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 3but_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLESVKAXWG VVTDSQTEIV ALAKVRNEDV VPIVVSGYHY TIEXNGVKVA DATA SEQUENCE DGYENSPVTV KPASATTLKF SLRLNNSFLR EWWVTHIANG EKTKIRVAIK DATA SEQUENCE PTIEIGXRDV EVPVFLRESE FTTKLL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 L N 2.810 124.023 121.223 -0.017 0.000 2.281 1 L HA 0.572 4.928 4.340 0.027 0.000 0.285 1 L C 1.200 178.043 176.870 -0.045 0.000 1.074 1 L CA 0.323 55.127 54.840 -0.059 0.000 0.817 1 L CB 0.363 42.349 42.059 -0.120 0.000 1.168 1 L HN 0.859 nan 8.230 nan 0.000 0.434 2 E N 2.381 122.553 120.200 -0.046 0.000 2.127 2 E HA 0.121 4.487 4.350 0.027 0.000 0.191 2 E C 0.039 176.613 176.600 -0.043 0.000 0.964 2 E CA 0.819 57.197 56.400 -0.036 0.000 0.832 2 E CB 0.231 29.913 29.700 -0.031 0.000 0.790 2 E HN 0.684 nan 8.360 nan 0.000 0.465 3 S N -0.492 115.175 115.700 -0.055 0.000 2.547 3 S HA 0.512 4.998 4.470 0.027 0.000 0.270 3 S C -0.890 173.665 174.600 -0.075 0.000 1.150 3 S CA -0.962 57.203 58.200 -0.059 0.000 0.850 3 S CB 2.024 65.194 63.200 -0.049 0.000 1.118 3 S HN -0.103 nan 8.310 nan 0.000 0.461 4 V N 1.273 121.138 119.914 -0.081 0.000 2.638 4 V HA 0.734 4.870 4.120 0.027 0.000 0.306 4 V C -0.900 175.142 176.094 -0.085 0.000 1.052 4 V CA -0.658 61.587 62.300 -0.091 0.000 0.885 4 V CB 1.651 33.400 31.823 -0.122 0.000 0.999 4 V HN 0.909 nan 8.190 nan 0.000 0.424 5 K N 2.745 123.094 120.400 -0.085 0.000 2.463 5 K HA 0.847 5.183 4.320 0.027 0.000 0.255 5 K C -0.180 176.351 176.600 -0.114 0.000 0.942 5 K CA 0.017 56.249 56.287 -0.092 0.000 0.814 5 K CB 2.091 34.545 32.500 -0.076 0.000 1.122 5 K HN 0.946 nan 8.250 nan 0.000 0.425 9 G N 0.014 108.945 108.800 0.219 0.000 2.890 9 G HA2 0.584 4.561 3.960 0.027 0.000 0.189 9 G HA3 0.584 4.561 3.960 0.027 0.000 0.189 9 G C -0.864 174.094 174.900 0.097 0.000 1.342 9 G CA -0.776 44.388 45.100 0.107 0.000 1.026 9 G HN 0.335 nan 8.290 nan 0.000 0.579 10 V N 0.656 120.602 119.914 0.054 0.000 2.450 10 V HA 0.253 4.389 4.120 0.027 0.000 0.281 10 V C -0.056 176.057 176.094 0.033 0.000 1.019 10 V CA -0.086 62.234 62.300 0.033 0.000 1.062 10 V CB 0.573 32.408 31.823 0.020 0.000 0.979 10 V HN 0.307 nan 8.190 nan 0.000 0.477 11 V N 5.528 125.447 119.914 0.008 0.000 2.384 11 V HA 0.578 4.714 4.120 0.027 0.000 0.287 11 V C 0.449 176.526 176.094 -0.029 0.000 1.020 11 V CA -0.240 62.050 62.300 -0.016 0.000 0.850 11 V CB 1.932 33.710 31.823 -0.075 0.000 0.987 11 V HN 1.043 nan 8.190 nan 0.000 0.436 12 T N -0.123 114.421 114.554 -0.017 0.000 2.804 12 T HA 0.347 4.713 4.350 0.027 0.000 0.272 12 T C 0.779 175.465 174.700 -0.022 0.000 0.986 12 T CA -0.036 62.053 62.100 -0.017 0.000 0.999 12 T CB 1.455 70.322 68.868 -0.003 0.000 1.307 12 T HN 0.605 nan 8.240 nan 0.000 0.586 13 D N -0.062 120.327 120.400 -0.018 0.000 2.317 13 D HA -0.063 4.593 4.640 0.027 0.000 0.211 13 D C 1.894 178.193 176.300 -0.002 0.000 0.966 13 D CA 1.188 55.177 54.000 -0.017 0.000 0.876 13 D CB -0.402 40.387 40.800 -0.018 0.000 0.927 13 D HN 0.531 nan 8.370 nan 0.000 0.519 14 S N -1.837 113.868 115.700 0.008 0.000 2.475 14 S HA 0.081 4.567 4.470 0.027 0.000 0.224 14 S C 0.880 175.503 174.600 0.037 0.000 1.042 14 S CA -0.311 57.903 58.200 0.022 0.000 0.935 14 S CB 0.362 63.576 63.200 0.023 0.000 0.801 14 S HN 0.218 nan 8.310 nan 0.000 0.509 15 Q N 0.205 120.025 119.800 0.033 0.000 2.345 15 Q HA 0.504 4.860 4.340 0.027 0.000 0.275 15 Q C -1.827 174.198 176.000 0.042 0.000 1.063 15 Q CA -0.402 55.430 55.803 0.049 0.000 0.819 15 Q CB 2.388 31.160 28.738 0.057 0.000 1.356 15 Q HN 0.266 nan 8.270 nan 0.000 0.418 16 T N 2.132 116.722 114.554 0.060 0.000 2.792 16 T HA 0.336 4.702 4.350 0.027 0.000 0.280 16 T C -1.126 173.637 174.700 0.105 0.000 0.990 16 T CA -0.556 61.588 62.100 0.073 0.000 0.960 16 T CB 1.326 70.240 68.868 0.076 0.000 0.939 16 T HN 0.487 nan 8.240 nan 0.000 0.439 17 E N 3.309 123.582 120.200 0.122 0.000 2.183 17 E HA 0.534 4.900 4.350 0.027 0.000 0.271 17 E C -1.052 175.629 176.600 0.134 0.000 0.919 17 E CA -0.665 55.789 56.400 0.091 0.000 0.781 17 E CB 0.964 30.697 29.700 0.055 0.000 1.140 17 E HN 0.537 nan 8.360 nan 0.000 0.402 18 I N 3.814 124.389 120.570 0.010 0.000 2.441 18 I HA 0.290 4.476 4.170 0.027 0.000 0.295 18 I C -0.733 175.308 176.117 -0.128 0.000 0.994 18 I CA -1.072 60.164 61.300 -0.107 0.000 1.144 18 I CB 1.974 39.840 38.000 -0.223 0.000 1.314 18 I HN 0.265 nan 8.210 nan 0.000 0.445 19 V N 5.318 125.152 119.914 -0.134 0.000 2.384 19 V HA 0.617 4.753 4.120 0.027 0.000 0.287 19 V C 0.245 176.262 176.094 -0.129 0.000 1.020 19 V CA -0.586 61.646 62.300 -0.112 0.000 0.850 19 V CB 1.400 33.176 31.823 -0.078 0.000 0.987 19 V HN 0.821 nan 8.190 nan 0.000 0.436 20 A N 6.330 129.093 122.820 -0.096 0.000 2.292 20 A HA 0.856 5.192 4.320 0.027 0.000 0.319 20 A C -0.658 176.914 177.584 -0.020 0.000 1.206 20 A CA -0.481 51.518 52.037 -0.064 0.000 0.835 20 A CB 0.580 19.547 19.000 -0.055 0.000 1.164 20 A HN 0.825 nan 8.150 nan 0.000 0.505 21 L N 2.644 123.838 121.223 -0.050 0.000 2.318 21 L HA 0.573 4.929 4.340 0.027 0.000 0.277 21 L C 0.277 177.121 176.870 -0.043 0.000 1.008 21 L CA -0.395 54.407 54.840 -0.064 0.000 0.846 21 L CB 1.558 43.568 42.059 -0.081 0.000 1.220 21 L HN 0.781 nan 8.230 nan 0.000 0.423 22 A N 3.230 126.044 122.820 -0.009 0.000 2.258 22 A HA 0.507 4.843 4.320 0.027 0.000 0.316 22 A C -0.327 177.230 177.584 -0.046 0.000 1.279 22 A CA -0.598 51.432 52.037 -0.012 0.000 0.876 22 A CB 0.919 19.966 19.000 0.078 0.000 1.170 22 A HN 0.579 nan 8.150 nan 0.000 0.520 23 K N 2.392 122.759 120.400 -0.055 0.000 2.310 23 K HA 0.412 4.748 4.320 0.027 0.000 0.290 23 K C -0.412 176.160 176.600 -0.047 0.000 1.077 23 K CA -0.045 56.212 56.287 -0.051 0.000 0.922 23 K CB 0.291 32.763 32.500 -0.047 0.000 1.057 23 K HN 0.717 nan 8.250 nan 0.000 0.479 24 V N 1.917 121.807 119.914 -0.039 0.000 2.513 24 V HA 0.646 4.782 4.120 0.027 0.000 0.299 24 V C -0.524 175.559 176.094 -0.018 0.000 1.035 24 V CA -1.034 61.249 62.300 -0.027 0.000 0.889 24 V CB 1.616 33.430 31.823 -0.015 0.000 0.988 24 V HN 0.752 nan 8.190 nan 0.000 0.440 25 R N 3.290 123.783 120.500 -0.011 0.000 2.387 25 R HA 0.445 4.801 4.340 0.027 0.000 0.314 25 R C -0.398 175.904 176.300 0.004 0.000 0.958 25 R CA -0.491 55.605 56.100 -0.006 0.000 0.846 25 R CB 1.110 31.406 30.300 -0.006 0.000 1.147 25 R HN 0.917 nan 8.270 nan 0.000 0.447 26 N N 2.806 121.509 118.700 0.005 0.000 2.401 26 N HA 0.003 4.759 4.740 0.027 0.000 0.255 26 N C -0.613 174.903 175.510 0.010 0.000 1.110 26 N CA 0.180 53.236 53.050 0.011 0.000 0.949 26 N CB 1.163 39.656 38.487 0.010 0.000 1.110 26 N HN 0.674 nan 8.380 nan 0.000 0.490 27 E N 1.123 121.331 120.200 0.014 0.000 2.451 27 E HA 0.096 4.463 4.350 0.027 0.000 0.194 27 E C -0.626 175.982 176.600 0.013 0.000 1.027 27 E CA -0.218 56.190 56.400 0.012 0.000 0.914 27 E CB 0.488 30.197 29.700 0.014 0.000 1.054 27 E HN 0.541 nan 8.360 nan 0.000 0.461 28 D N -0.087 120.322 120.400 0.015 0.000 2.440 28 D HA 0.096 4.752 4.640 0.027 0.000 0.258 28 D C 1.051 177.358 176.300 0.011 0.000 1.092 28 D CA -0.353 53.655 54.000 0.014 0.000 1.016 28 D CB 2.090 42.901 40.800 0.018 0.000 1.141 28 D HN -0.058 nan 8.370 nan 0.000 0.552 29 V N -0.801 119.119 119.914 0.011 0.000 3.649 29 V HA 0.182 4.318 4.120 0.027 0.000 0.275 29 V C 0.692 176.792 176.094 0.009 0.000 1.281 29 V CA 0.080 62.385 62.300 0.009 0.000 1.143 29 V CB -0.437 31.391 31.823 0.008 0.000 0.892 29 V HN 0.320 nan 8.190 nan 0.000 0.441 30 V N -3.104 116.817 119.914 0.012 0.000 3.019 30 V HA 0.776 4.912 4.120 0.027 0.000 0.317 30 V C -2.731 173.372 176.094 0.014 0.000 1.094 30 V CA -2.631 59.677 62.300 0.013 0.000 1.000 30 V CB 1.680 33.512 31.823 0.014 0.000 1.060 30 V HN 0.125 nan 8.190 nan 0.000 0.443 31 P HA 0.463 nan 4.420 nan 0.000 0.278 31 P C -0.649 176.664 177.300 0.022 0.000 1.238 31 P CA -0.262 62.848 63.100 0.016 0.000 0.794 31 P CB 1.083 32.791 31.700 0.013 0.000 0.955 32 I N 1.816 122.400 120.570 0.025 0.000 2.365 32 I HA 0.217 4.403 4.170 0.027 0.000 0.291 32 I C 0.083 176.222 176.117 0.036 0.000 1.004 32 I CA -0.858 60.463 61.300 0.035 0.000 1.311 32 I CB 1.389 39.413 38.000 0.040 0.000 1.401 32 I HN 0.006 nan 8.210 nan 0.000 0.491 33 V N 7.103 127.044 119.914 0.045 0.000 2.384 33 V HA 0.263 4.399 4.120 0.027 0.000 0.287 33 V C -0.006 176.131 176.094 0.072 0.000 1.020 33 V CA -0.732 61.597 62.300 0.049 0.000 0.850 33 V CB 1.642 33.493 31.823 0.046 0.000 0.987 33 V HN 0.384 nan 8.190 nan 0.000 0.436 34 V N 4.581 124.540 119.914 0.075 0.000 2.304 34 V HA 0.149 4.285 4.120 0.027 0.000 0.262 34 V C 1.366 177.529 176.094 0.114 0.000 1.061 34 V CA 0.382 62.750 62.300 0.113 0.000 0.872 34 V CB 0.840 32.733 31.823 0.117 0.000 1.077 34 V HN 1.085 nan 8.190 nan 0.000 0.480 35 S N 2.879 118.658 115.700 0.132 0.000 2.453 35 S HA 0.289 4.775 4.470 0.027 0.000 0.231 35 S C 0.917 175.604 174.600 0.145 0.000 1.005 35 S CA 0.551 58.828 58.200 0.128 0.000 0.949 35 S CB 0.291 63.572 63.200 0.135 0.000 0.774 35 S HN 1.178 nan 8.310 nan 0.000 0.510 36 G N -0.140 108.764 108.800 0.173 0.000 2.325 36 G HA2 0.481 4.458 3.960 0.027 0.000 0.295 36 G HA3 0.481 4.458 3.960 0.027 0.000 0.295 36 G C -2.010 172.963 174.900 0.122 0.000 1.274 36 G CA -0.457 44.669 45.100 0.044 0.000 0.857 36 G HN 0.770 nan 8.290 nan 0.000 0.499 37 Y N -1.722 118.343 120.300 -0.392 0.000 2.558 37 Y HA 0.804 5.370 4.550 0.027 0.000 0.333 37 Y C -1.036 174.670 175.900 -0.323 0.000 1.125 37 Y CA -1.413 56.604 58.100 -0.138 0.000 1.039 37 Y CB 0.935 39.500 38.460 0.175 0.000 1.331 37 Y HN 0.883 nan 8.280 nan 0.000 0.456 38 H N 2.429 121.559 119.070 0.100 0.000 2.463 38 H HA 0.629 5.202 4.556 0.028 0.000 0.332 38 H C -1.402 174.082 175.328 0.260 0.000 1.127 38 H CA -0.746 55.400 56.048 0.164 0.000 1.238 38 H CB 1.050 30.968 29.762 0.260 0.000 1.478 38 H HN 0.684 nan 8.280 nan 0.000 0.499 39 Y N 0.884 121.084 120.300 -0.166 0.000 2.512 39 Y HA 0.608 5.176 4.550 0.030 0.000 0.348 39 Y C -1.234 174.633 175.900 -0.055 0.000 0.990 39 Y CA -1.073 57.026 58.100 -0.002 0.000 1.033 39 Y CB 1.300 39.795 38.460 0.059 0.000 1.259 39 Y HN 0.676 nan 8.280 nan 0.000 0.461 40 T N 1.254 115.895 114.554 0.146 0.000 2.912 40 T HA 0.782 5.148 4.350 0.027 0.000 0.299 40 T C -1.136 173.623 174.700 0.099 0.000 1.052 40 T CA -0.673 61.466 62.100 0.065 0.000 0.996 40 T CB 1.454 70.363 68.868 0.069 0.000 1.070 40 T HN 0.758 nan 8.240 nan 0.000 0.465 41 I N 2.078 122.683 120.570 0.058 0.000 2.447 41 I HA 0.446 4.633 4.170 0.027 0.000 0.287 41 I C 0.121 176.239 176.117 0.001 0.000 1.023 41 I CA -0.702 60.619 61.300 0.035 0.000 1.083 41 I CB 1.947 39.969 38.000 0.036 0.000 1.245 41 I HN 0.695 nan 8.210 nan 0.000 0.434 45 G N -0.292 108.580 108.800 0.119 0.000 2.162 45 G HA2 -0.299 3.678 3.960 0.027 0.000 0.260 45 G HA3 -0.299 3.678 3.960 0.027 0.000 0.260 45 G C -0.045 174.923 174.900 0.113 0.000 0.976 45 G CA 0.521 45.677 45.100 0.094 0.000 0.655 45 G HN 0.239 nan 8.290 nan 0.000 0.533 46 V N 0.810 120.822 119.914 0.163 0.000 2.406 46 V HA 0.391 4.527 4.120 0.027 0.000 0.272 46 V C 0.840 176.993 176.094 0.099 0.000 1.043 46 V CA -0.344 62.071 62.300 0.190 0.000 0.915 46 V CB 1.617 33.627 31.823 0.311 0.000 0.988 46 V HN 0.327 nan 8.190 nan 0.000 0.466 47 K N 3.950 124.338 120.400 -0.020 0.000 2.171 47 K HA 0.215 4.551 4.320 0.027 0.000 0.274 47 K C 0.884 177.236 176.600 -0.415 0.000 1.110 47 K CA -0.258 55.914 56.287 -0.192 0.000 0.952 47 K CB 0.667 33.022 32.500 -0.242 0.000 1.309 47 K HN 0.704 nan 8.250 nan 0.000 0.414 48 V N 0.879 120.699 119.914 -0.156 0.000 3.129 48 V HA 0.296 4.432 4.120 0.027 0.000 0.259 48 V C 0.433 176.486 176.094 -0.069 0.000 1.116 48 V CA 0.522 62.792 62.300 -0.050 0.000 1.127 48 V CB -0.204 31.662 31.823 0.072 0.000 0.742 48 V HN 0.522 nan 8.190 nan 0.000 0.474 49 A N 0.122 122.880 122.820 -0.104 0.000 2.520 49 A HA 0.745 5.081 4.320 0.027 0.000 0.298 49 A C -1.600 175.893 177.584 -0.151 0.000 1.051 49 A CA -0.025 51.987 52.037 -0.040 0.000 0.690 49 A CB 1.969 21.058 19.000 0.148 0.000 1.281 49 A HN 0.353 nan 8.150 nan 0.000 0.402 50 D N 0.610 120.846 120.400 -0.274 0.000 2.312 50 D HA 0.505 5.161 4.640 0.027 0.000 0.229 50 D C -0.324 175.633 176.300 -0.571 0.000 1.337 50 D CA 0.862 54.638 54.000 -0.373 0.000 0.964 50 D CB 0.765 41.451 40.800 -0.189 0.000 1.456 50 D HN 1.002 nan 8.370 nan 0.000 0.547 51 G N 1.366 109.446 108.800 -1.200 0.000 2.690 51 G HA2 0.511 4.487 3.960 0.027 0.000 0.291 51 G HA3 0.511 4.487 3.960 0.027 0.000 0.291 51 G C -2.118 172.221 174.900 -0.936 0.000 1.403 51 G CA -0.800 43.713 45.100 -0.979 0.000 0.864 51 G HN 0.200 nan 8.290 nan 0.000 0.480 52 Y N 0.201 120.233 120.300 -0.448 0.000 2.350 52 Y HA 0.634 5.202 4.550 0.029 0.000 0.338 52 Y C -0.246 175.537 175.900 -0.196 0.000 0.961 52 Y CA -0.784 57.164 58.100 -0.253 0.000 1.100 52 Y CB 2.276 40.700 38.460 -0.061 0.000 1.179 52 Y HN 0.602 nan 8.280 nan 0.000 0.454 53 E N 4.770 124.514 120.200 -0.761 0.000 2.171 53 E HA 0.212 4.578 4.350 0.027 0.000 0.271 53 E C -1.269 175.012 176.600 -0.533 0.000 0.916 53 E CA -0.617 55.441 56.400 -0.570 0.000 0.774 53 E CB 0.790 30.064 29.700 -0.709 0.000 1.128 53 E HN 0.725 nan 8.360 nan 0.000 0.403 54 N N 3.649 122.278 118.700 -0.117 0.000 2.678 54 N HA 0.100 4.856 4.740 0.027 0.000 0.231 54 N C -1.535 173.979 175.510 0.006 0.000 1.038 54 N CA -0.161 52.905 53.050 0.026 0.000 0.932 54 N CB 0.443 39.016 38.487 0.143 0.000 1.176 54 N HN 0.395 nan 8.380 nan 0.000 0.511 55 S N 2.748 118.449 115.700 0.002 0.000 2.496 55 S HA 0.409 4.895 4.470 0.027 0.000 0.221 55 S C -3.005 171.620 174.600 0.041 0.000 1.260 55 S CA -1.202 57.014 58.200 0.026 0.000 1.181 55 S CB 1.487 64.705 63.200 0.030 0.000 1.136 55 S HN 0.290 nan 8.310 nan 0.000 0.467 56 P HA 0.465 nan 4.420 nan 0.000 0.276 56 P C -0.944 176.367 177.300 0.019 0.000 1.235 56 P CA -0.453 62.673 63.100 0.043 0.000 0.772 56 P CB 1.174 32.901 31.700 0.045 0.000 0.871 57 V N 2.894 122.817 119.914 0.015 0.000 2.686 57 V HA 0.397 4.533 4.120 0.027 0.000 0.306 57 V C 0.087 176.182 176.094 0.002 0.000 1.065 57 V CA -0.568 61.727 62.300 -0.009 0.000 0.894 57 V CB 2.283 34.078 31.823 -0.048 0.000 1.004 57 V HN 0.630 nan 8.190 nan 0.000 0.424 58 T N 1.811 116.364 114.554 -0.001 0.000 2.875 58 T HA 0.744 5.110 4.350 0.027 0.000 0.284 58 T C -0.486 174.212 174.700 -0.004 0.000 0.995 58 T CA -0.689 61.413 62.100 0.004 0.000 1.060 58 T CB 1.673 70.545 68.868 0.006 0.000 0.967 58 T HN 0.345 nan 8.240 nan 0.000 0.476 59 V N 2.569 122.485 119.914 0.003 0.000 2.357 59 V HA 0.420 4.556 4.120 0.027 0.000 0.284 59 V C 0.420 176.516 176.094 0.003 0.000 1.018 59 V CA -1.096 61.203 62.300 -0.001 0.000 0.841 59 V CB 1.167 32.990 31.823 0.001 0.000 0.991 59 V HN 0.889 nan 8.190 nan 0.000 0.437 60 K N 5.659 126.059 120.400 -0.001 0.000 2.355 60 K HA 0.280 4.616 4.320 0.027 0.000 0.270 60 K C -2.449 174.153 176.600 0.003 0.000 1.003 60 K CA -1.345 54.942 56.287 0.001 0.000 0.957 60 K CB 0.565 33.064 32.500 -0.002 0.000 0.939 60 K HN 0.376 nan 8.250 nan 0.000 0.482 61 P HA -0.078 nan 4.420 nan 0.000 0.264 61 P C -0.546 176.756 177.300 0.003 0.000 1.183 61 P CA 0.808 63.911 63.100 0.006 0.000 0.763 61 P CB 0.776 32.480 31.700 0.006 0.000 0.807 62 A N 1.554 124.376 122.820 0.003 0.000 3.413 62 A HA -0.226 4.110 4.320 0.027 0.000 0.268 62 A C 0.870 178.453 177.584 -0.002 0.000 1.128 62 A CA 1.515 53.553 52.037 0.001 0.000 1.062 62 A CB -2.382 16.619 19.000 0.001 0.000 1.121 62 A HN 0.490 nan 8.150 nan 0.000 0.895 63 S N -1.018 114.680 115.700 -0.002 0.000 2.654 63 S HA 0.755 5.241 4.470 0.027 0.000 0.283 63 S C 0.278 174.873 174.600 -0.009 0.000 1.180 63 S CA 0.149 58.346 58.200 -0.006 0.000 1.021 63 S CB 1.547 64.743 63.200 -0.007 0.000 1.018 63 S HN 1.760 nan 8.310 nan 0.000 0.532 64 A N 1.609 124.421 122.820 -0.013 0.000 2.337 64 A HA 0.775 5.111 4.320 0.027 0.000 0.329 64 A C -0.487 177.082 177.584 -0.024 0.000 1.146 64 A CA -0.530 51.496 52.037 -0.018 0.000 0.800 64 A CB 1.008 19.996 19.000 -0.019 0.000 1.220 64 A HN 0.636 nan 8.150 nan 0.000 0.472 65 T N 1.437 115.973 114.554 -0.031 0.000 2.952 65 T HA 0.450 4.816 4.350 0.027 0.000 0.305 65 T C -0.433 174.232 174.700 -0.058 0.000 1.064 65 T CA -0.270 61.804 62.100 -0.043 0.000 1.008 65 T CB 1.531 70.374 68.868 -0.042 0.000 1.078 65 T HN 0.569 nan 8.240 nan 0.000 0.459 66 T N 4.199 118.712 114.554 -0.069 0.000 2.761 66 T HA 0.434 4.800 4.350 0.027 0.000 0.296 66 T C 0.164 174.781 174.700 -0.138 0.000 0.934 66 T CA -0.379 61.667 62.100 -0.090 0.000 1.091 66 T CB -0.086 68.733 68.868 -0.082 0.000 0.896 66 T HN 0.286 nan 8.240 nan 0.000 0.515 67 L N 3.535 124.647 121.223 -0.185 0.000 2.325 67 L HA 0.543 4.900 4.340 0.027 0.000 0.279 67 L C 0.435 176.999 176.870 -0.511 0.000 1.054 67 L CA -0.855 53.764 54.840 -0.368 0.000 0.804 67 L CB 1.167 42.967 42.059 -0.432 0.000 1.200 67 L HN 0.443 nan 8.230 nan 0.000 0.436 68 K N 2.878 122.901 120.400 -0.629 0.000 2.307 68 K HA 0.493 4.829 4.320 0.027 0.000 0.263 68 K C -1.688 174.424 176.600 -0.813 0.000 0.973 68 K CA -0.458 55.515 56.287 -0.523 0.000 0.846 68 K CB 0.967 33.302 32.500 -0.275 0.000 1.100 68 K HN 0.295 nan 8.250 nan 0.000 0.438 69 F N 2.014 121.740 119.950 -0.373 0.000 2.427 69 F HA 0.229 4.771 4.527 0.024 0.000 0.348 69 F C 0.469 176.075 175.800 -0.324 0.000 1.125 69 F CA -0.754 56.879 58.000 -0.612 0.000 0.989 69 F CB 2.074 40.624 39.000 -0.750 0.000 1.165 69 F HN 0.345 nan 8.300 nan 0.000 0.442 70 S N 5.452 121.152 115.700 -0.001 0.000 2.410 70 S HA 0.625 5.111 4.470 0.027 0.000 0.304 70 S C -0.707 173.727 174.600 -0.277 0.000 1.095 70 S CA -0.577 57.586 58.200 -0.062 0.000 1.089 70 S CB -0.148 63.057 63.200 0.009 0.000 0.968 70 S HN 0.558 nan 8.310 nan 0.000 0.480 71 L N 6.240 127.239 121.223 -0.373 0.000 2.276 71 L HA 0.571 4.927 4.340 0.027 0.000 0.286 71 L C 0.362 177.070 176.870 -0.270 0.000 1.024 71 L CA -0.583 53.849 54.840 -0.680 0.000 0.826 71 L CB 0.872 42.680 42.059 -0.420 0.000 1.211 71 L HN 0.451 nan 8.230 nan 0.000 0.422 72 R N 3.615 124.045 120.500 -0.118 0.000 2.407 72 R HA 0.679 5.035 4.340 0.027 0.000 0.303 72 R C -1.191 175.223 176.300 0.190 0.000 0.981 72 R CA -0.815 55.344 56.100 0.098 0.000 0.905 72 R CB 1.805 32.184 30.300 0.133 0.000 1.099 72 R HN 0.400 nan 8.270 nan 0.000 0.459 73 L N 2.579 123.881 121.223 0.132 0.000 2.298 73 L HA 0.281 4.637 4.340 0.027 0.000 0.284 73 L C 0.307 177.254 176.870 0.129 0.000 1.013 73 L CA -0.289 54.629 54.840 0.130 0.000 0.824 73 L CB 1.280 43.398 42.059 0.099 0.000 1.221 73 L HN 0.549 nan 8.230 nan 0.000 0.418 74 N N 2.186 120.979 118.700 0.155 0.000 2.452 74 N HA -0.040 4.716 4.740 0.027 0.000 0.266 74 N C 0.598 176.216 175.510 0.179 0.000 1.175 74 N CA 0.048 53.196 53.050 0.164 0.000 0.945 74 N CB 0.688 39.300 38.487 0.208 0.000 1.063 74 N HN 0.706 nan 8.380 nan 0.000 0.472 75 N N 1.635 120.413 118.700 0.131 0.000 2.396 75 N HA -0.133 4.624 4.740 0.027 0.000 0.180 75 N C 1.727 177.321 175.510 0.139 0.000 1.028 75 N CA 0.523 53.648 53.050 0.126 0.000 0.893 75 N CB 0.141 38.676 38.487 0.079 0.000 0.967 75 N HN 0.488 nan 8.380 nan 0.000 0.440 76 S N -0.849 114.918 115.700 0.112 0.000 2.382 76 S HA -0.084 4.402 4.470 0.027 0.000 0.228 76 S C 1.444 176.072 174.600 0.047 0.000 1.027 76 S CA 0.948 59.177 58.200 0.049 0.000 0.991 76 S CB -0.342 62.848 63.200 -0.016 0.000 0.823 76 S HN 0.351 nan 8.310 nan 0.000 0.469 77 F N 1.116 121.129 119.950 0.105 0.000 2.456 77 F HA 0.280 4.822 4.527 0.025 0.000 0.298 77 F C 1.816 177.726 175.800 0.183 0.000 1.104 77 F CA 0.448 58.524 58.000 0.126 0.000 1.435 77 F CB -0.161 38.901 39.000 0.103 0.000 1.078 77 F HN 0.191 nan 8.300 nan 0.000 0.546 78 L N -0.754 120.686 121.223 0.362 0.000 2.240 78 L HA -0.104 4.253 4.340 0.027 0.000 0.211 78 L C 2.262 179.412 176.870 0.468 0.000 1.106 78 L CA 0.872 55.939 54.840 0.378 0.000 0.793 78 L CB -0.246 41.965 42.059 0.253 0.000 0.927 78 L HN -0.041 nan 8.230 nan 0.000 0.446 79 R N 0.010 120.696 120.500 0.310 0.000 2.235 79 R HA -0.127 4.229 4.340 0.027 0.000 0.213 79 R C 1.620 178.080 176.300 0.267 0.000 1.059 79 R CA 1.092 57.348 56.100 0.259 0.000 0.997 79 R CB 0.020 30.403 30.300 0.139 0.000 0.884 79 R HN 0.549 nan 8.270 nan 0.000 0.462 80 E N -0.755 119.610 120.200 0.274 0.000 2.472 80 E HA -0.110 4.256 4.350 0.027 0.000 0.196 80 E C 1.438 178.211 176.600 0.288 0.000 1.033 80 E CA -0.184 56.352 56.400 0.227 0.000 0.886 80 E CB -0.141 29.656 29.700 0.163 0.000 0.944 80 E HN 0.404 nan 8.360 nan 0.000 0.492 81 W N 1.506 122.943 121.300 0.228 0.000 2.443 81 W HA -0.021 4.655 4.660 0.027 0.000 0.296 81 W C 1.710 178.375 176.519 0.243 0.000 1.202 81 W CA 0.736 58.214 57.345 0.221 0.000 1.312 81 W CB -0.427 29.176 29.460 0.238 0.000 1.120 81 W HN 0.203 nan 8.180 nan 0.000 0.536 82 W N 1.475 122.545 121.300 -0.384 0.000 2.321 82 W HA -0.299 4.377 4.660 0.027 0.000 0.306 82 W C 1.828 178.082 176.519 -0.441 0.000 1.217 82 W CA 2.735 59.648 57.345 -0.721 0.000 1.257 82 W CB -0.623 28.663 29.460 -0.290 0.000 1.145 82 W HN -0.196 nan 8.180 nan 0.000 0.509 83 V N 1.655 121.398 119.914 -0.286 0.000 2.282 83 V HA -0.406 3.730 4.120 0.027 0.000 0.249 83 V C 2.632 178.510 176.094 -0.361 0.000 1.057 83 V CA 3.178 65.305 62.300 -0.289 0.000 1.032 83 V CB -1.833 29.937 31.823 -0.089 0.000 0.645 83 V HN 0.417 nan 8.190 nan 0.000 0.447 84 T N -1.985 112.393 114.554 -0.293 0.000 2.904 84 T HA -0.257 4.109 4.350 0.027 0.000 0.267 84 T C 1.799 176.307 174.700 -0.320 0.000 1.059 84 T CA 1.748 63.718 62.100 -0.217 0.000 1.137 84 T CB -0.541 68.301 68.868 -0.044 0.000 0.879 84 T HN 0.654 nan 8.240 nan 0.000 0.467 85 H N 2.589 121.251 119.070 -0.680 0.000 2.270 85 H HA 0.012 4.585 4.556 0.029 0.000 0.299 85 H C 2.098 177.060 175.328 -0.611 0.000 1.077 85 H CA 2.310 57.950 56.048 -0.680 0.000 1.294 85 H CB -0.580 28.540 29.762 -1.071 0.000 1.371 85 H HN 0.587 nan 8.280 nan 0.000 0.491 86 I N -1.348 118.714 120.570 -0.847 0.000 2.394 86 I HA -0.014 4.172 4.170 0.027 0.000 0.251 86 I C 2.557 178.408 176.117 -0.443 0.000 1.136 86 I CA 1.391 62.281 61.300 -0.682 0.000 1.425 86 I CB -0.707 36.881 38.000 -0.687 0.000 1.079 86 I HN 0.306 nan 8.210 nan 0.000 0.425 87 A N 1.591 124.184 122.820 -0.379 0.000 2.024 87 A HA -0.150 4.186 4.320 0.027 0.000 0.220 87 A C 1.798 179.253 177.584 -0.215 0.000 1.164 87 A CA 1.759 53.648 52.037 -0.245 0.000 0.643 87 A CB -0.801 18.083 19.000 -0.193 0.000 0.806 87 A HN 0.610 nan 8.150 nan 0.000 0.451 88 N N -0.373 118.171 118.700 -0.261 0.000 2.295 88 N HA 0.206 4.962 4.740 0.027 0.000 0.221 88 N C 0.748 176.113 175.510 -0.243 0.000 1.129 88 N CA 0.808 53.730 53.050 -0.214 0.000 0.836 88 N CB 0.289 38.669 38.487 -0.179 0.000 1.040 88 N HN 0.591 nan 8.380 nan 0.000 0.494 89 G N 1.769 110.410 108.800 -0.265 0.000 2.225 89 G HA2 -0.301 3.675 3.960 0.027 0.000 0.264 89 G HA3 -0.301 3.675 3.960 0.027 0.000 0.264 89 G C -0.067 174.644 174.900 -0.315 0.000 1.060 89 G CA 0.182 45.141 45.100 -0.235 0.000 0.833 89 G HN 0.470 nan 8.290 nan 0.000 0.498 90 E N -1.654 118.224 120.200 -0.538 0.000 2.320 90 E HA -0.219 4.148 4.350 0.027 0.000 0.234 90 E C 0.255 176.370 176.600 -0.807 0.000 1.183 90 E CA 1.448 57.304 56.400 -0.907 0.000 0.713 90 E CB -0.758 28.716 29.700 -0.377 0.000 1.226 90 E HN 0.813 nan 8.360 nan 0.000 0.382 91 K N 0.409 120.404 120.400 -0.675 0.000 2.397 91 K HA 0.524 4.860 4.320 0.027 0.000 0.253 91 K C -0.575 175.898 176.600 -0.211 0.000 0.932 91 K CA -0.579 55.507 56.287 -0.334 0.000 0.795 91 K CB 2.305 34.695 32.500 -0.183 0.000 1.159 91 K HN -0.122 nan 8.250 nan 0.000 0.424 92 T N 2.350 116.822 114.554 -0.136 0.000 2.879 92 T HA 0.275 4.641 4.350 0.027 0.000 0.290 92 T C -0.933 173.821 174.700 0.089 0.000 0.993 92 T CA -0.792 61.349 62.100 0.067 0.000 0.975 92 T CB 1.047 70.074 68.868 0.266 0.000 0.981 92 T HN 0.292 nan 8.240 nan 0.000 0.439 93 K N 3.376 123.851 120.400 0.125 0.000 2.248 93 K HA 0.513 4.849 4.320 0.027 0.000 0.281 93 K C -0.512 176.170 176.600 0.136 0.000 1.054 93 K CA -0.402 55.955 56.287 0.116 0.000 0.903 93 K CB 1.045 33.592 32.500 0.078 0.000 1.077 93 K HN 0.513 nan 8.250 nan 0.000 0.474 94 I N 3.740 124.390 120.570 0.133 0.000 2.354 94 I HA 0.331 4.518 4.170 0.027 0.000 0.292 94 I C -0.188 175.965 176.117 0.061 0.000 0.989 94 I CA -0.839 60.519 61.300 0.098 0.000 1.188 94 I CB 1.508 39.569 38.000 0.103 0.000 1.342 94 I HN 0.356 nan 8.210 nan 0.000 0.457 95 R N 5.005 125.532 120.500 0.045 0.000 2.393 95 R HA 0.638 4.994 4.340 0.027 0.000 0.315 95 R C -1.302 175.014 176.300 0.026 0.000 0.952 95 R CA -0.598 55.522 56.100 0.033 0.000 0.842 95 R CB 2.289 32.610 30.300 0.034 0.000 1.163 95 R HN 0.335 nan 8.270 nan 0.000 0.450 96 V N 2.215 122.141 119.914 0.018 0.000 2.417 96 V HA 0.738 4.874 4.120 0.027 0.000 0.291 96 V C -0.352 175.761 176.094 0.031 0.000 1.024 96 V CA -0.778 61.533 62.300 0.019 0.000 0.861 96 V CB 1.722 33.536 31.823 -0.014 0.000 0.985 96 V HN 0.883 nan 8.190 nan 0.000 0.436 97 A N 6.203 129.059 122.820 0.060 0.000 2.343 97 A HA 0.897 5.233 4.320 0.027 0.000 0.308 97 A C -0.936 176.714 177.584 0.109 0.000 1.092 97 A CA -0.452 51.630 52.037 0.074 0.000 0.751 97 A CB 0.853 19.897 19.000 0.073 0.000 1.203 97 A HN 0.763 nan 8.150 nan 0.000 0.452 98 I N 1.902 122.519 120.570 0.079 0.000 2.389 98 I HA 0.372 4.558 4.170 0.027 0.000 0.288 98 I C 0.128 176.326 176.117 0.136 0.000 0.999 98 I CA -0.277 61.060 61.300 0.062 0.000 1.129 98 I CB 2.059 39.909 38.000 -0.251 0.000 1.288 98 I HN 0.669 nan 8.210 nan 0.000 0.444 99 K N 8.626 129.149 120.400 0.205 0.000 2.484 99 K HA 0.425 4.761 4.320 0.027 0.000 0.226 99 K C -2.578 174.181 176.600 0.266 0.000 1.031 99 K CA -1.700 54.706 56.287 0.197 0.000 1.026 99 K CB 0.990 33.598 32.500 0.180 0.000 1.412 99 K HN 0.202 nan 8.250 nan 0.000 0.492 100 P HA 0.074 nan 4.420 nan 0.000 0.275 100 P C -0.866 176.593 177.300 0.265 0.000 1.228 100 P CA -0.262 63.031 63.100 0.322 0.000 0.786 100 P CB 1.161 33.062 31.700 0.335 0.000 0.927 101 T N 3.995 118.715 114.554 0.277 0.000 2.762 101 T HA 0.413 4.779 4.350 0.027 0.000 0.303 101 T C 0.473 175.284 174.700 0.184 0.000 0.977 101 T CA -0.148 62.088 62.100 0.227 0.000 0.961 101 T CB -0.493 68.542 68.868 0.277 0.000 0.944 101 T HN 0.227 nan 8.240 nan 0.000 0.481 102 I N 3.389 124.047 120.570 0.148 0.000 2.321 102 I HA 0.276 4.462 4.170 0.027 0.000 0.291 102 I C 0.429 176.601 176.117 0.092 0.000 0.998 102 I CA -0.575 60.797 61.300 0.122 0.000 1.227 102 I CB 1.210 39.281 38.000 0.118 0.000 1.368 102 I HN 0.489 nan 8.210 nan 0.000 0.466 103 E N 7.712 127.960 120.200 0.081 0.000 2.092 103 E HA 0.507 4.873 4.350 0.027 0.000 0.271 103 E C -0.863 175.767 176.600 0.050 0.000 0.919 103 E CA -0.383 56.054 56.400 0.062 0.000 0.760 103 E CB 1.890 31.627 29.700 0.061 0.000 1.106 103 E HN 0.481 nan 8.360 nan 0.000 0.408 104 I N 2.987 123.583 120.570 0.042 0.000 2.537 104 I HA 0.523 4.709 4.170 0.027 0.000 0.276 104 I C 0.276 176.410 176.117 0.027 0.000 1.063 104 I CA -0.373 60.947 61.300 0.033 0.000 1.144 104 I CB 1.310 39.329 38.000 0.032 0.000 1.252 104 I HN 0.691 nan 8.210 nan 0.000 0.480 108 D N 2.212 122.623 120.400 0.019 0.000 2.351 108 D HA 0.317 4.974 4.640 0.027 0.000 0.251 108 D C 0.513 176.829 176.300 0.027 0.000 1.137 108 D CA 0.009 54.021 54.000 0.019 0.000 0.879 108 D CB 1.440 42.249 40.800 0.016 0.000 1.181 108 D HN -0.005 nan 8.370 nan 0.000 0.448 109 V N -1.062 118.869 119.914 0.028 0.000 3.158 109 V HA 0.666 4.802 4.120 0.027 0.000 0.311 109 V C -0.721 175.395 176.094 0.036 0.000 1.181 109 V CA -1.033 61.291 62.300 0.040 0.000 1.054 109 V CB 2.179 34.032 31.823 0.050 0.000 1.085 109 V HN 0.438 nan 8.190 nan 0.000 0.446 110 E N 0.334 120.563 120.200 0.048 0.000 2.256 110 E HA 0.612 4.979 4.350 0.027 0.000 0.268 110 E C -1.375 175.257 176.600 0.053 0.000 0.877 110 E CA -0.769 55.655 56.400 0.040 0.000 0.757 110 E CB 2.560 32.285 29.700 0.043 0.000 1.183 110 E HN 0.843 nan 8.360 nan 0.000 0.418 111 V N 0.244 120.176 119.914 0.029 0.000 2.320 111 V HA 0.349 4.485 4.120 0.027 0.000 0.257 111 V C -2.317 173.762 176.094 -0.026 0.000 0.996 111 V CA -1.797 60.524 62.300 0.035 0.000 0.928 111 V CB -0.239 31.611 31.823 0.044 0.000 1.169 111 V HN 0.491 nan 8.190 nan 0.000 0.475 112 P HA 0.372 nan 4.420 nan 0.000 0.274 112 P C -0.472 176.616 177.300 -0.353 0.000 1.231 112 P CA -0.030 62.909 63.100 -0.267 0.000 0.790 112 P CB 2.129 33.592 31.700 -0.395 0.000 0.951 113 V N 3.223 122.888 119.914 -0.414 0.000 2.357 113 V HA 0.280 4.416 4.120 0.027 0.000 0.284 113 V C -0.179 175.655 176.094 -0.433 0.000 1.018 113 V CA -0.373 61.755 62.300 -0.287 0.000 0.841 113 V CB 0.292 32.036 31.823 -0.132 0.000 0.991 113 V HN 0.327 nan 8.190 nan 0.000 0.437 114 F N 5.527 125.446 119.950 -0.052 0.000 2.391 114 F HA 0.590 5.134 4.527 0.028 0.000 0.359 114 F C 0.128 175.890 175.800 -0.063 0.000 1.122 114 F CA -0.468 57.489 58.000 -0.071 0.000 1.120 114 F CB 0.946 39.873 39.000 -0.121 0.000 1.142 114 F HN 0.227 nan 8.300 nan 0.000 0.483 115 L N 4.523 125.798 121.223 0.087 0.000 2.322 115 L HA 0.647 5.003 4.340 0.027 0.000 0.279 115 L C -0.008 176.887 176.870 0.042 0.000 1.036 115 L CA -0.808 54.059 54.840 0.046 0.000 0.807 115 L CB 1.563 43.633 42.059 0.018 0.000 1.226 115 L HN 0.482 nan 8.230 nan 0.000 0.433 116 R N 2.763 123.277 120.500 0.022 0.000 2.502 116 R HA 0.394 4.750 4.340 0.027 0.000 0.298 116 R C -1.321 174.985 176.300 0.011 0.000 1.018 116 R CA -0.455 55.650 56.100 0.008 0.000 0.899 116 R CB 1.857 32.147 30.300 -0.017 0.000 1.181 116 R HN 0.719 nan 8.270 nan 0.000 0.444 117 E N 1.560 121.770 120.200 0.017 0.000 2.191 117 E HA 0.409 4.775 4.350 0.027 0.000 0.274 117 E C -0.572 176.048 176.600 0.034 0.000 0.948 117 E CA -0.593 55.824 56.400 0.028 0.000 0.802 117 E CB 2.041 31.759 29.700 0.030 0.000 1.137 117 E HN 0.699 nan 8.360 nan 0.000 0.397 118 S N 1.698 117.431 115.700 0.054 0.000 2.705 118 S HA 0.592 5.078 4.470 0.027 0.000 0.280 118 S C -0.951 173.721 174.600 0.121 0.000 1.174 118 S CA -1.006 57.239 58.200 0.076 0.000 0.823 118 S CB 2.259 65.498 63.200 0.065 0.000 1.162 118 S HN 0.533 nan 8.310 nan 0.000 0.487 119 E N -0.193 120.101 120.200 0.156 0.000 2.343 119 E HA 0.631 4.997 4.350 0.027 0.000 0.278 119 E C -1.908 174.873 176.600 0.302 0.000 0.910 119 E CA -0.904 55.608 56.400 0.187 0.000 0.757 119 E CB 1.751 31.515 29.700 0.106 0.000 1.218 119 E HN 0.685 nan 8.360 nan 0.000 0.435 120 F N 0.346 120.381 119.950 0.141 0.000 2.601 120 F HA 0.690 5.241 4.527 0.041 0.000 0.309 120 F C -0.938 175.002 175.800 0.234 0.000 1.089 120 F CA -0.707 57.393 58.000 0.167 0.000 0.940 120 F CB 1.696 40.794 39.000 0.163 0.000 1.273 120 F HN 0.250 nan 8.300 nan 0.000 0.450 121 T N -0.147 114.530 114.554 0.205 0.000 2.885 121 T HA 0.787 5.153 4.350 0.027 0.000 0.285 121 T C -0.388 174.485 174.700 0.288 0.000 1.019 121 T CA -0.305 61.865 62.100 0.116 0.000 1.010 121 T CB 1.619 70.527 68.868 0.066 0.000 1.022 121 T HN 1.023 nan 8.240 nan 0.000 0.466 122 T N -0.524 114.200 114.554 0.282 0.000 2.932 122 T HA 0.718 5.084 4.350 0.027 0.000 0.289 122 T C -0.724 174.082 174.700 0.177 0.000 1.039 122 T CA -1.091 61.199 62.100 0.317 0.000 1.024 122 T CB 1.619 70.778 68.868 0.484 0.000 1.090 122 T HN 0.647 nan 8.240 nan 0.000 0.496 123 K N 1.640 122.134 120.400 0.157 0.000 2.827 123 K HA 0.405 4.741 4.320 0.027 0.000 0.186 123 K C 0.504 177.168 176.600 0.107 0.000 1.093 123 K CA -0.180 56.167 56.287 0.100 0.000 0.993 123 K CB 0.441 32.985 32.500 0.073 0.000 1.199 123 K HN 0.481 nan 8.250 nan 0.000 0.598 124 L N 0.611 121.912 121.223 0.130 0.000 2.162 124 L HA 0.120 4.476 4.340 0.027 0.000 0.205 124 L C 0.717 177.643 176.870 0.093 0.000 1.086 124 L CA 0.816 55.736 54.840 0.133 0.000 0.778 124 L CB -0.088 42.088 42.059 0.195 0.000 0.928 124 L HN 0.315 nan 8.230 nan 0.000 0.446 125 L N 0.000 121.268 121.223 0.075 0.000 2.949 125 L HA 0.000 4.356 4.340 0.027 0.000 0.249 125 L CA 0.000 54.872 54.840 0.053 0.000 0.813 125 L CB 0.000 42.086 42.059 0.044 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502