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 2rk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSGVSHVSL TVRDLDISCR WYTEILDWKE LVRGRGDTTS FAHGVLPGGL DATA SEQUENCE SIVLREHDGG GTDLFDETRP GLDHLSFSVE SXTDLDVLEE RLAKAGAAFT DATA SEQUENCE PTQELPFGWI LAFRDADNIA LEAXLGREGH HHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 L N 3.009 124.231 121.223 -0.003 0.000 2.485 3 L HA 0.277 4.616 4.340 -0.002 0.000 0.275 3 L C 1.161 178.031 176.870 0.001 0.000 1.207 3 L CA 0.460 55.297 54.840 -0.004 0.000 0.855 3 L CB 0.983 43.037 42.059 -0.008 0.000 1.114 3 L HN 0.823 nan 8.230 nan 0.000 0.485 4 S N -0.004 115.698 115.700 0.003 0.000 2.846 4 S HA 0.615 5.084 4.470 -0.002 0.000 0.249 4 S C 0.342 174.951 174.600 0.014 0.000 1.028 4 S CA -0.065 58.141 58.200 0.010 0.000 1.043 4 S CB 0.626 63.835 63.200 0.014 0.000 0.990 4 S HN 1.156 nan 8.310 nan 0.000 0.564 5 G N 0.773 109.578 108.800 0.008 0.000 2.342 5 G HA2 0.051 4.010 3.960 -0.002 0.000 0.220 5 G HA3 0.051 4.010 3.960 -0.002 0.000 0.220 5 G C -1.247 173.656 174.900 0.005 0.000 1.243 5 G CA -0.487 44.620 45.100 0.013 0.000 1.083 5 G HN 0.740 nan 8.290 nan 0.000 0.500 6 V N 1.309 121.234 119.914 0.017 0.000 2.406 6 V HA 0.536 4.654 4.120 -0.002 0.000 0.272 6 V C 1.511 177.618 176.094 0.022 0.000 1.043 6 V CA 0.924 63.227 62.300 0.006 0.000 0.915 6 V CB 1.023 32.864 31.823 0.029 0.000 0.988 6 V HN 1.157 nan 8.190 nan 0.000 0.466 7 S N 3.621 119.307 115.700 -0.022 0.000 2.377 7 S HA 0.013 4.482 4.470 -0.002 0.000 0.223 7 S C 0.566 175.247 174.600 0.135 0.000 1.030 7 S CA 1.005 59.226 58.200 0.035 0.000 0.970 7 S CB -0.067 63.129 63.200 -0.006 0.000 0.830 7 S HN 1.008 nan 8.310 nan 0.000 0.473 8 H N -2.464 116.621 119.070 0.024 0.000 2.951 8 H HA 0.439 4.994 4.556 -0.002 0.000 0.292 8 H C -2.074 173.272 175.328 0.030 0.000 1.412 8 H CA -0.818 55.251 56.048 0.035 0.000 1.206 8 H CB 0.522 30.273 29.762 -0.018 0.000 1.862 8 H HN -0.002 nan 8.280 nan 0.000 0.502 9 V N 1.472 121.510 119.914 0.207 0.000 2.448 9 V HA 0.341 4.460 4.120 -0.002 0.000 0.295 9 V C 0.217 176.412 176.094 0.168 0.000 1.025 9 V CA -0.580 61.793 62.300 0.123 0.000 0.859 9 V CB 1.383 33.274 31.823 0.114 0.000 0.988 9 V HN 0.767 nan 8.190 nan 0.000 0.431 10 S N 5.847 121.627 115.700 0.132 0.000 2.433 10 S HA 0.726 5.195 4.470 -0.002 0.000 0.310 10 S C -0.718 173.917 174.600 0.058 0.000 1.097 10 S CA -0.522 57.741 58.200 0.105 0.000 1.103 10 S CB 0.256 63.523 63.200 0.112 0.000 0.992 10 S HN 0.559 nan 8.310 nan 0.000 0.469 11 L N 3.930 125.166 121.223 0.021 0.000 2.325 11 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 11 L C 0.297 177.191 176.870 0.040 0.000 1.023 11 L CA -0.792 54.053 54.840 0.008 0.000 0.811 11 L CB 1.964 43.984 42.059 -0.066 0.000 1.249 11 L HN 0.471 nan 8.230 nan 0.000 0.431 12 T N 2.800 117.404 114.554 0.082 0.000 2.771 12 T HA 0.460 4.809 4.350 -0.002 0.000 0.291 12 T C -0.179 174.573 174.700 0.087 0.000 0.954 12 T CA -0.388 61.798 62.100 0.144 0.000 1.045 12 T CB 1.137 70.099 68.868 0.155 0.000 0.917 12 T HN 0.422 nan 8.240 nan 0.000 0.484 13 V N 2.254 122.219 119.914 0.084 0.000 2.823 13 V HA 0.616 4.735 4.120 -0.002 0.000 0.312 13 V C 1.143 177.273 176.094 0.061 0.000 1.072 13 V CA -1.223 61.103 62.300 0.044 0.000 0.937 13 V CB 2.048 33.874 31.823 0.006 0.000 1.013 13 V HN 0.758 nan 8.190 nan 0.000 0.430 14 R N 0.796 121.321 120.500 0.042 0.000 2.075 14 R HA 0.011 4.350 4.340 -0.002 0.000 0.232 14 R C 0.387 176.711 176.300 0.040 0.000 1.126 14 R CA 1.735 57.861 56.100 0.044 0.000 0.963 14 R CB 0.191 30.509 30.300 0.030 0.000 0.858 14 R HN 0.952 nan 8.270 nan 0.000 0.435 15 D N 0.207 120.626 120.400 0.032 0.000 2.469 15 D HA 0.011 4.650 4.640 -0.002 0.000 0.251 15 D C 0.637 176.958 176.300 0.035 0.000 1.173 15 D CA -0.315 53.705 54.000 0.033 0.000 0.882 15 D CB 1.639 42.459 40.800 0.034 0.000 1.129 15 D HN 0.042 nan 8.370 nan 0.000 0.549 16 L N 4.512 125.754 121.223 0.032 0.000 1.990 16 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 16 L C 1.452 178.351 176.870 0.049 0.000 1.072 16 L CA 2.082 56.941 54.840 0.032 0.000 0.755 16 L CB -0.282 41.792 42.059 0.025 0.000 0.889 16 L HN 0.413 nan 8.230 nan 0.000 0.432 17 D N -0.432 120.000 120.400 0.053 0.000 2.123 17 D HA -0.207 4.431 4.640 -0.002 0.000 0.196 17 D C 2.372 178.727 176.300 0.091 0.000 0.992 17 D CA 1.922 55.965 54.000 0.072 0.000 0.833 17 D CB -0.149 40.684 40.800 0.057 0.000 0.954 17 D HN 0.468 nan 8.370 nan 0.000 0.455 18 I N 0.929 121.548 120.570 0.082 0.000 2.226 18 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 18 I C 2.379 178.587 176.117 0.151 0.000 1.100 18 I CA 0.808 62.170 61.300 0.104 0.000 1.374 18 I CB -0.133 37.912 38.000 0.076 0.000 1.057 18 I HN -0.103 nan 8.210 nan 0.000 0.413 19 S N -0.066 115.707 115.700 0.122 0.000 2.368 19 S HA -0.165 4.303 4.470 -0.002 0.000 0.224 19 S C 2.177 176.898 174.600 0.201 0.000 1.029 19 S CA 1.200 59.508 58.200 0.180 0.000 0.988 19 S CB -0.364 62.877 63.200 0.070 0.000 0.838 19 S HN 0.481 nan 8.310 nan 0.000 0.462 20 C N 1.664 121.015 119.300 0.085 0.000 2.413 20 C HA -0.038 4.421 4.460 -0.002 0.000 0.276 20 C C 2.780 177.925 174.990 0.258 0.000 1.236 20 C CA 0.648 59.730 59.018 0.106 0.000 1.735 20 C CB -1.162 26.735 27.740 0.262 0.000 2.031 20 C HN 0.557 nan 8.230 nan 0.000 0.474 21 R N -1.259 119.373 120.500 0.219 0.000 2.096 21 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 21 R C 2.118 178.521 176.300 0.172 0.000 1.127 21 R CA 1.858 58.068 56.100 0.184 0.000 0.968 21 R CB -0.398 29.984 30.300 0.137 0.000 0.861 21 R HN 0.726 nan 8.270 nan 0.000 0.440 22 W N 0.448 121.772 121.300 0.039 0.000 2.354 22 W HA -0.221 4.437 4.660 -0.002 0.000 0.315 22 W C 1.640 178.096 176.519 -0.105 0.000 1.206 22 W CA 1.445 58.763 57.345 -0.046 0.000 1.290 22 W CB -0.407 29.000 29.460 -0.089 0.000 1.152 22 W HN 0.013 nan 8.180 nan 0.000 0.489 23 Y N 0.165 120.623 120.300 0.263 0.000 2.224 23 Y HA -0.237 4.312 4.550 -0.002 0.000 0.289 23 Y C 2.714 178.680 175.900 0.110 0.000 1.146 23 Y CA 2.211 60.382 58.100 0.118 0.000 1.182 23 Y CB -1.080 37.237 38.460 -0.238 0.000 0.983 23 Y HN -0.168 nan 8.280 nan 0.000 0.524 24 T N -0.518 114.243 114.554 0.344 0.000 2.674 24 T HA -0.239 4.110 4.350 -0.002 0.000 0.265 24 T C 1.788 176.516 174.700 0.046 0.000 1.039 24 T CA 1.701 63.976 62.100 0.292 0.000 1.150 24 T CB -0.266 68.773 68.868 0.285 0.000 0.864 24 T HN 0.418 nan 8.240 nan 0.000 0.427 25 E N 0.071 120.229 120.200 -0.070 0.000 2.072 25 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 25 E C 1.985 178.392 176.600 -0.323 0.000 0.985 25 E CA 0.904 57.192 56.400 -0.187 0.000 0.801 25 E CB 0.030 29.601 29.700 -0.215 0.000 0.750 25 E HN 0.301 nan 8.360 nan 0.000 0.452 26 I N 0.401 120.645 120.570 -0.544 0.000 2.339 26 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 26 I C 2.024 177.886 176.117 -0.425 0.000 1.096 26 I CA 1.021 61.916 61.300 -0.676 0.000 1.408 26 I CB -0.573 36.621 38.000 -1.343 0.000 1.092 26 I HN 0.204 nan 8.210 nan 0.000 0.423 27 L N 0.224 121.283 121.223 -0.274 0.000 2.769 27 L HA 0.200 4.538 4.340 -0.002 0.000 0.240 27 L C -0.158 176.701 176.870 -0.018 0.000 1.163 27 L CA -0.040 54.726 54.840 -0.123 0.000 0.962 27 L CB -0.030 42.008 42.059 -0.035 0.000 1.258 27 L HN 0.165 nan 8.230 nan 0.000 0.513 28 D N -0.641 119.754 120.400 -0.008 0.000 2.911 28 D HA -0.240 4.399 4.640 -0.002 0.000 0.227 28 D C -0.014 176.356 176.300 0.118 0.000 1.164 28 D CA 0.692 54.707 54.000 0.026 0.000 0.782 28 D CB -0.979 39.804 40.800 -0.027 0.000 1.094 28 D HN 0.446 nan 8.370 nan 0.000 0.425 29 W N 2.113 123.418 121.300 0.009 0.000 2.223 29 W HA 0.168 4.827 4.660 -0.002 0.000 0.334 29 W C 0.538 177.073 176.519 0.027 0.000 1.334 29 W CA 0.143 57.522 57.345 0.055 0.000 1.246 29 W CB 0.499 30.065 29.460 0.177 0.000 1.184 29 W HN -0.117 nan 8.180 nan 0.000 0.563 30 K N 6.079 126.180 120.400 -0.497 0.000 2.394 30 K HA 0.141 4.459 4.320 -0.002 0.000 0.260 30 K C -0.558 175.436 176.600 -1.010 0.000 0.967 30 K CA -0.562 55.396 56.287 -0.549 0.000 0.855 30 K CB 0.962 33.272 32.500 -0.316 0.000 1.101 30 K HN 0.630 nan 8.250 nan 0.000 0.433 31 E N 5.011 124.616 120.200 -0.991 0.000 2.366 31 E HA -0.002 4.347 4.350 -0.002 0.000 0.266 31 E C 0.164 176.474 176.600 -0.483 0.000 1.015 31 E CA -0.012 55.847 56.400 -0.901 0.000 0.906 31 E CB 0.645 30.089 29.700 -0.426 0.000 0.979 31 E HN 0.678 nan 8.360 nan 0.000 0.443 32 L N 4.200 125.159 121.223 -0.440 0.000 2.470 32 L HA 0.276 4.615 4.340 -0.002 0.000 0.219 32 L C 0.202 176.978 176.870 -0.158 0.000 1.071 32 L CA 0.022 54.678 54.840 -0.306 0.000 0.850 32 L CB 0.985 42.797 42.059 -0.412 0.000 1.040 32 L HN 0.370 nan 8.230 nan 0.000 0.475 33 V N 0.585 120.449 119.914 -0.084 0.000 2.971 33 V HA 0.327 4.445 4.120 -0.002 0.000 0.281 33 V C -1.744 174.391 176.094 0.068 0.000 1.470 33 V CA -0.724 61.584 62.300 0.014 0.000 0.966 33 V CB 2.207 34.079 31.823 0.082 0.000 1.156 33 V HN 0.447 nan 8.190 nan 0.000 0.441 34 R N 4.519 124.977 120.500 -0.071 0.000 2.686 34 R HA 0.984 5.322 4.340 -0.002 0.000 0.286 34 R C -0.181 175.770 176.300 -0.582 0.000 0.969 34 R CA -0.093 55.831 56.100 -0.293 0.000 0.898 34 R CB 2.318 32.526 30.300 -0.154 0.000 1.183 34 R HN 1.193 nan 8.270 nan 0.000 0.456 35 G N 1.054 109.014 108.800 -1.400 0.000 2.911 35 G HA2 0.522 4.481 3.960 -0.002 0.000 0.299 35 G HA3 0.522 4.481 3.960 -0.002 0.000 0.299 35 G C -1.631 172.821 174.900 -0.747 0.000 1.283 35 G CA -0.968 43.539 45.100 -0.989 0.000 0.805 35 G HN 0.523 nan 8.290 nan 0.000 0.548 36 R N -0.826 119.542 120.500 -0.219 0.000 2.621 36 R HA 0.692 5.031 4.340 -0.002 0.000 0.292 36 R C 0.235 176.640 176.300 0.175 0.000 0.969 36 R CA 0.151 56.241 56.100 -0.017 0.000 0.887 36 R CB 1.374 31.660 30.300 -0.023 0.000 1.180 36 R HN 0.936 nan 8.270 nan 0.000 0.450 37 G N 0.877 109.784 108.800 0.179 0.000 2.938 37 G HA2 0.112 4.070 3.960 -0.002 0.000 0.258 37 G HA3 0.112 4.070 3.960 -0.002 0.000 0.258 37 G C -0.157 174.787 174.900 0.073 0.000 1.356 37 G CA -0.099 45.091 45.100 0.150 0.000 1.052 37 G HN 0.662 nan 8.290 nan 0.000 0.550 38 D N -1.088 119.343 120.400 0.051 0.000 2.078 38 D HA -0.135 4.504 4.640 -0.002 0.000 0.193 38 D C 2.185 178.506 176.300 0.035 0.000 0.990 38 D CA 2.548 56.571 54.000 0.038 0.000 0.827 38 D CB -0.068 40.752 40.800 0.034 0.000 0.975 38 D HN 0.386 nan 8.370 nan 0.000 0.451 39 T N -2.773 111.802 114.554 0.034 0.000 3.200 39 T HA 0.323 4.671 4.350 -0.002 0.000 0.284 39 T C 0.225 174.929 174.700 0.006 0.000 1.009 39 T CA 0.053 62.175 62.100 0.037 0.000 0.907 39 T CB -0.168 68.741 68.868 0.069 0.000 1.120 39 T HN 0.232 nan 8.240 nan 0.000 0.534 40 T N -1.590 112.952 114.554 -0.020 0.000 2.841 40 T HA 0.741 5.089 4.350 -0.002 0.000 0.296 40 T C -0.954 173.749 174.700 0.005 0.000 1.166 40 T CA -0.718 61.335 62.100 -0.078 0.000 1.007 40 T CB 1.986 70.715 68.868 -0.232 0.000 1.253 40 T HN -0.001 nan 8.240 nan 0.000 0.511 41 S N 0.850 116.546 115.700 -0.008 0.000 2.503 41 S HA 0.859 5.328 4.470 -0.002 0.000 0.301 41 S C -1.136 173.491 174.600 0.046 0.000 1.087 41 S CA -0.807 57.379 58.200 -0.023 0.000 1.042 41 S CB 0.597 63.770 63.200 -0.045 0.000 1.043 41 S HN 0.797 nan 8.310 nan 0.000 0.489 42 F N -0.181 119.765 119.950 -0.007 0.000 2.629 42 F HA 0.966 5.491 4.527 -0.002 0.000 0.316 42 F C -0.917 174.929 175.800 0.076 0.000 1.081 42 F CA -1.472 56.538 58.000 0.016 0.000 0.954 42 F CB 1.062 40.061 39.000 -0.001 0.000 1.337 42 F HN 0.605 nan 8.300 nan 0.000 0.474 43 A N 1.468 124.521 122.820 0.388 0.000 2.414 43 A HA 0.437 4.756 4.320 -0.002 0.000 0.286 43 A C -2.006 175.959 177.584 0.634 0.000 1.073 43 A CA -0.413 51.864 52.037 0.401 0.000 0.727 43 A CB 0.308 19.543 19.000 0.391 0.000 1.215 43 A HN 1.145 nan 8.150 nan 0.000 0.430 44 H N 2.096 121.424 119.070 0.430 0.000 2.517 44 H HA 0.640 5.194 4.556 -0.002 0.000 0.317 44 H C 0.211 175.591 175.328 0.087 0.000 1.080 44 H CA 0.024 56.246 56.048 0.290 0.000 1.301 44 H CB 1.235 31.085 29.762 0.147 0.000 1.425 44 H HN 0.832 nan 8.280 nan 0.000 0.471 45 G N 3.015 111.924 108.800 0.181 0.000 2.733 45 G HA2 0.491 4.450 3.960 -0.002 0.000 0.288 45 G HA3 0.491 4.450 3.960 -0.002 0.000 0.288 45 G C -1.553 173.145 174.900 -0.336 0.000 1.373 45 G CA -0.543 44.093 45.100 -0.774 0.000 0.895 45 G HN 0.549 nan 8.290 nan 0.000 0.479 46 V N 0.134 119.758 119.914 -0.484 0.000 2.823 46 V HA 0.564 4.683 4.120 -0.002 0.000 0.312 46 V C -0.120 175.939 176.094 -0.059 0.000 1.072 46 V CA -0.679 61.552 62.300 -0.116 0.000 0.937 46 V CB 1.704 33.460 31.823 -0.112 0.000 1.013 46 V HN 0.642 nan 8.190 nan 0.000 0.430 47 L N 3.266 124.542 121.223 0.088 0.000 2.387 47 L HA 0.545 4.884 4.340 -0.002 0.000 0.266 47 L C -2.372 174.509 176.870 0.018 0.000 1.059 47 L CA -1.920 52.968 54.840 0.081 0.000 0.801 47 L CB 1.361 43.464 42.059 0.073 0.000 1.223 47 L HN 0.384 nan 8.230 nan 0.000 0.456 48 P HA 0.106 nan 4.420 nan 0.000 0.268 48 P C 0.579 177.881 177.300 0.005 0.000 1.205 48 P CA 0.707 63.800 63.100 -0.012 0.000 0.771 48 P CB 0.765 32.450 31.700 -0.025 0.000 0.858 49 G N 1.595 110.403 108.800 0.013 0.000 2.234 49 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.235 49 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.235 49 G C 0.856 175.784 174.900 0.046 0.000 0.997 49 G CA 0.242 45.362 45.100 0.033 0.000 0.623 49 G HN 1.064 nan 8.290 nan 0.000 0.514 50 G N -1.206 107.620 108.800 0.044 0.000 2.213 50 G HA2 0.047 4.005 3.960 -0.002 0.000 0.226 50 G HA3 0.047 4.005 3.960 -0.002 0.000 0.226 50 G C 0.496 175.452 174.900 0.092 0.000 0.992 50 G CA 0.439 45.573 45.100 0.056 0.000 0.632 50 G HN 1.814 nan 8.290 nan 0.000 0.511 51 L N 2.895 124.188 121.223 0.117 0.000 2.513 51 L HA 0.650 4.989 4.340 -0.002 0.000 0.272 51 L C 0.500 177.494 176.870 0.207 0.000 1.187 51 L CA 0.191 55.133 54.840 0.171 0.000 0.895 51 L CB 0.906 43.093 42.059 0.212 0.000 1.147 51 L HN 0.121 nan 8.230 nan 0.000 0.483 52 S N 6.215 122.061 115.700 0.242 0.000 2.513 52 S HA 0.602 5.070 4.470 -0.002 0.000 0.276 52 S C -0.185 174.621 174.600 0.344 0.000 1.254 52 S CA -0.363 58.028 58.200 0.318 0.000 1.053 52 S CB 0.304 63.707 63.200 0.339 0.000 0.958 52 S HN 0.514 nan 8.310 nan 0.000 0.491 53 I N 3.572 124.404 120.570 0.437 0.000 2.447 53 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 53 I C -0.917 175.443 176.117 0.406 0.000 1.023 53 I CA -0.784 60.730 61.300 0.356 0.000 1.083 53 I CB 1.972 40.124 38.000 0.253 0.000 1.245 53 I HN 0.236 nan 8.210 nan 0.000 0.434 54 V N 7.069 127.102 119.914 0.200 0.000 2.398 54 V HA 0.425 4.544 4.120 -0.002 0.000 0.286 54 V C 0.068 176.202 176.094 0.068 0.000 1.026 54 V CA -0.571 61.834 62.300 0.174 0.000 0.868 54 V CB 1.692 33.515 31.823 -0.001 0.000 0.982 54 V HN 0.468 nan 8.190 nan 0.000 0.443 55 L N 5.528 126.792 121.223 0.068 0.000 2.289 55 L HA 0.668 5.007 4.340 -0.002 0.000 0.285 55 L C 0.110 177.019 176.870 0.066 0.000 1.049 55 L CA -0.371 54.437 54.840 -0.055 0.000 0.804 55 L CB 1.238 43.178 42.059 -0.199 0.000 1.195 55 L HN 0.590 nan 8.230 nan 0.000 0.428 56 R N 2.560 123.085 120.500 0.042 0.000 2.502 56 R HA 0.301 4.640 4.340 -0.002 0.000 0.300 56 R C -1.083 175.226 176.300 0.015 0.000 0.984 56 R CA -0.534 55.589 56.100 0.038 0.000 0.882 56 R CB 1.841 32.144 30.300 0.005 0.000 1.180 56 R HN 0.633 nan 8.270 nan 0.000 0.444 57 E N 3.643 123.834 120.200 -0.015 0.000 2.133 57 E HA 0.174 4.523 4.350 -0.002 0.000 0.274 57 E C -1.007 175.561 176.600 -0.054 0.000 0.930 57 E CA -0.640 55.772 56.400 0.019 0.000 0.770 57 E CB 0.761 30.477 29.700 0.027 0.000 1.104 57 E HN 0.611 nan 8.360 nan 0.000 0.403 58 H N 4.278 123.372 119.070 0.040 0.000 2.562 58 H HA 0.030 4.585 4.556 -0.002 0.000 0.314 58 H C 0.152 175.498 175.328 0.029 0.000 1.079 58 H CA -0.539 55.531 56.048 0.037 0.000 1.349 58 H CB 1.367 31.147 29.762 0.030 0.000 1.432 58 H HN 0.642 nan 8.280 nan 0.000 0.479 59 D N 3.049 123.511 120.400 0.104 0.000 2.158 59 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 59 D C 1.817 178.163 176.300 0.077 0.000 0.995 59 D CA 1.160 55.202 54.000 0.071 0.000 0.846 59 D CB -0.088 40.742 40.800 0.051 0.000 0.941 59 D HN 0.756 nan 8.370 nan 0.000 0.456 60 G N -0.236 108.622 108.800 0.097 0.000 3.448 60 G HA2 0.402 4.361 3.960 -0.002 0.000 0.261 60 G HA3 0.402 4.361 3.960 -0.002 0.000 0.261 60 G C 0.636 175.571 174.900 0.058 0.000 1.173 60 G CA 0.135 45.274 45.100 0.066 0.000 0.835 60 G HN 0.333 nan 8.290 nan 0.000 0.534 61 G N -1.618 107.234 108.800 0.087 0.000 2.702 61 G HA2 0.512 4.471 3.960 -0.002 0.000 0.254 61 G HA3 0.512 4.471 3.960 -0.002 0.000 0.254 61 G C 1.028 175.955 174.900 0.045 0.000 1.380 61 G CA -0.254 44.880 45.100 0.057 0.000 1.042 61 G HN 1.136 nan 8.290 nan 0.000 0.557 62 G N -2.123 106.700 108.800 0.039 0.000 2.159 62 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.256 62 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.256 62 G C 1.133 176.045 174.900 0.020 0.000 0.977 62 G CA 1.721 46.840 45.100 0.032 0.000 0.652 62 G HN 1.715 nan 8.290 nan 0.000 0.531 63 T N -3.503 111.059 114.554 0.012 0.000 3.034 63 T HA 0.301 4.649 4.350 -0.002 0.000 0.248 63 T C 0.586 175.286 174.700 -0.000 0.000 1.040 63 T CA 0.848 62.951 62.100 0.006 0.000 1.107 63 T CB 0.748 69.617 68.868 0.002 0.000 0.932 63 T HN 0.214 nan 8.240 nan 0.000 0.474 64 D N 1.003 121.401 120.400 -0.005 0.000 2.277 64 D HA 0.571 5.210 4.640 -0.002 0.000 0.250 64 D C -0.278 176.024 176.300 0.003 0.000 1.032 64 D CA -0.457 53.536 54.000 -0.011 0.000 0.947 64 D CB 1.886 42.670 40.800 -0.028 0.000 1.159 64 D HN 0.252 nan 8.370 nan 0.000 0.460 65 L N 0.486 121.708 121.223 -0.000 0.000 2.332 65 L HA 0.382 4.721 4.340 -0.002 0.000 0.269 65 L C 0.208 177.100 176.870 0.038 0.000 1.016 65 L CA -1.160 53.698 54.840 0.031 0.000 0.809 65 L CB 0.951 43.025 42.059 0.025 0.000 1.280 65 L HN 0.285 nan 8.230 nan 0.000 0.447 66 F N 1.904 121.835 119.950 -0.032 0.000 2.578 66 F HA 0.108 4.634 4.527 -0.002 0.000 0.376 66 F C -0.036 175.746 175.800 -0.030 0.000 1.085 66 F CA 0.095 58.074 58.000 -0.034 0.000 1.260 66 F CB 0.246 39.222 39.000 -0.041 0.000 1.095 66 F HN 0.348 nan 8.300 nan 0.000 0.573 67 D N 5.923 125.784 120.400 -0.897 0.000 2.386 67 D HA 0.069 4.707 4.640 -0.002 0.000 0.247 67 D C 0.692 176.522 176.300 -0.782 0.000 1.336 67 D CA -0.313 53.295 54.000 -0.654 0.000 0.976 67 D CB 0.769 41.386 40.800 -0.305 0.000 1.257 67 D HN 0.697 nan 8.370 nan 0.000 0.570 68 E N 1.465 121.182 120.200 -0.806 0.000 2.331 68 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 68 E C 1.030 177.498 176.600 -0.220 0.000 1.008 68 E CA 1.154 57.298 56.400 -0.427 0.000 0.843 68 E CB -0.579 29.056 29.700 -0.109 0.000 0.761 68 E HN 0.459 nan 8.360 nan 0.000 0.507 69 T N -1.436 112.997 114.554 -0.200 0.000 3.148 69 T HA 0.075 4.424 4.350 -0.002 0.000 0.253 69 T C 0.905 175.532 174.700 -0.121 0.000 1.134 69 T CA -0.258 61.768 62.100 -0.124 0.000 1.051 69 T CB 0.094 68.905 68.868 -0.096 0.000 0.959 69 T HN -0.095 nan 8.240 nan 0.000 0.525 70 R N 2.163 122.566 120.500 -0.163 0.000 2.428 70 R HA 0.484 4.822 4.340 -0.002 0.000 0.294 70 R C -2.802 173.431 176.300 -0.111 0.000 1.000 70 R CA -2.551 53.470 56.100 -0.131 0.000 0.960 70 R CB 0.191 30.401 30.300 -0.150 0.000 1.076 70 R HN 0.194 nan 8.270 nan 0.000 0.475 71 P HA 0.148 nan 4.420 nan 0.000 0.265 71 P C 0.364 177.631 177.300 -0.055 0.000 1.187 71 P CA 0.534 63.598 63.100 -0.060 0.000 0.766 71 P CB 0.586 32.256 31.700 -0.049 0.000 0.820 72 G N 1.231 110.007 108.800 -0.041 0.000 2.217 72 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.173 72 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.173 72 G C -1.573 173.325 174.900 -0.003 0.000 1.324 72 G CA -0.684 44.404 45.100 -0.019 0.000 1.225 72 G HN 0.653 nan 8.290 nan 0.000 0.494 73 L N 1.664 122.919 121.223 0.053 0.000 2.319 73 L HA 0.663 5.001 4.340 -0.002 0.000 0.280 73 L C 1.102 178.062 176.870 0.150 0.000 1.099 73 L CA 0.862 55.755 54.840 0.088 0.000 0.828 73 L CB 1.351 43.493 42.059 0.138 0.000 1.150 73 L HN 0.741 nan 8.230 nan 0.000 0.442 74 D N 1.795 122.230 120.400 0.059 0.000 2.202 74 D HA 0.056 4.695 4.640 -0.002 0.000 0.214 74 D C -0.444 176.005 176.300 0.248 0.000 0.967 74 D CA 1.515 55.578 54.000 0.106 0.000 0.871 74 D CB 0.270 41.064 40.800 -0.009 0.000 1.020 74 D HN 0.810 nan 8.370 nan 0.000 0.474 75 H N -2.650 116.448 119.070 0.046 0.000 3.024 75 H HA 0.460 5.015 4.556 -0.002 0.000 0.324 75 H C -2.040 173.211 175.328 -0.128 0.000 1.347 75 H CA -1.158 54.860 56.048 -0.050 0.000 1.182 75 H CB 0.294 30.019 29.762 -0.062 0.000 1.889 75 H HN 0.038 nan 8.280 nan 0.000 0.528 76 L N 1.837 123.004 121.223 -0.094 0.000 2.325 76 L HA 0.653 4.992 4.340 -0.002 0.000 0.281 76 L C -0.612 176.017 176.870 -0.400 0.000 1.004 76 L CA -0.108 54.567 54.840 -0.275 0.000 0.823 76 L CB 1.780 43.630 42.059 -0.349 0.000 1.236 76 L HN 0.760 nan 8.230 nan 0.000 0.415 77 S N 4.722 120.242 115.700 -0.300 0.000 2.456 77 S HA 0.692 5.161 4.470 -0.002 0.000 0.316 77 S C -0.799 173.658 174.600 -0.240 0.000 1.089 77 S CA -0.433 57.632 58.200 -0.224 0.000 1.101 77 S CB 0.133 63.350 63.200 0.028 0.000 0.995 77 S HN 0.356 nan 8.310 nan 0.000 0.468 78 F N 2.363 122.396 119.950 0.140 0.000 2.397 78 F HA 0.474 5.000 4.527 -0.002 0.000 0.331 78 F C 1.074 176.947 175.800 0.122 0.000 1.090 78 F CA -0.690 57.393 58.000 0.138 0.000 1.065 78 F CB 1.362 40.468 39.000 0.176 0.000 1.184 78 F HN 0.350 nan 8.300 nan 0.000 0.499 79 S N 1.620 117.499 115.700 0.299 0.000 2.525 79 S HA 0.642 5.111 4.470 -0.002 0.000 0.278 79 S C -0.460 174.234 174.600 0.156 0.000 1.234 79 S CA -0.775 57.538 58.200 0.189 0.000 1.058 79 S CB 1.186 64.474 63.200 0.147 0.000 0.983 79 S HN 0.497 nan 8.310 nan 0.000 0.495 80 V N 1.348 121.323 119.914 0.101 0.000 2.960 80 V HA 0.567 4.686 4.120 -0.002 0.000 0.315 80 V C 0.448 176.530 176.094 -0.019 0.000 1.087 80 V CA -0.798 61.525 62.300 0.039 0.000 0.982 80 V CB 1.578 33.413 31.823 0.019 0.000 1.039 80 V HN 0.855 nan 8.190 nan 0.000 0.437 81 E N 1.560 121.736 120.200 -0.041 0.000 2.190 81 E HA 0.143 4.492 4.350 -0.002 0.000 0.191 81 E C 0.796 177.308 176.600 -0.146 0.000 0.978 81 E CA 1.124 57.490 56.400 -0.057 0.000 0.839 81 E CB 0.416 30.112 29.700 -0.006 0.000 0.787 81 E HN 0.941 nan 8.360 nan 0.000 0.473 85 D N 1.870 122.197 120.400 -0.122 0.000 2.123 85 D HA 0.014 4.653 4.640 -0.002 0.000 0.196 85 D C 2.027 178.253 176.300 -0.123 0.000 0.992 85 D CA 1.061 54.994 54.000 -0.111 0.000 0.833 85 D CB -0.049 40.696 40.800 -0.092 0.000 0.954 85 D HN 0.365 nan 8.370 nan 0.000 0.455 86 L N 0.860 122.011 121.223 -0.120 0.000 2.056 86 L HA -0.148 4.190 4.340 -0.002 0.000 0.207 86 L C 2.012 178.806 176.870 -0.127 0.000 1.078 86 L CA 0.886 55.663 54.840 -0.106 0.000 0.749 86 L CB -0.319 41.697 42.059 -0.073 0.000 0.901 86 L HN -0.107 nan 8.230 nan 0.000 0.433 87 D N -0.064 120.264 120.400 -0.121 0.000 2.117 87 D HA -0.151 4.487 4.640 -0.002 0.000 0.197 87 D C 2.330 178.548 176.300 -0.136 0.000 0.987 87 D CA 1.101 55.036 54.000 -0.109 0.000 0.829 87 D CB -0.245 40.498 40.800 -0.095 0.000 0.961 87 D HN 0.095 nan 8.370 nan 0.000 0.460 88 V N 0.979 120.806 119.914 -0.145 0.000 2.358 88 V HA -0.188 3.930 4.120 -0.002 0.000 0.246 88 V C 2.664 178.620 176.094 -0.229 0.000 1.047 88 V CA 1.006 63.208 62.300 -0.163 0.000 1.035 88 V CB -0.432 31.305 31.823 -0.144 0.000 0.658 88 V HN 0.184 nan 8.190 nan 0.000 0.452 89 L N -0.353 120.710 121.223 -0.266 0.000 2.012 89 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 89 L C 2.672 179.243 176.870 -0.497 0.000 1.073 89 L CA 1.813 56.415 54.840 -0.397 0.000 0.748 89 L CB -0.529 41.278 42.059 -0.421 0.000 0.891 89 L HN 0.392 nan 8.230 nan 0.000 0.431 90 E N -0.242 119.704 120.200 -0.423 0.000 2.085 90 E HA -0.256 4.092 4.350 -0.002 0.000 0.194 90 E C 2.041 178.374 176.600 -0.445 0.000 0.994 90 E CA 1.404 57.482 56.400 -0.537 0.000 0.801 90 E CB -0.035 29.537 29.700 -0.214 0.000 0.743 90 E HN 0.560 nan 8.360 nan 0.000 0.453 91 E N 0.459 120.499 120.200 -0.267 0.000 2.051 91 E HA -0.179 4.169 4.350 -0.002 0.000 0.192 91 E C 2.191 178.661 176.600 -0.216 0.000 0.991 91 E CA 0.889 57.180 56.400 -0.182 0.000 0.799 91 E CB -0.060 29.558 29.700 -0.137 0.000 0.748 91 E HN 0.145 nan 8.360 nan 0.000 0.449 92 R N 0.489 120.821 120.500 -0.281 0.000 2.075 92 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 92 R C 2.522 178.626 176.300 -0.327 0.000 1.126 92 R CA 0.956 56.882 56.100 -0.291 0.000 0.963 92 R CB -0.351 29.745 30.300 -0.340 0.000 0.858 92 R HN 0.160 nan 8.270 nan 0.000 0.435 93 L N 0.191 121.131 121.223 -0.472 0.000 2.017 93 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 93 L C 2.724 179.494 176.870 -0.166 0.000 1.073 93 L CA 1.390 55.959 54.840 -0.452 0.000 0.745 93 L CB -0.657 40.831 42.059 -0.952 0.000 0.894 93 L HN 0.260 nan 8.230 nan 0.000 0.432 94 A N -0.069 122.654 122.820 -0.162 0.000 1.858 94 A HA -0.256 4.063 4.320 -0.002 0.000 0.216 94 A C 2.382 180.010 177.584 0.073 0.000 1.190 94 A CA 1.924 54.068 52.037 0.179 0.000 0.617 94 A CB -0.499 18.611 19.000 0.184 0.000 0.827 94 A HN 0.278 nan 8.150 nan 0.000 0.443 95 K N -0.615 119.773 120.400 -0.020 0.000 2.103 95 K HA -0.124 4.194 4.320 -0.002 0.000 0.207 95 K C 1.891 178.482 176.600 -0.015 0.000 1.048 95 K CA 1.222 57.493 56.287 -0.025 0.000 0.930 95 K CB -0.246 32.214 32.500 -0.067 0.000 0.716 95 K HN 0.441 nan 8.250 nan 0.000 0.444 96 A N -0.205 122.595 122.820 -0.034 0.000 2.208 96 A HA 0.158 4.477 4.320 -0.002 0.000 0.209 96 A C 1.219 178.849 177.584 0.076 0.000 1.161 96 A CA 0.863 52.895 52.037 -0.008 0.000 0.782 96 A CB -0.236 18.713 19.000 -0.086 0.000 0.816 96 A HN 0.473 nan 8.150 nan 0.000 0.477 97 G N -1.409 107.455 108.800 0.107 0.000 2.198 97 G HA2 0.057 4.016 3.960 -0.002 0.000 0.260 97 G HA3 0.057 4.016 3.960 -0.002 0.000 0.260 97 G C 0.452 175.470 174.900 0.196 0.000 1.025 97 G CA 0.554 45.739 45.100 0.141 0.000 0.769 97 G HN 1.488 nan 8.290 nan 0.000 0.507 98 A N -0.454 122.527 122.820 0.268 0.000 2.296 98 A HA 0.887 5.205 4.320 -0.002 0.000 0.264 98 A C 0.931 178.754 177.584 0.398 0.000 1.097 98 A CA 0.649 52.900 52.037 0.356 0.000 0.811 98 A CB 0.615 19.883 19.000 0.448 0.000 1.072 98 A HN 2.095 nan 8.150 nan 0.000 0.495 99 A N 0.191 123.214 122.820 0.337 0.000 2.320 99 A HA 0.700 5.018 4.320 -0.002 0.000 0.287 99 A C -0.431 177.406 177.584 0.421 0.000 1.181 99 A CA -0.107 52.082 52.037 0.253 0.000 0.831 99 A CB -0.598 18.486 19.000 0.140 0.000 1.102 99 A HN 1.856 nan 8.150 nan 0.000 0.513 100 F N -0.251 119.778 119.950 0.132 0.000 2.769 100 F HA 0.658 5.184 4.527 -0.002 0.000 0.313 100 F C -0.435 175.427 175.800 0.103 0.000 1.146 100 F CA -0.482 57.612 58.000 0.158 0.000 0.934 100 F CB 0.839 39.947 39.000 0.179 0.000 1.283 100 F HN 0.557 nan 8.300 nan 0.000 0.443 101 T N -0.115 114.536 114.554 0.161 0.000 2.918 101 T HA 0.734 5.083 4.350 -0.002 0.000 0.286 101 T C -3.024 171.809 174.700 0.222 0.000 1.026 101 T CA -2.326 59.793 62.100 0.031 0.000 1.031 101 T CB 1.734 70.638 68.868 0.060 0.000 1.046 101 T HN 0.506 nan 8.240 nan 0.000 0.479 102 P HA 0.146 nan 4.420 nan 0.000 0.268 102 P C 0.004 177.425 177.300 0.200 0.000 1.208 102 P CA -0.143 63.082 63.100 0.207 0.000 0.777 102 P CB -0.009 31.761 31.700 0.117 0.000 0.875 103 T N 2.536 117.209 114.554 0.199 0.000 2.908 103 T HA -0.002 4.347 4.350 -0.002 0.000 0.301 103 T C 0.149 174.971 174.700 0.204 0.000 1.019 103 T CA 0.393 62.612 62.100 0.199 0.000 1.152 103 T CB -0.178 68.796 68.868 0.177 0.000 0.966 103 T HN 0.397 nan 8.240 nan 0.000 0.540 104 Q N 2.401 122.316 119.800 0.191 0.000 2.293 104 Q HA 0.289 4.628 4.340 -0.002 0.000 0.261 104 Q C -0.461 175.595 176.000 0.093 0.000 0.960 104 Q CA -0.721 55.160 55.803 0.131 0.000 0.882 104 Q CB 1.057 29.839 28.738 0.073 0.000 1.275 104 Q HN 0.700 nan 8.270 nan 0.000 0.445 105 E N 4.729 124.939 120.200 0.016 0.000 2.194 105 E HA 0.323 4.671 4.350 -0.002 0.000 0.284 105 E C -1.215 175.192 176.600 -0.321 0.000 1.035 105 E CA -0.197 56.014 56.400 -0.315 0.000 0.836 105 E CB 0.606 30.214 29.700 -0.154 0.000 1.070 105 E HN 0.580 nan 8.360 nan 0.000 0.401 106 L N 4.853 125.802 121.223 -0.457 0.000 2.256 106 L HA 0.400 4.739 4.340 -0.002 0.000 0.261 106 L C -1.750 174.867 176.870 -0.422 0.000 1.022 106 L CA -2.343 52.310 54.840 -0.311 0.000 0.828 106 L CB 1.573 43.531 42.059 -0.169 0.000 1.374 106 L HN 0.481 nan 8.230 nan 0.000 0.436 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C 0.701 177.561 177.300 -0.735 0.000 1.153 107 P CA 1.637 64.386 63.100 -0.584 0.000 0.858 107 P CB 0.141 31.450 31.700 -0.653 0.000 0.789 108 F N -1.913 117.917 119.950 -0.201 0.000 2.664 108 F HA 0.472 4.997 4.527 -0.002 0.000 0.303 108 F C 1.442 177.149 175.800 -0.154 0.000 1.092 108 F CA 0.377 58.285 58.000 -0.154 0.000 1.305 108 F CB 0.257 39.211 39.000 -0.076 0.000 1.054 108 F HN -0.080 nan 8.300 nan 0.000 0.565 109 G N -1.632 107.041 108.800 -0.211 0.000 2.345 109 G HA2 0.111 4.069 3.960 -0.002 0.000 0.285 109 G HA3 0.111 4.069 3.960 -0.002 0.000 0.285 109 G C -1.965 172.717 174.900 -0.364 0.000 1.297 109 G CA -1.168 43.827 45.100 -0.175 0.000 0.875 109 G HN -0.047 nan 8.290 nan 0.000 0.506 110 W N 0.023 121.347 121.300 0.040 0.000 2.632 110 W HA 0.732 5.391 4.660 -0.002 0.000 0.328 110 W C -0.543 176.005 176.519 0.048 0.000 1.044 110 W CA -0.618 56.748 57.345 0.035 0.000 1.225 110 W CB 1.996 31.467 29.460 0.019 0.000 1.396 110 W HN 0.352 nan 8.180 nan 0.000 0.499 111 I N 3.752 124.463 120.570 0.236 0.000 2.582 111 I HA 0.292 4.461 4.170 -0.002 0.000 0.292 111 I C -1.033 175.203 176.117 0.198 0.000 1.066 111 I CA -1.093 60.319 61.300 0.186 0.000 1.053 111 I CB 2.317 40.384 38.000 0.112 0.000 1.241 111 I HN 0.004 nan 8.210 nan 0.000 0.421 112 L N 6.290 127.649 121.223 0.227 0.000 2.316 112 L HA 0.763 5.102 4.340 -0.002 0.000 0.280 112 L C -0.359 176.736 176.870 0.376 0.000 1.006 112 L CA -0.278 54.724 54.840 0.270 0.000 0.836 112 L CB 1.176 43.364 42.059 0.215 0.000 1.221 112 L HN 0.663 nan 8.230 nan 0.000 0.418 113 A N 5.701 128.711 122.820 0.318 0.000 2.276 113 A HA 0.800 5.119 4.320 -0.002 0.000 0.316 113 A C -0.869 176.966 177.584 0.418 0.000 1.229 113 A CA -0.364 51.821 52.037 0.247 0.000 0.851 113 A CB 0.078 19.130 19.000 0.086 0.000 1.165 113 A HN 0.775 nan 8.150 nan 0.000 0.513 114 F N 0.578 120.611 119.950 0.139 0.000 2.715 114 F HA 0.877 5.402 4.527 -0.002 0.000 0.318 114 F C -0.505 175.357 175.800 0.104 0.000 1.141 114 F CA -1.336 56.777 58.000 0.188 0.000 0.950 114 F CB 1.346 40.488 39.000 0.237 0.000 1.374 114 F HN 0.385 nan 8.300 nan 0.000 0.477 115 R N 1.185 121.810 120.500 0.208 0.000 2.803 115 R HA 0.345 4.684 4.340 -0.002 0.000 0.276 115 R C -1.221 174.969 176.300 -0.184 0.000 0.978 115 R CA -0.723 55.330 56.100 -0.078 0.000 0.939 115 R CB 1.908 32.170 30.300 -0.063 0.000 1.179 115 R HN 0.922 nan 8.270 nan 0.000 0.472 116 D N 0.456 120.484 120.400 -0.620 0.000 2.511 116 D HA 0.207 4.846 4.640 -0.002 0.000 0.276 116 D C 0.930 176.600 176.300 -1.050 0.000 1.220 116 D CA -0.470 52.609 54.000 -1.534 0.000 1.077 116 D CB 0.229 40.166 40.800 -1.437 0.000 1.126 116 D HN 0.358 nan 8.370 nan 0.000 0.583 117 A N -0.643 121.427 122.820 -1.250 0.000 2.024 117 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 117 A C 1.377 178.792 177.584 -0.281 0.000 1.164 117 A CA 1.536 53.245 52.037 -0.546 0.000 0.643 117 A CB -0.592 18.204 19.000 -0.339 0.000 0.806 117 A HN 0.597 nan 8.150 nan 0.000 0.451 118 D N -1.157 119.073 120.400 -0.284 0.000 2.368 118 D HA 0.054 4.693 4.640 -0.002 0.000 0.218 118 D C 0.131 176.348 176.300 -0.138 0.000 1.112 118 D CA -0.032 53.880 54.000 -0.145 0.000 0.834 118 D CB -0.249 40.494 40.800 -0.095 0.000 0.953 118 D HN 0.546 nan 8.370 nan 0.000 0.505 119 N N 0.691 119.264 118.700 -0.212 0.000 2.800 119 N HA -0.170 4.568 4.740 -0.002 0.000 0.250 119 N C -0.142 175.138 175.510 -0.383 0.000 1.078 119 N CA 0.002 52.951 53.050 -0.168 0.000 0.804 119 N CB -0.817 37.674 38.487 0.006 0.000 1.135 119 N HN 0.286 nan 8.380 nan 0.000 0.565 120 I N 1.630 121.835 120.570 -0.609 0.000 2.618 120 I HA 0.087 4.256 4.170 -0.002 0.000 0.284 120 I C 1.197 176.835 176.117 -0.798 0.000 1.146 120 I CA 0.015 60.630 61.300 -1.141 0.000 1.425 120 I CB 0.859 38.448 38.000 -0.686 0.000 1.383 120 I HN 0.123 nan 8.210 nan 0.000 0.562 121 A N 8.406 130.721 122.820 -0.843 0.000 2.396 121 A HA 0.591 4.909 4.320 -0.002 0.000 0.279 121 A C -0.315 177.072 177.584 -0.328 0.000 1.165 121 A CA -0.107 51.715 52.037 -0.358 0.000 0.824 121 A CB -0.046 18.920 19.000 -0.058 0.000 1.100 121 A HN 0.671 nan 8.150 nan 0.000 0.516 122 L N 2.062 122.997 121.223 -0.481 0.000 2.309 122 L HA 0.705 5.044 4.340 -0.002 0.000 0.261 122 L C 0.002 176.465 176.870 -0.679 0.000 1.021 122 L CA -0.616 53.844 54.840 -0.632 0.000 0.823 122 L CB 2.206 43.737 42.059 -0.880 0.000 1.366 122 L HN 0.747 nan 8.230 nan 0.000 0.423 123 E N 0.122 120.089 120.200 -0.389 0.000 2.390 123 E HA 0.752 5.101 4.350 -0.002 0.000 0.277 123 E C -1.290 175.490 176.600 0.300 0.000 0.939 123 E CA -0.777 55.610 56.400 -0.021 0.000 0.769 123 E CB 2.792 32.468 29.700 -0.040 0.000 1.251 123 E HN 0.652 nan 8.360 nan 0.000 0.450 127 G N 2.665 111.608 108.800 0.238 0.000 2.539 127 G HA2 0.439 4.397 3.960 -0.002 0.000 0.258 127 G HA3 0.439 4.397 3.960 -0.002 0.000 0.258 127 G C 0.093 175.341 174.900 0.579 0.000 1.202 127 G CA 0.036 45.358 45.100 0.370 0.000 0.851 127 G HN 0.905 nan 8.290 nan 0.000 0.556 128 R N -0.440 120.316 120.500 0.426 0.000 2.125 128 R HA 0.119 4.458 4.340 -0.002 0.000 0.195 128 R C 0.490 176.881 176.300 0.152 0.000 1.138 128 R CA -0.155 56.123 56.100 0.295 0.000 1.123 128 R CB -0.133 30.085 30.300 -0.137 0.000 1.049 128 R HN 0.495 nan 8.270 nan 0.000 0.503 129 E N 0.191 120.446 120.200 0.092 0.000 2.480 129 E HA 0.084 4.433 4.350 -0.002 0.000 0.258 129 E C 0.284 176.809 176.600 -0.126 0.000 0.984 129 E CA 1.494 57.900 56.400 0.011 0.000 0.930 129 E CB 0.493 30.245 29.700 0.087 0.000 0.936 129 E HN 0.555 nan 8.360 nan 0.000 0.466 130 G N 3.940 112.628 108.800 -0.187 0.000 2.176 130 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 130 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 130 G C 0.168 174.734 174.900 -0.557 0.000 0.979 130 G CA 0.395 45.290 45.100 -0.341 0.000 0.641 130 G HN 0.664 nan 8.290 nan 0.000 0.530 131 H N -1.200 117.742 119.070 -0.213 0.000 2.771 131 H HA 0.646 5.200 4.556 -0.002 0.000 0.344 131 H C 0.100 175.088 175.328 -0.567 0.000 1.260 131 H CA -0.432 55.390 56.048 -0.376 0.000 1.276 131 H CB 1.095 30.687 29.762 -0.283 0.000 1.881 131 H HN 0.245 nan 8.280 nan 0.000 0.615 132 H N 0.312 119.298 119.070 -0.141 0.000 2.575 132 H HA 0.083 4.638 4.556 -0.002 0.000 0.256 132 H C 0.818 175.945 175.328 -0.335 0.000 1.162 132 H CA -0.090 55.830 56.048 -0.214 0.000 0.969 132 H CB 0.461 30.160 29.762 -0.104 0.000 1.796 132 H HN 0.551 nan 8.280 nan 0.000 0.607 133 H N 0.465 119.630 119.070 0.158 0.000 2.489 133 H HA -0.080 4.475 4.556 -0.002 0.000 0.293 133 H C 1.594 176.932 175.328 0.016 0.000 1.066 133 H CA 1.152 57.217 56.048 0.027 0.000 1.305 133 H CB 0.175 29.825 29.762 -0.187 0.000 1.386 133 H HN 0.632 nan 8.280 nan 0.000 0.551 134 H N -1.685 117.429 119.070 0.074 0.000 2.529 134 H HA 0.107 4.661 4.556 -0.002 0.000 0.277 134 H C 0.389 175.746 175.328 0.049 0.000 1.004 134 H CA -0.074 56.074 56.048 0.166 0.000 1.167 134 H CB -0.680 29.253 29.762 0.284 0.000 1.445 134 H HN 0.453 nan 8.280 nan 0.000 0.554 135 H N 0.402 119.259 119.070 -0.354 0.000 2.505 135 H HA 0.177 4.732 4.556 -0.002 0.000 0.286 135 H C -0.006 175.131 175.328 -0.318 0.000 1.072 135 H CA -0.424 55.393 56.048 -0.385 0.000 1.141 135 H CB 0.599 30.110 29.762 -0.418 0.000 1.550 135 H HN 0.289 nan 8.280 nan 0.000 0.547 136 H N 0.000 119.138 119.070 0.113 0.000 2.539 136 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 136 H CA 0.000 56.087 56.048 0.065 0.000 1.023 136 H CB 0.000 29.790 29.762 0.047 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496