 197 R C -0.988 175.381 176.300 0.115 0.000 1.036 197 R CA -0.380 55.717 56.100 -0.005 0.000 0.878 197 R CB 1.299 31.389 30.300 -0.349 0.000 1.067 197 R HN 0.593 nan 8.270 nan 0.000 0.457 198 M N 1.834 121.618 119.600 0.306 0.000 2.436 198 M HA 0.366 4.845 4.480 -0.001 0.000 0.331 198 M C 0.109 176.675 176.300 0.443 0.000 1.135 198 M CA -0.857 54.697 55.300 0.424 0.000 0.987 198 M CB 2.152 35.044 32.600 0.486 0.000 1.687 198 M HN 0.610 nan 8.290 nan 0.000 0.445 199 A N 2.922 125.932 122.820 0.317 0.000 2.567 199 A HA 0.171 4.490 4.320 -0.001 0.000 0.240 199 A C -0.069 177.673 177.584 0.264 0.000 1.053 199 A CA 0.468 52.609 52.037 0.174 0.000 0.755 199 A CB 0.030 18.997 19.000 -0.056 0.000 0.978 199 A HN 0.901 nan 8.150 nan 0.000 0.507 200 R N 2.387 122.914 120.500 0.046 0.000 2.637 200 R HA 0.383 4.722 4.340 -0.001 0.000 0.291 200 R C -0.277 175.985 176.300 -0.064 0.000 0.963 200 R CA -0.532 55.479 56.100 -0.148 0.000 0.901 200 R CB 0.528 30.328 30.300 -0.833 0.000 1.160 200 R HN 0.838 nan 8.270 nan 0.000 0.457 201 N N 2.365 121.086 118.700 0.034 0.000 2.754 201 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 201 N C -1.194 174.348 175.510 0.054 0.000 1.093 201 N CA 0.908 53.975 53.050 0.027 0.000 0.699 201 N CB -0.435 38.013 38.487 -0.065 0.000 1.016 201 N HN 0.642 nan 8.380 nan 0.000 0.552 202 K N 0.106 120.582 120.400 0.127 0.000 3.135 202 K HA 0.348 4.667 4.320 -0.001 0.000 0.210 202 K C 0.902 177.624 176.600 0.203 0.000 1.176 202 K CA 0.280 56.660 56.287 0.155 0.000 1.064 202 K CB 0.087 32.702 32.500 0.192 0.000 1.009 202 K HN 0.388 nan 8.250 nan 0.000 0.472 203 G N 2.739 111.628 108.800 0.148 0.000 2.298 203 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.287 203 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.287 203 G C 0.148 175.126 174.900 0.131 0.000 1.075 203 G CA 0.357 45.533 45.100 0.127 0.000 0.960 203 G HN 0.557 nan 8.290 nan 0.000 0.502 204 N N -1.201 117.582 118.700 0.138 0.000 2.727 204 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 204 N C 0.130 175.712 175.510 0.120 0.000 1.040 204 N CA 1.642 54.746 53.050 0.091 0.000 0.712 204 N CB -1.612 36.855 38.487 -0.032 0.000 0.912 204 N HN 1.352 nan 8.380 nan 0.000 0.545 205 H N 0.687 119.831 119.070 0.124 0.000 3.004 205 H HA 0.239 4.795 4.556 -0.001 0.000 0.316 205 H C 1.166 176.554 175.328 0.100 0.000 1.014 205 H CA 1.270 57.382 56.048 0.106 0.000 1.454 205 H CB 0.100 29.961 29.762 0.165 0.000 1.472 205 H HN 0.434 nan 8.280 nan 0.000 0.571 206 c N 3.517 121.831 118.600 -0.476 0.000 4.326 206 c HA -0.171 4.398 4.570 -0.001 0.000 0.284 206 c C 1.734 175.768 174.090 -0.093 0.000 1.419 206 c CA 1.210 57.360 56.329 -0.299 0.000 1.920 206 c CB -2.366 39.977 42.510 -0.277 0.000 1.306 206 c HN 1.519 nan 8.230 nan 0.000 0.786 207 G N -0.450 108.312 108.800 -0.063 0.000 2.160 207 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.251 207 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.251 207 G C 0.559 175.405 174.900 -0.091 0.000 1.008 207 G CA 0.553 45.615 45.100 -0.063 0.000 0.724 207 G HN 0.999 nan 8.290 nan 0.000 0.514 208 I N -0.144 120.384 120.570 -0.069 0.000 2.361 208 I HA 0.080 4.250 4.170 -0.001 0.000 0.251 208 I C 2.425 178.400 176.117 -0.236 0.000 1.133 208 I CA 2.155 63.381 61.300 -0.124 0.000 1.413 208 I CB 0.021 37.961 38.000 -0.100 0.000 1.073 208 I HN 0.400 nan 8.210 nan 0.000 0.424 209 A N -1.094 121.577 122.820 -0.248 0.000 2.379 209 A HA 0.163 4.482 4.320 -0.001 0.000 0.236 209 A C 2.034 179.349 177.584 -0.447 0.000 1.272 209 A CA 0.357 52.213 52.037 -0.302 0.000 0.886 209 A CB -0.281 18.590 19.000 -0.215 0.000 0.962 209 A HN 0.380 nan 8.150 nan 0.000 0.504 210 S N -0.278 115.111 115.700 -0.518 0.000 2.345 210 S HA 0.028 4.497 4.470 -0.001 0.000 0.220 210 S C 0.010 174.056 174.600 -0.924 0.000 1.031 210 S CA 1.144 58.759 58.200 -0.974 0.000 0.996 210 S CB -0.248 62.606 63.200 -0.575 0.000 0.882 210 S HN 0.553 nan 8.310 nan 0.000 0.445 211 F N 1.418 121.339 119.950 -0.049 0.000 2.710 211 F HA 0.424 4.951 4.527 -0.001 0.000 0.345 211 F C -3.028 172.785 175.800 0.021 0.000 1.362 211 F CA -2.382 55.642 58.000 0.040 0.000 1.175 211 F CB 1.041 40.095 39.000 0.090 0.000 1.561 211 F HN -0.055 nan 8.300 nan 0.000 0.593 212 P HA 0.464 nan 4.420 nan 0.000 0.288 212 P C -0.541 176.862 177.300 0.172 0.000 1.267 212 P CA -0.375 62.781 63.100 0.094 0.000 0.815 212 P CB 1.829 33.532 31.700 0.005 0.000 0.989 213 S N 1.333 117.165 115.700 0.219 0.000 2.579 213 S HA 0.840 5.309 4.470 -0.001 0.000 0.272 213 S C -1.514 173.268 174.600 0.304 0.000 1.141 213 S CA -0.773 57.583 58.200 0.261 0.000 0.843 213 S CB 1.245 64.663 63.200 0.363 0.000 1.122 213 S HN 0.522 nan 8.310 nan 0.000 0.468 214 Y N -1.430 118.923 120.300 0.089 0.000 2.534 214 Y HA 0.899 5.449 4.550 -0.001 0.000 0.345 214 Y C -3.433 172.266 175.900 -0.335 0.000 1.031 214 Y CA -2.458 55.571 58.100 -0.118 0.000 1.022 214 Y CB 1.499 39.901 38.460 -0.096 0.000 1.292 214 Y HN 0.582 nan 8.280 nan 0.000 0.459 215 P HA 0.444 nan 4.420 nan 0.000 0.285 215 P C -1.372 175.826 177.300 -0.172 0.000 1.285 215 P CA -0.412 62.330 63.100 -0.598 0.000 0.854 215 P CB 2.567 33.676 31.700 -0.986 0.000 1.180 216 E N 0.089 120.211 120.200 -0.130 0.000 2.317 216 E HA 0.424 4.773 4.350 -0.001 0.000 0.270 216 E C 0.044 176.617 176.600 -0.044 0.000 0.885 216 E CA -1.001 55.375 56.400 -0.040 0.000 0.760 216 E CB 1.662 31.365 29.700 0.006 0.000 1.227 216 E HN 0.296 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.556 120.570 -0.023 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 217 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494