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 3fic_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.565 176.600 -0.058 0.000 0.988 11 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 11 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 12 R N 2.364 122.845 120.500 -0.031 0.000 2.221 12 R HA 0.238 4.578 4.340 -0.000 0.000 0.327 12 R C -1.065 175.231 176.300 -0.007 0.000 1.033 12 R CA 0.036 56.129 56.100 -0.012 0.000 0.887 12 R CB 0.874 31.182 30.300 0.013 0.000 1.057 12 R HN 0.277 nan 8.270 nan 0.000 0.455 13 Q N 2.927 122.718 119.800 -0.015 0.000 2.342 13 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 13 Q C -1.088 174.933 176.000 0.035 0.000 1.038 13 Q CA -1.077 54.730 55.803 0.007 0.000 0.832 13 Q CB 2.794 31.506 28.738 -0.043 0.000 1.323 13 Q HN 0.533 nan 8.270 nan 0.000 0.448 14 V N -2.385 117.569 119.914 0.067 0.000 3.049 14 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 14 V C -0.296 175.835 176.094 0.061 0.000 1.148 14 V CA -0.485 61.848 62.300 0.054 0.000 0.990 14 V CB 1.519 33.374 31.823 0.054 0.000 1.039 14 V HN 0.869 nan 8.190 nan 0.000 0.430 15 A N 1.620 124.466 122.820 0.044 0.000 2.115 15 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 15 A C 1.433 179.039 177.584 0.036 0.000 1.169 15 A CA 0.934 52.996 52.037 0.041 0.000 0.787 15 A CB -0.088 18.930 19.000 0.029 0.000 0.858 15 A HN 1.151 nan 8.150 nan 0.000 0.474 16 S N 0.748 116.468 115.700 0.034 0.000 2.494 16 S HA 0.506 4.976 4.470 -0.000 0.000 0.312 16 S C 0.427 175.049 174.600 0.037 0.000 1.121 16 S CA 0.097 58.315 58.200 0.029 0.000 1.068 16 S CB -0.379 62.836 63.200 0.025 0.000 1.141 16 S HN 0.615 nan 8.310 nan 0.000 0.527 17 G N 3.068 111.889 108.800 0.036 0.000 3.016 17 G HA2 0.702 4.662 3.960 -0.000 0.000 0.270 17 G HA3 0.702 4.662 3.960 -0.000 0.000 0.270 17 G C -1.093 173.831 174.900 0.041 0.000 1.352 17 G CA -0.921 44.206 45.100 0.046 0.000 1.060 17 G HN 0.649 nan 8.290 nan 0.000 0.538 18 R N -1.229 119.310 120.500 0.065 0.000 2.621 18 R HA 0.650 4.990 4.340 -0.000 0.000 0.284 18 R C -0.982 175.375 176.300 0.096 0.000 0.998 18 R CA -0.426 55.709 56.100 0.059 0.000 0.895 18 R CB 1.956 32.328 30.300 0.121 0.000 1.195 18 R HN 0.807 nan 8.270 nan 0.000 0.450 19 A N 3.395 126.216 122.820 0.002 0.000 2.355 19 A HA 0.651 4.970 4.320 -0.000 0.000 0.317 19 A C -1.780 175.778 177.584 -0.043 0.000 1.094 19 A CA -0.463 51.607 52.037 0.055 0.000 0.764 19 A CB 0.854 19.866 19.000 0.020 0.000 1.230 19 A HN 0.638 nan 8.150 nan 0.000 0.448 20 Y N 0.948 121.267 120.300 0.032 0.000 2.446 20 Y HA 0.649 5.199 4.550 -0.000 0.000 0.345 20 Y C -0.436 175.499 175.900 0.059 0.000 0.984 20 Y CA -0.741 57.385 58.100 0.042 0.000 1.058 20 Y CB 2.012 40.493 38.460 0.035 0.000 1.220 20 Y HN 0.502 nan 8.280 nan 0.000 0.455 21 I N 2.557 123.244 120.570 0.195 0.000 2.465 21 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 21 I C -0.907 175.334 176.117 0.207 0.000 1.014 21 I CA -0.788 60.606 61.300 0.156 0.000 1.093 21 I CB 1.469 39.513 38.000 0.073 0.000 1.267 21 I HN 0.528 nan 8.210 nan 0.000 0.431 22 H N 4.927 124.045 119.070 0.079 0.000 2.638 22 H HA 0.762 5.318 4.556 -0.000 0.000 0.317 22 H C -0.581 174.771 175.328 0.040 0.000 1.006 22 H CA -0.697 55.389 56.048 0.064 0.000 1.222 22 H CB 1.433 31.235 29.762 0.066 0.000 1.419 22 H HN 0.690 nan 8.280 nan 0.000 0.489 23 A N 4.473 127.158 122.820 -0.225 0.000 2.910 23 A HA 0.313 4.633 4.320 -0.000 0.000 0.316 23 A C -0.007 177.398 177.584 -0.298 0.000 1.493 23 A CA -0.336 51.573 52.037 -0.213 0.000 1.150 23 A CB -0.337 18.545 19.000 -0.197 0.000 1.159 23 A HN 0.548 nan 8.150 nan 0.000 0.526 24 S N 1.537 117.137 115.700 -0.166 0.000 2.452 24 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 24 S C 0.834 175.477 174.600 0.071 0.000 1.171 24 S CA -0.540 57.656 58.200 -0.007 0.000 1.064 24 S CB -0.083 63.179 63.200 0.104 0.000 0.967 24 S HN 0.523 nan 8.310 nan 0.000 0.484 25 Y N 3.857 124.164 120.300 0.010 0.000 2.332 25 Y HA -0.161 4.389 4.550 -0.000 0.000 0.283 25 Y C 2.085 178.004 175.900 0.031 0.000 1.186 25 Y CA 1.067 59.179 58.100 0.019 0.000 1.266 25 Y CB -0.509 37.964 38.460 0.021 0.000 0.973 25 Y HN 0.612 nan 8.280 nan 0.000 0.548 26 N N -0.352 118.478 118.700 0.218 0.000 2.325 26 N HA 0.035 4.775 4.740 -0.000 0.000 0.182 26 N C -0.257 175.319 175.510 0.110 0.000 1.088 26 N CA 0.559 53.694 53.050 0.141 0.000 0.879 26 N CB 0.155 38.719 38.487 0.128 0.000 0.983 26 N HN 0.403 nan 8.380 nan 0.000 0.471 27 N N -1.190 117.575 118.700 0.108 0.000 4.454 27 N HA 0.021 4.761 4.740 -0.000 0.000 0.201 27 N C -2.060 173.510 175.510 0.099 0.000 1.131 27 N CA -0.168 52.942 53.050 0.101 0.000 0.964 27 N CB 0.395 38.950 38.487 0.113 0.000 1.579 27 N HN -0.273 nan 8.380 nan 0.000 0.573 28 T N 2.362 116.972 114.554 0.092 0.000 2.856 28 T HA 0.746 5.095 4.350 -0.000 0.000 0.283 28 T C -0.560 174.219 174.700 0.131 0.000 1.008 28 T CA -0.566 61.590 62.100 0.094 0.000 0.997 28 T CB 0.558 69.455 68.868 0.049 0.000 0.992 28 T HN 0.578 nan 8.240 nan 0.000 0.454 29 I N 0.925 121.601 120.570 0.177 0.000 2.619 29 I HA 0.824 4.994 4.170 -0.000 0.000 0.292 29 I C -1.211 175.023 176.117 0.195 0.000 1.100 29 I CA -1.311 60.108 61.300 0.198 0.000 1.043 29 I CB 1.952 40.100 38.000 0.246 0.000 1.239 29 I HN 0.475 nan 8.210 nan 0.000 0.420 30 V N 2.260 122.279 119.914 0.175 0.000 2.555 30 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 30 V C -0.289 175.922 176.094 0.194 0.000 1.038 30 V CA -0.296 62.103 62.300 0.164 0.000 0.887 30 V CB 1.233 33.119 31.823 0.105 0.000 0.991 30 V HN 0.892 nan 8.190 nan 0.000 0.434 31 T N 5.397 120.072 114.554 0.202 0.000 2.841 31 T HA 0.669 5.018 4.350 -0.000 0.000 0.285 31 T C -0.717 174.096 174.700 0.189 0.000 0.991 31 T CA -0.384 61.834 62.100 0.196 0.000 0.966 31 T CB 0.726 69.660 68.868 0.110 0.000 0.962 31 T HN 0.676 nan 8.240 nan 0.000 0.438 32 I N 5.425 126.077 120.570 0.137 0.000 2.321 32 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 32 I C 1.360 177.534 176.117 0.095 0.000 0.998 32 I CA -0.623 60.750 61.300 0.121 0.000 1.227 32 I CB 1.666 39.698 38.000 0.054 0.000 1.368 32 I HN 0.749 nan 8.210 nan 0.000 0.466 33 T N 1.719 116.357 114.554 0.141 0.000 2.886 33 T HA 0.581 4.931 4.350 -0.000 0.000 0.259 33 T C -0.485 174.269 174.700 0.091 0.000 1.125 33 T CA -0.289 61.870 62.100 0.098 0.000 0.988 33 T CB 1.301 70.238 68.868 0.115 0.000 2.203 33 T HN 0.618 nan 8.240 nan 0.000 0.552 34 D N -1.426 119.028 120.400 0.089 0.000 2.759 34 D HA 0.434 5.074 4.640 -0.000 0.000 0.321 34 D C -2.483 173.860 176.300 0.071 0.000 1.267 34 D CA -1.661 52.383 54.000 0.073 0.000 0.933 34 D CB 0.256 41.095 40.800 0.065 0.000 1.431 34 D HN 0.217 nan 8.370 nan 0.000 0.504 35 P HA -0.156 nan 4.420 nan 0.000 0.220 35 P C 0.181 177.510 177.300 0.049 0.000 1.155 35 P CA 1.723 64.851 63.100 0.047 0.000 0.880 35 P CB 0.065 31.787 31.700 0.036 0.000 0.790 36 D N -3.039 117.388 120.400 0.045 0.000 2.348 36 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 36 D C 1.677 178.002 176.300 0.041 0.000 0.998 36 D CA 1.212 55.234 54.000 0.037 0.000 0.873 36 D CB -0.380 40.435 40.800 0.026 0.000 0.925 36 D HN 0.214 nan 8.370 nan 0.000 0.524 37 G N 0.585 109.421 108.800 0.060 0.000 2.194 37 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 37 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 37 G C 0.181 175.081 174.900 0.001 0.000 0.987 37 G CA -0.300 44.837 45.100 0.061 0.000 0.635 37 G HN 0.375 nan 8.290 nan 0.000 0.520 38 N N 2.144 120.848 118.700 0.007 0.000 2.454 38 N HA 0.345 5.085 4.740 -0.000 0.000 0.254 38 N C -2.616 172.893 175.510 -0.002 0.000 1.228 38 N CA -1.007 52.038 53.050 -0.009 0.000 0.900 38 N CB 0.822 39.313 38.487 0.006 0.000 1.089 38 N HN 0.166 nan 8.380 nan 0.000 0.449 39 P HA 0.094 nan 4.420 nan 0.000 0.272 39 P C 0.175 177.482 177.300 0.011 0.000 1.230 39 P CA -0.148 62.947 63.100 -0.008 0.000 0.788 39 P CB 0.925 32.607 31.700 -0.031 0.000 0.949 40 I N -1.257 119.308 120.570 -0.009 0.000 3.623 40 I HA 0.213 4.383 4.170 -0.000 0.000 0.253 40 I C 0.654 176.654 176.117 -0.195 0.000 1.144 40 I CA 1.107 62.345 61.300 -0.102 0.000 1.461 40 I CB -0.672 37.256 38.000 -0.119 0.000 1.575 40 I HN 0.262 nan 8.210 nan 0.000 0.445 41 T N 1.926 116.412 114.554 -0.113 0.000 2.821 41 T HA 0.524 4.874 4.350 -0.000 0.000 0.306 41 T C -1.681 173.077 174.700 0.097 0.000 1.313 41 T CA -0.504 61.549 62.100 -0.078 0.000 1.012 41 T CB 2.855 71.564 68.868 -0.264 0.000 1.298 41 T HN 0.352 nan 8.240 nan 0.000 0.502 42 W N -0.262 120.983 121.300 -0.092 0.000 3.018 42 W HA 0.852 5.512 4.660 -0.000 0.000 0.352 42 W C -1.403 175.088 176.519 -0.048 0.000 1.230 42 W CA -0.996 56.315 57.345 -0.058 0.000 1.162 42 W CB 0.944 30.370 29.460 -0.055 0.000 1.483 42 W HN 0.806 nan 8.180 nan 0.000 0.584 43 S N 0.530 116.239 115.700 0.015 0.000 2.595 43 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 43 S C -1.126 173.538 174.600 0.106 0.000 1.145 43 S CA 0.161 58.230 58.200 -0.218 0.000 0.825 43 S CB 1.158 64.227 63.200 -0.219 0.000 1.107 43 S HN 1.226 nan 8.310 nan 0.000 0.461 44 S N 0.491 116.218 115.700 0.045 0.000 2.636 44 S HA 0.612 5.082 4.470 -0.000 0.000 0.268 44 S C 1.123 175.761 174.600 0.064 0.000 1.159 44 S CA -0.204 58.074 58.200 0.130 0.000 0.815 44 S CB 0.433 63.794 63.200 0.268 0.000 1.130 44 S HN 1.392 nan 8.310 nan 0.000 0.471 45 G N 0.903 109.756 108.800 0.089 0.000 2.529 45 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 45 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 45 G C 1.411 176.365 174.900 0.090 0.000 1.177 45 G CA 1.293 46.449 45.100 0.092 0.000 0.773 45 G HN 1.460 nan 8.290 nan 0.000 0.573 46 G N -0.028 108.835 108.800 0.104 0.000 2.448 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 46 G C 1.728 176.652 174.900 0.041 0.000 1.127 46 G CA 1.065 46.220 45.100 0.092 0.000 0.766 46 G HN 0.376 nan 8.290 nan 0.000 0.552 47 V N 1.309 121.223 119.914 0.001 0.000 2.469 47 V HA -0.083 4.037 4.120 -0.000 0.000 0.251 47 V C 1.335 177.361 176.094 -0.113 0.000 1.064 47 V CA 0.806 63.038 62.300 -0.113 0.000 1.066 47 V CB -0.489 31.196 31.823 -0.231 0.000 0.667 47 V HN 0.240 nan 8.190 nan 0.000 0.461 48 I N -0.464 120.051 120.570 -0.091 0.000 2.793 48 I HA 0.410 4.580 4.170 -0.000 0.000 0.313 48 I C 1.931 178.003 176.117 -0.075 0.000 0.998 48 I CA 0.054 61.274 61.300 -0.132 0.000 1.140 48 I CB 0.093 37.954 38.000 -0.231 0.000 1.327 48 I HN 0.163 nan 8.210 nan 0.000 0.491 49 G N 3.052 111.792 108.800 -0.100 0.000 2.606 49 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 49 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 49 G C 0.691 175.684 174.900 0.156 0.000 1.106 49 G CA 0.639 45.738 45.100 -0.002 0.000 0.745 49 G HN 0.605 nan 8.290 nan 0.000 0.597 50 Y N 0.337 120.642 120.300 0.009 0.000 2.597 50 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 50 Y C 0.830 176.745 175.900 0.025 0.000 1.216 50 Y CA -0.138 57.977 58.100 0.024 0.000 1.463 50 Y CB 0.639 39.114 38.460 0.025 0.000 1.303 50 Y HN -0.024 nan 8.280 nan 0.000 0.576 51 K N 2.352 122.858 120.400 0.177 0.000 2.589 51 K HA 0.474 4.794 4.320 -0.000 0.000 0.253 51 K C -0.395 176.237 176.600 0.054 0.000 0.974 51 K CA 0.325 56.674 56.287 0.103 0.000 0.835 51 K CB 1.449 34.002 32.500 0.089 0.000 1.272 51 K HN 0.903 nan 8.250 nan 0.000 0.444 52 G N 2.154 110.984 108.800 0.051 0.000 2.436 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.205 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.205 52 G C 0.426 175.341 174.900 0.027 0.000 1.188 52 G CA 0.310 45.428 45.100 0.031 0.000 1.267 52 G HN 0.813 nan 8.290 nan 0.000 0.536 53 S N 0.267 115.969 115.700 0.004 0.000 2.470 53 S HA 0.166 4.636 4.470 -0.000 0.000 0.222 53 S C 1.982 176.573 174.600 -0.015 0.000 1.024 53 S CA 1.123 59.327 58.200 0.006 0.000 0.931 53 S CB 0.036 63.235 63.200 -0.002 0.000 0.791 53 S HN 0.591 nan 8.310 nan 0.000 0.513 54 R N 1.785 122.243 120.500 -0.070 0.000 2.127 54 R HA 0.041 4.381 4.340 -0.000 0.000 0.238 54 R C 2.075 178.344 176.300 -0.051 0.000 1.134 54 R CA 1.258 57.260 56.100 -0.163 0.000 0.975 54 R CB -0.288 29.759 30.300 -0.420 0.000 0.865 54 R HN 0.449 nan 8.270 nan 0.000 0.447 55 K N -0.394 120.023 120.400 0.029 0.000 2.286 55 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 55 K C 2.011 178.664 176.600 0.089 0.000 1.045 55 K CA 1.268 57.616 56.287 0.102 0.000 0.935 55 K CB -0.190 32.370 32.500 0.100 0.000 0.737 55 K HN 0.335 nan 8.250 nan 0.000 0.460 56 G N 1.212 110.049 108.800 0.062 0.000 2.404 56 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 56 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 56 G C 0.396 175.333 174.900 0.062 0.000 1.174 56 G CA 0.311 45.448 45.100 0.061 0.000 0.780 56 G HN 0.222 nan 8.290 nan 0.000 0.537 57 T N 2.986 117.578 114.554 0.063 0.000 2.772 57 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 57 T C -0.885 173.889 174.700 0.123 0.000 1.025 57 T CA 0.368 62.524 62.100 0.095 0.000 1.139 57 T CB 1.287 70.233 68.868 0.130 0.000 1.053 57 T HN 0.196 nan 8.240 nan 0.000 0.483 58 P HA -0.116 nan 4.420 nan 0.000 0.225 58 P C 1.238 178.632 177.300 0.158 0.000 1.156 58 P CA 0.806 63.967 63.100 0.102 0.000 0.787 58 P CB 0.002 31.749 31.700 0.077 0.000 0.802 59 Y N 2.060 122.410 120.300 0.083 0.000 2.181 59 Y HA -0.116 4.433 4.550 -0.000 0.000 0.288 59 Y C 2.512 178.477 175.900 0.108 0.000 1.146 59 Y CA 1.368 59.528 58.100 0.100 0.000 1.164 59 Y CB -1.252 37.301 38.460 0.155 0.000 0.982 59 Y HN -0.051 nan 8.280 nan 0.000 0.515 60 A N 0.949 123.813 122.820 0.075 0.000 1.858 60 A HA -0.124 4.195 4.320 -0.000 0.000 0.216 60 A C 2.496 180.021 177.584 -0.098 0.000 1.190 60 A CA 2.212 54.215 52.037 -0.056 0.000 0.617 60 A CB -1.658 17.461 19.000 0.198 0.000 0.827 60 A HN 0.653 nan 8.150 nan 0.000 0.443 61 A N -0.995 121.823 122.820 -0.002 0.000 2.093 61 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 61 A C 2.102 179.663 177.584 -0.038 0.000 1.162 61 A CA 2.093 54.128 52.037 -0.004 0.000 0.655 61 A CB -0.516 18.496 19.000 0.021 0.000 0.805 61 A HN 0.752 nan 8.150 nan 0.000 0.461 62 Q N -0.704 119.048 119.800 -0.079 0.000 1.967 62 Q HA 0.029 4.369 4.340 -0.000 0.000 0.196 62 Q C 2.022 177.926 176.000 -0.161 0.000 0.978 62 Q CA 0.775 56.526 55.803 -0.086 0.000 0.833 62 Q CB -0.243 28.472 28.738 -0.038 0.000 0.898 62 Q HN 0.586 nan 8.270 nan 0.000 0.446 63 L N 0.689 121.716 121.223 -0.328 0.000 2.085 63 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 63 L C 2.474 179.218 176.870 -0.209 0.000 1.080 63 L CA 1.540 56.184 54.840 -0.326 0.000 0.776 63 L CB -0.576 41.163 42.059 -0.533 0.000 0.891 63 L HN 0.409 nan 8.230 nan 0.000 0.437 64 A N -0.801 121.915 122.820 -0.173 0.000 1.970 64 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 64 A C 2.491 180.030 177.584 -0.074 0.000 1.170 64 A CA 1.209 53.179 52.037 -0.112 0.000 0.645 64 A CB -0.502 18.461 19.000 -0.063 0.000 0.816 64 A HN 0.405 nan 8.150 nan 0.000 0.447 65 A N -0.050 122.733 122.820 -0.061 0.000 1.972 65 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 65 A C 2.129 179.688 177.584 -0.042 0.000 1.169 65 A CA 1.456 53.473 52.037 -0.032 0.000 0.635 65 A CB -0.472 18.513 19.000 -0.024 0.000 0.810 65 A HN 0.478 nan 8.150 nan 0.000 0.446 66 L N -0.992 120.193 121.223 -0.064 0.000 2.013 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.204 66 L C 2.508 179.334 176.870 -0.072 0.000 1.081 66 L CA 1.521 56.325 54.840 -0.061 0.000 0.751 66 L CB -0.900 41.117 42.059 -0.069 0.000 0.901 66 L HN 0.470 nan 8.230 nan 0.000 0.440 67 D N 0.520 120.860 120.400 -0.099 0.000 2.242 67 D HA -0.318 4.322 4.640 -0.000 0.000 0.190 67 D C 1.892 178.122 176.300 -0.116 0.000 1.012 67 D CA 2.096 56.024 54.000 -0.120 0.000 0.875 67 D CB 0.284 40.989 40.800 -0.158 0.000 0.922 67 D HN 0.347 nan 8.370 nan 0.000 0.448 68 A N 1.252 124.013 122.820 -0.098 0.000 1.837 68 A HA -0.083 4.236 4.320 -0.000 0.000 0.216 68 A C 2.606 180.154 177.584 -0.061 0.000 1.210 68 A CA 3.295 55.287 52.037 -0.075 0.000 0.632 68 A CB -1.432 17.554 19.000 -0.024 0.000 0.843 68 A HN 0.416 nan 8.150 nan 0.000 0.448 69 A N -0.348 122.449 122.820 -0.037 0.000 1.859 69 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 69 A C 2.067 179.634 177.584 -0.029 0.000 1.198 69 A CA 3.058 55.080 52.037 -0.024 0.000 0.629 69 A CB -0.738 18.253 19.000 -0.016 0.000 0.830 69 A HN 0.588 nan 8.150 nan 0.000 0.446 70 K N 0.066 120.444 120.400 -0.037 0.000 2.049 70 K HA -0.259 4.061 4.320 -0.000 0.000 0.219 70 K C 1.899 178.482 176.600 -0.028 0.000 1.056 70 K CA 2.603 58.870 56.287 -0.033 0.000 0.946 70 K CB -0.345 32.125 32.500 -0.050 0.000 0.723 70 K HN 0.545 nan 8.250 nan 0.000 0.453 71 K N -0.785 119.580 120.400 -0.058 0.000 2.097 71 K HA -0.002 4.317 4.320 -0.000 0.000 0.205 71 K C 2.095 178.658 176.600 -0.061 0.000 1.050 71 K CA 1.040 57.287 56.287 -0.066 0.000 0.938 71 K CB -0.145 32.270 32.500 -0.141 0.000 0.718 71 K HN 0.301 nan 8.250 nan 0.000 0.442 72 A N 1.076 123.855 122.820 -0.068 0.000 2.067 72 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 72 A C 2.003 179.615 177.584 0.047 0.000 1.158 72 A CA 1.038 53.049 52.037 -0.043 0.000 0.661 72 A CB -0.296 18.687 19.000 -0.029 0.000 0.801 72 A HN 0.109 nan 8.150 nan 0.000 0.452 73 M N -0.365 119.260 119.600 0.041 0.000 2.064 73 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 73 M C 2.568 178.924 176.300 0.093 0.000 1.073 73 M CA 1.729 57.061 55.300 0.054 0.000 1.124 73 M CB -1.605 31.012 32.600 0.028 0.000 1.326 73 M HN 0.450 nan 8.290 nan 0.000 0.410 74 A N -0.941 121.948 122.820 0.115 0.000 2.032 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 74 A C 1.470 179.165 177.584 0.185 0.000 1.165 74 A CA 1.451 53.569 52.037 0.136 0.000 0.645 74 A CB -1.041 18.050 19.000 0.152 0.000 0.807 74 A HN 0.537 nan 8.150 nan 0.000 0.453 75 Y N 0.008 120.308 120.300 -0.001 0.000 2.537 75 Y HA 0.366 4.916 4.550 -0.000 0.000 0.303 75 Y C 1.542 177.446 175.900 0.006 0.000 1.176 75 Y CA -0.519 57.584 58.100 0.005 0.000 1.273 75 Y CB -0.677 37.789 38.460 0.010 0.000 1.110 75 Y HN 0.400 nan 8.280 nan 0.000 0.518 76 G N 1.583 110.458 108.800 0.125 0.000 2.354 76 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.278 76 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.278 76 G C -0.252 174.693 174.900 0.074 0.000 0.953 76 G CA 0.173 45.316 45.100 0.071 0.000 1.346 76 G HN 0.259 nan 8.290 nan 0.000 0.467 77 M N 0.184 119.826 119.600 0.070 0.000 2.472 77 M HA 0.638 5.118 4.480 -0.000 0.000 0.331 77 M C 0.852 177.173 176.300 0.035 0.000 1.170 77 M CA -0.368 54.965 55.300 0.055 0.000 1.009 77 M CB 1.478 34.109 32.600 0.052 0.000 1.672 77 M HN 0.355 nan 8.290 nan 0.000 0.453 78 Q N 0.696 120.513 119.800 0.029 0.000 2.419 78 Q HA 0.231 4.571 4.340 -0.000 0.000 0.187 78 Q C -0.449 175.560 176.000 0.015 0.000 0.686 78 Q CA 0.224 56.039 55.803 0.019 0.000 0.897 78 Q CB 0.597 29.345 28.738 0.018 0.000 1.263 78 Q HN 0.784 nan 8.270 nan 0.000 0.457 79 S N 1.972 117.681 115.700 0.015 0.000 2.434 79 S HA 0.525 4.995 4.470 -0.000 0.000 0.318 79 S C -0.107 174.499 174.600 0.011 0.000 1.062 79 S CA -0.628 57.578 58.200 0.010 0.000 1.116 79 S CB 0.736 63.942 63.200 0.010 0.000 0.977 79 S HN 0.198 nan 8.310 nan 0.000 0.480 80 V N -0.232 119.685 119.914 0.005 0.000 2.555 80 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 80 V C -1.131 174.954 176.094 -0.015 0.000 1.038 80 V CA -0.955 61.346 62.300 0.002 0.000 0.887 80 V CB 1.413 33.240 31.823 0.007 0.000 0.991 80 V HN 0.612 nan 8.190 nan 0.000 0.434 81 D N 3.395 123.778 120.400 -0.029 0.000 2.249 81 D HA 0.531 5.171 4.640 -0.000 0.000 0.246 81 D C -0.306 175.933 176.300 -0.101 0.000 1.114 81 D CA -0.009 53.956 54.000 -0.058 0.000 0.854 81 D CB 1.885 42.648 40.800 -0.063 0.000 1.132 81 D HN 0.567 nan 8.370 nan 0.000 0.461 82 V N 4.207 124.065 119.914 -0.093 0.000 2.465 82 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 82 V C 0.034 176.034 176.094 -0.157 0.000 1.045 82 V CA -0.384 61.849 62.300 -0.111 0.000 0.938 82 V CB 0.925 32.712 31.823 -0.060 0.000 0.986 82 V HN 0.494 nan 8.190 nan 0.000 0.467 83 I N 6.066 126.494 120.570 -0.235 0.000 2.512 83 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 83 I C -0.495 175.553 176.117 -0.115 0.000 1.069 83 I CA -0.725 60.435 61.300 -0.233 0.000 1.056 83 I CB 2.172 39.906 38.000 -0.444 0.000 1.229 83 I HN 0.463 nan 8.210 nan 0.000 0.429 84 V N 3.685 123.576 119.914 -0.038 0.000 2.732 84 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 84 V C -0.369 175.754 176.094 0.047 0.000 1.053 84 V CA -0.720 61.591 62.300 0.018 0.000 0.957 84 V CB 1.879 33.702 31.823 -0.000 0.000 1.018 84 V HN 0.745 nan 8.190 nan 0.000 0.452 85 R N 1.791 122.336 120.500 0.075 0.000 2.510 85 R HA 0.665 5.005 4.340 -0.000 0.000 0.294 85 R C -0.100 176.197 176.300 -0.005 0.000 1.056 85 R CA -0.044 56.104 56.100 0.080 0.000 0.918 85 R CB 1.769 32.180 30.300 0.185 0.000 1.187 85 R HN 1.787 nan 8.270 nan 0.000 0.437 86 G N 1.831 110.621 108.800 -0.017 0.000 3.019 86 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 86 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 86 G C -0.149 174.668 174.900 -0.138 0.000 1.056 86 G CA -0.787 44.275 45.100 -0.063 0.000 0.774 86 G HN 0.473 nan 8.290 nan 0.000 0.583 87 T N 0.773 115.241 114.554 -0.143 0.000 2.788 87 T HA 0.556 4.905 4.350 -0.000 0.000 0.333 87 T C 1.090 175.530 174.700 -0.434 0.000 1.090 87 T CA 1.310 63.279 62.100 -0.218 0.000 1.094 87 T CB 1.138 69.909 68.868 -0.161 0.000 0.999 87 T HN 2.254 nan 8.240 nan 0.000 0.549 88 G N -1.145 107.438 108.800 -0.361 0.000 2.380 88 G HA2 0.532 4.492 3.960 -0.000 0.000 0.305 88 G HA3 0.532 4.492 3.960 -0.000 0.000 0.305 88 G C 0.383 175.172 174.900 -0.184 0.000 1.672 88 G CA 0.023 44.893 45.100 -0.382 0.000 0.904 88 G HN 0.765 nan 8.290 nan 0.000 0.686 89 A N 0.932 123.672 122.820 -0.134 0.000 1.873 89 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 89 A C 2.499 180.066 177.584 -0.028 0.000 1.269 89 A CA 3.151 55.158 52.037 -0.050 0.000 0.671 89 A CB -0.982 18.012 19.000 -0.010 0.000 0.842 89 A HN 2.169 nan 8.150 nan 0.000 0.460 90 G N -1.765 107.024 108.800 -0.017 0.000 3.210 90 G HA2 0.099 4.059 3.960 -0.000 0.000 0.220 90 G HA3 0.099 4.059 3.960 -0.000 0.000 0.220 90 G C 1.264 176.155 174.900 -0.014 0.000 1.200 90 G CA 0.534 45.636 45.100 0.003 0.000 0.834 90 G HN 0.436 nan 8.290 nan 0.000 0.524 91 R N 0.664 121.139 120.500 -0.042 0.000 2.070 91 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 91 R C 2.077 178.363 176.300 -0.023 0.000 1.137 91 R CA 1.675 57.749 56.100 -0.044 0.000 0.945 91 R CB -0.270 29.984 30.300 -0.077 0.000 0.845 91 R HN 0.326 nan 8.270 nan 0.000 0.430 92 E N 0.635 120.823 120.200 -0.021 0.000 2.015 92 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 92 E C 1.893 178.493 176.600 -0.000 0.000 0.991 92 E CA 1.203 57.597 56.400 -0.010 0.000 0.802 92 E CB -0.182 29.513 29.700 -0.009 0.000 0.759 92 E HN 0.209 nan 8.360 nan 0.000 0.447 93 Q N -0.522 119.283 119.800 0.008 0.000 2.576 93 Q HA -0.087 4.253 4.340 -0.000 0.000 0.218 93 Q C 1.561 177.569 176.000 0.014 0.000 0.983 93 Q CA 0.932 56.747 55.803 0.020 0.000 0.920 93 Q CB -0.030 28.731 28.738 0.039 0.000 0.973 93 Q HN 0.316 nan 8.270 nan 0.000 0.528 94 A N 0.010 122.834 122.820 0.006 0.000 1.935 94 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 94 A C 1.847 179.433 177.584 0.004 0.000 1.178 94 A CA 0.519 52.559 52.037 0.005 0.000 0.640 94 A CB 0.030 19.035 19.000 0.009 0.000 0.825 94 A HN 0.216 nan 8.150 nan 0.000 0.447 95 I N -0.307 120.263 120.570 0.001 0.000 2.270 95 I HA -0.067 4.103 4.170 -0.000 0.000 0.239 95 I C 2.293 178.409 176.117 -0.000 0.000 1.080 95 I CA 0.951 62.250 61.300 -0.002 0.000 1.383 95 I CB -1.667 36.330 38.000 -0.006 0.000 1.097 95 I HN 0.279 nan 8.210 nan 0.000 0.420 96 R N 1.031 121.533 120.500 0.002 0.000 2.204 96 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 96 R C 2.225 178.528 176.300 0.006 0.000 1.172 96 R CA 1.648 57.751 56.100 0.005 0.000 0.994 96 R CB -0.433 29.873 30.300 0.010 0.000 0.874 96 R HN 0.456 nan 8.270 nan 0.000 0.462 97 A N 0.987 123.810 122.820 0.005 0.000 1.872 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 97 A C 2.010 179.593 177.584 -0.003 0.000 1.187 97 A CA 0.719 52.756 52.037 0.001 0.000 0.614 97 A CB -0.349 18.647 19.000 -0.006 0.000 0.826 97 A HN 0.193 nan 8.150 nan 0.000 0.442 98 L N 0.207 121.428 121.223 -0.003 0.000 2.651 98 L HA -0.191 4.148 4.340 -0.000 0.000 0.236 98 L C 2.354 179.222 176.870 -0.003 0.000 1.173 98 L CA 0.304 55.142 54.840 -0.004 0.000 0.843 98 L CB -0.429 41.628 42.059 -0.003 0.000 0.964 98 L HN 0.470 nan 8.230 nan 0.000 0.454 99 Q N 0.465 120.264 119.800 -0.001 0.000 2.019 99 Q HA 0.084 4.424 4.340 -0.000 0.000 0.195 99 Q C 1.869 177.869 176.000 0.000 0.000 0.981 99 Q CA 1.159 56.962 55.803 -0.001 0.000 0.832 99 Q CB -0.508 28.230 28.738 0.001 0.000 0.902 99 Q HN 0.361 nan 8.270 nan 0.000 0.461 100 A N 2.079 124.900 122.820 0.002 0.000 2.478 100 A HA 0.057 4.377 4.320 -0.000 0.000 0.239 100 A C 1.581 179.165 177.584 -0.000 0.000 1.480 100 A CA 0.747 52.785 52.037 0.002 0.000 1.308 100 A CB -0.760 18.243 19.000 0.005 0.000 0.899 100 A HN 0.399 nan 8.150 nan 0.000 0.600 101 S N -1.848 113.851 115.700 -0.002 0.000 2.475 101 S HA 0.409 4.879 4.470 -0.000 0.000 0.224 101 S C 1.440 176.039 174.600 -0.002 0.000 1.042 101 S CA 1.001 59.198 58.200 -0.004 0.000 0.935 101 S CB -0.011 63.186 63.200 -0.005 0.000 0.801 101 S HN 1.773 nan 8.310 nan 0.000 0.509 102 G N 0.690 109.490 108.800 0.000 0.000 2.192 102 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.193 102 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.193 102 G C -0.201 174.701 174.900 0.004 0.000 0.999 102 G CA -0.050 45.051 45.100 0.002 0.000 0.659 102 G HN 0.396 nan 8.290 nan 0.000 0.503 103 L N 0.937 122.162 121.223 0.003 0.000 2.334 103 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 103 L C 0.679 177.550 176.870 0.002 0.000 1.036 103 L CA -0.447 54.396 54.840 0.004 0.000 0.807 103 L CB 1.561 43.622 42.059 0.004 0.000 1.231 103 L HN 0.367 nan 8.230 nan 0.000 0.438 104 Q N 2.356 122.158 119.800 0.003 0.000 2.406 104 Q HA 0.231 4.571 4.340 -0.000 0.000 0.242 104 Q C -0.299 175.700 176.000 -0.002 0.000 1.036 104 Q CA -0.544 55.260 55.803 0.001 0.000 0.904 104 Q CB 0.972 29.712 28.738 0.002 0.000 1.244 104 Q HN 0.543 nan 8.270 nan 0.000 0.478 105 V N 2.836 122.748 119.914 -0.004 0.000 2.357 105 V HA -0.019 4.100 4.120 -0.000 0.000 0.239 105 V C 1.235 177.323 176.094 -0.010 0.000 1.168 105 V CA -0.109 62.186 62.300 -0.009 0.000 1.262 105 V CB -0.310 31.507 31.823 -0.010 0.000 1.314 105 V HN 0.773 nan 8.190 nan 0.000 0.486 106 K N 4.327 124.720 120.400 -0.011 0.000 2.044 106 K HA -0.223 4.096 4.320 -0.000 0.000 0.224 106 K C 1.003 177.594 176.600 -0.014 0.000 1.056 106 K CA 2.302 58.583 56.287 -0.011 0.000 0.962 106 K CB -0.210 32.283 32.500 -0.012 0.000 0.730 106 K HN 1.206 nan 8.250 nan 0.000 0.453 107 S N -2.691 112.996 115.700 -0.022 0.000 2.703 107 S HA 0.598 5.067 4.470 -0.000 0.000 0.273 107 S C -1.059 173.521 174.600 -0.034 0.000 1.178 107 S CA -1.014 57.172 58.200 -0.024 0.000 0.838 107 S CB 0.821 64.007 63.200 -0.022 0.000 1.178 107 S HN 0.055 nan 8.310 nan 0.000 0.494 108 I N 0.650 121.200 120.570 -0.033 0.000 2.656 108 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 108 I C -1.542 174.552 176.117 -0.038 0.000 1.144 108 I CA -0.908 60.368 61.300 -0.040 0.000 1.038 108 I CB 2.318 40.300 38.000 -0.030 0.000 1.244 108 I HN 0.562 nan 8.210 nan 0.000 0.420 109 V N 3.341 123.225 119.914 -0.049 0.000 2.733 109 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 109 V C -0.974 175.100 176.094 -0.033 0.000 1.084 109 V CA -0.597 61.680 62.300 -0.038 0.000 0.905 109 V CB 2.360 34.159 31.823 -0.040 0.000 1.010 109 V HN 0.762 nan 8.190 nan 0.000 0.424 110 D N 2.447 122.838 120.400 -0.015 0.000 2.312 110 D HA 0.322 4.962 4.640 -0.000 0.000 0.252 110 D C -0.050 176.256 176.300 0.011 0.000 1.150 110 D CA 0.180 54.179 54.000 -0.003 0.000 0.870 110 D CB 1.251 42.052 40.800 0.001 0.000 1.153 110 D HN 0.579 nan 8.370 nan 0.000 0.457 111 D N 2.624 123.039 120.400 0.025 0.000 2.650 111 D HA 0.077 4.717 4.640 -0.000 0.000 0.265 111 D C -0.556 175.783 176.300 0.066 0.000 1.339 111 D CA -0.245 53.782 54.000 0.046 0.000 0.816 111 D CB 0.182 41.015 40.800 0.055 0.000 1.091 111 D HN 0.293 nan 8.370 nan 0.000 0.483 112 T N 3.657 118.245 114.554 0.056 0.000 2.831 112 T HA 0.131 4.480 4.350 -0.000 0.000 0.291 112 T C -2.137 172.608 174.700 0.074 0.000 0.981 112 T CA -0.454 61.684 62.100 0.065 0.000 1.174 112 T CB 0.964 69.859 68.868 0.046 0.000 0.929 112 T HN 0.214 nan 8.240 nan 0.000 0.532 113 P HA 0.443 nan 4.420 nan 0.000 0.284 113 P C -1.093 176.263 177.300 0.094 0.000 1.253 113 P CA -0.512 62.640 63.100 0.087 0.000 0.800 113 P CB 1.301 33.051 31.700 0.083 0.000 0.961 114 V N 4.881 124.859 119.914 0.107 0.000 2.569 114 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 114 V C -2.443 173.754 176.094 0.171 0.000 1.044 114 V CA -2.096 60.274 62.300 0.117 0.000 0.874 114 V CB 1.840 33.718 31.823 0.093 0.000 1.002 114 V HN 0.553 nan 8.190 nan 0.000 0.424 115 P HA 0.296 nan 4.420 nan 0.000 0.276 115 P C -0.496 176.959 177.300 0.259 0.000 1.230 115 P CA -0.070 63.129 63.100 0.164 0.000 0.776 115 P CB 0.573 32.327 31.700 0.090 0.000 0.888 116 H N 1.825 120.907 119.070 0.020 0.000 3.383 116 H HA 0.105 4.661 4.556 -0.000 0.000 0.283 116 H C 0.564 175.902 175.328 0.017 0.000 1.218 116 H CA -0.125 55.934 56.048 0.018 0.000 1.223 116 H CB -1.711 28.060 29.762 0.014 0.000 1.352 116 H HN 0.568 nan 8.280 nan 0.000 0.654 117 N N -0.416 118.360 118.700 0.126 0.000 2.590 117 N HA -0.158 4.582 4.740 -0.000 0.000 0.273 117 N C 0.691 176.241 175.510 0.067 0.000 1.210 117 N CA 0.169 53.264 53.050 0.076 0.000 0.676 117 N CB -0.739 37.781 38.487 0.055 0.000 0.881 117 N HN 0.663 nan 8.380 nan 0.000 0.550 118 G N 0.552 109.386 108.800 0.057 0.000 2.687 118 G HA2 0.214 4.174 3.960 -0.000 0.000 0.222 118 G HA3 0.214 4.174 3.960 -0.000 0.000 0.222 118 G C 0.193 175.106 174.900 0.022 0.000 1.445 118 G CA 0.570 45.691 45.100 0.035 0.000 0.836 118 G HN 0.521 nan 8.290 nan 0.000 0.598 119 C N 0.942 120.252 119.300 0.018 0.000 2.358 119 C HA 0.695 5.155 4.460 -0.000 0.000 0.342 119 C C 0.690 175.686 174.990 0.010 0.000 1.234 119 C CA -1.037 57.986 59.018 0.008 0.000 1.969 119 C CB 0.950 28.688 27.740 -0.004 0.000 2.346 119 C HN 0.603 nan 8.230 nan 0.000 0.525 120 R N 2.349 122.853 120.500 0.006 0.000 2.537 120 R HA 0.328 4.668 4.340 -0.000 0.000 0.280 120 R C -2.346 173.954 176.300 -0.000 0.000 1.058 120 R CA -0.261 55.844 56.100 0.010 0.000 1.057 120 R CB 0.065 30.369 30.300 0.007 0.000 0.973 120 R HN 0.535 nan 8.270 nan 0.000 0.438 121 P HA 0.222 nan 4.420 nan 0.000 0.280 121 P C -0.973 176.322 177.300 -0.007 0.000 1.272 121 P CA -0.746 62.351 63.100 -0.006 0.000 0.819 121 P CB 0.673 32.418 31.700 0.076 0.000 1.122 122 K N 0.418 120.781 120.400 -0.061 0.000 2.344 122 K HA -0.063 4.257 4.320 -0.000 0.000 0.260 122 K C 1.397 178.031 176.600 0.058 0.000 0.988 122 K CA 0.197 56.469 56.287 -0.024 0.000 0.909 122 K CB 0.254 32.714 32.500 -0.067 0.000 0.968 122 K HN 0.397 nan 8.250 nan 0.000 0.505 123 K N 2.003 122.433 120.400 0.050 0.000 2.032 123 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 123 K C 1.948 178.605 176.600 0.095 0.000 1.048 123 K CA 1.716 58.038 56.287 0.057 0.000 0.927 123 K CB -0.014 32.507 32.500 0.035 0.000 0.712 123 K HN 0.411 nan 8.250 nan 0.000 0.441 124 K N -0.238 120.239 120.400 0.128 0.000 2.032 124 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 124 K C 1.931 178.632 176.600 0.169 0.000 1.054 124 K CA 2.208 58.589 56.287 0.157 0.000 0.941 124 K CB -0.250 32.401 32.500 0.251 0.000 0.720 124 K HN 0.123 nan 8.250 nan 0.000 0.449 125 F N 0.648 120.572 119.950 -0.043 0.000 2.293 125 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 125 F C 2.388 178.174 175.800 -0.024 0.000 1.089 125 F CA 0.729 58.704 58.000 -0.042 0.000 1.377 125 F CB -0.493 38.483 39.000 -0.040 0.000 1.051 125 F HN 0.081 nan 8.300 nan 0.000 0.511 126 R N 0.959 121.567 120.500 0.180 0.000 2.332 126 R HA -0.187 4.152 4.340 -0.000 0.000 0.239 126 R C 2.027 178.359 176.300 0.053 0.000 1.160 126 R CA 0.818 56.974 56.100 0.094 0.000 1.020 126 R CB -0.105 30.234 30.300 0.065 0.000 0.859 126 R HN 0.028 nan 8.270 nan 0.000 0.478 127 K N 0.613 121.034 120.400 0.035 0.000 2.089 127 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 127 K C 0.641 177.245 176.600 0.007 0.000 1.048 127 K CA 1.333 57.624 56.287 0.007 0.000 0.926 127 K CB -0.568 31.918 32.500 -0.023 0.000 0.714 127 K HN 0.273 nan 8.250 nan 0.000 0.448 128 A N 1.984 124.811 122.820 0.012 0.000 2.476 128 A HA 0.122 4.441 4.320 -0.000 0.000 0.275 128 A C 0.516 178.112 177.584 0.020 0.000 1.133 128 A CA 0.237 52.282 52.037 0.013 0.000 0.797 128 A CB 0.083 19.094 19.000 0.018 0.000 1.081 128 A HN 0.212 nan 8.150 nan 0.000 0.510 129 S N 0.000 115.708 115.700 0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.014 0.000 1.107 129 S CB 0.000 63.206 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517