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 2i6f_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKILIVESDT ALSATLRSAL EGRGFTVDET TDGKGSVEQI RRDRPDLVVL DATA SEQUENCE AVDLSAGQNG YLICGKLKKD DDLKNVPIVI IGNPDGFAQH RKLKAHADEY DATA SEQUENCE VAKPVDADQL VERAGALIGF P 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.726 176.600 0.210 0.000 0.988 3 K CA 0.000 56.375 56.287 0.147 0.000 0.838 3 K CB 0.000 32.638 32.500 0.229 0.000 1.064 4 K N 1.919 122.397 120.400 0.130 0.000 2.206 4 K HA 0.924 5.244 4.320 0.000 0.000 0.264 4 K C -0.416 176.207 176.600 0.039 0.000 0.967 4 K CA -0.476 55.863 56.287 0.087 0.000 0.844 4 K CB 0.771 33.298 32.500 0.046 0.000 1.099 4 K HN 0.726 nan 8.250 nan 0.000 0.441 5 I N 2.002 122.578 120.570 0.010 0.000 2.509 5 I HA 0.443 4.613 4.170 0.000 0.000 0.293 5 I C -0.928 175.162 176.117 -0.046 0.000 1.020 5 I CA -1.302 59.959 61.300 -0.065 0.000 1.088 5 I CB 2.042 39.942 38.000 -0.167 0.000 1.267 5 I HN 0.615 nan 8.210 nan 0.000 0.430 6 L N 7.643 128.833 121.223 -0.055 0.000 2.313 6 L HA 0.586 4.926 4.340 0.000 0.000 0.283 6 L C -0.838 175.997 176.870 -0.058 0.000 1.013 6 L CA -0.084 54.729 54.840 -0.045 0.000 0.816 6 L CB 1.206 43.243 42.059 -0.037 0.000 1.236 6 L HN 0.384 nan 8.230 nan 0.000 0.419 7 I N 6.034 126.574 120.570 -0.050 0.000 2.312 7 I HA 0.296 4.466 4.170 0.000 0.000 0.290 7 I C -0.643 175.447 176.117 -0.044 0.000 1.008 7 I CA -0.781 60.488 61.300 -0.053 0.000 1.226 7 I CB 1.512 39.484 38.000 -0.046 0.000 1.371 7 I HN 0.252 nan 8.210 nan 0.000 0.468 8 V N 5.839 125.722 119.914 -0.051 0.000 2.304 8 V HA 0.390 4.510 4.120 0.000 0.000 0.269 8 V C -0.224 175.841 176.094 -0.048 0.000 1.036 8 V CA -0.242 62.030 62.300 -0.046 0.000 0.840 8 V CB 0.648 32.441 31.823 -0.051 0.000 1.036 8 V HN 0.723 nan 8.190 nan 0.000 0.466 9 E N 3.134 123.312 120.200 -0.038 0.000 2.343 9 E HA 0.330 4.680 4.350 0.000 0.000 0.286 9 E C 0.456 177.040 176.600 -0.026 0.000 0.915 9 E CA 0.068 56.447 56.400 -0.035 0.000 0.784 9 E CB 1.923 31.603 29.700 -0.032 0.000 1.251 9 E HN 0.424 nan 8.360 nan 0.000 0.407 10 S N 2.365 118.050 115.700 -0.025 0.000 2.501 10 S HA 0.022 4.492 4.470 0.000 0.000 0.220 10 S C 0.731 175.323 174.600 -0.015 0.000 0.997 10 S CA 0.216 58.404 58.200 -0.019 0.000 0.919 10 S CB -0.012 63.178 63.200 -0.018 0.000 0.778 10 S HN 0.481 nan 8.310 nan 0.000 0.523 11 D N 3.342 123.733 120.400 -0.015 0.000 2.416 11 D HA 0.133 4.773 4.640 0.000 0.000 0.240 11 D C 1.312 177.606 176.300 -0.010 0.000 1.250 11 D CA 0.346 54.339 54.000 -0.011 0.000 0.967 11 D CB 0.808 41.602 40.800 -0.010 0.000 1.059 11 D HN 0.408 nan 8.370 nan 0.000 0.512 12 T N 0.603 115.152 114.554 -0.008 0.000 2.951 12 T HA -0.010 4.340 4.350 0.000 0.000 0.268 12 T C 1.867 176.564 174.700 -0.004 0.000 1.073 12 T CA 0.657 62.753 62.100 -0.007 0.000 1.134 12 T CB 0.016 68.881 68.868 -0.006 0.000 0.884 12 T HN 0.248 nan 8.240 nan 0.000 0.479 13 A N 1.867 124.686 122.820 -0.003 0.000 1.858 13 A HA 0.115 4.435 4.320 0.000 0.000 0.216 13 A C 2.287 179.871 177.584 -0.000 0.000 1.190 13 A CA 1.543 53.579 52.037 -0.001 0.000 0.617 13 A CB -0.972 18.028 19.000 -0.000 0.000 0.827 13 A HN 0.448 nan 8.150 nan 0.000 0.443 14 L N -0.191 121.031 121.223 -0.002 0.000 2.017 14 L HA -0.103 4.237 4.340 0.000 0.000 0.208 14 L C 2.557 179.425 176.870 -0.004 0.000 1.073 14 L CA 2.604 57.443 54.840 -0.001 0.000 0.745 14 L CB -0.929 41.128 42.059 -0.003 0.000 0.894 14 L HN 0.342 nan 8.230 nan 0.000 0.432 15 S N -0.769 114.926 115.700 -0.008 0.000 2.365 15 S HA -0.261 4.209 4.470 0.000 0.000 0.225 15 S C 2.131 176.727 174.600 -0.006 0.000 1.039 15 S CA 1.540 59.733 58.200 -0.011 0.000 1.033 15 S CB -0.556 62.636 63.200 -0.013 0.000 0.887 15 S HN 0.698 nan 8.310 nan 0.000 0.447 16 A N 0.134 122.953 122.820 -0.002 0.000 1.933 16 A HA -0.052 4.268 4.320 0.000 0.000 0.218 16 A C 2.354 179.942 177.584 0.007 0.000 1.175 16 A CA 2.180 54.219 52.037 0.003 0.000 0.628 16 A CB -1.410 17.592 19.000 0.004 0.000 0.814 16 A HN 0.592 nan 8.150 nan 0.000 0.444 17 T N 0.626 115.184 114.554 0.006 0.000 2.708 17 T HA -0.088 4.262 4.350 0.000 0.000 0.266 17 T C 1.817 176.524 174.700 0.012 0.000 1.037 17 T CA 1.508 63.614 62.100 0.010 0.000 1.146 17 T CB -0.392 68.481 68.868 0.009 0.000 0.865 17 T HN 0.379 nan 8.240 nan 0.000 0.435 18 L N 0.516 121.742 121.223 0.005 0.000 2.056 18 L HA -0.053 4.287 4.340 0.000 0.000 0.207 18 L C 2.846 179.718 176.870 0.004 0.000 1.078 18 L CA 1.354 56.194 54.840 0.000 0.000 0.749 18 L CB -0.538 41.511 42.059 -0.016 0.000 0.901 18 L HN 0.174 nan 8.230 nan 0.000 0.433 19 R N 0.633 121.135 120.500 0.005 0.000 2.083 19 R HA -0.186 4.154 4.340 0.000 0.000 0.237 19 R C 2.598 178.920 176.300 0.037 0.000 1.137 19 R CA 1.973 58.082 56.100 0.015 0.000 0.951 19 R CB -0.227 30.080 30.300 0.011 0.000 0.851 19 R HN 0.459 nan 8.270 nan 0.000 0.434 20 S N 0.245 115.965 115.700 0.032 0.000 2.368 20 S HA -0.104 4.366 4.470 0.000 0.000 0.225 20 S C 2.224 176.856 174.600 0.054 0.000 1.030 20 S CA 0.943 59.166 58.200 0.039 0.000 0.999 20 S CB -0.469 62.748 63.200 0.028 0.000 0.844 20 S HN 0.487 nan 8.310 nan 0.000 0.459 21 A N 2.031 124.883 122.820 0.054 0.000 1.902 21 A HA 0.135 4.455 4.320 0.000 0.000 0.217 21 A C 2.350 180.007 177.584 0.122 0.000 1.181 21 A CA 1.448 53.528 52.037 0.072 0.000 0.623 21 A CB -0.871 18.164 19.000 0.059 0.000 0.818 21 A HN 0.527 nan 8.150 nan 0.000 0.443 22 L N -0.844 120.452 121.223 0.121 0.000 2.056 22 L HA -0.180 4.160 4.340 0.000 0.000 0.207 22 L C 2.589 179.635 176.870 0.295 0.000 1.078 22 L CA 1.576 56.546 54.840 0.218 0.000 0.749 22 L CB -0.560 41.533 42.059 0.057 0.000 0.901 22 L HN 0.445 nan 8.230 nan 0.000 0.433 23 E N 0.001 120.303 120.200 0.170 0.000 2.153 23 E HA -0.177 4.173 4.350 0.000 0.000 0.194 23 E C 2.188 178.849 176.600 0.102 0.000 0.988 23 E CA 0.961 57.439 56.400 0.131 0.000 0.811 23 E CB -0.281 29.468 29.700 0.081 0.000 0.746 23 E HN 0.566 nan 8.360 nan 0.000 0.466 24 G N 0.751 109.608 108.800 0.095 0.000 2.470 24 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 24 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 24 G C 1.678 176.616 174.900 0.063 0.000 1.121 24 G CA 0.268 45.407 45.100 0.065 0.000 0.766 24 G HN 0.009 nan 8.290 nan 0.000 0.553 25 R N -0.363 120.210 120.500 0.121 0.000 2.359 25 R HA 0.312 4.652 4.340 0.000 0.000 0.231 25 R C 1.578 177.861 176.300 -0.030 0.000 0.913 25 R CA 0.517 56.675 56.100 0.096 0.000 1.075 25 R CB -0.100 30.374 30.300 0.291 0.000 1.087 25 R HN 0.326 nan 8.270 nan 0.000 0.515 26 G N -1.014 107.777 108.800 -0.015 0.000 2.176 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 26 G C -0.045 174.783 174.900 -0.121 0.000 0.986 26 G CA -0.145 44.900 45.100 -0.092 0.000 0.643 26 G HN 0.200 nan 8.290 nan 0.000 0.522 27 F N 1.850 121.834 119.950 0.056 0.000 2.459 27 F HA 0.503 5.030 4.527 0.000 0.000 0.346 27 F C 1.296 177.109 175.800 0.021 0.000 1.128 27 F CA 0.504 58.526 58.000 0.035 0.000 1.268 27 F CB 0.994 40.012 39.000 0.030 0.000 1.161 27 F HN -0.078 nan 8.300 nan 0.000 0.583 28 T N 3.291 117.977 114.554 0.220 0.000 2.728 28 T HA 0.527 4.877 4.350 0.000 0.000 0.296 28 T C -0.463 174.301 174.700 0.107 0.000 0.940 28 T CA -0.482 61.691 62.100 0.122 0.000 1.013 28 T CB 0.540 69.456 68.868 0.080 0.000 0.912 28 T HN 0.261 nan 8.240 nan 0.000 0.484 29 V N 3.419 123.378 119.914 0.074 0.000 2.656 29 V HA 0.600 4.720 4.120 0.000 0.000 0.307 29 V C -0.485 175.621 176.094 0.021 0.000 1.051 29 V CA -0.893 61.431 62.300 0.040 0.000 0.893 29 V CB 2.247 34.092 31.823 0.037 0.000 0.999 29 V HN 0.764 nan 8.190 nan 0.000 0.426 30 D N 2.073 122.476 120.400 0.005 0.000 2.490 30 D HA 0.616 5.256 4.640 0.000 0.000 0.232 30 D C -0.810 175.484 176.300 -0.011 0.000 1.053 30 D CA -0.440 53.559 54.000 -0.000 0.000 0.914 30 D CB 2.461 43.260 40.800 -0.000 0.000 1.431 30 D HN 0.672 nan 8.370 nan 0.000 0.483 31 E N 0.044 120.238 120.200 -0.010 0.000 2.299 31 E HA 0.658 5.008 4.350 0.000 0.000 0.265 31 E C -1.025 175.567 176.600 -0.014 0.000 0.911 31 E CA -1.060 55.331 56.400 -0.015 0.000 0.789 31 E CB 2.437 32.129 29.700 -0.012 0.000 1.246 31 E HN 0.198 nan 8.360 nan 0.000 0.427 32 T N -0.500 114.043 114.554 -0.018 0.000 2.982 32 T HA 0.201 4.551 4.350 0.000 0.000 0.321 32 T C 0.197 174.886 174.700 -0.019 0.000 1.229 32 T CA -0.421 61.669 62.100 -0.016 0.000 1.044 32 T CB 1.341 70.199 68.868 -0.017 0.000 1.184 32 T HN 0.588 nan 8.240 nan 0.000 0.477 33 T N 0.058 114.602 114.554 -0.015 0.000 3.107 33 T HA 0.199 4.549 4.350 0.000 0.000 0.249 33 T C 0.437 175.128 174.700 -0.016 0.000 1.096 33 T CA 0.060 62.150 62.100 -0.016 0.000 1.012 33 T CB -0.036 68.824 68.868 -0.013 0.000 0.977 33 T HN 0.466 nan 8.240 nan 0.000 0.527 34 D N 1.534 121.925 120.400 -0.015 0.000 2.494 34 D HA 0.392 5.032 4.640 0.000 0.000 0.217 34 D C 1.457 177.747 176.300 -0.016 0.000 1.153 34 D CA -0.347 53.645 54.000 -0.013 0.000 0.954 34 D CB 0.488 41.282 40.800 -0.010 0.000 1.034 34 D HN 0.249 nan 8.370 nan 0.000 0.518 35 G N 3.285 112.075 108.800 -0.018 0.000 2.408 35 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 35 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 35 G C 1.418 176.309 174.900 -0.014 0.000 1.150 35 G CA 0.450 45.538 45.100 -0.020 0.000 0.776 35 G HN 0.468 nan 8.290 nan 0.000 0.542 36 K N 0.203 120.597 120.400 -0.010 0.000 2.103 36 K HA -0.033 4.287 4.320 0.000 0.000 0.207 36 K C 2.267 178.864 176.600 -0.006 0.000 1.048 36 K CA 1.306 57.590 56.287 -0.006 0.000 0.930 36 K CB -0.372 32.125 32.500 -0.004 0.000 0.716 36 K HN 0.258 nan 8.250 nan 0.000 0.444 37 G N -0.243 108.553 108.800 -0.008 0.000 3.189 37 G HA2 -0.065 3.895 3.960 0.000 0.000 0.225 37 G HA3 -0.065 3.895 3.960 0.000 0.000 0.225 37 G C 1.183 176.077 174.900 -0.010 0.000 1.159 37 G CA 0.353 45.448 45.100 -0.007 0.000 0.763 37 G HN 0.405 nan 8.290 nan 0.000 0.549 38 S N 0.170 115.862 115.700 -0.013 0.000 2.368 38 S HA -0.110 4.360 4.470 0.000 0.000 0.224 38 S C 2.226 176.817 174.600 -0.016 0.000 1.029 38 S CA 1.234 59.424 58.200 -0.017 0.000 0.988 38 S CB -0.396 62.790 63.200 -0.023 0.000 0.838 38 S HN 0.040 nan 8.310 nan 0.000 0.462 39 V N 2.439 122.346 119.914 -0.012 0.000 2.343 39 V HA -0.111 4.009 4.120 0.000 0.000 0.247 39 V C 2.947 179.035 176.094 -0.010 0.000 1.051 39 V CA 1.993 64.287 62.300 -0.011 0.000 1.036 39 V CB -0.731 31.089 31.823 -0.006 0.000 0.654 39 V HN 0.452 nan 8.190 nan 0.000 0.451 40 E N -0.236 119.960 120.200 -0.008 0.000 2.152 40 E HA -0.230 4.120 4.350 0.000 0.000 0.192 40 E C 2.154 178.749 176.600 -0.008 0.000 0.983 40 E CA 1.096 57.492 56.400 -0.007 0.000 0.818 40 E CB -0.223 29.473 29.700 -0.005 0.000 0.758 40 E HN 0.718 nan 8.360 nan 0.000 0.467 41 Q N 0.393 120.187 119.800 -0.009 0.000 2.119 41 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 41 Q C 2.240 178.233 176.000 -0.011 0.000 0.972 41 Q CA 0.889 56.686 55.803 -0.010 0.000 0.847 41 Q CB -0.034 28.697 28.738 -0.011 0.000 0.903 41 Q HN 0.235 nan 8.270 nan 0.000 0.433 42 I N 0.156 120.717 120.570 -0.014 0.000 2.226 42 I HA -0.286 3.884 4.170 0.000 0.000 0.245 42 I C 2.688 178.798 176.117 -0.013 0.000 1.100 42 I CA 1.096 62.386 61.300 -0.016 0.000 1.374 42 I CB -0.291 37.697 38.000 -0.020 0.000 1.057 42 I HN 0.200 nan 8.210 nan 0.000 0.413 43 R N 0.920 121.413 120.500 -0.011 0.000 2.081 43 R HA -0.141 4.199 4.340 0.000 0.000 0.235 43 R C 2.495 178.791 176.300 -0.007 0.000 1.131 43 R CA 1.363 57.458 56.100 -0.009 0.000 0.960 43 R CB -0.036 30.260 30.300 -0.007 0.000 0.856 43 R HN 0.296 nan 8.270 nan 0.000 0.436 44 R N -0.046 120.450 120.500 -0.006 0.000 2.062 44 R HA -0.085 4.255 4.340 0.000 0.000 0.231 44 R C 1.503 177.801 176.300 -0.004 0.000 1.136 44 R CA 1.631 57.729 56.100 -0.005 0.000 0.948 44 R CB -0.158 30.139 30.300 -0.004 0.000 0.845 44 R HN 0.287 nan 8.270 nan 0.000 0.430 45 D N -0.147 120.250 120.400 -0.005 0.000 2.346 45 D HA 0.012 4.652 4.640 0.000 0.000 0.206 45 D C -0.036 176.262 176.300 -0.003 0.000 1.001 45 D CA 0.163 54.161 54.000 -0.003 0.000 0.871 45 D CB 0.211 41.009 40.800 -0.004 0.000 0.943 45 D HN -0.061 nan 8.370 nan 0.000 0.518 46 R N 1.109 121.605 120.500 -0.006 0.000 3.059 46 R HA -0.117 4.223 4.340 0.000 0.000 0.251 46 R C -2.364 173.932 176.300 -0.006 0.000 0.886 46 R CA 0.150 56.246 56.100 -0.007 0.000 0.634 46 R CB -2.542 27.755 30.300 -0.004 0.000 1.282 46 R HN 0.291 nan 8.270 nan 0.000 0.487 47 P HA 0.098 nan 4.420 nan 0.000 0.272 47 P C 0.352 177.645 177.300 -0.013 0.000 1.230 47 P CA -0.251 62.843 63.100 -0.011 0.000 0.788 47 P CB 0.707 32.393 31.700 -0.023 0.000 0.949 48 D N 0.058 120.455 120.400 -0.005 0.000 2.317 48 D HA 0.086 4.726 4.640 0.000 0.000 0.211 48 D C 0.600 176.880 176.300 -0.033 0.000 0.966 48 D CA 0.937 54.933 54.000 -0.006 0.000 0.876 48 D CB 0.421 41.235 40.800 0.023 0.000 0.927 48 D HN 0.233 nan 8.370 nan 0.000 0.519 49 L N -0.062 121.127 121.223 -0.056 0.000 2.556 49 L HA 0.296 4.636 4.340 0.000 0.000 0.257 49 L C -1.896 174.917 176.870 -0.096 0.000 0.955 49 L CA -0.606 54.180 54.840 -0.089 0.000 0.850 49 L CB 2.424 44.402 42.059 -0.136 0.000 1.398 49 L HN -0.391 nan 8.230 nan 0.000 0.412 50 V N 4.113 123.969 119.914 -0.097 0.000 2.495 50 V HA 0.501 4.621 4.120 0.000 0.000 0.298 50 V C -0.466 175.560 176.094 -0.114 0.000 1.031 50 V CA -0.649 61.595 62.300 -0.094 0.000 0.871 50 V CB 1.892 33.670 31.823 -0.076 0.000 0.988 50 V HN 0.466 nan 8.190 nan 0.000 0.432 51 V N 6.166 126.014 119.914 -0.110 0.000 2.370 51 V HA 0.461 4.581 4.120 0.000 0.000 0.279 51 V C -0.420 175.615 176.094 -0.097 0.000 1.029 51 V CA -0.434 61.799 62.300 -0.112 0.000 0.870 51 V CB 1.387 33.146 31.823 -0.106 0.000 0.984 51 V HN 0.613 nan 8.190 nan 0.000 0.451 52 L N 5.711 126.867 121.223 -0.111 0.000 2.372 52 L HA 0.842 5.182 4.340 0.000 0.000 0.273 52 L C 0.283 177.081 176.870 -0.120 0.000 0.989 52 L CA -0.298 54.476 54.840 -0.111 0.000 0.841 52 L CB 1.264 43.249 42.059 -0.122 0.000 1.225 52 L HN 0.700 nan 8.230 nan 0.000 0.414 53 A N 4.124 126.885 122.820 -0.099 0.000 2.386 53 A HA 0.488 4.808 4.320 0.000 0.000 0.248 53 A C 0.957 178.448 177.584 -0.155 0.000 1.082 53 A CA -0.073 51.907 52.037 -0.095 0.000 0.789 53 A CB 0.663 19.625 19.000 -0.063 0.000 1.025 53 A HN 0.706 nan 8.150 nan 0.000 0.490 54 V N 1.092 120.900 119.914 -0.177 0.000 2.273 54 V HA -0.055 4.065 4.120 0.000 0.000 0.242 54 V C 0.421 176.415 176.094 -0.167 0.000 1.035 54 V CA 1.528 63.648 62.300 -0.301 0.000 1.013 54 V CB -0.642 30.989 31.823 -0.320 0.000 0.652 54 V HN 0.774 nan 8.190 nan 0.000 0.452 55 D N 1.452 121.798 120.400 -0.091 0.000 2.393 55 D HA 0.436 5.076 4.640 0.000 0.000 0.232 55 D C -0.398 175.875 176.300 -0.044 0.000 1.192 55 D CA 0.364 54.334 54.000 -0.050 0.000 0.882 55 D CB 0.541 41.324 40.800 -0.028 0.000 1.038 55 D HN 0.203 nan 8.370 nan 0.000 0.499 56 L N 0.876 122.074 121.223 -0.042 0.000 2.332 56 L HA 0.388 4.728 4.340 0.000 0.000 0.269 56 L C 1.036 177.893 176.870 -0.021 0.000 1.016 56 L CA -0.939 53.880 54.840 -0.034 0.000 0.809 56 L CB 1.418 43.454 42.059 -0.039 0.000 1.280 56 L HN 0.224 nan 8.230 nan 0.000 0.447 57 S N 0.662 116.352 115.700 -0.017 0.000 2.600 57 S HA 0.475 4.945 4.470 0.000 0.000 0.265 57 S C 0.768 175.363 174.600 -0.009 0.000 1.325 57 S CA -0.129 58.064 58.200 -0.011 0.000 1.002 57 S CB 1.201 64.395 63.200 -0.010 0.000 0.921 57 S HN 1.275 nan 8.310 nan 0.000 0.554 58 A N 0.019 122.835 122.820 -0.006 0.000 2.872 58 A HA 0.127 4.447 4.320 0.000 0.000 0.273 58 A C 1.591 179.174 177.584 -0.001 0.000 1.442 58 A CA 0.995 53.030 52.037 -0.003 0.000 0.801 58 A CB -2.313 16.685 19.000 -0.004 0.000 1.031 58 A HN 2.900 nan 8.150 nan 0.000 0.582 59 G N -2.571 106.229 108.800 -0.001 0.000 2.153 59 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 59 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 59 G C 0.001 174.903 174.900 0.004 0.000 0.994 59 G CA 0.904 46.006 45.100 0.003 0.000 0.698 59 G HN 1.274 nan 8.290 nan 0.000 0.521 60 Q N -0.289 119.509 119.800 -0.003 0.000 2.306 60 Q HA 0.539 4.879 4.340 0.000 0.000 0.241 60 Q C 0.005 175.997 176.000 -0.013 0.000 0.948 60 Q CA -0.249 55.550 55.803 -0.006 0.000 0.886 60 Q CB 1.496 30.227 28.738 -0.013 0.000 1.227 60 Q HN 0.461 nan 8.270 nan 0.000 0.457 61 N N -1.465 117.227 118.700 -0.014 0.000 2.336 61 N HA 0.329 5.069 4.740 0.000 0.000 0.290 61 N C 0.552 176.022 175.510 -0.066 0.000 1.058 61 N CA -0.104 52.929 53.050 -0.029 0.000 0.865 61 N CB 1.347 39.850 38.487 0.028 0.000 1.581 61 N HN 0.518 nan 8.380 nan 0.000 0.480 62 G N 1.048 109.742 108.800 -0.176 0.000 2.422 62 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 62 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 62 G C 0.536 175.313 174.900 -0.206 0.000 1.146 62 G CA 1.017 45.978 45.100 -0.232 0.000 0.769 62 G HN 0.623 nan 8.290 nan 0.000 0.547 63 Y N 0.626 120.873 120.300 -0.087 0.000 2.181 63 Y HA 0.051 4.601 4.550 0.000 0.000 0.288 63 Y C 2.767 178.689 175.900 0.036 0.000 1.146 63 Y CA 0.496 58.516 58.100 -0.133 0.000 1.164 63 Y CB -0.619 37.738 38.460 -0.173 0.000 0.982 63 Y HN 0.077 nan 8.280 nan 0.000 0.515 64 L N -0.729 120.595 121.223 0.168 0.000 2.046 64 L HA -0.219 4.121 4.340 0.000 0.000 0.208 64 L C 2.232 179.150 176.870 0.079 0.000 1.077 64 L CA 1.357 56.268 54.840 0.118 0.000 0.747 64 L CB -0.645 41.461 42.059 0.079 0.000 0.896 64 L HN 0.206 nan 8.230 nan 0.000 0.432 65 I N -0.959 119.637 120.570 0.042 0.000 2.226 65 I HA -0.356 3.814 4.170 0.000 0.000 0.245 65 I C 2.830 178.966 176.117 0.032 0.000 1.100 65 I CA 1.071 62.382 61.300 0.019 0.000 1.374 65 I CB -0.373 37.618 38.000 -0.014 0.000 1.057 65 I HN 0.424 nan 8.210 nan 0.000 0.413 66 C N 1.213 120.547 119.300 0.056 0.000 2.429 66 C HA -0.117 4.343 4.460 0.000 0.000 0.277 66 C C 3.012 178.066 174.990 0.106 0.000 1.262 66 C CA 1.258 60.331 59.018 0.090 0.000 1.733 66 C CB -1.630 26.218 27.740 0.181 0.000 2.010 66 C HN 0.654 nan 8.230 nan 0.000 0.483 67 G N 0.231 109.119 108.800 0.146 0.000 2.446 67 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 67 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 67 G C 1.730 176.658 174.900 0.047 0.000 1.168 67 G CA 1.046 46.207 45.100 0.102 0.000 0.771 67 G HN 0.673 nan 8.290 nan 0.000 0.551 68 K N -0.073 120.352 120.400 0.042 0.000 2.063 68 K HA 0.041 4.361 4.320 0.000 0.000 0.208 68 K C 2.507 179.112 176.600 0.008 0.000 1.048 68 K CA 0.900 57.199 56.287 0.021 0.000 0.928 68 K CB -0.311 32.200 32.500 0.018 0.000 0.713 68 K HN 0.266 nan 8.250 nan 0.000 0.442 69 L N 0.921 122.148 121.223 0.007 0.000 2.056 69 L HA -0.175 4.165 4.340 0.000 0.000 0.207 69 L C 2.108 178.969 176.870 -0.016 0.000 1.078 69 L CA 1.081 55.918 54.840 -0.006 0.000 0.749 69 L CB -0.268 41.785 42.059 -0.011 0.000 0.901 69 L HN 0.061 nan 8.230 nan 0.000 0.433 70 K N 0.315 120.704 120.400 -0.018 0.000 2.366 70 K HA -0.048 4.272 4.320 0.000 0.000 0.198 70 K C 1.778 178.356 176.600 -0.037 0.000 1.044 70 K CA 0.794 57.056 56.287 -0.042 0.000 0.973 70 K CB 0.009 32.466 32.500 -0.073 0.000 0.767 70 K HN 0.360 nan 8.250 nan 0.000 0.475 71 K N 0.699 121.087 120.400 -0.020 0.000 2.365 71 K HA -0.009 4.311 4.320 0.000 0.000 0.197 71 K C 0.474 177.066 176.600 -0.014 0.000 1.042 71 K CA 0.118 56.395 56.287 -0.016 0.000 0.987 71 K CB 0.285 32.782 32.500 -0.006 0.000 0.779 71 K HN 0.075 nan 8.250 nan 0.000 0.484 72 D N 1.656 122.048 120.400 -0.014 0.000 2.316 72 D HA -0.020 4.620 4.640 0.000 0.000 0.245 72 D C 0.145 176.436 176.300 -0.015 0.000 1.171 72 D CA 0.007 53.999 54.000 -0.012 0.000 0.856 72 D CB 1.148 41.941 40.800 -0.010 0.000 1.090 72 D HN -0.026 nan 8.370 nan 0.000 0.476 73 D N 2.582 122.974 120.400 -0.013 0.000 2.182 73 D HA -0.155 4.485 4.640 0.000 0.000 0.201 73 D C 0.866 177.158 176.300 -0.013 0.000 0.986 73 D CA 1.044 55.036 54.000 -0.013 0.000 0.847 73 D CB 0.405 41.199 40.800 -0.010 0.000 0.942 73 D HN 0.534 nan 8.370 nan 0.000 0.467 74 D N -0.578 119.815 120.400 -0.011 0.000 2.305 74 D HA 0.040 4.680 4.640 0.000 0.000 0.206 74 D C 1.892 178.185 176.300 -0.013 0.000 0.974 74 D CA 0.258 54.251 54.000 -0.011 0.000 0.871 74 D CB 0.404 41.199 40.800 -0.009 0.000 0.947 74 D HN 0.281 nan 8.370 nan 0.000 0.516 75 L N 0.480 121.694 121.223 -0.015 0.000 2.731 75 L HA 0.153 4.493 4.340 0.000 0.000 0.240 75 L C 2.018 178.874 176.870 -0.023 0.000 1.120 75 L CA -0.029 54.800 54.840 -0.018 0.000 0.913 75 L CB 0.194 42.243 42.059 -0.016 0.000 1.213 75 L HN -0.051 nan 8.230 nan 0.000 0.515 76 K N -0.547 119.838 120.400 -0.025 0.000 2.360 76 K HA -0.079 4.241 4.320 0.000 0.000 0.201 76 K C 0.933 177.511 176.600 -0.037 0.000 1.046 76 K CA 1.154 57.421 56.287 -0.034 0.000 0.945 76 K CB -0.105 32.373 32.500 -0.036 0.000 0.750 76 K HN 0.205 nan 8.250 nan 0.000 0.464 77 N N 1.062 119.744 118.700 -0.029 0.000 2.236 77 N HA 0.063 4.803 4.740 0.000 0.000 0.196 77 N C -0.665 174.828 175.510 -0.027 0.000 1.114 77 N CA -0.010 53.024 53.050 -0.026 0.000 0.859 77 N CB 0.755 39.230 38.487 -0.019 0.000 0.982 77 N HN -0.042 nan 8.380 nan 0.000 0.493 78 V N 3.636 123.532 119.914 -0.030 0.000 2.446 78 V HA 0.123 4.243 4.120 0.000 0.000 0.276 78 V C -2.008 174.059 176.094 -0.045 0.000 1.030 78 V CA -1.238 61.042 62.300 -0.034 0.000 1.033 78 V CB 0.515 32.318 31.823 -0.034 0.000 0.993 78 V HN -0.031 nan 8.190 nan 0.000 0.477 79 P HA 0.112 nan 4.420 nan 0.000 0.263 79 P C -0.651 176.599 177.300 -0.084 0.000 1.195 79 P CA 0.277 63.339 63.100 -0.064 0.000 0.762 79 P CB 0.188 31.847 31.700 -0.068 0.000 0.799 80 I N 4.345 124.857 120.570 -0.096 0.000 2.389 80 I HA 0.223 4.393 4.170 0.000 0.000 0.288 80 I C -0.123 175.884 176.117 -0.185 0.000 0.999 80 I CA -0.809 60.417 61.300 -0.124 0.000 1.129 80 I CB 1.641 39.578 38.000 -0.105 0.000 1.288 80 I HN 0.003 nan 8.210 nan 0.000 0.444 81 V N 7.323 127.122 119.914 -0.192 0.000 2.311 81 V HA 0.411 4.531 4.120 0.000 0.000 0.275 81 V C 0.456 176.401 176.094 -0.249 0.000 1.022 81 V CA -0.533 61.625 62.300 -0.236 0.000 0.830 81 V CB 1.576 33.293 31.823 -0.176 0.000 1.012 81 V HN 0.463 nan 8.190 nan 0.000 0.452 82 I N 6.409 126.752 120.570 -0.380 0.000 2.474 82 I HA 0.418 4.588 4.170 0.000 0.000 0.287 82 I C 0.050 176.071 176.117 -0.159 0.000 1.048 82 I CA -0.096 61.026 61.300 -0.296 0.000 1.383 82 I CB 1.066 38.847 38.000 -0.365 0.000 1.412 82 I HN 0.610 nan 8.210 nan 0.000 0.531 83 I N 2.909 123.455 120.570 -0.041 0.000 2.608 83 I HA 1.014 5.184 4.170 0.000 0.000 0.295 83 I C -0.090 176.113 176.117 0.142 0.000 1.049 83 I CA -0.332 61.019 61.300 0.085 0.000 1.063 83 I CB 2.043 40.058 38.000 0.026 0.000 1.248 83 I HN 0.683 nan 8.210 nan 0.000 0.424 84 G N 3.585 112.536 108.800 0.252 0.000 2.343 84 G HA2 -0.007 3.953 3.960 0.000 0.000 0.289 84 G HA3 -0.007 3.953 3.960 0.000 0.000 0.289 84 G C -1.643 173.280 174.900 0.039 0.000 1.295 84 G CA -0.969 44.208 45.100 0.129 0.000 0.869 84 G HN 0.864 nan 8.290 nan 0.000 0.522 85 N N 1.563 120.224 118.700 -0.064 0.000 2.359 85 N HA 0.110 4.850 4.740 0.000 0.000 0.261 85 N C -0.946 174.259 175.510 -0.507 0.000 1.267 85 N CA -0.499 52.445 53.050 -0.177 0.000 0.864 85 N CB 1.509 39.933 38.487 -0.104 0.000 1.063 85 N HN 0.199 nan 8.380 nan 0.000 0.474 86 P HA 0.010 nan 4.420 nan 0.000 0.237 86 P C 0.146 177.003 177.300 -0.739 0.000 1.178 86 P CA 0.458 62.806 63.100 -1.253 0.000 0.766 86 P CB 0.451 31.831 31.700 -0.534 0.000 0.876 87 D N 0.662 120.833 120.400 -0.381 0.000 2.182 87 D HA -0.094 4.546 4.640 0.000 0.000 0.201 87 D C 2.177 178.398 176.300 -0.131 0.000 0.986 87 D CA 1.607 55.493 54.000 -0.190 0.000 0.847 87 D CB -0.925 39.807 40.800 -0.112 0.000 0.942 87 D HN 0.241 nan 8.370 nan 0.000 0.467 88 G N -1.024 107.713 108.800 -0.104 0.000 2.939 88 G HA2 -0.078 3.882 3.960 0.000 0.000 0.210 88 G HA3 -0.078 3.882 3.960 0.000 0.000 0.210 88 G C 0.991 175.944 174.900 0.088 0.000 1.160 88 G CA -0.244 44.855 45.100 -0.002 0.000 0.770 88 G HN 0.080 nan 8.290 nan 0.000 0.543 89 F N 2.237 122.175 119.950 -0.019 0.000 2.134 89 F HA 0.008 4.535 4.527 0.000 0.000 0.299 89 F C 2.917 178.568 175.800 -0.248 0.000 1.097 89 F CA 0.235 58.133 58.000 -0.170 0.000 1.264 89 F CB -1.143 37.722 39.000 -0.226 0.000 1.001 89 F HN 0.256 nan 8.300 nan 0.000 0.479 90 A N -0.120 122.718 122.820 0.032 0.000 1.892 90 A HA -0.274 4.046 4.320 0.000 0.000 0.218 90 A C 2.197 179.751 177.584 -0.049 0.000 1.188 90 A CA 2.004 54.021 52.037 -0.034 0.000 0.631 90 A CB -0.988 17.995 19.000 -0.027 0.000 0.822 90 A HN 0.473 nan 8.150 nan 0.000 0.447 91 Q N -1.809 117.967 119.800 -0.041 0.000 2.084 91 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 91 Q C 2.210 178.190 176.000 -0.033 0.000 0.978 91 Q CA 1.446 57.222 55.803 -0.046 0.000 0.844 91 Q CB -0.320 28.380 28.738 -0.062 0.000 0.898 91 Q HN 0.882 nan 8.270 nan 0.000 0.426 92 H N 0.774 119.753 119.070 -0.151 0.000 2.389 92 H HA -0.006 4.550 4.556 0.000 0.000 0.299 92 H C 1.920 177.269 175.328 0.035 0.000 1.081 92 H CA 1.066 57.061 56.048 -0.087 0.000 1.345 92 H CB 0.368 30.082 29.762 -0.081 0.000 1.393 92 H HN 0.122 nan 8.280 nan 0.000 0.520 93 R N 0.554 121.018 120.500 -0.060 0.000 2.127 93 R HA -0.099 4.241 4.340 0.000 0.000 0.238 93 R C 2.304 178.549 176.300 -0.091 0.000 1.134 93 R CA 1.250 57.282 56.100 -0.113 0.000 0.975 93 R CB 0.064 30.227 30.300 -0.228 0.000 0.865 93 R HN 0.328 nan 8.270 nan 0.000 0.447 94 K N 0.276 120.636 120.400 -0.066 0.000 2.288 94 K HA 0.024 4.344 4.320 0.000 0.000 0.201 94 K C 0.470 177.064 176.600 -0.010 0.000 1.048 94 K CA 0.424 56.688 56.287 -0.039 0.000 0.956 94 K CB 0.061 32.538 32.500 -0.038 0.000 0.746 94 K HN 0.111 nan 8.250 nan 0.000 0.461 95 L N 0.887 122.087 121.223 -0.038 0.000 2.417 95 L HA 0.073 4.413 4.340 0.000 0.000 0.268 95 L C 1.878 178.744 176.870 -0.008 0.000 1.158 95 L CA -0.215 54.592 54.840 -0.054 0.000 0.819 95 L CB 0.664 42.639 42.059 -0.140 0.000 1.112 95 L HN 0.058 nan 8.230 nan 0.000 0.458 96 K N 2.240 122.622 120.400 -0.030 0.000 2.103 96 K HA -0.055 4.265 4.320 0.000 0.000 0.207 96 K C 1.417 177.896 176.600 -0.202 0.000 1.048 96 K CA 1.662 57.913 56.287 -0.060 0.000 0.930 96 K CB -0.862 31.610 32.500 -0.048 0.000 0.716 96 K HN 0.817 nan 8.250 nan 0.000 0.444 97 A N 2.444 125.157 122.820 -0.178 0.000 2.579 97 A HA 0.391 4.711 4.320 0.000 0.000 0.273 97 A C 0.426 177.861 177.584 -0.248 0.000 1.363 97 A CA -0.022 51.901 52.037 -0.191 0.000 0.953 97 A CB -1.287 17.678 19.000 -0.059 0.000 1.034 97 A HN 0.850 nan 8.150 nan 0.000 0.536 98 H N -1.858 117.097 119.070 -0.191 0.000 2.852 98 H HA 0.577 5.133 4.556 0.000 0.000 0.362 98 H C 0.566 175.928 175.328 0.057 0.000 1.122 98 H CA -0.361 55.590 56.048 -0.162 0.000 1.419 98 H CB 0.399 30.145 29.762 -0.027 0.000 1.401 98 H HN 0.256 nan 8.280 nan 0.000 0.609 99 A N 1.723 124.757 122.820 0.357 0.000 2.292 99 A HA 0.081 4.401 4.320 0.000 0.000 0.265 99 A C 0.885 178.519 177.584 0.083 0.000 1.133 99 A CA 0.053 52.100 52.037 0.017 0.000 0.807 99 A CB 0.103 18.843 19.000 -0.433 0.000 1.102 99 A HN 0.951 nan 8.150 nan 0.000 0.502 100 D N -1.012 119.345 120.400 -0.072 0.000 2.277 100 D HA 0.107 4.747 4.640 0.000 0.000 0.209 100 D C 0.130 176.388 176.300 -0.071 0.000 0.970 100 D CA 1.057 55.052 54.000 -0.008 0.000 0.874 100 D CB 0.438 41.218 40.800 -0.033 0.000 0.982 100 D HN 0.576 nan 8.370 nan 0.000 0.504 101 E N -1.006 119.049 120.200 -0.243 0.000 2.383 101 E HA 0.360 4.710 4.350 0.000 0.000 0.275 101 E C -1.842 174.466 176.600 -0.486 0.000 0.918 101 E CA -0.605 55.673 56.400 -0.204 0.000 0.764 101 E CB 1.730 31.348 29.700 -0.137 0.000 1.252 101 E HN -0.159 nan 8.360 nan 0.000 0.449 102 Y N 1.191 121.358 120.300 -0.222 0.000 2.373 102 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 102 Y C -0.891 174.871 175.900 -0.230 0.000 0.979 102 Y CA -0.975 56.852 58.100 -0.454 0.000 1.080 102 Y CB 2.052 39.970 38.460 -0.904 0.000 1.190 102 Y HN 0.197 nan 8.280 nan 0.000 0.446 103 V N 2.880 122.802 119.914 0.013 0.000 2.531 103 V HA 0.717 4.837 4.120 0.000 0.000 0.301 103 V C -0.067 176.238 176.094 0.352 0.000 1.034 103 V CA -1.134 61.262 62.300 0.160 0.000 0.865 103 V CB 1.458 33.323 31.823 0.070 0.000 0.995 103 V HN 0.900 nan 8.190 nan 0.000 0.424 104 A N 4.812 127.860 122.820 0.380 0.000 2.401 104 A HA 0.491 4.811 4.320 0.000 0.000 0.259 104 A C 0.261 177.933 177.584 0.146 0.000 1.103 104 A CA -0.238 51.975 52.037 0.292 0.000 0.789 104 A CB 0.180 19.281 19.000 0.168 0.000 1.035 104 A HN 0.820 nan 8.150 nan 0.000 0.491 105 K N 2.028 122.486 120.400 0.096 0.000 2.185 105 K HA 0.376 4.696 4.320 0.000 0.000 0.271 105 K C -2.409 174.204 176.600 0.021 0.000 1.013 105 K CA -1.318 54.999 56.287 0.049 0.000 0.943 105 K CB 0.322 32.842 32.500 0.032 0.000 0.998 105 K HN 0.469 nan 8.250 nan 0.000 0.468 106 P HA 0.037 nan 4.420 nan 0.000 0.271 106 P C -0.848 176.472 177.300 0.034 0.000 1.220 106 P CA -0.308 62.805 63.100 0.022 0.000 0.768 106 P CB 0.552 32.261 31.700 0.015 0.000 0.848 107 V N 3.475 123.410 119.914 0.035 0.000 2.607 107 V HA 0.137 4.257 4.120 0.000 0.000 0.289 107 V C 0.522 176.634 176.094 0.030 0.000 1.053 107 V CA -0.239 62.084 62.300 0.039 0.000 0.996 107 V CB 1.334 33.178 31.823 0.036 0.000 0.995 107 V HN 0.572 nan 8.190 nan 0.000 0.476 108 D N 2.974 123.394 120.400 0.033 0.000 2.249 108 D HA 0.371 5.011 4.640 0.000 0.000 0.246 108 D C 0.801 177.118 176.300 0.029 0.000 1.114 108 D CA 0.033 54.051 54.000 0.029 0.000 0.854 108 D CB 2.164 42.983 40.800 0.032 0.000 1.132 108 D HN 0.569 nan 8.370 nan 0.000 0.461 109 A N 4.316 127.152 122.820 0.027 0.000 1.972 109 A HA -0.178 4.142 4.320 0.000 0.000 0.219 109 A C 1.556 179.164 177.584 0.040 0.000 1.169 109 A CA 1.232 53.285 52.037 0.027 0.000 0.635 109 A CB -0.058 18.957 19.000 0.026 0.000 0.810 109 A HN 0.620 nan 8.150 nan 0.000 0.446 110 D N -0.908 119.519 120.400 0.046 0.000 2.183 110 D HA -0.128 4.512 4.640 0.000 0.000 0.203 110 D C 2.033 178.374 176.300 0.069 0.000 0.969 110 D CA 1.555 55.592 54.000 0.062 0.000 0.842 110 D CB -0.271 40.560 40.800 0.051 0.000 0.957 110 D HN 0.557 nan 8.370 nan 0.000 0.484 111 Q N 0.752 120.584 119.800 0.053 0.000 2.084 111 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 111 Q C 2.023 178.047 176.000 0.040 0.000 0.978 111 Q CA 0.870 56.704 55.803 0.051 0.000 0.844 111 Q CB -0.471 28.293 28.738 0.044 0.000 0.898 111 Q HN 0.204 nan 8.270 nan 0.000 0.426 112 L N -0.675 120.562 121.223 0.023 0.000 2.093 112 L HA -0.065 4.275 4.340 0.000 0.000 0.208 112 L C 2.101 178.957 176.870 -0.023 0.000 1.085 112 L CA 1.239 56.072 54.840 -0.013 0.000 0.755 112 L CB -0.517 41.526 42.059 -0.026 0.000 0.904 112 L HN 0.146 nan 8.230 nan 0.000 0.435 113 V N 0.071 120.008 119.914 0.038 0.000 2.343 113 V HA -0.277 3.843 4.120 0.000 0.000 0.247 113 V C 2.983 179.197 176.094 0.201 0.000 1.051 113 V CA 2.079 64.450 62.300 0.118 0.000 1.036 113 V CB -1.274 30.673 31.823 0.206 0.000 0.654 113 V HN 0.670 nan 8.190 nan 0.000 0.451 114 E N 0.166 120.481 120.200 0.192 0.000 2.072 114 E HA -0.244 4.106 4.350 0.000 0.000 0.191 114 E C 2.237 178.881 176.600 0.075 0.000 0.985 114 E CA 1.294 57.836 56.400 0.237 0.000 0.801 114 E CB -0.454 29.349 29.700 0.172 0.000 0.750 114 E HN 0.522 nan 8.360 nan 0.000 0.452 115 R N -0.194 120.310 120.500 0.005 0.000 2.075 115 R HA 0.102 4.442 4.340 0.000 0.000 0.232 115 R C 2.728 178.948 176.300 -0.133 0.000 1.126 115 R CA 1.306 57.375 56.100 -0.052 0.000 0.963 115 R CB -0.841 29.429 30.300 -0.051 0.000 0.858 115 R HN 0.483 nan 8.270 nan 0.000 0.435 116 A N 0.859 123.561 122.820 -0.196 0.000 1.883 116 A HA -0.094 4.226 4.320 0.000 0.000 0.217 116 A C 2.451 179.840 177.584 -0.325 0.000 1.186 116 A CA 1.944 53.785 52.037 -0.326 0.000 0.624 116 A CB -1.184 17.465 19.000 -0.586 0.000 0.822 116 A HN 0.425 nan 8.150 nan 0.000 0.444 117 G N -0.775 107.728 108.800 -0.496 0.000 2.432 117 G HA2 0.032 3.992 3.960 0.000 0.000 0.219 117 G HA3 0.032 3.992 3.960 0.000 0.000 0.219 117 G C 1.679 176.215 174.900 -0.606 0.000 1.135 117 G CA 1.403 45.808 45.100 -1.158 0.000 0.767 117 G HN 0.810 nan 8.290 nan 0.000 0.550 118 A N 0.339 122.978 122.820 -0.301 0.000 1.930 118 A HA 0.181 4.501 4.320 0.000 0.000 0.217 118 A C 2.403 179.931 177.584 -0.093 0.000 1.175 118 A CA 1.067 53.038 52.037 -0.111 0.000 0.627 118 A CB -0.290 18.688 19.000 -0.036 0.000 0.815 118 A HN 0.354 nan 8.150 nan 0.000 0.443 119 L N -0.805 120.350 121.223 -0.113 0.000 2.095 119 L HA 0.011 4.351 4.340 0.000 0.000 0.204 119 L C 2.148 178.979 176.870 -0.065 0.000 1.080 119 L CA 1.571 56.362 54.840 -0.081 0.000 0.759 119 L CB -0.200 41.802 42.059 -0.094 0.000 0.914 119 L HN 0.661 nan 8.230 nan 0.000 0.439 120 I N -4.149 116.378 120.570 -0.071 0.000 4.240 120 I HA 0.519 4.689 4.170 0.000 0.000 0.331 120 I C 0.528 176.642 176.117 -0.006 0.000 1.381 120 I CA -0.162 61.125 61.300 -0.022 0.000 1.136 120 I CB 0.572 38.575 38.000 0.006 0.000 1.137 120 I HN 0.091 nan 8.210 nan 0.000 0.411 121 G N 1.754 110.516 108.800 -0.063 0.000 2.785 121 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 121 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 121 G C -0.836 174.012 174.900 -0.085 0.000 1.155 121 G CA -0.838 44.227 45.100 -0.058 0.000 0.760 121 G HN 0.159 nan 8.290 nan 0.000 0.624 122 F N 2.425 122.382 119.950 0.011 0.000 2.443 122 F HA 0.501 5.028 4.527 -0.000 0.000 0.353 122 F C -0.414 175.239 175.800 -0.246 0.000 1.101 122 F CA -1.005 56.901 58.000 -0.157 0.000 1.226 122 F CB 0.583 39.529 39.000 -0.090 0.000 1.140 122 F HN 0.476 nan 8.300 nan 0.000 0.557 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 123 P CB 0.000 31.519 31.700 -0.302 0.000 0.726