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 1glo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGASWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDLKcQ 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 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.874 54.840 0.057 0.000 0.813 1 L CB 0.000 42.089 42.059 0.049 0.000 0.961 2 P HA 0.166 nan 4.420 nan 0.000 0.269 2 P C -0.654 176.712 177.300 0.111 0.000 1.209 2 P CA 0.085 63.210 63.100 0.041 0.000 0.776 2 P CB 0.442 32.123 31.700 -0.032 0.000 0.876 3 D N -0.745 119.680 120.400 0.042 0.000 2.234 3 D HA 0.011 4.647 4.640 -0.007 0.000 0.205 3 D C -0.043 176.297 176.300 0.065 0.000 0.962 3 D CA 1.142 55.178 54.000 0.060 0.000 0.855 3 D CB 0.230 41.024 40.800 -0.010 0.000 0.951 3 D HN 0.222 nan 8.370 nan 0.000 0.500 4 S N -0.792 114.845 115.700 -0.104 0.000 2.540 4 S HA 0.571 5.038 4.470 -0.007 0.000 0.275 4 S C -0.711 173.587 174.600 -0.505 0.000 1.123 4 S CA -0.900 57.115 58.200 -0.307 0.000 0.907 4 S CB 2.734 65.825 63.200 -0.182 0.000 1.081 4 S HN -0.006 nan 8.310 nan 0.000 0.476 5 V N -0.319 119.127 119.914 -0.780 0.000 2.841 5 V HA 0.874 4.990 4.120 -0.007 0.000 0.310 5 V C -1.668 174.187 176.094 -0.400 0.000 1.090 5 V CA -0.724 61.203 62.300 -0.621 0.000 0.930 5 V CB 2.148 33.542 31.823 -0.715 0.000 1.014 5 V HN 0.799 nan 8.190 nan 0.000 0.425 6 D N 2.278 122.475 120.400 -0.338 0.000 2.476 6 D HA 0.372 5.009 4.640 -0.007 0.000 0.251 6 D C -0.140 176.058 176.300 -0.170 0.000 1.291 6 D CA -0.436 53.472 54.000 -0.154 0.000 0.939 6 D CB 1.496 42.237 40.800 -0.098 0.000 1.221 6 D HN 0.667 nan 8.370 nan 0.000 0.567 7 W N 2.719 124.014 121.300 -0.007 0.000 2.699 7 W HA 0.055 4.714 4.660 -0.001 0.000 0.249 7 W C 2.056 178.584 176.519 0.017 0.000 1.280 7 W CA 0.003 57.354 57.345 0.011 0.000 1.345 7 W CB 0.246 29.728 29.460 0.038 0.000 1.128 7 W HN 0.329 nan 8.180 nan 0.000 0.642 8 R N 0.325 120.931 120.500 0.176 0.000 2.120 8 R HA -0.143 4.193 4.340 -0.007 0.000 0.234 8 R C 1.568 177.901 176.300 0.056 0.000 1.123 8 R CA 1.487 57.651 56.100 0.106 0.000 0.975 8 R CB -0.455 29.859 30.300 0.022 0.000 0.866 8 R HN 0.310 nan 8.270 nan 0.000 0.446 9 E N 0.664 120.863 120.200 -0.002 0.000 2.338 9 E HA -0.142 4.204 4.350 -0.007 0.000 0.197 9 E C 1.007 177.599 176.600 -0.012 0.000 1.007 9 E CA 0.896 57.276 56.400 -0.034 0.000 0.849 9 E CB 0.138 29.785 29.700 -0.088 0.000 0.774 9 E HN 0.251 nan 8.360 nan 0.000 0.506 10 K N -0.413 120.007 120.400 0.033 0.000 2.397 10 K HA 0.129 4.445 4.320 -0.007 0.000 0.202 10 K C 0.573 177.253 176.600 0.133 0.000 1.022 10 K CA 0.301 56.637 56.287 0.082 0.000 1.141 10 K CB 0.975 33.554 32.500 0.132 0.000 0.857 10 K HN 0.150 nan 8.250 nan 0.000 0.514 11 G N 0.780 109.649 108.800 0.114 0.000 2.249 11 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.273 11 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.273 11 G C 0.518 175.497 174.900 0.132 0.000 1.036 11 G CA 0.322 45.486 45.100 0.107 0.000 0.824 11 G HN 0.451 nan 8.290 nan 0.000 0.504 12 C N -0.414 118.998 119.300 0.186 0.000 2.974 12 C HA 0.509 4.965 4.460 -0.007 0.000 0.282 12 C C 0.974 176.040 174.990 0.126 0.000 1.292 12 C CA -0.035 59.079 59.018 0.161 0.000 1.710 12 C CB -0.329 27.543 27.740 0.221 0.000 2.036 12 C HN 0.434 nan 8.230 nan 0.000 0.629 13 V N 1.951 121.954 119.914 0.149 0.000 2.443 13 V HA 0.382 4.498 4.120 -0.007 0.000 0.293 13 V C 0.555 176.731 176.094 0.135 0.000 1.021 13 V CA -0.279 62.112 62.300 0.151 0.000 0.848 13 V CB 1.487 33.440 31.823 0.218 0.000 0.998 13 V HN 0.462 nan 8.190 nan 0.000 0.424 14 T N 1.651 116.270 114.554 0.108 0.000 2.726 14 T HA 0.350 4.696 4.350 -0.007 0.000 0.294 14 T C 0.234 175.000 174.700 0.110 0.000 1.013 14 T CA -0.633 61.524 62.100 0.095 0.000 0.996 14 T CB 0.679 69.591 68.868 0.074 0.000 1.016 14 T HN 0.644 nan 8.240 nan 0.000 0.529 15 E N 0.027 120.283 120.200 0.092 0.000 2.438 15 E HA 0.159 4.505 4.350 -0.007 0.000 0.261 15 E C -0.114 176.523 176.600 0.062 0.000 1.103 15 E CA -0.331 56.125 56.400 0.094 0.000 0.959 15 E CB 0.479 30.219 29.700 0.067 0.000 0.958 15 E HN 0.390 nan 8.360 nan 0.000 0.447 16 V N 3.060 123.009 119.914 0.059 0.000 2.637 16 V HA 0.006 4.123 4.120 -0.007 0.000 0.296 16 V C 0.569 176.641 176.094 -0.037 0.000 1.046 16 V CA 0.241 62.532 62.300 -0.015 0.000 1.066 16 V CB 0.640 32.473 31.823 0.017 0.000 0.968 16 V HN 0.470 nan 8.190 nan 0.000 0.483 17 K N 3.177 123.489 120.400 -0.146 0.000 2.185 17 K HA 0.443 4.759 4.320 -0.007 0.000 0.240 17 K C -1.033 175.407 176.600 -0.267 0.000 0.983 17 K CA -0.757 55.391 56.287 -0.232 0.000 0.873 17 K CB 1.915 34.162 32.500 -0.421 0.000 1.118 17 K HN 0.609 nan 8.250 nan 0.000 0.441 18 Y N 2.306 122.393 120.300 -0.354 0.000 2.376 18 Y HA 0.068 4.614 4.550 -0.007 0.000 0.326 18 Y C 1.333 177.085 175.900 -0.247 0.000 0.970 18 Y CA -0.316 57.653 58.100 -0.218 0.000 1.248 18 Y CB 0.980 39.407 38.460 -0.056 0.000 1.117 18 Y HN 0.592 nan 8.280 nan 0.000 0.476 19 Q N 4.330 123.717 119.800 -0.690 0.000 2.297 19 Q HA 0.229 4.565 4.340 -0.007 0.000 0.204 19 Q C 1.157 177.048 176.000 -0.181 0.000 0.962 19 Q CA 0.802 56.394 55.803 -0.352 0.000 0.879 19 Q CB 0.080 28.733 28.738 -0.142 0.000 0.947 19 Q HN 0.922 nan 8.270 nan 0.000 0.462 20 G N 1.456 109.746 108.800 -0.849 0.000 2.569 20 G HA2 -0.420 3.536 3.960 -0.007 0.000 0.259 20 G HA3 -0.420 3.536 3.960 -0.007 0.000 0.259 20 G C 0.597 175.367 174.900 -0.217 0.000 1.263 20 G CA 0.894 45.693 45.100 -0.501 0.000 0.928 20 G HN 0.712 nan 8.290 nan 0.000 0.572 21 S N -1.494 114.168 115.700 -0.064 0.000 2.522 21 S HA 0.140 4.606 4.470 -0.007 0.000 0.227 21 S C 1.542 176.142 174.600 -0.000 0.000 0.986 21 S CA 1.223 59.397 58.200 -0.043 0.000 0.929 21 S CB -0.458 62.729 63.200 -0.021 0.000 0.769 21 S HN 1.780 nan 8.310 nan 0.000 0.529 22 c N 3.502 122.130 118.600 0.046 0.000 2.629 22 c HA 0.633 5.199 4.570 -0.007 0.000 0.410 22 c C 1.449 175.623 174.090 0.140 0.000 1.339 22 c CA -0.591 55.795 56.329 0.096 0.000 1.810 22 c CB -0.984 41.609 42.510 0.139 0.000 2.549 22 c HN 0.568 nan 8.230 nan 0.000 0.589 23 G N 4.984 113.861 108.800 0.128 0.000 3.316 23 G HA2 0.444 4.400 3.960 -0.007 0.000 0.255 23 G HA3 0.444 4.400 3.960 -0.007 0.000 0.255 23 G C 0.678 175.718 174.900 0.233 0.000 0.880 23 G CA 0.396 45.594 45.100 0.163 0.000 1.956 23 G HN 1.289 nan 8.290 nan 0.000 0.634 24 A N 0.770 123.702 122.820 0.187 0.000 2.500 24 A HA 0.354 4.670 4.320 -0.007 0.000 0.267 24 A C 2.248 179.719 177.584 -0.190 0.000 1.290 24 A CA 0.712 52.713 52.037 -0.059 0.000 0.928 24 A CB -0.085 18.853 19.000 -0.103 0.000 1.066 24 A HN 0.755 nan 8.150 nan 0.000 0.516 25 S N 0.542 116.278 115.700 0.060 0.000 2.402 25 S HA -0.243 4.223 4.470 -0.007 0.000 0.233 25 S C 1.905 176.411 174.600 -0.157 0.000 1.030 25 S CA 1.389 59.562 58.200 -0.044 0.000 1.003 25 S CB -0.986 62.051 63.200 -0.272 0.000 0.813 25 S HN 0.908 nan 8.310 nan 0.000 0.477 26 W N 2.304 123.489 121.300 -0.191 0.000 2.338 26 W HA -0.018 4.638 4.660 -0.006 0.000 0.304 26 W C 2.230 178.590 176.519 -0.264 0.000 1.212 26 W CA 0.982 58.183 57.345 -0.241 0.000 1.264 26 W CB -1.532 27.768 29.460 -0.267 0.000 1.142 26 W HN 0.446 nan 8.180 nan 0.000 0.512 27 A N 0.982 123.030 122.820 -1.287 0.000 1.873 27 A HA -0.078 4.238 4.320 -0.007 0.000 0.215 27 A C 1.977 179.093 177.584 -0.780 0.000 1.186 27 A CA 1.596 52.876 52.037 -1.261 0.000 0.616 27 A CB -1.484 16.541 19.000 -1.625 0.000 0.823 27 A HN 0.235 nan 8.150 nan 0.000 0.442 28 F N 0.167 119.811 119.950 -0.510 0.000 2.126 28 F HA -0.199 4.324 4.527 -0.007 0.000 0.299 28 F C 3.019 178.663 175.800 -0.260 0.000 1.096 28 F CA 1.631 59.414 58.000 -0.362 0.000 1.255 28 F CB -0.388 38.398 39.000 -0.356 0.000 0.997 28 F HN 0.274 nan 8.300 nan 0.000 0.479 29 S N -0.035 115.605 115.700 -0.100 0.000 2.353 29 S HA -0.230 4.236 4.470 -0.007 0.000 0.222 29 S C 2.302 176.872 174.600 -0.050 0.000 1.035 29 S CA 1.274 59.425 58.200 -0.082 0.000 1.025 29 S CB -0.654 62.483 63.200 -0.106 0.000 0.902 29 S HN 0.318 nan 8.310 nan 0.000 0.440 30 A N 1.435 124.159 122.820 -0.161 0.000 1.865 30 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 30 A C 2.505 180.130 177.584 0.068 0.000 1.191 30 A CA 2.438 54.378 52.037 -0.161 0.000 0.623 30 A CB -1.485 17.238 19.000 -0.462 0.000 0.826 30 A HN 1.052 nan 8.150 nan 0.000 0.444 31 V N -1.549 118.320 119.914 -0.076 0.000 2.407 31 V HA -0.045 4.071 4.120 -0.007 0.000 0.248 31 V C 2.357 178.469 176.094 0.030 0.000 1.055 31 V CA 2.082 64.367 62.300 -0.025 0.000 1.049 31 V CB -1.883 29.870 31.823 -0.117 0.000 0.662 31 V HN 0.463 nan 8.190 nan 0.000 0.455 32 G N 0.304 109.121 108.800 0.028 0.000 2.476 32 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 32 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 32 G C 1.768 176.696 174.900 0.048 0.000 1.164 32 G CA 1.663 46.788 45.100 0.042 0.000 0.768 32 G HN 0.935 nan 8.290 nan 0.000 0.560 33 A N 0.287 123.162 122.820 0.092 0.000 1.877 33 A HA 0.032 4.349 4.320 -0.007 0.000 0.216 33 A C 2.374 179.968 177.584 0.017 0.000 1.186 33 A CA 1.770 53.852 52.037 0.074 0.000 0.620 33 A CB -0.507 18.614 19.000 0.202 0.000 0.822 33 A HN 0.446 nan 8.150 nan 0.000 0.443 34 L N 0.101 121.365 121.223 0.069 0.000 2.141 34 L HA -0.107 4.229 4.340 -0.007 0.000 0.209 34 L C 2.101 178.973 176.870 0.003 0.000 1.094 34 L CA 2.173 57.024 54.840 0.019 0.000 0.763 34 L CB -0.665 41.437 42.059 0.073 0.000 0.908 34 L HN 0.527 nan 8.230 nan 0.000 0.437 35 E N -0.561 119.648 120.200 0.016 0.000 2.077 35 E HA -0.219 4.127 4.350 -0.007 0.000 0.193 35 E C 2.212 178.808 176.600 -0.006 0.000 0.989 35 E CA 1.240 57.649 56.400 0.015 0.000 0.800 35 E CB -0.308 29.411 29.700 0.031 0.000 0.746 35 E HN 0.637 nan 8.360 nan 0.000 0.452 36 A N 1.048 123.843 122.820 -0.043 0.000 1.902 36 A HA -0.211 4.105 4.320 -0.007 0.000 0.217 36 A C 2.099 179.616 177.584 -0.112 0.000 1.181 36 A CA 1.147 53.123 52.037 -0.102 0.000 0.623 36 A CB -0.260 18.595 19.000 -0.242 0.000 0.818 36 A HN 0.093 nan 8.150 nan 0.000 0.443 37 Q N -0.877 118.861 119.800 -0.103 0.000 2.119 37 Q HA -0.119 4.217 4.340 -0.007 0.000 0.201 37 Q C 2.069 178.048 176.000 -0.035 0.000 0.972 37 Q CA 1.316 57.070 55.803 -0.081 0.000 0.847 37 Q CB -0.656 28.037 28.738 -0.074 0.000 0.903 37 Q HN 0.598 nan 8.270 nan 0.000 0.433 38 L N 1.132 122.345 121.223 -0.017 0.000 2.141 38 L HA -0.103 4.233 4.340 -0.007 0.000 0.209 38 L C 2.181 179.059 176.870 0.014 0.000 1.094 38 L CA 1.670 56.513 54.840 0.005 0.000 0.763 38 L CB -0.327 41.742 42.059 0.018 0.000 0.908 38 L HN -0.024 nan 8.230 nan 0.000 0.437 39 K N -0.470 119.938 120.400 0.014 0.000 2.025 39 K HA -0.109 4.207 4.320 -0.007 0.000 0.207 39 K C 2.045 178.667 176.600 0.036 0.000 1.049 39 K CA 1.261 57.568 56.287 0.033 0.000 0.933 39 K CB -0.450 32.079 32.500 0.047 0.000 0.714 39 K HN 0.249 nan 8.250 nan 0.000 0.438 40 L N 1.324 122.560 121.223 0.022 0.000 2.127 40 L HA -0.171 4.165 4.340 -0.007 0.000 0.211 40 L C 2.330 179.219 176.870 0.031 0.000 1.089 40 L CA 1.713 56.574 54.840 0.034 0.000 0.757 40 L CB -0.850 41.211 42.059 0.005 0.000 0.899 40 L HN 0.145 nan 8.230 nan 0.000 0.434 41 K N -1.114 119.298 120.400 0.019 0.000 2.128 41 K HA -0.037 4.279 4.320 -0.007 0.000 0.202 41 K C 1.938 178.552 176.600 0.023 0.000 1.050 41 K CA 1.362 57.661 56.287 0.019 0.000 0.966 41 K CB 0.121 32.628 32.500 0.011 0.000 0.759 41 K HN 0.401 nan 8.250 nan 0.000 0.454 42 T N -4.532 110.037 114.554 0.025 0.000 3.015 42 T HA 0.264 4.610 4.350 -0.007 0.000 0.250 42 T C 1.400 176.118 174.700 0.030 0.000 1.057 42 T CA 0.436 62.552 62.100 0.027 0.000 1.066 42 T CB 0.570 69.454 68.868 0.027 0.000 0.959 42 T HN 0.271 nan 8.240 nan 0.000 0.488 43 G N 1.635 110.456 108.800 0.035 0.000 2.175 43 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.244 43 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.244 43 G C -0.122 174.802 174.900 0.041 0.000 0.982 43 G CA -0.003 45.121 45.100 0.040 0.000 0.641 43 G HN 0.681 nan 8.290 nan 0.000 0.527 44 K N -0.036 120.388 120.400 0.039 0.000 2.185 44 K HA 0.658 4.974 4.320 -0.007 0.000 0.269 44 K C -0.771 175.856 176.600 0.045 0.000 0.987 44 K CA -0.988 55.324 56.287 0.041 0.000 0.865 44 K CB 2.395 34.919 32.500 0.039 0.000 1.090 44 K HN 0.083 nan 8.250 nan 0.000 0.450 45 L N 4.662 125.914 121.223 0.049 0.000 2.255 45 L HA 0.297 4.633 4.340 -0.007 0.000 0.289 45 L C -0.935 175.967 176.870 0.052 0.000 1.046 45 L CA -0.433 54.439 54.840 0.053 0.000 0.816 45 L CB 1.115 43.210 42.059 0.060 0.000 1.197 45 L HN 0.473 nan 8.230 nan 0.000 0.427 46 V N 1.434 121.379 119.914 0.051 0.000 2.808 46 V HA 0.638 4.755 4.120 -0.007 0.000 0.308 46 V C -0.065 176.061 176.094 0.053 0.000 1.099 46 V CA -0.652 61.680 62.300 0.053 0.000 0.920 46 V CB 1.575 33.431 31.823 0.056 0.000 1.014 46 V HN 0.636 nan 8.190 nan 0.000 0.425 47 S N 5.200 120.933 115.700 0.055 0.000 2.505 47 S HA 0.608 5.074 4.470 -0.007 0.000 0.276 47 S C -0.019 174.608 174.600 0.045 0.000 1.274 47 S CA -0.344 57.887 58.200 0.051 0.000 1.053 47 S CB 0.284 63.519 63.200 0.058 0.000 0.919 47 S HN 0.648 nan 8.310 nan 0.000 0.490 48 L N 1.996 123.235 121.223 0.026 0.000 2.416 48 L HA 0.411 4.747 4.340 -0.007 0.000 0.262 48 L C 0.892 177.741 176.870 -0.035 0.000 1.093 48 L CA -0.619 54.229 54.840 0.013 0.000 0.801 48 L CB 0.868 42.932 42.059 0.009 0.000 1.191 48 L HN 0.494 nan 8.230 nan 0.000 0.459 49 S N 0.474 116.147 115.700 -0.045 0.000 2.414 49 S HA 0.256 4.722 4.470 -0.007 0.000 0.290 49 S C 0.913 175.333 174.600 -0.300 0.000 1.160 49 S CA -0.180 57.939 58.200 -0.134 0.000 1.069 49 S CB 0.756 63.882 63.200 -0.123 0.000 1.012 49 S HN 0.668 nan 8.310 nan 0.000 0.510 50 A N 4.465 127.041 122.820 -0.407 0.000 2.014 50 A HA -0.037 4.279 4.320 -0.007 0.000 0.218 50 A C 2.033 179.268 177.584 -0.583 0.000 1.163 50 A CA 1.278 52.900 52.037 -0.693 0.000 0.652 50 A CB -0.542 17.620 19.000 -1.397 0.000 0.808 50 A HN 0.765 nan 8.150 nan 0.000 0.449 51 Q N 0.558 120.125 119.800 -0.389 0.000 2.119 51 Q HA -0.148 4.188 4.340 -0.007 0.000 0.201 51 Q C 1.803 177.398 176.000 -0.676 0.000 0.972 51 Q CA 1.961 57.537 55.803 -0.378 0.000 0.847 51 Q CB -0.589 28.013 28.738 -0.227 0.000 0.903 51 Q HN 0.813 nan 8.270 nan 0.000 0.433 52 N N -1.045 117.054 118.700 -1.002 0.000 2.061 52 N HA -0.196 4.540 4.740 -0.007 0.000 0.193 52 N C 1.544 176.780 175.510 -0.457 0.000 1.030 52 N CA 1.355 53.878 53.050 -0.878 0.000 0.856 52 N CB -0.085 38.127 38.487 -0.458 0.000 1.023 52 N HN 0.288 nan 8.380 nan 0.000 0.424 53 L N 0.089 121.033 121.223 -0.465 0.000 2.109 53 L HA -0.083 4.253 4.340 -0.007 0.000 0.207 53 L C 2.369 179.031 176.870 -0.347 0.000 1.086 53 L CA 0.412 54.963 54.840 -0.482 0.000 0.760 53 L CB -0.301 41.437 42.059 -0.534 0.000 0.910 53 L HN 0.087 nan 8.230 nan 0.000 0.437 54 V N 0.114 119.797 119.914 -0.385 0.000 2.287 54 V HA -0.301 3.815 4.120 -0.007 0.000 0.248 54 V C 1.925 177.997 176.094 -0.038 0.000 1.053 54 V CA 2.057 64.271 62.300 -0.144 0.000 1.027 54 V CB -0.457 31.257 31.823 -0.183 0.000 0.646 54 V HN 0.469 nan 8.190 nan 0.000 0.447 55 D N -1.429 118.910 120.400 -0.101 0.000 2.289 55 D HA -0.032 4.604 4.640 -0.007 0.000 0.207 55 D C 1.799 178.081 176.300 -0.030 0.000 0.966 55 D CA 1.160 55.153 54.000 -0.013 0.000 0.868 55 D CB -0.017 40.840 40.800 0.095 0.000 0.943 55 D HN 0.506 nan 8.370 nan 0.000 0.514 56 c N -0.623 117.872 118.600 -0.175 0.000 2.964 56 c HA 0.210 4.776 4.570 -0.007 0.000 0.358 56 c C 1.408 175.187 174.090 -0.518 0.000 1.289 56 c CA -0.525 55.648 56.329 -0.259 0.000 1.856 56 c CB -0.033 42.348 42.510 -0.215 0.000 2.488 56 c HN 0.127 nan 8.230 nan 0.000 0.604 57 S N 2.138 117.435 115.700 -0.672 0.000 3.729 57 S HA 0.318 4.784 4.470 -0.007 0.000 0.235 57 S C 0.723 175.306 174.600 -0.028 0.000 1.367 57 S CA 0.113 58.011 58.200 -0.503 0.000 0.907 57 S CB -0.476 62.386 63.200 -0.564 0.000 1.471 57 S HN 0.705 nan 8.310 nan 0.000 0.476 58 T N 0.570 115.179 114.554 0.092 0.000 2.579 58 T HA 0.348 4.694 4.350 -0.007 0.000 0.214 58 T C 1.336 176.080 174.700 0.072 0.000 0.899 58 T CA 0.047 62.181 62.100 0.056 0.000 1.323 58 T CB -0.632 68.255 68.868 0.032 0.000 2.982 58 T HN 0.423 nan 8.240 nan 0.000 0.440 59 E N 1.132 121.346 120.200 0.023 0.000 2.136 59 E HA -0.313 4.033 4.350 -0.007 0.000 0.208 59 E C 1.979 178.552 176.600 -0.045 0.000 1.035 59 E CA 1.798 58.191 56.400 -0.013 0.000 0.838 59 E CB -0.268 29.421 29.700 -0.018 0.000 0.748 59 E HN 0.540 nan 8.360 nan 0.000 0.459 60 K N -0.891 119.454 120.400 -0.091 0.000 2.360 60 K HA -0.159 4.157 4.320 -0.007 0.000 0.201 60 K C 0.972 177.290 176.600 -0.469 0.000 1.046 60 K CA 1.128 57.224 56.287 -0.319 0.000 0.945 60 K CB -0.045 32.153 32.500 -0.503 0.000 0.750 60 K HN 0.403 nan 8.250 nan 0.000 0.464 61 Y N -0.340 119.953 120.300 -0.011 0.000 2.660 61 Y HA 0.229 4.775 4.550 -0.006 0.000 0.254 61 Y C 1.183 177.082 175.900 -0.002 0.000 1.176 61 Y CA -0.163 57.929 58.100 -0.014 0.000 1.195 61 Y CB 0.912 39.372 38.460 0.001 0.000 1.190 61 Y HN 0.155 nan 8.280 nan 0.000 0.535 62 G N 0.833 109.678 108.800 0.076 0.000 2.203 62 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.263 62 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.263 62 G C -0.183 174.713 174.900 -0.008 0.000 1.012 62 G CA 0.132 45.294 45.100 0.104 0.000 0.749 62 G HN 0.316 nan 8.290 nan 0.000 0.512 63 N N 0.314 118.916 118.700 -0.163 0.000 2.473 63 N HA 0.458 5.194 4.740 -0.007 0.000 0.291 63 N C 0.630 175.920 175.510 -0.367 0.000 1.083 63 N CA -0.266 52.456 53.050 -0.547 0.000 0.951 63 N CB 1.088 39.075 38.487 -0.834 0.000 1.164 63 N HN 0.481 nan 8.380 nan 0.000 0.480 64 K N 0.728 120.880 120.400 -0.413 0.000 3.045 64 K HA 0.315 4.631 4.320 -0.007 0.000 0.211 64 K C 0.935 177.504 176.600 -0.051 0.000 1.141 64 K CA -0.619 55.558 56.287 -0.183 0.000 1.036 64 K CB 0.270 32.669 32.500 -0.168 0.000 0.851 64 K HN 0.688 nan 8.250 nan 0.000 0.462 65 G N 1.424 110.274 108.800 0.083 0.000 2.629 65 G HA2 -0.405 3.551 3.960 -0.007 0.000 0.313 65 G HA3 -0.405 3.551 3.960 -0.007 0.000 0.313 65 G C 1.017 176.090 174.900 0.288 0.000 1.217 65 G CA 0.528 45.772 45.100 0.240 0.000 0.994 65 G HN 0.453 nan 8.290 nan 0.000 0.549 66 c N 1.586 120.273 118.600 0.145 0.000 2.511 66 c HA 0.181 4.747 4.570 -0.007 0.000 0.277 66 c C 1.990 176.138 174.090 0.098 0.000 1.451 66 c CA 0.843 57.249 56.329 0.128 0.000 1.735 66 c CB -1.315 41.235 42.510 0.065 0.000 1.704 66 c HN 0.542 nan 8.230 nan 0.000 0.571 67 N N 0.695 119.428 118.700 0.055 0.000 2.251 67 N HA 0.293 5.029 4.740 -0.007 0.000 0.217 67 N C 0.731 176.197 175.510 -0.073 0.000 1.124 67 N CA 0.857 53.901 53.050 -0.010 0.000 0.843 67 N CB 0.510 38.972 38.487 -0.043 0.000 1.024 67 N HN 0.618 nan 8.380 nan 0.000 0.501 68 G N -1.217 107.567 108.800 -0.027 0.000 2.541 68 G HA2 0.310 4.266 3.960 -0.007 0.000 0.686 68 G HA3 0.310 4.266 3.960 -0.007 0.000 0.686 68 G C -0.320 174.028 174.900 -0.920 0.000 1.286 68 G CA -0.550 44.409 45.100 -0.236 0.000 0.894 68 G HN 0.537 nan 8.290 nan 0.000 0.575 69 G N -1.898 106.099 108.800 -1.338 0.000 2.325 69 G HA2 0.657 4.613 3.960 -0.007 0.000 0.295 69 G HA3 0.657 4.613 3.960 -0.007 0.000 0.295 69 G C -1.627 172.467 174.900 -1.343 0.000 1.274 69 G CA -0.265 43.699 45.100 -1.895 0.000 0.857 69 G HN 1.272 nan 8.290 nan 0.000 0.499 70 F N 0.339 119.881 119.950 -0.680 0.000 2.507 70 F HA 0.505 5.028 4.527 -0.007 0.000 0.325 70 F C 1.376 177.063 175.800 -0.188 0.000 1.116 70 F CA -0.900 56.909 58.000 -0.318 0.000 0.930 70 F CB 2.375 41.194 39.000 -0.300 0.000 1.146 70 F HN 0.300 nan 8.300 nan 0.000 0.447 71 M N 0.524 120.110 119.600 -0.022 0.000 2.159 71 M HA -0.130 4.346 4.480 -0.007 0.000 0.263 71 M C 2.284 178.150 176.300 -0.723 0.000 1.063 71 M CA 2.035 57.116 55.300 -0.365 0.000 1.110 71 M CB -0.814 31.593 32.600 -0.323 0.000 1.374 71 M HN 0.780 nan 8.290 nan 0.000 0.411 72 T N -2.454 111.870 114.554 -0.383 0.000 2.708 72 T HA -0.160 4.186 4.350 -0.007 0.000 0.266 72 T C 1.891 176.226 174.700 -0.609 0.000 1.037 72 T CA 1.966 63.721 62.100 -0.575 0.000 1.146 72 T CB -1.407 67.292 68.868 -0.281 0.000 0.865 72 T HN 0.554 nan 8.240 nan 0.000 0.435 73 T N 0.212 114.613 114.554 -0.255 0.000 2.951 73 T HA 0.329 4.675 4.350 -0.007 0.000 0.268 73 T C 2.302 176.911 174.700 -0.152 0.000 1.073 73 T CA 0.797 62.858 62.100 -0.064 0.000 1.134 73 T CB -0.698 68.244 68.868 0.123 0.000 0.884 73 T HN 0.505 nan 8.240 nan 0.000 0.479 74 A N 1.423 124.126 122.820 -0.194 0.000 1.883 74 A HA 0.076 4.393 4.320 -0.007 0.000 0.217 74 A C 1.960 179.438 177.584 -0.177 0.000 1.186 74 A CA 1.423 53.361 52.037 -0.165 0.000 0.624 74 A CB -1.112 17.790 19.000 -0.164 0.000 0.822 74 A HN 0.479 nan 8.150 nan 0.000 0.444 75 F N -0.322 119.519 119.950 -0.182 0.000 2.102 75 F HA -0.157 4.366 4.527 -0.006 0.000 0.298 75 F C 2.556 178.295 175.800 -0.101 0.000 1.105 75 F CA 1.519 59.414 58.000 -0.174 0.000 1.239 75 F CB -1.191 37.640 39.000 -0.281 0.000 0.991 75 F HN 0.260 nan 8.300 nan 0.000 0.474 76 Q N -0.231 119.608 119.800 0.066 0.000 2.077 76 Q HA -0.273 4.063 4.340 -0.007 0.000 0.206 76 Q C 2.171 178.187 176.000 0.027 0.000 0.989 76 Q CA 2.010 57.923 55.803 0.183 0.000 0.853 76 Q CB -1.052 27.883 28.738 0.328 0.000 0.907 76 Q HN 0.524 nan 8.270 nan 0.000 0.418 77 Y N 0.337 120.372 120.300 -0.443 0.000 2.069 77 Y HA -0.283 4.262 4.550 -0.007 0.000 0.278 77 Y C 1.817 177.573 175.900 -0.240 0.000 1.175 77 Y CA 2.296 60.007 58.100 -0.647 0.000 1.134 77 Y CB -0.467 37.415 38.460 -0.963 0.000 0.965 77 Y HN 0.203 nan 8.280 nan 0.000 0.498 78 I N -0.034 120.384 120.570 -0.253 0.000 2.194 78 I HA -0.360 3.806 4.170 -0.007 0.000 0.246 78 I C 2.371 178.347 176.117 -0.235 0.000 1.093 78 I CA 1.845 62.980 61.300 -0.274 0.000 1.355 78 I CB -0.559 37.434 38.000 -0.013 0.000 1.046 78 I HN 0.310 nan 8.210 nan 0.000 0.413 79 I N 0.741 121.254 120.570 -0.095 0.000 2.113 79 I HA -0.299 3.867 4.170 -0.007 0.000 0.238 79 I C 2.199 178.264 176.117 -0.088 0.000 1.070 79 I CA 1.518 62.792 61.300 -0.044 0.000 1.332 79 I CB -0.595 37.434 38.000 0.049 0.000 1.044 79 I HN 0.203 nan 8.210 nan 0.000 0.402 80 D N 0.652 121.005 120.400 -0.078 0.000 2.133 80 D HA -0.230 4.406 4.640 -0.007 0.000 0.195 80 D C 1.827 178.036 176.300 -0.153 0.000 0.997 80 D CA 1.458 55.425 54.000 -0.055 0.000 0.840 80 D CB -0.617 40.222 40.800 0.065 0.000 0.947 80 D HN 0.275 nan 8.370 nan 0.000 0.452 81 N N 0.879 119.355 118.700 -0.374 0.000 2.494 81 N HA -0.112 4.624 4.740 -0.007 0.000 0.182 81 N C -0.229 175.102 175.510 -0.298 0.000 1.076 81 N CA 0.291 53.061 53.050 -0.468 0.000 0.908 81 N CB -0.107 37.752 38.487 -1.047 0.000 0.967 81 N HN 0.096 nan 8.380 nan 0.000 0.449 82 K N -2.027 118.249 120.400 -0.207 0.000 3.012 82 K HA -0.175 4.141 4.320 -0.007 0.000 0.259 82 K C 0.073 176.630 176.600 -0.072 0.000 0.989 82 K CA 0.678 56.904 56.287 -0.102 0.000 0.728 82 K CB -2.523 29.956 32.500 -0.035 0.000 1.260 82 K HN 0.307 nan 8.250 nan 0.000 0.480 83 G N -0.142 108.561 108.800 -0.161 0.000 2.340 83 G HA2 0.456 4.412 3.960 -0.007 0.000 0.300 83 G HA3 0.456 4.412 3.960 -0.007 0.000 0.300 83 G C -1.806 173.031 174.900 -0.104 0.000 1.488 83 G CA -0.590 44.484 45.100 -0.044 0.000 0.878 83 G HN 0.407 nan 8.290 nan 0.000 0.618 84 I N 0.310 120.942 120.570 0.104 0.000 2.656 84 I HA 0.447 4.613 4.170 -0.007 0.000 0.292 84 I C -1.068 175.217 176.117 0.282 0.000 1.144 84 I CA -0.941 60.465 61.300 0.176 0.000 1.038 84 I CB 1.969 40.019 38.000 0.084 0.000 1.244 84 I HN 0.500 nan 8.210 nan 0.000 0.420 85 D N 4.405 125.037 120.400 0.386 0.000 2.360 85 D HA 0.204 4.840 4.640 -0.007 0.000 0.242 85 D C 0.032 176.451 176.300 0.198 0.000 1.184 85 D CA 0.109 54.299 54.000 0.318 0.000 0.930 85 D CB 1.188 42.227 40.800 0.399 0.000 1.161 85 D HN 0.579 nan 8.370 nan 0.000 0.447 86 S N -0.706 115.101 115.700 0.179 0.000 2.603 86 S HA 0.020 4.486 4.470 -0.007 0.000 0.268 86 S C 0.852 175.519 174.600 0.112 0.000 1.317 86 S CA -0.542 57.732 58.200 0.124 0.000 1.012 86 S CB 1.352 64.625 63.200 0.120 0.000 0.926 86 S HN 0.448 nan 8.310 nan 0.000 0.539 87 D N 1.660 122.107 120.400 0.077 0.000 2.178 87 D HA -0.073 4.563 4.640 -0.007 0.000 0.201 87 D C 1.991 178.342 176.300 0.085 0.000 0.980 87 D CA 1.515 55.559 54.000 0.073 0.000 0.842 87 D CB -0.426 40.412 40.800 0.063 0.000 0.948 87 D HN 0.694 nan 8.370 nan 0.000 0.472 88 A N 0.081 122.942 122.820 0.069 0.000 1.877 88 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 88 A C 2.340 179.925 177.584 0.002 0.000 1.186 88 A CA 2.330 54.393 52.037 0.043 0.000 0.620 88 A CB -0.923 18.103 19.000 0.044 0.000 0.822 88 A HN 0.387 nan 8.150 nan 0.000 0.443 89 S N -2.962 112.733 115.700 -0.008 0.000 2.428 89 S HA -0.028 4.438 4.470 -0.007 0.000 0.230 89 S C 0.462 175.020 174.600 -0.070 0.000 1.014 89 S CA 0.954 59.053 58.200 -0.167 0.000 0.957 89 S CB -0.212 62.920 63.200 -0.114 0.000 0.784 89 S HN 0.544 nan 8.310 nan 0.000 0.499 90 Y N 3.007 123.267 120.300 -0.066 0.000 2.563 90 Y HA 0.460 5.006 4.550 -0.007 0.000 0.351 90 Y C -3.068 172.834 175.900 0.002 0.000 1.087 90 Y CA -3.569 54.512 58.100 -0.031 0.000 1.272 90 Y CB 1.039 39.509 38.460 0.016 0.000 1.095 90 Y HN 0.063 nan 8.280 nan 0.000 0.620 91 P HA 0.082 nan 4.420 nan 0.000 0.277 91 P C -0.822 176.581 177.300 0.172 0.000 1.240 91 P CA -0.131 63.066 63.100 0.163 0.000 0.798 91 P CB 1.228 32.989 31.700 0.101 0.000 0.979 92 Y N 2.967 123.294 120.300 0.045 0.000 2.496 92 Y HA 0.068 4.615 4.550 -0.006 0.000 0.334 92 Y C 1.229 177.166 175.900 0.061 0.000 1.080 92 Y CA 0.455 58.576 58.100 0.034 0.000 1.355 92 Y CB 0.511 39.035 38.460 0.108 0.000 1.193 92 Y HN 0.213 nan 8.280 nan 0.000 0.523 93 K N 4.671 124.696 120.400 -0.624 0.000 2.373 93 K HA 0.315 4.632 4.320 -0.007 0.000 0.200 93 K C 0.625 176.896 176.600 -0.549 0.000 1.054 93 K CA 0.476 56.514 56.287 -0.415 0.000 1.065 93 K CB 0.196 32.575 32.500 -0.202 0.000 0.886 93 K HN 0.773 nan 8.250 nan 0.000 0.546 94 A N 2.479 124.593 122.820 -1.177 0.000 2.791 94 A HA -0.205 4.111 4.320 -0.007 0.000 0.292 94 A C 0.240 177.680 177.584 -0.239 0.000 1.487 94 A CA 1.626 53.297 52.037 -0.610 0.000 0.760 94 A CB -2.171 16.717 19.000 -0.187 0.000 1.031 94 A HN 0.569 nan 8.150 nan 0.000 0.503 95 M N -2.671 116.795 119.600 -0.224 0.000 2.660 95 M HA 0.498 4.974 4.480 -0.007 0.000 0.281 95 M C -1.717 174.540 176.300 -0.072 0.000 1.131 95 M CA -0.936 54.305 55.300 -0.099 0.000 0.858 95 M CB 0.825 33.377 32.600 -0.080 0.000 1.732 95 M HN 0.068 nan 8.290 nan 0.000 0.516 96 D N 2.861 123.245 120.400 -0.028 0.000 2.424 96 D HA 0.588 5.224 4.640 -0.007 0.000 0.244 96 D C -0.720 175.577 176.300 -0.005 0.000 1.134 96 D CA 0.461 54.456 54.000 -0.008 0.000 0.881 96 D CB 1.099 41.903 40.800 0.006 0.000 1.191 96 D HN 0.485 nan 8.370 nan 0.000 0.445 97 L N 0.808 122.039 121.223 0.014 0.000 2.359 97 L HA 0.368 4.704 4.340 -0.007 0.000 0.256 97 L C 0.296 177.198 176.870 0.053 0.000 1.026 97 L CA -1.142 53.718 54.840 0.033 0.000 0.828 97 L CB 1.763 43.858 42.059 0.060 0.000 1.406 97 L HN 0.124 nan 8.230 nan 0.000 0.413 98 K N 0.348 120.778 120.400 0.050 0.000 2.414 98 K HA 0.116 4.432 4.320 -0.007 0.000 0.272 98 K C -0.243 176.418 176.600 0.102 0.000 0.993 98 K CA -0.357 55.965 56.287 0.059 0.000 0.964 98 K CB 0.801 33.325 32.500 0.041 0.000 0.925 98 K HN 0.643 nan 8.250 nan 0.000 0.487 99 c N 3.716 122.386 118.600 0.116 0.000 2.596 99 c HA 0.008 4.574 4.570 -0.007 0.000 0.414 99 c C 0.783 174.976 174.090 0.173 0.000 1.396 99 c CA 0.270 56.711 56.329 0.187 0.000 1.698 99 c CB -0.596 42.020 42.510 0.177 0.000 2.572 99 c HN 0.931 nan 8.230 nan 0.000 0.604 100 Q N 3.295 123.223 119.800 0.215 0.000 2.115 100 Q HA 0.131 4.467 4.340 -0.007 0.000 0.249 100 Q C -0.608 175.333 176.000 -0.098 0.000 0.830 100 Q CA -0.490 55.263 55.803 -0.083 0.000 1.104 100 Q CB 0.262 28.757 28.738 -0.405 0.000 1.207 100 Q HN 0.911 nan 8.270 nan 0.000 0.464 101 Y N 1.258 121.664 120.300 0.176 0.000 2.788 101 Y HA -0.008 4.538 4.550 -0.007 0.000 0.341 101 Y C -0.503 175.462 175.900 0.108 0.000 1.258 101 Y CA 0.741 58.989 58.100 0.246 0.000 1.503 101 Y CB 0.597 39.239 38.460 0.304 0.000 1.325 101 Y HN 0.093 nan 8.280 nan 0.000 0.614 102 D N 2.750 122.657 120.400 -0.823 0.000 2.613 102 D HA 0.128 4.764 4.640 -0.007 0.000 0.230 102 D C 0.219 176.079 176.300 -0.732 0.000 1.365 102 D CA 0.092 53.750 54.000 -0.571 0.000 0.976 102 D CB 1.211 41.926 40.800 -0.142 0.000 1.415 102 D HN 0.573 nan 8.370 nan 0.000 0.589 103 S N 3.513 118.840 115.700 -0.621 0.000 2.440 103 S HA -0.223 4.243 4.470 -0.007 0.000 0.238 103 S C 1.709 176.200 174.600 -0.182 0.000 1.010 103 S CA 0.905 58.929 58.200 -0.293 0.000 0.972 103 S CB -0.072 63.091 63.200 -0.062 0.000 0.774 103 S HN 0.583 nan 8.310 nan 0.000 0.501 104 K N 0.649 120.909 120.400 -0.234 0.000 2.147 104 K HA -0.114 4.202 4.320 -0.007 0.000 0.205 104 K C 0.462 176.759 176.600 -0.505 0.000 1.049 104 K CA 1.195 57.252 56.287 -0.384 0.000 0.936 104 K CB -0.182 31.996 32.500 -0.537 0.000 0.722 104 K HN 0.587 nan 8.250 nan 0.000 0.446 105 Y N 0.706 120.958 120.300 -0.081 0.000 2.658 105 Y HA 0.208 4.753 4.550 -0.007 0.000 0.276 105 Y C 0.150 176.068 175.900 0.031 0.000 1.167 105 Y CA -0.667 57.420 58.100 -0.022 0.000 1.230 105 Y CB 0.271 38.720 38.460 -0.018 0.000 1.144 105 Y HN -0.062 nan 8.280 nan 0.000 0.529 106 R N 1.259 121.828 120.500 0.116 0.000 2.522 106 R HA 0.262 4.598 4.340 -0.007 0.000 0.284 106 R C 0.664 177.045 176.300 0.137 0.000 1.032 106 R CA 0.764 56.973 56.100 0.181 0.000 1.049 106 R CB 0.755 31.165 30.300 0.183 0.000 0.956 106 R HN 0.340 nan 8.270 nan 0.000 0.422 107 A N 3.491 126.398 122.820 0.145 0.000 2.259 107 A HA 0.429 4.745 4.320 -0.007 0.000 0.213 107 A C -0.003 177.629 177.584 0.080 0.000 1.209 107 A CA 0.605 52.704 52.037 0.105 0.000 0.910 107 A CB 0.537 19.601 19.000 0.107 0.000 0.946 107 A HN 0.803 nan 8.150 nan 0.000 0.497 108 A N -1.819 121.051 122.820 0.083 0.000 2.610 108 A HA 0.696 5.012 4.320 -0.007 0.000 0.291 108 A C -0.495 177.117 177.584 0.047 0.000 1.086 108 A CA 0.280 52.350 52.037 0.056 0.000 0.677 108 A CB 0.588 19.615 19.000 0.046 0.000 1.278 108 A HN 0.520 nan 8.150 nan 0.000 0.414 109 T N -1.279 113.290 114.554 0.025 0.000 2.887 109 T HA 0.637 4.984 4.350 -0.007 0.000 0.292 109 T C -1.382 173.315 174.700 -0.005 0.000 1.087 109 T CA -0.229 61.875 62.100 0.007 0.000 1.009 109 T CB 1.435 70.307 68.868 0.006 0.000 1.203 109 T HN 1.825 nan 8.240 nan 0.000 0.518 110 C N 1.528 120.820 119.300 -0.014 0.000 2.535 110 C HA 0.732 5.188 4.460 -0.007 0.000 0.319 110 C C 1.334 176.316 174.990 -0.014 0.000 1.171 110 C CA -0.270 58.737 59.018 -0.019 0.000 1.394 110 C CB 0.924 28.660 27.740 -0.006 0.000 1.990 110 C HN 0.989 nan 8.230 nan 0.000 0.466 111 S N 2.481 118.169 115.700 -0.022 0.000 2.499 111 S HA 0.163 4.629 4.470 -0.007 0.000 0.225 111 S C -0.054 174.533 174.600 -0.021 0.000 1.050 111 S CA 0.184 58.373 58.200 -0.018 0.000 0.928 111 S CB 0.033 63.220 63.200 -0.022 0.000 0.803 111 S HN 0.861 nan 8.310 nan 0.000 0.506 112 K N 0.292 120.668 120.400 -0.040 0.000 2.562 112 K HA 0.519 4.835 4.320 -0.007 0.000 0.267 112 K C -1.568 174.975 176.600 -0.095 0.000 0.938 112 K CA -1.080 55.162 56.287 -0.076 0.000 0.840 112 K CB 1.007 33.438 32.500 -0.116 0.000 1.390 112 K HN 0.168 nan 8.250 nan 0.000 0.428 113 Y N -1.447 118.742 120.300 -0.186 0.000 2.562 113 Y HA 0.792 5.337 4.550 -0.007 0.000 0.343 113 Y C -1.145 174.561 175.900 -0.325 0.000 1.025 113 Y CA -0.899 57.012 58.100 -0.316 0.000 1.082 113 Y CB 2.503 40.864 38.460 -0.165 0.000 1.264 113 Y HN 0.557 nan 8.280 nan 0.000 0.478 114 T N 2.652 116.936 114.554 -0.449 0.000 2.879 114 T HA 0.319 4.665 4.350 -0.007 0.000 0.290 114 T C -1.228 173.366 174.700 -0.178 0.000 0.993 114 T CA -0.909 60.925 62.100 -0.444 0.000 0.975 114 T CB 1.098 69.569 68.868 -0.661 0.000 0.981 114 T HN 0.689 nan 8.240 nan 0.000 0.439 115 E N 2.824 123.033 120.200 0.015 0.000 2.216 115 E HA 0.513 4.859 4.350 -0.007 0.000 0.279 115 E C -0.353 176.318 176.600 0.118 0.000 0.997 115 E CA -0.745 55.737 56.400 0.138 0.000 0.817 115 E CB 1.601 31.414 29.700 0.187 0.000 1.096 115 E HN 0.426 nan 8.360 nan 0.000 0.393 116 L N 3.100 124.407 121.223 0.141 0.000 2.421 116 L HA 0.377 4.713 4.340 -0.007 0.000 0.263 116 L C -2.039 174.871 176.870 0.067 0.000 1.122 116 L CA -2.313 52.592 54.840 0.107 0.000 0.804 116 L CB 0.189 42.306 42.059 0.098 0.000 1.150 116 L HN 0.274 nan 8.230 nan 0.000 0.457 117 P HA -0.053 nan 4.420 nan 0.000 0.268 117 P C -0.821 176.491 177.300 0.019 0.000 1.204 117 P CA -0.102 63.029 63.100 0.050 0.000 0.768 117 P CB 0.109 31.838 31.700 0.049 0.000 0.842 118 Y N 2.818 123.058 120.300 -0.100 0.000 2.881 118 Y HA 0.108 4.654 4.550 -0.006 0.000 0.335 118 Y C 1.775 177.609 175.900 -0.111 0.000 1.263 118 Y CA 1.999 59.990 58.100 -0.181 0.000 1.572 118 Y CB -0.389 37.940 38.460 -0.218 0.000 1.237 118 Y HN 0.838 nan 8.280 nan 0.000 0.568 119 G N 4.617 112.990 108.800 -0.711 0.000 2.189 119 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.267 119 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.267 119 G C 0.358 175.181 174.900 -0.128 0.000 0.975 119 G CA 0.137 44.979 45.100 -0.431 0.000 0.644 119 G HN 0.566 nan 8.290 nan 0.000 0.537 120 R N 0.917 121.369 120.500 -0.079 0.000 2.325 120 R HA 0.278 4.614 4.340 -0.007 0.000 0.323 120 R C 1.286 177.605 176.300 0.032 0.000 1.177 120 R CA 0.013 56.113 56.100 0.001 0.000 1.018 120 R CB 0.250 30.562 30.300 0.020 0.000 1.070 120 R HN 0.630 nan 8.270 nan 0.000 0.495 121 E N 1.071 121.327 120.200 0.092 0.000 2.152 121 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 121 E C 0.945 177.688 176.600 0.239 0.000 0.983 121 E CA 1.148 57.694 56.400 0.242 0.000 0.818 121 E CB 0.331 30.234 29.700 0.338 0.000 0.758 121 E HN 0.549 nan 8.360 nan 0.000 0.467 122 D N 0.729 121.195 120.400 0.110 0.000 2.117 122 D HA -0.137 4.499 4.640 -0.007 0.000 0.198 122 D C 2.002 178.344 176.300 0.069 0.000 0.982 122 D CA 0.842 54.877 54.000 0.058 0.000 0.828 122 D CB -0.578 40.237 40.800 0.026 0.000 0.967 122 D HN 0.073 nan 8.370 nan 0.000 0.464 123 V N 0.684 120.638 119.914 0.066 0.000 2.427 123 V HA -0.177 3.939 4.120 -0.007 0.000 0.248 123 V C 2.603 178.739 176.094 0.071 0.000 1.051 123 V CA 1.135 63.471 62.300 0.060 0.000 1.048 123 V CB -0.652 31.201 31.823 0.050 0.000 0.666 123 V HN 0.130 nan 8.190 nan 0.000 0.456 124 L N 0.629 121.892 121.223 0.066 0.000 2.046 124 L HA -0.174 4.162 4.340 -0.007 0.000 0.208 124 L C 2.424 179.405 176.870 0.184 0.000 1.077 124 L CA 2.216 57.069 54.840 0.023 0.000 0.747 124 L CB -0.826 41.103 42.059 -0.218 0.000 0.896 124 L HN 0.298 nan 8.230 nan 0.000 0.432 125 K N -0.341 120.261 120.400 0.337 0.000 2.009 125 K HA -0.295 4.021 4.320 -0.007 0.000 0.210 125 K C 2.161 178.852 176.600 0.153 0.000 1.049 125 K CA 2.059 58.460 56.287 0.189 0.000 0.929 125 K CB -0.320 32.075 32.500 -0.175 0.000 0.714 125 K HN 0.573 nan 8.250 nan 0.000 0.440 126 E N -0.092 120.169 120.200 0.101 0.000 2.085 126 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 126 E C 1.783 178.449 176.600 0.109 0.000 0.994 126 E CA 1.252 57.713 56.400 0.102 0.000 0.801 126 E CB -0.220 29.518 29.700 0.063 0.000 0.743 126 E HN 0.435 nan 8.360 nan 0.000 0.453 127 A N 0.637 123.498 122.820 0.068 0.000 1.902 127 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 127 A C 2.451 180.048 177.584 0.022 0.000 1.181 127 A CA 1.544 53.556 52.037 -0.043 0.000 0.623 127 A CB -0.749 18.177 19.000 -0.123 0.000 0.818 127 A HN 0.245 nan 8.150 nan 0.000 0.443 128 V N -0.246 119.787 119.914 0.198 0.000 2.343 128 V HA -0.259 3.857 4.120 -0.007 0.000 0.247 128 V C 3.029 179.451 176.094 0.546 0.000 1.051 128 V CA 2.036 64.567 62.300 0.384 0.000 1.036 128 V CB -1.136 31.053 31.823 0.611 0.000 0.654 128 V HN 0.631 nan 8.190 nan 0.000 0.451 129 A N 0.109 123.204 122.820 0.459 0.000 1.897 129 A HA -0.150 4.166 4.320 -0.007 0.000 0.215 129 A C 2.013 179.784 177.584 0.312 0.000 1.181 129 A CA 1.843 54.086 52.037 0.343 0.000 0.620 129 A CB -0.429 18.744 19.000 0.287 0.000 0.821 129 A HN 0.589 nan 8.150 nan 0.000 0.443 130 N N -1.266 117.567 118.700 0.220 0.000 2.388 130 N HA 0.038 4.774 4.740 -0.007 0.000 0.176 130 N C 1.329 176.906 175.510 0.112 0.000 1.062 130 N CA 0.879 54.021 53.050 0.154 0.000 0.895 130 N CB 0.130 38.668 38.487 0.086 0.000 1.018 130 N HN 0.256 nan 8.380 nan 0.000 0.456 131 K N -0.251 120.151 120.400 0.003 0.000 2.240 131 K HA 0.391 4.708 4.320 -0.007 0.000 0.202 131 K C 0.858 177.289 176.600 -0.281 0.000 1.053 131 K CA 0.558 56.737 56.287 -0.180 0.000 0.973 131 K CB 0.347 32.506 32.500 -0.568 0.000 0.924 131 K HN 0.196 nan 8.250 nan 0.000 0.477 132 G N -0.331 108.249 108.800 -0.366 0.000 2.357 132 G HA2 0.042 3.998 3.960 -0.007 0.000 0.289 132 G HA3 0.042 3.998 3.960 -0.007 0.000 0.289 132 G C -2.949 171.562 174.900 -0.648 0.000 1.302 132 G CA -1.189 43.306 45.100 -1.008 0.000 0.936 132 G HN -0.210 nan 8.290 nan 0.000 0.513 133 P HA 0.370 nan 4.420 nan 0.000 0.265 133 P C -0.220 177.024 177.300 -0.092 0.000 1.187 133 P CA -0.076 62.881 63.100 -0.239 0.000 0.766 133 P CB 0.968 32.564 31.700 -0.173 0.000 0.820 134 V N 3.273 123.192 119.914 0.010 0.000 2.495 134 V HA 0.236 4.353 4.120 -0.007 0.000 0.298 134 V C 0.200 176.344 176.094 0.084 0.000 1.031 134 V CA -0.460 61.879 62.300 0.066 0.000 0.871 134 V CB 1.891 33.739 31.823 0.041 0.000 0.988 134 V HN 0.423 nan 8.190 nan 0.000 0.432 135 S N 3.759 119.553 115.700 0.156 0.000 2.505 135 S HA 0.570 5.037 4.470 -0.007 0.000 0.276 135 S C -0.099 174.553 174.600 0.087 0.000 1.274 135 S CA -0.426 57.852 58.200 0.131 0.000 1.053 135 S CB 1.016 64.350 63.200 0.223 0.000 0.919 135 S HN 0.871 nan 8.310 nan 0.000 0.490 136 V N 0.583 120.510 119.914 0.022 0.000 3.181 136 V HA 1.034 5.150 4.120 -0.007 0.000 0.308 136 V C 0.117 176.206 176.094 -0.008 0.000 1.214 136 V CA -1.034 61.271 62.300 0.008 0.000 1.053 136 V CB 1.570 33.354 31.823 -0.066 0.000 1.069 136 V HN 0.800 nan 8.190 nan 0.000 0.441 137 G N -0.065 108.753 108.800 0.029 0.000 2.417 137 G HA2 0.784 4.740 3.960 -0.007 0.000 0.334 137 G HA3 0.784 4.740 3.960 -0.007 0.000 0.334 137 G C -0.621 174.281 174.900 0.003 0.000 1.150 137 G CA -0.250 44.856 45.100 0.009 0.000 0.923 137 G HN 1.896 nan 8.290 nan 0.000 0.485 138 V N -1.492 118.411 119.914 -0.019 0.000 3.130 138 V HA 0.687 4.803 4.120 -0.007 0.000 0.310 138 V C -1.181 174.891 176.094 -0.037 0.000 1.158 138 V CA -1.273 61.017 62.300 -0.018 0.000 1.029 138 V CB 2.195 34.012 31.823 -0.010 0.000 1.057 138 V HN 0.571 nan 8.190 nan 0.000 0.436 139 D N 1.797 122.185 120.400 -0.019 0.000 2.393 139 D HA 0.628 5.264 4.640 -0.007 0.000 0.232 139 D C 0.568 176.825 176.300 -0.072 0.000 1.192 139 D CA 0.334 54.331 54.000 -0.004 0.000 0.882 139 D CB 1.263 42.120 40.800 0.096 0.000 1.038 139 D HN 0.974 nan 8.370 nan 0.000 0.499 140 A N 4.647 127.291 122.820 -0.292 0.000 2.430 140 A HA 0.129 4.446 4.320 -0.007 0.000 0.243 140 A C 1.019 178.436 177.584 -0.278 0.000 1.254 140 A CA -0.344 51.269 52.037 -0.708 0.000 0.914 140 A CB 0.080 18.260 19.000 -1.367 0.000 0.998 140 A HN 0.486 nan 8.150 nan 0.000 0.515 141 R N 1.295 121.670 120.500 -0.209 0.000 4.556 141 R HA 0.265 4.601 4.340 -0.007 0.000 0.197 141 R C -1.207 174.759 176.300 -0.556 0.000 1.791 141 R CA 0.172 56.097 56.100 -0.291 0.000 1.526 141 R CB -0.555 29.566 30.300 -0.299 0.000 1.410 141 R HN 0.579 nan 8.270 nan 0.000 0.826 142 H N -1.566 117.603 119.070 0.164 0.000 2.954 142 H HA 0.149 4.701 4.556 -0.007 0.000 0.361 142 H C -1.969 173.532 175.328 0.290 0.000 1.122 142 H CA -1.822 54.353 56.048 0.212 0.000 1.217 142 H CB 2.178 32.092 29.762 0.253 0.000 1.776 142 H HN -0.066 nan 8.280 nan 0.000 0.533 143 P HA -0.293 nan 4.420 nan 0.000 0.216 143 P C 1.739 179.291 177.300 0.421 0.000 1.154 143 P CA 2.314 65.597 63.100 0.305 0.000 0.865 143 P CB 0.171 31.997 31.700 0.211 0.000 0.789 144 S N -1.572 114.390 115.700 0.437 0.000 2.400 144 S HA -0.287 4.179 4.470 -0.007 0.000 0.234 144 S C 1.890 176.864 174.600 0.623 0.000 1.049 144 S CA 1.519 60.031 58.200 0.521 0.000 1.039 144 S CB -1.698 61.803 63.200 0.500 0.000 0.856 144 S HN 0.119 nan 8.310 nan 0.000 0.465 145 F N 0.919 121.138 119.950 0.449 0.000 2.053 145 F HA 0.087 4.610 4.527 -0.007 0.000 0.292 145 F C 2.067 178.141 175.800 0.457 0.000 1.125 145 F CA 1.464 59.584 58.000 0.199 0.000 1.193 145 F CB -0.694 38.393 39.000 0.144 0.000 0.996 145 F HN 0.245 nan 8.300 nan 0.000 0.470 146 F N 0.678 121.068 119.950 0.733 0.000 2.115 146 F HA -0.286 4.237 4.527 -0.006 0.000 0.300 146 F C 1.583 177.672 175.800 0.481 0.000 1.092 146 F CA 1.554 59.960 58.000 0.676 0.000 1.245 146 F CB -0.349 38.858 39.000 0.345 0.000 0.995 146 F HN -0.048 nan 8.300 nan 0.000 0.481 147 L N -0.756 120.763 121.223 0.493 0.000 2.554 147 L HA -0.021 4.315 4.340 -0.007 0.000 0.226 147 L C 0.135 177.082 176.870 0.129 0.000 1.137 147 L CA 0.317 55.328 54.840 0.286 0.000 0.863 147 L CB -1.960 40.276 42.059 0.294 0.000 0.985 147 L HN 0.183 nan 8.230 nan 0.000 0.451 148 Y N 0.929 121.208 120.300 -0.035 0.000 2.881 148 Y HA -0.141 4.405 4.550 -0.007 0.000 0.335 148 Y C 1.424 177.150 175.900 -0.290 0.000 1.263 148 Y CA 0.540 58.537 58.100 -0.171 0.000 1.572 148 Y CB 0.371 38.593 38.460 -0.396 0.000 1.237 148 Y HN 0.008 nan 8.280 nan 0.000 0.568 149 R N 2.723 122.708 120.500 -0.857 0.000 2.194 149 R HA 0.215 4.551 4.340 -0.007 0.000 0.194 149 R C -0.253 175.454 176.300 -0.989 0.000 0.985 149 R CA 0.918 56.577 56.100 -0.734 0.000 1.104 149 R CB -0.334 29.741 30.300 -0.375 0.000 1.092 149 R HN 0.693 nan 8.270 nan 0.000 0.555 150 S N -1.716 113.333 115.700 -1.085 0.000 2.587 150 S HA 0.690 5.156 4.470 -0.007 0.000 0.269 150 S C 0.042 174.455 174.600 -0.313 0.000 1.154 150 S CA -0.173 57.654 58.200 -0.622 0.000 0.824 150 S CB 2.257 65.271 63.200 -0.310 0.000 1.118 150 S HN 0.578 nan 8.310 nan 0.000 0.462 151 G N -0.408 108.368 108.800 -0.039 0.000 2.582 151 G HA2 0.093 4.049 3.960 -0.007 0.000 0.222 151 G HA3 0.093 4.049 3.960 -0.007 0.000 0.222 151 G C -1.156 173.881 174.900 0.228 0.000 1.311 151 G CA -0.433 44.714 45.100 0.079 0.000 0.915 151 G HN 1.696 nan 8.290 nan 0.000 0.528 152 V N 1.163 121.193 119.914 0.192 0.000 2.350 152 V HA 0.459 4.575 4.120 -0.007 0.000 0.276 152 V C 0.105 176.374 176.094 0.292 0.000 1.028 152 V CA -0.380 62.050 62.300 0.216 0.000 0.860 152 V CB 1.018 32.953 31.823 0.186 0.000 0.990 152 V HN 0.858 nan 8.190 nan 0.000 0.453 153 Y N 6.700 127.111 120.300 0.184 0.000 2.402 153 Y HA 0.405 4.951 4.550 -0.007 0.000 0.333 153 Y C -0.827 175.247 175.900 0.290 0.000 1.076 153 Y CA -0.297 57.924 58.100 0.201 0.000 1.299 153 Y CB 0.389 38.824 38.460 -0.042 0.000 1.197 153 Y HN 0.627 nan 8.280 nan 0.000 0.517 154 Y N 5.675 125.703 120.300 -0.453 0.000 2.361 154 Y HA 0.416 4.962 4.550 -0.007 0.000 0.328 154 Y C -1.667 173.944 175.900 -0.482 0.000 1.044 154 Y CA -1.006 56.773 58.100 -0.536 0.000 1.085 154 Y CB 1.240 39.465 38.460 -0.392 0.000 1.194 154 Y HN 0.656 nan 8.280 nan 0.000 0.438 155 E N 8.360 128.084 120.200 -0.794 0.000 2.182 155 E HA 0.491 4.837 4.350 -0.007 0.000 0.258 155 E C -2.522 173.715 176.600 -0.604 0.000 0.879 155 E CA -2.885 53.184 56.400 -0.552 0.000 0.754 155 E CB 1.838 31.318 29.700 -0.367 0.000 1.162 155 E HN 0.392 nan 8.360 nan 0.000 0.419 156 P HA -0.087 nan 4.420 nan 0.000 0.218 156 P C 0.332 177.533 177.300 -0.164 0.000 1.148 156 P CA 0.971 63.934 63.100 -0.228 0.000 0.822 156 P CB 0.381 32.066 31.700 -0.024 0.000 0.784 157 S N -1.970 113.608 115.700 -0.205 0.000 2.634 157 S HA 0.060 4.526 4.470 -0.007 0.000 0.221 157 S C 0.771 175.207 174.600 -0.274 0.000 0.952 157 S CA -0.255 57.845 58.200 -0.166 0.000 0.930 157 S CB -1.013 62.135 63.200 -0.086 0.000 0.780 157 S HN 0.187 nan 8.310 nan 0.000 0.498 158 c N 3.242 121.658 118.600 -0.306 0.000 2.605 158 c HA 0.575 5.141 4.570 -0.007 0.000 0.404 158 c C 1.264 175.356 174.090 0.003 0.000 1.284 158 c CA -0.182 56.034 56.329 -0.188 0.000 2.199 158 c CB 0.091 42.484 42.510 -0.194 0.000 2.647 158 c HN 0.646 nan 8.230 nan 0.000 0.604 159 T N 1.328 115.940 114.554 0.096 0.000 2.858 159 T HA 0.377 4.724 4.350 -0.007 0.000 0.285 159 T C 0.066 174.824 174.700 0.097 0.000 1.052 159 T CA -0.537 61.623 62.100 0.100 0.000 1.009 159 T CB 1.342 70.282 68.868 0.120 0.000 1.241 159 T HN 0.672 nan 8.240 nan 0.000 0.542 160 Q N -0.068 119.802 119.800 0.115 0.000 2.320 160 Q HA 0.161 4.497 4.340 -0.007 0.000 0.201 160 Q C -0.291 175.815 176.000 0.177 0.000 0.910 160 Q CA -0.018 55.867 55.803 0.138 0.000 0.946 160 Q CB -0.256 28.592 28.738 0.183 0.000 1.062 160 Q HN 0.598 nan 8.270 nan 0.000 0.503 161 N N 1.456 120.244 118.700 0.147 0.000 2.508 161 N HA 0.074 4.810 4.740 -0.007 0.000 0.253 161 N C -0.347 175.233 175.510 0.116 0.000 1.145 161 N CA -0.319 52.816 53.050 0.142 0.000 0.973 161 N CB 0.811 39.357 38.487 0.098 0.000 1.305 161 N HN 0.035 nan 8.380 nan 0.000 0.506 162 V N 0.547 120.552 119.914 0.151 0.000 2.811 162 V HA 0.261 4.377 4.120 -0.007 0.000 0.302 162 V C 0.616 176.732 176.094 0.037 0.000 1.063 162 V CA -0.243 62.114 62.300 0.095 0.000 1.088 162 V CB 1.270 33.175 31.823 0.136 0.000 0.982 162 V HN 0.791 nan 8.190 nan 0.000 0.485 163 N N -0.046 118.657 118.700 0.006 0.000 2.039 163 N HA 0.200 4.936 4.740 -0.007 0.000 0.228 163 N C -0.419 175.108 175.510 0.030 0.000 1.369 163 N CA -0.188 52.855 53.050 -0.010 0.000 0.806 163 N CB -0.112 38.361 38.487 -0.024 0.000 1.190 163 N HN 0.952 nan 8.380 nan 0.000 0.506 164 H N -0.176 118.821 119.070 -0.122 0.000 3.017 164 H HA 0.651 5.203 4.556 -0.007 0.000 0.340 164 H C -0.583 174.664 175.328 -0.136 0.000 1.014 164 H CA -0.689 55.266 56.048 -0.155 0.000 1.341 164 H CB 1.418 30.996 29.762 -0.307 0.000 1.739 164 H HN 0.231 nan 8.280 nan 0.000 0.506 165 G N 3.451 111.967 108.800 -0.473 0.000 2.370 165 G HA2 0.520 4.476 3.960 -0.007 0.000 0.272 165 G HA3 0.520 4.476 3.960 -0.007 0.000 0.272 165 G C -0.480 174.117 174.900 -0.505 0.000 1.208 165 G CA 0.209 45.100 45.100 -0.349 0.000 0.856 165 G HN 0.734 nan 8.290 nan 0.000 0.500 166 V N 0.608 120.357 119.914 -0.275 0.000 3.103 166 V HA 0.743 4.859 4.120 -0.007 0.000 0.311 166 V C -0.827 175.214 176.094 -0.089 0.000 1.322 166 V CA -1.357 60.817 62.300 -0.211 0.000 1.063 166 V CB 1.971 33.706 31.823 -0.146 0.000 1.090 166 V HN 0.626 nan 8.190 nan 0.000 0.462 167 L N 1.419 122.617 121.223 -0.042 0.000 2.372 167 L HA 0.590 4.926 4.340 -0.007 0.000 0.274 167 L C -1.037 175.883 176.870 0.084 0.000 0.988 167 L CA -0.671 54.182 54.840 0.021 0.000 0.833 167 L CB 1.954 44.029 42.059 0.026 0.000 1.236 167 L HN 0.699 nan 8.230 nan 0.000 0.410 168 V N 5.919 125.887 119.914 0.090 0.000 2.405 168 V HA 0.041 4.158 4.120 -0.007 0.000 0.264 168 V C 1.097 177.335 176.094 0.240 0.000 1.048 168 V CA -0.076 62.328 62.300 0.174 0.000 0.966 168 V CB 1.259 33.131 31.823 0.081 0.000 1.015 168 V HN 0.706 nan 8.190 nan 0.000 0.477 169 V N 2.307 122.416 119.914 0.326 0.000 3.660 169 V HA 0.730 4.846 4.120 -0.007 0.000 0.276 169 V C 0.771 177.149 176.094 0.473 0.000 1.317 169 V CA 0.963 63.491 62.300 0.379 0.000 1.097 169 V CB -0.154 31.895 31.823 0.377 0.000 0.863 169 V HN 0.871 nan 8.190 nan 0.000 0.438 170 G N -0.205 108.853 108.800 0.429 0.000 2.494 170 G HA2 0.594 4.550 3.960 -0.007 0.000 0.308 170 G HA3 0.594 4.550 3.960 -0.007 0.000 0.308 170 G C -1.612 173.547 174.900 0.432 0.000 1.263 170 G CA -0.151 45.135 45.100 0.310 0.000 0.840 170 G HN 0.871 nan 8.290 nan 0.000 0.479 171 Y N -2.571 117.831 120.300 0.169 0.000 2.677 171 Y HA 0.864 5.411 4.550 -0.005 0.000 0.334 171 Y C 0.235 175.894 175.900 -0.401 0.000 1.196 171 Y CA -0.543 57.492 58.100 -0.109 0.000 1.059 171 Y CB 1.116 39.412 38.460 -0.274 0.000 1.315 171 Y HN 1.778 nan 8.280 nan 0.000 0.455 172 G N -0.013 108.324 108.800 -0.772 0.000 2.512 172 G HA2 0.412 4.368 3.960 -0.007 0.000 0.186 172 G HA3 0.412 4.368 3.960 -0.007 0.000 0.186 172 G C -2.295 172.081 174.900 -0.873 0.000 1.189 172 G CA -0.134 44.550 45.100 -0.693 0.000 0.994 172 G HN 1.154 nan 8.290 nan 0.000 0.506 173 D N -0.542 119.586 120.400 -0.454 0.000 2.937 173 D HA 0.315 4.951 4.640 -0.007 0.000 0.215 173 D C -1.613 174.779 176.300 0.153 0.000 1.274 173 D CA -0.424 53.495 54.000 -0.135 0.000 0.869 173 D CB 2.152 42.879 40.800 -0.121 0.000 1.675 173 D HN 0.471 nan 8.370 nan 0.000 0.538 174 L N 3.849 125.223 121.223 0.252 0.000 2.335 174 L HA 0.366 4.702 4.340 -0.007 0.000 0.268 174 L C -0.345 176.578 176.870 0.088 0.000 1.037 174 L CA -0.333 54.620 54.840 0.189 0.000 0.895 174 L CB -0.554 41.620 42.059 0.191 0.000 1.266 174 L HN 0.585 nan 8.230 nan 0.000 0.439 175 N N 3.855 122.585 118.700 0.050 0.000 2.696 175 N HA -0.217 4.519 4.740 -0.007 0.000 0.256 175 N C 0.939 176.454 175.510 0.009 0.000 1.031 175 N CA 0.683 53.745 53.050 0.021 0.000 0.730 175 N CB -0.758 37.739 38.487 0.016 0.000 0.894 175 N HN 1.047 nan 8.380 nan 0.000 0.544 176 G N -0.807 107.993 108.800 -0.000 0.000 2.234 176 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.260 176 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.260 176 G C -0.053 174.835 174.900 -0.020 0.000 0.987 176 G CA 0.541 45.631 45.100 -0.018 0.000 0.625 176 G HN 0.366 nan 8.290 nan 0.000 0.532 177 K N 1.973 122.380 120.400 0.012 0.000 2.300 177 K HA 0.301 4.617 4.320 -0.007 0.000 0.264 177 K C 0.172 176.804 176.600 0.053 0.000 1.083 177 K CA -0.404 55.897 56.287 0.023 0.000 0.958 177 K CB 1.041 33.568 32.500 0.044 0.000 1.318 177 K HN 0.547 nan 8.250 nan 0.000 0.448 178 E N 2.672 122.844 120.200 -0.048 0.000 2.465 178 E HA -0.055 4.291 4.350 -0.007 0.000 0.260 178 E C -0.386 176.164 176.600 -0.083 0.000 0.980 178 E CA 0.726 57.028 56.400 -0.164 0.000 0.927 178 E CB 0.121 29.685 29.700 -0.227 0.000 0.934 178 E HN 0.395 nan 8.360 nan 0.000 0.459 179 Y N -0.217 120.006 120.300 -0.127 0.000 2.638 179 Y HA 0.594 5.140 4.550 -0.007 0.000 0.339 179 Y C -1.428 174.387 175.900 -0.141 0.000 1.084 179 Y CA -1.811 56.251 58.100 -0.064 0.000 1.068 179 Y CB 0.815 39.319 38.460 0.074 0.000 1.294 179 Y HN 0.393 nan 8.280 nan 0.000 0.480 180 W N 2.525 124.107 121.300 0.469 0.000 2.429 180 W HA 0.565 5.220 4.660 -0.007 0.000 0.314 180 W C -1.073 175.734 176.519 0.480 0.000 1.062 180 W CA -0.858 56.728 57.345 0.402 0.000 1.211 180 W CB 1.935 31.558 29.460 0.272 0.000 1.305 180 W HN 0.485 nan 8.180 nan 0.000 0.476 181 L N 5.832 127.491 121.223 0.726 0.000 2.325 181 L HA 0.420 4.756 4.340 -0.007 0.000 0.284 181 L C -0.557 176.577 176.870 0.439 0.000 1.089 181 L CA -0.119 55.022 54.840 0.501 0.000 0.836 181 L CB 0.085 42.406 42.059 0.436 0.000 1.184 181 L HN 0.174 nan 8.230 nan 0.000 0.444 182 V N 5.622 125.755 119.914 0.366 0.000 2.398 182 V HA 0.366 4.482 4.120 -0.007 0.000 0.286 182 V C 0.176 176.390 176.094 0.201 0.000 1.026 182 V CA -0.904 61.553 62.300 0.262 0.000 0.868 182 V CB 1.357 33.284 31.823 0.174 0.000 0.982 182 V HN 0.668 nan 8.190 nan 0.000 0.443 183 K N 4.623 125.058 120.400 0.058 0.000 2.276 183 K HA 0.304 4.620 4.320 -0.007 0.000 0.285 183 K C -0.068 176.369 176.600 -0.271 0.000 1.062 183 K CA -0.154 55.907 56.287 -0.378 0.000 0.918 183 K CB 0.615 32.990 32.500 -0.210 0.000 1.055 183 K HN 0.854 nan 8.250 nan 0.000 0.477 184 N N 0.638 119.144 118.700 -0.323 0.000 2.538 184 N HA 0.156 4.892 4.740 -0.007 0.000 0.292 184 N C -0.504 174.807 175.510 -0.332 0.000 1.262 184 N CA -0.623 52.226 53.050 -0.334 0.000 0.976 184 N CB 0.910 39.105 38.487 -0.486 0.000 1.161 184 N HN 0.536 nan 8.380 nan 0.000 0.598 185 S N -0.223 115.252 115.700 -0.376 0.000 2.668 185 S HA 0.268 4.734 4.470 -0.007 0.000 0.244 185 S C -0.861 173.669 174.600 -0.116 0.000 1.140 185 S CA -0.769 57.202 58.200 -0.381 0.000 1.134 185 S CB -0.383 62.448 63.200 -0.614 0.000 0.954 185 S HN 0.559 nan 8.310 nan 0.000 0.490 186 W N 2.284 123.430 121.300 -0.256 0.000 2.926 186 W HA 0.610 5.267 4.660 -0.006 0.000 0.419 186 W C 1.116 177.731 176.519 0.161 0.000 0.993 186 W CA -0.482 56.763 57.345 -0.168 0.000 2.025 186 W CB -0.184 29.065 29.460 -0.352 0.000 1.152 186 W HN 0.774 nan 8.180 nan 0.000 0.659 187 G N 0.583 109.597 108.800 0.358 0.000 2.795 187 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.664 187 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.664 187 G C 0.655 175.749 174.900 0.324 0.000 1.381 187 G CA 0.028 45.341 45.100 0.356 0.000 0.853 187 G HN 0.607 nan 8.290 nan 0.000 0.545 188 H N -0.755 118.385 119.070 0.117 0.000 2.524 188 H HA 0.128 4.680 4.556 -0.007 0.000 0.282 188 H C 1.888 177.275 175.328 0.098 0.000 1.016 188 H CA 1.069 57.179 56.048 0.104 0.000 1.270 188 H CB 0.033 29.838 29.762 0.071 0.000 1.394 188 H HN 0.459 nan 8.280 nan 0.000 0.568 189 N N 0.086 118.903 118.700 0.195 0.000 2.412 189 N HA 0.022 4.758 4.740 -0.007 0.000 0.184 189 N C -0.396 175.159 175.510 0.075 0.000 1.101 189 N CA -0.221 52.852 53.050 0.039 0.000 0.881 189 N CB 0.183 38.694 38.487 0.040 0.000 0.969 189 N HN 0.258 nan 8.380 nan 0.000 0.459 190 F N 1.749 121.726 119.950 0.044 0.000 2.443 190 F HA 0.347 4.870 4.527 -0.007 0.000 0.353 190 F C 1.514 177.334 175.800 0.033 0.000 1.101 190 F CA 0.028 58.048 58.000 0.033 0.000 1.226 190 F CB 0.165 39.259 39.000 0.156 0.000 1.140 190 F HN 0.167 nan 8.300 nan 0.000 0.557 191 G N 5.179 113.384 108.800 -0.991 0.000 2.661 191 G HA2 -0.359 3.598 3.960 -0.007 0.000 0.327 191 G HA3 -0.359 3.598 3.960 -0.007 0.000 0.327 191 G C -0.249 174.456 174.900 -0.324 0.000 1.320 191 G CA 0.584 45.232 45.100 -0.753 0.000 0.997 191 G HN 0.822 nan 8.290 nan 0.000 0.543 192 E N 2.162 122.289 120.200 -0.122 0.000 1.932 192 E HA 0.412 4.758 4.350 -0.007 0.000 0.259 192 E C 0.146 176.802 176.600 0.094 0.000 1.099 192 E CA 0.308 56.690 56.400 -0.029 0.000 0.970 192 E CB -0.087 29.618 29.700 0.009 0.000 1.143 192 E HN 0.532 nan 8.360 nan 0.000 0.441 193 E N 1.138 121.365 120.200 0.044 0.000 2.476 193 E HA -0.303 4.043 4.350 -0.007 0.000 0.251 193 E C 0.749 177.514 176.600 0.274 0.000 1.130 193 E CA 0.298 56.772 56.400 0.123 0.000 0.736 193 E CB -1.425 28.357 29.700 0.136 0.000 1.298 193 E HN 0.983 nan 8.360 nan 0.000 0.400 194 G N -1.513 107.426 108.800 0.232 0.000 2.176 194 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.232 194 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.232 194 G C -0.174 174.802 174.900 0.127 0.000 0.986 194 G CA 0.297 45.550 45.100 0.255 0.000 0.643 194 G HN 0.264 nan 8.290 nan 0.000 0.522 195 Y N -0.443 119.956 120.300 0.165 0.000 2.534 195 Y HA 0.816 5.363 4.550 -0.005 0.000 0.329 195 Y C 0.467 176.405 175.900 0.063 0.000 1.154 195 Y CA -1.032 57.148 58.100 0.135 0.000 1.192 195 Y CB 1.710 40.219 38.460 0.081 0.000 1.275 195 Y HN 0.249 nan 8.280 nan 0.000 0.491 196 I N 1.725 122.386 120.570 0.151 0.000 2.656 196 I HA 0.486 4.652 4.170 -0.007 0.000 0.292 196 I C -1.352 174.692 176.117 -0.121 0.000 1.144 196 I CA -0.906 60.255 61.300 -0.231 0.000 1.038 196 I CB 1.409 39.045 38.000 -0.607 0.000 1.244 196 I HN 0.606 nan 8.210 nan 0.000 0.420 197 R N 8.087 128.474 120.500 -0.188 0.000 2.229 197 R HA 0.589 4.926 4.340 -0.007 0.000 0.332 197 R C -1.113 175.235 176.300 0.079 0.000 0.989 197 R CA -0.558 55.503 56.100 -0.065 0.000 0.842 197 R CB 1.497 31.566 30.300 -0.385 0.000 1.119 197 R HN 0.574 nan 8.270 nan 0.000 0.456 198 M N 1.746 121.528 119.600 0.303 0.000 2.436 198 M HA 0.388 4.865 4.480 -0.007 0.000 0.331 198 M C 0.147 176.761 176.300 0.524 0.000 1.135 198 M CA -0.930 54.645 55.300 0.457 0.000 0.987 198 M CB 2.161 35.047 32.600 0.478 0.000 1.687 198 M HN 0.611 nan 8.290 nan 0.000 0.445 199 A N 2.860 125.986 122.820 0.511 0.000 2.567 199 A HA 0.167 4.483 4.320 -0.007 0.000 0.240 199 A C -0.032 177.777 177.584 0.375 0.000 1.053 199 A CA 0.440 52.672 52.037 0.324 0.000 0.755 199 A CB 0.000 19.077 19.000 0.127 0.000 0.978 199 A HN 0.907 nan 8.150 nan 0.000 0.507 200 R N 2.436 123.003 120.500 0.112 0.000 2.664 200 R HA 0.368 4.704 4.340 -0.007 0.000 0.286 200 R C -0.165 176.112 176.300 -0.037 0.000 0.967 200 R CA -0.530 55.508 56.100 -0.103 0.000 0.933 200 R CB 0.493 30.300 30.300 -0.822 0.000 1.146 200 R HN 0.821 nan 8.270 nan 0.000 0.468 201 N N 1.945 120.677 118.700 0.053 0.000 2.725 201 N HA -0.155 4.581 4.740 -0.007 0.000 0.249 201 N C -1.076 174.466 175.510 0.053 0.000 1.103 201 N CA 0.938 54.009 53.050 0.036 0.000 0.707 201 N CB -0.409 38.044 38.487 -0.057 0.000 1.043 201 N HN 0.591 nan 8.380 nan 0.000 0.553 202 K N 0.101 120.576 120.400 0.125 0.000 3.010 202 K HA 0.368 4.684 4.320 -0.007 0.000 0.211 202 K C 0.926 177.637 176.600 0.184 0.000 1.146 202 K CA 0.328 56.687 56.287 0.119 0.000 1.070 202 K CB -0.091 32.476 32.500 0.111 0.000 0.908 202 K HN 0.392 nan 8.250 nan 0.000 0.463 203 G N 2.604 111.493 108.800 0.150 0.000 2.289 203 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.280 203 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.280 203 G C 0.140 175.138 174.900 0.164 0.000 1.089 203 G CA 0.263 45.449 45.100 0.143 0.000 0.939 203 G HN 0.503 nan 8.290 nan 0.000 0.499 204 N N -0.473 118.330 118.700 0.173 0.000 2.714 204 N HA -0.241 4.495 4.740 -0.007 0.000 0.253 204 N C 0.263 175.875 175.510 0.171 0.000 1.024 204 N CA 1.528 54.658 53.050 0.133 0.000 0.726 204 N CB -1.824 36.665 38.487 0.005 0.000 0.908 204 N HN 1.086 nan 8.380 nan 0.000 0.542 205 H N 0.571 119.736 119.070 0.158 0.000 3.125 205 H HA 0.054 4.606 4.556 -0.007 0.000 0.310 205 H C 0.872 176.281 175.328 0.135 0.000 0.980 205 H CA 1.397 57.536 56.048 0.150 0.000 1.422 205 H CB 0.135 30.033 29.762 0.227 0.000 1.432 205 H HN 0.622 nan 8.280 nan 0.000 0.577 206 c N 3.212 121.678 118.600 -0.223 0.000 4.297 206 c HA -0.200 4.366 4.570 -0.007 0.000 0.290 206 c C 1.625 175.694 174.090 -0.036 0.000 1.444 206 c CA 1.037 57.265 56.329 -0.169 0.000 1.982 206 c CB -2.422 39.939 42.510 -0.249 0.000 1.276 206 c HN 1.312 nan 8.230 nan 0.000 0.797 207 G N -0.479 108.317 108.800 -0.007 0.000 2.198 207 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.260 207 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.260 207 G C 0.487 175.344 174.900 -0.073 0.000 1.025 207 G CA 0.536 45.619 45.100 -0.028 0.000 0.769 207 G HN 1.098 nan 8.290 nan 0.000 0.507 208 I N 0.363 120.897 120.570 -0.060 0.000 2.264 208 I HA 0.122 4.288 4.170 -0.007 0.000 0.248 208 I C 2.418 178.396 176.117 -0.231 0.000 1.111 208 I CA 2.732 63.961 61.300 -0.119 0.000 1.382 208 I CB -0.080 37.863 38.000 -0.094 0.000 1.060 208 I HN 0.605 nan 8.210 nan 0.000 0.418 209 A N -1.378 121.291 122.820 -0.252 0.000 2.460 209 A HA 0.252 4.568 4.320 -0.007 0.000 0.258 209 A C 2.072 179.400 177.584 -0.426 0.000 1.300 209 A CA 0.500 52.358 52.037 -0.299 0.000 0.913 209 A CB -0.539 18.320 19.000 -0.234 0.000 1.031 209 A HN 0.356 nan 8.150 nan 0.000 0.512 210 S N -0.346 115.053 115.700 -0.502 0.000 2.356 210 S HA -0.009 4.457 4.470 -0.007 0.000 0.223 210 S C 0.067 174.204 174.600 -0.772 0.000 1.032 210 S CA 1.258 58.885 58.200 -0.954 0.000 1.005 210 S CB -0.248 62.649 63.200 -0.505 0.000 0.867 210 S HN 0.554 nan 8.310 nan 0.000 0.449 211 F N 1.480 121.382 119.950 -0.080 0.000 2.584 211 F HA 0.406 4.928 4.527 -0.007 0.000 0.328 211 F C -2.904 172.910 175.800 0.022 0.000 1.407 211 F CA -2.400 55.617 58.000 0.029 0.000 1.145 211 F CB 1.088 40.136 39.000 0.080 0.000 1.440 211 F HN -0.038 nan 8.300 nan 0.000 0.580 212 P HA 0.493 nan 4.420 nan 0.000 0.292 212 P C -0.635 176.783 177.300 0.197 0.000 1.283 212 P CA -0.419 62.749 63.100 0.112 0.000 0.835 212 P CB 1.915 33.624 31.700 0.016 0.000 1.017 213 S N 1.437 117.285 115.700 0.247 0.000 2.550 213 S HA 0.824 5.290 4.470 -0.007 0.000 0.270 213 S C -1.512 173.298 174.600 0.349 0.000 1.145 213 S CA -0.779 57.602 58.200 0.301 0.000 0.852 213 S CB 1.226 64.648 63.200 0.370 0.000 1.119 213 S HN 0.520 nan 8.310 nan 0.000 0.465 214 Y N -1.200 119.154 120.300 0.089 0.000 2.504 214 Y HA 0.889 5.436 4.550 -0.005 0.000 0.344 214 Y C -3.415 172.282 175.900 -0.338 0.000 1.023 214 Y CA -2.509 55.521 58.100 -0.117 0.000 1.020 214 Y CB 1.437 39.848 38.460 -0.081 0.000 1.282 214 Y HN 0.577 nan 8.280 nan 0.000 0.454 215 P HA 0.417 nan 4.420 nan 0.000 0.283 215 P C -1.266 175.896 177.300 -0.229 0.000 1.271 215 P CA -0.315 62.396 63.100 -0.648 0.000 0.841 215 P CB 2.432 33.570 31.700 -0.938 0.000 1.122 216 E N 0.172 120.269 120.200 -0.170 0.000 2.340 216 E HA 0.507 4.853 4.350 -0.007 0.000 0.273 216 E C -0.487 176.079 176.600 -0.056 0.000 0.891 216 E CA -0.748 55.614 56.400 -0.063 0.000 0.757 216 E CB 2.046 31.736 29.700 -0.017 0.000 1.231 216 E HN 0.365 nan 8.360 nan 0.000 0.439 217 I N 0.000 120.551 120.570 -0.032 0.000 2.984 217 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 217 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 217 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494