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 2gm3_1_F DATA FIRST_RESID 5 DATA SEQUENCE PTKVXVAVNA STIKDYPNPS ISCKRAFEWT LEKIVRSNTS DFKILLLHVQ DATA SEQUENCE VXXXXXXXXX XSIYASPEDF RDXRQXXXXX GLHLLEFFVN KCHEIGVGCE DATA SEQUENCE AWIKTGDPKD VICQEVKRVR PDFLVVGSRG LGXXXXXXXX TVSAFCVKHA DATA SEQUENCE ECPVXTIKRN ADETPSDPAD D 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.247 177.300 -0.088 0.000 1.155 5 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 5 P CB 0.000 31.667 31.700 -0.054 0.000 0.726 6 T N 2.440 116.888 114.554 -0.177 0.000 2.779 6 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 6 T C 0.098 174.881 174.700 0.139 0.000 0.938 6 T CA -0.272 61.832 62.100 0.007 0.000 1.119 6 T CB 0.287 69.174 68.868 0.032 0.000 0.891 6 T HN 0.179 nan 8.240 nan 0.000 0.526 7 K N 3.239 123.710 120.400 0.118 0.000 2.316 7 K HA 0.433 4.753 4.320 -0.000 0.000 0.289 7 K C -0.184 176.420 176.600 0.007 0.000 1.070 7 K CA -0.435 55.904 56.287 0.087 0.000 0.928 7 K CB 0.654 33.200 32.500 0.077 0.000 1.039 7 K HN 0.314 nan 8.250 nan 0.000 0.480 11 A N 4.424 127.172 122.820 -0.120 0.000 2.302 11 A HA 0.843 5.162 4.320 -0.000 0.000 0.295 11 A C -0.151 177.339 177.584 -0.158 0.000 1.235 11 A CA -0.240 51.714 52.037 -0.138 0.000 0.876 11 A CB 0.865 19.822 19.000 -0.071 0.000 1.133 11 A HN 1.816 nan 8.150 nan 0.000 0.533 12 V N 2.000 121.785 119.914 -0.214 0.000 2.680 12 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 12 V C -0.710 175.370 176.094 -0.023 0.000 1.052 12 V CA -0.936 61.215 62.300 -0.249 0.000 0.908 12 V CB 1.771 33.154 31.823 -0.733 0.000 1.001 12 V HN 1.005 nan 8.190 nan 0.000 0.431 13 N N 2.759 121.467 118.700 0.014 0.000 2.774 13 N HA 0.765 5.505 4.740 -0.000 0.000 0.264 13 N C -0.553 174.961 175.510 0.006 0.000 1.415 13 N CA -0.250 52.850 53.050 0.084 0.000 0.815 13 N CB 2.030 40.583 38.487 0.109 0.000 1.514 13 N HN 1.124 nan 8.380 nan 0.000 0.523 14 A N -0.126 122.687 122.820 -0.011 0.000 2.286 14 A HA 0.526 4.846 4.320 -0.000 0.000 0.286 14 A C 0.267 177.856 177.584 0.010 0.000 1.097 14 A CA -0.501 51.523 52.037 -0.022 0.000 0.821 14 A CB 0.228 19.208 19.000 -0.033 0.000 1.076 14 A HN 0.702 nan 8.150 nan 0.000 0.490 15 S N -0.735 114.966 115.700 0.002 0.000 2.565 15 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 15 S C 1.331 175.949 174.600 0.029 0.000 1.309 15 S CA 0.177 58.379 58.200 0.003 0.000 1.043 15 S CB 0.483 63.667 63.200 -0.028 0.000 0.939 15 S HN 1.079 nan 8.310 nan 0.000 0.504 16 T N 2.205 116.772 114.554 0.021 0.000 3.037 16 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 16 T C 1.468 176.175 174.700 0.012 0.000 1.079 16 T CA 0.421 62.539 62.100 0.030 0.000 1.067 16 T CB -0.400 68.481 68.868 0.022 0.000 0.948 16 T HN 0.651 nan 8.240 nan 0.000 0.496 17 I N -1.177 119.388 120.570 -0.009 0.000 3.300 17 I HA 0.368 4.538 4.170 -0.000 0.000 0.279 17 I C 0.955 177.040 176.117 -0.054 0.000 1.172 17 I CA -0.405 60.880 61.300 -0.027 0.000 1.431 17 I CB -0.082 37.904 38.000 -0.022 0.000 1.240 17 I HN -0.110 nan 8.210 nan 0.000 0.453 18 K N 2.852 123.218 120.400 -0.058 0.000 2.326 18 K HA 0.016 4.335 4.320 -0.000 0.000 0.275 18 K C 0.029 176.547 176.600 -0.137 0.000 1.018 18 K CA -0.173 56.061 56.287 -0.088 0.000 0.962 18 K CB 0.414 32.865 32.500 -0.082 0.000 0.953 18 K HN 0.108 nan 8.250 nan 0.000 0.475 19 D N 2.877 123.157 120.400 -0.200 0.000 2.548 19 D HA -0.122 4.518 4.640 -0.000 0.000 0.231 19 D C -0.615 175.497 176.300 -0.313 0.000 1.142 19 D CA 0.403 54.180 54.000 -0.371 0.000 0.866 19 D CB 0.447 41.074 40.800 -0.288 0.000 1.190 19 D HN 0.259 nan 8.370 nan 0.000 0.469 20 Y N 0.875 121.145 120.300 -0.048 0.000 2.314 20 Y HA 0.404 4.953 4.550 -0.000 0.000 0.334 20 Y C -1.500 174.375 175.900 -0.041 0.000 1.266 20 Y CA -2.094 55.972 58.100 -0.058 0.000 1.391 20 Y CB -0.260 38.161 38.460 -0.064 0.000 1.306 20 Y HN 0.200 nan 8.280 nan 0.000 0.558 21 P HA 0.105 nan 4.420 nan 0.000 0.236 21 P C -0.977 176.315 177.300 -0.014 0.000 1.749 21 P CA -0.248 62.923 63.100 0.118 0.000 0.994 21 P CB -0.086 31.698 31.700 0.141 0.000 1.599 22 N N 2.774 121.434 118.700 -0.067 0.000 2.454 22 N HA 0.084 4.823 4.740 -0.000 0.000 0.254 22 N C -2.085 173.311 175.510 -0.190 0.000 1.228 22 N CA -0.899 52.031 53.050 -0.200 0.000 0.900 22 N CB 0.055 38.435 38.487 -0.179 0.000 1.089 22 N HN 0.260 nan 8.380 nan 0.000 0.449 23 P HA 0.005 nan 4.420 nan 0.000 0.272 23 P C -0.043 177.209 177.300 -0.079 0.000 1.230 23 P CA -0.311 62.702 63.100 -0.144 0.000 0.788 23 P CB 0.436 32.029 31.700 -0.179 0.000 0.949 24 S N 1.001 116.699 115.700 -0.003 0.000 2.566 24 S HA 0.037 4.507 4.470 -0.000 0.000 0.280 24 S C 1.557 176.166 174.600 0.015 0.000 1.343 24 S CA -0.303 57.901 58.200 0.006 0.000 1.036 24 S CB -0.438 62.777 63.200 0.025 0.000 0.866 24 S HN 0.346 nan 8.310 nan 0.000 0.526 25 I N 2.226 122.802 120.570 0.009 0.000 2.226 25 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 25 I C 2.848 178.997 176.117 0.053 0.000 1.100 25 I CA 1.596 62.909 61.300 0.022 0.000 1.374 25 I CB -0.757 37.250 38.000 0.012 0.000 1.057 25 I HN 0.923 nan 8.210 nan 0.000 0.413 26 S N 0.891 116.618 115.700 0.046 0.000 2.355 26 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 26 S C 2.288 176.937 174.600 0.083 0.000 1.031 26 S CA 1.027 59.257 58.200 0.050 0.000 0.993 26 S CB -1.257 61.959 63.200 0.028 0.000 0.859 26 S HN 0.682 nan 8.310 nan 0.000 0.453 27 C N 1.511 120.866 119.300 0.091 0.000 2.446 27 C HA 0.269 4.729 4.460 -0.000 0.000 0.279 27 C C 2.581 177.725 174.990 0.256 0.000 1.366 27 C CA 0.662 59.750 59.018 0.117 0.000 1.763 27 C CB -1.267 26.498 27.740 0.042 0.000 1.929 27 C HN 0.666 nan 8.230 nan 0.000 0.509 28 K N 1.051 121.615 120.400 0.274 0.000 2.002 28 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 28 K C 2.549 179.372 176.600 0.371 0.000 1.048 28 K CA 1.709 58.217 56.287 0.369 0.000 0.930 28 K CB -0.370 32.224 32.500 0.156 0.000 0.714 28 K HN 0.373 nan 8.250 nan 0.000 0.438 29 R N 0.902 121.546 120.500 0.240 0.000 2.096 29 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 29 R C 1.960 178.426 176.300 0.276 0.000 1.139 29 R CA 2.013 58.247 56.100 0.224 0.000 0.952 29 R CB -0.987 29.393 30.300 0.135 0.000 0.854 29 R HN 0.356 nan 8.270 nan 0.000 0.436 30 A N -0.268 122.690 122.820 0.231 0.000 1.865 30 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 30 A C 2.255 180.045 177.584 0.343 0.000 1.191 30 A CA 1.633 53.804 52.037 0.223 0.000 0.623 30 A CB -1.025 18.059 19.000 0.140 0.000 0.826 30 A HN 0.522 nan 8.150 nan 0.000 0.444 31 F N 0.856 120.942 119.950 0.226 0.000 2.102 31 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 31 F C 2.250 178.197 175.800 0.245 0.000 1.105 31 F CA 2.299 60.444 58.000 0.242 0.000 1.239 31 F CB -0.243 38.980 39.000 0.372 0.000 0.991 31 F HN 0.356 nan 8.300 nan 0.000 0.474 32 E N -0.934 119.480 120.200 0.358 0.000 2.106 32 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 32 E C 1.920 178.571 176.600 0.085 0.000 0.984 32 E CA 1.355 57.857 56.400 0.170 0.000 0.806 32 E CB -0.610 29.256 29.700 0.276 0.000 0.750 32 E HN 0.705 nan 8.360 nan 0.000 0.458 33 W N 1.770 123.077 121.300 0.012 0.000 2.358 33 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 33 W C 2.180 178.662 176.519 -0.062 0.000 1.208 33 W CA 2.019 59.358 57.345 -0.009 0.000 1.274 33 W CB -0.270 29.204 29.460 0.023 0.000 1.138 33 W HN -0.105 nan 8.180 nan 0.000 0.515 34 T N 1.670 116.363 114.554 0.232 0.000 2.684 34 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 34 T C 1.877 176.381 174.700 -0.327 0.000 1.036 34 T CA 1.925 64.019 62.100 -0.010 0.000 1.148 34 T CB -0.668 68.248 68.868 0.081 0.000 0.863 34 T HN 0.158 nan 8.240 nan 0.000 0.436 35 L N 0.524 121.528 121.223 -0.364 0.000 2.046 35 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 35 L C 2.729 179.405 176.870 -0.323 0.000 1.077 35 L CA 1.499 56.116 54.840 -0.370 0.000 0.747 35 L CB -0.589 41.236 42.059 -0.390 0.000 0.896 35 L HN 0.365 nan 8.230 nan 0.000 0.432 36 E N -0.076 119.929 120.200 -0.324 0.000 2.028 36 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 36 E C 2.082 178.430 176.600 -0.421 0.000 0.988 36 E CA 0.986 57.197 56.400 -0.314 0.000 0.799 36 E CB 0.130 29.666 29.700 -0.273 0.000 0.755 36 E HN 0.283 nan 8.360 nan 0.000 0.447 37 K N -0.170 119.809 120.400 -0.701 0.000 2.308 37 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 37 K C 1.906 178.170 176.600 -0.560 0.000 1.049 37 K CA 0.432 56.273 56.287 -0.743 0.000 0.991 37 K CB 0.488 32.223 32.500 -1.276 0.000 0.836 37 K HN 0.125 nan 8.250 nan 0.000 0.500 38 I N 0.161 120.388 120.570 -0.572 0.000 2.900 38 I HA -0.054 4.116 4.170 -0.000 0.000 0.251 38 I C 2.266 178.028 176.117 -0.593 0.000 1.102 38 I CA 0.581 61.609 61.300 -0.453 0.000 1.457 38 I CB -1.029 36.770 38.000 -0.334 0.000 1.285 38 I HN -0.267 nan 8.210 nan 0.000 0.459 39 V N 0.849 120.358 119.914 -0.675 0.000 2.358 39 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 39 V C 1.532 177.497 176.094 -0.215 0.000 1.047 39 V CA 1.009 62.946 62.300 -0.605 0.000 1.035 39 V CB -0.577 31.003 31.823 -0.405 0.000 0.658 39 V HN 0.445 nan 8.190 nan 0.000 0.452 40 R N 0.127 120.495 120.500 -0.220 0.000 3.794 40 R HA -0.289 4.051 4.340 -0.000 0.000 0.485 40 R C 1.727 177.984 176.300 -0.071 0.000 0.241 40 R CA 1.518 57.538 56.100 -0.135 0.000 1.522 40 R CB -1.865 28.377 30.300 -0.097 0.000 0.988 40 R HN 0.579 nan 8.270 nan 0.000 0.570 41 S N 0.956 116.636 115.700 -0.034 0.000 2.603 41 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 41 S C 0.512 175.126 174.600 0.022 0.000 0.967 41 S CA 0.229 58.422 58.200 -0.012 0.000 0.920 41 S CB -0.065 63.127 63.200 -0.013 0.000 0.773 41 S HN 0.421 nan 8.310 nan 0.000 0.529 42 N N 3.324 122.061 118.700 0.062 0.000 3.245 42 N HA 0.079 4.819 4.740 -0.000 0.000 0.296 42 N C 0.870 176.486 175.510 0.176 0.000 1.254 42 N CA 0.626 53.745 53.050 0.116 0.000 1.190 42 N CB 0.715 39.300 38.487 0.162 0.000 1.460 42 N HN 0.664 nan 8.380 nan 0.000 0.538 43 T N -3.607 111.007 114.554 0.101 0.000 3.035 43 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 43 T C 1.608 176.370 174.700 0.103 0.000 1.109 43 T CA 0.552 62.714 62.100 0.102 0.000 1.119 43 T CB 0.094 68.986 68.868 0.040 0.000 0.900 43 T HN 0.051 nan 8.240 nan 0.000 0.503 44 S N 1.449 117.190 115.700 0.068 0.000 2.528 44 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 44 S C 0.968 175.564 174.600 -0.007 0.000 0.985 44 S CA 0.263 58.481 58.200 0.030 0.000 0.914 44 S CB -0.135 63.070 63.200 0.007 0.000 0.776 44 S HN 0.555 nan 8.310 nan 0.000 0.526 45 D N -0.003 120.384 120.400 -0.022 0.000 2.349 45 D HA 0.222 4.862 4.640 -0.000 0.000 0.215 45 D C -0.395 175.541 176.300 -0.606 0.000 1.016 45 D CA 0.516 54.342 54.000 -0.290 0.000 0.870 45 D CB 0.294 40.882 40.800 -0.354 0.000 0.917 45 D HN 0.248 nan 8.370 nan 0.000 0.524 46 F N -0.047 119.920 119.950 0.029 0.000 2.599 46 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 46 F C -0.126 175.692 175.800 0.029 0.000 1.076 46 F CA -1.256 56.767 58.000 0.038 0.000 0.937 46 F CB 1.917 40.939 39.000 0.037 0.000 1.282 46 F HN -0.526 nan 8.300 nan 0.000 0.460 47 K N 2.866 123.398 120.400 0.220 0.000 2.541 47 K HA 0.564 4.884 4.320 -0.000 0.000 0.250 47 K C -1.724 174.957 176.600 0.136 0.000 0.950 47 K CA -0.563 55.812 56.287 0.146 0.000 0.805 47 K CB 1.149 33.710 32.500 0.101 0.000 1.166 47 K HN 0.488 nan 8.250 nan 0.000 0.430 48 I N 5.918 126.568 120.570 0.133 0.000 2.342 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 48 I C -0.219 175.983 176.117 0.143 0.000 1.010 48 I CA -0.638 60.735 61.300 0.121 0.000 1.308 48 I CB 0.842 38.943 38.000 0.168 0.000 1.400 48 I HN 0.561 nan 8.210 nan 0.000 0.488 49 L N 7.236 128.528 121.223 0.115 0.000 2.295 49 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 49 L C -0.431 176.427 176.870 -0.019 0.000 1.018 49 L CA -0.457 54.491 54.840 0.181 0.000 0.841 49 L CB 0.949 43.183 42.059 0.290 0.000 1.218 49 L HN 0.349 nan 8.230 nan 0.000 0.424 50 L N 4.927 126.096 121.223 -0.089 0.000 2.257 50 L HA 0.446 4.786 4.340 -0.000 0.000 0.290 50 L C -0.459 176.046 176.870 -0.609 0.000 1.044 50 L CA -0.320 54.358 54.840 -0.270 0.000 0.810 50 L CB 1.502 43.469 42.059 -0.154 0.000 1.193 50 L HN 0.436 nan 8.230 nan 0.000 0.425 51 L N 3.891 124.737 121.223 -0.629 0.000 2.325 51 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 51 L C -0.728 175.911 176.870 -0.386 0.000 1.004 51 L CA -0.239 54.130 54.840 -0.785 0.000 0.823 51 L CB 1.230 42.860 42.059 -0.716 0.000 1.236 51 L HN 0.499 nan 8.230 nan 0.000 0.415 52 H N 3.765 122.594 119.070 -0.402 0.000 2.466 52 H HA 0.657 5.213 4.556 -0.000 0.000 0.338 52 H C -1.472 173.752 175.328 -0.174 0.000 1.091 52 H CA -0.675 55.234 56.048 -0.231 0.000 1.207 52 H CB 1.577 31.250 29.762 -0.148 0.000 1.466 52 H HN 0.421 nan 8.280 nan 0.000 0.493 53 V N 6.300 125.794 119.914 -0.700 0.000 2.383 53 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 53 V C 0.223 175.834 176.094 -0.806 0.000 1.036 53 V CA -0.634 61.324 62.300 -0.570 0.000 0.889 53 V CB 1.080 32.731 31.823 -0.287 0.000 0.985 53 V HN 0.789 nan 8.190 nan 0.000 0.459 54 Q N 3.330 122.827 119.800 -0.505 0.000 2.243 54 Q HA 0.563 4.903 4.340 -0.000 0.000 0.252 54 Q C -0.787 175.132 176.000 -0.136 0.000 0.909 54 Q CA -0.332 55.317 55.803 -0.258 0.000 0.922 54 Q CB 2.016 30.709 28.738 -0.075 0.000 1.215 54 Q HN 0.591 nan 8.270 nan 0.000 0.427 67 I N 2.388 122.763 120.570 -0.326 0.000 2.404 67 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 67 I C -1.182 174.632 176.117 -0.505 0.000 0.992 67 I CA -0.855 60.317 61.300 -0.213 0.000 1.149 67 I CB 1.291 39.227 38.000 -0.107 0.000 1.315 67 I HN 0.462 nan 8.210 nan 0.000 0.446 68 Y N 4.118 124.337 120.300 -0.136 0.000 2.328 68 Y HA 0.530 5.080 4.550 -0.000 0.000 0.336 68 Y C 0.605 176.451 175.900 -0.089 0.000 0.960 68 Y CA -0.636 57.315 58.100 -0.248 0.000 1.134 68 Y CB 1.954 40.116 38.460 -0.498 0.000 1.166 68 Y HN 0.632 nan 8.280 nan 0.000 0.464 69 A N 1.710 124.537 122.820 0.012 0.000 2.419 69 A HA 0.470 4.790 4.320 -0.000 0.000 0.233 69 A C 0.024 177.654 177.584 0.077 0.000 1.217 69 A CA 0.352 52.416 52.037 0.045 0.000 0.944 69 A CB 0.164 19.162 19.000 -0.004 0.000 1.025 69 A HN 0.557 nan 8.150 nan 0.000 0.524 70 S N -2.242 113.519 115.700 0.101 0.000 2.552 70 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 70 S C -2.808 171.920 174.600 0.212 0.000 1.150 70 S CA -0.886 57.387 58.200 0.121 0.000 0.849 70 S CB 1.245 64.482 63.200 0.061 0.000 1.113 70 S HN -0.130 nan 8.310 nan 0.000 0.458 71 P HA -0.097 nan 4.420 nan 0.000 0.217 71 P C 1.019 178.463 177.300 0.240 0.000 1.148 71 P CA 1.346 64.611 63.100 0.275 0.000 0.828 71 P CB -0.001 31.786 31.700 0.145 0.000 0.783 72 E N -0.462 119.819 120.200 0.135 0.000 2.130 72 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 72 E C 1.528 178.168 176.600 0.067 0.000 0.998 72 E CA 1.182 57.634 56.400 0.087 0.000 0.806 72 E CB -0.564 29.163 29.700 0.045 0.000 0.738 72 E HN 0.317 nan 8.360 nan 0.000 0.459 73 D N -0.222 120.194 120.400 0.027 0.000 2.218 73 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 73 D C 1.414 177.671 176.300 -0.070 0.000 0.976 73 D CA 0.889 54.834 54.000 -0.091 0.000 0.853 73 D CB -0.112 40.554 40.800 -0.222 0.000 0.939 73 D HN 0.201 nan 8.370 nan 0.000 0.481 74 F N 0.487 120.542 119.950 0.176 0.000 2.416 74 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 74 F C 2.467 178.317 175.800 0.083 0.000 1.099 74 F CA 0.243 58.327 58.000 0.139 0.000 1.427 74 F CB 0.117 39.152 39.000 0.059 0.000 1.079 74 F HN -0.223 nan 8.300 nan 0.000 0.536 75 R N 0.396 121.026 120.500 0.217 0.000 2.073 75 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 75 R C 0.618 176.970 176.300 0.087 0.000 1.134 75 R CA 1.178 57.354 56.100 0.127 0.000 0.952 75 R CB -0.589 29.767 30.300 0.093 0.000 0.850 75 R HN 0.139 nan 8.270 nan 0.000 0.433 86 L N 0.836 122.122 121.223 0.105 0.000 2.056 86 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 86 L C 2.477 179.471 176.870 0.206 0.000 1.078 86 L CA 1.363 56.305 54.840 0.169 0.000 0.749 86 L CB -0.566 41.619 42.059 0.211 0.000 0.901 86 L HN 0.304 nan 8.230 nan 0.000 0.433 87 H N -0.546 118.529 119.070 0.008 0.000 2.457 87 H HA -0.114 4.442 4.556 -0.000 0.000 0.294 87 H C 2.359 177.709 175.328 0.037 0.000 1.064 87 H CA 1.172 57.233 56.048 0.021 0.000 1.330 87 H CB 0.134 29.903 29.762 0.013 0.000 1.395 87 H HN 0.399 nan 8.280 nan 0.000 0.541 88 L N 0.536 121.838 121.223 0.131 0.000 2.027 88 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 88 L C 2.535 179.569 176.870 0.274 0.000 1.074 88 L CA 1.380 56.291 54.840 0.118 0.000 0.745 88 L CB -1.373 40.647 42.059 -0.066 0.000 0.898 88 L HN 0.121 nan 8.230 nan 0.000 0.433 89 L N -0.550 120.777 121.223 0.173 0.000 2.012 89 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 89 L C 2.606 179.589 176.870 0.188 0.000 1.073 89 L CA 2.287 57.237 54.840 0.183 0.000 0.748 89 L CB -1.103 41.021 42.059 0.109 0.000 0.891 89 L HN 0.694 nan 8.230 nan 0.000 0.431 90 E N -1.182 119.091 120.200 0.120 0.000 2.118 90 E HA -0.293 4.056 4.350 -0.000 0.000 0.195 90 E C 2.247 178.859 176.600 0.021 0.000 0.992 90 E CA 1.086 57.515 56.400 0.047 0.000 0.804 90 E CB -0.214 29.474 29.700 -0.021 0.000 0.741 90 E HN 0.392 nan 8.360 nan 0.000 0.458 91 F N 0.111 119.996 119.950 -0.108 0.000 2.091 91 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 91 F C 1.576 177.144 175.800 -0.388 0.000 1.103 91 F CA 1.746 59.571 58.000 -0.290 0.000 1.228 91 F CB -0.349 38.359 39.000 -0.487 0.000 0.984 91 F HN 0.019 nan 8.300 nan 0.000 0.477 92 F N -0.576 119.282 119.950 -0.154 0.000 2.293 92 F HA -0.076 4.451 4.527 0.000 0.000 0.297 92 F C 2.283 177.950 175.800 -0.222 0.000 1.089 92 F CA 1.021 58.761 58.000 -0.433 0.000 1.377 92 F CB -0.960 37.761 39.000 -0.465 0.000 1.051 92 F HN -0.217 nan 8.300 nan 0.000 0.511 93 V N 0.290 120.248 119.914 0.074 0.000 2.407 93 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 93 V C 1.929 178.048 176.094 0.042 0.000 1.055 93 V CA 1.938 64.291 62.300 0.089 0.000 1.049 93 V CB -0.668 31.204 31.823 0.082 0.000 0.662 93 V HN 0.294 nan 8.190 nan 0.000 0.455 94 N N 0.040 118.693 118.700 -0.078 0.000 2.142 94 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 94 N C 1.810 177.272 175.510 -0.080 0.000 1.023 94 N CA 0.924 53.913 53.050 -0.101 0.000 0.852 94 N CB -0.267 38.111 38.487 -0.181 0.000 0.998 94 N HN 0.294 nan 8.380 nan 0.000 0.424 95 K N 0.377 120.658 120.400 -0.199 0.000 2.063 95 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 95 K C 2.118 178.801 176.600 0.139 0.000 1.048 95 K CA 0.677 56.923 56.287 -0.067 0.000 0.928 95 K CB -0.822 31.642 32.500 -0.060 0.000 0.713 95 K HN 0.273 nan 8.250 nan 0.000 0.442 96 C N -0.445 118.991 119.300 0.226 0.000 2.446 96 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 96 C C 2.652 177.722 174.990 0.133 0.000 1.275 96 C CA 0.652 59.794 59.018 0.207 0.000 1.727 96 C CB -1.009 26.879 27.740 0.247 0.000 2.010 96 C HN 0.564 nan 8.230 nan 0.000 0.486 97 H N 0.883 119.979 119.070 0.044 0.000 2.387 97 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 97 H C 2.114 177.447 175.328 0.008 0.000 1.090 97 H CA 1.862 57.923 56.048 0.023 0.000 1.332 97 H CB -0.048 29.718 29.762 0.008 0.000 1.386 97 H HN 0.518 nan 8.280 nan 0.000 0.516 98 E N -0.158 120.115 120.200 0.122 0.000 2.077 98 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 98 E C 1.909 178.511 176.600 0.004 0.000 0.989 98 E CA 1.571 58.007 56.400 0.060 0.000 0.800 98 E CB -0.008 29.710 29.700 0.030 0.000 0.746 98 E HN 0.788 nan 8.360 nan 0.000 0.452 99 I N -4.184 116.386 120.570 0.000 0.000 3.883 99 I HA 0.381 4.551 4.170 -0.000 0.000 0.326 99 I C 1.069 177.167 176.117 -0.031 0.000 1.283 99 I CA 0.443 61.733 61.300 -0.018 0.000 1.161 99 I CB 0.655 38.643 38.000 -0.019 0.000 1.012 99 I HN 0.109 nan 8.210 nan 0.000 0.421 100 G N 1.716 110.483 108.800 -0.055 0.000 2.137 100 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 100 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 100 G C 0.047 174.932 174.900 -0.026 0.000 1.002 100 G CA 0.117 45.170 45.100 -0.079 0.000 0.702 100 G HN 0.336 nan 8.290 nan 0.000 0.515 101 V N 0.754 120.674 119.914 0.011 0.000 2.498 101 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 101 V C 1.461 177.597 176.094 0.069 0.000 1.048 101 V CA -0.247 62.082 62.300 0.049 0.000 0.967 101 V CB 1.242 33.102 31.823 0.061 0.000 0.988 101 V HN 0.798 nan 8.190 nan 0.000 0.473 102 G N 3.139 111.981 108.800 0.071 0.000 2.432 102 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 102 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 102 G C -0.040 174.930 174.900 0.115 0.000 1.291 102 G CA 0.369 45.519 45.100 0.083 0.000 0.863 102 G HN 1.299 nan 8.290 nan 0.000 0.560 103 C N 0.831 120.209 119.300 0.130 0.000 3.173 103 C HA 0.875 5.335 4.460 -0.000 0.000 0.310 103 C C -0.761 174.328 174.990 0.165 0.000 1.306 103 C CA -1.302 57.810 59.018 0.157 0.000 1.426 103 C CB 1.352 29.203 27.740 0.185 0.000 1.800 103 C HN 0.767 nan 8.230 nan 0.000 0.470 104 E N 0.435 120.761 120.200 0.209 0.000 2.272 104 E HA 0.735 5.085 4.350 -0.000 0.000 0.269 104 E C -0.711 176.109 176.600 0.367 0.000 0.877 104 E CA -0.320 56.239 56.400 0.265 0.000 0.755 104 E CB 2.256 32.104 29.700 0.247 0.000 1.192 104 E HN 1.130 nan 8.360 nan 0.000 0.422 105 A N 2.948 125.985 122.820 0.362 0.000 2.414 105 A HA 0.846 5.166 4.320 -0.000 0.000 0.306 105 A C -1.785 176.059 177.584 0.434 0.000 1.054 105 A CA -0.638 51.564 52.037 0.275 0.000 0.724 105 A CB 0.606 19.685 19.000 0.132 0.000 1.267 105 A HN 0.697 nan 8.150 nan 0.000 0.418 106 W N 0.623 121.953 121.300 0.050 0.000 2.937 106 W HA 0.759 5.419 4.660 -0.000 0.000 0.360 106 W C -2.222 174.333 176.519 0.059 0.000 1.215 106 W CA -0.919 56.456 57.345 0.050 0.000 1.183 106 W CB 0.481 29.962 29.460 0.035 0.000 1.458 106 W HN 0.532 nan 8.180 nan 0.000 0.574 107 I N 2.655 123.341 120.570 0.194 0.000 2.530 107 I HA 0.451 4.620 4.170 -0.000 0.000 0.297 107 I C -0.041 176.173 176.117 0.162 0.000 1.011 107 I CA -1.121 60.222 61.300 0.071 0.000 1.107 107 I CB 1.716 39.788 38.000 0.121 0.000 1.285 107 I HN 0.247 nan 8.210 nan 0.000 0.436 108 K N 2.865 123.286 120.400 0.035 0.000 2.400 108 K HA 0.668 4.988 4.320 -0.000 0.000 0.246 108 K C -0.981 175.603 176.600 -0.028 0.000 0.995 108 K CA -0.752 55.577 56.287 0.069 0.000 0.840 108 K CB 2.484 35.054 32.500 0.117 0.000 1.293 108 K HN 0.511 nan 8.250 nan 0.000 0.445 109 T N -0.098 114.450 114.554 -0.009 0.000 2.888 109 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 109 T C 0.107 174.781 174.700 -0.043 0.000 1.017 109 T CA -0.117 61.961 62.100 -0.038 0.000 1.022 109 T CB 1.658 70.517 68.868 -0.015 0.000 1.013 109 T HN 0.838 nan 8.240 nan 0.000 0.465 110 G N 1.767 110.529 108.800 -0.063 0.000 2.280 110 G HA2 0.068 4.028 3.960 -0.000 0.000 0.277 110 G HA3 0.068 4.028 3.960 -0.000 0.000 0.277 110 G C -1.450 173.398 174.900 -0.086 0.000 1.288 110 G CA -0.884 44.179 45.100 -0.062 0.000 1.075 110 G HN 0.801 nan 8.290 nan 0.000 0.480 111 D N 1.139 121.484 120.400 -0.092 0.000 2.358 111 D HA 0.517 5.157 4.640 -0.000 0.000 0.258 111 D C -0.653 175.561 176.300 -0.143 0.000 1.223 111 D CA -1.293 52.632 54.000 -0.124 0.000 0.886 111 D CB 1.436 42.148 40.800 -0.146 0.000 1.120 111 D HN 0.033 nan 8.370 nan 0.000 0.482 112 P HA -0.257 nan 4.420 nan 0.000 0.215 112 P C 1.108 178.329 177.300 -0.131 0.000 1.163 112 P CA 1.956 64.974 63.100 -0.137 0.000 0.894 112 P CB -0.029 31.598 31.700 -0.122 0.000 0.791 113 K N -0.813 119.461 120.400 -0.211 0.000 2.057 113 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 113 K C 1.754 178.236 176.600 -0.196 0.000 1.050 113 K CA 1.999 58.129 56.287 -0.262 0.000 0.935 113 K CB -0.986 31.120 32.500 -0.656 0.000 0.715 113 K HN -0.024 nan 8.250 nan 0.000 0.439 114 D N 0.962 121.195 120.400 -0.277 0.000 2.117 114 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 114 D C 1.989 178.297 176.300 0.013 0.000 0.982 114 D CA 0.834 54.785 54.000 -0.082 0.000 0.828 114 D CB 0.121 40.848 40.800 -0.121 0.000 0.967 114 D HN 0.068 nan 8.370 nan 0.000 0.464 115 V N 0.681 120.578 119.914 -0.028 0.000 2.307 115 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 115 V C 2.510 178.624 176.094 0.033 0.000 1.045 115 V CA 1.136 63.436 62.300 -0.000 0.000 1.024 115 V CB -0.378 31.424 31.823 -0.036 0.000 0.651 115 V HN 0.267 nan 8.190 nan 0.000 0.449 116 I N -0.471 120.111 120.570 0.020 0.000 2.151 116 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 116 I C 2.588 178.763 176.117 0.096 0.000 1.080 116 I CA 1.754 63.081 61.300 0.044 0.000 1.339 116 I CB -0.623 37.399 38.000 0.037 0.000 1.039 116 I HN 0.362 nan 8.210 nan 0.000 0.409 117 C N 0.175 119.558 119.300 0.138 0.000 2.446 117 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 117 C C 2.863 177.921 174.990 0.115 0.000 1.275 117 C CA 0.684 59.794 59.018 0.154 0.000 1.727 117 C CB -1.059 26.819 27.740 0.230 0.000 2.010 117 C HN 0.520 nan 8.230 nan 0.000 0.486 118 Q N 0.432 120.292 119.800 0.099 0.000 2.096 118 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 118 Q C 2.205 178.262 176.000 0.095 0.000 0.982 118 Q CA 1.347 57.199 55.803 0.082 0.000 0.850 118 Q CB -0.187 28.590 28.738 0.065 0.000 0.901 118 Q HN 0.648 nan 8.270 nan 0.000 0.422 119 E N 0.058 120.330 120.200 0.120 0.000 2.106 119 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 119 E C 2.199 178.895 176.600 0.159 0.000 0.984 119 E CA 0.773 57.276 56.400 0.173 0.000 0.806 119 E CB -0.101 29.740 29.700 0.235 0.000 0.750 119 E HN 0.188 nan 8.360 nan 0.000 0.458 120 V N 1.941 121.931 119.914 0.127 0.000 2.287 120 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 120 V C 2.264 178.414 176.094 0.094 0.000 1.053 120 V CA 1.894 64.261 62.300 0.111 0.000 1.027 120 V CB -0.428 31.456 31.823 0.101 0.000 0.646 120 V HN 0.236 nan 8.190 nan 0.000 0.447 121 K N -0.501 119.949 120.400 0.083 0.000 2.147 121 K HA -0.178 4.141 4.320 -0.000 0.000 0.205 121 K C 2.382 179.016 176.600 0.056 0.000 1.049 121 K CA 1.241 57.567 56.287 0.065 0.000 0.936 121 K CB -0.169 32.366 32.500 0.058 0.000 0.722 121 K HN 0.331 nan 8.250 nan 0.000 0.446 122 R N 0.573 121.111 120.500 0.063 0.000 2.066 122 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 122 R C 1.945 178.263 176.300 0.031 0.000 1.122 122 R CA 0.804 56.929 56.100 0.042 0.000 0.974 122 R CB 0.267 30.593 30.300 0.044 0.000 0.871 122 R HN -0.028 nan 8.270 nan 0.000 0.435 123 V N 1.061 121.012 119.914 0.061 0.000 3.174 123 V HA 0.047 4.167 4.120 -0.000 0.000 0.254 123 V C 0.227 176.357 176.094 0.060 0.000 1.120 123 V CA 0.128 62.458 62.300 0.050 0.000 1.114 123 V CB -0.251 31.643 31.823 0.119 0.000 0.756 123 V HN 0.365 nan 8.190 nan 0.000 0.467 124 R N -0.609 119.934 120.500 0.073 0.000 3.146 124 R HA -0.128 4.212 4.340 -0.000 0.000 0.250 124 R C -2.427 173.921 176.300 0.080 0.000 0.912 124 R CA 0.398 56.541 56.100 0.071 0.000 0.633 124 R CB -2.371 27.960 30.300 0.052 0.000 1.180 124 R HN 0.418 nan 8.270 nan 0.000 0.464 125 P HA 0.113 nan 4.420 nan 0.000 0.274 125 P C 0.524 177.893 177.300 0.115 0.000 1.246 125 P CA -0.345 62.809 63.100 0.090 0.000 0.795 125 P CB 0.705 32.446 31.700 0.067 0.000 1.006 126 D N 0.071 120.559 120.400 0.147 0.000 2.144 126 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 126 D C 0.775 177.305 176.300 0.383 0.000 0.978 126 D CA 1.643 55.787 54.000 0.241 0.000 0.833 126 D CB -0.011 40.965 40.800 0.293 0.000 0.961 126 D HN 0.517 nan 8.370 nan 0.000 0.470 127 F N -1.235 118.775 119.950 0.101 0.000 2.711 127 F HA 0.532 5.059 4.527 0.000 0.000 0.313 127 F C -1.697 174.158 175.800 0.093 0.000 1.141 127 F CA -1.670 56.385 58.000 0.092 0.000 0.941 127 F CB 1.305 40.361 39.000 0.093 0.000 1.349 127 F HN -0.282 nan 8.300 nan 0.000 0.464 128 L N 2.567 123.886 121.223 0.161 0.000 2.341 128 L HA 0.813 5.153 4.340 -0.000 0.000 0.278 128 L C -1.555 175.377 176.870 0.104 0.000 1.005 128 L CA -0.721 54.144 54.840 0.042 0.000 0.818 128 L CB 1.906 44.009 42.059 0.074 0.000 1.259 128 L HN 0.621 nan 8.230 nan 0.000 0.418 129 V N 5.846 125.772 119.914 0.019 0.000 2.370 129 V HA 0.637 4.757 4.120 -0.000 0.000 0.283 129 V C -0.300 175.820 176.094 0.044 0.000 1.023 129 V CA -0.426 61.920 62.300 0.078 0.000 0.857 129 V CB 1.564 33.438 31.823 0.084 0.000 0.985 129 V HN 0.686 nan 8.190 nan 0.000 0.443 130 V N 2.197 122.139 119.914 0.047 0.000 2.823 130 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 130 V C 0.485 176.590 176.094 0.020 0.000 1.072 130 V CA -0.420 61.897 62.300 0.028 0.000 0.937 130 V CB 1.422 33.264 31.823 0.032 0.000 1.013 130 V HN 0.823 nan 8.190 nan 0.000 0.430 131 G N 1.174 109.987 108.800 0.022 0.000 2.621 131 G HA2 0.542 4.502 3.960 -0.000 0.000 0.271 131 G HA3 0.542 4.502 3.960 -0.000 0.000 0.271 131 G C -0.280 174.622 174.900 0.003 0.000 1.236 131 G CA 0.056 45.164 45.100 0.014 0.000 0.958 131 G HN 1.448 nan 8.290 nan 0.000 0.512 132 S N -1.781 113.915 115.700 -0.006 0.000 2.562 132 S HA 0.342 4.811 4.470 -0.000 0.000 0.274 132 S C 0.699 175.295 174.600 -0.006 0.000 1.160 132 S CA -0.696 57.501 58.200 -0.006 0.000 0.933 132 S CB 1.441 64.630 63.200 -0.019 0.000 1.100 132 S HN 0.567 nan 8.310 nan 0.000 0.468 133 R N 2.436 122.937 120.500 0.001 0.000 2.275 133 R HA 0.224 4.563 4.340 -0.000 0.000 0.199 133 R C 1.370 177.668 176.300 -0.003 0.000 0.989 133 R CA 0.650 56.750 56.100 0.000 0.000 1.016 133 R CB -0.044 30.258 30.300 0.004 0.000 0.918 133 R HN 1.077 nan 8.270 nan 0.000 0.473 134 G N 1.596 110.393 108.800 -0.005 0.000 2.256 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.272 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.272 134 G C 0.112 175.011 174.900 -0.002 0.000 1.076 134 G CA -0.253 44.843 45.100 -0.007 0.000 0.882 134 G HN 0.260 nan 8.290 nan 0.000 0.497 135 L N 0.529 121.753 121.223 0.003 0.000 2.919 135 L HA 0.495 4.835 4.340 -0.000 0.000 0.242 135 L C 1.361 178.235 176.870 0.006 0.000 1.366 135 L CA 0.518 55.361 54.840 0.005 0.000 1.212 135 L CB -0.635 41.428 42.059 0.008 0.000 1.604 135 L HN 0.596 nan 8.230 nan 0.000 0.433 146 V N 3.283 123.224 119.914 0.045 0.000 2.270 146 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 146 V C 3.249 179.419 176.094 0.126 0.000 1.043 146 V CA 2.878 65.215 62.300 0.061 0.000 1.014 146 V CB -0.950 30.881 31.823 0.013 0.000 0.645 146 V HN 0.902 nan 8.190 nan 0.000 0.447 147 S N 1.012 116.762 115.700 0.084 0.000 2.383 147 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 147 S C 2.037 176.688 174.600 0.085 0.000 1.026 147 S CA 1.292 59.537 58.200 0.074 0.000 0.981 147 S CB -0.426 62.796 63.200 0.036 0.000 0.818 147 S HN 0.546 nan 8.310 nan 0.000 0.472 148 A N 0.687 123.562 122.820 0.093 0.000 1.968 148 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 148 A C 1.910 179.554 177.584 0.100 0.000 1.169 148 A CA 1.014 53.094 52.037 0.072 0.000 0.638 148 A CB -0.983 18.053 19.000 0.060 0.000 0.812 148 A HN 0.580 nan 8.150 nan 0.000 0.446 149 F N 0.204 120.182 119.950 0.046 0.000 2.102 149 F HA -0.228 4.300 4.527 0.000 0.000 0.298 149 F C 2.482 178.354 175.800 0.119 0.000 1.105 149 F CA 1.762 59.833 58.000 0.118 0.000 1.239 149 F CB -0.473 38.595 39.000 0.113 0.000 0.991 149 F HN 0.299 nan 8.300 nan 0.000 0.474 150 C N -0.473 118.981 119.300 0.256 0.000 2.436 150 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 150 C C 2.822 177.829 174.990 0.028 0.000 1.241 150 C CA 1.203 60.314 59.018 0.154 0.000 1.721 150 C CB -1.146 26.681 27.740 0.145 0.000 2.043 150 C HN 0.397 nan 8.230 nan 0.000 0.472 151 V N 0.865 120.781 119.914 0.004 0.000 2.324 151 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 151 V C 2.462 178.484 176.094 -0.119 0.000 1.060 151 V CA 2.194 64.472 62.300 -0.037 0.000 1.042 151 V CB -0.657 31.147 31.823 -0.033 0.000 0.650 151 V HN 0.575 nan 8.190 nan 0.000 0.450 152 K N -1.511 118.753 120.400 -0.228 0.000 2.062 152 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 152 K C 2.110 178.383 176.600 -0.545 0.000 1.051 152 K CA 1.311 57.326 56.287 -0.454 0.000 0.941 152 K CB -0.009 32.083 32.500 -0.681 0.000 0.719 152 K HN 0.574 nan 8.250 nan 0.000 0.440 153 H N -1.341 117.567 119.070 -0.270 0.000 2.788 153 H HA 0.264 4.820 4.556 -0.000 0.000 0.262 153 H C 0.143 175.405 175.328 -0.109 0.000 0.968 153 H CA 0.316 56.208 56.048 -0.261 0.000 1.218 153 H CB 0.237 29.683 29.762 -0.527 0.000 1.443 153 H HN 0.122 nan 8.280 nan 0.000 0.478 154 A N 1.875 124.724 122.820 0.048 0.000 2.561 154 A HA -0.040 4.280 4.320 -0.000 0.000 0.234 154 A C 0.671 178.288 177.584 0.056 0.000 1.055 154 A CA 0.178 52.259 52.037 0.074 0.000 0.756 154 A CB 0.103 19.153 19.000 0.082 0.000 0.986 154 A HN 0.390 nan 8.150 nan 0.000 0.505 155 E N 0.338 120.578 120.200 0.066 0.000 2.304 155 E HA 0.252 4.602 4.350 -0.000 0.000 0.212 155 E C -0.335 176.305 176.600 0.066 0.000 1.185 155 E CA -0.047 56.387 56.400 0.056 0.000 1.326 155 E CB -0.389 29.344 29.700 0.055 0.000 1.283 155 E HN 0.739 nan 8.360 nan 0.000 0.440 156 C N -2.636 116.709 119.300 0.076 0.000 3.285 156 C HA 0.507 4.967 4.460 -0.000 0.000 0.325 156 C C -2.959 172.095 174.990 0.108 0.000 1.304 156 C CA -2.518 56.560 59.018 0.100 0.000 1.319 156 C CB 0.993 28.807 27.740 0.123 0.000 1.640 156 C HN -0.003 nan 8.230 nan 0.000 0.477 157 P HA 0.290 nan 4.420 nan 0.000 0.264 157 P C -0.261 177.149 177.300 0.183 0.000 1.179 157 P CA 0.349 63.522 63.100 0.122 0.000 0.763 157 P CB 0.369 32.133 31.700 0.105 0.000 0.806 161 I N 2.849 123.321 120.570 -0.163 0.000 2.389 161 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 161 I C 0.242 176.269 176.117 -0.150 0.000 0.999 161 I CA -0.854 60.285 61.300 -0.267 0.000 1.129 161 I CB 1.943 39.744 38.000 -0.331 0.000 1.288 161 I HN 0.496 nan 8.210 nan 0.000 0.444 162 K N 5.506 125.815 120.400 -0.152 0.000 2.095 162 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 162 K C -0.307 176.256 176.600 -0.060 0.000 0.977 162 K CA -0.893 55.346 56.287 -0.081 0.000 0.900 162 K CB 1.302 33.761 32.500 -0.068 0.000 1.060 162 K HN 0.459 nan 8.250 nan 0.000 0.449 163 R N 1.245 121.731 120.500 -0.023 0.000 2.641 163 R HA 0.100 4.440 4.340 -0.000 0.000 0.269 163 R C 0.006 176.307 176.300 0.003 0.000 1.074 163 R CA -0.655 55.445 56.100 0.001 0.000 1.133 163 R CB 0.202 30.508 30.300 0.010 0.000 1.029 163 R HN 0.476 nan 8.270 nan 0.000 0.488 164 N N 0.576 119.290 118.700 0.022 0.000 2.416 164 N HA -0.030 4.710 4.740 -0.000 0.000 0.246 164 N C 0.812 176.332 175.510 0.017 0.000 1.260 164 N CA 0.338 53.404 53.050 0.026 0.000 0.897 164 N CB 0.757 39.269 38.487 0.042 0.000 1.110 164 N HN 0.704 nan 8.380 nan 0.000 0.439 165 A N 1.394 124.223 122.820 0.014 0.000 1.978 165 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 165 A C 1.530 179.122 177.584 0.012 0.000 1.170 165 A CA 1.827 53.870 52.037 0.010 0.000 0.636 165 A CB -0.439 18.566 19.000 0.009 0.000 0.810 165 A HN 0.852 nan 8.150 nan 0.000 0.448 166 D N 0.108 120.518 120.400 0.017 0.000 2.347 166 D HA -0.157 4.483 4.640 -0.000 0.000 0.215 166 D C 1.171 177.480 176.300 0.016 0.000 0.976 166 D CA 1.247 55.257 54.000 0.016 0.000 0.884 166 D CB -0.341 40.471 40.800 0.020 0.000 0.915 166 D HN 0.802 nan 8.370 nan 0.000 0.526 167 E N -0.298 119.913 120.200 0.018 0.000 2.562 167 E HA 0.100 4.450 4.350 -0.000 0.000 0.214 167 E C -0.195 176.412 176.600 0.012 0.000 0.979 167 E CA -0.408 56.002 56.400 0.017 0.000 1.002 167 E CB 0.080 29.796 29.700 0.026 0.000 1.048 167 E HN -0.164 nan 8.360 nan 0.000 0.488 168 T N 4.124 118.684 114.554 0.009 0.000 2.761 168 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 168 T C -2.285 172.417 174.700 0.003 0.000 0.934 168 T CA -1.219 60.884 62.100 0.006 0.000 1.091 168 T CB 1.050 69.921 68.868 0.004 0.000 0.896 168 T HN 0.122 nan 8.240 nan 0.000 0.515 169 P HA 0.172 nan 4.420 nan 0.000 0.272 169 P C 0.914 178.213 177.300 -0.001 0.000 1.230 169 P CA -0.474 62.625 63.100 -0.001 0.000 0.788 169 P CB 0.504 32.202 31.700 -0.003 0.000 0.949 170 S N -0.767 114.932 115.700 -0.002 0.000 2.402 170 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 170 S C 0.781 175.380 174.600 -0.001 0.000 1.030 170 S CA 1.100 59.299 58.200 -0.002 0.000 1.003 170 S CB -0.654 62.545 63.200 -0.002 0.000 0.813 170 S HN 0.586 nan 8.310 nan 0.000 0.477 171 D N 2.332 122.731 120.400 -0.002 0.000 2.412 171 D HA 0.351 4.991 4.640 -0.000 0.000 0.224 171 D C -2.129 174.171 176.300 -0.001 0.000 1.093 171 D CA -2.546 51.453 54.000 -0.001 0.000 0.850 171 D CB 1.716 42.515 40.800 -0.002 0.000 1.046 171 D HN -0.023 nan 8.370 nan 0.000 0.507 172 P HA -0.061 nan 4.420 nan 0.000 0.220 172 P C 0.959 178.260 177.300 0.001 0.000 1.148 172 P CA 0.835 63.935 63.100 0.001 0.000 0.803 172 P CB 0.277 31.977 31.700 0.000 0.000 0.782 173 A N -0.746 122.075 122.820 0.001 0.000 2.015 173 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 173 A C 0.966 178.552 177.584 0.003 0.000 1.163 173 A CA 0.991 53.029 52.037 0.002 0.000 0.646 173 A CB -0.963 18.038 19.000 0.002 0.000 0.806 173 A HN 0.112 nan 8.150 nan 0.000 0.448 174 D N 0.590 120.991 120.400 0.001 0.000 2.389 174 D HA 0.397 5.037 4.640 -0.000 0.000 0.247 174 D C -0.636 175.665 176.300 0.002 0.000 1.128 174 D CA 0.303 54.303 54.000 0.001 0.000 0.884 174 D CB 1.212 42.011 40.800 -0.002 0.000 1.194 174 D HN 0.255 nan 8.370 nan 0.000 0.441 175 D N 0.000 120.402 120.400 0.003 0.000 6.856 175 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 175 D CA 0.000 54.002 54.000 0.004 0.000 0.868 175 D CB 0.000 40.806 40.800 0.009 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683