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 1afc_1_E DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.599 176.600 -0.002 0.000 0.988 10 K CA 0.000 56.287 56.287 0.000 0.000 0.838 10 K CB 0.000 32.504 32.500 0.007 0.000 1.064 11 P HA 0.267 nan 4.420 nan 0.000 0.265 11 P C -0.511 176.784 177.300 -0.009 0.000 1.187 11 P CA 0.076 63.167 63.100 -0.016 0.000 0.766 11 P CB 0.769 32.455 31.700 -0.025 0.000 0.820 12 K N 1.395 121.793 120.400 -0.003 0.000 2.279 12 K HA 0.645 4.965 4.320 0.000 0.000 0.238 12 K C -0.755 175.858 176.600 0.023 0.000 1.084 12 K CA -0.993 55.304 56.287 0.016 0.000 0.885 12 K CB 0.556 33.077 32.500 0.034 0.000 1.319 12 K HN 0.211 nan 8.250 nan 0.000 0.494 13 L N 1.684 122.951 121.223 0.073 0.000 2.372 13 L HA 0.305 4.645 4.340 0.000 0.000 0.273 13 L C -1.018 176.034 176.870 0.304 0.000 0.989 13 L CA -0.539 54.388 54.840 0.145 0.000 0.841 13 L CB 1.054 43.167 42.059 0.090 0.000 1.225 13 L HN 0.317 nan 8.230 nan 0.000 0.414 14 L N 4.760 126.166 121.223 0.306 0.000 2.401 14 L HA 0.174 4.514 4.340 0.000 0.000 0.283 14 L C -0.573 176.584 176.870 0.477 0.000 1.151 14 L CA -0.061 54.988 54.840 0.349 0.000 0.942 14 L CB -0.530 41.633 42.059 0.173 0.000 1.283 14 L HN 0.387 nan 8.230 nan 0.000 0.442 15 Y N 3.783 124.238 120.300 0.258 0.000 2.674 15 Y HA 0.102 4.652 4.550 0.000 0.000 0.354 15 Y C 0.416 176.248 175.900 -0.113 0.000 1.089 15 Y CA -0.332 57.741 58.100 -0.045 0.000 1.444 15 Y CB 0.248 38.680 38.460 -0.047 0.000 1.187 15 Y HN 0.634 nan 8.280 nan 0.000 0.523 16 C N 5.785 124.666 119.300 -0.699 0.000 2.435 16 C HA 0.263 4.723 4.460 0.000 0.000 0.375 16 C C 1.853 176.337 174.990 -0.844 0.000 1.281 16 C CA 0.345 58.834 59.018 -0.882 0.000 1.963 16 C CB -0.293 26.793 27.740 -1.090 0.000 2.490 16 C HN 1.028 nan 8.230 nan 0.000 0.557 17 S N 4.602 120.029 115.700 -0.455 0.000 2.500 17 S HA -0.137 4.333 4.470 0.000 0.000 0.239 17 S C 1.505 175.924 174.600 -0.301 0.000 0.989 17 S CA 1.595 59.627 58.200 -0.281 0.000 0.951 17 S CB -0.566 62.571 63.200 -0.104 0.000 0.759 17 S HN 0.916 nan 8.310 nan 0.000 0.523 18 N N 2.069 120.577 118.700 -0.319 0.000 2.006 18 N HA -0.023 4.717 4.740 0.000 0.000 0.193 18 N C 1.518 176.936 175.510 -0.152 0.000 1.090 18 N CA 1.997 54.939 53.050 -0.180 0.000 0.883 18 N CB -1.130 37.295 38.487 -0.103 0.000 1.063 18 N HN 0.476 nan 8.380 nan 0.000 0.430 19 G N -2.328 106.415 108.800 -0.094 0.000 3.434 19 G HA2 0.388 4.348 3.960 0.000 0.000 0.258 19 G HA3 0.388 4.348 3.960 0.000 0.000 0.258 19 G C 0.439 175.022 174.900 -0.530 0.000 1.128 19 G CA 0.319 45.243 45.100 -0.293 0.000 0.792 19 G HN 0.751 nan 8.290 nan 0.000 0.539 20 G N -0.671 107.819 108.800 -0.516 0.000 2.248 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 20 G C -0.147 174.393 174.900 -0.600 0.000 1.085 20 G CA -0.231 44.555 45.100 -0.523 0.000 0.845 20 G HN 0.352 nan 8.290 nan 0.000 0.494 21 Y N -1.315 118.700 120.300 -0.474 0.000 2.432 21 Y HA 0.774 5.324 4.550 0.000 0.000 0.322 21 Y C 0.487 176.130 175.900 -0.427 0.000 1.246 21 Y CA -1.265 56.652 58.100 -0.305 0.000 1.268 21 Y CB 0.999 39.357 38.460 -0.170 0.000 1.276 21 Y HN 0.099 nan 8.280 nan 0.000 0.499 22 F N 1.529 121.615 119.950 0.227 0.000 2.482 22 F HA 0.357 4.884 4.527 0.000 0.000 0.331 22 F C -0.482 175.415 175.800 0.162 0.000 1.115 22 F CA -0.999 57.109 58.000 0.179 0.000 0.955 22 F CB 1.229 40.326 39.000 0.162 0.000 1.136 22 F HN 0.188 nan 8.300 nan 0.000 0.452 23 L N 5.192 126.618 121.223 0.338 0.000 2.540 23 L HA 0.177 4.517 4.340 0.000 0.000 0.276 23 L C 0.016 176.963 176.870 0.129 0.000 1.212 23 L CA 0.659 55.621 54.840 0.202 0.000 0.893 23 L CB -0.024 42.098 42.059 0.104 0.000 1.138 23 L HN 0.636 nan 8.230 nan 0.000 0.491 24 R N 6.153 126.696 120.500 0.071 0.000 2.628 24 R HA 0.547 4.887 4.340 0.000 0.000 0.288 24 R C -1.635 174.653 176.300 -0.021 0.000 0.980 24 R CA -0.689 55.437 56.100 0.043 0.000 0.891 24 R CB 1.220 31.568 30.300 0.079 0.000 1.188 24 R HN 0.724 nan 8.270 nan 0.000 0.450 25 I N 5.876 126.404 120.570 -0.070 0.000 2.389 25 I HA 0.273 4.444 4.170 0.000 0.000 0.288 25 I C -0.041 175.943 176.117 -0.222 0.000 0.999 25 I CA -0.928 60.307 61.300 -0.108 0.000 1.129 25 I CB 1.613 39.553 38.000 -0.100 0.000 1.288 25 I HN 0.306 nan 8.210 nan 0.000 0.444 26 L N 7.722 128.836 121.223 -0.182 0.000 2.448 26 L HA 0.424 4.764 4.340 0.000 0.000 0.258 26 L C -1.500 175.256 176.870 -0.189 0.000 1.104 26 L CA -1.903 52.778 54.840 -0.265 0.000 0.800 26 L CB 0.067 42.060 42.059 -0.110 0.000 1.241 26 L HN 0.238 nan 8.230 nan 0.000 0.472 27 P HA -0.076 nan 4.420 nan 0.000 0.220 27 P C 0.710 178.007 177.300 -0.005 0.000 1.152 27 P CA 0.816 63.885 63.100 -0.051 0.000 0.812 27 P CB 0.120 31.823 31.700 0.007 0.000 0.792 28 D N -0.564 119.835 120.400 -0.002 0.000 2.354 28 D HA -0.072 4.568 4.640 0.000 0.000 0.216 28 D C 1.299 177.618 176.300 0.031 0.000 0.970 28 D CA 1.245 55.254 54.000 0.016 0.000 0.905 28 D CB -1.202 39.605 40.800 0.012 0.000 0.903 28 D HN 0.245 nan 8.370 nan 0.000 0.508 29 G N -0.587 108.227 108.800 0.024 0.000 2.203 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 29 G C 0.081 175.023 174.900 0.071 0.000 1.058 29 G CA 0.164 45.303 45.100 0.065 0.000 0.781 29 G HN 0.487 nan 8.290 nan 0.000 0.496 30 T N -0.063 114.505 114.554 0.022 0.000 2.882 30 T HA 0.549 4.900 4.350 0.000 0.000 0.287 30 T C 0.245 174.950 174.700 0.008 0.000 0.992 30 T CA -0.126 61.988 62.100 0.023 0.000 1.076 30 T CB 1.780 70.650 68.868 0.003 0.000 0.961 30 T HN 0.512 nan 8.240 nan 0.000 0.490 31 V N 5.999 125.924 119.914 0.017 0.000 2.376 31 V HA 0.455 4.575 4.120 0.000 0.000 0.287 31 V C -0.332 175.753 176.094 -0.015 0.000 1.015 31 V CA -0.734 61.561 62.300 -0.008 0.000 0.834 31 V CB 1.438 33.254 31.823 -0.013 0.000 1.001 31 V HN 1.022 nan 8.190 nan 0.000 0.428 32 D N 3.652 124.039 120.400 -0.023 0.000 2.989 32 D HA 0.666 5.306 4.640 0.000 0.000 0.284 32 D C -0.104 176.170 176.300 -0.044 0.000 1.212 32 D CA -0.469 53.503 54.000 -0.047 0.000 1.055 32 D CB 1.934 42.700 40.800 -0.056 0.000 1.351 32 D HN 0.592 nan 8.370 nan 0.000 0.611 33 G N -1.608 107.117 108.800 -0.125 0.000 2.571 33 G HA2 0.516 4.476 3.960 0.000 0.000 0.304 33 G HA3 0.516 4.476 3.960 0.000 0.000 0.304 33 G C -1.411 173.522 174.900 0.055 0.000 1.314 33 G CA -0.534 44.526 45.100 -0.068 0.000 0.975 33 G HN 0.506 nan 8.290 nan 0.000 0.485 34 T N -0.284 114.448 114.554 0.296 0.000 2.916 34 T HA 0.392 4.742 4.350 0.000 0.000 0.298 34 T C 0.589 175.558 174.700 0.448 0.000 1.031 34 T CA -0.686 61.632 62.100 0.363 0.000 0.993 34 T CB 1.373 70.384 68.868 0.239 0.000 1.045 34 T HN 0.392 nan 8.240 nan 0.000 0.454 35 K N 2.017 122.618 120.400 0.335 0.000 2.487 35 K HA 0.094 4.414 4.320 0.000 0.000 0.192 35 K C 0.072 176.855 176.600 0.305 0.000 1.027 35 K CA -0.178 56.231 56.287 0.202 0.000 1.054 35 K CB 0.187 32.678 32.500 -0.015 0.000 0.824 35 K HN 0.437 nan 8.250 nan 0.000 0.510 36 D N 1.811 122.378 120.400 0.279 0.000 2.339 36 D HA 0.020 4.660 4.640 0.000 0.000 0.256 36 D C 0.653 177.034 176.300 0.135 0.000 1.214 36 D CA 0.041 54.149 54.000 0.181 0.000 0.877 36 D CB 0.752 41.626 40.800 0.122 0.000 1.111 36 D HN -0.116 nan 8.370 nan 0.000 0.478 37 R N 1.833 122.374 120.500 0.068 0.000 2.339 37 R HA -0.044 4.296 4.340 0.000 0.000 0.199 37 R C 0.878 177.081 176.300 -0.162 0.000 1.018 37 R CA 0.475 56.490 56.100 -0.142 0.000 1.036 37 R CB 0.122 30.384 30.300 -0.062 0.000 0.899 37 R HN 0.413 nan 8.270 nan 0.000 0.473 38 S N -0.834 114.823 115.700 -0.072 0.000 2.754 38 S HA 0.025 4.495 4.470 0.000 0.000 0.247 38 S C -0.129 174.437 174.600 -0.056 0.000 1.031 38 S CA -0.727 57.430 58.200 -0.073 0.000 1.014 38 S CB 0.344 63.517 63.200 -0.046 0.000 0.918 38 S HN 0.037 nan 8.310 nan 0.000 0.519 39 D N 2.683 123.062 120.400 -0.035 0.000 2.363 39 D HA 0.177 4.817 4.640 0.000 0.000 0.263 39 D C 0.523 176.811 176.300 -0.021 0.000 1.258 39 D CA 0.414 54.414 54.000 -0.001 0.000 0.907 39 D CB 1.047 41.889 40.800 0.071 0.000 1.107 39 D HN 0.579 nan 8.370 nan 0.000 0.495 40 Q N 4.033 123.778 119.800 -0.093 0.000 3.034 40 Q HA 0.004 4.344 4.340 0.000 0.000 0.249 40 Q C -0.137 175.795 176.000 -0.113 0.000 1.282 40 Q CA 0.425 56.139 55.803 -0.148 0.000 0.918 40 Q CB -0.528 28.050 28.738 -0.265 0.000 1.772 40 Q HN 0.648 nan 8.270 nan 0.000 0.498 41 H N -1.130 117.926 119.070 -0.023 0.000 2.532 41 H HA 0.007 4.563 4.556 0.000 0.000 0.173 41 H C 1.179 176.500 175.328 -0.012 0.000 1.048 41 H CA 0.702 56.742 56.048 -0.014 0.000 0.784 41 H CB -0.091 29.672 29.762 0.001 0.000 0.852 41 H HN 0.642 nan 8.280 nan 0.000 0.537 42 I N -0.096 120.540 120.570 0.110 0.000 3.812 42 I HA 0.196 4.366 4.170 0.000 0.000 0.320 42 I C -0.478 175.647 176.117 0.013 0.000 1.276 42 I CA 0.063 61.401 61.300 0.064 0.000 1.164 42 I CB 0.006 38.035 38.000 0.048 0.000 1.009 42 I HN -0.128 nan 8.210 nan 0.000 0.431 43 Q N 2.286 122.088 119.800 0.002 0.000 2.503 43 Q HA 0.469 4.809 4.340 0.000 0.000 0.227 43 Q C -0.747 175.237 176.000 -0.026 0.000 1.109 43 Q CA -0.344 55.446 55.803 -0.022 0.000 0.922 43 Q CB 1.101 29.820 28.738 -0.032 0.000 1.249 43 Q HN 0.198 nan 8.270 nan 0.000 0.530 44 L N 1.485 122.689 121.223 -0.033 0.000 2.479 44 L HA 0.566 4.906 4.340 0.000 0.000 0.249 44 L C 0.531 177.370 176.870 -0.052 0.000 1.178 44 L CA 0.045 54.849 54.840 -0.060 0.000 0.811 44 L CB 0.148 42.157 42.059 -0.082 0.000 1.187 44 L HN 0.657 nan 8.230 nan 0.000 0.480 45 Q N 1.537 121.298 119.800 -0.065 0.000 2.394 45 Q HA 0.480 4.820 4.340 0.000 0.000 0.261 45 Q C -0.687 175.305 176.000 -0.013 0.000 1.023 45 Q CA -0.460 55.319 55.803 -0.041 0.000 0.720 45 Q CB 0.851 29.555 28.738 -0.056 0.000 1.241 45 Q HN 0.522 nan 8.270 nan 0.000 0.483 46 L N 0.865 122.096 121.223 0.014 0.000 2.473 46 L HA 0.732 5.072 4.340 0.000 0.000 0.268 46 L C 0.547 177.470 176.870 0.089 0.000 1.215 46 L CA 0.171 55.048 54.840 0.061 0.000 0.823 46 L CB 1.287 43.395 42.059 0.082 0.000 1.099 46 L HN 0.982 nan 8.230 nan 0.000 0.483 47 A N 2.117 125.026 122.820 0.148 0.000 2.599 47 A HA 0.534 4.854 4.320 0.000 0.000 0.300 47 A C -0.122 177.568 177.584 0.177 0.000 1.151 47 A CA -0.356 51.761 52.037 0.133 0.000 0.883 47 A CB 0.422 19.486 19.000 0.108 0.000 1.480 47 A HN 0.752 nan 8.150 nan 0.000 0.401 48 A N 1.330 124.231 122.820 0.135 0.000 2.553 48 A HA 0.318 4.638 4.320 0.000 0.000 0.258 48 A C 1.075 178.732 177.584 0.123 0.000 1.069 48 A CA 0.902 53.018 52.037 0.132 0.000 0.767 48 A CB 0.066 19.117 19.000 0.085 0.000 0.997 48 A HN 0.911 nan 8.150 nan 0.000 0.512 49 E N 2.403 122.702 120.200 0.166 0.000 2.060 49 E HA 0.008 4.358 4.350 0.000 0.000 0.189 49 E C 1.450 178.096 176.600 0.078 0.000 0.974 49 E CA 1.308 57.788 56.400 0.132 0.000 0.808 49 E CB 0.120 29.963 29.700 0.238 0.000 0.768 49 E HN 0.853 nan 8.360 nan 0.000 0.453 50 S N 0.363 116.107 115.700 0.074 0.000 3.896 50 S HA 0.617 5.087 4.470 0.000 0.000 0.187 50 S C 0.244 174.868 174.600 0.040 0.000 1.007 50 S CA 0.283 58.509 58.200 0.043 0.000 1.499 50 S CB 0.099 63.319 63.200 0.032 0.000 0.986 50 S HN 0.228 nan 8.310 nan 0.000 0.827 51 I N -0.112 120.475 120.570 0.029 0.000 2.468 51 I HA 0.705 4.875 4.170 0.000 0.000 0.285 51 I C 1.075 177.204 176.117 0.019 0.000 1.039 51 I CA 0.027 61.341 61.300 0.025 0.000 1.074 51 I CB 0.138 38.147 38.000 0.014 0.000 1.228 51 I HN 2.120 nan 8.210 nan 0.000 0.436 52 G N 3.393 112.209 108.800 0.026 0.000 2.162 52 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 52 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 52 G C 0.116 175.036 174.900 0.034 0.000 0.976 52 G CA 0.545 45.652 45.100 0.012 0.000 0.655 52 G HN 1.449 nan 8.290 nan 0.000 0.533 53 E N 0.178 120.413 120.200 0.058 0.000 2.141 53 E HA 0.570 4.920 4.350 0.000 0.000 0.259 53 E C 0.429 177.116 176.600 0.146 0.000 0.883 53 E CA -0.286 56.157 56.400 0.073 0.000 0.744 53 E CB 1.471 31.204 29.700 0.054 0.000 1.150 53 E HN 0.792 nan 8.360 nan 0.000 0.420 54 V N 1.376 121.402 119.914 0.187 0.000 3.184 54 V HA 0.687 4.807 4.120 0.000 0.000 0.308 54 V C -1.336 174.958 176.094 0.333 0.000 1.243 54 V CA -0.660 61.816 62.300 0.294 0.000 1.058 54 V CB 1.342 33.328 31.823 0.273 0.000 1.183 54 V HN 0.520 nan 8.190 nan 0.000 0.471 55 Y N -0.233 120.173 120.300 0.177 0.000 2.396 55 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 55 Y C -0.511 175.464 175.900 0.126 0.000 1.034 55 Y CA -0.638 57.589 58.100 0.212 0.000 1.057 55 Y CB 2.017 40.632 38.460 0.258 0.000 1.220 55 Y HN 0.560 nan 8.280 nan 0.000 0.440 56 I N 4.718 125.403 120.570 0.192 0.000 2.306 56 I HA 0.319 4.489 4.170 0.000 0.000 0.288 56 I C -0.257 175.837 176.117 -0.038 0.000 1.036 56 I CA -0.408 60.883 61.300 -0.014 0.000 1.221 56 I CB 0.693 38.551 38.000 -0.236 0.000 1.385 56 I HN 0.425 nan 8.210 nan 0.000 0.472 57 K N 4.370 124.690 120.400 -0.133 0.000 2.166 57 K HA 0.532 4.853 4.320 0.000 0.000 0.245 57 K C -0.386 176.072 176.600 -0.236 0.000 0.967 57 K CA -0.627 55.457 56.287 -0.337 0.000 0.863 57 K CB 1.839 33.974 32.500 -0.607 0.000 1.107 57 K HN 0.375 nan 8.250 nan 0.000 0.436 58 S N 1.425 116.980 115.700 -0.241 0.000 2.422 58 S HA 0.052 4.523 4.470 0.000 0.000 0.283 58 S C 0.738 175.269 174.600 -0.114 0.000 1.163 58 S CA -0.414 57.705 58.200 -0.135 0.000 1.054 58 S CB 0.280 63.422 63.200 -0.097 0.000 0.967 58 S HN 0.712 nan 8.310 nan 0.000 0.499 59 T N 4.810 119.315 114.554 -0.081 0.000 2.699 59 T HA -0.119 4.231 4.350 0.000 0.000 0.268 59 T C 1.647 176.325 174.700 -0.036 0.000 1.036 59 T CA 1.505 63.567 62.100 -0.063 0.000 1.147 59 T CB -0.114 68.728 68.868 -0.043 0.000 0.862 59 T HN 0.658 nan 8.240 nan 0.000 0.446 60 E N 0.551 120.753 120.200 0.004 0.000 2.004 60 E HA -0.077 4.273 4.350 0.000 0.000 0.194 60 E C 2.602 179.224 176.600 0.037 0.000 0.981 60 E CA 1.678 58.104 56.400 0.043 0.000 0.842 60 E CB -0.726 29.059 29.700 0.141 0.000 0.796 60 E HN 0.553 nan 8.360 nan 0.000 0.477 61 T N -1.386 113.203 114.554 0.058 0.000 3.155 61 T HA 0.030 4.380 4.350 0.000 0.000 0.264 61 T C 1.301 175.994 174.700 -0.012 0.000 1.160 61 T CA 1.065 63.184 62.100 0.031 0.000 1.075 61 T CB -0.430 68.450 68.868 0.020 0.000 0.921 61 T HN 0.462 nan 8.240 nan 0.000 0.533 62 G N 0.534 109.299 108.800 -0.058 0.000 2.225 62 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 62 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 62 G C -0.241 174.560 174.900 -0.165 0.000 1.024 62 G CA 0.464 45.493 45.100 -0.118 0.000 0.784 62 G HN 0.753 nan 8.290 nan 0.000 0.507 63 Q N -1.442 118.276 119.800 -0.137 0.000 2.221 63 Q HA 0.726 5.067 4.340 0.000 0.000 0.242 63 Q C -0.136 175.739 176.000 -0.208 0.000 0.940 63 Q CA -0.686 55.083 55.803 -0.057 0.000 0.896 63 Q CB 0.609 29.348 28.738 0.001 0.000 1.226 63 Q HN 0.215 nan 8.270 nan 0.000 0.463 64 F N 0.619 120.577 119.950 0.013 0.000 2.483 64 F HA 0.371 4.899 4.527 0.000 0.000 0.329 64 F C -0.087 175.675 175.800 -0.062 0.000 1.064 64 F CA -0.856 57.152 58.000 0.013 0.000 0.986 64 F CB 0.858 39.902 39.000 0.073 0.000 1.218 64 F HN 0.262 nan 8.300 nan 0.000 0.484 65 L N 2.137 123.429 121.223 0.116 0.000 2.334 65 L HA 0.820 5.160 4.340 0.000 0.000 0.277 65 L C -0.521 176.349 176.870 0.001 0.000 1.075 65 L CA -0.121 54.688 54.840 -0.051 0.000 0.804 65 L CB 0.905 42.843 42.059 -0.201 0.000 1.174 65 L HN 0.836 nan 8.230 nan 0.000 0.438 66 A N 5.790 128.486 122.820 -0.207 0.000 2.609 66 A HA 0.714 5.035 4.320 0.000 0.000 0.291 66 A C -1.328 176.141 177.584 -0.191 0.000 1.096 66 A CA -0.653 51.255 52.037 -0.215 0.000 0.684 66 A CB 1.923 20.574 19.000 -0.582 0.000 1.282 66 A HN 0.758 nan 8.150 nan 0.000 0.412 67 M N 1.701 121.353 119.600 0.086 0.000 2.183 67 M HA 0.444 4.924 4.480 0.000 0.000 0.277 67 M C -1.140 175.416 176.300 0.426 0.000 0.995 67 M CA -0.441 55.037 55.300 0.297 0.000 0.969 67 M CB 1.347 34.190 32.600 0.404 0.000 1.659 67 M HN 0.762 nan 8.290 nan 0.000 0.462 68 D N 2.605 123.302 120.400 0.495 0.000 2.123 68 D HA -0.081 4.559 4.640 0.000 0.000 0.230 68 D C 0.769 177.292 176.300 0.371 0.000 1.406 68 D CA 1.155 55.383 54.000 0.379 0.000 0.896 68 D CB 0.692 41.616 40.800 0.207 0.000 1.365 68 D HN 0.772 nan 8.370 nan 0.000 0.543 69 T N -0.879 113.810 114.554 0.225 0.000 3.037 69 T HA 0.026 4.376 4.350 0.000 0.000 0.251 69 T C 0.436 175.249 174.700 0.188 0.000 1.079 69 T CA 0.145 62.336 62.100 0.150 0.000 1.067 69 T CB 0.156 69.088 68.868 0.107 0.000 0.948 69 T HN 0.238 nan 8.240 nan 0.000 0.496 70 D N 1.059 121.508 120.400 0.082 0.000 2.342 70 D HA 0.296 4.936 4.640 0.000 0.000 0.221 70 D C 1.527 177.604 176.300 -0.372 0.000 1.101 70 D CA 0.221 54.191 54.000 -0.050 0.000 0.837 70 D CB 0.012 40.783 40.800 -0.048 0.000 0.938 70 D HN 0.448 nan 8.370 nan 0.000 0.508 71 G N 1.301 109.824 108.800 -0.461 0.000 2.136 71 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 71 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 71 G C 0.030 174.803 174.900 -0.211 0.000 0.989 71 G CA 0.228 44.894 45.100 -0.722 0.000 0.682 71 G HN 0.377 nan 8.290 nan 0.000 0.522 72 L N 0.614 121.823 121.223 -0.024 0.000 2.289 72 L HA 0.806 5.146 4.340 0.000 0.000 0.285 72 L C 0.185 177.171 176.870 0.194 0.000 1.049 72 L CA -1.158 53.714 54.840 0.054 0.000 0.804 72 L CB 0.797 42.881 42.059 0.041 0.000 1.195 72 L HN -0.017 nan 8.230 nan 0.000 0.428 73 L N 6.215 127.523 121.223 0.142 0.000 2.349 73 L HA 0.414 4.754 4.340 0.000 0.000 0.275 73 L C -0.345 176.650 176.870 0.209 0.000 1.115 73 L CA 0.135 55.058 54.840 0.138 0.000 0.820 73 L CB 0.448 42.532 42.059 0.042 0.000 1.135 73 L HN 0.786 nan 8.230 nan 0.000 0.445 74 Y N -0.090 120.242 120.300 0.053 0.000 2.705 74 Y HA 0.764 5.314 4.550 0.000 0.000 0.332 74 Y C -0.047 175.885 175.900 0.054 0.000 1.221 74 Y CA -1.729 56.395 58.100 0.040 0.000 1.059 74 Y CB 1.239 39.725 38.460 0.043 0.000 1.298 74 Y HN 0.564 nan 8.280 nan 0.000 0.459 75 G N 1.152 110.065 108.800 0.188 0.000 2.428 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.320 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.320 75 G C -1.009 174.025 174.900 0.223 0.000 1.098 75 G CA -0.362 44.796 45.100 0.097 0.000 0.984 75 G HN 0.800 nan 8.290 nan 0.000 0.444 76 S N 2.155 117.939 115.700 0.141 0.000 2.508 76 S HA 0.210 4.680 4.470 0.000 0.000 0.284 76 S C 0.851 175.628 174.600 0.296 0.000 1.192 76 S CA -0.690 57.666 58.200 0.261 0.000 1.070 76 S CB 1.281 64.584 63.200 0.172 0.000 1.004 76 S HN 0.555 nan 8.310 nan 0.000 0.493 77 Q N 2.664 122.612 119.800 0.246 0.000 2.291 77 Q HA 0.153 4.493 4.340 0.000 0.000 0.211 77 Q C -0.253 175.911 176.000 0.274 0.000 0.925 77 Q CA 0.185 56.151 55.803 0.272 0.000 0.949 77 Q CB 0.012 28.849 28.738 0.166 0.000 1.015 77 Q HN 0.642 nan 8.270 nan 0.000 0.477 78 T N 1.100 115.731 114.554 0.128 0.000 3.393 78 T HA 0.260 4.610 4.350 0.000 0.000 0.359 78 T C -2.854 171.573 174.700 -0.456 0.000 1.380 78 T CA -1.123 60.908 62.100 -0.115 0.000 1.132 78 T CB 1.884 70.754 68.868 0.003 0.000 1.284 78 T HN -0.197 nan 8.240 nan 0.000 0.477 79 P HA 0.289 nan 4.420 nan 0.000 0.271 79 P C -0.748 176.430 177.300 -0.204 0.000 1.220 79 P CA -0.001 62.748 63.100 -0.585 0.000 0.768 79 P CB 0.239 31.657 31.700 -0.470 0.000 0.848 80 N N -0.567 118.065 118.700 -0.113 0.000 2.708 80 N HA 0.314 5.055 4.740 0.000 0.000 0.257 80 N C 0.848 176.316 175.510 -0.070 0.000 1.373 80 N CA -0.722 52.292 53.050 -0.060 0.000 0.843 80 N CB 0.742 39.206 38.487 -0.039 0.000 1.503 80 N HN 0.112 nan 8.380 nan 0.000 0.504 81 E N 0.270 120.431 120.200 -0.065 0.000 2.284 81 E HA -0.212 4.138 4.350 0.000 0.000 0.200 81 E C 0.991 177.490 176.600 -0.168 0.000 1.008 81 E CA 1.627 57.961 56.400 -0.109 0.000 0.829 81 E CB -0.805 28.841 29.700 -0.090 0.000 0.744 81 E HN 0.725 nan 8.360 nan 0.000 0.491 82 E N -1.629 118.504 120.200 -0.111 0.000 2.445 82 E HA 0.127 4.477 4.350 0.000 0.000 0.189 82 E C 0.074 176.573 176.600 -0.167 0.000 1.069 82 E CA -0.030 56.309 56.400 -0.101 0.000 0.871 82 E CB -0.029 29.710 29.700 0.064 0.000 0.991 82 E HN 0.577 nan 8.360 nan 0.000 0.481 83 C N 1.290 120.448 119.300 -0.236 0.000 2.778 83 C HA 0.327 4.787 4.460 0.000 0.000 0.252 83 C C -0.441 174.179 174.990 -0.616 0.000 1.693 83 C CA -0.580 58.289 59.018 -0.247 0.000 1.724 83 C CB -0.437 27.221 27.740 -0.136 0.000 3.153 83 C HN 0.200 nan 8.230 nan 0.000 0.493 84 L N 1.480 122.310 121.223 -0.654 0.000 2.415 84 L HA 0.631 4.971 4.340 0.000 0.000 0.268 84 L C -0.900 175.595 176.870 -0.624 0.000 0.984 84 L CA -0.664 53.745 54.840 -0.719 0.000 0.853 84 L CB 0.163 41.911 42.059 -0.518 0.000 1.215 84 L HN 0.104 nan 8.230 nan 0.000 0.419 85 F N 3.954 123.793 119.950 -0.185 0.000 2.450 85 F HA 0.660 5.187 4.527 0.000 0.000 0.328 85 F C 0.212 176.018 175.800 0.010 0.000 1.068 85 F CA -0.508 57.478 58.000 -0.022 0.000 1.007 85 F CB 1.349 40.418 39.000 0.115 0.000 1.251 85 F HN 0.194 nan 8.300 nan 0.000 0.492 86 L N 0.471 121.764 121.223 0.116 0.000 2.330 86 L HA 0.580 4.920 4.340 0.000 0.000 0.271 86 L C -0.404 176.469 176.870 0.005 0.000 1.013 86 L CA -0.882 53.985 54.840 0.044 0.000 0.816 86 L CB 1.756 43.805 42.059 -0.016 0.000 1.287 86 L HN 0.561 nan 8.230 nan 0.000 0.435 87 E N 0.867 121.018 120.200 -0.082 0.000 2.267 87 E HA 0.809 5.159 4.350 0.000 0.000 0.258 87 E C -0.592 175.884 176.600 -0.207 0.000 1.074 87 E CA -0.606 55.630 56.400 -0.274 0.000 0.915 87 E CB 1.327 30.903 29.700 -0.207 0.000 1.186 87 E HN 0.612 nan 8.360 nan 0.000 0.439 88 R N 1.993 122.338 120.500 -0.257 0.000 3.130 88 R HA 0.227 4.567 4.340 0.000 0.000 0.261 88 R C -1.001 175.197 176.300 -0.169 0.000 1.683 88 R CA -0.548 55.449 56.100 -0.172 0.000 1.095 88 R CB -0.641 29.567 30.300 -0.153 0.000 1.421 88 R HN 0.566 nan 8.270 nan 0.000 0.454 89 L N 0.769 121.905 121.223 -0.145 0.000 2.477 89 L HA 0.267 4.607 4.340 0.000 0.000 0.289 89 L C 0.724 177.503 176.870 -0.152 0.000 1.279 89 L CA 1.150 55.892 54.840 -0.165 0.000 0.825 89 L CB 0.616 42.560 42.059 -0.191 0.000 1.085 89 L HN 0.808 nan 8.230 nan 0.000 0.548 90 E N -0.264 119.841 120.200 -0.159 0.000 2.415 90 E HA 0.330 4.680 4.350 0.000 0.000 0.255 90 E C 0.555 177.172 176.600 0.029 0.000 0.936 90 E CA 0.176 56.538 56.400 -0.063 0.000 0.876 90 E CB 0.868 30.564 29.700 -0.007 0.000 1.696 90 E HN 0.537 nan 8.360 nan 0.000 0.435 91 E N 0.631 120.906 120.200 0.125 0.000 2.033 91 E HA -0.155 4.195 4.350 0.000 0.000 0.189 91 E C 1.167 177.954 176.600 0.311 0.000 0.979 91 E CA 1.762 58.281 56.400 0.199 0.000 0.802 91 E CB -0.863 28.922 29.700 0.142 0.000 0.763 91 E HN 0.465 nan 8.360 nan 0.000 0.449 92 N N -0.605 118.240 118.700 0.241 0.000 2.449 92 N HA -0.060 4.681 4.740 0.000 0.000 0.191 92 N C 0.083 175.873 175.510 0.466 0.000 1.161 92 N CA 0.756 53.962 53.050 0.259 0.000 0.863 92 N CB -0.252 38.297 38.487 0.105 0.000 0.980 92 N HN 0.713 nan 8.380 nan 0.000 0.458 93 H N -2.810 116.370 119.070 0.183 0.000 3.415 93 H HA -0.207 4.349 4.556 0.000 0.000 0.213 93 H C -0.804 174.661 175.328 0.229 0.000 1.091 93 H CA 0.655 56.805 56.048 0.171 0.000 1.182 93 H CB -1.492 28.348 29.762 0.130 0.000 1.160 93 H HN 0.252 nan 8.280 nan 0.000 0.319 94 Y N 1.871 122.215 120.300 0.074 0.000 2.300 94 Y HA 0.163 4.713 4.550 0.000 0.000 0.328 94 Y C 1.526 177.444 175.900 0.031 0.000 1.270 94 Y CA 0.153 58.305 58.100 0.088 0.000 1.352 94 Y CB 0.519 39.040 38.460 0.103 0.000 1.286 94 Y HN 0.193 nan 8.280 nan 0.000 0.536 95 N N -0.588 118.206 118.700 0.156 0.000 2.718 95 N HA 0.522 5.262 4.740 0.000 0.000 0.298 95 N C -1.055 174.471 175.510 0.027 0.000 1.369 95 N CA -0.606 52.450 53.050 0.012 0.000 0.839 95 N CB 0.662 39.084 38.487 -0.108 0.000 1.108 95 N HN 0.369 nan 8.380 nan 0.000 0.489 96 T N 0.068 114.520 114.554 -0.170 0.000 3.841 96 T HA 0.219 4.569 4.350 0.000 0.000 0.428 96 T C -2.161 172.452 174.700 -0.146 0.000 1.447 96 T CA -0.544 61.564 62.100 0.012 0.000 1.135 96 T CB -0.031 68.808 68.868 -0.048 0.000 1.389 96 T HN 0.308 nan 8.240 nan 0.000 0.461 97 Y N 3.339 123.808 120.300 0.281 0.000 2.341 97 Y HA 0.730 5.281 4.550 0.000 0.000 0.338 97 Y C 0.154 176.334 175.900 0.468 0.000 0.965 97 Y CA -1.439 56.838 58.100 0.295 0.000 1.108 97 Y CB 0.848 39.374 38.460 0.111 0.000 1.180 97 Y HN 0.464 nan 8.280 nan 0.000 0.458 98 I N 1.534 122.342 120.570 0.398 0.000 2.377 98 I HA 0.280 4.450 4.170 0.000 0.000 0.293 98 I C 0.517 176.683 176.117 0.081 0.000 0.987 98 I CA -0.592 60.797 61.300 0.149 0.000 1.185 98 I CB 1.675 39.608 38.000 -0.111 0.000 1.341 98 I HN 0.543 nan 8.210 nan 0.000 0.455 99 S N 3.781 119.514 115.700 0.054 0.000 2.558 99 S HA -0.044 4.426 4.470 0.000 0.000 0.293 99 S C 1.137 175.516 174.600 -0.369 0.000 1.292 99 S CA 0.009 58.029 58.200 -0.300 0.000 1.063 99 S CB 0.471 63.687 63.200 0.027 0.000 0.831 99 S HN 0.631 nan 8.310 nan 0.000 0.499 100 K N 3.926 124.019 120.400 -0.513 0.000 1.975 100 K HA 0.085 4.405 4.320 0.000 0.000 0.210 100 K C 2.025 178.375 176.600 -0.416 0.000 1.041 100 K CA 1.462 57.520 56.287 -0.382 0.000 0.942 100 K CB -0.336 31.947 32.500 -0.361 0.000 0.729 100 K HN 0.550 nan 8.250 nan 0.000 0.439 101 K N -0.115 119.981 120.400 -0.507 0.000 2.184 101 K HA -0.197 4.123 4.320 0.000 0.000 0.210 101 K C 0.274 176.350 176.600 -0.874 0.000 1.048 101 K CA 1.549 57.440 56.287 -0.660 0.000 0.931 101 K CB -0.284 31.738 32.500 -0.797 0.000 0.718 101 K HN 0.466 nan 8.250 nan 0.000 0.465 102 H N -1.728 117.157 119.070 -0.309 0.000 2.500 102 H HA 0.283 4.839 4.556 0.000 0.000 0.243 102 H C 0.773 175.834 175.328 -0.444 0.000 1.318 102 H CA 0.123 55.873 56.048 -0.497 0.000 1.077 102 H CB 0.524 29.774 29.762 -0.853 0.000 1.748 102 H HN 0.131 nan 8.280 nan 0.000 0.556 103 A N 1.287 123.893 122.820 -0.357 0.000 1.968 103 A HA -0.134 4.186 4.320 0.000 0.000 0.217 103 A C 2.237 179.523 177.584 -0.497 0.000 1.169 103 A CA 1.200 53.045 52.037 -0.320 0.000 0.638 103 A CB 0.130 18.983 19.000 -0.245 0.000 0.812 103 A HN 0.413 nan 8.150 nan 0.000 0.446 104 E N 0.676 120.584 120.200 -0.488 0.000 2.285 104 E HA -0.108 4.242 4.350 0.000 0.000 0.194 104 E C 1.376 177.582 176.600 -0.656 0.000 0.997 104 E CA 1.257 57.311 56.400 -0.578 0.000 0.845 104 E CB -0.313 29.199 29.700 -0.315 0.000 0.782 104 E HN 0.535 nan 8.360 nan 0.000 0.491 105 K N -0.276 119.811 120.400 -0.522 0.000 2.305 105 K HA 0.032 4.352 4.320 0.000 0.000 0.199 105 K C -0.266 176.231 176.600 -0.173 0.000 1.047 105 K CA 0.694 56.763 56.287 -0.363 0.000 0.976 105 K CB -0.183 31.922 32.500 -0.659 0.000 0.765 105 K HN 0.268 nan 8.250 nan 0.000 0.474 106 H N -2.359 116.615 119.070 -0.159 0.000 2.933 106 H HA -0.129 4.427 4.556 0.000 0.000 0.301 106 H C -1.192 174.044 175.328 -0.153 0.000 1.280 106 H CA -0.051 55.867 56.048 -0.217 0.000 1.155 106 H CB -1.665 28.020 29.762 -0.128 0.000 1.379 106 H HN 0.171 nan 8.280 nan 0.000 0.419 107 W N 1.175 122.424 121.300 -0.086 0.000 2.419 107 W HA 0.309 4.969 4.660 0.000 0.000 0.312 107 W C 0.398 176.940 176.519 0.038 0.000 1.323 107 W CA -0.247 57.126 57.345 0.046 0.000 1.293 107 W CB -0.674 28.857 29.460 0.118 0.000 1.324 107 W HN 0.088 nan 8.180 nan 0.000 0.512 108 F N 1.003 121.203 119.950 0.416 0.000 2.294 108 F HA 0.447 4.974 4.527 0.000 0.000 0.319 108 F C 0.462 176.454 175.800 0.319 0.000 1.107 108 F CA -1.002 57.219 58.000 0.367 0.000 1.094 108 F CB 0.036 39.225 39.000 0.315 0.000 1.508 108 F HN -0.311 nan 8.300 nan 0.000 0.506 109 V N 0.910 121.145 119.914 0.534 0.000 2.318 109 V HA 0.669 4.789 4.120 0.000 0.000 0.271 109 V C 0.163 176.462 176.094 0.342 0.000 1.030 109 V CA -0.278 62.155 62.300 0.222 0.000 0.844 109 V CB 0.342 32.063 31.823 -0.170 0.000 1.015 109 V HN 0.802 nan 8.190 nan 0.000 0.460 110 G N 4.180 113.151 108.800 0.286 0.000 2.619 110 G HA2 0.777 4.737 3.960 0.000 0.000 0.296 110 G HA3 0.777 4.737 3.960 0.000 0.000 0.296 110 G C -1.728 173.284 174.900 0.187 0.000 1.334 110 G CA -0.688 44.591 45.100 0.298 0.000 0.934 110 G HN 0.526 nan 8.290 nan 0.000 0.476 111 L N 0.586 121.876 121.223 0.111 0.000 2.365 111 L HA 0.476 4.817 4.340 0.000 0.000 0.273 111 L C 0.263 177.107 176.870 -0.043 0.000 1.000 111 L CA -0.900 53.946 54.840 0.011 0.000 0.819 111 L CB 2.433 44.481 42.059 -0.018 0.000 1.284 111 L HN 0.462 nan 8.230 nan 0.000 0.418 112 K N 1.094 121.451 120.400 -0.072 0.000 2.120 112 K HA 0.287 4.607 4.320 0.000 0.000 0.245 112 K C 1.024 177.601 176.600 -0.039 0.000 1.024 112 K CA 0.044 56.299 56.287 -0.053 0.000 0.906 112 K CB 0.451 32.919 32.500 -0.053 0.000 1.051 112 K HN 0.588 nan 8.250 nan 0.000 0.491 113 K N 1.172 121.584 120.400 0.020 0.000 2.211 113 K HA -0.127 4.193 4.320 0.000 0.000 0.203 113 K C 1.339 178.060 176.600 0.201 0.000 1.050 113 K CA 1.958 58.315 56.287 0.117 0.000 0.945 113 K CB -1.001 31.535 32.500 0.060 0.000 0.732 113 K HN 0.777 nan 8.250 nan 0.000 0.451 114 N N -1.132 117.597 118.700 0.050 0.000 2.461 114 N HA 0.165 4.905 4.740 0.000 0.000 0.188 114 N C 1.321 176.761 175.510 -0.117 0.000 1.134 114 N CA 1.333 54.402 53.050 0.032 0.000 0.878 114 N CB 0.539 39.027 38.487 0.002 0.000 0.972 114 N HN 0.595 nan 8.380 nan 0.000 0.456 115 G N -0.438 108.097 108.800 -0.441 0.000 2.697 115 G HA2 -0.223 3.737 3.960 0.000 0.000 0.200 115 G HA3 -0.223 3.737 3.960 0.000 0.000 0.200 115 G C 0.069 174.719 174.900 -0.417 0.000 1.106 115 G CA -0.290 44.369 45.100 -0.735 0.000 0.748 115 G HN 0.342 nan 8.290 nan 0.000 0.503 116 R N 1.997 122.365 120.500 -0.220 0.000 2.740 116 R HA 0.325 4.665 4.340 0.000 0.000 0.263 116 R C 1.026 177.261 176.300 -0.109 0.000 0.997 116 R CA 1.006 57.029 56.100 -0.128 0.000 1.108 116 R CB 0.292 30.543 30.300 -0.081 0.000 0.969 116 R HN 0.673 nan 8.270 nan 0.000 0.431 117 S N 1.993 117.657 115.700 -0.061 0.000 2.580 117 S HA 0.212 4.682 4.470 0.000 0.000 0.274 117 S C 0.126 174.718 174.600 -0.013 0.000 1.329 117 S CA -0.750 57.435 58.200 -0.024 0.000 1.036 117 S CB 1.744 64.942 63.200 -0.003 0.000 0.919 117 S HN 0.435 nan 8.310 nan 0.000 0.515 118 K N 0.841 121.250 120.400 0.015 0.000 2.107 118 K HA 0.385 4.705 4.320 0.000 0.000 0.251 118 K C -0.480 176.115 176.600 -0.009 0.000 1.012 118 K CA -0.574 55.718 56.287 0.008 0.000 0.920 118 K CB 0.415 32.938 32.500 0.039 0.000 1.033 118 K HN 0.594 nan 8.250 nan 0.000 0.478 119 L N 1.798 122.990 121.223 -0.052 0.000 2.334 119 L HA 0.115 4.455 4.340 0.000 0.000 0.277 119 L C 1.706 178.436 176.870 -0.233 0.000 1.075 119 L CA -0.016 54.744 54.840 -0.134 0.000 0.804 119 L CB 1.392 43.361 42.059 -0.149 0.000 1.174 119 L HN 0.997 nan 8.230 nan 0.000 0.438 120 G N 3.685 112.219 108.800 -0.444 0.000 2.732 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 120 G C -1.084 173.308 174.900 -0.846 0.000 1.203 120 G CA 0.957 45.569 45.100 -0.814 0.000 0.780 120 G HN 0.566 nan 8.290 nan 0.000 0.621 121 P HA 0.050 nan 4.420 nan 0.000 0.226 121 P C 1.674 178.943 177.300 -0.051 0.000 1.153 121 P CA 0.681 63.604 63.100 -0.295 0.000 0.777 121 P CB 0.142 31.745 31.700 -0.161 0.000 0.794 122 R N -0.662 119.792 120.500 -0.077 0.000 2.310 122 R HA 0.107 4.447 4.340 0.000 0.000 0.202 122 R C 0.926 177.278 176.300 0.086 0.000 0.933 122 R CA 0.538 56.636 56.100 -0.003 0.000 1.054 122 R CB -0.720 29.565 30.300 -0.025 0.000 0.985 122 R HN 0.312 nan 8.270 nan 0.000 0.489 123 T N -1.519 113.146 114.554 0.186 0.000 2.816 123 T HA 0.246 4.596 4.350 0.000 0.000 0.282 123 T C -0.102 174.913 174.700 0.525 0.000 0.993 123 T CA -0.351 61.958 62.100 0.348 0.000 0.994 123 T CB 1.895 71.069 68.868 0.510 0.000 1.025 123 T HN 0.284 nan 8.240 nan 0.000 0.529 124 H N -0.399 118.879 119.070 0.346 0.000 3.120 124 H HA 0.206 4.762 4.556 0.000 0.000 0.314 124 H C -1.862 173.585 175.328 0.198 0.000 1.151 124 H CA -0.866 55.390 56.048 0.348 0.000 1.404 124 H CB 1.120 30.986 29.762 0.173 0.000 2.031 124 H HN 0.597 nan 8.280 nan 0.000 0.513 125 F N 3.474 123.392 119.950 -0.054 0.000 2.484 125 F HA 0.407 4.934 4.527 0.000 0.000 0.360 125 F C 1.109 176.756 175.800 -0.254 0.000 1.101 125 F CA 1.438 59.298 58.000 -0.235 0.000 1.251 125 F CB 0.656 39.606 39.000 -0.083 0.000 1.132 125 F HN 0.824 nan 8.300 nan 0.000 0.570 126 G N 3.922 111.985 108.800 -1.229 0.000 2.151 126 G HA2 -0.141 3.819 3.960 0.000 0.000 0.140 126 G HA3 -0.141 3.819 3.960 0.000 0.000 0.140 126 G C -0.230 174.384 174.900 -0.478 0.000 1.020 126 G CA -0.396 44.023 45.100 -1.134 0.000 0.688 126 G HN 0.685 nan 8.290 nan 0.000 0.500 127 Q N -0.294 119.338 119.800 -0.279 0.000 2.257 127 Q HA 0.480 4.820 4.340 0.000 0.000 0.262 127 Q C 0.901 176.831 176.000 -0.116 0.000 0.997 127 Q CA -0.993 54.728 55.803 -0.137 0.000 0.873 127 Q CB 1.292 29.997 28.738 -0.056 0.000 1.312 127 Q HN 0.030 nan 8.270 nan 0.000 0.450 128 K N 0.796 121.132 120.400 -0.106 0.000 2.057 128 K HA -0.132 4.188 4.320 0.000 0.000 0.206 128 K C 1.835 178.360 176.600 -0.125 0.000 1.050 128 K CA 1.243 57.459 56.287 -0.118 0.000 0.935 128 K CB -0.330 32.102 32.500 -0.113 0.000 0.715 128 K HN 0.718 nan 8.250 nan 0.000 0.439 129 A N 2.033 124.797 122.820 -0.092 0.000 1.915 129 A HA -0.244 4.076 4.320 0.000 0.000 0.220 129 A C 2.124 179.675 177.584 -0.055 0.000 1.198 129 A CA 1.811 53.801 52.037 -0.078 0.000 0.647 129 A CB -0.611 18.384 19.000 -0.008 0.000 0.825 129 A HN 0.132 nan 8.150 nan 0.000 0.456 130 I N -0.241 120.322 120.570 -0.013 0.000 2.118 130 I HA -0.142 4.028 4.170 0.000 0.000 0.241 130 I C 0.688 176.938 176.117 0.220 0.000 1.070 130 I CA 0.244 61.570 61.300 0.044 0.000 1.327 130 I CB -1.251 36.600 38.000 -0.249 0.000 1.034 130 I HN 0.137 nan 8.210 nan 0.000 0.405 131 L N 1.397 122.677 121.223 0.095 0.000 2.615 131 L HA -0.050 4.290 4.340 0.000 0.000 0.271 131 L C -0.262 176.700 176.870 0.154 0.000 1.183 131 L CA 0.770 55.731 54.840 0.201 0.000 0.933 131 L CB -1.573 40.553 42.059 0.113 0.000 1.199 131 L HN -0.103 nan 8.230 nan 0.000 0.487 132 F N 3.971 124.090 119.950 0.282 0.000 2.579 132 F HA 0.662 5.189 4.527 0.000 0.000 0.324 132 F C -0.158 175.638 175.800 -0.007 0.000 1.058 132 F CA -0.934 57.168 58.000 0.170 0.000 0.944 132 F CB 1.882 40.995 39.000 0.189 0.000 1.245 132 F HN 0.153 nan 8.300 nan 0.000 0.477 133 L N 4.514 125.784 121.223 0.078 0.000 2.446 133 L HA 0.589 4.929 4.340 0.000 0.000 0.268 133 L C -2.808 174.117 176.870 0.091 0.000 0.975 133 L CA -1.977 52.783 54.840 -0.134 0.000 0.848 133 L CB 1.757 43.520 42.059 -0.494 0.000 1.225 133 L HN 0.159 nan 8.230 nan 0.000 0.410 134 P HA 0.410 nan 4.420 nan 0.000 0.287 134 P C -1.278 176.076 177.300 0.089 0.000 1.294 134 P CA 0.016 63.186 63.100 0.117 0.000 0.776 134 P CB 0.819 32.581 31.700 0.102 0.000 0.889 135 L N 5.292 126.583 121.223 0.112 0.000 2.323 135 L HA 0.678 5.018 4.340 0.000 0.000 0.265 135 L C -2.382 174.514 176.870 0.043 0.000 1.012 135 L CA -2.872 52.012 54.840 0.072 0.000 0.820 135 L CB 1.645 43.757 42.059 0.089 0.000 1.334 135 L HN 0.090 nan 8.230 nan 0.000 0.427 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.101 63.100 0.002 0.000 0.800 136 P CB 0.000 31.701 31.700 0.001 0.000 0.726