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 3ogy_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 0.000 176.572 176.600 -0.047 0.000 0.988 11 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 11 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 12 R N 1.896 122.393 120.500 -0.005 0.000 2.679 12 R HA 0.043 4.383 4.340 0.000 0.000 0.268 12 R C -0.917 175.402 176.300 0.033 0.000 1.044 12 R CA 0.891 56.998 56.100 0.011 0.000 1.105 12 R CB 0.470 30.785 30.300 0.024 0.000 0.989 12 R HN 0.344 nan 8.270 nan 0.000 0.447 13 Q N 2.086 121.906 119.800 0.033 0.000 2.379 13 Q HA 0.480 4.820 4.340 0.000 0.000 0.278 13 Q C -1.518 174.515 176.000 0.055 0.000 1.068 13 Q CA -1.036 54.804 55.803 0.062 0.000 0.816 13 Q CB 2.807 31.566 28.738 0.035 0.000 1.387 13 Q HN 0.536 nan 8.270 nan 0.000 0.413 14 V N -2.313 117.643 119.914 0.070 0.000 2.971 14 V HA 0.889 5.009 4.120 0.000 0.000 0.309 14 V C -0.380 175.743 176.094 0.049 0.000 1.130 14 V CA -0.300 62.030 62.300 0.050 0.000 0.964 14 V CB 1.576 33.426 31.823 0.044 0.000 1.029 14 V HN 0.918 nan 8.190 nan 0.000 0.427 15 A N 2.223 125.063 122.820 0.034 0.000 2.085 15 A HA 0.418 4.738 4.320 0.000 0.000 0.208 15 A C 1.396 178.992 177.584 0.019 0.000 1.191 15 A CA 0.921 52.975 52.037 0.028 0.000 0.799 15 A CB -0.095 18.918 19.000 0.021 0.000 0.877 15 A HN 1.270 nan 8.150 nan 0.000 0.473 16 S N -0.105 115.604 115.700 0.017 0.000 2.430 16 S HA 0.567 5.037 4.470 0.000 0.000 0.289 16 S C 0.416 175.023 174.600 0.012 0.000 1.143 16 S CA 0.106 58.312 58.200 0.010 0.000 1.067 16 S CB 0.463 63.668 63.200 0.008 0.000 0.964 16 S HN 0.666 nan 8.310 nan 0.000 0.485 17 G N 3.546 112.349 108.800 0.004 0.000 3.310 17 G HA2 0.696 4.656 3.960 0.000 0.000 0.174 17 G HA3 0.696 4.656 3.960 0.000 0.000 0.174 17 G C -0.982 173.909 174.900 -0.014 0.000 1.097 17 G CA -0.752 44.352 45.100 0.007 0.000 0.795 17 G HN 0.754 nan 8.290 nan 0.000 0.670 18 R N -1.369 119.118 120.500 -0.021 0.000 2.736 18 R HA 0.571 4.911 4.340 0.000 0.000 0.250 18 R C -1.867 174.387 176.300 -0.076 0.000 1.098 18 R CA -0.153 55.898 56.100 -0.081 0.000 0.978 18 R CB 1.481 31.731 30.300 -0.082 0.000 1.263 18 R HN 1.040 nan 8.270 nan 0.000 0.460 19 A N 3.561 126.287 122.820 -0.157 0.000 2.343 19 A HA 0.658 4.978 4.320 0.000 0.000 0.308 19 A C -1.817 175.672 177.584 -0.158 0.000 1.092 19 A CA -0.427 51.563 52.037 -0.078 0.000 0.751 19 A CB 0.851 19.828 19.000 -0.038 0.000 1.203 19 A HN 0.599 nan 8.150 nan 0.000 0.452 20 Y N 1.258 121.577 120.300 0.032 0.000 2.377 20 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 20 Y C -0.330 175.605 175.900 0.058 0.000 1.011 20 Y CA -0.472 57.652 58.100 0.040 0.000 1.093 20 Y CB 2.066 40.548 38.460 0.038 0.000 1.201 20 Y HN 0.514 nan 8.280 nan 0.000 0.455 21 I N 2.901 123.613 120.570 0.237 0.000 2.382 21 I HA 0.171 4.341 4.170 0.000 0.000 0.286 21 I C -0.838 175.387 176.117 0.180 0.000 1.002 21 I CA -0.605 60.791 61.300 0.161 0.000 1.135 21 I CB 1.002 39.049 38.000 0.079 0.000 1.288 21 I HN 0.513 nan 8.210 nan 0.000 0.448 22 H N 5.758 124.867 119.070 0.064 0.000 2.685 22 H HA 0.730 5.286 4.556 0.000 0.000 0.286 22 H C -0.403 174.934 175.328 0.015 0.000 1.102 22 H CA -0.544 55.527 56.048 0.038 0.000 1.254 22 H CB 0.950 30.731 29.762 0.031 0.000 1.397 22 H HN 0.648 nan 8.280 nan 0.000 0.473 23 A N 4.468 127.133 122.820 -0.258 0.000 2.366 23 A HA 0.453 4.773 4.320 0.000 0.000 0.322 23 A C -0.197 177.186 177.584 -0.335 0.000 1.397 23 A CA -0.252 51.649 52.037 -0.226 0.000 0.984 23 A CB -0.077 18.813 19.000 -0.183 0.000 1.149 23 A HN 0.594 nan 8.150 nan 0.000 0.540 24 S N 1.920 117.481 115.700 -0.230 0.000 2.536 24 S HA 0.551 5.021 4.470 0.000 0.000 0.298 24 S C 0.498 175.029 174.600 -0.115 0.000 1.083 24 S CA -0.547 57.556 58.200 -0.161 0.000 0.995 24 S CB 0.574 63.787 63.200 0.022 0.000 1.058 24 S HN 0.489 nan 8.310 nan 0.000 0.488 25 Y N 2.603 122.914 120.300 0.018 0.000 2.274 25 Y HA 0.003 4.553 4.550 0.000 0.000 0.290 25 Y C 2.238 178.155 175.900 0.027 0.000 1.145 25 Y CA 1.127 59.236 58.100 0.015 0.000 1.203 25 Y CB -0.214 38.248 38.460 0.003 0.000 0.984 25 Y HN 0.568 nan 8.280 nan 0.000 0.533 26 N N -0.395 118.428 118.700 0.205 0.000 2.299 26 N HA 0.034 4.774 4.740 0.000 0.000 0.187 26 N C -0.377 175.198 175.510 0.109 0.000 1.099 26 N CA 0.418 53.552 53.050 0.139 0.000 0.867 26 N CB 0.162 38.730 38.487 0.135 0.000 0.974 26 N HN 0.292 nan 8.380 nan 0.000 0.477 27 N N -1.569 117.195 118.700 0.107 0.000 3.521 27 N HA 0.141 4.881 4.740 0.000 0.000 0.228 27 N C -2.025 173.545 175.510 0.101 0.000 1.328 27 N CA -0.171 52.943 53.050 0.105 0.000 0.907 27 N CB 0.736 39.297 38.487 0.123 0.000 1.487 27 N HN -0.285 nan 8.380 nan 0.000 0.503 28 T N 1.850 116.466 114.554 0.104 0.000 2.886 28 T HA 0.726 5.076 4.350 0.000 0.000 0.292 28 T C -0.936 173.849 174.700 0.143 0.000 1.012 28 T CA -0.547 61.615 62.100 0.103 0.000 0.982 28 T CB 0.584 69.481 68.868 0.049 0.000 1.018 28 T HN 0.502 nan 8.240 nan 0.000 0.451 29 I N 1.969 122.651 120.570 0.187 0.000 2.827 29 I HA 0.823 4.993 4.170 0.000 0.000 0.298 29 I C -1.743 174.496 176.117 0.202 0.000 1.235 29 I CA -1.217 60.204 61.300 0.201 0.000 1.021 29 I CB 2.056 40.175 38.000 0.198 0.000 1.259 29 I HN 0.502 nan 8.210 nan 0.000 0.427 30 V N 2.149 122.184 119.914 0.202 0.000 2.577 30 V HA 0.656 4.776 4.120 0.000 0.000 0.303 30 V C -0.459 175.772 176.094 0.228 0.000 1.042 30 V CA -0.370 62.040 62.300 0.184 0.000 0.872 30 V CB 1.164 33.059 31.823 0.119 0.000 0.998 30 V HN 0.863 nan 8.190 nan 0.000 0.423 31 T N 5.574 120.263 114.554 0.225 0.000 2.792 31 T HA 0.720 5.070 4.350 0.000 0.000 0.280 31 T C -0.615 174.219 174.700 0.222 0.000 0.990 31 T CA -0.363 61.882 62.100 0.242 0.000 0.960 31 T CB 0.604 69.568 68.868 0.160 0.000 0.939 31 T HN 0.654 nan 8.240 nan 0.000 0.439 32 I N 5.478 126.141 120.570 0.156 0.000 2.321 32 I HA 0.356 4.526 4.170 0.000 0.000 0.291 32 I C 1.208 177.383 176.117 0.097 0.000 0.998 32 I CA -0.649 60.711 61.300 0.100 0.000 1.227 32 I CB 1.676 39.691 38.000 0.024 0.000 1.368 32 I HN 0.717 nan 8.210 nan 0.000 0.466 33 T N 1.045 115.674 114.554 0.124 0.000 2.849 33 T HA 0.545 4.895 4.350 0.000 0.000 0.272 33 T C -0.406 174.339 174.700 0.076 0.000 1.046 33 T CA -0.675 61.495 62.100 0.117 0.000 0.983 33 T CB 1.344 70.327 68.868 0.192 0.000 1.721 33 T HN 0.538 nan 8.240 nan 0.000 0.594 34 D N -0.742 119.704 120.400 0.076 0.000 2.592 34 D HA 0.482 5.122 4.640 0.000 0.000 0.259 34 D C -2.206 174.129 176.300 0.057 0.000 1.144 34 D CA -2.298 51.736 54.000 0.058 0.000 1.080 34 D CB -0.103 40.731 40.800 0.056 0.000 1.225 34 D HN 0.202 nan 8.370 nan 0.000 0.619 35 P HA -0.053 nan 4.420 nan 0.000 0.218 35 P C 0.307 177.635 177.300 0.047 0.000 1.149 35 P CA 1.090 64.211 63.100 0.034 0.000 0.817 35 P CB 0.138 31.853 31.700 0.024 0.000 0.785 36 D N -1.690 118.739 120.400 0.049 0.000 2.183 36 D HA 0.028 4.668 4.640 0.000 0.000 0.203 36 D C 1.732 178.074 176.300 0.070 0.000 0.969 36 D CA 1.767 55.797 54.000 0.050 0.000 0.842 36 D CB -0.518 40.305 40.800 0.038 0.000 0.957 36 D HN 0.208 nan 8.370 nan 0.000 0.484 37 G N -0.344 108.511 108.800 0.091 0.000 2.205 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.180 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.180 37 G C -0.062 174.884 174.900 0.076 0.000 1.004 37 G CA -0.489 44.689 45.100 0.130 0.000 0.670 37 G HN 0.235 nan 8.290 nan 0.000 0.496 38 N N 2.661 121.394 118.700 0.055 0.000 2.416 38 N HA 0.293 5.033 4.740 0.000 0.000 0.265 38 N C -2.794 172.748 175.510 0.054 0.000 1.195 38 N CA -0.830 52.243 53.050 0.039 0.000 0.943 38 N CB 1.054 39.562 38.487 0.035 0.000 1.115 38 N HN 0.132 nan 8.380 nan 0.000 0.481 39 P HA 0.006 nan 4.420 nan 0.000 0.264 39 P C 0.664 178.003 177.300 0.066 0.000 1.193 39 P CA -0.044 63.097 63.100 0.068 0.000 0.763 39 P CB 0.702 32.436 31.700 0.058 0.000 0.810 40 I N 0.772 121.366 120.570 0.040 0.000 2.927 40 I HA 0.126 4.296 4.170 0.000 0.000 0.268 40 I C 0.878 176.919 176.117 -0.127 0.000 1.153 40 I CA 1.332 62.615 61.300 -0.028 0.000 1.459 40 I CB -0.709 37.248 38.000 -0.072 0.000 1.149 40 I HN 0.288 nan 8.210 nan 0.000 0.443 41 T N 1.278 115.799 114.554 -0.055 0.000 2.831 41 T HA 0.410 4.760 4.350 0.000 0.000 0.333 41 T C -2.044 172.714 174.700 0.097 0.000 1.684 41 T CA -0.629 61.430 62.100 -0.068 0.000 1.049 41 T CB 2.226 70.917 68.868 -0.296 0.000 1.518 41 T HN 0.284 nan 8.240 nan 0.000 0.491 42 W N 0.423 121.681 121.300 -0.071 0.000 3.062 42 W HA 0.866 5.526 4.660 0.000 0.000 0.336 42 W C -1.182 175.315 176.519 -0.037 0.000 1.224 42 W CA -0.928 56.392 57.345 -0.041 0.000 1.159 42 W CB 0.981 30.420 29.460 -0.035 0.000 1.454 42 W HN 0.765 nan 8.180 nan 0.000 0.569 43 S N 0.426 116.178 115.700 0.087 0.000 2.688 43 S HA 0.792 5.262 4.470 0.000 0.000 0.275 43 S C -0.919 173.812 174.600 0.219 0.000 1.175 43 S CA 0.188 58.335 58.200 -0.088 0.000 0.818 43 S CB 1.341 64.420 63.200 -0.202 0.000 1.157 43 S HN 1.132 nan 8.310 nan 0.000 0.482 44 S N -0.297 115.489 115.700 0.143 0.000 2.724 44 S HA 0.597 5.067 4.470 0.000 0.000 0.278 44 S C 1.080 175.752 174.600 0.119 0.000 1.190 44 S CA -0.105 58.207 58.200 0.186 0.000 0.860 44 S CB 0.420 63.797 63.200 0.295 0.000 1.206 44 S HN 1.242 nan 8.310 nan 0.000 0.507 45 G N 0.801 109.683 108.800 0.137 0.000 2.480 45 G HA2 0.073 4.033 3.960 0.000 0.000 0.216 45 G HA3 0.073 4.033 3.960 0.000 0.000 0.216 45 G C 1.450 176.433 174.900 0.138 0.000 1.200 45 G CA 1.030 46.216 45.100 0.143 0.000 0.782 45 G HN 1.423 nan 8.290 nan 0.000 0.554 46 G N 0.136 109.019 108.800 0.138 0.000 2.479 46 G HA2 -0.092 3.868 3.960 0.000 0.000 0.220 46 G HA3 -0.092 3.868 3.960 0.000 0.000 0.220 46 G C 1.604 176.550 174.900 0.076 0.000 1.115 46 G CA 1.336 46.508 45.100 0.119 0.000 0.757 46 G HN 0.482 nan 8.290 nan 0.000 0.560 47 V N 0.784 120.729 119.914 0.051 0.000 3.380 47 V HA 0.125 4.245 4.120 0.000 0.000 0.268 47 V C 1.281 177.338 176.094 -0.062 0.000 1.168 47 V CA 0.035 62.313 62.300 -0.036 0.000 1.156 47 V CB -0.804 30.930 31.823 -0.149 0.000 0.785 47 V HN 0.167 nan 8.190 nan 0.000 0.487 48 I N 0.893 121.440 120.570 -0.039 0.000 3.674 48 I HA 0.427 4.597 4.170 0.000 0.000 0.287 48 I C 1.973 178.040 176.117 -0.082 0.000 1.270 48 I CA 0.123 61.368 61.300 -0.092 0.000 0.949 48 I CB -0.026 37.893 38.000 -0.135 0.000 1.474 48 I HN 0.129 nan 8.210 nan 0.000 0.636 49 G N 0.113 108.806 108.800 -0.179 0.000 2.708 49 G HA2 -0.122 3.838 3.960 0.000 0.000 0.210 49 G HA3 -0.122 3.838 3.960 0.000 0.000 0.210 49 G C 0.328 175.236 174.900 0.013 0.000 1.141 49 G CA 0.201 45.229 45.100 -0.120 0.000 0.788 49 G HN 0.469 nan 8.290 nan 0.000 0.531 50 Y N -0.083 120.249 120.300 0.053 0.000 2.327 50 Y HA 0.401 4.951 4.550 0.000 0.000 0.336 50 Y C 0.533 176.465 175.900 0.054 0.000 1.035 50 Y CA -0.769 57.368 58.100 0.062 0.000 1.165 50 Y CB 1.361 39.869 38.460 0.081 0.000 1.181 50 Y HN -0.128 nan 8.280 nan 0.000 0.494 51 K N 3.498 124.036 120.400 0.230 0.000 2.756 51 K HA 0.501 4.821 4.320 0.000 0.000 0.218 51 K C -0.440 176.215 176.600 0.092 0.000 1.057 51 K CA -0.106 56.262 56.287 0.135 0.000 1.056 51 K CB 0.482 33.047 32.500 0.109 0.000 1.235 51 K HN 0.953 nan 8.250 nan 0.000 0.547 52 G N 0.281 109.126 108.800 0.075 0.000 2.520 52 G HA2 -0.126 3.834 3.960 0.000 0.000 0.067 52 G HA3 -0.126 3.834 3.960 0.000 0.000 0.067 52 G C 0.280 175.203 174.900 0.038 0.000 0.977 52 G CA 0.110 45.239 45.100 0.048 0.000 1.152 52 G HN 0.342 nan 8.290 nan 0.000 0.479 53 S N 0.444 116.153 115.700 0.016 0.000 2.458 53 S HA 0.067 4.537 4.470 0.000 0.000 0.223 53 S C 1.955 176.542 174.600 -0.021 0.000 1.019 53 S CA 1.069 59.275 58.200 0.010 0.000 0.937 53 S CB -0.146 63.055 63.200 0.003 0.000 0.788 53 S HN 0.564 nan 8.310 nan 0.000 0.511 54 R N 1.875 122.335 120.500 -0.066 0.000 2.211 54 R HA -0.032 4.308 4.340 0.000 0.000 0.240 54 R C 2.016 178.244 176.300 -0.121 0.000 1.144 54 R CA 1.285 57.266 56.100 -0.197 0.000 0.992 54 R CB -0.431 29.682 30.300 -0.312 0.000 0.869 54 R HN 0.495 nan 8.270 nan 0.000 0.462 55 K N 0.055 120.465 120.400 0.017 0.000 2.097 55 K HA -0.069 4.251 4.320 0.000 0.000 0.205 55 K C 2.146 178.790 176.600 0.075 0.000 1.050 55 K CA 1.331 57.673 56.287 0.091 0.000 0.938 55 K CB -0.146 32.416 32.500 0.103 0.000 0.718 55 K HN 0.314 nan 8.250 nan 0.000 0.442 56 G N 1.196 110.024 108.800 0.048 0.000 2.650 56 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 56 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 56 G C 0.395 175.314 174.900 0.032 0.000 1.136 56 G CA 0.107 45.235 45.100 0.046 0.000 0.789 56 G HN 0.179 nan 8.290 nan 0.000 0.536 57 T N 2.517 117.083 114.554 0.021 0.000 2.937 57 T HA 0.141 4.491 4.350 0.000 0.000 0.316 57 T C -0.966 173.773 174.700 0.065 0.000 1.079 57 T CA -0.621 61.497 62.100 0.030 0.000 1.131 57 T CB 1.708 70.582 68.868 0.009 0.000 1.000 57 T HN 0.006 nan 8.240 nan 0.000 0.549 58 P HA -0.150 nan 4.420 nan 0.000 0.216 58 P C 1.324 178.689 177.300 0.107 0.000 1.153 58 P CA 1.144 64.285 63.100 0.068 0.000 0.848 58 P CB -0.093 31.643 31.700 0.060 0.000 0.787 59 Y N 1.497 121.827 120.300 0.050 0.000 2.165 59 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 59 Y C 2.511 178.497 175.900 0.142 0.000 1.155 59 Y CA 2.031 60.186 58.100 0.091 0.000 1.164 59 Y CB -1.128 37.402 38.460 0.116 0.000 0.978 59 Y HN -0.067 nan 8.280 nan 0.000 0.513 60 A N 0.754 123.695 122.820 0.202 0.000 1.858 60 A HA -0.149 4.171 4.320 0.000 0.000 0.216 60 A C 2.494 180.087 177.584 0.016 0.000 1.190 60 A CA 2.222 54.371 52.037 0.187 0.000 0.617 60 A CB -1.687 17.512 19.000 0.332 0.000 0.827 60 A HN 0.665 nan 8.150 nan 0.000 0.443 61 A N -0.504 122.335 122.820 0.031 0.000 1.903 61 A HA -0.332 3.988 4.320 0.000 0.000 0.219 61 A C 2.233 179.792 177.584 -0.042 0.000 1.191 61 A CA 2.310 54.352 52.037 0.008 0.000 0.638 61 A CB -0.846 18.163 19.000 0.015 0.000 0.823 61 A HN 0.744 nan 8.150 nan 0.000 0.451 62 Q N -0.449 119.301 119.800 -0.084 0.000 1.998 62 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 62 Q C 2.111 178.008 176.000 -0.171 0.000 1.002 62 Q CA 2.168 57.892 55.803 -0.130 0.000 0.858 62 Q CB -0.360 28.267 28.738 -0.185 0.000 0.932 62 Q HN 0.649 nan 8.270 nan 0.000 0.416 63 L N 0.304 121.357 121.223 -0.283 0.000 2.013 63 L HA -0.258 4.082 4.340 0.000 0.000 0.212 63 L C 2.662 179.452 176.870 -0.133 0.000 1.073 63 L CA 1.304 55.997 54.840 -0.245 0.000 0.753 63 L CB -0.665 41.203 42.059 -0.319 0.000 0.890 63 L HN 0.468 nan 8.230 nan 0.000 0.432 64 A N -0.165 122.604 122.820 -0.086 0.000 1.859 64 A HA -0.324 3.996 4.320 0.000 0.000 0.217 64 A C 2.490 180.048 177.584 -0.044 0.000 1.198 64 A CA 2.298 54.309 52.037 -0.043 0.000 0.629 64 A CB -1.097 17.910 19.000 0.012 0.000 0.830 64 A HN 0.485 nan 8.150 nan 0.000 0.446 65 A N -0.503 122.296 122.820 -0.034 0.000 1.927 65 A HA -0.141 4.179 4.320 0.000 0.000 0.220 65 A C 2.211 179.769 177.584 -0.044 0.000 1.185 65 A CA 1.779 53.800 52.037 -0.027 0.000 0.639 65 A CB -0.653 18.333 19.000 -0.024 0.000 0.820 65 A HN 0.511 nan 8.150 nan 0.000 0.451 66 L N -0.731 120.455 121.223 -0.062 0.000 1.948 66 L HA -0.194 4.146 4.340 0.000 0.000 0.212 66 L C 2.533 179.361 176.870 -0.070 0.000 1.074 66 L CA 2.012 56.814 54.840 -0.063 0.000 0.753 66 L CB -0.990 41.025 42.059 -0.073 0.000 0.888 66 L HN 0.524 nan 8.230 nan 0.000 0.432 67 D N 0.033 120.381 120.400 -0.086 0.000 2.280 67 D HA -0.212 4.428 4.640 0.000 0.000 0.206 67 D C 1.821 178.052 176.300 -0.116 0.000 0.988 67 D CA 1.345 55.283 54.000 -0.103 0.000 0.886 67 D CB 0.446 41.173 40.800 -0.121 0.000 0.914 67 D HN 0.367 nan 8.370 nan 0.000 0.473 68 A N 1.159 123.922 122.820 -0.095 0.000 1.826 68 A HA 0.130 4.450 4.320 0.000 0.000 0.214 68 A C 2.531 180.068 177.584 -0.077 0.000 1.212 68 A CA 2.045 54.029 52.037 -0.087 0.000 0.605 68 A CB -1.255 17.723 19.000 -0.037 0.000 0.861 68 A HN 0.276 nan 8.150 nan 0.000 0.447 69 A N 0.305 123.093 122.820 -0.053 0.000 1.894 69 A HA -0.360 3.960 4.320 0.000 0.000 0.220 69 A C 2.142 179.699 177.584 -0.045 0.000 1.237 69 A CA 3.095 55.106 52.037 -0.043 0.000 0.660 69 A CB -0.852 18.127 19.000 -0.034 0.000 0.835 69 A HN 0.632 nan 8.150 nan 0.000 0.461 70 K N -0.258 120.114 120.400 -0.047 0.000 2.074 70 K HA -0.186 4.134 4.320 0.000 0.000 0.209 70 K C 1.920 178.498 176.600 -0.036 0.000 1.048 70 K CA 2.015 58.281 56.287 -0.036 0.000 0.926 70 K CB -0.193 32.283 32.500 -0.041 0.000 0.713 70 K HN 0.507 nan 8.250 nan 0.000 0.444 71 K N -0.482 119.873 120.400 -0.074 0.000 2.288 71 K HA 0.001 4.321 4.320 0.000 0.000 0.201 71 K C 1.917 178.421 176.600 -0.161 0.000 1.048 71 K CA 0.789 57.015 56.287 -0.102 0.000 0.956 71 K CB 0.139 32.539 32.500 -0.166 0.000 0.746 71 K HN 0.252 nan 8.250 nan 0.000 0.461 72 A N 1.088 123.831 122.820 -0.128 0.000 1.935 72 A HA -0.019 4.301 4.320 0.000 0.000 0.214 72 A C 2.043 179.626 177.584 -0.002 0.000 1.178 72 A CA 0.679 52.643 52.037 -0.123 0.000 0.640 72 A CB -0.229 18.721 19.000 -0.083 0.000 0.825 72 A HN 0.104 nan 8.150 nan 0.000 0.447 73 M N -0.185 119.423 119.600 0.015 0.000 2.213 73 M HA -0.096 4.384 4.480 0.000 0.000 0.263 73 M C 2.171 178.524 176.300 0.088 0.000 1.062 73 M CA 1.371 56.697 55.300 0.042 0.000 1.105 73 M CB -0.495 32.116 32.600 0.019 0.000 1.385 73 M HN 0.430 nan 8.290 nan 0.000 0.417 74 A N -1.051 121.848 122.820 0.131 0.000 2.235 74 A HA -0.058 4.262 4.320 0.000 0.000 0.208 74 A C 0.915 178.673 177.584 0.291 0.000 1.172 74 A CA 0.695 52.836 52.037 0.174 0.000 0.786 74 A CB -0.589 18.509 19.000 0.163 0.000 0.804 74 A HN 0.484 nan 8.150 nan 0.000 0.479 75 Y N -1.110 119.187 120.300 -0.006 0.000 2.507 75 Y HA 0.378 4.928 4.550 0.000 0.000 0.254 75 Y C 1.604 177.504 175.900 0.000 0.000 1.171 75 Y CA -0.508 57.591 58.100 -0.001 0.000 1.238 75 Y CB 0.048 38.510 38.460 0.003 0.000 1.148 75 Y HN 0.400 nan 8.280 nan 0.000 0.525 76 G N 0.824 109.707 108.800 0.139 0.000 2.171 76 G HA2 -0.304 3.656 3.960 0.000 0.000 0.238 76 G HA3 -0.304 3.656 3.960 0.000 0.000 0.238 76 G C 0.029 174.969 174.900 0.067 0.000 1.039 76 G CA 0.107 45.252 45.100 0.075 0.000 0.759 76 G HN 0.194 nan 8.290 nan 0.000 0.501 77 M N 0.425 120.068 119.600 0.071 0.000 2.211 77 M HA 0.581 5.061 4.480 0.000 0.000 0.356 77 M C 1.087 177.401 176.300 0.024 0.000 1.216 77 M CA 0.427 55.752 55.300 0.041 0.000 1.134 77 M CB 0.789 33.404 32.600 0.026 0.000 1.564 77 M HN 0.273 nan 8.290 nan 0.000 0.463 78 Q N 1.629 121.439 119.800 0.015 0.000 2.589 78 Q HA 0.242 4.582 4.340 0.000 0.000 0.216 78 Q C -0.178 175.822 176.000 0.001 0.000 0.774 78 Q CA 0.287 56.095 55.803 0.008 0.000 0.909 78 Q CB 0.488 29.231 28.738 0.009 0.000 1.283 78 Q HN 0.817 nan 8.270 nan 0.000 0.597 79 S N 1.167 116.866 115.700 -0.000 0.000 2.489 79 S HA 0.606 5.076 4.470 0.000 0.000 0.291 79 S C -0.279 174.314 174.600 -0.012 0.000 1.151 79 S CA -0.612 57.584 58.200 -0.007 0.000 1.082 79 S CB 1.708 64.904 63.200 -0.007 0.000 1.019 79 S HN 0.191 nan 8.310 nan 0.000 0.492 80 V N -0.253 119.648 119.914 -0.022 0.000 2.733 80 V HA 0.613 4.733 4.120 0.000 0.000 0.306 80 V C -1.386 174.677 176.094 -0.051 0.000 1.084 80 V CA -0.977 61.302 62.300 -0.035 0.000 0.905 80 V CB 1.294 33.096 31.823 -0.034 0.000 1.010 80 V HN 0.817 nan 8.190 nan 0.000 0.424 81 D N 2.981 123.338 120.400 -0.071 0.000 2.302 81 D HA 0.599 5.239 4.640 0.000 0.000 0.248 81 D C -0.223 175.994 176.300 -0.140 0.000 1.094 81 D CA 0.023 53.968 54.000 -0.090 0.000 0.897 81 D CB 1.989 42.736 40.800 -0.089 0.000 1.200 81 D HN 0.605 nan 8.370 nan 0.000 0.429 82 V N 3.302 123.145 119.914 -0.119 0.000 2.547 82 V HA 0.513 4.633 4.120 0.000 0.000 0.299 82 V C -0.020 175.987 176.094 -0.144 0.000 1.040 82 V CA -0.604 61.617 62.300 -0.130 0.000 0.913 82 V CB 1.386 33.166 31.823 -0.071 0.000 0.992 82 V HN 0.445 nan 8.190 nan 0.000 0.449 83 I N 4.901 125.366 120.570 -0.175 0.000 2.548 83 I HA 0.513 4.683 4.170 0.000 0.000 0.287 83 I C -0.692 175.433 176.117 0.013 0.000 1.103 83 I CA -0.769 60.465 61.300 -0.110 0.000 1.049 83 I CB 2.196 40.062 38.000 -0.224 0.000 1.232 83 I HN 0.492 nan 8.210 nan 0.000 0.429 84 V N 3.083 123.018 119.914 0.035 0.000 2.815 84 V HA 0.754 4.874 4.120 0.000 0.000 0.314 84 V C -0.568 175.558 176.094 0.053 0.000 1.064 84 V CA -0.771 61.558 62.300 0.049 0.000 0.952 84 V CB 2.122 33.953 31.823 0.013 0.000 1.020 84 V HN 0.774 nan 8.190 nan 0.000 0.439 85 R N 1.691 122.211 120.500 0.034 0.000 2.510 85 R HA 0.716 5.056 4.340 0.000 0.000 0.294 85 R C -0.152 176.096 176.300 -0.086 0.000 1.056 85 R CA 0.067 56.168 56.100 0.002 0.000 0.918 85 R CB 1.797 32.124 30.300 0.046 0.000 1.187 85 R HN 1.856 nan 8.270 nan 0.000 0.437 86 G N 1.377 110.133 108.800 -0.075 0.000 2.697 86 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 86 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 86 G C -0.332 174.474 174.900 -0.157 0.000 1.179 86 G CA -1.021 44.009 45.100 -0.116 0.000 0.765 86 G HN 0.455 nan 8.290 nan 0.000 0.649 87 T N 0.301 114.754 114.554 -0.169 0.000 2.856 87 T HA 0.531 4.881 4.350 0.000 0.000 0.329 87 T C 1.051 175.463 174.700 -0.481 0.000 1.094 87 T CA 1.523 63.469 62.100 -0.257 0.000 1.112 87 T CB 1.006 69.766 68.868 -0.181 0.000 1.009 87 T HN 2.330 nan 8.240 nan 0.000 0.550 88 G N -0.672 107.895 108.800 -0.388 0.000 1.980 88 G HA2 0.474 4.434 3.960 0.000 0.000 0.198 88 G HA3 0.474 4.434 3.960 0.000 0.000 0.198 88 G C 0.455 175.260 174.900 -0.159 0.000 1.587 88 G CA 0.018 44.904 45.100 -0.356 0.000 0.975 88 G HN 0.814 nan 8.290 nan 0.000 0.682 89 A N 1.150 123.909 122.820 -0.101 0.000 1.927 89 A HA 0.133 4.453 4.320 0.000 0.000 0.220 89 A C 2.457 180.025 177.584 -0.026 0.000 1.185 89 A CA 2.816 54.831 52.037 -0.038 0.000 0.639 89 A CB -0.451 18.546 19.000 -0.006 0.000 0.820 89 A HN 2.063 nan 8.150 nan 0.000 0.451 90 G N -1.716 107.067 108.800 -0.027 0.000 3.295 90 G HA2 0.137 4.097 3.960 0.000 0.000 0.231 90 G HA3 0.137 4.097 3.960 0.000 0.000 0.231 90 G C 1.183 176.072 174.900 -0.019 0.000 1.277 90 G CA 0.369 45.465 45.100 -0.006 0.000 1.013 90 G HN 0.414 nan 8.290 nan 0.000 0.509 91 R N -0.339 120.139 120.500 -0.036 0.000 2.142 91 R HA 0.094 4.434 4.340 0.000 0.000 0.204 91 R C 1.837 178.125 176.300 -0.021 0.000 1.059 91 R CA 0.428 56.506 56.100 -0.037 0.000 1.055 91 R CB 0.069 30.331 30.300 -0.064 0.000 0.976 91 R HN 0.199 nan 8.270 nan 0.000 0.483 92 E N 1.162 121.352 120.200 -0.017 0.000 2.015 92 E HA -0.122 4.228 4.350 0.000 0.000 0.191 92 E C 1.885 178.482 176.600 -0.004 0.000 0.991 92 E CA 1.247 57.642 56.400 -0.009 0.000 0.802 92 E CB -0.157 29.540 29.700 -0.005 0.000 0.759 92 E HN 0.173 nan 8.360 nan 0.000 0.447 93 Q N -0.286 119.515 119.800 0.001 0.000 2.308 93 Q HA -0.145 4.195 4.340 0.000 0.000 0.209 93 Q C 1.888 177.883 176.000 -0.008 0.000 0.985 93 Q CA 1.279 57.083 55.803 0.002 0.000 0.881 93 Q CB -0.297 28.449 28.738 0.012 0.000 0.917 93 Q HN 0.285 nan 8.270 nan 0.000 0.443 94 A N 0.566 123.381 122.820 -0.007 0.000 1.968 94 A HA -0.112 4.208 4.320 0.000 0.000 0.217 94 A C 1.939 179.519 177.584 -0.007 0.000 1.169 94 A CA 0.878 52.911 52.037 -0.006 0.000 0.638 94 A CB -0.181 18.821 19.000 0.004 0.000 0.812 94 A HN 0.278 nan 8.150 nan 0.000 0.446 95 I N -0.882 119.684 120.570 -0.007 0.000 2.296 95 I HA -0.071 4.099 4.170 0.000 0.000 0.242 95 I C 2.288 178.399 176.117 -0.010 0.000 1.087 95 I CA 0.881 62.175 61.300 -0.010 0.000 1.393 95 I CB -1.707 36.286 38.000 -0.010 0.000 1.093 95 I HN 0.263 nan 8.210 nan 0.000 0.421 96 R N 1.419 121.914 120.500 -0.008 0.000 2.133 96 R HA -0.176 4.164 4.340 0.000 0.000 0.247 96 R C 2.339 178.633 176.300 -0.010 0.000 1.151 96 R CA 1.782 57.879 56.100 -0.006 0.000 0.971 96 R CB -0.475 29.825 30.300 -0.000 0.000 0.866 96 R HN 0.468 nan 8.270 nan 0.000 0.447 97 A N 0.919 123.730 122.820 -0.015 0.000 1.968 97 A HA -0.045 4.275 4.320 0.000 0.000 0.217 97 A C 2.070 179.641 177.584 -0.022 0.000 1.169 97 A CA 0.836 52.859 52.037 -0.023 0.000 0.638 97 A CB -0.270 18.709 19.000 -0.036 0.000 0.812 97 A HN 0.179 nan 8.150 nan 0.000 0.446 98 L N -0.272 120.941 121.223 -0.018 0.000 2.465 98 L HA -0.136 4.204 4.340 0.000 0.000 0.224 98 L C 2.453 179.313 176.870 -0.016 0.000 1.145 98 L CA 0.296 55.125 54.840 -0.018 0.000 0.834 98 L CB -0.419 41.629 42.059 -0.018 0.000 0.944 98 L HN 0.420 nan 8.230 nan 0.000 0.451 99 Q N 0.997 120.789 119.800 -0.013 0.000 1.896 99 Q HA -0.008 4.332 4.340 0.000 0.000 0.205 99 Q C 1.804 177.798 176.000 -0.010 0.000 0.978 99 Q CA 1.295 57.092 55.803 -0.011 0.000 0.850 99 Q CB -0.724 28.009 28.738 -0.008 0.000 0.908 99 Q HN 0.348 nan 8.270 nan 0.000 0.431 100 A N 2.006 124.821 122.820 -0.009 0.000 2.558 100 A HA 0.059 4.379 4.320 0.000 0.000 0.235 100 A C 1.429 179.005 177.584 -0.012 0.000 1.677 100 A CA 0.790 52.822 52.037 -0.008 0.000 1.531 100 A CB -0.851 18.146 19.000 -0.005 0.000 0.841 100 A HN 0.453 nan 8.150 nan 0.000 0.631 101 S N -1.264 114.429 115.700 -0.013 0.000 2.738 101 S HA 0.529 4.999 4.470 0.000 0.000 0.216 101 S C 1.343 175.936 174.600 -0.013 0.000 0.968 101 S CA 0.878 59.068 58.200 -0.016 0.000 0.879 101 S CB -0.008 63.181 63.200 -0.018 0.000 0.837 101 S HN 1.666 nan 8.310 nan 0.000 0.622 102 G N 0.615 109.408 108.800 -0.010 0.000 2.559 102 G HA2 0.073 4.033 3.960 0.000 0.000 0.202 102 G HA3 0.073 4.033 3.960 0.000 0.000 0.202 102 G C -0.447 174.449 174.900 -0.006 0.000 0.992 102 G CA -0.193 44.903 45.100 -0.007 0.000 0.764 102 G HN 0.391 nan 8.290 nan 0.000 0.525 103 L N 0.751 121.969 121.223 -0.009 0.000 2.341 103 L HA 0.621 4.961 4.340 0.000 0.000 0.267 103 L C 0.276 177.140 176.870 -0.010 0.000 1.009 103 L CA -0.908 53.927 54.840 -0.009 0.000 0.819 103 L CB 1.557 43.609 42.059 -0.012 0.000 1.323 103 L HN 0.327 nan 8.230 nan 0.000 0.425 104 Q N 1.248 121.042 119.800 -0.010 0.000 2.314 104 Q HA 0.297 4.637 4.340 0.000 0.000 0.257 104 Q C -0.041 175.950 176.000 -0.016 0.000 0.975 104 Q CA -0.466 55.331 55.803 -0.011 0.000 0.933 104 Q CB 1.302 30.035 28.738 -0.009 0.000 1.195 104 Q HN 0.536 nan 8.270 nan 0.000 0.426 105 V N 2.786 122.690 119.914 -0.017 0.000 1.909 105 V HA 0.044 4.164 4.120 0.000 0.000 0.253 105 V C 1.201 177.282 176.094 -0.022 0.000 1.734 105 V CA 0.219 62.507 62.300 -0.022 0.000 1.661 105 V CB -0.602 31.209 31.823 -0.020 0.000 1.552 105 V HN 0.903 nan 8.190 nan 0.000 0.506 106 K N 2.055 122.442 120.400 -0.023 0.000 2.259 106 K HA -0.205 4.115 4.320 0.000 0.000 0.206 106 K C 0.807 177.392 176.600 -0.025 0.000 1.044 106 K CA 1.867 58.141 56.287 -0.022 0.000 0.931 106 K CB -0.094 32.392 32.500 -0.023 0.000 0.726 106 K HN 0.930 nan 8.250 nan 0.000 0.467 107 S N -2.006 113.675 115.700 -0.032 0.000 2.645 107 S HA 0.467 4.937 4.470 0.000 0.000 0.268 107 S C -1.929 172.647 174.600 -0.040 0.000 1.110 107 S CA -0.990 57.191 58.200 -0.032 0.000 0.823 107 S CB 0.563 63.743 63.200 -0.033 0.000 1.091 107 S HN 0.120 nan 8.310 nan 0.000 0.466 108 I N 2.276 122.826 120.570 -0.034 0.000 2.548 108 I HA 0.558 4.728 4.170 0.000 0.000 0.287 108 I C -1.289 174.811 176.117 -0.027 0.000 1.103 108 I CA -0.820 60.459 61.300 -0.034 0.000 1.049 108 I CB 2.053 40.038 38.000 -0.024 0.000 1.232 108 I HN 0.478 nan 8.210 nan 0.000 0.429 109 V N 3.706 123.602 119.914 -0.031 0.000 2.760 109 V HA 0.377 4.497 4.120 0.000 0.000 0.309 109 V C -0.694 175.398 176.094 -0.003 0.000 1.077 109 V CA -0.648 61.642 62.300 -0.015 0.000 0.910 109 V CB 2.639 34.452 31.823 -0.016 0.000 1.008 109 V HN 0.723 nan 8.190 nan 0.000 0.424 110 D N 2.753 123.158 120.400 0.008 0.000 2.373 110 D HA 0.237 4.877 4.640 0.000 0.000 0.227 110 D C -1.014 175.304 176.300 0.031 0.000 1.091 110 D CA -0.075 53.936 54.000 0.018 0.000 0.840 110 D CB 1.728 42.534 40.800 0.011 0.000 1.060 110 D HN 0.721 nan 8.370 nan 0.000 0.502 111 D N 3.120 123.549 120.400 0.048 0.000 2.980 111 D HA 0.106 4.746 4.640 0.000 0.000 0.333 111 D C -0.635 175.702 176.300 0.060 0.000 1.356 111 D CA -0.303 53.733 54.000 0.060 0.000 0.847 111 D CB 0.315 41.165 40.800 0.084 0.000 1.122 111 D HN 0.091 nan 8.370 nan 0.000 0.475 112 T N 2.434 117.015 114.554 0.046 0.000 2.870 112 T HA 0.241 4.591 4.350 0.000 0.000 0.300 112 T C -2.155 172.573 174.700 0.046 0.000 0.989 112 T CA -0.982 61.142 62.100 0.040 0.000 1.139 112 T CB 1.223 70.106 68.868 0.024 0.000 0.920 112 T HN 0.199 nan 8.240 nan 0.000 0.537 113 P HA 0.138 nan 4.420 nan 0.000 0.266 113 P C -0.289 177.041 177.300 0.049 0.000 1.419 113 P CA -0.189 62.933 63.100 0.036 0.000 1.112 113 P CB 0.055 31.771 31.700 0.027 0.000 1.438 114 V N 6.230 126.185 119.914 0.068 0.000 2.465 114 V HA 0.503 4.623 4.120 0.000 0.000 0.279 114 V C -2.096 174.061 176.094 0.106 0.000 1.045 114 V CA -1.915 60.441 62.300 0.094 0.000 0.938 114 V CB 0.998 32.888 31.823 0.113 0.000 0.986 114 V HN 0.372 nan 8.190 nan 0.000 0.467 115 P HA 0.456 nan 4.420 nan 0.000 0.282 115 P C -0.964 176.477 177.300 0.236 0.000 1.259 115 P CA -0.402 62.741 63.100 0.072 0.000 0.826 115 P CB 0.825 32.549 31.700 0.040 0.000 1.064 116 H N 0.896 119.974 119.070 0.013 0.000 2.713 116 H HA 0.223 4.779 4.556 0.000 0.000 0.294 116 H C 0.053 175.387 175.328 0.011 0.000 1.366 116 H CA -0.563 55.492 56.048 0.012 0.000 1.139 116 H CB -1.450 28.318 29.762 0.010 0.000 1.487 116 H HN 0.437 nan 8.280 nan 0.000 0.504 117 N N 0.390 119.165 118.700 0.124 0.000 2.531 117 N HA -0.128 4.612 4.740 0.000 0.000 0.279 117 N C 0.583 176.123 175.510 0.051 0.000 1.267 117 N CA 0.719 53.811 53.050 0.070 0.000 0.663 117 N CB -0.518 38.002 38.487 0.055 0.000 0.886 117 N HN 0.703 nan 8.380 nan 0.000 0.544 118 G N 0.074 108.895 108.800 0.035 0.000 2.451 118 G HA2 0.181 4.141 3.960 0.000 0.000 0.188 118 G HA3 0.181 4.141 3.960 0.000 0.000 0.188 118 G C 0.076 174.980 174.900 0.006 0.000 1.512 118 G CA 0.308 45.417 45.100 0.016 0.000 0.679 118 G HN 0.524 nan 8.290 nan 0.000 0.640 119 C N 2.058 121.357 119.300 -0.001 0.000 2.369 119 C HA 0.634 5.094 4.460 0.000 0.000 0.358 119 C C 0.876 175.862 174.990 -0.008 0.000 1.274 119 C CA -0.937 58.075 59.018 -0.010 0.000 1.935 119 C CB 0.208 27.934 27.740 -0.023 0.000 2.431 119 C HN 0.580 nan 8.230 nan 0.000 0.545 120 R N 3.942 124.438 120.500 -0.007 0.000 2.538 120 R HA 0.188 4.528 4.340 0.000 0.000 0.282 120 R C -2.262 174.028 176.300 -0.016 0.000 1.009 120 R CA -0.268 55.830 56.100 -0.004 0.000 1.063 120 R CB 0.125 30.423 30.300 -0.003 0.000 0.945 120 R HN 0.499 nan 8.270 nan 0.000 0.414 121 P HA 0.167 nan 4.420 nan 0.000 0.279 121 P C -0.984 176.296 177.300 -0.032 0.000 1.252 121 P CA -0.609 62.471 63.100 -0.032 0.000 0.811 121 P CB 0.613 32.330 31.700 0.029 0.000 1.035 122 K N 0.743 121.087 120.400 -0.093 0.000 2.494 122 K HA -0.094 4.226 4.320 0.000 0.000 0.273 122 K C 1.381 178.004 176.600 0.038 0.000 0.970 122 K CA 0.172 56.429 56.287 -0.050 0.000 0.963 122 K CB 0.331 32.767 32.500 -0.107 0.000 0.913 122 K HN 0.445 nan 8.250 nan 0.000 0.502 123 K N 2.850 123.273 120.400 0.039 0.000 2.074 123 K HA -0.257 4.063 4.320 0.000 0.000 0.209 123 K C 1.850 178.503 176.600 0.088 0.000 1.048 123 K CA 1.713 58.031 56.287 0.052 0.000 0.926 123 K CB 0.040 32.559 32.500 0.031 0.000 0.713 123 K HN 0.450 nan 8.250 nan 0.000 0.444 124 K N -0.075 120.402 120.400 0.128 0.000 1.990 124 K HA -0.212 4.108 4.320 0.000 0.000 0.225 124 K C 1.914 178.629 176.600 0.192 0.000 1.053 124 K CA 2.345 58.733 56.287 0.168 0.000 0.982 124 K CB -0.327 32.337 32.500 0.274 0.000 0.734 124 K HN 0.099 nan 8.250 nan 0.000 0.448 125 F N 0.802 120.725 119.950 -0.045 0.000 2.333 125 F HA -0.035 4.492 4.527 0.000 0.000 0.300 125 F C 2.408 178.191 175.800 -0.029 0.000 1.083 125 F CA 0.889 58.861 58.000 -0.046 0.000 1.395 125 F CB -0.417 38.561 39.000 -0.038 0.000 1.056 125 F HN 0.144 nan 8.300 nan 0.000 0.529 126 R N 0.565 121.172 120.500 0.178 0.000 2.316 126 R HA -0.098 4.242 4.340 0.000 0.000 0.202 126 R C 2.198 178.531 176.300 0.054 0.000 1.029 126 R CA 0.252 56.409 56.100 0.095 0.000 1.018 126 R CB -0.046 30.293 30.300 0.063 0.000 0.888 126 R HN -0.020 nan 8.270 nan 0.000 0.471 127 K N 0.890 121.314 120.400 0.040 0.000 2.097 127 K HA -0.165 4.155 4.320 0.000 0.000 0.214 127 K C 0.454 177.059 176.600 0.009 0.000 1.052 127 K CA 1.493 57.787 56.287 0.010 0.000 0.932 127 K CB -0.590 31.900 32.500 -0.016 0.000 0.716 127 K HN 0.231 nan 8.250 nan 0.000 0.455 128 A N 1.432 124.259 122.820 0.012 0.000 2.492 128 A HA 0.142 4.462 4.320 0.000 0.000 0.254 128 A C 0.423 178.020 177.584 0.022 0.000 1.091 128 A CA 0.329 52.374 52.037 0.014 0.000 0.768 128 A CB 0.316 19.325 19.000 0.016 0.000 1.028 128 A HN 0.273 nan 8.150 nan 0.000 0.498 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.016 0.000 1.107 129 S CB 0.000 63.206 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517