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 2xsy_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 0.000 176.585 176.600 -0.024 0.000 0.988 11 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 11 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 12 R N 2.267 122.773 120.500 0.010 0.000 2.697 12 R HA -0.006 4.334 4.340 -0.000 0.000 0.265 12 R C -0.934 175.391 176.300 0.041 0.000 1.009 12 R CA 1.105 57.221 56.100 0.027 0.000 1.099 12 R CB 0.351 30.678 30.300 0.046 0.000 0.965 12 R HN 0.294 nan 8.270 nan 0.000 0.428 13 Q N 2.528 122.351 119.800 0.038 0.000 2.268 13 Q HA 0.333 4.673 4.340 -0.000 0.000 0.266 13 Q C -1.495 174.534 176.000 0.049 0.000 1.006 13 Q CA -0.828 55.007 55.803 0.053 0.000 0.824 13 Q CB 2.587 31.337 28.738 0.018 0.000 1.306 13 Q HN 0.531 nan 8.270 nan 0.000 0.424 14 V N -1.499 118.453 119.914 0.063 0.000 2.680 14 V HA 0.915 5.034 4.120 -0.000 0.000 0.309 14 V C 0.097 176.218 176.094 0.044 0.000 1.052 14 V CA -0.415 61.911 62.300 0.044 0.000 0.908 14 V CB 1.590 33.438 31.823 0.041 0.000 1.001 14 V HN 0.866 nan 8.190 nan 0.000 0.431 15 A N 2.374 125.211 122.820 0.029 0.000 2.348 15 A HA 0.491 4.811 4.320 -0.000 0.000 0.224 15 A C 1.150 178.742 177.584 0.014 0.000 1.227 15 A CA 0.580 52.632 52.037 0.024 0.000 0.885 15 A CB 0.055 19.066 19.000 0.018 0.000 0.933 15 A HN 0.986 nan 8.150 nan 0.000 0.506 16 S N -0.051 115.655 115.700 0.010 0.000 2.594 16 S HA 0.619 5.089 4.470 -0.000 0.000 0.322 16 S C 0.185 174.783 174.600 -0.003 0.000 1.085 16 S CA 0.091 58.291 58.200 0.000 0.000 1.116 16 S CB 0.383 63.583 63.200 -0.001 0.000 0.979 16 S HN 0.691 nan 8.310 nan 0.000 0.465 17 G N 3.379 112.171 108.800 -0.013 0.000 3.135 17 G HA2 0.665 4.625 3.960 -0.000 0.000 0.278 17 G HA3 0.665 4.625 3.960 -0.000 0.000 0.278 17 G C -1.347 173.517 174.900 -0.059 0.000 1.302 17 G CA -0.779 44.307 45.100 -0.023 0.000 0.880 17 G HN 0.609 nan 8.290 nan 0.000 0.574 18 R N -1.104 119.344 120.500 -0.086 0.000 2.795 18 R HA 0.673 5.013 4.340 -0.000 0.000 0.275 18 R C -1.171 175.026 176.300 -0.171 0.000 0.981 18 R CA -0.746 55.244 56.100 -0.184 0.000 0.917 18 R CB 2.458 32.563 30.300 -0.325 0.000 1.202 18 R HN 0.654 nan 8.270 nan 0.000 0.469 19 A N 2.623 125.322 122.820 -0.202 0.000 2.310 19 A HA 0.478 4.797 4.320 -0.000 0.000 0.304 19 A C -1.453 176.063 177.584 -0.113 0.000 1.231 19 A CA -0.463 51.518 52.037 -0.094 0.000 0.799 19 A CB 0.414 19.387 19.000 -0.044 0.000 1.162 19 A HN 0.698 nan 8.150 nan 0.000 0.486 20 Y N 2.330 122.652 120.300 0.037 0.000 2.335 20 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 20 Y C -0.208 175.730 175.900 0.063 0.000 0.987 20 Y CA -0.494 57.632 58.100 0.042 0.000 1.140 20 Y CB 1.449 39.937 38.460 0.047 0.000 1.173 20 Y HN 0.518 nan 8.280 nan 0.000 0.486 21 I N 3.306 124.015 120.570 0.233 0.000 2.339 21 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 21 I C -0.423 175.797 176.117 0.171 0.000 0.994 21 I CA -0.577 60.824 61.300 0.168 0.000 1.191 21 I CB 0.915 38.974 38.000 0.099 0.000 1.343 21 I HN 0.561 nan 8.210 nan 0.000 0.458 22 H N 5.672 124.786 119.070 0.073 0.000 2.632 22 H HA 0.747 5.303 4.556 -0.000 0.000 0.258 22 H C -0.703 174.651 175.328 0.043 0.000 1.278 22 H CA -0.664 55.414 56.048 0.049 0.000 1.352 22 H CB 0.615 30.395 29.762 0.030 0.000 1.418 22 H HN 0.737 nan 8.280 nan 0.000 0.513 23 A N 3.716 126.655 122.820 0.199 0.000 2.260 23 A HA 0.502 4.822 4.320 -0.000 0.000 0.308 23 A C -0.062 177.598 177.584 0.126 0.000 1.254 23 A CA -0.266 51.849 52.037 0.130 0.000 0.874 23 A CB 0.421 19.444 19.000 0.038 0.000 1.153 23 A HN 0.714 nan 8.150 nan 0.000 0.527 24 S N 1.517 117.301 115.700 0.140 0.000 2.894 24 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 24 S C 0.129 174.785 174.600 0.094 0.000 1.054 24 S CA -0.326 57.992 58.200 0.198 0.000 0.903 24 S CB 0.092 63.451 63.200 0.266 0.000 1.356 24 S HN 0.479 nan 8.310 nan 0.000 0.626 25 Y N 0.777 121.130 120.300 0.088 0.000 2.482 25 Y HA 0.419 4.969 4.550 -0.000 0.000 0.270 25 Y C 1.458 177.390 175.900 0.054 0.000 1.152 25 Y CA -0.204 57.931 58.100 0.058 0.000 1.292 25 Y CB -0.075 38.408 38.460 0.038 0.000 1.070 25 Y HN 0.493 nan 8.280 nan 0.000 0.528 26 N N -0.017 118.798 118.700 0.192 0.000 2.170 26 N HA 0.102 4.841 4.740 -0.000 0.000 0.222 26 N C -0.763 174.804 175.510 0.095 0.000 1.218 26 N CA 0.179 53.307 53.050 0.130 0.000 0.889 26 N CB 0.576 39.134 38.487 0.118 0.000 1.083 26 N HN 0.231 nan 8.380 nan 0.000 0.520 27 N N -1.023 117.731 118.700 0.091 0.000 4.059 27 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 27 N C -2.059 173.495 175.510 0.074 0.000 1.159 27 N CA -0.121 52.975 53.050 0.077 0.000 0.967 27 N CB 0.879 39.405 38.487 0.065 0.000 1.589 27 N HN -0.278 nan 8.380 nan 0.000 0.549 28 T N 2.850 117.446 114.554 0.070 0.000 2.807 28 T HA 0.682 5.032 4.350 -0.000 0.000 0.279 28 T C -0.826 173.922 174.700 0.080 0.000 0.993 28 T CA -0.493 61.651 62.100 0.074 0.000 0.970 28 T CB 0.476 69.377 68.868 0.054 0.000 0.950 28 T HN 0.486 nan 8.240 nan 0.000 0.441 29 I N 2.699 123.329 120.570 0.100 0.000 2.610 29 I HA 0.696 4.866 4.170 -0.000 0.000 0.289 29 I C -1.502 174.706 176.117 0.151 0.000 1.163 29 I CA -1.152 60.218 61.300 0.116 0.000 1.044 29 I CB 1.562 39.609 38.000 0.078 0.000 1.251 29 I HN 0.484 nan 8.210 nan 0.000 0.424 30 V N 2.818 122.828 119.914 0.160 0.000 2.487 30 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 30 V C -0.499 175.720 176.094 0.209 0.000 1.028 30 V CA -0.221 62.178 62.300 0.166 0.000 0.860 30 V CB 1.339 33.226 31.823 0.107 0.000 0.991 30 V HN 0.837 nan 8.190 nan 0.000 0.427 31 T N 5.972 120.665 114.554 0.230 0.000 2.812 31 T HA 0.704 5.054 4.350 -0.000 0.000 0.282 31 T C -0.685 174.147 174.700 0.220 0.000 0.990 31 T CA -0.313 61.941 62.100 0.256 0.000 0.960 31 T CB 0.850 69.840 68.868 0.204 0.000 0.948 31 T HN 0.705 nan 8.240 nan 0.000 0.438 32 I N 4.743 125.406 120.570 0.156 0.000 2.339 32 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 32 I C 0.628 176.791 176.117 0.076 0.000 0.994 32 I CA -0.431 60.920 61.300 0.085 0.000 1.191 32 I CB 1.789 39.806 38.000 0.027 0.000 1.343 32 I HN 0.682 nan 8.210 nan 0.000 0.458 33 T N 1.045 115.642 114.554 0.072 0.000 2.907 33 T HA 0.452 4.801 4.350 -0.000 0.000 0.290 33 T C -0.343 174.376 174.700 0.031 0.000 1.066 33 T CA -0.978 61.165 62.100 0.071 0.000 1.012 33 T CB 1.873 70.824 68.868 0.138 0.000 1.184 33 T HN 0.518 nan 8.240 nan 0.000 0.522 34 D N 0.585 121.007 120.400 0.035 0.000 2.274 34 D HA 0.187 4.827 4.640 -0.000 0.000 0.256 34 D C -1.748 174.563 176.300 0.017 0.000 1.274 34 D CA -1.505 52.510 54.000 0.025 0.000 0.998 34 D CB -0.861 39.958 40.800 0.032 0.000 1.139 34 D HN 0.296 nan 8.370 nan 0.000 0.540 35 P HA 0.011 nan 4.420 nan 0.000 0.223 35 P C -0.029 177.282 177.300 0.018 0.000 1.151 35 P CA 1.066 64.170 63.100 0.006 0.000 0.787 35 P CB 0.142 31.846 31.700 0.006 0.000 0.788 36 D N -2.309 118.109 120.400 0.030 0.000 2.369 36 D HA 0.228 4.868 4.640 -0.000 0.000 0.211 36 D C 1.436 177.771 176.300 0.059 0.000 1.077 36 D CA 0.589 54.611 54.000 0.038 0.000 0.842 36 D CB -0.205 40.613 40.800 0.031 0.000 0.947 36 D HN 0.070 nan 8.370 nan 0.000 0.509 37 G N 0.691 109.538 108.800 0.079 0.000 2.159 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 37 G C -0.084 174.883 174.900 0.111 0.000 0.986 37 G CA -0.594 44.591 45.100 0.142 0.000 0.651 37 G HN 0.232 nan 8.290 nan 0.000 0.523 38 N N 2.039 120.782 118.700 0.073 0.000 2.420 38 N HA 0.356 5.095 4.740 -0.000 0.000 0.249 38 N C -2.796 172.747 175.510 0.055 0.000 1.033 38 N CA -1.104 51.976 53.050 0.050 0.000 0.944 38 N CB 1.384 39.892 38.487 0.036 0.000 1.113 38 N HN 0.074 nan 8.380 nan 0.000 0.502 39 P HA -0.018 nan 4.420 nan 0.000 0.261 39 P C 0.546 177.871 177.300 0.042 0.000 1.173 39 P CA 0.147 63.284 63.100 0.061 0.000 0.760 39 P CB 0.781 32.505 31.700 0.041 0.000 0.783 40 I N 0.462 121.046 120.570 0.023 0.000 3.565 40 I HA 0.160 4.330 4.170 -0.000 0.000 0.287 40 I C 0.925 176.968 176.117 -0.124 0.000 1.193 40 I CA 1.136 62.396 61.300 -0.066 0.000 1.402 40 I CB -0.307 37.631 38.000 -0.103 0.000 1.284 40 I HN 0.328 nan 8.210 nan 0.000 0.454 41 T N 2.557 117.086 114.554 -0.040 0.000 3.159 41 T HA 0.409 4.759 4.350 -0.000 0.000 0.343 41 T C -2.167 172.591 174.700 0.097 0.000 1.364 41 T CA -0.666 61.412 62.100 -0.036 0.000 1.102 41 T CB 1.188 69.925 68.868 -0.218 0.000 1.263 41 T HN 0.261 nan 8.240 nan 0.000 0.477 42 W N 2.744 124.006 121.300 -0.063 0.000 2.820 42 W HA 0.864 5.523 4.660 -0.000 0.000 0.350 42 W C -1.043 175.454 176.519 -0.036 0.000 1.116 42 W CA -1.267 56.058 57.345 -0.035 0.000 1.146 42 W CB 1.014 30.460 29.460 -0.024 0.000 1.433 42 W HN 0.775 nan 8.180 nan 0.000 0.561 43 S N 0.650 116.334 115.700 -0.026 0.000 2.596 43 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 43 S C -1.077 173.565 174.600 0.070 0.000 1.155 43 S CA -0.081 57.986 58.200 -0.222 0.000 0.827 43 S CB 1.405 64.480 63.200 -0.208 0.000 1.130 43 S HN 1.044 nan 8.310 nan 0.000 0.467 44 S N 0.527 116.240 115.700 0.022 0.000 2.611 44 S HA 0.576 5.046 4.470 -0.000 0.000 0.268 44 S C 1.069 175.695 174.600 0.044 0.000 1.156 44 S CA -0.148 58.113 58.200 0.102 0.000 0.817 44 S CB 0.479 63.821 63.200 0.237 0.000 1.122 44 S HN 1.314 nan 8.310 nan 0.000 0.466 45 G N 0.622 109.459 108.800 0.061 0.000 2.503 45 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.221 45 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.221 45 G C 1.286 176.232 174.900 0.076 0.000 1.131 45 G CA 1.166 46.305 45.100 0.065 0.000 0.756 45 G HN 1.363 nan 8.290 nan 0.000 0.572 46 G N -0.010 108.842 108.800 0.087 0.000 2.421 46 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 46 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 46 G C 1.732 176.661 174.900 0.049 0.000 1.143 46 G CA 0.973 46.126 45.100 0.088 0.000 0.784 46 G HN 0.332 nan 8.290 nan 0.000 0.541 47 V N 1.571 121.492 119.914 0.012 0.000 2.343 47 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 47 V C 1.697 177.732 176.094 -0.098 0.000 1.051 47 V CA 0.764 63.015 62.300 -0.082 0.000 1.036 47 V CB -0.397 31.288 31.823 -0.231 0.000 0.654 47 V HN 0.187 nan 8.190 nan 0.000 0.451 48 I N -0.034 120.471 120.570 -0.107 0.000 3.276 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.306 48 I C 2.135 178.190 176.117 -0.103 0.000 1.060 48 I CA 0.669 61.884 61.300 -0.141 0.000 1.133 48 I CB -0.576 37.292 38.000 -0.219 0.000 1.473 48 I HN 0.230 nan 8.210 nan 0.000 0.649 49 G N 2.008 110.730 108.800 -0.129 0.000 2.649 49 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 49 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 49 G C 0.688 175.658 174.900 0.118 0.000 1.189 49 G CA 0.575 45.653 45.100 -0.037 0.000 0.777 49 G HN 0.606 nan 8.290 nan 0.000 0.602 50 Y N 0.781 121.097 120.300 0.026 0.000 2.993 50 Y HA 0.076 4.626 4.550 -0.000 0.000 0.340 50 Y C 0.895 176.812 175.900 0.029 0.000 1.273 50 Y CA 0.435 58.557 58.100 0.035 0.000 1.545 50 Y CB 0.279 38.766 38.460 0.045 0.000 1.275 50 Y HN 0.147 nan 8.280 nan 0.000 0.617 51 K N 1.417 121.930 120.400 0.188 0.000 2.527 51 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 51 K C 0.098 176.734 176.600 0.060 0.000 0.937 51 K CA 0.190 56.539 56.287 0.104 0.000 0.826 51 K CB 1.988 34.539 32.500 0.085 0.000 1.359 51 K HN 0.833 nan 8.250 nan 0.000 0.434 52 G N 1.179 110.009 108.800 0.051 0.000 2.498 52 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.251 52 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.251 52 G C 0.687 175.604 174.900 0.027 0.000 1.170 52 G CA 0.480 45.599 45.100 0.033 0.000 0.944 52 G HN 0.931 nan 8.290 nan 0.000 0.567 53 S N 0.160 115.866 115.700 0.009 0.000 2.423 53 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 53 S C 2.033 176.624 174.600 -0.015 0.000 1.014 53 S CA 1.712 59.915 58.200 0.005 0.000 0.965 53 S CB -0.137 63.062 63.200 -0.002 0.000 0.785 53 S HN 0.706 nan 8.310 nan 0.000 0.495 54 R N 1.246 121.712 120.500 -0.058 0.000 2.240 54 R HA 0.200 4.540 4.340 -0.000 0.000 0.203 54 R C 1.764 178.025 176.300 -0.065 0.000 1.011 54 R CA 0.490 56.496 56.100 -0.157 0.000 1.007 54 R CB -0.128 29.940 30.300 -0.387 0.000 0.911 54 R HN 0.459 nan 8.270 nan 0.000 0.468 55 K N 0.032 120.456 120.400 0.040 0.000 2.520 55 K HA -0.085 4.235 4.320 -0.000 0.000 0.197 55 K C 1.717 178.380 176.600 0.105 0.000 1.043 55 K CA 0.990 57.351 56.287 0.123 0.000 0.944 55 K CB 0.042 32.606 32.500 0.107 0.000 0.770 55 K HN 0.276 nan 8.250 nan 0.000 0.480 56 G N 1.007 109.848 108.800 0.068 0.000 2.447 56 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.211 56 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.211 56 G C 0.560 175.496 174.900 0.059 0.000 1.184 56 G CA 0.133 45.269 45.100 0.060 0.000 0.813 56 G HN 0.324 nan 8.290 nan 0.000 0.540 57 T N 2.465 117.055 114.554 0.059 0.000 2.860 57 T HA 0.003 4.353 4.350 -0.000 0.000 0.295 57 T C -0.239 174.531 174.700 0.117 0.000 1.041 57 T CA 0.140 62.288 62.100 0.081 0.000 1.132 57 T CB 1.021 69.947 68.868 0.097 0.000 1.072 57 T HN 0.078 nan 8.240 nan 0.000 0.504 58 P HA -0.178 nan 4.420 nan 0.000 0.216 58 P C 1.211 178.599 177.300 0.148 0.000 1.150 58 P CA 1.330 64.487 63.100 0.095 0.000 0.837 58 P CB -0.217 31.529 31.700 0.076 0.000 0.786 59 Y N 1.807 122.154 120.300 0.077 0.000 2.081 59 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 59 Y C 2.629 178.597 175.900 0.113 0.000 1.163 59 Y CA 1.660 59.818 58.100 0.097 0.000 1.135 59 Y CB -1.388 37.163 38.460 0.151 0.000 0.970 59 Y HN -0.030 nan 8.280 nan 0.000 0.498 60 A N 0.852 123.788 122.820 0.194 0.000 1.869 60 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 60 A C 2.551 180.088 177.584 -0.078 0.000 1.203 60 A CA 2.960 55.032 52.037 0.060 0.000 0.638 60 A CB -1.788 17.394 19.000 0.302 0.000 0.831 60 A HN 0.741 nan 8.150 nan 0.000 0.450 61 A N -1.008 121.809 122.820 -0.005 0.000 1.915 61 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 61 A C 2.186 179.726 177.584 -0.074 0.000 1.198 61 A CA 2.412 54.438 52.037 -0.019 0.000 0.647 61 A CB -0.852 18.153 19.000 0.010 0.000 0.825 61 A HN 0.746 nan 8.150 nan 0.000 0.456 62 Q N -0.347 119.386 119.800 -0.111 0.000 1.935 62 Q HA -0.234 4.106 4.340 -0.000 0.000 0.212 62 Q C 1.993 177.879 176.000 -0.190 0.000 1.008 62 Q CA 2.357 58.076 55.803 -0.140 0.000 0.868 62 Q CB -0.399 28.240 28.738 -0.165 0.000 0.946 62 Q HN 0.704 nan 8.270 nan 0.000 0.418 63 L N 0.001 121.026 121.223 -0.331 0.000 2.263 63 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 63 L C 2.281 179.036 176.870 -0.193 0.000 1.111 63 L CA 0.886 55.551 54.840 -0.292 0.000 0.773 63 L CB -0.641 41.163 42.059 -0.426 0.000 0.906 63 L HN 0.297 nan 8.230 nan 0.000 0.439 64 A N -0.473 122.257 122.820 -0.150 0.000 2.218 64 A HA 0.360 4.680 4.320 -0.000 0.000 0.209 64 A C 2.335 179.882 177.584 -0.061 0.000 1.168 64 A CA 0.967 52.949 52.037 -0.093 0.000 0.804 64 A CB -0.182 18.790 19.000 -0.046 0.000 0.834 64 A HN 0.363 nan 8.150 nan 0.000 0.482 65 A N -0.587 122.193 122.820 -0.067 0.000 1.973 65 A HA 0.337 4.657 4.320 -0.000 0.000 0.210 65 A C 1.940 179.493 177.584 -0.052 0.000 1.200 65 A CA 0.530 52.542 52.037 -0.041 0.000 0.707 65 A CB -0.265 18.716 19.000 -0.032 0.000 0.862 65 A HN 0.361 nan 8.150 nan 0.000 0.461 66 L N -0.278 120.902 121.223 -0.072 0.000 2.023 66 L HA -0.133 4.206 4.340 -0.000 0.000 0.205 66 L C 2.456 179.283 176.870 -0.070 0.000 1.073 66 L CA 1.689 56.490 54.840 -0.065 0.000 0.745 66 L CB -0.526 41.490 42.059 -0.071 0.000 0.900 66 L HN 0.511 nan 8.230 nan 0.000 0.435 67 D N 0.550 120.894 120.400 -0.094 0.000 2.158 67 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 67 D C 1.993 178.235 176.300 -0.098 0.000 0.995 67 D CA 1.529 55.467 54.000 -0.103 0.000 0.846 67 D CB 0.391 41.110 40.800 -0.136 0.000 0.941 67 D HN 0.311 nan 8.370 nan 0.000 0.456 68 A N 1.264 124.032 122.820 -0.086 0.000 1.845 68 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 68 A C 2.556 180.110 177.584 -0.051 0.000 1.195 68 A CA 2.616 54.611 52.037 -0.070 0.000 0.616 68 A CB -1.114 17.869 19.000 -0.030 0.000 0.832 68 A HN 0.355 nan 8.150 nan 0.000 0.443 69 A N -0.383 122.415 122.820 -0.037 0.000 1.883 69 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 69 A C 2.164 179.738 177.584 -0.017 0.000 1.186 69 A CA 2.220 54.244 52.037 -0.023 0.000 0.624 69 A CB -0.590 18.398 19.000 -0.020 0.000 0.822 69 A HN 0.561 nan 8.150 nan 0.000 0.444 70 K N -0.151 120.235 120.400 -0.024 0.000 2.001 70 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 70 K C 2.113 178.716 176.600 0.006 0.000 1.050 70 K CA 2.016 58.296 56.287 -0.012 0.000 0.934 70 K CB -0.269 32.215 32.500 -0.027 0.000 0.718 70 K HN 0.468 nan 8.250 nan 0.000 0.443 71 K N -0.177 120.212 120.400 -0.018 0.000 2.059 71 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 71 K C 2.183 178.799 176.600 0.026 0.000 1.050 71 K CA 1.703 57.985 56.287 -0.007 0.000 0.927 71 K CB -0.262 32.183 32.500 -0.090 0.000 0.714 71 K HN 0.270 nan 8.250 nan 0.000 0.447 72 A N 1.269 124.080 122.820 -0.015 0.000 1.898 72 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 72 A C 2.149 179.783 177.584 0.084 0.000 1.181 72 A CA 1.302 53.341 52.037 0.003 0.000 0.620 72 A CB -0.387 18.603 19.000 -0.016 0.000 0.819 72 A HN 0.180 nan 8.150 nan 0.000 0.442 73 M N -0.487 119.148 119.600 0.059 0.000 2.149 73 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 73 M C 2.479 178.832 176.300 0.088 0.000 1.064 73 M CA 1.437 56.772 55.300 0.059 0.000 1.102 73 M CB -0.658 31.960 32.600 0.030 0.000 1.369 73 M HN 0.509 nan 8.290 nan 0.000 0.408 74 A N -0.806 122.087 122.820 0.121 0.000 2.076 74 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 74 A C 1.420 179.067 177.584 0.106 0.000 1.160 74 A CA 1.377 53.483 52.037 0.114 0.000 0.653 74 A CB -0.822 18.268 19.000 0.149 0.000 0.801 74 A HN 0.519 nan 8.150 nan 0.000 0.455 75 Y N -0.613 119.683 120.300 -0.006 0.000 2.466 75 Y HA 0.360 4.909 4.550 -0.000 0.000 0.272 75 Y C 1.547 177.447 175.900 -0.001 0.000 1.169 75 Y CA -0.222 57.877 58.100 -0.001 0.000 1.285 75 Y CB -0.244 38.218 38.460 0.004 0.000 1.078 75 Y HN 0.427 nan 8.280 nan 0.000 0.523 76 G N 1.201 110.062 108.800 0.100 0.000 2.470 76 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.286 76 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.286 76 G C -0.405 174.533 174.900 0.063 0.000 1.115 76 G CA 0.130 45.264 45.100 0.058 0.000 1.122 76 G HN 0.173 nan 8.290 nan 0.000 0.522 77 M N -0.533 119.103 119.600 0.060 0.000 2.644 77 M HA 0.772 5.252 4.480 -0.000 0.000 0.316 77 M C 0.735 177.048 176.300 0.023 0.000 1.200 77 M CA -0.489 54.835 55.300 0.040 0.000 0.944 77 M CB 1.680 34.302 32.600 0.037 0.000 1.691 77 M HN 0.281 nan 8.290 nan 0.000 0.471 78 Q N 0.125 119.933 119.800 0.013 0.000 2.232 78 Q HA 0.253 4.593 4.340 -0.000 0.000 0.167 78 Q C -0.684 175.315 176.000 -0.000 0.000 0.632 78 Q CA 0.102 55.909 55.803 0.006 0.000 0.873 78 Q CB 0.707 29.449 28.738 0.006 0.000 1.172 78 Q HN 0.803 nan 8.270 nan 0.000 0.381 79 S N 1.084 116.782 115.700 -0.003 0.000 2.472 79 S HA 0.726 5.195 4.470 -0.000 0.000 0.303 79 S C -0.295 174.295 174.600 -0.017 0.000 1.099 79 S CA -0.606 57.588 58.200 -0.010 0.000 1.077 79 S CB 1.834 65.028 63.200 -0.009 0.000 1.031 79 S HN 0.218 nan 8.310 nan 0.000 0.487 80 V N -0.579 119.320 119.914 -0.025 0.000 2.841 80 V HA 0.653 4.773 4.120 -0.000 0.000 0.310 80 V C -1.462 174.601 176.094 -0.052 0.000 1.090 80 V CA -1.054 61.222 62.300 -0.040 0.000 0.930 80 V CB 1.497 33.297 31.823 -0.039 0.000 1.014 80 V HN 0.843 nan 8.190 nan 0.000 0.425 81 D N 2.451 122.805 120.400 -0.077 0.000 2.232 81 D HA 0.580 5.220 4.640 -0.000 0.000 0.242 81 D C -0.253 175.969 176.300 -0.130 0.000 1.093 81 D CA -0.234 53.713 54.000 -0.088 0.000 0.845 81 D CB 2.004 42.750 40.800 -0.090 0.000 1.124 81 D HN 0.607 nan 8.370 nan 0.000 0.467 82 V N 3.588 123.445 119.914 -0.095 0.000 2.509 82 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 82 V C 0.277 176.319 176.094 -0.088 0.000 1.047 82 V CA -0.542 61.704 62.300 -0.089 0.000 0.952 82 V CB 1.016 32.815 31.823 -0.041 0.000 0.988 82 V HN 0.480 nan 8.190 nan 0.000 0.469 83 I N 4.889 125.408 120.570 -0.085 0.000 2.499 83 I HA 0.495 4.664 4.170 -0.000 0.000 0.288 83 I C -0.536 175.635 176.117 0.089 0.000 1.048 83 I CA -0.849 60.452 61.300 0.002 0.000 1.062 83 I CB 2.185 40.187 38.000 0.004 0.000 1.238 83 I HN 0.540 nan 8.210 nan 0.000 0.426 84 V N 3.579 123.531 119.914 0.063 0.000 2.581 84 V HA 0.689 4.808 4.120 -0.000 0.000 0.303 84 V C -0.467 175.647 176.094 0.034 0.000 1.041 84 V CA -0.607 61.727 62.300 0.057 0.000 0.907 84 V CB 1.838 33.680 31.823 0.031 0.000 0.994 84 V HN 0.780 nan 8.190 nan 0.000 0.442 85 R N 3.182 123.680 120.500 -0.003 0.000 2.468 85 R HA 0.742 5.082 4.340 -0.000 0.000 0.302 85 R C 0.067 176.301 176.300 -0.111 0.000 1.041 85 R CA 0.125 56.177 56.100 -0.081 0.000 0.899 85 R CB 1.650 31.849 30.300 -0.168 0.000 1.167 85 R HN 1.550 nan 8.270 nan 0.000 0.483 86 G N 0.057 108.828 108.800 -0.048 0.000 2.346 86 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.294 86 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.294 86 G C -0.266 174.638 174.900 0.007 0.000 1.294 86 G CA -0.626 44.469 45.100 -0.009 0.000 0.962 86 G HN 0.282 nan 8.290 nan 0.000 0.508 87 T N 0.318 114.866 114.554 -0.009 0.000 3.275 87 T HA 0.520 4.870 4.350 -0.000 0.000 0.298 87 T C 1.157 175.707 174.700 -0.250 0.000 0.988 87 T CA 0.665 62.720 62.100 -0.075 0.000 0.936 87 T CB 0.549 69.418 68.868 0.001 0.000 1.159 87 T HN 1.638 nan 8.240 nan 0.000 0.519 88 G N 1.141 109.824 108.800 -0.196 0.000 2.614 88 G HA2 0.296 4.256 3.960 -0.000 0.000 0.229 88 G HA3 0.296 4.256 3.960 -0.000 0.000 0.229 88 G C 1.159 175.917 174.900 -0.236 0.000 1.232 88 G CA 0.053 45.011 45.100 -0.238 0.000 0.857 88 G HN 0.390 nan 8.290 nan 0.000 0.560 89 A N 2.327 125.003 122.820 -0.240 0.000 1.829 89 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 89 A C 2.458 180.006 177.584 -0.060 0.000 1.207 89 A CA 1.989 53.945 52.037 -0.135 0.000 0.622 89 A CB -1.097 17.853 19.000 -0.083 0.000 0.846 89 A HN 1.630 nan 8.150 nan 0.000 0.447 90 G N -0.840 107.944 108.800 -0.026 0.000 3.337 90 G HA2 0.079 4.039 3.960 -0.000 0.000 0.226 90 G HA3 0.079 4.039 3.960 -0.000 0.000 0.226 90 G C 1.043 175.942 174.900 -0.001 0.000 1.295 90 G CA 0.412 45.516 45.100 0.006 0.000 1.427 90 G HN 0.522 nan 8.290 nan 0.000 0.535 91 R N -0.515 119.974 120.500 -0.019 0.000 2.161 91 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 91 R C 1.770 178.070 176.300 -0.001 0.000 1.055 91 R CA 0.769 56.862 56.100 -0.011 0.000 0.996 91 R CB 0.160 30.443 30.300 -0.028 0.000 0.901 91 R HN 0.271 nan 8.270 nan 0.000 0.456 92 E N 0.406 120.605 120.200 -0.002 0.000 2.060 92 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 92 E C 1.909 178.515 176.600 0.010 0.000 0.974 92 E CA 0.814 57.217 56.400 0.004 0.000 0.808 92 E CB -0.017 29.686 29.700 0.004 0.000 0.768 92 E HN 0.118 nan 8.360 nan 0.000 0.453 93 Q N 0.321 120.130 119.800 0.015 0.000 2.152 93 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 93 Q C 1.958 177.963 176.000 0.008 0.000 0.985 93 Q CA 1.388 57.202 55.803 0.019 0.000 0.863 93 Q CB -0.632 28.127 28.738 0.035 0.000 0.904 93 Q HN 0.285 nan 8.270 nan 0.000 0.422 94 A N 1.255 124.079 122.820 0.007 0.000 1.859 94 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 94 A C 2.148 179.734 177.584 0.003 0.000 1.242 94 A CA 1.916 53.956 52.037 0.005 0.000 0.661 94 A CB -1.125 17.884 19.000 0.016 0.000 0.842 94 A HN 0.365 nan 8.150 nan 0.000 0.455 95 I N -0.780 119.794 120.570 0.006 0.000 2.044 95 I HA -0.386 3.784 4.170 -0.000 0.000 0.234 95 I C 2.799 178.917 176.117 0.001 0.000 1.031 95 I CA 2.325 63.627 61.300 0.003 0.000 1.305 95 I CB -0.719 37.284 38.000 0.004 0.000 1.026 95 I HN 0.390 nan 8.210 nan 0.000 0.392 96 R N 1.000 121.503 120.500 0.004 0.000 2.159 96 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 96 R C 2.365 178.667 176.300 0.003 0.000 1.144 96 R CA 1.973 58.076 56.100 0.005 0.000 0.961 96 R CB -0.902 29.404 30.300 0.010 0.000 0.877 96 R HN 0.511 nan 8.270 nan 0.000 0.444 97 A N 1.169 123.989 122.820 0.000 0.000 1.902 97 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 97 A C 2.251 179.829 177.584 -0.010 0.000 1.181 97 A CA 1.117 53.150 52.037 -0.006 0.000 0.623 97 A CB -0.534 18.456 19.000 -0.017 0.000 0.818 97 A HN 0.218 nan 8.150 nan 0.000 0.443 98 L N -0.786 120.431 121.223 -0.010 0.000 2.079 98 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 98 L C 2.924 179.789 176.870 -0.009 0.000 1.081 98 L CA 1.744 56.578 54.840 -0.011 0.000 0.752 98 L CB -0.621 41.433 42.059 -0.009 0.000 0.896 98 L HN 0.562 nan 8.230 nan 0.000 0.433 99 Q N -0.180 119.617 119.800 -0.006 0.000 1.975 99 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 99 Q C 1.266 177.264 176.000 -0.004 0.000 0.990 99 Q CA 1.543 57.343 55.803 -0.004 0.000 0.845 99 Q CB -0.228 28.509 28.738 -0.002 0.000 0.913 99 Q HN 0.503 nan 8.270 nan 0.000 0.420 100 A N 0.809 123.627 122.820 -0.002 0.000 3.048 100 A HA 0.154 4.474 4.320 -0.000 0.000 0.264 100 A C 0.654 178.235 177.584 -0.004 0.000 1.796 100 A CA 0.437 52.473 52.037 -0.001 0.000 1.445 100 A CB -0.442 18.559 19.000 0.002 0.000 1.074 100 A HN 0.382 nan 8.150 nan 0.000 0.621 101 S N -1.528 114.168 115.700 -0.006 0.000 2.661 101 S HA 0.457 4.926 4.470 -0.000 0.000 0.275 101 S C 1.133 175.729 174.600 -0.007 0.000 1.075 101 S CA 0.826 59.021 58.200 -0.009 0.000 1.251 101 S CB 0.067 63.259 63.200 -0.013 0.000 1.167 101 S HN 1.938 nan 8.310 nan 0.000 0.648 102 G N 1.152 109.949 108.800 -0.005 0.000 2.380 102 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.197 102 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.197 102 G C -0.161 174.737 174.900 -0.003 0.000 1.001 102 G CA -0.100 44.998 45.100 -0.003 0.000 0.668 102 G HN 0.377 nan 8.290 nan 0.000 0.483 103 L N 1.190 122.411 121.223 -0.004 0.000 2.439 103 L HA 0.519 4.858 4.340 -0.000 0.000 0.261 103 L C 0.596 177.463 176.870 -0.006 0.000 1.153 103 L CA 0.083 54.920 54.840 -0.005 0.000 0.808 103 L CB 1.337 43.391 42.059 -0.008 0.000 1.126 103 L HN 0.417 nan 8.230 nan 0.000 0.460 104 Q N 1.947 121.742 119.800 -0.007 0.000 2.357 104 Q HA 0.363 4.703 4.340 -0.000 0.000 0.266 104 Q C -0.970 175.023 176.000 -0.012 0.000 1.021 104 Q CA -0.587 55.211 55.803 -0.008 0.000 0.784 104 Q CB 1.719 30.453 28.738 -0.006 0.000 1.243 104 Q HN 0.511 nan 8.270 nan 0.000 0.465 105 V N 2.553 122.459 119.914 -0.012 0.000 2.356 105 V HA 0.247 4.367 4.120 -0.000 0.000 0.258 105 V C 0.508 176.593 176.094 -0.016 0.000 1.065 105 V CA -0.202 62.089 62.300 -0.016 0.000 0.935 105 V CB 0.575 32.390 31.823 -0.014 0.000 1.061 105 V HN 0.779 nan 8.190 nan 0.000 0.484 106 K N 3.490 123.878 120.400 -0.020 0.000 2.167 106 K HA 0.140 4.459 4.320 -0.000 0.000 0.203 106 K C 0.538 177.126 176.600 -0.020 0.000 1.052 106 K CA 1.225 57.501 56.287 -0.019 0.000 0.956 106 K CB 0.116 32.603 32.500 -0.021 0.000 0.735 106 K HN 0.934 nan 8.250 nan 0.000 0.451 107 S N -0.092 115.592 115.700 -0.026 0.000 2.583 107 S HA 0.369 4.839 4.470 -0.000 0.000 0.294 107 S C -1.191 173.392 174.600 -0.028 0.000 1.121 107 S CA -1.129 57.057 58.200 -0.023 0.000 0.910 107 S CB 0.676 63.862 63.200 -0.022 0.000 1.102 107 S HN -0.041 nan 8.310 nan 0.000 0.451 108 I N 2.150 122.708 120.570 -0.019 0.000 2.428 108 I HA 0.716 4.886 4.170 -0.000 0.000 0.296 108 I C -0.427 175.684 176.117 -0.010 0.000 0.985 108 I CA -0.459 60.831 61.300 -0.016 0.000 1.260 108 I CB 1.744 39.739 38.000 -0.008 0.000 1.389 108 I HN 0.684 nan 8.210 nan 0.000 0.484 109 V N 3.546 123.457 119.914 -0.006 0.000 2.808 109 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 109 V C -1.051 175.054 176.094 0.017 0.000 1.099 109 V CA -0.851 61.453 62.300 0.005 0.000 0.920 109 V CB 2.060 33.887 31.823 0.006 0.000 1.014 109 V HN 0.713 nan 8.190 nan 0.000 0.425 110 D N 2.268 122.679 120.400 0.019 0.000 2.443 110 D HA 0.321 4.961 4.640 -0.000 0.000 0.221 110 D C -0.451 175.865 176.300 0.026 0.000 1.097 110 D CA -0.052 53.961 54.000 0.021 0.000 0.865 110 D CB 1.051 41.862 40.800 0.017 0.000 1.034 110 D HN 0.595 nan 8.370 nan 0.000 0.511 111 D N 3.398 123.817 120.400 0.032 0.000 3.088 111 D HA 0.123 4.763 4.640 -0.000 0.000 0.310 111 D C -0.687 175.619 176.300 0.011 0.000 1.351 111 D CA -0.433 53.586 54.000 0.032 0.000 0.921 111 D CB 0.042 40.878 40.800 0.060 0.000 1.045 111 D HN 0.177 nan 8.370 nan 0.000 0.504 112 T N 2.902 117.460 114.554 0.008 0.000 2.832 112 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 112 T C -2.175 172.522 174.700 -0.005 0.000 0.968 112 T CA -0.961 61.136 62.100 -0.005 0.000 1.107 112 T CB 1.366 70.239 68.868 0.008 0.000 0.916 112 T HN 0.266 nan 8.240 nan 0.000 0.517 113 P HA 0.342 nan 4.420 nan 0.000 0.281 113 P C -1.085 176.206 177.300 -0.015 0.000 1.286 113 P CA -0.332 62.751 63.100 -0.028 0.000 0.772 113 P CB 0.841 32.514 31.700 -0.044 0.000 0.862 114 V N 6.306 126.211 119.914 -0.016 0.000 2.483 114 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 114 V C -2.372 173.684 176.094 -0.063 0.000 1.027 114 V CA -2.207 60.098 62.300 0.008 0.000 0.855 114 V CB 1.988 33.850 31.823 0.066 0.000 0.995 114 V HN 0.493 nan 8.190 nan 0.000 0.424 115 P HA 0.425 nan 4.420 nan 0.000 0.281 115 P C -0.840 176.455 177.300 -0.008 0.000 1.249 115 P CA -0.288 62.729 63.100 -0.138 0.000 0.810 115 P CB 0.779 32.440 31.700 -0.066 0.000 1.008 116 H N 1.386 120.460 119.070 0.006 0.000 2.794 116 H HA 0.233 4.789 4.556 -0.000 0.000 0.256 116 H C 0.135 175.467 175.328 0.006 0.000 1.637 116 H CA -0.438 55.613 56.048 0.006 0.000 1.222 116 H CB -1.486 28.279 29.762 0.004 0.000 1.545 116 H HN 0.542 nan 8.280 nan 0.000 0.518 117 N N 0.303 119.063 118.700 0.099 0.000 2.556 117 N HA -0.123 4.617 4.740 -0.000 0.000 0.276 117 N C 0.743 176.271 175.510 0.031 0.000 1.259 117 N CA 0.299 53.382 53.050 0.055 0.000 0.654 117 N CB -0.354 38.166 38.487 0.055 0.000 0.889 117 N HN 0.666 nan 8.380 nan 0.000 0.547 118 G N 0.575 109.381 108.800 0.009 0.000 2.548 118 G HA2 0.240 4.200 3.960 -0.000 0.000 0.221 118 G HA3 0.240 4.200 3.960 -0.000 0.000 0.221 118 G C 0.561 175.457 174.900 -0.006 0.000 1.796 118 G CA 0.725 45.821 45.100 -0.007 0.000 0.889 118 G HN 0.581 nan 8.290 nan 0.000 0.599 119 C N -0.268 119.024 119.300 -0.013 0.000 2.325 119 C HA 0.749 5.209 4.460 -0.000 0.000 0.370 119 C C 0.604 175.588 174.990 -0.010 0.000 1.217 119 C CA -0.971 58.038 59.018 -0.016 0.000 2.254 119 C CB 1.085 28.809 27.740 -0.027 0.000 2.282 119 C HN 0.649 nan 8.230 nan 0.000 0.564 120 R N 0.936 121.429 120.500 -0.012 0.000 2.457 120 R HA 0.541 4.881 4.340 -0.000 0.000 0.284 120 R C -2.644 173.648 176.300 -0.014 0.000 1.024 120 R CA -0.495 55.602 56.100 -0.005 0.000 1.025 120 R CB 0.296 30.593 30.300 -0.004 0.000 1.063 120 R HN 0.551 nan 8.270 nan 0.000 0.493 121 P HA 0.220 nan 4.420 nan 0.000 0.280 121 P C -1.257 176.031 177.300 -0.021 0.000 1.272 121 P CA -0.691 62.399 63.100 -0.016 0.000 0.819 121 P CB 0.640 32.367 31.700 0.045 0.000 1.122 122 K N 1.150 121.509 120.400 -0.068 0.000 2.379 122 K HA 0.007 4.327 4.320 -0.000 0.000 0.284 122 K C 1.249 177.875 176.600 0.043 0.000 1.044 122 K CA -0.052 56.211 56.287 -0.040 0.000 0.974 122 K CB 0.378 32.819 32.500 -0.099 0.000 0.962 122 K HN 0.406 nan 8.250 nan 0.000 0.474 123 K N 3.293 123.718 120.400 0.041 0.000 2.393 123 K HA -0.424 3.896 4.320 -0.000 0.000 0.213 123 K C 1.730 178.393 176.600 0.104 0.000 0.942 123 K CA 2.366 58.688 56.287 0.058 0.000 0.932 123 K CB -0.074 32.449 32.500 0.038 0.000 1.087 123 K HN 0.537 nan 8.250 nan 0.000 0.504 124 K N -0.782 119.714 120.400 0.160 0.000 2.020 124 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 124 K C 1.970 178.709 176.600 0.231 0.000 1.050 124 K CA 2.215 58.625 56.287 0.204 0.000 0.929 124 K CB -0.195 32.509 32.500 0.339 0.000 0.714 124 K HN 0.207 nan 8.250 nan 0.000 0.443 125 F N 0.398 120.325 119.950 -0.037 0.000 2.664 125 F HA 0.123 4.650 4.527 -0.000 0.000 0.296 125 F C 2.345 178.129 175.800 -0.026 0.000 1.125 125 F CA 0.381 58.358 58.000 -0.040 0.000 1.444 125 F CB -0.266 38.712 39.000 -0.036 0.000 1.114 125 F HN 0.055 nan 8.300 nan 0.000 0.576 126 R N 0.780 121.383 120.500 0.172 0.000 2.119 126 R HA -0.089 4.250 4.340 -0.000 0.000 0.222 126 R C 2.082 178.412 176.300 0.050 0.000 1.088 126 R CA 0.657 56.812 56.100 0.090 0.000 0.984 126 R CB 0.026 30.363 30.300 0.063 0.000 0.884 126 R HN -0.096 nan 8.270 nan 0.000 0.447 127 K N 0.412 120.834 120.400 0.036 0.000 2.163 127 K HA -0.250 4.070 4.320 -0.000 0.000 0.222 127 K C 0.613 177.217 176.600 0.006 0.000 0.990 127 K CA 2.081 58.374 56.287 0.009 0.000 0.959 127 K CB -0.978 31.513 32.500 -0.015 0.000 0.882 127 K HN 0.337 nan 8.250 nan 0.000 0.472 128 A N 1.036 123.859 122.820 0.004 0.000 2.290 128 A HA 0.376 4.696 4.320 -0.000 0.000 0.310 128 A C 0.189 177.781 177.584 0.014 0.000 1.202 128 A CA -0.250 51.790 52.037 0.005 0.000 0.837 128 A CB 1.279 20.277 19.000 -0.003 0.000 1.139 128 A HN 0.239 nan 8.150 nan 0.000 0.509 129 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 58.210 58.200 0.017 0.000 1.107 129 S CB 0.000 63.209 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517