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 1slh_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTTLAIVRL DPGLPLPSRA HDGDAGVDLY SAEDVELAPG RRALVRTGVA DATA SEQUENCE VAVPFGMVGL VHPRSGLATR VGLSIVNSPG TIDAGYRGEI KVALINLDPA DATA SEQUENCE APIVVHRGDR IAQLLVQRVE LVELVEVSSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N -1.561 114.145 115.700 0.010 0.000 2.428 2 S HA 0.006 4.476 4.470 0.000 0.000 0.230 2 S C 0.575 175.182 174.600 0.012 0.000 1.014 2 S CA 0.789 58.995 58.200 0.010 0.000 0.957 2 S CB -0.689 62.517 63.200 0.011 0.000 0.784 2 S HN 0.724 nan 8.310 nan 0.000 0.499 3 T N 3.807 118.368 114.554 0.013 0.000 2.834 3 T HA 0.404 4.754 4.350 0.000 0.000 0.298 3 T C 0.281 174.989 174.700 0.014 0.000 0.966 3 T CA 0.084 62.193 62.100 0.015 0.000 1.141 3 T CB 0.821 69.698 68.868 0.015 0.000 0.905 3 T HN 0.587 nan 8.240 nan 0.000 0.535 4 T N 1.100 115.663 114.554 0.016 0.000 2.888 4 T HA 0.663 5.013 4.350 0.000 0.000 0.284 4 T C -0.683 174.028 174.700 0.017 0.000 1.017 4 T CA -1.086 61.022 62.100 0.014 0.000 1.022 4 T CB 1.359 70.234 68.868 0.013 0.000 1.013 4 T HN 0.348 nan 8.240 nan 0.000 0.465 5 L N 2.698 123.930 121.223 0.016 0.000 2.316 5 L HA 0.749 5.089 4.340 0.000 0.000 0.280 5 L C 0.076 176.956 176.870 0.017 0.000 1.006 5 L CA -0.701 54.150 54.840 0.018 0.000 0.836 5 L CB 0.784 42.853 42.059 0.017 0.000 1.221 5 L HN 1.021 nan 8.230 nan 0.000 0.418 6 A N 6.328 129.158 122.820 0.017 0.000 2.454 6 A HA 0.465 4.785 4.320 0.000 0.000 0.260 6 A C -0.338 177.253 177.584 0.011 0.000 1.106 6 A CA 0.038 52.082 52.037 0.012 0.000 0.780 6 A CB -0.177 18.829 19.000 0.010 0.000 1.044 6 A HN 0.814 nan 8.150 nan 0.000 0.498 7 I N 3.115 123.691 120.570 0.009 0.000 2.608 7 I HA 0.555 4.725 4.170 0.000 0.000 0.295 7 I C -1.236 174.882 176.117 0.002 0.000 1.049 7 I CA -0.804 60.501 61.300 0.009 0.000 1.063 7 I CB 2.140 40.150 38.000 0.016 0.000 1.248 7 I HN 0.333 nan 8.210 nan 0.000 0.424 8 V N 7.463 127.376 119.914 -0.001 0.000 2.409 8 V HA 0.445 4.565 4.120 0.000 0.000 0.291 8 V C 0.108 176.199 176.094 -0.005 0.000 1.020 8 V CA -0.667 61.629 62.300 -0.007 0.000 0.848 8 V CB 1.610 33.423 31.823 -0.017 0.000 0.990 8 V HN 0.632 nan 8.190 nan 0.000 0.430 9 R N 4.438 124.933 120.500 -0.008 0.000 2.608 9 R HA 0.320 4.660 4.340 0.000 0.000 0.277 9 R C 1.100 177.393 176.300 -0.011 0.000 1.341 9 R CA -0.227 55.867 56.100 -0.009 0.000 1.199 9 R CB 0.252 30.540 30.300 -0.019 0.000 1.156 9 R HN 0.711 nan 8.270 nan 0.000 0.558 10 L N 0.319 121.539 121.223 -0.006 0.000 2.081 10 L HA -0.183 4.157 4.340 0.000 0.000 0.212 10 L C 1.035 177.901 176.870 -0.007 0.000 1.080 10 L CA 1.417 56.252 54.840 -0.007 0.000 0.754 10 L CB -0.173 41.884 42.059 -0.003 0.000 0.893 10 L HN 0.497 nan 8.230 nan 0.000 0.433 11 D N -0.024 120.373 120.400 -0.006 0.000 2.392 11 D HA 0.146 4.786 4.640 0.000 0.000 0.228 11 D C -1.787 174.499 176.300 -0.024 0.000 1.074 11 D CA -1.971 52.023 54.000 -0.010 0.000 0.838 11 D CB 1.925 42.723 40.800 -0.003 0.000 1.067 11 D HN -0.032 nan 8.370 nan 0.000 0.511 12 P HA 0.067 nan 4.420 nan 0.000 0.241 12 P C 1.190 178.461 177.300 -0.049 0.000 1.191 12 P CA 0.129 63.208 63.100 -0.035 0.000 0.771 12 P CB 0.371 32.054 31.700 -0.027 0.000 0.929 13 G N 0.112 108.885 108.800 -0.045 0.000 2.598 13 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 13 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 13 G C 0.723 175.570 174.900 -0.089 0.000 1.131 13 G CA 0.159 45.227 45.100 -0.053 0.000 0.785 13 G HN 0.229 nan 8.290 nan 0.000 0.539 14 L N 0.246 121.398 121.223 -0.118 0.000 2.352 14 L HA 0.413 4.753 4.340 0.000 0.000 0.269 14 L C -2.249 174.444 176.870 -0.294 0.000 1.034 14 L CA -2.289 52.412 54.840 -0.232 0.000 0.806 14 L CB 1.765 43.700 42.059 -0.206 0.000 1.244 14 L HN -0.171 nan 8.230 nan 0.000 0.447 15 P HA 0.159 nan 4.420 nan 0.000 0.274 15 P C -0.753 176.374 177.300 -0.288 0.000 1.237 15 P CA -0.583 62.286 63.100 -0.384 0.000 0.793 15 P CB 0.641 32.058 31.700 -0.471 0.000 0.977 16 L N 4.486 125.643 121.223 -0.110 0.000 2.416 16 L HA 0.315 4.655 4.340 0.000 0.000 0.272 16 L C -2.165 174.752 176.870 0.077 0.000 1.161 16 L CA -1.600 53.229 54.840 -0.020 0.000 0.845 16 L CB -0.468 41.586 42.059 -0.008 0.000 1.119 16 L HN 0.309 nan 8.230 nan 0.000 0.464 17 P HA 0.225 nan 4.420 nan 0.000 0.269 17 P C -1.334 176.027 177.300 0.101 0.000 1.209 17 P CA -0.085 63.138 63.100 0.205 0.000 0.776 17 P CB 0.848 32.631 31.700 0.139 0.000 0.876 18 S N 1.611 117.358 115.700 0.079 0.000 2.685 18 S HA 0.587 5.057 4.470 0.000 0.000 0.282 18 S C -0.929 173.666 174.600 -0.008 0.000 1.159 18 S CA -1.097 57.120 58.200 0.029 0.000 0.833 18 S CB 1.678 64.895 63.200 0.028 0.000 1.151 18 S HN 0.344 nan 8.310 nan 0.000 0.485 19 R N 0.112 120.598 120.500 -0.023 0.000 2.265 19 R HA 0.648 4.989 4.340 0.000 0.000 0.319 19 R C 1.163 177.405 176.300 -0.096 0.000 1.006 19 R CA 0.028 56.100 56.100 -0.047 0.000 0.880 19 R CB 0.939 31.224 30.300 -0.024 0.000 1.077 19 R HN 0.870 nan 8.270 nan 0.000 0.454 20 A N 4.047 126.756 122.820 -0.186 0.000 1.873 20 A HA -0.074 4.246 4.320 0.000 0.000 0.215 20 A C 0.084 177.356 177.584 -0.521 0.000 1.186 20 A CA 1.202 52.991 52.037 -0.413 0.000 0.616 20 A CB -0.304 18.322 19.000 -0.623 0.000 0.823 20 A HN 0.850 nan 8.150 nan 0.000 0.442 21 H N -2.679 116.392 119.070 0.002 0.000 2.834 21 H HA 0.324 4.880 4.556 0.000 0.000 0.369 21 H C -0.004 175.325 175.328 0.001 0.000 1.174 21 H CA -0.840 55.209 56.048 0.002 0.000 1.165 21 H CB 1.178 30.941 29.762 0.001 0.000 1.820 21 H HN 0.045 nan 8.280 nan 0.000 0.558 22 D N 1.680 122.165 120.400 0.141 0.000 2.133 22 D HA -0.140 4.500 4.640 0.000 0.000 0.192 22 D C 1.771 178.102 176.300 0.053 0.000 1.001 22 D CA 1.959 56.001 54.000 0.071 0.000 0.844 22 D CB -0.250 40.581 40.800 0.052 0.000 0.944 22 D HN 0.806 nan 8.370 nan 0.000 0.447 23 G N 0.082 108.917 108.800 0.059 0.000 3.233 23 G HA2 -0.018 3.942 3.960 0.000 0.000 0.234 23 G HA3 -0.018 3.942 3.960 0.000 0.000 0.234 23 G C 0.038 174.963 174.900 0.041 0.000 1.137 23 G CA -0.306 44.817 45.100 0.038 0.000 0.763 23 G HN -0.001 nan 8.290 nan 0.000 0.549 24 D N 0.715 121.153 120.400 0.064 0.000 2.525 24 D HA 0.252 4.892 4.640 0.000 0.000 0.235 24 D C 1.569 177.879 176.300 0.017 0.000 1.137 24 D CA 0.495 54.528 54.000 0.055 0.000 0.868 24 D CB 1.518 42.353 40.800 0.058 0.000 1.180 24 D HN 0.102 nan 8.370 nan 0.000 0.465 25 A N 2.631 125.454 122.820 0.006 0.000 1.933 25 A HA 0.192 4.512 4.320 0.000 0.000 0.218 25 A C 1.154 178.705 177.584 -0.054 0.000 1.175 25 A CA 1.700 53.725 52.037 -0.020 0.000 0.628 25 A CB -0.220 18.771 19.000 -0.015 0.000 0.814 25 A HN 0.564 nan 8.150 nan 0.000 0.444 26 G N -2.214 106.549 108.800 -0.062 0.000 2.949 26 G HA2 0.539 4.499 3.960 0.000 0.000 0.285 26 G HA3 0.539 4.499 3.960 0.000 0.000 0.285 26 G C -0.975 173.888 174.900 -0.061 0.000 1.395 26 G CA 0.155 45.204 45.100 -0.085 0.000 0.901 26 G HN 0.993 nan 8.290 nan 0.000 0.519 27 V N -1.739 118.138 119.914 -0.061 0.000 2.540 27 V HA 0.580 4.700 4.120 0.000 0.000 0.302 27 V C -1.161 174.894 176.094 -0.065 0.000 1.035 27 V CA -1.229 61.043 62.300 -0.047 0.000 0.873 27 V CB 1.713 33.525 31.823 -0.017 0.000 0.992 27 V HN 0.464 nan 8.190 nan 0.000 0.428 28 D N 4.130 124.471 120.400 -0.098 0.000 2.425 28 D HA 0.415 5.055 4.640 0.000 0.000 0.247 28 D C -0.023 176.147 176.300 -0.215 0.000 1.147 28 D CA 0.488 54.382 54.000 -0.177 0.000 0.879 28 D CB 1.153 41.792 40.800 -0.268 0.000 1.179 28 D HN 0.594 nan 8.370 nan 0.000 0.456 29 L N 2.407 123.525 121.223 -0.176 0.000 2.343 29 L HA 0.349 4.689 4.340 0.000 0.000 0.275 29 L C -0.208 176.547 176.870 -0.192 0.000 1.056 29 L CA -0.865 53.928 54.840 -0.079 0.000 0.804 29 L CB 0.521 42.578 42.059 -0.002 0.000 1.203 29 L HN 0.307 nan 8.230 nan 0.000 0.440 30 Y N -0.138 120.169 120.300 0.011 0.000 2.488 30 Y HA 0.305 4.855 4.550 0.000 0.000 0.325 30 Y C 0.552 176.462 175.900 0.018 0.000 1.204 30 Y CA -0.603 57.506 58.100 0.014 0.000 1.229 30 Y CB 1.678 40.146 38.460 0.013 0.000 1.274 30 Y HN 0.429 nan 8.280 nan 0.000 0.493 31 S N 0.379 116.189 115.700 0.182 0.000 2.475 31 S HA 0.543 5.013 4.470 0.000 0.000 0.281 31 S C 0.571 175.240 174.600 0.116 0.000 1.198 31 S CA -0.212 58.055 58.200 0.112 0.000 1.063 31 S CB 0.594 63.843 63.200 0.081 0.000 0.972 31 S HN 0.807 nan 8.310 nan 0.000 0.486 32 A N 3.970 126.840 122.820 0.084 0.000 2.251 32 A HA 0.284 4.604 4.320 0.000 0.000 0.209 32 A C 0.585 178.200 177.584 0.052 0.000 1.187 32 A CA 0.131 52.205 52.037 0.061 0.000 0.823 32 A CB -0.237 18.791 19.000 0.047 0.000 0.846 32 A HN 0.908 nan 8.150 nan 0.000 0.486 33 E N -0.896 119.336 120.200 0.054 0.000 2.433 33 E HA 0.441 4.791 4.350 0.000 0.000 0.273 33 E C -1.887 174.741 176.600 0.047 0.000 0.950 33 E CA -1.091 55.336 56.400 0.045 0.000 0.796 33 E CB 0.887 30.607 29.700 0.033 0.000 1.330 33 E HN 0.006 nan 8.360 nan 0.000 0.455 34 D N 0.895 121.322 120.400 0.045 0.000 2.232 34 D HA 0.425 5.065 4.640 0.000 0.000 0.242 34 D C -0.725 175.577 176.300 0.003 0.000 1.093 34 D CA -0.206 53.816 54.000 0.037 0.000 0.845 34 D CB 2.011 42.853 40.800 0.071 0.000 1.124 34 D HN 0.205 nan 8.370 nan 0.000 0.467 35 V N 1.704 121.600 119.914 -0.031 0.000 3.049 35 V HA 0.386 4.506 4.120 0.000 0.000 0.309 35 V C -0.373 175.684 176.094 -0.061 0.000 1.148 35 V CA -0.881 61.400 62.300 -0.032 0.000 0.990 35 V CB 2.812 34.623 31.823 -0.021 0.000 1.039 35 V HN 0.456 nan 8.190 nan 0.000 0.430 36 E N 2.383 122.556 120.200 -0.045 0.000 2.256 36 E HA 0.640 4.990 4.350 0.000 0.000 0.268 36 E C -1.943 174.637 176.600 -0.033 0.000 0.877 36 E CA -0.658 55.712 56.400 -0.051 0.000 0.757 36 E CB 1.956 31.630 29.700 -0.044 0.000 1.183 36 E HN 0.639 nan 8.360 nan 0.000 0.418 37 L N 3.410 124.614 121.223 -0.033 0.000 2.298 37 L HA 0.600 4.940 4.340 0.000 0.000 0.284 37 L C 0.283 177.141 176.870 -0.019 0.000 1.013 37 L CA -0.764 54.063 54.840 -0.022 0.000 0.824 37 L CB 1.516 43.562 42.059 -0.022 0.000 1.221 37 L HN 0.568 nan 8.230 nan 0.000 0.418 38 A N 5.082 127.894 122.820 -0.014 0.000 2.346 38 A HA 0.543 4.863 4.320 0.000 0.000 0.252 38 A C -2.328 175.250 177.584 -0.010 0.000 1.089 38 A CA -1.260 50.770 52.037 -0.011 0.000 0.797 38 A CB -0.287 18.708 19.000 -0.008 0.000 1.047 38 A HN 0.459 nan 8.150 nan 0.000 0.494 39 P HA 0.180 nan 4.420 nan 0.000 0.261 39 P C 0.969 178.264 177.300 -0.008 0.000 1.183 39 P CA 2.239 65.334 63.100 -0.008 0.000 0.761 39 P CB 0.410 32.106 31.700 -0.007 0.000 0.785 40 G N 2.481 111.276 108.800 -0.008 0.000 2.179 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 40 G C 0.247 175.142 174.900 -0.008 0.000 0.977 40 G CA -0.326 44.769 45.100 -0.008 0.000 0.641 40 G HN 0.536 nan 8.290 nan 0.000 0.533 41 R N 0.447 120.942 120.500 -0.008 0.000 2.486 41 R HA 0.643 4.983 4.340 0.000 0.000 0.286 41 R C 0.918 177.213 176.300 -0.009 0.000 0.999 41 R CA -0.432 55.663 56.100 -0.008 0.000 0.993 41 R CB 0.946 31.241 30.300 -0.008 0.000 1.084 41 R HN 0.611 nan 8.270 nan 0.000 0.487 42 R N 0.301 120.797 120.500 -0.008 0.000 2.893 42 R HA 0.874 5.214 4.340 0.000 0.000 0.245 42 R C -1.226 175.070 176.300 -0.006 0.000 1.192 42 R CA -1.023 55.073 56.100 -0.007 0.000 1.077 42 R CB 1.418 31.715 30.300 -0.007 0.000 1.253 42 R HN 0.568 nan 8.270 nan 0.000 0.505 43 A N 0.593 123.410 122.820 -0.005 0.000 2.573 43 A HA 0.369 4.689 4.320 0.000 0.000 0.299 43 A C -1.939 175.646 177.584 0.002 0.000 1.060 43 A CA -0.769 51.267 52.037 -0.002 0.000 0.736 43 A CB 1.648 20.646 19.000 -0.004 0.000 1.280 43 A HN 0.543 nan 8.150 nan 0.000 0.401 44 L N 3.106 124.332 121.223 0.006 0.000 2.261 44 L HA 0.639 4.979 4.340 0.000 0.000 0.289 44 L C -0.647 176.232 176.870 0.015 0.000 1.059 44 L CA -0.061 54.785 54.840 0.010 0.000 0.816 44 L CB 1.002 43.068 42.059 0.012 0.000 1.191 44 L HN 0.498 nan 8.230 nan 0.000 0.431 45 V N 5.743 125.668 119.914 0.018 0.000 2.532 45 V HA 0.509 4.630 4.120 0.000 0.000 0.295 45 V C 0.435 176.550 176.094 0.035 0.000 1.041 45 V CA -0.842 61.473 62.300 0.024 0.000 0.926 45 V CB 1.550 33.386 31.823 0.021 0.000 0.992 45 V HN 0.645 nan 8.190 nan 0.000 0.457 46 R N 1.728 122.252 120.500 0.039 0.000 2.390 46 R HA 0.347 4.687 4.340 0.000 0.000 0.291 46 R C 0.996 177.330 176.300 0.057 0.000 1.070 46 R CA 0.252 56.380 56.100 0.048 0.000 1.014 46 R CB 0.787 31.112 30.300 0.042 0.000 1.007 46 R HN 0.920 nan 8.270 nan 0.000 0.466 47 T N -1.499 113.094 114.554 0.066 0.000 3.069 47 T HA 0.168 4.518 4.350 0.000 0.000 0.252 47 T C 1.320 176.069 174.700 0.082 0.000 1.053 47 T CA 0.207 62.356 62.100 0.083 0.000 0.964 47 T CB 0.526 69.444 68.868 0.083 0.000 1.005 47 T HN 0.814 nan 8.240 nan 0.000 0.532 48 G N 1.122 109.957 108.800 0.059 0.000 2.155 48 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 48 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 48 G C 0.133 175.054 174.900 0.034 0.000 0.983 48 G CA 0.464 45.588 45.100 0.040 0.000 0.676 48 G HN 1.630 nan 8.290 nan 0.000 0.528 49 V N -3.639 116.303 119.914 0.046 0.000 2.962 49 V HA 1.016 5.136 4.120 0.000 0.000 0.313 49 V C -0.107 176.008 176.094 0.034 0.000 1.099 49 V CA -0.577 61.746 62.300 0.038 0.000 0.971 49 V CB 2.017 33.872 31.823 0.054 0.000 1.028 49 V HN 1.900 nan 8.190 nan 0.000 0.430 50 A N 2.616 125.443 122.820 0.012 0.000 2.398 50 A HA 0.957 5.277 4.320 0.000 0.000 0.301 50 A C -0.528 177.056 177.584 -0.001 0.000 1.041 50 A CA -0.151 51.878 52.037 -0.014 0.000 0.711 50 A CB 1.742 20.701 19.000 -0.069 0.000 1.240 50 A HN 2.340 nan 8.150 nan 0.000 0.420 51 V N -1.381 118.544 119.914 0.018 0.000 3.113 51 V HA 0.978 5.098 4.120 0.000 0.000 0.316 51 V C 0.088 176.198 176.094 0.026 0.000 1.125 51 V CA -0.468 61.849 62.300 0.027 0.000 1.026 51 V CB 1.786 33.637 31.823 0.047 0.000 1.080 51 V HN 1.848 nan 8.190 nan 0.000 0.444 52 A N 1.787 124.624 122.820 0.029 0.000 2.802 52 A HA 0.694 5.015 4.320 0.000 0.000 0.344 52 A C -0.324 177.290 177.584 0.050 0.000 1.215 52 A CA -0.473 51.586 52.037 0.037 0.000 0.821 52 A CB 0.190 19.205 19.000 0.025 0.000 1.099 52 A HN 1.100 nan 8.150 nan 0.000 0.479 53 V N 3.619 123.570 119.914 0.062 0.000 2.540 53 V HA 0.067 4.187 4.120 0.000 0.000 0.297 53 V C -1.870 174.265 176.094 0.068 0.000 1.024 53 V CA -0.493 61.841 62.300 0.055 0.000 1.105 53 V CB 0.496 32.350 31.823 0.052 0.000 0.938 53 V HN 0.664 nan 8.190 nan 0.000 0.482 54 P HA -0.010 nan 4.420 nan 0.000 0.266 54 P C -0.310 177.062 177.300 0.119 0.000 1.193 54 P CA -0.157 62.998 63.100 0.092 0.000 0.770 54 P CB 0.290 32.030 31.700 0.067 0.000 0.836 55 F N 2.211 122.171 119.950 0.016 0.000 2.563 55 F HA 0.300 4.827 4.527 -0.000 0.000 0.363 55 F C 1.614 177.422 175.800 0.014 0.000 1.123 55 F CA 1.835 59.845 58.000 0.016 0.000 1.307 55 F CB -0.125 38.883 39.000 0.014 0.000 1.115 55 F HN 0.657 nan 8.300 nan 0.000 0.592 56 G N 4.505 112.934 108.800 -0.619 0.000 2.179 56 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 56 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 56 G C -0.086 174.708 174.900 -0.177 0.000 0.977 56 G CA 0.360 45.238 45.100 -0.371 0.000 0.641 56 G HN 0.642 nan 8.290 nan 0.000 0.533 57 M N -0.963 118.555 119.600 -0.136 0.000 2.727 57 M HA 0.779 5.259 4.480 0.000 0.000 0.300 57 M C -0.694 175.570 176.300 -0.060 0.000 1.246 57 M CA -1.068 54.191 55.300 -0.068 0.000 0.835 57 M CB 2.845 35.431 32.600 -0.023 0.000 1.755 57 M HN 0.273 nan 8.290 nan 0.000 0.473 58 V N 0.164 120.057 119.914 -0.034 0.000 2.888 58 V HA 0.839 4.959 4.120 0.000 0.000 0.309 58 V C -0.803 175.286 176.094 -0.008 0.000 1.114 58 V CA -0.309 61.978 62.300 -0.023 0.000 0.940 58 V CB 2.242 34.048 31.823 -0.028 0.000 1.021 58 V HN 0.911 nan 8.190 nan 0.000 0.426 59 G N 5.303 114.105 108.800 0.002 0.000 2.356 59 G HA2 0.650 4.610 3.960 0.000 0.000 0.298 59 G HA3 0.650 4.610 3.960 0.000 0.000 0.298 59 G C -1.247 173.654 174.900 0.002 0.000 1.145 59 G CA -0.515 44.586 45.100 0.002 0.000 0.850 59 G HN 0.781 nan 8.290 nan 0.000 0.487 60 L N 2.211 123.426 121.223 -0.013 0.000 2.406 60 L HA 0.326 4.666 4.340 0.000 0.000 0.272 60 L C -0.398 176.482 176.870 0.018 0.000 0.980 60 L CA -1.005 53.854 54.840 0.031 0.000 0.831 60 L CB 2.454 44.566 42.059 0.089 0.000 1.253 60 L HN 0.194 nan 8.230 nan 0.000 0.406 61 V N 2.864 122.834 119.914 0.093 0.000 2.368 61 V HA 0.268 4.388 4.120 0.000 0.000 0.266 61 V C 0.004 176.248 176.094 0.250 0.000 1.045 61 V CA -0.240 62.117 62.300 0.095 0.000 0.899 61 V CB 0.282 32.135 31.823 0.049 0.000 1.006 61 V HN 0.627 nan 8.190 nan 0.000 0.470 62 H N 5.247 124.306 119.070 -0.017 0.000 2.533 62 H HA 0.417 4.973 4.556 0.000 0.000 0.343 62 H C -2.438 172.877 175.328 -0.021 0.000 1.160 62 H CA -2.322 53.715 56.048 -0.018 0.000 1.218 62 H CB 2.346 32.099 29.762 -0.016 0.000 1.566 62 H HN 0.421 nan 8.280 nan 0.000 0.522 63 P HA 0.138 nan 4.420 nan 0.000 0.276 63 P C -0.584 176.740 177.300 0.040 0.000 1.244 63 P CA -0.460 62.663 63.100 0.038 0.000 0.801 63 P CB 0.900 32.603 31.700 0.006 0.000 1.006 64 R N 0.741 121.250 120.500 0.014 0.000 2.308 64 R HA 0.185 4.525 4.340 0.000 0.000 0.305 64 R C 1.430 177.733 176.300 0.005 0.000 1.053 64 R CA -0.085 56.020 56.100 0.007 0.000 0.957 64 R CB 0.623 30.915 30.300 -0.014 0.000 1.022 64 R HN 0.551 nan 8.270 nan 0.000 0.461 65 S N 2.058 117.764 115.700 0.010 0.000 2.406 65 S HA -0.092 4.378 4.470 0.000 0.000 0.228 65 S C 1.909 176.510 174.600 0.003 0.000 1.020 65 S CA 0.890 59.093 58.200 0.006 0.000 0.965 65 S CB -0.161 63.044 63.200 0.010 0.000 0.798 65 S HN 0.766 nan 8.310 nan 0.000 0.488 66 G N 2.469 111.270 108.800 0.003 0.000 2.545 66 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 66 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 66 G C 1.439 176.339 174.900 -0.000 0.000 1.218 66 G CA 1.137 46.238 45.100 0.002 0.000 0.787 66 G HN 0.512 nan 8.290 nan 0.000 0.571 67 L N 0.933 122.155 121.223 -0.003 0.000 2.127 67 L HA -0.094 4.246 4.340 0.000 0.000 0.211 67 L C 3.432 180.299 176.870 -0.005 0.000 1.089 67 L CA 0.948 55.786 54.840 -0.005 0.000 0.757 67 L CB -0.418 41.636 42.059 -0.008 0.000 0.899 67 L HN 0.330 nan 8.230 nan 0.000 0.434 68 A N -0.449 122.368 122.820 -0.005 0.000 1.883 68 A HA -0.226 4.094 4.320 0.000 0.000 0.217 68 A C 2.373 179.953 177.584 -0.006 0.000 1.186 68 A CA 2.560 54.593 52.037 -0.006 0.000 0.624 68 A CB -0.867 18.129 19.000 -0.006 0.000 0.822 68 A HN 0.394 nan 8.150 nan 0.000 0.444 69 T N -0.850 113.702 114.554 -0.004 0.000 2.706 69 T HA -0.053 4.297 4.350 0.000 0.000 0.255 69 T C 2.116 176.815 174.700 -0.002 0.000 1.048 69 T CA 1.353 63.451 62.100 -0.003 0.000 1.153 69 T CB -0.225 68.643 68.868 -0.001 0.000 0.865 69 T HN 0.473 nan 8.240 nan 0.000 0.414 70 R N 0.768 121.268 120.500 -0.001 0.000 2.096 70 R HA -0.092 4.248 4.340 0.000 0.000 0.240 70 R C 2.203 178.503 176.300 -0.001 0.000 1.139 70 R CA 1.798 57.898 56.100 0.000 0.000 0.952 70 R CB -0.377 29.925 30.300 0.002 0.000 0.854 70 R HN 0.459 nan 8.270 nan 0.000 0.436 71 V N -4.764 115.148 119.914 -0.003 0.000 3.346 71 V HA 0.495 4.615 4.120 0.000 0.000 0.309 71 V C 0.745 176.835 176.094 -0.007 0.000 1.457 71 V CA 0.153 62.450 62.300 -0.005 0.000 1.069 71 V CB 0.503 32.322 31.823 -0.007 0.000 0.944 71 V HN 0.410 nan 8.190 nan 0.000 0.449 72 G N 1.228 110.024 108.800 -0.007 0.000 2.176 72 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 72 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 72 G C -0.268 174.626 174.900 -0.010 0.000 1.024 72 G CA 0.479 45.574 45.100 -0.008 0.000 0.755 72 G HN 0.860 nan 8.290 nan 0.000 0.507 73 L N 0.846 122.063 121.223 -0.010 0.000 2.380 73 L HA 0.785 5.125 4.340 0.000 0.000 0.273 73 L C 0.405 177.269 176.870 -0.011 0.000 1.138 73 L CA 0.829 55.662 54.840 -0.012 0.000 0.832 73 L CB 1.525 43.577 42.059 -0.013 0.000 1.124 73 L HN 0.323 nan 8.230 nan 0.000 0.454 74 S N 3.820 119.513 115.700 -0.011 0.000 2.705 74 S HA 0.711 5.181 4.470 0.000 0.000 0.280 74 S C -1.143 173.451 174.600 -0.010 0.000 1.174 74 S CA -0.700 57.493 58.200 -0.012 0.000 0.823 74 S CB 0.950 64.141 63.200 -0.014 0.000 1.162 74 S HN 0.492 nan 8.310 nan 0.000 0.487 75 I N 2.496 123.060 120.570 -0.011 0.000 2.439 75 I HA 0.303 4.473 4.170 0.000 0.000 0.285 75 I C 1.089 177.198 176.117 -0.014 0.000 1.021 75 I CA -0.594 60.701 61.300 -0.009 0.000 1.091 75 I CB 1.896 39.895 38.000 -0.003 0.000 1.242 75 I HN 0.471 nan 8.210 nan 0.000 0.439 76 V N 4.587 124.493 119.914 -0.013 0.000 2.250 76 V HA -0.297 3.823 4.120 0.000 0.000 0.250 76 V C 1.715 177.798 176.094 -0.018 0.000 1.060 76 V CA 2.306 64.598 62.300 -0.015 0.000 1.030 76 V CB -0.633 31.182 31.823 -0.012 0.000 0.643 76 V HN 0.996 nan 8.190 nan 0.000 0.445 77 N N -0.279 118.411 118.700 -0.018 0.000 2.376 77 N HA 0.041 4.781 4.740 0.000 0.000 0.249 77 N C 0.295 175.792 175.510 -0.022 0.000 1.140 77 N CA 0.220 53.258 53.050 -0.021 0.000 0.870 77 N CB 0.301 38.774 38.487 -0.023 0.000 1.124 77 N HN 0.352 nan 8.380 nan 0.000 0.505 78 S N 2.287 117.972 115.700 -0.025 0.000 2.549 78 S HA 0.170 4.640 4.470 0.000 0.000 0.286 78 S C -2.084 172.483 174.600 -0.055 0.000 1.314 78 S CA -0.824 57.355 58.200 -0.035 0.000 1.062 78 S CB 0.052 63.223 63.200 -0.048 0.000 0.865 78 S HN 0.333 nan 8.310 nan 0.000 0.498 79 P HA 0.292 nan 4.420 nan 0.000 0.293 79 P C 0.043 177.352 177.300 0.014 0.000 1.300 79 P CA -0.408 62.680 63.100 -0.020 0.000 0.792 79 P CB 0.705 32.381 31.700 -0.041 0.000 0.925 80 G N 2.604 111.422 108.800 0.031 0.000 2.380 80 G HA2 0.258 4.218 3.960 0.000 0.000 0.242 80 G HA3 0.258 4.218 3.960 0.000 0.000 0.242 80 G C -0.206 174.696 174.900 0.005 0.000 1.298 80 G CA -0.048 45.055 45.100 0.005 0.000 0.878 80 G HN 0.455 nan 8.290 nan 0.000 0.542 81 T N 3.476 118.013 114.554 -0.028 0.000 2.749 81 T HA 0.372 4.722 4.350 0.000 0.000 0.287 81 T C 0.157 174.814 174.700 -0.071 0.000 0.970 81 T CA -0.332 61.747 62.100 -0.035 0.000 0.980 81 T CB 1.039 69.883 68.868 -0.040 0.000 0.924 81 T HN 0.244 nan 8.240 nan 0.000 0.456 82 I N 3.873 124.417 120.570 -0.043 0.000 2.330 82 I HA 0.254 4.424 4.170 0.000 0.000 0.286 82 I C 0.413 176.530 176.117 0.001 0.000 1.025 82 I CA -0.879 60.397 61.300 -0.039 0.000 1.197 82 I CB 0.736 38.754 38.000 0.029 0.000 1.358 82 I HN 0.578 nan 8.210 nan 0.000 0.467 83 D N 4.813 125.210 120.400 -0.005 0.000 2.372 83 D HA 0.145 4.785 4.640 0.000 0.000 0.243 83 D C 1.138 177.491 176.300 0.088 0.000 1.121 83 D CA -0.074 53.945 54.000 0.031 0.000 0.898 83 D CB 1.924 42.742 40.800 0.030 0.000 1.202 83 D HN 0.588 nan 8.370 nan 0.000 0.428 84 A N 2.344 125.198 122.820 0.056 0.000 2.032 84 A HA -0.142 4.178 4.320 0.000 0.000 0.221 84 A C 2.015 179.676 177.584 0.129 0.000 1.165 84 A CA 1.985 54.072 52.037 0.083 0.000 0.645 84 A CB -0.631 18.403 19.000 0.057 0.000 0.807 84 A HN 0.688 nan 8.150 nan 0.000 0.453 85 G N -2.571 106.313 108.800 0.139 0.000 2.551 85 G HA2 0.080 4.040 3.960 0.000 0.000 0.216 85 G HA3 0.080 4.040 3.960 0.000 0.000 0.216 85 G C 0.514 175.511 174.900 0.160 0.000 1.137 85 G CA 0.230 45.415 45.100 0.142 0.000 0.798 85 G HN 0.452 nan 8.290 nan 0.000 0.536 86 Y N 1.965 122.285 120.300 0.032 0.000 2.632 86 Y HA 0.220 4.770 4.550 -0.000 0.000 0.329 86 Y C 1.098 177.012 175.900 0.024 0.000 1.174 86 Y CA -0.332 57.782 58.100 0.025 0.000 1.469 86 Y CB 0.661 39.132 38.460 0.019 0.000 1.242 86 Y HN -0.081 nan 8.280 nan 0.000 0.540 87 R N 4.201 124.453 120.500 -0.413 0.000 2.565 87 R HA 0.240 4.580 4.340 0.000 0.000 0.347 87 R C 0.616 176.557 176.300 -0.599 0.000 1.010 87 R CA 0.371 56.246 56.100 -0.375 0.000 1.126 87 R CB 0.430 30.630 30.300 -0.167 0.000 1.331 87 R HN 0.857 nan 8.270 nan 0.000 0.552 88 G N 0.571 108.574 108.800 -1.329 0.000 2.535 88 G HA2 0.091 4.051 3.960 0.000 0.000 0.282 88 G HA3 0.091 4.051 3.960 0.000 0.000 0.282 88 G C -0.565 174.047 174.900 -0.479 0.000 1.350 88 G CA -0.383 44.203 45.100 -0.856 0.000 1.039 88 G HN 0.130 nan 8.290 nan 0.000 0.509 89 E N -0.934 119.208 120.200 -0.096 0.000 2.354 89 E HA 0.207 4.557 4.350 0.000 0.000 0.269 89 E C -0.048 176.685 176.600 0.221 0.000 1.036 89 E CA -0.438 55.992 56.400 0.049 0.000 0.876 89 E CB 0.566 30.294 29.700 0.047 0.000 1.009 89 E HN 0.228 nan 8.360 nan 0.000 0.416 90 I N 4.557 125.238 120.570 0.185 0.000 2.471 90 I HA 0.109 4.279 4.170 0.000 0.000 0.286 90 I C 0.190 176.375 176.117 0.114 0.000 1.079 90 I CA 0.153 61.564 61.300 0.184 0.000 1.398 90 I CB 0.552 38.631 38.000 0.131 0.000 1.403 90 I HN 0.393 nan 8.210 nan 0.000 0.530 91 K N 5.370 125.823 120.400 0.090 0.000 2.318 91 K HA 0.670 4.990 4.320 0.000 0.000 0.249 91 K C -1.262 175.357 176.600 0.032 0.000 0.942 91 K CA -0.833 55.488 56.287 0.057 0.000 0.808 91 K CB 2.927 35.460 32.500 0.055 0.000 1.189 91 K HN 0.244 nan 8.250 nan 0.000 0.428 92 V N 1.717 121.647 119.914 0.026 0.000 2.384 92 V HA 0.317 4.437 4.120 0.000 0.000 0.287 92 V C -0.106 175.994 176.094 0.009 0.000 1.020 92 V CA -0.922 61.388 62.300 0.015 0.000 0.850 92 V CB 1.343 33.175 31.823 0.015 0.000 0.987 92 V HN 0.916 nan 8.190 nan 0.000 0.436 93 A N 6.904 129.726 122.820 0.002 0.000 2.990 93 A HA 0.498 4.818 4.320 0.000 0.000 0.282 93 A C 0.071 177.653 177.584 -0.003 0.000 1.688 93 A CA -0.158 51.878 52.037 -0.002 0.000 1.391 93 A CB -0.659 18.337 19.000 -0.006 0.000 1.112 93 A HN 0.805 nan 8.150 nan 0.000 0.588 94 L N 1.955 123.176 121.223 -0.002 0.000 2.397 94 L HA 0.456 4.796 4.340 0.000 0.000 0.271 94 L C 0.228 177.093 176.870 -0.008 0.000 1.148 94 L CA 0.098 54.934 54.840 -0.006 0.000 0.825 94 L CB 0.954 43.009 42.059 -0.007 0.000 1.117 94 L HN 0.626 nan 8.230 nan 0.000 0.456 95 I N 2.642 123.206 120.570 -0.010 0.000 2.802 95 I HA 0.285 4.455 4.170 0.000 0.000 0.298 95 I C -0.995 175.114 176.117 -0.012 0.000 1.176 95 I CA -0.669 60.625 61.300 -0.011 0.000 1.025 95 I CB 2.323 40.317 38.000 -0.010 0.000 1.243 95 I HN 0.538 nan 8.210 nan 0.000 0.424 96 N N 7.328 126.020 118.700 -0.012 0.000 2.469 96 N HA 0.286 5.026 4.740 0.000 0.000 0.239 96 N C 0.104 175.607 175.510 -0.011 0.000 1.053 96 N CA -0.163 52.880 53.050 -0.013 0.000 0.937 96 N CB 0.753 39.232 38.487 -0.014 0.000 1.163 96 N HN 0.694 nan 8.380 nan 0.000 0.509 97 L N 1.195 122.411 121.223 -0.011 0.000 2.591 97 L HA 0.139 4.480 4.340 0.000 0.000 0.228 97 L C 0.467 177.332 176.870 -0.009 0.000 1.133 97 L CA -0.022 54.812 54.840 -0.010 0.000 0.880 97 L CB -0.278 41.774 42.059 -0.011 0.000 1.033 97 L HN 0.456 nan 8.230 nan 0.000 0.450 98 D N 0.061 120.456 120.400 -0.009 0.000 2.341 98 D HA 0.079 4.719 4.640 0.000 0.000 0.245 98 D C -1.510 174.785 176.300 -0.007 0.000 1.106 98 D CA -1.438 52.557 54.000 -0.008 0.000 0.905 98 D CB 1.520 42.316 40.800 -0.007 0.000 1.202 98 D HN -0.170 nan 8.370 nan 0.000 0.426 99 P HA 0.043 nan 4.420 nan 0.000 0.217 99 P C -0.005 177.292 177.300 -0.005 0.000 1.151 99 P CA 1.115 64.212 63.100 -0.005 0.000 0.828 99 P CB 0.352 32.049 31.700 -0.005 0.000 0.788 100 A N -2.273 120.544 122.820 -0.005 0.000 2.474 100 A HA 0.621 4.941 4.320 0.000 0.000 0.221 100 A C 0.875 178.456 177.584 -0.004 0.000 1.298 100 A CA 0.248 52.283 52.037 -0.004 0.000 1.008 100 A CB -0.058 18.940 19.000 -0.003 0.000 1.217 100 A HN 0.155 nan 8.150 nan 0.000 0.553 101 A N 1.334 124.151 122.820 -0.005 0.000 2.276 101 A HA 0.697 5.017 4.320 0.000 0.000 0.316 101 A C -2.973 174.606 177.584 -0.008 0.000 1.229 101 A CA -1.547 50.487 52.037 -0.005 0.000 0.851 101 A CB 0.209 19.206 19.000 -0.004 0.000 1.165 101 A HN 0.111 nan 8.150 nan 0.000 0.513 102 P HA 0.326 nan 4.420 nan 0.000 0.275 102 P C -0.718 176.569 177.300 -0.021 0.000 1.228 102 P CA 0.121 63.212 63.100 -0.015 0.000 0.786 102 P CB 0.632 32.323 31.700 -0.014 0.000 0.927 103 I N 2.013 122.566 120.570 -0.028 0.000 2.412 103 I HA 0.303 4.473 4.170 0.000 0.000 0.296 103 I C -0.431 175.648 176.117 -0.063 0.000 0.987 103 I CA -0.940 60.338 61.300 -0.038 0.000 1.180 103 I CB 1.771 39.752 38.000 -0.032 0.000 1.340 103 I HN -0.053 nan 8.210 nan 0.000 0.455 104 V N 6.925 126.782 119.914 -0.094 0.000 2.409 104 V HA 0.349 4.469 4.120 0.000 0.000 0.291 104 V C -0.097 175.838 176.094 -0.265 0.000 1.020 104 V CA -0.677 61.513 62.300 -0.182 0.000 0.848 104 V CB 1.776 33.475 31.823 -0.207 0.000 0.990 104 V HN 0.377 nan 8.190 nan 0.000 0.430 105 V N 5.030 124.796 119.914 -0.248 0.000 2.398 105 V HA 0.494 4.614 4.120 0.000 0.000 0.286 105 V C -0.280 175.668 176.094 -0.244 0.000 1.026 105 V CA -0.621 61.565 62.300 -0.190 0.000 0.868 105 V CB 1.346 33.124 31.823 -0.074 0.000 0.982 105 V HN 0.791 nan 8.190 nan 0.000 0.443 106 H N 3.479 122.564 119.070 0.024 0.000 2.499 106 H HA 0.417 4.973 4.556 0.000 0.000 0.340 106 H C 0.214 175.567 175.328 0.041 0.000 1.148 106 H CA -0.725 55.340 56.048 0.028 0.000 1.215 106 H CB 1.563 31.342 29.762 0.027 0.000 1.529 106 H HN 0.594 nan 8.280 nan 0.000 0.510 107 R N 0.500 121.105 120.500 0.176 0.000 2.585 107 R HA 0.138 4.478 4.340 0.000 0.000 0.275 107 R C 0.669 177.047 176.300 0.131 0.000 1.018 107 R CA 1.255 57.427 56.100 0.120 0.000 1.072 107 R CB -0.109 30.240 30.300 0.082 0.000 0.953 107 R HN 0.998 nan 8.270 nan 0.000 0.419 108 G N 2.834 111.726 108.800 0.153 0.000 2.232 108 G HA2 -0.219 3.741 3.960 0.000 0.000 0.226 108 G HA3 -0.219 3.741 3.960 0.000 0.000 0.226 108 G C -0.451 174.629 174.900 0.301 0.000 0.996 108 G CA 0.138 45.354 45.100 0.194 0.000 0.626 108 G HN 0.674 nan 8.290 nan 0.000 0.509 109 D N 0.796 121.318 120.400 0.203 0.000 2.372 109 D HA 0.470 5.110 4.640 0.000 0.000 0.243 109 D C 0.923 177.241 176.300 0.030 0.000 1.121 109 D CA -0.018 54.058 54.000 0.127 0.000 0.898 109 D CB 0.463 41.320 40.800 0.095 0.000 1.202 109 D HN 0.349 nan 8.370 nan 0.000 0.428 110 R N 1.787 122.223 120.500 -0.106 0.000 2.220 110 R HA 0.254 4.594 4.340 0.000 0.000 0.340 110 R C 1.041 177.259 176.300 -0.137 0.000 1.076 110 R CA -0.157 55.770 56.100 -0.288 0.000 0.920 110 R CB 0.444 30.536 30.300 -0.347 0.000 1.062 110 R HN 0.517 nan 8.270 nan 0.000 0.469 111 I N -1.407 119.100 120.570 -0.105 0.000 3.941 111 I HA 0.419 4.589 4.170 0.000 0.000 0.321 111 I C 0.480 176.571 176.117 -0.043 0.000 1.284 111 I CA -0.023 61.246 61.300 -0.051 0.000 1.226 111 I CB 0.500 38.488 38.000 -0.020 0.000 1.045 111 I HN 0.436 nan 8.210 nan 0.000 0.420 112 A N 1.487 124.269 122.820 -0.064 0.000 2.506 112 A HA 0.698 5.018 4.320 0.000 0.000 0.305 112 A C -1.622 175.927 177.584 -0.058 0.000 1.166 112 A CA -0.552 51.464 52.037 -0.035 0.000 0.638 112 A CB 0.981 19.976 19.000 -0.008 0.000 1.336 112 A HN 0.402 nan 8.150 nan 0.000 0.493 113 Q N -0.199 119.579 119.800 -0.036 0.000 2.315 113 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 113 Q C -2.045 173.903 176.000 -0.088 0.000 1.053 113 Q CA -0.708 55.055 55.803 -0.066 0.000 0.817 113 Q CB 1.817 30.515 28.738 -0.066 0.000 1.326 113 Q HN 0.995 nan 8.270 nan 0.000 0.423 114 L N 3.387 124.557 121.223 -0.088 0.000 2.282 114 L HA 0.540 4.880 4.340 0.000 0.000 0.288 114 L C -1.801 174.986 176.870 -0.137 0.000 1.033 114 L CA -0.385 54.398 54.840 -0.095 0.000 0.807 114 L CB 1.218 43.255 42.059 -0.037 0.000 1.209 114 L HN 0.781 nan 8.230 nan 0.000 0.423 115 L N 5.138 126.236 121.223 -0.208 0.000 2.334 115 L HA 0.720 5.060 4.340 0.000 0.000 0.270 115 L C -0.690 176.120 176.870 -0.101 0.000 1.018 115 L CA -0.513 54.213 54.840 -0.190 0.000 0.811 115 L CB 2.166 44.035 42.059 -0.317 0.000 1.271 115 L HN 0.318 nan 8.230 nan 0.000 0.443 116 V N 1.522 121.398 119.914 -0.063 0.000 2.577 116 V HA 0.592 4.712 4.120 0.000 0.000 0.303 116 V C -0.582 175.498 176.094 -0.023 0.000 1.042 116 V CA -0.617 61.664 62.300 -0.032 0.000 0.872 116 V CB 1.695 33.508 31.823 -0.017 0.000 0.998 116 V HN 0.780 nan 8.190 nan 0.000 0.423 117 Q N 2.892 122.682 119.800 -0.017 0.000 2.495 117 Q HA 0.620 4.960 4.340 0.000 0.000 0.287 117 Q C -0.939 175.051 176.000 -0.017 0.000 1.078 117 Q CA -1.093 54.703 55.803 -0.012 0.000 0.793 117 Q CB 3.130 31.865 28.738 -0.004 0.000 1.459 117 Q HN 0.601 nan 8.270 nan 0.000 0.422 118 R N 0.126 120.616 120.500 -0.017 0.000 2.560 118 R HA 0.548 4.888 4.340 0.000 0.000 0.270 118 R C -0.747 175.531 176.300 -0.036 0.000 1.074 118 R CA -0.412 55.671 56.100 -0.028 0.000 1.140 118 R CB 1.089 31.376 30.300 -0.020 0.000 1.073 118 R HN 0.319 nan 8.270 nan 0.000 0.527 119 V N 1.417 121.296 119.914 -0.060 0.000 2.789 119 V HA 0.205 4.325 4.120 0.000 0.000 0.311 119 V C -1.041 175.010 176.094 -0.071 0.000 1.073 119 V CA -0.807 61.457 62.300 -0.060 0.000 0.921 119 V CB 2.224 34.004 31.823 -0.071 0.000 1.009 119 V HN 0.638 nan 8.190 nan 0.000 0.426 120 E N 5.643 125.813 120.200 -0.050 0.000 2.129 120 E HA 0.266 4.616 4.350 0.000 0.000 0.283 120 E C -0.351 176.217 176.600 -0.053 0.000 1.080 120 E CA -0.015 56.359 56.400 -0.044 0.000 0.867 120 E CB 1.119 30.804 29.700 -0.025 0.000 1.056 120 E HN 0.579 nan 8.360 nan 0.000 0.404 121 L N 4.524 125.706 121.223 -0.070 0.000 2.480 121 L HA 0.079 4.419 4.340 0.000 0.000 0.243 121 L C 0.676 177.532 176.870 -0.024 0.000 1.315 121 L CA -0.620 54.179 54.840 -0.068 0.000 1.231 121 L CB -0.556 41.436 42.059 -0.112 0.000 1.444 121 L HN 0.231 nan 8.230 nan 0.000 0.409 122 V N -1.330 118.575 119.914 -0.015 0.000 3.178 122 V HA 0.100 4.220 4.120 0.000 0.000 0.306 122 V C 0.318 176.417 176.094 0.009 0.000 1.107 122 V CA -0.431 61.869 62.300 0.000 0.000 1.195 122 V CB 1.128 32.953 31.823 0.003 0.000 0.993 122 V HN 0.671 nan 8.190 nan 0.000 0.493 123 E N 2.299 122.508 120.200 0.016 0.000 2.145 123 E HA 0.446 4.796 4.350 0.000 0.000 0.270 123 E C -1.382 175.231 176.600 0.022 0.000 0.906 123 E CA -0.929 55.483 56.400 0.021 0.000 0.761 123 E CB 1.561 31.275 29.700 0.024 0.000 1.116 123 E HN 0.709 nan 8.360 nan 0.000 0.408 124 L N 3.789 125.025 121.223 0.021 0.000 2.397 124 L HA 0.249 4.589 4.340 0.000 0.000 0.271 124 L C -0.398 176.486 176.870 0.023 0.000 1.148 124 L CA -0.154 54.701 54.840 0.025 0.000 0.825 124 L CB 1.434 43.507 42.059 0.022 0.000 1.117 124 L HN 0.340 nan 8.230 nan 0.000 0.456 125 V N 2.580 122.511 119.914 0.028 0.000 2.524 125 V HA 0.265 4.385 4.120 0.000 0.000 0.297 125 V C -0.102 176.003 176.094 0.017 0.000 1.035 125 V CA -0.873 61.440 62.300 0.022 0.000 0.867 125 V CB 1.593 33.431 31.823 0.026 0.000 1.004 125 V HN 0.761 nan 8.190 nan 0.000 0.426 126 E N 3.828 124.029 120.200 0.001 0.000 2.338 126 E HA 0.515 4.865 4.350 0.000 0.000 0.272 126 E C -0.692 175.888 176.600 -0.034 0.000 1.029 126 E CA -0.304 56.084 56.400 -0.019 0.000 0.872 126 E CB 1.517 31.203 29.700 -0.023 0.000 1.015 126 E HN 0.648 nan 8.360 nan 0.000 0.417 127 V N 1.420 121.290 119.914 -0.074 0.000 2.876 127 V HA 0.308 4.428 4.120 0.000 0.000 0.312 127 V C 0.743 176.747 176.094 -0.150 0.000 1.085 127 V CA -0.027 62.217 62.300 -0.092 0.000 0.945 127 V CB 1.529 33.303 31.823 -0.082 0.000 1.017 127 V HN 0.783 nan 8.190 nan 0.000 0.428 128 S N 2.263 117.892 115.700 -0.118 0.000 2.423 128 S HA 0.109 4.579 4.470 0.000 0.000 0.231 128 S C 0.798 175.288 174.600 -0.182 0.000 1.014 128 S CA 0.859 58.985 58.200 -0.123 0.000 0.965 128 S CB -0.327 62.827 63.200 -0.076 0.000 0.785 128 S HN 1.114 nan 8.310 nan 0.000 0.495 129 S N -0.907 114.662 115.700 -0.218 0.000 2.615 129 S HA 0.634 5.104 4.470 0.000 0.000 0.269 129 S C -0.990 173.441 174.600 -0.282 0.000 1.161 129 S CA -0.933 57.104 58.200 -0.272 0.000 0.817 129 S CB 0.798 63.931 63.200 -0.112 0.000 1.131 129 S HN 0.318 nan 8.310 nan 0.000 0.467 130 F N 0.000 119.950 119.950 -0.001 0.000 2.286 130 F HA 0.000 4.527 4.527 0.000 0.000 0.279 130 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 130 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 130 F HN 0.000 nan 8.300 nan 0.000 0.574