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 3oge_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 0.000 176.571 176.600 -0.049 0.000 0.988 11 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 11 K CB 0.000 32.492 32.500 -0.012 0.000 1.064 12 R N 1.892 122.388 120.500 -0.007 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 0.031 0.000 1.044 12 R CA 0.895 57.001 56.100 0.010 0.000 1.105 12 R CB 0.469 30.783 30.300 0.023 0.000 0.989 12 R HN 0.347 nan 8.270 nan 0.000 0.447 13 Q N 2.040 121.859 119.800 0.032 0.000 2.379 13 Q HA 0.483 4.823 4.340 -0.000 0.000 0.278 13 Q C -1.529 174.504 176.000 0.055 0.000 1.068 13 Q CA -1.037 54.803 55.803 0.061 0.000 0.816 13 Q CB 2.810 31.568 28.738 0.034 0.000 1.387 13 Q HN 0.536 nan 8.270 nan 0.000 0.413 14 V N -2.328 117.628 119.914 0.070 0.000 2.971 14 V HA 0.887 5.007 4.120 -0.000 0.000 0.309 14 V C -0.402 175.722 176.094 0.050 0.000 1.130 14 V CA -0.286 62.044 62.300 0.050 0.000 0.964 14 V CB 1.572 33.422 31.823 0.044 0.000 1.029 14 V HN 0.920 nan 8.190 nan 0.000 0.427 15 A N 2.275 125.116 122.820 0.034 0.000 2.085 15 A HA 0.414 4.734 4.320 -0.000 0.000 0.208 15 A C 1.405 179.000 177.584 0.019 0.000 1.191 15 A CA 0.932 52.986 52.037 0.028 0.000 0.799 15 A CB -0.109 18.904 19.000 0.022 0.000 0.877 15 A HN 1.298 nan 8.150 nan 0.000 0.473 16 S N -0.095 115.615 115.700 0.017 0.000 2.430 16 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 16 S C 0.412 175.020 174.600 0.012 0.000 1.143 16 S CA 0.114 58.320 58.200 0.010 0.000 1.067 16 S CB 0.441 63.646 63.200 0.008 0.000 0.964 16 S HN 0.673 nan 8.310 nan 0.000 0.485 17 G N 3.537 112.340 108.800 0.005 0.000 3.310 17 G HA2 0.698 4.658 3.960 -0.000 0.000 0.174 17 G HA3 0.698 4.658 3.960 -0.000 0.000 0.174 17 G C -0.991 173.901 174.900 -0.013 0.000 1.097 17 G CA -0.764 44.340 45.100 0.007 0.000 0.795 17 G HN 0.757 nan 8.290 nan 0.000 0.670 18 R N -1.378 119.110 120.500 -0.020 0.000 2.736 18 R HA 0.569 4.909 4.340 -0.000 0.000 0.250 18 R C -1.868 174.387 176.300 -0.076 0.000 1.098 18 R CA -0.149 55.903 56.100 -0.080 0.000 0.978 18 R CB 1.459 31.713 30.300 -0.077 0.000 1.263 18 R HN 1.051 nan 8.270 nan 0.000 0.460 19 A N 3.560 126.285 122.820 -0.158 0.000 2.356 19 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 19 A C -1.830 175.659 177.584 -0.159 0.000 1.075 19 A CA -0.424 51.565 52.037 -0.080 0.000 0.746 19 A CB 0.868 19.843 19.000 -0.042 0.000 1.221 19 A HN 0.596 nan 8.150 nan 0.000 0.443 20 Y N 1.241 121.561 120.300 0.033 0.000 2.377 20 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 20 Y C -0.351 175.584 175.900 0.058 0.000 1.011 20 Y CA -0.462 57.662 58.100 0.041 0.000 1.093 20 Y CB 2.091 40.575 38.460 0.039 0.000 1.201 20 Y HN 0.518 nan 8.280 nan 0.000 0.455 21 I N 2.901 123.610 120.570 0.233 0.000 2.382 21 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 21 I C -0.855 175.367 176.117 0.176 0.000 1.002 21 I CA -0.593 60.802 61.300 0.158 0.000 1.135 21 I CB 1.038 39.084 38.000 0.076 0.000 1.288 21 I HN 0.516 nan 8.210 nan 0.000 0.448 22 H N 5.756 124.866 119.070 0.065 0.000 2.685 22 H HA 0.726 5.282 4.556 -0.000 0.000 0.286 22 H C -0.391 174.947 175.328 0.016 0.000 1.102 22 H CA -0.529 55.542 56.048 0.039 0.000 1.254 22 H CB 0.944 30.725 29.762 0.033 0.000 1.397 22 H HN 0.645 nan 8.280 nan 0.000 0.473 23 A N 4.468 127.131 122.820 -0.261 0.000 2.478 23 A HA 0.441 4.761 4.320 -0.000 0.000 0.327 23 A C -0.193 177.192 177.584 -0.331 0.000 1.431 23 A CA -0.271 51.631 52.037 -0.226 0.000 1.014 23 A CB -0.101 18.789 19.000 -0.184 0.000 1.143 23 A HN 0.588 nan 8.150 nan 0.000 0.532 24 S N 1.894 117.459 115.700 -0.225 0.000 2.536 24 S HA 0.545 5.015 4.470 -0.000 0.000 0.298 24 S C 0.552 175.083 174.600 -0.115 0.000 1.083 24 S CA -0.548 57.559 58.200 -0.155 0.000 0.995 24 S CB 0.552 63.773 63.200 0.035 0.000 1.058 24 S HN 0.490 nan 8.310 nan 0.000 0.488 25 Y N 2.746 123.059 120.300 0.021 0.000 2.256 25 Y HA -0.029 4.520 4.550 -0.000 0.000 0.288 25 Y C 2.275 178.192 175.900 0.029 0.000 1.155 25 Y CA 1.263 59.373 58.100 0.016 0.000 1.203 25 Y CB -0.227 38.236 38.460 0.005 0.000 0.980 25 Y HN 0.572 nan 8.280 nan 0.000 0.530 26 N N -0.492 118.332 118.700 0.207 0.000 2.325 26 N HA 0.030 4.770 4.740 -0.000 0.000 0.182 26 N C -0.345 175.231 175.510 0.111 0.000 1.088 26 N CA 0.429 53.563 53.050 0.141 0.000 0.879 26 N CB 0.159 38.729 38.487 0.138 0.000 0.983 26 N HN 0.290 nan 8.380 nan 0.000 0.471 27 N N -1.537 117.229 118.700 0.110 0.000 3.521 27 N HA 0.163 4.903 4.740 -0.000 0.000 0.228 27 N C -1.999 173.573 175.510 0.104 0.000 1.328 27 N CA -0.176 52.938 53.050 0.107 0.000 0.907 27 N CB 0.826 39.388 38.487 0.124 0.000 1.487 27 N HN -0.291 nan 8.380 nan 0.000 0.503 28 T N 1.804 116.421 114.554 0.105 0.000 2.861 28 T HA 0.724 5.074 4.350 -0.000 0.000 0.287 28 T C -0.898 173.888 174.700 0.143 0.000 1.003 28 T CA -0.550 61.612 62.100 0.104 0.000 0.977 28 T CB 0.582 69.479 68.868 0.050 0.000 0.996 28 T HN 0.496 nan 8.240 nan 0.000 0.448 29 I N 1.902 122.584 120.570 0.187 0.000 2.827 29 I HA 0.821 4.991 4.170 -0.000 0.000 0.298 29 I C -1.733 174.506 176.117 0.202 0.000 1.235 29 I CA -1.220 60.200 61.300 0.201 0.000 1.021 29 I CB 2.057 40.176 38.000 0.198 0.000 1.259 29 I HN 0.500 nan 8.210 nan 0.000 0.427 30 V N 2.150 122.186 119.914 0.203 0.000 2.577 30 V HA 0.650 4.770 4.120 -0.000 0.000 0.303 30 V C -0.442 175.791 176.094 0.231 0.000 1.042 30 V CA -0.367 62.044 62.300 0.185 0.000 0.872 30 V CB 1.152 33.046 31.823 0.119 0.000 0.998 30 V HN 0.863 nan 8.190 nan 0.000 0.423 31 T N 5.591 120.282 114.554 0.228 0.000 2.792 31 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 31 T C -0.587 174.246 174.700 0.222 0.000 0.990 31 T CA -0.380 61.867 62.100 0.245 0.000 0.960 31 T CB 0.617 69.583 68.868 0.163 0.000 0.939 31 T HN 0.654 nan 8.240 nan 0.000 0.439 32 I N 5.445 126.108 120.570 0.156 0.000 2.321 32 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 32 I C 1.189 177.366 176.117 0.099 0.000 0.998 32 I CA -0.659 60.701 61.300 0.100 0.000 1.227 32 I CB 1.677 39.691 38.000 0.024 0.000 1.368 32 I HN 0.719 nan 8.210 nan 0.000 0.466 33 T N 1.002 115.630 114.554 0.125 0.000 2.780 33 T HA 0.542 4.892 4.350 -0.000 0.000 0.263 33 T C -0.418 174.328 174.700 0.077 0.000 0.993 33 T CA -0.698 61.473 62.100 0.118 0.000 1.010 33 T CB 1.361 70.346 68.868 0.194 0.000 1.642 33 T HN 0.539 nan 8.240 nan 0.000 0.587 34 D N -0.703 119.744 120.400 0.077 0.000 2.569 34 D HA 0.477 5.117 4.640 -0.000 0.000 0.266 34 D C -2.189 174.146 176.300 0.057 0.000 1.164 34 D CA -2.300 51.736 54.000 0.059 0.000 1.071 34 D CB -0.135 40.698 40.800 0.056 0.000 1.183 34 D HN 0.202 nan 8.370 nan 0.000 0.613 35 P HA -0.052 nan 4.420 nan 0.000 0.220 35 P C 0.309 177.637 177.300 0.048 0.000 1.148 35 P CA 1.080 64.201 63.100 0.035 0.000 0.803 35 P CB 0.142 31.857 31.700 0.025 0.000 0.782 36 D N -1.697 118.732 120.400 0.049 0.000 2.183 36 D HA 0.031 4.671 4.640 -0.000 0.000 0.203 36 D C 1.735 178.077 176.300 0.069 0.000 0.969 36 D CA 1.776 55.806 54.000 0.050 0.000 0.842 36 D CB -0.503 40.320 40.800 0.038 0.000 0.957 36 D HN 0.206 nan 8.370 nan 0.000 0.484 37 G N -0.383 108.471 108.800 0.090 0.000 2.205 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.180 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.180 37 G C -0.055 174.891 174.900 0.076 0.000 1.004 37 G CA -0.501 44.676 45.100 0.128 0.000 0.670 37 G HN 0.223 nan 8.290 nan 0.000 0.496 38 N N 2.686 121.419 118.700 0.055 0.000 2.416 38 N HA 0.298 5.038 4.740 -0.000 0.000 0.265 38 N C -2.790 172.752 175.510 0.054 0.000 1.195 38 N CA -0.848 52.225 53.050 0.039 0.000 0.943 38 N CB 1.078 39.586 38.487 0.035 0.000 1.115 38 N HN 0.125 nan 8.380 nan 0.000 0.481 39 P HA -0.006 nan 4.420 nan 0.000 0.262 39 P C 0.675 178.015 177.300 0.067 0.000 1.182 39 P CA -0.018 63.123 63.100 0.068 0.000 0.761 39 P CB 0.685 32.419 31.700 0.056 0.000 0.795 40 I N 0.838 121.434 120.570 0.043 0.000 3.081 40 I HA 0.125 4.295 4.170 -0.000 0.000 0.274 40 I C 0.857 176.902 176.117 -0.120 0.000 1.178 40 I CA 1.318 62.604 61.300 -0.024 0.000 1.460 40 I CB -0.700 37.260 38.000 -0.066 0.000 1.137 40 I HN 0.290 nan 8.210 nan 0.000 0.443 41 T N 1.259 115.785 114.554 -0.047 0.000 2.831 41 T HA 0.395 4.745 4.350 -0.000 0.000 0.333 41 T C -2.063 172.698 174.700 0.101 0.000 1.684 41 T CA -0.646 61.419 62.100 -0.057 0.000 1.049 41 T CB 2.134 70.829 68.868 -0.289 0.000 1.518 41 T HN 0.289 nan 8.240 nan 0.000 0.491 42 W N 0.458 121.716 121.300 -0.070 0.000 3.075 42 W HA 0.863 5.523 4.660 0.000 0.000 0.334 42 W C -1.184 175.313 176.519 -0.037 0.000 1.243 42 W CA -0.912 56.409 57.345 -0.040 0.000 1.170 42 W CB 0.967 30.407 29.460 -0.033 0.000 1.452 42 W HN 0.794 nan 8.180 nan 0.000 0.572 43 S N 0.445 116.200 115.700 0.093 0.000 2.672 43 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 43 S C -0.946 173.785 174.600 0.218 0.000 1.171 43 S CA 0.230 58.372 58.200 -0.096 0.000 0.817 43 S CB 1.231 64.303 63.200 -0.213 0.000 1.150 43 S HN 1.214 nan 8.310 nan 0.000 0.478 44 S N -0.381 115.400 115.700 0.136 0.000 2.694 44 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 44 S C 1.078 175.747 174.600 0.116 0.000 1.180 44 S CA -0.087 58.222 58.200 0.183 0.000 0.864 44 S CB 0.392 63.769 63.200 0.294 0.000 1.198 44 S HN 1.311 nan 8.310 nan 0.000 0.499 45 G N 0.775 109.656 108.800 0.135 0.000 2.480 45 G HA2 0.085 4.045 3.960 -0.000 0.000 0.216 45 G HA3 0.085 4.045 3.960 -0.000 0.000 0.216 45 G C 1.441 176.422 174.900 0.136 0.000 1.200 45 G CA 1.028 46.212 45.100 0.141 0.000 0.782 45 G HN 1.427 nan 8.290 nan 0.000 0.554 46 G N 0.130 109.012 108.800 0.136 0.000 2.479 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.220 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.220 46 G C 1.590 176.534 174.900 0.074 0.000 1.115 46 G CA 1.304 46.474 45.100 0.118 0.000 0.757 46 G HN 0.469 nan 8.290 nan 0.000 0.560 47 V N 0.801 120.743 119.914 0.048 0.000 3.380 47 V HA 0.137 4.257 4.120 -0.000 0.000 0.268 47 V C 1.246 177.301 176.094 -0.065 0.000 1.168 47 V CA 0.015 62.292 62.300 -0.039 0.000 1.156 47 V CB -0.784 30.946 31.823 -0.155 0.000 0.785 47 V HN 0.162 nan 8.190 nan 0.000 0.487 48 I N 0.880 121.425 120.570 -0.042 0.000 3.674 48 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 48 I C 1.968 178.034 176.117 -0.085 0.000 1.270 48 I CA 0.102 61.345 61.300 -0.095 0.000 0.949 48 I CB -0.000 37.916 38.000 -0.139 0.000 1.474 48 I HN 0.130 nan 8.210 nan 0.000 0.636 49 G N 0.165 108.855 108.800 -0.183 0.000 2.708 49 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.210 49 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.210 49 G C 0.331 175.239 174.900 0.013 0.000 1.141 49 G CA 0.209 45.236 45.100 -0.122 0.000 0.788 49 G HN 0.471 nan 8.290 nan 0.000 0.531 50 Y N -0.085 120.247 120.300 0.052 0.000 2.327 50 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 50 Y C 0.527 176.459 175.900 0.053 0.000 1.035 50 Y CA -0.769 57.367 58.100 0.061 0.000 1.165 50 Y CB 1.353 39.861 38.460 0.080 0.000 1.181 50 Y HN -0.130 nan 8.280 nan 0.000 0.494 51 K N 3.489 124.028 120.400 0.231 0.000 2.756 51 K HA 0.506 4.826 4.320 -0.000 0.000 0.218 51 K C -0.432 176.223 176.600 0.092 0.000 1.057 51 K CA -0.105 56.263 56.287 0.135 0.000 1.056 51 K CB 0.524 33.089 32.500 0.109 0.000 1.235 51 K HN 0.951 nan 8.250 nan 0.000 0.547 52 G N 0.363 109.208 108.800 0.075 0.000 2.520 52 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.067 52 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.067 52 G C 0.272 175.194 174.900 0.038 0.000 0.977 52 G CA 0.114 45.242 45.100 0.048 0.000 1.152 52 G HN 0.361 nan 8.290 nan 0.000 0.479 53 S N 0.431 116.140 115.700 0.015 0.000 2.458 53 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 53 S C 1.950 176.537 174.600 -0.021 0.000 1.019 53 S CA 1.047 59.253 58.200 0.010 0.000 0.937 53 S CB -0.135 63.066 63.200 0.003 0.000 0.788 53 S HN 0.571 nan 8.310 nan 0.000 0.511 54 R N 1.886 122.346 120.500 -0.068 0.000 2.211 54 R HA -0.038 4.302 4.340 -0.000 0.000 0.240 54 R C 2.002 178.230 176.300 -0.121 0.000 1.144 54 R CA 1.306 57.287 56.100 -0.198 0.000 0.992 54 R CB -0.440 29.671 30.300 -0.315 0.000 0.869 54 R HN 0.495 nan 8.270 nan 0.000 0.462 55 K N 0.037 120.447 120.400 0.016 0.000 2.097 55 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 55 K C 2.154 178.799 176.600 0.074 0.000 1.050 55 K CA 1.311 57.652 56.287 0.091 0.000 0.938 55 K CB -0.134 32.428 32.500 0.103 0.000 0.718 55 K HN 0.317 nan 8.250 nan 0.000 0.442 56 G N 1.193 110.021 108.800 0.047 0.000 2.650 56 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 56 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 56 G C 0.422 175.341 174.900 0.032 0.000 1.136 56 G CA 0.125 45.253 45.100 0.047 0.000 0.789 56 G HN 0.181 nan 8.290 nan 0.000 0.536 57 T N 2.487 117.054 114.554 0.021 0.000 2.937 57 T HA 0.136 4.486 4.350 -0.000 0.000 0.316 57 T C -0.973 173.765 174.700 0.063 0.000 1.079 57 T CA -0.580 61.538 62.100 0.030 0.000 1.131 57 T CB 1.664 70.538 68.868 0.010 0.000 1.000 57 T HN 0.008 nan 8.240 nan 0.000 0.549 58 P HA -0.141 nan 4.420 nan 0.000 0.216 58 P C 1.326 178.688 177.300 0.103 0.000 1.153 58 P CA 1.119 64.258 63.100 0.066 0.000 0.848 58 P CB -0.096 31.639 31.700 0.059 0.000 0.787 59 Y N 1.558 121.888 120.300 0.050 0.000 2.128 59 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 59 Y C 2.520 178.506 175.900 0.143 0.000 1.154 59 Y CA 2.073 60.228 58.100 0.092 0.000 1.149 59 Y CB -1.155 37.375 38.460 0.116 0.000 0.976 59 Y HN -0.067 nan 8.280 nan 0.000 0.505 60 A N 0.773 123.707 122.820 0.190 0.000 1.865 60 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 60 A C 2.498 180.088 177.584 0.010 0.000 1.191 60 A CA 2.326 54.469 52.037 0.177 0.000 0.623 60 A CB -1.712 17.482 19.000 0.323 0.000 0.826 60 A HN 0.679 nan 8.150 nan 0.000 0.444 61 A N -0.526 122.311 122.820 0.028 0.000 1.903 61 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 61 A C 2.236 179.793 177.584 -0.044 0.000 1.191 61 A CA 2.355 54.395 52.037 0.006 0.000 0.638 61 A CB -0.859 18.149 19.000 0.013 0.000 0.823 61 A HN 0.749 nan 8.150 nan 0.000 0.451 62 Q N -0.466 119.282 119.800 -0.088 0.000 1.998 62 Q HA -0.239 4.101 4.340 -0.000 0.000 0.209 62 Q C 2.113 178.011 176.000 -0.170 0.000 1.002 62 Q CA 2.160 57.883 55.803 -0.132 0.000 0.858 62 Q CB -0.355 28.271 28.738 -0.187 0.000 0.932 62 Q HN 0.651 nan 8.270 nan 0.000 0.416 63 L N 0.309 121.364 121.223 -0.280 0.000 2.013 63 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 63 L C 2.658 179.448 176.870 -0.133 0.000 1.073 63 L CA 1.284 55.978 54.840 -0.242 0.000 0.753 63 L CB -0.645 41.227 42.059 -0.313 0.000 0.890 63 L HN 0.460 nan 8.230 nan 0.000 0.432 64 A N -0.177 122.591 122.820 -0.087 0.000 1.859 64 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 64 A C 2.497 180.054 177.584 -0.045 0.000 1.198 64 A CA 2.234 54.244 52.037 -0.045 0.000 0.629 64 A CB -1.080 17.926 19.000 0.010 0.000 0.830 64 A HN 0.478 nan 8.150 nan 0.000 0.446 65 A N -0.446 122.353 122.820 -0.035 0.000 1.927 65 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 65 A C 2.215 179.772 177.584 -0.045 0.000 1.185 65 A CA 1.800 53.820 52.037 -0.028 0.000 0.639 65 A CB -0.674 18.311 19.000 -0.025 0.000 0.820 65 A HN 0.510 nan 8.150 nan 0.000 0.451 66 L N -0.728 120.458 121.223 -0.063 0.000 1.948 66 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 66 L C 2.534 179.362 176.870 -0.070 0.000 1.074 66 L CA 2.020 56.822 54.840 -0.063 0.000 0.753 66 L CB -0.990 41.026 42.059 -0.073 0.000 0.888 66 L HN 0.529 nan 8.230 nan 0.000 0.432 67 D N 0.031 120.379 120.400 -0.087 0.000 2.280 67 D HA -0.211 4.429 4.640 -0.000 0.000 0.206 67 D C 1.824 178.054 176.300 -0.116 0.000 0.988 67 D CA 1.335 55.273 54.000 -0.103 0.000 0.886 67 D CB 0.450 41.176 40.800 -0.123 0.000 0.914 67 D HN 0.369 nan 8.370 nan 0.000 0.473 68 A N 1.102 123.865 122.820 -0.095 0.000 1.831 68 A HA 0.141 4.461 4.320 -0.000 0.000 0.213 68 A C 2.522 180.060 177.584 -0.078 0.000 1.223 68 A CA 1.951 53.935 52.037 -0.088 0.000 0.604 68 A CB -1.186 17.791 19.000 -0.038 0.000 0.878 68 A HN 0.273 nan 8.150 nan 0.000 0.450 69 A N 0.305 123.092 122.820 -0.054 0.000 1.881 69 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 69 A C 2.141 179.698 177.584 -0.045 0.000 1.215 69 A CA 2.923 54.934 52.037 -0.043 0.000 0.648 69 A CB -0.788 18.192 19.000 -0.034 0.000 0.832 69 A HN 0.614 nan 8.150 nan 0.000 0.455 70 K N -0.215 120.156 120.400 -0.047 0.000 2.113 70 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 70 K C 1.906 178.484 176.600 -0.037 0.000 1.047 70 K CA 2.016 58.281 56.287 -0.037 0.000 0.928 70 K CB -0.184 32.291 32.500 -0.041 0.000 0.716 70 K HN 0.500 nan 8.250 nan 0.000 0.446 71 K N -0.522 119.833 120.400 -0.076 0.000 2.296 71 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 71 K C 1.930 178.432 176.600 -0.165 0.000 1.048 71 K CA 0.768 56.992 56.287 -0.105 0.000 0.966 71 K CB 0.149 32.548 32.500 -0.169 0.000 0.754 71 K HN 0.245 nan 8.250 nan 0.000 0.466 72 A N 1.161 123.902 122.820 -0.131 0.000 1.903 72 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 72 A C 2.056 179.638 177.584 -0.003 0.000 1.185 72 A CA 0.744 52.706 52.037 -0.125 0.000 0.628 72 A CB -0.252 18.698 19.000 -0.084 0.000 0.830 72 A HN 0.106 nan 8.150 nan 0.000 0.446 73 M N -0.178 119.431 119.600 0.014 0.000 2.213 73 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 73 M C 2.154 178.507 176.300 0.088 0.000 1.062 73 M CA 1.378 56.703 55.300 0.042 0.000 1.105 73 M CB -0.500 32.111 32.600 0.019 0.000 1.385 73 M HN 0.432 nan 8.290 nan 0.000 0.417 74 A N -1.085 121.814 122.820 0.131 0.000 2.235 74 A HA -0.051 4.269 4.320 -0.000 0.000 0.208 74 A C 0.887 178.650 177.584 0.298 0.000 1.172 74 A CA 0.652 52.794 52.037 0.175 0.000 0.786 74 A CB -0.579 18.518 19.000 0.163 0.000 0.804 74 A HN 0.483 nan 8.150 nan 0.000 0.479 75 Y N -1.143 119.154 120.300 -0.006 0.000 2.531 75 Y HA 0.378 4.928 4.550 -0.000 0.000 0.249 75 Y C 1.605 177.505 175.900 0.001 0.000 1.168 75 Y CA -0.504 57.595 58.100 -0.001 0.000 1.226 75 Y CB 0.079 38.541 38.460 0.004 0.000 1.177 75 Y HN 0.402 nan 8.280 nan 0.000 0.527 76 G N 0.779 109.663 108.800 0.140 0.000 2.142 76 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.225 76 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.225 76 G C 0.041 174.981 174.900 0.067 0.000 1.015 76 G CA 0.092 45.237 45.100 0.075 0.000 0.716 76 G HN 0.194 nan 8.290 nan 0.000 0.508 77 M N 0.522 120.165 119.600 0.071 0.000 2.185 77 M HA 0.576 5.056 4.480 -0.000 0.000 0.357 77 M C 1.105 177.420 176.300 0.024 0.000 1.260 77 M CA 0.460 55.785 55.300 0.041 0.000 1.124 77 M CB 0.759 33.375 32.600 0.026 0.000 1.600 77 M HN 0.271 nan 8.290 nan 0.000 0.467 78 Q N 1.679 121.489 119.800 0.016 0.000 2.589 78 Q HA 0.243 4.583 4.340 -0.000 0.000 0.216 78 Q C -0.159 175.841 176.000 0.001 0.000 0.774 78 Q CA 0.302 56.109 55.803 0.008 0.000 0.909 78 Q CB 0.473 29.216 28.738 0.009 0.000 1.283 78 Q HN 0.819 nan 8.270 nan 0.000 0.597 79 S N 1.127 116.827 115.700 -0.000 0.000 2.525 79 S HA 0.613 5.083 4.470 -0.000 0.000 0.290 79 S C -0.280 174.312 174.600 -0.012 0.000 1.152 79 S CA -0.619 57.576 58.200 -0.007 0.000 1.072 79 S CB 1.743 64.939 63.200 -0.007 0.000 1.027 79 S HN 0.189 nan 8.310 nan 0.000 0.500 80 V N -0.338 119.563 119.914 -0.022 0.000 2.733 80 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 80 V C -1.399 174.664 176.094 -0.052 0.000 1.084 80 V CA -0.974 61.305 62.300 -0.035 0.000 0.905 80 V CB 1.290 33.093 31.823 -0.034 0.000 1.010 80 V HN 0.819 nan 8.190 nan 0.000 0.424 81 D N 2.924 123.281 120.400 -0.071 0.000 2.255 81 D HA 0.604 5.244 4.640 -0.000 0.000 0.249 81 D C -0.244 175.973 176.300 -0.139 0.000 1.078 81 D CA 0.006 53.952 54.000 -0.090 0.000 0.896 81 D CB 2.005 42.752 40.800 -0.087 0.000 1.194 81 D HN 0.606 nan 8.370 nan 0.000 0.429 82 V N 3.337 123.180 119.914 -0.119 0.000 2.547 82 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 82 V C -0.027 175.981 176.094 -0.145 0.000 1.040 82 V CA -0.598 61.624 62.300 -0.131 0.000 0.913 82 V CB 1.373 33.153 31.823 -0.072 0.000 0.992 82 V HN 0.447 nan 8.190 nan 0.000 0.449 83 I N 4.994 125.458 120.570 -0.177 0.000 2.548 83 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 83 I C -0.688 175.434 176.117 0.008 0.000 1.103 83 I CA -0.766 60.466 61.300 -0.115 0.000 1.049 83 I CB 2.190 40.048 38.000 -0.237 0.000 1.232 83 I HN 0.491 nan 8.210 nan 0.000 0.429 84 V N 3.100 123.033 119.914 0.032 0.000 2.815 84 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 84 V C -0.556 175.569 176.094 0.050 0.000 1.064 84 V CA -0.778 61.550 62.300 0.046 0.000 0.952 84 V CB 2.136 33.965 31.823 0.011 0.000 1.020 84 V HN 0.773 nan 8.190 nan 0.000 0.439 85 R N 1.606 122.124 120.500 0.030 0.000 2.510 85 R HA 0.704 5.044 4.340 -0.000 0.000 0.294 85 R C -0.148 176.098 176.300 -0.090 0.000 1.056 85 R CA 0.079 56.178 56.100 -0.002 0.000 0.918 85 R CB 1.776 32.101 30.300 0.042 0.000 1.187 85 R HN 1.856 nan 8.270 nan 0.000 0.437 86 G N 1.358 110.112 108.800 -0.077 0.000 2.650 86 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 86 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 86 G C -0.339 174.466 174.900 -0.159 0.000 1.205 86 G CA -1.014 44.016 45.100 -0.117 0.000 0.781 86 G HN 0.446 nan 8.290 nan 0.000 0.648 87 T N 0.279 114.728 114.554 -0.176 0.000 2.791 87 T HA 0.563 4.913 4.350 -0.000 0.000 0.323 87 T C 1.024 175.430 174.700 -0.489 0.000 1.082 87 T CA 1.492 63.436 62.100 -0.260 0.000 1.084 87 T CB 1.069 69.828 68.868 -0.181 0.000 0.992 87 T HN 2.334 nan 8.240 nan 0.000 0.547 88 G N -0.721 107.840 108.800 -0.398 0.000 1.980 88 G HA2 0.459 4.419 3.960 -0.000 0.000 0.198 88 G HA3 0.459 4.419 3.960 -0.000 0.000 0.198 88 G C 0.464 175.268 174.900 -0.160 0.000 1.587 88 G CA 0.009 44.893 45.100 -0.360 0.000 0.975 88 G HN 0.810 nan 8.290 nan 0.000 0.682 89 A N 1.113 123.873 122.820 -0.100 0.000 1.927 89 A HA 0.137 4.457 4.320 -0.000 0.000 0.220 89 A C 2.452 180.021 177.584 -0.026 0.000 1.185 89 A CA 2.824 54.838 52.037 -0.037 0.000 0.639 89 A CB -0.417 18.580 19.000 -0.005 0.000 0.820 89 A HN 2.076 nan 8.150 nan 0.000 0.451 90 G N -1.726 107.057 108.800 -0.028 0.000 3.332 90 G HA2 0.141 4.101 3.960 -0.000 0.000 0.242 90 G HA3 0.141 4.101 3.960 -0.000 0.000 0.242 90 G C 1.189 176.077 174.900 -0.019 0.000 1.276 90 G CA 0.360 45.456 45.100 -0.007 0.000 0.988 90 G HN 0.415 nan 8.290 nan 0.000 0.517 91 R N -0.293 120.185 120.500 -0.036 0.000 2.123 91 R HA 0.090 4.430 4.340 -0.000 0.000 0.209 91 R C 1.862 178.149 176.300 -0.021 0.000 1.078 91 R CA 0.468 56.546 56.100 -0.038 0.000 1.028 91 R CB 0.052 30.313 30.300 -0.065 0.000 0.939 91 R HN 0.198 nan 8.270 nan 0.000 0.463 92 E N 1.145 121.334 120.200 -0.018 0.000 2.015 92 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 92 E C 1.900 178.497 176.600 -0.005 0.000 0.991 92 E CA 1.254 57.648 56.400 -0.010 0.000 0.802 92 E CB -0.151 29.545 29.700 -0.006 0.000 0.759 92 E HN 0.181 nan 8.360 nan 0.000 0.447 93 Q N -0.295 119.505 119.800 0.001 0.000 2.308 93 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 93 Q C 1.902 177.897 176.000 -0.009 0.000 0.985 93 Q CA 1.255 57.058 55.803 0.001 0.000 0.881 93 Q CB -0.290 28.455 28.738 0.011 0.000 0.917 93 Q HN 0.285 nan 8.270 nan 0.000 0.443 94 A N 0.654 123.469 122.820 -0.008 0.000 1.968 94 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 94 A C 1.945 179.524 177.584 -0.008 0.000 1.169 94 A CA 0.946 52.979 52.037 -0.007 0.000 0.638 94 A CB -0.209 18.793 19.000 0.002 0.000 0.812 94 A HN 0.279 nan 8.150 nan 0.000 0.446 95 I N -0.849 119.716 120.570 -0.008 0.000 2.296 95 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 95 I C 2.297 178.408 176.117 -0.011 0.000 1.087 95 I CA 0.921 62.215 61.300 -0.010 0.000 1.393 95 I CB -1.718 36.276 38.000 -0.011 0.000 1.093 95 I HN 0.267 nan 8.210 nan 0.000 0.421 96 R N 1.375 121.870 120.500 -0.008 0.000 2.154 96 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 96 R C 2.340 178.634 176.300 -0.010 0.000 1.155 96 R CA 1.736 57.832 56.100 -0.006 0.000 0.979 96 R CB -0.455 29.845 30.300 -0.001 0.000 0.869 96 R HN 0.467 nan 8.270 nan 0.000 0.452 97 A N 0.943 123.754 122.820 -0.015 0.000 1.968 97 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 97 A C 2.077 179.648 177.584 -0.022 0.000 1.169 97 A CA 0.843 52.866 52.037 -0.024 0.000 0.638 97 A CB -0.281 18.698 19.000 -0.036 0.000 0.812 97 A HN 0.179 nan 8.150 nan 0.000 0.446 98 L N -0.223 120.989 121.223 -0.019 0.000 2.465 98 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 98 L C 2.479 179.339 176.870 -0.016 0.000 1.145 98 L CA 0.306 55.135 54.840 -0.019 0.000 0.834 98 L CB -0.436 41.611 42.059 -0.018 0.000 0.944 98 L HN 0.419 nan 8.230 nan 0.000 0.451 99 Q N 1.018 120.810 119.800 -0.014 0.000 1.896 99 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 99 Q C 1.812 177.806 176.000 -0.010 0.000 0.978 99 Q CA 1.334 57.130 55.803 -0.011 0.000 0.850 99 Q CB -0.755 27.979 28.738 -0.008 0.000 0.908 99 Q HN 0.355 nan 8.270 nan 0.000 0.431 100 A N 1.976 124.790 122.820 -0.009 0.000 2.558 100 A HA 0.056 4.376 4.320 -0.000 0.000 0.235 100 A C 1.429 179.006 177.584 -0.012 0.000 1.677 100 A CA 0.794 52.826 52.037 -0.008 0.000 1.531 100 A CB -0.858 18.139 19.000 -0.005 0.000 0.841 100 A HN 0.457 nan 8.150 nan 0.000 0.631 101 S N -1.258 114.434 115.700 -0.013 0.000 2.738 101 S HA 0.533 5.003 4.470 -0.000 0.000 0.216 101 S C 1.342 175.934 174.600 -0.013 0.000 0.968 101 S CA 0.864 59.054 58.200 -0.017 0.000 0.879 101 S CB -0.007 63.182 63.200 -0.018 0.000 0.837 101 S HN 1.655 nan 8.310 nan 0.000 0.622 102 G N 0.591 109.385 108.800 -0.010 0.000 2.559 102 G HA2 0.080 4.040 3.960 -0.000 0.000 0.202 102 G HA3 0.080 4.040 3.960 -0.000 0.000 0.202 102 G C -0.458 174.438 174.900 -0.006 0.000 0.992 102 G CA -0.208 44.888 45.100 -0.007 0.000 0.764 102 G HN 0.388 nan 8.290 nan 0.000 0.525 103 L N 0.771 121.989 121.223 -0.009 0.000 2.341 103 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 103 L C 0.261 177.125 176.870 -0.010 0.000 1.009 103 L CA -0.910 53.924 54.840 -0.009 0.000 0.819 103 L CB 1.559 43.611 42.059 -0.012 0.000 1.323 103 L HN 0.326 nan 8.230 nan 0.000 0.425 104 Q N 1.239 121.034 119.800 -0.010 0.000 2.314 104 Q HA 0.300 4.640 4.340 -0.000 0.000 0.257 104 Q C -0.055 175.935 176.000 -0.016 0.000 0.975 104 Q CA -0.468 55.328 55.803 -0.011 0.000 0.933 104 Q CB 1.319 30.052 28.738 -0.009 0.000 1.195 104 Q HN 0.535 nan 8.270 nan 0.000 0.426 105 V N 2.770 122.674 119.914 -0.017 0.000 1.935 105 V HA 0.052 4.172 4.120 -0.000 0.000 0.262 105 V C 1.185 177.265 176.094 -0.022 0.000 1.726 105 V CA 0.188 62.475 62.300 -0.022 0.000 1.656 105 V CB -0.562 31.249 31.823 -0.020 0.000 1.532 105 V HN 0.902 nan 8.190 nan 0.000 0.509 106 K N 2.067 122.453 120.400 -0.023 0.000 2.259 106 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 106 K C 0.801 177.387 176.600 -0.025 0.000 1.044 106 K CA 1.811 58.084 56.287 -0.022 0.000 0.931 106 K CB -0.083 32.403 32.500 -0.023 0.000 0.726 106 K HN 0.924 nan 8.250 nan 0.000 0.467 107 S N -1.995 113.686 115.700 -0.032 0.000 2.645 107 S HA 0.464 4.934 4.470 -0.000 0.000 0.268 107 S C -1.945 172.631 174.600 -0.040 0.000 1.110 107 S CA -0.986 57.194 58.200 -0.032 0.000 0.823 107 S CB 0.540 63.720 63.200 -0.033 0.000 1.091 107 S HN 0.116 nan 8.310 nan 0.000 0.466 108 I N 2.169 122.719 120.570 -0.034 0.000 2.610 108 I HA 0.560 4.730 4.170 -0.000 0.000 0.289 108 I C -1.308 174.793 176.117 -0.027 0.000 1.163 108 I CA -0.812 60.467 61.300 -0.035 0.000 1.044 108 I CB 2.068 40.053 38.000 -0.025 0.000 1.251 108 I HN 0.481 nan 8.210 nan 0.000 0.424 109 V N 3.705 123.600 119.914 -0.031 0.000 2.760 109 V HA 0.379 4.499 4.120 -0.000 0.000 0.309 109 V C -0.726 175.365 176.094 -0.004 0.000 1.077 109 V CA -0.644 61.647 62.300 -0.016 0.000 0.910 109 V CB 2.646 34.459 31.823 -0.016 0.000 1.008 109 V HN 0.726 nan 8.190 nan 0.000 0.424 110 D N 2.716 123.120 120.400 0.007 0.000 2.373 110 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 110 D C -1.027 175.291 176.300 0.030 0.000 1.091 110 D CA -0.083 53.927 54.000 0.017 0.000 0.840 110 D CB 1.740 42.546 40.800 0.010 0.000 1.060 110 D HN 0.717 nan 8.370 nan 0.000 0.502 111 D N 3.123 123.552 120.400 0.047 0.000 2.980 111 D HA 0.109 4.749 4.640 -0.000 0.000 0.333 111 D C -0.641 175.695 176.300 0.060 0.000 1.356 111 D CA -0.301 53.734 54.000 0.060 0.000 0.847 111 D CB 0.312 41.163 40.800 0.084 0.000 1.122 111 D HN 0.091 nan 8.370 nan 0.000 0.475 112 T N 2.408 116.989 114.554 0.045 0.000 2.851 112 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 112 T C -2.155 172.572 174.700 0.045 0.000 0.977 112 T CA -1.004 61.119 62.100 0.039 0.000 1.126 112 T CB 1.244 70.126 68.868 0.023 0.000 0.916 112 T HN 0.196 nan 8.240 nan 0.000 0.529 113 P HA 0.140 nan 4.420 nan 0.000 0.266 113 P C -0.276 177.054 177.300 0.050 0.000 1.419 113 P CA -0.202 62.920 63.100 0.037 0.000 1.112 113 P CB 0.041 31.757 31.700 0.027 0.000 1.438 114 V N 6.274 126.229 119.914 0.069 0.000 2.465 114 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 114 V C -2.050 174.110 176.094 0.110 0.000 1.045 114 V CA -1.876 60.481 62.300 0.095 0.000 0.938 114 V CB 0.916 32.807 31.823 0.113 0.000 0.986 114 V HN 0.374 nan 8.190 nan 0.000 0.467 115 P HA 0.447 nan 4.420 nan 0.000 0.282 115 P C -0.953 176.492 177.300 0.240 0.000 1.259 115 P CA -0.392 62.754 63.100 0.077 0.000 0.826 115 P CB 0.810 32.535 31.700 0.043 0.000 1.064 116 H N 0.854 119.931 119.070 0.013 0.000 2.713 116 H HA 0.229 4.785 4.556 -0.000 0.000 0.294 116 H C 0.050 175.384 175.328 0.010 0.000 1.366 116 H CA -0.584 55.471 56.048 0.012 0.000 1.139 116 H CB -1.433 28.335 29.762 0.009 0.000 1.487 116 H HN 0.438 nan 8.280 nan 0.000 0.504 117 N N 0.401 119.176 118.700 0.124 0.000 2.531 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.279 117 N C 0.574 176.115 175.510 0.051 0.000 1.267 117 N CA 0.715 53.807 53.050 0.070 0.000 0.663 117 N CB -0.528 37.992 38.487 0.054 0.000 0.886 117 N HN 0.703 nan 8.380 nan 0.000 0.544 118 G N 0.067 108.889 108.800 0.036 0.000 2.451 118 G HA2 0.184 4.144 3.960 -0.000 0.000 0.188 118 G HA3 0.184 4.144 3.960 -0.000 0.000 0.188 118 G C 0.081 174.985 174.900 0.007 0.000 1.512 118 G CA 0.309 45.419 45.100 0.017 0.000 0.679 118 G HN 0.521 nan 8.290 nan 0.000 0.640 119 C N 2.008 121.308 119.300 -0.000 0.000 2.369 119 C HA 0.635 5.095 4.460 -0.000 0.000 0.358 119 C C 0.882 175.868 174.990 -0.007 0.000 1.274 119 C CA -0.921 58.091 59.018 -0.009 0.000 1.935 119 C CB 0.240 27.966 27.740 -0.022 0.000 2.431 119 C HN 0.574 nan 8.230 nan 0.000 0.545 120 R N 3.899 124.395 120.500 -0.007 0.000 2.538 120 R HA 0.184 4.524 4.340 -0.000 0.000 0.282 120 R C -2.257 174.033 176.300 -0.016 0.000 1.009 120 R CA -0.278 55.819 56.100 -0.003 0.000 1.063 120 R CB 0.144 30.443 30.300 -0.002 0.000 0.945 120 R HN 0.498 nan 8.270 nan 0.000 0.414 121 P HA 0.167 nan 4.420 nan 0.000 0.279 121 P C -1.015 176.267 177.300 -0.031 0.000 1.252 121 P CA -0.606 62.475 63.100 -0.031 0.000 0.811 121 P CB 0.614 32.333 31.700 0.031 0.000 1.035 122 K N 0.831 121.177 120.400 -0.090 0.000 2.559 122 K HA -0.101 4.219 4.320 -0.000 0.000 0.279 122 K C 1.390 178.014 176.600 0.040 0.000 0.967 122 K CA 0.198 56.457 56.287 -0.047 0.000 1.000 122 K CB 0.334 32.773 32.500 -0.101 0.000 0.890 122 K HN 0.447 nan 8.250 nan 0.000 0.501 123 K N 3.078 123.501 120.400 0.040 0.000 2.074 123 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 123 K C 1.853 178.507 176.600 0.090 0.000 1.048 123 K CA 1.792 58.110 56.287 0.053 0.000 0.926 123 K CB 0.031 32.550 32.500 0.032 0.000 0.713 123 K HN 0.465 nan 8.250 nan 0.000 0.444 124 K N -0.133 120.346 120.400 0.131 0.000 1.988 124 K HA -0.212 4.108 4.320 -0.000 0.000 0.221 124 K C 1.932 178.643 176.600 0.186 0.000 1.053 124 K CA 2.338 58.726 56.287 0.168 0.000 0.959 124 K CB -0.318 32.348 32.500 0.276 0.000 0.728 124 K HN 0.102 nan 8.250 nan 0.000 0.447 125 F N 0.796 120.719 119.950 -0.045 0.000 2.269 125 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 125 F C 2.420 178.203 175.800 -0.028 0.000 1.082 125 F CA 0.892 58.864 58.000 -0.046 0.000 1.360 125 F CB -0.406 38.572 39.000 -0.037 0.000 1.041 125 F HN 0.131 nan 8.300 nan 0.000 0.512 126 R N 0.566 121.173 120.500 0.178 0.000 2.316 126 R HA -0.099 4.241 4.340 -0.000 0.000 0.202 126 R C 2.199 178.532 176.300 0.055 0.000 1.029 126 R CA 0.260 56.418 56.100 0.096 0.000 1.018 126 R CB -0.046 30.292 30.300 0.064 0.000 0.888 126 R HN -0.022 nan 8.270 nan 0.000 0.471 127 K N 0.878 121.301 120.400 0.039 0.000 2.097 127 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 127 K C 0.447 177.052 176.600 0.009 0.000 1.052 127 K CA 1.500 57.794 56.287 0.010 0.000 0.932 127 K CB -0.588 31.902 32.500 -0.017 0.000 0.716 127 K HN 0.231 nan 8.250 nan 0.000 0.455 128 A N 1.406 124.233 122.820 0.012 0.000 2.492 128 A HA 0.148 4.468 4.320 -0.000 0.000 0.254 128 A C 0.417 178.014 177.584 0.022 0.000 1.091 128 A CA 0.310 52.355 52.037 0.013 0.000 0.768 128 A CB 0.338 19.348 19.000 0.016 0.000 1.028 128 A HN 0.269 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