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 1snf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTTLAIVRL DPGLPLPSRA HDGDAGVDLY SAEDVELAPG RRALVRTGVA DATA SEQUENCE VAVPFGMVGL VHPRSGLATR VGLSIVNSPG TIDAGYRGEI KVALINLDPA DATA SEQUENCE APIVVHRGDR IAQLLVQRVE LVELVEVSSF DEAGLA 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 1.485 117.190 115.700 0.009 0.000 2.721 2 S HA 0.827 5.289 4.470 -0.013 0.000 0.296 2 S C -0.412 174.195 174.600 0.011 0.000 1.093 2 S CA -0.044 58.162 58.200 0.009 0.000 0.959 2 S CB 2.161 65.366 63.200 0.007 0.000 1.301 2 S HN 0.798 nan 8.310 nan 0.000 0.550 3 T N -0.004 114.557 114.554 0.012 0.000 2.768 3 T HA 0.650 4.992 4.350 -0.013 0.000 0.268 3 T C -0.241 174.466 174.700 0.012 0.000 0.969 3 T CA -0.108 62.001 62.100 0.014 0.000 1.008 3 T CB 0.814 69.694 68.868 0.019 0.000 1.371 3 T HN 0.854 nan 8.240 nan 0.000 0.587 4 T N 0.327 114.889 114.554 0.013 0.000 2.912 4 T HA 0.694 5.037 4.350 -0.013 0.000 0.280 4 T C -0.807 173.901 174.700 0.013 0.000 0.989 4 T CA -0.812 61.295 62.100 0.011 0.000 0.995 4 T CB 1.116 69.991 68.868 0.011 0.000 1.077 4 T HN 0.418 nan 8.240 nan 0.000 0.531 5 L N 1.785 123.015 121.223 0.011 0.000 2.342 5 L HA 0.708 5.040 4.340 -0.013 0.000 0.276 5 L C 0.061 176.939 176.870 0.012 0.000 0.997 5 L CA -0.666 54.182 54.840 0.013 0.000 0.838 5 L CB 0.686 42.751 42.059 0.009 0.000 1.224 5 L HN 1.039 nan 8.230 nan 0.000 0.416 6 A N 6.063 128.891 122.820 0.013 0.000 2.488 6 A HA 0.487 4.799 4.320 -0.013 0.000 0.249 6 A C -0.358 177.231 177.584 0.010 0.000 1.083 6 A CA 0.074 52.117 52.037 0.010 0.000 0.768 6 A CB -0.065 18.940 19.000 0.008 0.000 1.017 6 A HN 0.818 nan 8.150 nan 0.000 0.496 7 I N 2.838 123.413 120.570 0.009 0.000 2.686 7 I HA 0.554 4.716 4.170 -0.013 0.000 0.295 7 I C -1.267 174.855 176.117 0.008 0.000 1.114 7 I CA -0.803 60.503 61.300 0.011 0.000 1.038 7 I CB 2.176 40.187 38.000 0.018 0.000 1.238 7 I HN 0.348 nan 8.210 nan 0.000 0.420 8 V N 7.294 127.212 119.914 0.005 0.000 2.417 8 V HA 0.470 4.582 4.120 -0.013 0.000 0.291 8 V C 0.118 176.219 176.094 0.011 0.000 1.024 8 V CA -0.653 61.648 62.300 0.002 0.000 0.861 8 V CB 1.492 33.309 31.823 -0.009 0.000 0.985 8 V HN 0.640 nan 8.190 nan 0.000 0.436 9 R N 4.386 124.893 120.500 0.012 0.000 2.308 9 R HA 0.328 4.660 4.340 -0.013 0.000 0.325 9 R C 0.827 177.133 176.300 0.010 0.000 1.161 9 R CA -0.252 55.858 56.100 0.017 0.000 1.022 9 R CB 0.437 30.746 30.300 0.015 0.000 1.091 9 R HN 0.691 nan 8.270 nan 0.000 0.497 10 L N 0.556 121.786 121.223 0.012 0.000 2.141 10 L HA -0.088 4.244 4.340 -0.013 0.000 0.209 10 L C 0.934 177.809 176.870 0.009 0.000 1.094 10 L CA 1.115 55.960 54.840 0.007 0.000 0.763 10 L CB -0.044 42.020 42.059 0.008 0.000 0.908 10 L HN 0.477 nan 8.230 nan 0.000 0.437 11 D N 0.301 120.709 120.400 0.014 0.000 2.454 11 D HA 0.146 4.778 4.640 -0.013 0.000 0.225 11 D C -1.724 174.577 176.300 0.002 0.000 1.081 11 D CA -2.049 51.956 54.000 0.009 0.000 0.864 11 D CB 1.572 42.382 40.800 0.016 0.000 1.040 11 D HN -0.048 nan 8.370 nan 0.000 0.517 12 P HA 0.020 nan 4.420 nan 0.000 0.230 12 P C 1.176 178.464 177.300 -0.021 0.000 1.158 12 P CA 0.273 63.367 63.100 -0.010 0.000 0.769 12 P CB 0.294 31.989 31.700 -0.008 0.000 0.807 13 G N -0.449 108.337 108.800 -0.024 0.000 2.744 13 G HA2 0.074 4.026 3.960 -0.013 0.000 0.211 13 G HA3 0.074 4.026 3.960 -0.013 0.000 0.211 13 G C 0.611 175.469 174.900 -0.070 0.000 1.143 13 G CA 0.004 45.080 45.100 -0.039 0.000 0.788 13 G HN 0.226 nan 8.290 nan 0.000 0.534 14 L N 0.713 121.891 121.223 -0.075 0.000 2.344 14 L HA 0.393 4.725 4.340 -0.013 0.000 0.272 14 L C -2.059 174.707 176.870 -0.173 0.000 1.035 14 L CA -2.263 52.485 54.840 -0.153 0.000 0.807 14 L CB 1.855 43.866 42.059 -0.080 0.000 1.237 14 L HN -0.131 nan 8.230 nan 0.000 0.442 15 P HA 0.078 nan 4.420 nan 0.000 0.272 15 P C -0.586 176.722 177.300 0.012 0.000 1.223 15 P CA -0.560 62.422 63.100 -0.198 0.000 0.784 15 P CB 0.521 32.028 31.700 -0.322 0.000 0.923 16 L N 5.080 126.336 121.223 0.056 0.000 2.499 16 L HA 0.209 4.541 4.340 -0.013 0.000 0.273 16 L C -2.033 174.946 176.870 0.181 0.000 1.195 16 L CA -1.326 53.575 54.840 0.100 0.000 0.882 16 L CB -0.858 41.232 42.059 0.053 0.000 1.133 16 L HN 0.323 nan 8.230 nan 0.000 0.483 17 P HA 0.191 nan 4.420 nan 0.000 0.267 17 P C -1.303 176.030 177.300 0.055 0.000 1.200 17 P CA -0.026 63.135 63.100 0.103 0.000 0.772 17 P CB 0.735 32.449 31.700 0.023 0.000 0.855 18 S N 1.560 117.274 115.700 0.023 0.000 2.607 18 S HA 0.529 4.991 4.470 -0.013 0.000 0.273 18 S C -0.986 173.597 174.600 -0.029 0.000 1.148 18 S CA -1.126 57.076 58.200 0.004 0.000 0.833 18 S CB 1.655 64.866 63.200 0.019 0.000 1.130 18 S HN 0.348 nan 8.310 nan 0.000 0.470 19 R N 0.653 121.134 120.500 -0.031 0.000 2.202 19 R HA 0.603 4.935 4.340 -0.013 0.000 0.334 19 R C 1.183 177.434 176.300 -0.081 0.000 1.036 19 R CA 0.063 56.139 56.100 -0.041 0.000 0.878 19 R CB 0.696 30.986 30.300 -0.018 0.000 1.067 19 R HN 0.884 nan 8.270 nan 0.000 0.457 20 A N 3.976 126.709 122.820 -0.145 0.000 1.969 20 A HA -0.063 4.249 4.320 -0.013 0.000 0.218 20 A C -0.017 177.242 177.584 -0.541 0.000 1.169 20 A CA 1.150 52.981 52.037 -0.344 0.000 0.635 20 A CB -0.172 18.586 19.000 -0.404 0.000 0.810 20 A HN 0.830 nan 8.150 nan 0.000 0.445 21 H N -2.648 116.423 119.070 0.001 0.000 2.895 21 H HA 0.349 4.897 4.556 -0.014 0.000 0.373 21 H C -0.166 175.162 175.328 0.000 0.000 1.174 21 H CA -0.828 55.221 56.048 0.002 0.000 1.144 21 H CB 1.229 30.992 29.762 0.002 0.000 1.793 21 H HN -0.009 nan 8.280 nan 0.000 0.551 22 D N 1.892 122.367 120.400 0.126 0.000 2.123 22 D HA -0.114 4.518 4.640 -0.013 0.000 0.196 22 D C 1.977 178.309 176.300 0.053 0.000 0.992 22 D CA 1.723 55.762 54.000 0.065 0.000 0.833 22 D CB -0.343 40.485 40.800 0.048 0.000 0.954 22 D HN 0.817 nan 8.370 nan 0.000 0.455 23 G N 0.047 108.884 108.800 0.061 0.000 3.042 23 G HA2 -0.051 3.901 3.960 -0.013 0.000 0.212 23 G HA3 -0.051 3.901 3.960 -0.013 0.000 0.212 23 G C 0.112 175.035 174.900 0.040 0.000 1.166 23 G CA -0.269 44.854 45.100 0.038 0.000 0.767 23 G HN 0.031 nan 8.290 nan 0.000 0.546 24 D N 0.513 120.952 120.400 0.065 0.000 2.424 24 D HA 0.351 4.983 4.640 -0.013 0.000 0.244 24 D C 1.485 177.799 176.300 0.024 0.000 1.134 24 D CA 0.283 54.320 54.000 0.062 0.000 0.881 24 D CB 1.674 42.529 40.800 0.091 0.000 1.191 24 D HN 0.064 nan 8.370 nan 0.000 0.445 25 A N 2.768 125.596 122.820 0.014 0.000 1.972 25 A HA 0.149 4.461 4.320 -0.013 0.000 0.219 25 A C 1.177 178.737 177.584 -0.040 0.000 1.169 25 A CA 1.440 53.472 52.037 -0.009 0.000 0.635 25 A CB -0.222 18.774 19.000 -0.007 0.000 0.810 25 A HN 0.522 nan 8.150 nan 0.000 0.446 26 G N -1.381 107.393 108.800 -0.043 0.000 2.498 26 G HA2 0.529 4.481 3.960 -0.013 0.000 0.312 26 G HA3 0.529 4.481 3.960 -0.013 0.000 0.312 26 G C -0.585 174.280 174.900 -0.058 0.000 1.230 26 G CA 0.118 45.174 45.100 -0.075 0.000 0.968 26 G HN 0.886 nan 8.290 nan 0.000 0.481 27 V N -0.914 118.957 119.914 -0.071 0.000 2.472 27 V HA 0.500 4.612 4.120 -0.013 0.000 0.290 27 V C -0.678 175.346 176.094 -0.117 0.000 1.037 27 V CA -1.252 61.003 62.300 -0.076 0.000 0.908 27 V CB 1.645 33.435 31.823 -0.056 0.000 0.985 27 V HN 0.493 nan 8.190 nan 0.000 0.454 28 D N 4.344 124.647 120.400 -0.162 0.000 2.390 28 D HA 0.394 5.026 4.640 -0.013 0.000 0.249 28 D C -0.078 175.980 176.300 -0.402 0.000 1.144 28 D CA 0.425 54.263 54.000 -0.269 0.000 0.880 28 D CB 1.283 41.898 40.800 -0.308 0.000 1.182 28 D HN 0.586 nan 8.370 nan 0.000 0.451 29 L N 2.550 123.576 121.223 -0.328 0.000 2.325 29 L HA 0.365 4.697 4.340 -0.013 0.000 0.279 29 L C -0.122 176.539 176.870 -0.349 0.000 1.054 29 L CA -0.910 53.761 54.840 -0.282 0.000 0.804 29 L CB 0.572 42.570 42.059 -0.101 0.000 1.200 29 L HN 0.290 nan 8.230 nan 0.000 0.436 30 Y N 0.182 120.489 120.300 0.012 0.000 2.453 30 Y HA 0.256 4.801 4.550 -0.010 0.000 0.326 30 Y C 0.713 176.623 175.900 0.017 0.000 1.186 30 Y CA -0.334 57.776 58.100 0.015 0.000 1.200 30 Y CB 1.827 40.295 38.460 0.014 0.000 1.247 30 Y HN 0.489 nan 8.280 nan 0.000 0.482 31 S N 0.683 116.503 115.700 0.201 0.000 2.513 31 S HA 0.436 4.898 4.470 -0.013 0.000 0.276 31 S C 0.669 175.334 174.600 0.108 0.000 1.254 31 S CA -0.265 58.006 58.200 0.117 0.000 1.053 31 S CB 0.619 63.870 63.200 0.085 0.000 0.958 31 S HN 0.814 nan 8.310 nan 0.000 0.491 32 A N 3.974 126.840 122.820 0.078 0.000 2.238 32 A HA 0.249 4.561 4.320 -0.013 0.000 0.208 32 A C 0.552 178.161 177.584 0.042 0.000 1.177 32 A CA 0.173 52.243 52.037 0.055 0.000 0.804 32 A CB -0.232 18.796 19.000 0.047 0.000 0.823 32 A HN 0.899 nan 8.150 nan 0.000 0.482 33 E N -0.559 119.667 120.200 0.043 0.000 2.408 33 E HA 0.410 4.752 4.350 -0.013 0.000 0.275 33 E C -1.963 174.653 176.600 0.027 0.000 0.935 33 E CA -1.102 55.317 56.400 0.032 0.000 0.775 33 E CB 0.886 30.600 29.700 0.023 0.000 1.277 33 E HN -0.019 nan 8.360 nan 0.000 0.455 34 D N 1.179 121.592 120.400 0.021 0.000 2.312 34 D HA 0.377 5.009 4.640 -0.013 0.000 0.252 34 D C -0.927 175.354 176.300 -0.030 0.000 1.150 34 D CA -0.078 53.917 54.000 -0.008 0.000 0.870 34 D CB 1.859 42.670 40.800 0.018 0.000 1.153 34 D HN 0.239 nan 8.370 nan 0.000 0.457 35 V N 1.998 121.872 119.914 -0.066 0.000 3.048 35 V HA 0.269 4.381 4.120 -0.013 0.000 0.303 35 V C -1.445 174.604 176.094 -0.075 0.000 1.214 35 V CA -0.745 61.524 62.300 -0.051 0.000 0.984 35 V CB 2.515 34.321 31.823 -0.027 0.000 1.054 35 V HN 0.524 nan 8.190 nan 0.000 0.430 36 E N 4.877 125.045 120.200 -0.054 0.000 2.158 36 E HA 0.588 4.930 4.350 -0.013 0.000 0.271 36 E C -1.613 174.967 176.600 -0.032 0.000 0.911 36 E CA -0.629 55.740 56.400 -0.052 0.000 0.767 36 E CB 1.613 31.288 29.700 -0.042 0.000 1.120 36 E HN 0.691 nan 8.360 nan 0.000 0.405 37 L N 4.065 125.270 121.223 -0.030 0.000 2.276 37 L HA 0.536 4.868 4.340 -0.013 0.000 0.286 37 L C 0.320 177.181 176.870 -0.015 0.000 1.024 37 L CA -0.826 54.002 54.840 -0.020 0.000 0.826 37 L CB 1.394 43.442 42.059 -0.017 0.000 1.211 37 L HN 0.641 nan 8.230 nan 0.000 0.422 38 A N 5.732 128.545 122.820 -0.012 0.000 2.429 38 A HA 0.430 4.742 4.320 -0.013 0.000 0.242 38 A C -2.280 175.300 177.584 -0.007 0.000 1.088 38 A CA -0.975 51.057 52.037 -0.009 0.000 0.784 38 A CB -0.448 18.548 19.000 -0.007 0.000 1.038 38 A HN 0.451 nan 8.150 nan 0.000 0.501 39 P HA 0.186 nan 4.420 nan 0.000 0.262 39 P C 0.999 178.296 177.300 -0.005 0.000 1.182 39 P CA 1.983 65.080 63.100 -0.005 0.000 0.761 39 P CB 0.392 32.090 31.700 -0.004 0.000 0.795 40 G N 2.251 111.048 108.800 -0.005 0.000 2.189 40 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.267 40 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.267 40 G C 0.319 175.216 174.900 -0.006 0.000 0.975 40 G CA -0.163 44.934 45.100 -0.005 0.000 0.644 40 G HN 0.550 nan 8.290 nan 0.000 0.537 41 R N 0.265 120.761 120.500 -0.006 0.000 2.536 41 R HA 0.638 4.970 4.340 -0.013 0.000 0.279 41 R C 0.802 177.098 176.300 -0.007 0.000 1.001 41 R CA -0.365 55.732 56.100 -0.006 0.000 1.027 41 R CB 1.051 31.347 30.300 -0.006 0.000 1.096 41 R HN 0.638 nan 8.270 nan 0.000 0.502 42 R N -0.180 120.317 120.500 -0.006 0.000 2.919 42 R HA 0.862 5.194 4.340 -0.013 0.000 0.260 42 R C -1.419 174.878 176.300 -0.005 0.000 1.067 42 R CA -0.926 55.170 56.100 -0.006 0.000 1.003 42 R CB 1.863 32.159 30.300 -0.006 0.000 1.192 42 R HN 0.580 nan 8.270 nan 0.000 0.488 43 A N 0.970 123.788 122.820 -0.004 0.000 2.594 43 A HA 0.498 4.810 4.320 -0.013 0.000 0.295 43 A C -1.932 175.653 177.584 0.001 0.000 1.071 43 A CA -0.821 51.215 52.037 -0.002 0.000 0.685 43 A CB 1.939 20.937 19.000 -0.003 0.000 1.285 43 A HN 0.568 nan 8.150 nan 0.000 0.405 44 L N 2.018 123.243 121.223 0.004 0.000 2.255 44 L HA 0.635 4.967 4.340 -0.013 0.000 0.289 44 L C -0.921 175.957 176.870 0.013 0.000 1.046 44 L CA -0.112 54.733 54.840 0.008 0.000 0.816 44 L CB 0.952 43.016 42.059 0.009 0.000 1.197 44 L HN 0.436 nan 8.230 nan 0.000 0.427 45 V N 5.899 125.822 119.914 0.015 0.000 2.459 45 V HA 0.515 4.627 4.120 -0.013 0.000 0.295 45 V C 0.395 176.507 176.094 0.030 0.000 1.029 45 V CA -0.815 61.497 62.300 0.020 0.000 0.874 45 V CB 1.645 33.478 31.823 0.017 0.000 0.985 45 V HN 0.629 nan 8.190 nan 0.000 0.438 46 R N 1.911 122.432 120.500 0.035 0.000 2.390 46 R HA 0.322 4.654 4.340 -0.013 0.000 0.291 46 R C 1.026 177.357 176.300 0.052 0.000 1.070 46 R CA 0.282 56.408 56.100 0.044 0.000 1.014 46 R CB 1.045 31.369 30.300 0.040 0.000 1.007 46 R HN 0.927 nan 8.270 nan 0.000 0.466 47 T N -1.348 113.242 114.554 0.060 0.000 3.040 47 T HA 0.150 4.492 4.350 -0.013 0.000 0.250 47 T C 1.294 176.045 174.700 0.085 0.000 1.058 47 T CA 0.268 62.413 62.100 0.075 0.000 0.988 47 T CB 0.547 69.454 68.868 0.064 0.000 0.993 47 T HN 0.807 nan 8.240 nan 0.000 0.519 48 G N 1.173 110.012 108.800 0.064 0.000 2.155 48 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.257 48 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.257 48 G C 0.132 175.063 174.900 0.052 0.000 0.983 48 G CA 0.466 45.599 45.100 0.054 0.000 0.676 48 G HN 1.631 nan 8.290 nan 0.000 0.528 49 V N -3.607 116.340 119.914 0.055 0.000 2.962 49 V HA 1.019 5.131 4.120 -0.013 0.000 0.313 49 V C -0.045 176.073 176.094 0.039 0.000 1.099 49 V CA -0.485 61.842 62.300 0.046 0.000 0.971 49 V CB 1.992 33.848 31.823 0.055 0.000 1.028 49 V HN 1.861 nan 8.190 nan 0.000 0.430 50 A N 2.553 125.384 122.820 0.019 0.000 2.401 50 A HA 1.009 5.321 4.320 -0.013 0.000 0.310 50 A C -0.444 177.142 177.584 0.004 0.000 1.075 50 A CA -0.171 51.865 52.037 -0.002 0.000 0.746 50 A CB 1.912 20.878 19.000 -0.056 0.000 1.277 50 A HN 2.408 nan 8.150 nan 0.000 0.425 51 V N -2.006 117.916 119.914 0.014 0.000 3.102 51 V HA 0.956 5.068 4.120 -0.013 0.000 0.312 51 V C -0.068 176.036 176.094 0.017 0.000 1.135 51 V CA -0.414 61.899 62.300 0.021 0.000 1.022 51 V CB 1.737 33.582 31.823 0.037 0.000 1.056 51 V HN 1.878 nan 8.190 nan 0.000 0.436 52 A N 2.126 124.958 122.820 0.020 0.000 2.786 52 A HA 0.698 5.010 4.320 -0.013 0.000 0.346 52 A C -0.203 177.405 177.584 0.040 0.000 1.265 52 A CA -0.512 51.542 52.037 0.028 0.000 0.858 52 A CB 0.050 19.061 19.000 0.019 0.000 1.118 52 A HN 1.241 nan 8.150 nan 0.000 0.482 53 V N 3.621 123.565 119.914 0.051 0.000 2.509 53 V HA 0.031 4.143 4.120 -0.013 0.000 0.297 53 V C -1.893 174.233 176.094 0.055 0.000 1.014 53 V CA -0.378 61.948 62.300 0.044 0.000 1.127 53 V CB 0.094 31.941 31.823 0.040 0.000 0.925 53 V HN 0.665 nan 8.190 nan 0.000 0.480 54 P HA 0.013 nan 4.420 nan 0.000 0.267 54 P C -0.253 177.113 177.300 0.110 0.000 1.200 54 P CA -0.229 62.923 63.100 0.087 0.000 0.772 54 P CB 0.294 32.036 31.700 0.070 0.000 0.855 55 F N 2.400 122.358 119.950 0.014 0.000 2.608 55 F HA 0.257 4.777 4.527 -0.011 0.000 0.380 55 F C 1.576 177.383 175.800 0.012 0.000 1.083 55 F CA 1.904 59.912 58.000 0.014 0.000 1.266 55 F CB -0.104 38.903 39.000 0.012 0.000 1.076 55 F HN 0.661 nan 8.300 nan 0.000 0.574 56 G N 4.807 113.265 108.800 -0.570 0.000 2.199 56 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.254 56 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.254 56 G C -0.002 174.809 174.900 -0.149 0.000 0.982 56 G CA 0.296 45.219 45.100 -0.296 0.000 0.632 56 G HN 0.642 nan 8.290 nan 0.000 0.529 57 M N -0.706 118.828 119.600 -0.111 0.000 2.852 57 M HA 0.815 5.287 4.480 -0.013 0.000 0.301 57 M C -0.400 175.860 176.300 -0.067 0.000 1.229 57 M CA -1.093 54.169 55.300 -0.064 0.000 0.832 57 M CB 2.515 35.101 32.600 -0.023 0.000 1.726 57 M HN 0.271 nan 8.290 nan 0.000 0.497 58 V N -0.093 119.796 119.914 -0.042 0.000 2.971 58 V HA 0.819 4.931 4.120 -0.013 0.000 0.309 58 V C -0.868 175.213 176.094 -0.022 0.000 1.130 58 V CA -0.359 61.921 62.300 -0.033 0.000 0.964 58 V CB 2.250 34.051 31.823 -0.035 0.000 1.029 58 V HN 0.901 nan 8.190 nan 0.000 0.427 59 G N 5.149 113.941 108.800 -0.013 0.000 2.356 59 G HA2 0.659 4.611 3.960 -0.013 0.000 0.298 59 G HA3 0.659 4.611 3.960 -0.013 0.000 0.298 59 G C -1.298 173.586 174.900 -0.027 0.000 1.145 59 G CA -0.493 44.596 45.100 -0.018 0.000 0.850 59 G HN 0.763 nan 8.290 nan 0.000 0.487 60 L N 1.995 123.185 121.223 -0.055 0.000 2.409 60 L HA 0.397 4.729 4.340 -0.013 0.000 0.272 60 L C -0.518 176.296 176.870 -0.092 0.000 0.980 60 L CA -1.030 53.787 54.840 -0.038 0.000 0.826 60 L CB 2.628 44.678 42.059 -0.015 0.000 1.268 60 L HN 0.211 nan 8.230 nan 0.000 0.407 61 V N 2.400 122.323 119.914 0.015 0.000 2.350 61 V HA 0.379 4.491 4.120 -0.013 0.000 0.276 61 V C -0.286 175.916 176.094 0.179 0.000 1.028 61 V CA -0.407 61.908 62.300 0.026 0.000 0.860 61 V CB 0.783 32.615 31.823 0.016 0.000 0.990 61 V HN 0.654 nan 8.190 nan 0.000 0.453 62 H N 4.985 124.041 119.070 -0.023 0.000 2.621 62 H HA 0.459 5.000 4.556 -0.024 0.000 0.360 62 H C -2.493 172.822 175.328 -0.022 0.000 1.163 62 H CA -2.421 53.615 56.048 -0.021 0.000 1.194 62 H CB 2.552 32.304 29.762 -0.018 0.000 1.649 62 H HN 0.413 nan 8.280 nan 0.000 0.532 63 P HA 0.099 nan 4.420 nan 0.000 0.274 63 P C -0.581 176.747 177.300 0.046 0.000 1.231 63 P CA -0.405 62.724 63.100 0.048 0.000 0.790 63 P CB 0.810 32.520 31.700 0.016 0.000 0.951 64 R N 0.760 121.274 120.500 0.022 0.000 2.389 64 R HA 0.132 4.464 4.340 -0.013 0.000 0.295 64 R C 1.547 177.857 176.300 0.016 0.000 1.075 64 R CA 0.055 56.165 56.100 0.016 0.000 1.005 64 R CB 0.191 30.493 30.300 0.004 0.000 0.987 64 R HN 0.562 nan 8.270 nan 0.000 0.452 65 S N 2.189 117.900 115.700 0.019 0.000 2.387 65 S HA -0.096 4.366 4.470 -0.013 0.000 0.226 65 S C 2.004 176.611 174.600 0.011 0.000 1.026 65 S CA 0.744 58.953 58.200 0.014 0.000 0.972 65 S CB -0.309 62.901 63.200 0.016 0.000 0.814 65 S HN 0.756 nan 8.310 nan 0.000 0.477 66 G N 2.655 111.463 108.800 0.014 0.000 2.586 66 G HA2 -0.168 3.784 3.960 -0.013 0.000 0.218 66 G HA3 -0.168 3.784 3.960 -0.013 0.000 0.218 66 G C 1.432 176.340 174.900 0.013 0.000 1.216 66 G CA 1.197 46.306 45.100 0.014 0.000 0.786 66 G HN 0.514 nan 8.290 nan 0.000 0.583 67 L N 0.954 122.185 121.223 0.013 0.000 2.261 67 L HA -0.098 4.234 4.340 -0.013 0.000 0.216 67 L C 3.352 180.226 176.870 0.008 0.000 1.114 67 L CA 0.770 55.617 54.840 0.012 0.000 0.777 67 L CB -0.367 41.700 42.059 0.012 0.000 0.910 67 L HN 0.352 nan 8.230 nan 0.000 0.440 68 A N -0.599 122.224 122.820 0.006 0.000 1.873 68 A HA -0.184 4.128 4.320 -0.013 0.000 0.215 68 A C 2.401 179.986 177.584 0.002 0.000 1.186 68 A CA 2.320 54.358 52.037 0.002 0.000 0.616 68 A CB -0.752 18.249 19.000 0.000 0.000 0.823 68 A HN 0.314 nan 8.150 nan 0.000 0.442 69 T N -0.883 113.673 114.554 0.003 0.000 2.809 69 T HA -0.050 4.292 4.350 -0.013 0.000 0.260 69 T C 2.139 176.842 174.700 0.004 0.000 1.039 69 T CA 1.182 63.284 62.100 0.003 0.000 1.141 69 T CB -0.183 68.687 68.868 0.003 0.000 0.869 69 T HN 0.421 nan 8.240 nan 0.000 0.437 70 R N 0.615 121.119 120.500 0.007 0.000 2.096 70 R HA -0.041 4.291 4.340 -0.013 0.000 0.235 70 R C 2.028 178.332 176.300 0.008 0.000 1.127 70 R CA 1.604 57.709 56.100 0.008 0.000 0.968 70 R CB -0.119 30.188 30.300 0.012 0.000 0.861 70 R HN 0.442 nan 8.270 nan 0.000 0.440 71 V N -5.675 114.243 119.914 0.007 0.000 3.392 71 V HA 0.460 4.572 4.120 -0.013 0.000 0.294 71 V C 0.665 176.760 176.094 0.002 0.000 1.561 71 V CA 0.254 62.557 62.300 0.005 0.000 1.056 71 V CB 0.703 32.530 31.823 0.007 0.000 0.882 71 V HN 0.344 nan 8.190 nan 0.000 0.440 72 G N 1.178 109.978 108.800 0.001 0.000 2.143 72 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.248 72 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.248 72 G C -0.280 174.619 174.900 -0.003 0.000 0.991 72 G CA 0.377 45.476 45.100 -0.002 0.000 0.689 72 G HN 0.814 nan 8.290 nan 0.000 0.522 73 L N 1.251 122.473 121.223 -0.001 0.000 2.380 73 L HA 0.794 5.126 4.340 -0.013 0.000 0.273 73 L C 0.432 177.301 176.870 -0.002 0.000 1.138 73 L CA 0.883 55.722 54.840 -0.002 0.000 0.832 73 L CB 1.530 43.589 42.059 0.001 0.000 1.124 73 L HN 0.395 nan 8.230 nan 0.000 0.454 74 S N 4.057 119.755 115.700 -0.004 0.000 2.776 74 S HA 0.719 5.181 4.470 -0.013 0.000 0.292 74 S C -1.195 173.403 174.600 -0.004 0.000 1.187 74 S CA -0.701 57.496 58.200 -0.005 0.000 0.834 74 S CB 0.866 64.061 63.200 -0.009 0.000 1.199 74 S HN 0.467 nan 8.310 nan 0.000 0.514 75 I N 2.237 122.804 120.570 -0.005 0.000 2.447 75 I HA 0.339 4.501 4.170 -0.013 0.000 0.287 75 I C 0.967 177.079 176.117 -0.009 0.000 1.023 75 I CA -0.664 60.634 61.300 -0.004 0.000 1.083 75 I CB 2.074 40.076 38.000 0.004 0.000 1.245 75 I HN 0.487 nan 8.210 nan 0.000 0.434 76 V N 4.420 124.329 119.914 -0.009 0.000 2.287 76 V HA -0.254 3.858 4.120 -0.013 0.000 0.248 76 V C 1.778 177.863 176.094 -0.014 0.000 1.053 76 V CA 2.153 64.446 62.300 -0.012 0.000 1.027 76 V CB -0.608 31.209 31.823 -0.011 0.000 0.646 76 V HN 0.979 nan 8.190 nan 0.000 0.447 77 N N -0.243 118.448 118.700 -0.014 0.000 2.295 77 N HA 0.025 4.757 4.740 -0.013 0.000 0.221 77 N C 0.471 175.972 175.510 -0.014 0.000 1.129 77 N CA 0.203 53.243 53.050 -0.017 0.000 0.836 77 N CB 0.097 38.571 38.487 -0.021 0.000 1.040 77 N HN 0.330 nan 8.380 nan 0.000 0.494 78 S N 2.317 118.009 115.700 -0.014 0.000 2.552 78 S HA 0.145 4.607 4.470 -0.013 0.000 0.289 78 S C -2.101 172.480 174.600 -0.031 0.000 1.304 78 S CA -0.818 57.373 58.200 -0.015 0.000 1.063 78 S CB 0.055 63.238 63.200 -0.029 0.000 0.848 78 S HN 0.319 nan 8.310 nan 0.000 0.499 79 P HA 0.297 nan 4.420 nan 0.000 0.286 79 P C -0.073 177.251 177.300 0.039 0.000 1.269 79 P CA -0.411 62.715 63.100 0.043 0.000 0.787 79 P CB 0.583 32.327 31.700 0.074 0.000 0.920 80 G N 2.145 110.971 108.800 0.042 0.000 2.398 80 G HA2 0.314 4.266 3.960 -0.013 0.000 0.246 80 G HA3 0.314 4.266 3.960 -0.013 0.000 0.246 80 G C -0.364 174.533 174.900 -0.006 0.000 1.289 80 G CA -0.091 45.010 45.100 0.002 0.000 0.869 80 G HN 0.444 nan 8.290 nan 0.000 0.543 81 T N 3.617 118.149 114.554 -0.037 0.000 2.756 81 T HA 0.351 4.693 4.350 -0.013 0.000 0.290 81 T C 0.066 174.720 174.700 -0.078 0.000 0.985 81 T CA -0.334 61.742 62.100 -0.041 0.000 0.955 81 T CB 0.875 69.719 68.868 -0.042 0.000 0.930 81 T HN 0.245 nan 8.240 nan 0.000 0.451 82 I N 3.946 124.483 120.570 -0.054 0.000 2.330 82 I HA 0.299 4.462 4.170 -0.013 0.000 0.286 82 I C 0.357 176.473 176.117 -0.002 0.000 1.025 82 I CA -0.953 60.320 61.300 -0.044 0.000 1.197 82 I CB 0.759 38.773 38.000 0.022 0.000 1.358 82 I HN 0.516 nan 8.210 nan 0.000 0.467 83 D N 4.370 124.770 120.400 0.001 0.000 2.339 83 D HA 0.231 4.863 4.640 -0.013 0.000 0.245 83 D C 1.171 177.517 176.300 0.076 0.000 1.115 83 D CA -0.136 53.878 54.000 0.023 0.000 0.917 83 D CB 1.830 42.644 40.800 0.023 0.000 1.192 83 D HN 0.566 nan 8.370 nan 0.000 0.428 84 A N 1.848 124.691 122.820 0.039 0.000 1.948 84 A HA -0.135 4.177 4.320 -0.013 0.000 0.220 84 A C 1.905 179.555 177.584 0.109 0.000 1.177 84 A CA 2.021 54.097 52.037 0.065 0.000 0.636 84 A CB -0.701 18.318 19.000 0.032 0.000 0.815 84 A HN 0.638 nan 8.150 nan 0.000 0.449 85 G N -2.938 105.935 108.800 0.121 0.000 2.920 85 G HA2 0.183 4.135 3.960 -0.013 0.000 0.208 85 G HA3 0.183 4.135 3.960 -0.013 0.000 0.208 85 G C 0.274 175.257 174.900 0.137 0.000 1.159 85 G CA 0.033 45.206 45.100 0.121 0.000 0.784 85 G HN 0.447 nan 8.290 nan 0.000 0.535 86 Y N 1.643 121.956 120.300 0.023 0.000 2.393 86 Y HA 0.431 4.985 4.550 0.006 0.000 0.338 86 Y C 0.984 176.894 175.900 0.016 0.000 1.029 86 Y CA -1.088 57.022 58.100 0.017 0.000 1.239 86 Y CB 0.843 39.309 38.460 0.011 0.000 1.170 86 Y HN -0.090 nan 8.280 nan 0.000 0.515 87 R N 3.890 124.056 120.500 -0.557 0.000 2.508 87 R HA 0.254 4.586 4.340 -0.013 0.000 0.300 87 R C 0.584 176.545 176.300 -0.566 0.000 0.970 87 R CA 0.293 56.141 56.100 -0.419 0.000 1.102 87 R CB 0.429 30.608 30.300 -0.202 0.000 1.246 87 R HN 0.834 nan 8.270 nan 0.000 0.539 88 G N 0.642 108.738 108.800 -1.174 0.000 2.588 88 G HA2 0.098 4.050 3.960 -0.013 0.000 0.281 88 G HA3 0.098 4.050 3.960 -0.013 0.000 0.281 88 G C -0.547 174.150 174.900 -0.338 0.000 1.236 88 G CA -0.418 44.271 45.100 -0.685 0.000 0.969 88 G HN 0.110 nan 8.290 nan 0.000 0.504 89 E N -0.898 119.279 120.200 -0.038 0.000 2.392 89 E HA 0.108 4.450 4.350 -0.013 0.000 0.264 89 E C 0.047 176.782 176.600 0.224 0.000 1.024 89 E CA -0.266 56.180 56.400 0.076 0.000 0.903 89 E CB 0.403 30.139 29.700 0.060 0.000 0.963 89 E HN 0.225 nan 8.360 nan 0.000 0.432 90 I N 4.714 125.391 120.570 0.179 0.000 2.452 90 I HA 0.094 4.257 4.170 -0.013 0.000 0.287 90 I C 0.180 176.354 176.117 0.094 0.000 1.079 90 I CA 0.271 61.663 61.300 0.154 0.000 1.387 90 I CB 0.541 38.603 38.000 0.103 0.000 1.404 90 I HN 0.363 nan 8.210 nan 0.000 0.522 91 K N 5.203 125.646 120.400 0.072 0.000 2.316 91 K HA 0.671 4.983 4.320 -0.013 0.000 0.251 91 K C -1.301 175.312 176.600 0.022 0.000 0.934 91 K CA -0.765 55.549 56.287 0.045 0.000 0.802 91 K CB 2.922 35.449 32.500 0.046 0.000 1.171 91 K HN 0.243 nan 8.250 nan 0.000 0.426 92 V N 1.961 121.886 119.914 0.018 0.000 2.409 92 V HA 0.336 4.448 4.120 -0.013 0.000 0.291 92 V C -0.186 175.911 176.094 0.005 0.000 1.020 92 V CA -0.956 61.349 62.300 0.009 0.000 0.848 92 V CB 1.412 33.241 31.823 0.010 0.000 0.990 92 V HN 0.921 nan 8.190 nan 0.000 0.430 93 A N 6.941 129.761 122.820 -0.001 0.000 2.981 93 A HA 0.480 4.792 4.320 -0.013 0.000 0.280 93 A C 0.136 177.719 177.584 -0.002 0.000 1.743 93 A CA -0.099 51.937 52.037 -0.003 0.000 1.430 93 A CB -0.717 18.279 19.000 -0.007 0.000 1.085 93 A HN 0.807 nan 8.150 nan 0.000 0.597 94 L N 1.393 122.616 121.223 -0.001 0.000 2.452 94 L HA 0.457 4.789 4.340 -0.013 0.000 0.267 94 L C 0.260 177.128 176.870 -0.005 0.000 1.188 94 L CA 0.112 54.950 54.840 -0.002 0.000 0.821 94 L CB 0.839 42.896 42.059 -0.002 0.000 1.102 94 L HN 0.651 nan 8.230 nan 0.000 0.470 95 I N 1.765 122.332 120.570 -0.005 0.000 2.692 95 I HA 0.261 4.423 4.170 -0.013 0.000 0.293 95 I C -1.104 175.009 176.117 -0.007 0.000 1.200 95 I CA -0.608 60.688 61.300 -0.006 0.000 1.036 95 I CB 2.086 40.082 38.000 -0.007 0.000 1.258 95 I HN 0.531 nan 8.210 nan 0.000 0.421 96 N N 7.440 126.135 118.700 -0.007 0.000 2.437 96 N HA 0.314 5.046 4.740 -0.013 0.000 0.243 96 N C -0.009 175.497 175.510 -0.006 0.000 1.041 96 N CA -0.171 52.875 53.050 -0.007 0.000 0.940 96 N CB 0.789 39.271 38.487 -0.008 0.000 1.133 96 N HN 0.701 nan 8.380 nan 0.000 0.506 97 L N 1.248 122.467 121.223 -0.006 0.000 2.592 97 L HA 0.193 4.525 4.340 -0.013 0.000 0.227 97 L C 0.435 177.302 176.870 -0.005 0.000 1.127 97 L CA -0.134 54.703 54.840 -0.006 0.000 0.884 97 L CB -0.314 41.741 42.059 -0.007 0.000 1.065 97 L HN 0.479 nan 8.230 nan 0.000 0.457 98 D N 0.542 120.939 120.400 -0.004 0.000 2.399 98 D HA 0.045 4.677 4.640 -0.013 0.000 0.241 98 D C -1.497 174.801 176.300 -0.003 0.000 1.133 98 D CA -1.227 52.771 54.000 -0.003 0.000 0.890 98 D CB 1.377 42.176 40.800 -0.002 0.000 1.201 98 D HN -0.116 nan 8.370 nan 0.000 0.432 99 P HA 0.123 nan 4.420 nan 0.000 0.231 99 P C -0.216 177.082 177.300 -0.002 0.000 1.168 99 P CA 0.548 63.647 63.100 -0.002 0.000 0.779 99 P CB 0.550 32.248 31.700 -0.002 0.000 0.844 100 A N -1.373 121.446 122.820 -0.001 0.000 1.817 100 A HA 0.611 4.923 4.320 -0.013 0.000 0.204 100 A C 0.959 178.543 177.584 -0.001 0.000 1.741 100 A CA 0.463 52.500 52.037 -0.001 0.000 1.196 100 A CB -0.395 18.605 19.000 0.000 0.000 1.211 100 A HN 0.120 nan 8.150 nan 0.000 0.450 101 A N 1.617 124.437 122.820 -0.000 0.000 2.260 101 A HA 0.676 4.989 4.320 -0.013 0.000 0.308 101 A C -2.796 174.787 177.584 -0.002 0.000 1.254 101 A CA -1.469 50.569 52.037 0.000 0.000 0.874 101 A CB -0.080 18.921 19.000 0.002 0.000 1.153 101 A HN 0.184 nan 8.150 nan 0.000 0.527 102 P HA 0.304 nan 4.420 nan 0.000 0.272 102 P C -0.722 176.572 177.300 -0.009 0.000 1.240 102 P CA 0.054 63.150 63.100 -0.008 0.000 0.791 102 P CB 0.512 32.207 31.700 -0.009 0.000 0.978 103 I N 0.793 121.353 120.570 -0.016 0.000 2.362 103 I HA 0.243 4.405 4.170 -0.013 0.000 0.289 103 I C -0.540 175.550 176.117 -0.045 0.000 0.994 103 I CA -0.943 60.344 61.300 -0.021 0.000 1.158 103 I CB 1.699 39.689 38.000 -0.017 0.000 1.315 103 I HN -0.075 nan 8.210 nan 0.000 0.451 104 V N 7.355 127.231 119.914 -0.063 0.000 2.370 104 V HA 0.316 4.428 4.120 -0.013 0.000 0.279 104 V C 0.092 176.068 176.094 -0.197 0.000 1.029 104 V CA -0.633 61.580 62.300 -0.146 0.000 0.870 104 V CB 1.616 33.341 31.823 -0.163 0.000 0.984 104 V HN 0.386 nan 8.190 nan 0.000 0.451 105 V N 5.297 125.083 119.914 -0.213 0.000 2.394 105 V HA 0.442 4.554 4.120 -0.013 0.000 0.282 105 V C -0.122 175.810 176.094 -0.270 0.000 1.031 105 V CA -0.665 61.542 62.300 -0.155 0.000 0.881 105 V CB 1.274 33.061 31.823 -0.059 0.000 0.982 105 V HN 0.782 nan 8.190 nan 0.000 0.451 106 H N 3.558 122.645 119.070 0.029 0.000 2.479 106 H HA 0.367 4.916 4.556 -0.013 0.000 0.335 106 H C 0.359 175.707 175.328 0.033 0.000 1.142 106 H CA -0.692 55.371 56.048 0.025 0.000 1.234 106 H CB 1.313 31.087 29.762 0.021 0.000 1.503 106 H HN 0.574 nan 8.280 nan 0.000 0.510 107 R N 0.745 121.330 120.500 0.141 0.000 2.504 107 R HA 0.008 4.340 4.340 -0.013 0.000 0.291 107 R C 0.700 177.049 176.300 0.082 0.000 0.974 107 R CA 1.333 57.487 56.100 0.090 0.000 1.077 107 R CB -0.305 30.032 30.300 0.061 0.000 0.926 107 R HN 1.040 nan 8.270 nan 0.000 0.407 108 G N 3.028 111.873 108.800 0.076 0.000 2.194 108 G HA2 -0.222 3.731 3.960 -0.013 0.000 0.236 108 G HA3 -0.222 3.731 3.960 -0.013 0.000 0.236 108 G C -0.441 174.565 174.900 0.177 0.000 0.987 108 G CA 0.158 45.274 45.100 0.027 0.000 0.635 108 G HN 0.676 nan 8.290 nan 0.000 0.520 109 D N 0.729 121.251 120.400 0.204 0.000 2.341 109 D HA 0.459 5.091 4.640 -0.013 0.000 0.245 109 D C 1.026 177.472 176.300 0.243 0.000 1.106 109 D CA -0.183 53.943 54.000 0.210 0.000 0.905 109 D CB 0.521 41.407 40.800 0.144 0.000 1.202 109 D HN 0.341 nan 8.370 nan 0.000 0.426 110 R N 1.598 122.198 120.500 0.166 0.000 2.401 110 R HA 0.212 4.544 4.340 -0.013 0.000 0.299 110 R C 1.094 177.384 176.300 -0.016 0.000 1.064 110 R CA 0.046 56.131 56.100 -0.026 0.000 1.000 110 R CB 0.472 30.720 30.300 -0.087 0.000 0.973 110 R HN 0.538 nan 8.270 nan 0.000 0.438 111 I N -1.465 119.080 120.570 -0.041 0.000 4.323 111 I HA 0.487 4.649 4.170 -0.013 0.000 0.328 111 I C 0.322 176.424 176.117 -0.024 0.000 1.310 111 I CA -0.185 61.107 61.300 -0.014 0.000 1.186 111 I CB 0.830 38.835 38.000 0.009 0.000 1.130 111 I HN 0.480 nan 8.210 nan 0.000 0.411 112 A N 1.477 124.266 122.820 -0.052 0.000 2.536 112 A HA 0.723 5.035 4.320 -0.013 0.000 0.293 112 A C -1.723 175.821 177.584 -0.066 0.000 1.119 112 A CA -0.629 51.387 52.037 -0.034 0.000 0.654 112 A CB 1.010 20.000 19.000 -0.018 0.000 1.291 112 A HN 0.372 nan 8.150 nan 0.000 0.439 113 Q N -0.250 119.522 119.800 -0.047 0.000 2.397 113 Q HA 0.780 5.112 4.340 -0.013 0.000 0.275 113 Q C -1.788 174.148 176.000 -0.107 0.000 1.090 113 Q CA -0.832 54.922 55.803 -0.082 0.000 0.809 113 Q CB 2.135 30.835 28.738 -0.064 0.000 1.362 113 Q HN 0.898 nan 8.270 nan 0.000 0.431 114 L N 2.518 123.671 121.223 -0.117 0.000 2.305 114 L HA 0.508 4.840 4.340 -0.013 0.000 0.284 114 L C -1.845 174.937 176.870 -0.147 0.000 1.013 114 L CA -0.532 54.233 54.840 -0.125 0.000 0.819 114 L CB 1.439 43.455 42.059 -0.072 0.000 1.227 114 L HN 0.713 nan 8.230 nan 0.000 0.417 115 L N 5.237 126.331 121.223 -0.214 0.000 2.352 115 L HA 0.707 5.039 4.340 -0.013 0.000 0.269 115 L C -0.549 176.257 176.870 -0.106 0.000 1.034 115 L CA -0.504 54.229 54.840 -0.178 0.000 0.806 115 L CB 1.972 43.863 42.059 -0.281 0.000 1.244 115 L HN 0.323 nan 8.230 nan 0.000 0.447 116 V N 1.391 121.264 119.914 -0.068 0.000 2.531 116 V HA 0.580 4.692 4.120 -0.013 0.000 0.301 116 V C -0.477 175.598 176.094 -0.031 0.000 1.034 116 V CA -0.669 61.607 62.300 -0.040 0.000 0.865 116 V CB 1.611 33.420 31.823 -0.023 0.000 0.995 116 V HN 0.759 nan 8.190 nan 0.000 0.424 117 Q N 2.675 122.460 119.800 -0.025 0.000 2.451 117 Q HA 0.597 4.929 4.340 -0.013 0.000 0.281 117 Q C -0.808 175.180 176.000 -0.020 0.000 1.099 117 Q CA -1.060 54.733 55.803 -0.017 0.000 0.806 117 Q CB 3.108 31.840 28.738 -0.010 0.000 1.419 117 Q HN 0.608 nan 8.270 nan 0.000 0.427 118 R N 0.259 120.749 120.500 -0.017 0.000 2.694 118 R HA 0.388 4.720 4.340 -0.013 0.000 0.268 118 R C -0.598 175.683 176.300 -0.032 0.000 1.061 118 R CA -0.169 55.916 56.100 -0.025 0.000 1.133 118 R CB 0.777 31.069 30.300 -0.015 0.000 1.020 118 R HN 0.305 nan 8.270 nan 0.000 0.475 119 V N 1.735 121.617 119.914 -0.053 0.000 2.876 119 V HA 0.222 4.334 4.120 -0.013 0.000 0.312 119 V C -0.989 175.067 176.094 -0.064 0.000 1.085 119 V CA -0.756 61.511 62.300 -0.056 0.000 0.945 119 V CB 2.239 34.021 31.823 -0.069 0.000 1.017 119 V HN 0.664 nan 8.190 nan 0.000 0.428 120 E N 5.660 125.832 120.200 -0.045 0.000 2.089 120 E HA 0.311 4.653 4.350 -0.013 0.000 0.284 120 E C -0.639 175.934 176.600 -0.045 0.000 1.023 120 E CA -0.223 56.156 56.400 -0.036 0.000 0.819 120 E CB 1.472 31.162 29.700 -0.018 0.000 1.076 120 E HN 0.576 nan 8.360 nan 0.000 0.396 121 L N 4.305 125.492 121.223 -0.060 0.000 2.391 121 L HA 0.084 4.416 4.340 -0.013 0.000 0.249 121 L C 0.524 177.384 176.870 -0.016 0.000 1.308 121 L CA -0.625 54.179 54.840 -0.061 0.000 1.209 121 L CB -0.478 41.516 42.059 -0.108 0.000 1.401 121 L HN 0.224 nan 8.230 nan 0.000 0.416 122 V N -1.116 118.792 119.914 -0.010 0.000 2.763 122 V HA 0.103 4.215 4.120 -0.013 0.000 0.306 122 V C 0.361 176.462 176.094 0.012 0.000 1.059 122 V CA -0.646 61.656 62.300 0.005 0.000 1.138 122 V CB 0.997 32.824 31.823 0.006 0.000 0.940 122 V HN 0.575 nan 8.190 nan 0.000 0.489 123 E N 3.650 123.861 120.200 0.018 0.000 2.152 123 E HA 0.418 4.760 4.350 -0.013 0.000 0.285 123 E C -0.733 175.879 176.600 0.020 0.000 1.043 123 E CA -0.435 55.977 56.400 0.021 0.000 0.839 123 E CB 0.874 30.588 29.700 0.023 0.000 1.069 123 E HN 0.715 nan 8.360 nan 0.000 0.399 124 L N 4.747 125.980 121.223 0.017 0.000 2.410 124 L HA 0.189 4.521 4.340 -0.013 0.000 0.273 124 L C -0.603 176.276 176.870 0.015 0.000 1.144 124 L CA 0.110 54.961 54.840 0.018 0.000 0.863 124 L CB 1.115 43.182 42.059 0.013 0.000 1.140 124 L HN 0.408 nan 8.230 nan 0.000 0.463 125 V N 3.782 123.707 119.914 0.018 0.000 2.376 125 V HA 0.266 4.378 4.120 -0.013 0.000 0.287 125 V C 0.167 176.262 176.094 0.002 0.000 1.015 125 V CA -0.897 61.411 62.300 0.012 0.000 0.834 125 V CB 1.436 33.270 31.823 0.018 0.000 1.001 125 V HN 0.734 nan 8.190 nan 0.000 0.428 126 E N 3.876 124.069 120.200 -0.011 0.000 2.360 126 E HA 0.456 4.798 4.350 -0.013 0.000 0.269 126 E C -0.615 175.960 176.600 -0.042 0.000 1.022 126 E CA -0.309 56.072 56.400 -0.032 0.000 0.887 126 E CB 1.444 31.124 29.700 -0.032 0.000 0.990 126 E HN 0.643 nan 8.360 nan 0.000 0.426 127 V N 1.513 121.380 119.914 -0.078 0.000 2.823 127 V HA 0.320 4.432 4.120 -0.013 0.000 0.312 127 V C 0.838 176.856 176.094 -0.128 0.000 1.072 127 V CA 0.031 62.279 62.300 -0.087 0.000 0.937 127 V CB 1.524 33.301 31.823 -0.077 0.000 1.013 127 V HN 0.809 nan 8.190 nan 0.000 0.430 128 S N 2.281 117.925 115.700 -0.095 0.000 2.383 128 S HA 0.062 4.524 4.470 -0.013 0.000 0.227 128 S C 0.888 175.403 174.600 -0.140 0.000 1.026 128 S CA 0.837 58.980 58.200 -0.095 0.000 0.981 128 S CB -0.553 62.613 63.200 -0.057 0.000 0.818 128 S HN 2.136 nan 8.310 nan 0.000 0.472 129 S N -1.401 114.204 115.700 -0.159 0.000 2.587 129 S HA 0.580 5.042 4.470 -0.013 0.000 0.269 129 S C -0.012 174.488 174.600 -0.166 0.000 1.154 129 S CA -0.914 57.159 58.200 -0.211 0.000 0.824 129 S CB -0.251 62.897 63.200 -0.087 0.000 1.118 129 S HN 0.070 nan 8.310 nan 0.000 0.462 130 F N 0.955 120.905 119.950 -0.001 0.000 2.146 130 F HA -0.049 4.470 4.527 -0.014 0.000 0.298 130 F C 2.366 178.166 175.800 -0.001 0.000 1.096 130 F CA 1.223 59.222 58.000 -0.001 0.000 1.275 130 F CB -0.180 38.820 39.000 -0.001 0.000 1.008 130 F HN 0.592 nan 8.300 nan 0.000 0.480 131 D N 0.626 121.125 120.400 0.166 0.000 2.103 131 D HA -0.196 4.436 4.640 -0.013 0.000 0.190 131 D C 2.010 178.345 176.300 0.059 0.000 0.997 131 D CA 1.546 55.601 54.000 0.091 0.000 0.833 131 D CB -0.375 40.460 40.800 0.059 0.000 0.961 131 D HN 0.345 nan 8.370 nan 0.000 0.447 132 E N -0.118 120.103 120.200 0.034 0.000 2.204 132 E HA -0.070 4.272 4.350 -0.013 0.000 0.195 132 E C 1.638 178.255 176.600 0.027 0.000 0.990 132 E CA 0.837 57.248 56.400 0.019 0.000 0.821 132 E CB 0.030 29.729 29.700 -0.002 0.000 0.750 132 E HN 0.191 nan 8.360 nan 0.000 0.477 133 A N 0.122 122.970 122.820 0.047 0.000 2.275 133 A HA 0.317 4.629 4.320 -0.013 0.000 0.212 133 A C 1.610 179.236 177.584 0.069 0.000 1.201 133 A CA 0.589 52.660 52.037 0.057 0.000 0.843 133 A CB -0.079 18.968 19.000 0.078 0.000 0.873 133 A HN 0.275 nan 8.150 nan 0.000 0.492 134 G N -0.821 108.021 108.800 0.070 0.000 2.176 134 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.252 134 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.252 134 G C 0.311 175.247 174.900 0.061 0.000 1.024 134 G CA 0.442 45.577 45.100 0.057 0.000 0.755 134 G HN 0.542 nan 8.290 nan 0.000 0.507 135 L N -0.047 121.238 121.223 0.102 0.000 3.017 135 L HA 0.539 4.871 4.340 -0.013 0.000 0.255 135 L C 1.773 178.640 176.870 -0.006 0.000 1.247 135 L CA -0.053 54.829 54.840 0.069 0.000 1.038 135 L CB -0.111 42.056 42.059 0.180 0.000 1.380 135 L HN 0.487 nan 8.230 nan 0.000 0.548 136 A N 0.000 122.834 122.820 0.024 0.000 2.254 136 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 136 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 136 A CB 0.000 19.008 19.000 0.012 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486