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 1xbi_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXMAVYVKFK VPEEIQKELL DAVAKAQKIK KGANEVTKAV ERGIAKLVII DATA SEQUENCE AEDVKPEEVV AHLPYLCEEK GIPYAYVASK QDLGKAAGLE VAASSVAIIN DATA SEQUENCE EGDAEELKVL IEKVNVLKQ 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.261 175.328 -0.112 0.000 0.993 -1 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 -1 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 2 A N 1.384 123.943 122.820 -0.434 0.000 2.448 2 A HA 0.484 4.804 4.320 0.000 0.000 0.239 2 A C 1.388 178.760 177.584 -0.353 0.000 1.080 2 A CA 0.029 51.816 52.037 -0.416 0.000 0.779 2 A CB 0.362 18.984 19.000 -0.630 0.000 1.026 2 A HN 0.722 nan 8.150 nan 0.000 0.499 3 V N 0.901 120.711 119.914 -0.173 0.000 2.324 3 V HA -0.326 3.795 4.120 0.000 0.000 0.250 3 V C 2.121 178.199 176.094 -0.028 0.000 1.060 3 V CA 2.729 64.988 62.300 -0.069 0.000 1.042 3 V CB -1.471 30.357 31.823 0.007 0.000 0.650 3 V HN 1.037 nan 8.190 nan 0.000 0.450 4 Y N -0.516 119.766 120.300 -0.029 0.000 2.616 4 Y HA 0.260 4.810 4.550 0.000 0.000 0.296 4 Y C 0.905 176.812 175.900 0.012 0.000 1.154 4 Y CA -0.210 57.899 58.100 0.015 0.000 1.325 4 Y CB -0.932 37.551 38.460 0.038 0.000 1.007 4 Y HN 0.051 nan 8.280 nan 0.000 0.542 5 V N 2.982 122.634 119.914 -0.437 0.000 2.338 5 V HA 0.084 4.204 4.120 0.000 0.000 0.255 5 V C 0.922 176.748 176.094 -0.447 0.000 1.082 5 V CA -0.171 61.654 62.300 -0.793 0.000 0.951 5 V CB 0.713 31.971 31.823 -0.942 0.000 1.102 5 V HN 0.338 nan 8.190 nan 0.000 0.489 6 K N 3.730 124.005 120.400 -0.209 0.000 2.361 6 K HA 0.199 4.519 4.320 0.000 0.000 0.196 6 K C 0.078 176.764 176.600 0.142 0.000 1.039 6 K CA 0.664 56.999 56.287 0.081 0.000 1.001 6 K CB 0.337 33.069 32.500 0.387 0.000 0.795 6 K HN 0.711 nan 8.250 nan 0.000 0.495 7 F N -1.844 118.121 119.950 0.026 0.000 2.686 7 F HA 0.479 5.006 4.527 -0.000 0.000 0.311 7 F C -1.124 174.654 175.800 -0.036 0.000 1.128 7 F CA -1.830 56.178 58.000 0.015 0.000 0.946 7 F CB 0.818 39.852 39.000 0.058 0.000 1.336 7 F HN -0.492 nan 8.300 nan 0.000 0.457 8 K N 1.477 121.964 120.400 0.145 0.000 2.248 8 K HA 0.644 4.964 4.320 0.000 0.000 0.281 8 K C -1.656 175.037 176.600 0.156 0.000 1.054 8 K CA -0.407 55.916 56.287 0.061 0.000 0.903 8 K CB 1.197 33.722 32.500 0.041 0.000 1.077 8 K HN 0.668 nan 8.250 nan 0.000 0.474 9 V N 8.254 128.235 119.914 0.113 0.000 2.334 9 V HA 0.406 4.527 4.120 0.000 0.000 0.281 9 V C -2.007 174.133 176.094 0.077 0.000 1.016 9 V CA -1.829 60.561 62.300 0.151 0.000 0.832 9 V CB 1.079 33.017 31.823 0.191 0.000 0.999 9 V HN 0.869 nan 8.190 nan 0.000 0.439 10 P HA 0.168 nan 4.420 nan 0.000 0.276 10 P C 0.820 178.139 177.300 0.032 0.000 1.252 10 P CA -0.361 62.760 63.100 0.036 0.000 0.802 10 P CB 0.992 32.710 31.700 0.031 0.000 1.035 11 E N 0.733 120.944 120.200 0.018 0.000 2.118 11 E HA -0.295 4.055 4.350 0.000 0.000 0.195 11 E C 1.355 177.965 176.600 0.017 0.000 0.992 11 E CA 1.494 57.903 56.400 0.014 0.000 0.804 11 E CB -0.266 29.435 29.700 0.003 0.000 0.741 11 E HN 0.318 nan 8.360 nan 0.000 0.458 12 E N 0.664 120.874 120.200 0.017 0.000 2.106 12 E HA -0.130 4.220 4.350 0.000 0.000 0.192 12 E C 1.947 178.559 176.600 0.020 0.000 0.984 12 E CA 1.116 57.525 56.400 0.016 0.000 0.806 12 E CB -0.067 29.641 29.700 0.013 0.000 0.750 12 E HN 0.390 nan 8.360 nan 0.000 0.458 13 I N 0.801 121.388 120.570 0.029 0.000 2.500 13 I HA -0.148 4.023 4.170 0.000 0.000 0.252 13 I C 2.109 178.250 176.117 0.040 0.000 1.142 13 I CA 0.969 62.290 61.300 0.035 0.000 1.451 13 I CB -1.156 36.872 38.000 0.047 0.000 1.093 13 I HN 0.268 nan 8.210 nan 0.000 0.430 14 Q N 0.679 120.506 119.800 0.044 0.000 2.112 14 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 14 Q C 2.150 178.169 176.000 0.032 0.000 0.987 14 Q CA 1.747 57.577 55.803 0.043 0.000 0.858 14 Q CB -0.274 28.490 28.738 0.043 0.000 0.905 14 Q HN 0.223 nan 8.270 nan 0.000 0.420 15 K N 1.510 121.924 120.400 0.023 0.000 2.057 15 K HA -0.171 4.149 4.320 0.000 0.000 0.207 15 K C 1.611 178.221 176.600 0.017 0.000 1.049 15 K CA 1.626 57.923 56.287 0.018 0.000 0.931 15 K CB -0.088 32.420 32.500 0.013 0.000 0.714 15 K HN 0.229 nan 8.250 nan 0.000 0.440 16 E N 0.109 120.320 120.200 0.017 0.000 2.097 16 E HA -0.205 4.145 4.350 0.000 0.000 0.196 16 E C 2.041 178.650 176.600 0.016 0.000 1.000 16 E CA 1.582 57.991 56.400 0.015 0.000 0.804 16 E CB -0.219 29.489 29.700 0.014 0.000 0.740 16 E HN 0.241 nan 8.360 nan 0.000 0.454 17 L N 0.543 121.779 121.223 0.022 0.000 1.994 17 L HA -0.225 4.116 4.340 0.000 0.000 0.208 17 L C 2.516 179.397 176.870 0.020 0.000 1.071 17 L CA 1.049 55.902 54.840 0.022 0.000 0.745 17 L CB -0.478 41.600 42.059 0.030 0.000 0.892 17 L HN 0.168 nan 8.230 nan 0.000 0.431 18 L N -0.465 120.771 121.223 0.021 0.000 2.043 18 L HA -0.268 4.072 4.340 0.000 0.000 0.212 18 L C 2.184 179.062 176.870 0.014 0.000 1.075 18 L CA 1.208 56.059 54.840 0.018 0.000 0.752 18 L CB -0.697 41.373 42.059 0.019 0.000 0.891 18 L HN 0.305 nan 8.230 nan 0.000 0.432 19 D N -0.119 120.289 120.400 0.013 0.000 2.183 19 D HA -0.085 4.556 4.640 0.000 0.000 0.203 19 D C 2.233 178.538 176.300 0.009 0.000 0.969 19 D CA 1.263 55.269 54.000 0.010 0.000 0.842 19 D CB -0.005 40.801 40.800 0.009 0.000 0.957 19 D HN 0.290 nan 8.370 nan 0.000 0.484 20 A N 0.587 123.412 122.820 0.010 0.000 1.865 20 A HA -0.171 4.149 4.320 0.000 0.000 0.217 20 A C 2.506 180.095 177.584 0.008 0.000 1.191 20 A CA 1.486 53.528 52.037 0.008 0.000 0.623 20 A CB -0.907 18.098 19.000 0.008 0.000 0.826 20 A HN 0.134 nan 8.150 nan 0.000 0.444 21 V N -0.082 119.838 119.914 0.010 0.000 2.282 21 V HA -0.316 3.804 4.120 0.000 0.000 0.249 21 V C 3.028 179.128 176.094 0.009 0.000 1.057 21 V CA 2.237 64.543 62.300 0.010 0.000 1.032 21 V CB -1.296 30.534 31.823 0.012 0.000 0.645 21 V HN 0.640 nan 8.190 nan 0.000 0.447 22 A N 0.642 123.467 122.820 0.009 0.000 2.015 22 A HA -0.184 4.136 4.320 0.000 0.000 0.219 22 A C 2.170 179.758 177.584 0.006 0.000 1.163 22 A CA 1.753 53.794 52.037 0.008 0.000 0.646 22 A CB -0.348 18.657 19.000 0.008 0.000 0.806 22 A HN 0.753 nan 8.150 nan 0.000 0.448 23 K N -0.647 119.757 120.400 0.006 0.000 2.374 23 K HA 0.533 4.853 4.320 0.000 0.000 0.196 23 K C 0.619 177.222 176.600 0.005 0.000 1.023 23 K CA 0.393 56.683 56.287 0.005 0.000 1.103 23 K CB -0.130 32.373 32.500 0.005 0.000 0.848 23 K HN 0.231 nan 8.250 nan 0.000 0.528 24 A N 1.735 124.558 122.820 0.005 0.000 2.507 24 A HA -0.001 4.319 4.320 0.000 0.000 0.235 24 A C 0.883 178.469 177.584 0.004 0.000 1.070 24 A CA -0.180 51.859 52.037 0.005 0.000 0.768 24 A CB 0.364 19.367 19.000 0.005 0.000 1.011 24 A HN 0.413 nan 8.150 nan 0.000 0.502 25 Q N -0.236 119.566 119.800 0.004 0.000 2.204 25 Q HA 0.032 4.372 4.340 0.000 0.000 0.198 25 Q C 0.089 176.091 176.000 0.003 0.000 0.946 25 Q CA 1.021 56.826 55.803 0.003 0.000 0.859 25 Q CB 0.106 28.846 28.738 0.003 0.000 0.946 25 Q HN 0.598 nan 8.270 nan 0.000 0.474 26 K N 0.921 121.323 120.400 0.004 0.000 2.535 26 K HA 0.413 4.733 4.320 0.000 0.000 0.250 26 K C -1.332 175.270 176.600 0.004 0.000 0.948 26 K CA -0.404 55.885 56.287 0.004 0.000 0.796 26 K CB 1.313 33.815 32.500 0.003 0.000 1.216 26 K HN 0.141 nan 8.250 nan 0.000 0.432 27 I N -0.828 119.745 120.570 0.004 0.000 3.145 27 I HA 0.679 4.850 4.170 0.000 0.000 0.313 27 I C -1.032 175.088 176.117 0.005 0.000 1.122 27 I CA -0.990 60.313 61.300 0.005 0.000 0.987 27 I CB 2.211 40.214 38.000 0.006 0.000 1.236 27 I HN 0.225 nan 8.210 nan 0.000 0.453 28 K N 2.545 122.948 120.400 0.005 0.000 2.259 28 K HA 0.578 4.898 4.320 0.000 0.000 0.249 28 K C -1.376 175.227 176.600 0.005 0.000 0.942 28 K CA -0.754 55.536 56.287 0.005 0.000 0.816 28 K CB 2.325 34.828 32.500 0.005 0.000 1.155 28 K HN 0.605 nan 8.250 nan 0.000 0.428 29 K N 0.413 120.816 120.400 0.006 0.000 2.376 29 K HA 0.649 4.969 4.320 0.000 0.000 0.257 29 K C -0.307 176.298 176.600 0.007 0.000 0.939 29 K CA -0.635 55.656 56.287 0.006 0.000 0.809 29 K CB 1.910 34.415 32.500 0.007 0.000 1.121 29 K HN 0.819 nan 8.250 nan 0.000 0.425 30 G N 1.073 109.877 108.800 0.006 0.000 2.662 30 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 30 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 30 G C 0.429 175.334 174.900 0.008 0.000 1.271 30 G CA -0.448 44.657 45.100 0.007 0.000 0.816 30 G HN 0.579 nan 8.290 nan 0.000 0.608 31 A N 0.214 123.041 122.820 0.011 0.000 1.933 31 A HA -0.026 4.294 4.320 0.000 0.000 0.218 31 A C 2.138 179.754 177.584 0.053 0.000 1.175 31 A CA 2.219 54.275 52.037 0.031 0.000 0.628 31 A CB -0.425 18.606 19.000 0.051 0.000 0.814 31 A HN 0.763 nan 8.150 nan 0.000 0.444 32 N N -0.806 117.915 118.700 0.036 0.000 2.135 32 N HA -0.125 4.615 4.740 0.000 0.000 0.186 32 N C 1.597 177.123 175.510 0.027 0.000 1.027 32 N CA 1.145 54.214 53.050 0.031 0.000 0.849 32 N CB -0.102 38.392 38.487 0.011 0.000 1.002 32 N HN 0.367 nan 8.380 nan 0.000 0.425 33 E N 1.001 121.212 120.200 0.018 0.000 2.077 33 E HA -0.090 4.260 4.350 0.000 0.000 0.193 33 E C 2.257 178.865 176.600 0.014 0.000 0.989 33 E CA 0.516 56.924 56.400 0.013 0.000 0.800 33 E CB -0.485 29.220 29.700 0.009 0.000 0.746 33 E HN 0.124 nan 8.360 nan 0.000 0.452 34 V N 1.306 121.227 119.914 0.012 0.000 2.287 34 V HA -0.260 3.860 4.120 0.000 0.000 0.248 34 V C 2.353 178.453 176.094 0.011 0.000 1.053 34 V CA 2.246 64.548 62.300 0.003 0.000 1.027 34 V CB -0.896 30.918 31.823 -0.014 0.000 0.646 34 V HN 0.290 nan 8.190 nan 0.000 0.447 35 T N -0.647 113.931 114.554 0.040 0.000 2.788 35 T HA -0.206 4.144 4.350 0.000 0.000 0.268 35 T C 1.928 176.656 174.700 0.047 0.000 1.044 35 T CA 1.435 63.579 62.100 0.073 0.000 1.139 35 T CB -0.205 68.769 68.868 0.177 0.000 0.867 35 T HN 0.461 nan 8.240 nan 0.000 0.454 36 K N 1.045 121.464 120.400 0.032 0.000 2.026 36 K HA 0.009 4.329 4.320 0.000 0.000 0.208 36 K C 2.660 179.268 176.600 0.015 0.000 1.048 36 K CA 1.275 57.574 56.287 0.020 0.000 0.929 36 K CB -0.273 32.236 32.500 0.014 0.000 0.713 36 K HN 0.286 nan 8.250 nan 0.000 0.439 37 A N 0.817 123.644 122.820 0.011 0.000 1.969 37 A HA -0.090 4.230 4.320 0.000 0.000 0.218 37 A C 2.307 179.894 177.584 0.005 0.000 1.169 37 A CA 1.170 53.212 52.037 0.007 0.000 0.635 37 A CB -0.443 18.560 19.000 0.005 0.000 0.810 37 A HN 0.070 nan 8.150 nan 0.000 0.445 38 V N -0.120 119.796 119.914 0.004 0.000 2.358 38 V HA -0.238 3.882 4.120 0.000 0.000 0.246 38 V C 2.378 178.474 176.094 0.004 0.000 1.047 38 V CA 2.210 64.510 62.300 -0.000 0.000 1.035 38 V CB -0.737 31.080 31.823 -0.010 0.000 0.658 38 V HN 0.628 nan 8.190 nan 0.000 0.452 39 E N -0.287 119.920 120.200 0.012 0.000 2.110 39 E HA -0.218 4.132 4.350 0.000 0.000 0.193 39 E C 2.390 178.995 176.600 0.008 0.000 0.988 39 E CA 0.990 57.398 56.400 0.014 0.000 0.804 39 E CB -0.098 29.615 29.700 0.021 0.000 0.745 39 E HN 0.390 nan 8.360 nan 0.000 0.458 40 R N -0.476 120.028 120.500 0.007 0.000 2.297 40 R HA -0.012 4.328 4.340 0.000 0.000 0.197 40 R C 0.721 177.023 176.300 0.003 0.000 0.943 40 R CA 0.779 56.882 56.100 0.005 0.000 1.038 40 R CB 0.281 30.584 30.300 0.005 0.000 0.957 40 R HN 0.248 nan 8.270 nan 0.000 0.484 41 G N 1.543 110.344 108.800 0.002 0.000 2.147 41 G HA2 -0.246 3.715 3.960 0.000 0.000 0.244 41 G HA3 -0.246 3.715 3.960 0.000 0.000 0.244 41 G C 0.494 175.395 174.900 0.002 0.000 1.005 41 G CA 0.489 45.590 45.100 0.001 0.000 0.713 41 G HN 0.521 nan 8.290 nan 0.000 0.515 42 I N -2.483 118.088 120.570 0.002 0.000 3.783 42 I HA 0.688 4.858 4.170 0.000 0.000 0.310 42 I C 1.376 177.495 176.117 0.003 0.000 1.274 42 I CA 0.335 61.636 61.300 0.003 0.000 1.294 42 I CB 0.279 38.281 38.000 0.003 0.000 1.051 42 I HN 0.389 nan 8.210 nan 0.000 0.435 43 A N 1.775 124.597 122.820 0.004 0.000 2.409 43 A HA 0.322 4.642 4.320 0.000 0.000 0.262 43 A C 0.939 178.527 177.584 0.007 0.000 1.113 43 A CA -0.312 51.728 52.037 0.005 0.000 0.790 43 A CB 0.398 19.401 19.000 0.005 0.000 1.046 43 A HN 0.354 nan 8.150 nan 0.000 0.496 44 K N 0.345 120.750 120.400 0.008 0.000 2.334 44 K HA 0.260 4.581 4.320 0.000 0.000 0.195 44 K C -0.726 175.882 176.600 0.013 0.000 1.045 44 K CA 0.375 56.667 56.287 0.008 0.000 1.004 44 K CB 0.223 32.726 32.500 0.005 0.000 0.837 44 K HN 0.522 nan 8.250 nan 0.000 0.510 45 L N 0.189 121.421 121.223 0.015 0.000 2.666 45 L HA 0.265 4.605 4.340 0.000 0.000 0.259 45 L C -1.856 175.027 176.870 0.022 0.000 0.919 45 L CA -0.594 54.258 54.840 0.021 0.000 0.927 45 L CB 2.041 44.107 42.059 0.012 0.000 1.423 45 L HN -0.324 nan 8.230 nan 0.000 0.426 46 V N 5.958 125.895 119.914 0.039 0.000 2.459 46 V HA 0.585 4.705 4.120 0.000 0.000 0.295 46 V C -0.135 175.967 176.094 0.012 0.000 1.029 46 V CA -0.323 61.991 62.300 0.023 0.000 0.874 46 V CB 1.743 33.577 31.823 0.018 0.000 0.985 46 V HN 0.611 nan 8.190 nan 0.000 0.438 47 I N 6.045 126.610 120.570 -0.009 0.000 2.389 47 I HA 0.507 4.677 4.170 0.000 0.000 0.288 47 I C -0.680 175.426 176.117 -0.019 0.000 0.999 47 I CA -0.246 61.041 61.300 -0.021 0.000 1.129 47 I CB 1.635 39.637 38.000 0.003 0.000 1.288 47 I HN 0.419 nan 8.210 nan 0.000 0.444 48 I N 5.643 126.190 120.570 -0.038 0.000 2.406 48 I HA 0.517 4.687 4.170 0.000 0.000 0.290 48 I C 0.543 176.791 176.117 0.219 0.000 0.999 48 I CA -0.684 60.648 61.300 0.053 0.000 1.124 48 I CB 1.805 39.830 38.000 0.041 0.000 1.289 48 I HN 0.577 nan 8.210 nan 0.000 0.441 49 A N 5.015 127.951 122.820 0.194 0.000 2.483 49 A HA 0.160 4.480 4.320 0.000 0.000 0.238 49 A C 0.896 178.693 177.584 0.355 0.000 1.070 49 A CA 0.005 52.176 52.037 0.224 0.000 0.770 49 A CB 0.168 19.257 19.000 0.148 0.000 1.008 49 A HN 0.880 nan 8.150 nan 0.000 0.497 50 E N 0.245 120.603 120.200 0.264 0.000 2.435 50 E HA -0.078 4.272 4.350 0.000 0.000 0.195 50 E C -0.241 176.516 176.600 0.262 0.000 1.029 50 E CA 0.795 57.312 56.400 0.196 0.000 0.865 50 E CB 0.173 29.920 29.700 0.079 0.000 0.833 50 E HN 0.828 nan 8.360 nan 0.000 0.510 51 D N 0.269 120.840 120.400 0.285 0.000 2.643 51 D HA 0.041 4.681 4.640 0.000 0.000 0.244 51 D C -0.107 176.317 176.300 0.207 0.000 1.257 51 D CA -0.319 53.851 54.000 0.283 0.000 0.831 51 D CB -0.037 40.892 40.800 0.215 0.000 1.043 51 D HN -0.202 nan 8.370 nan 0.000 0.488 52 V N 1.274 121.340 119.914 0.253 0.000 2.555 52 V HA 0.231 4.351 4.120 0.000 0.000 0.286 52 V C 0.385 176.559 176.094 0.132 0.000 1.044 52 V CA -0.143 62.249 62.300 0.153 0.000 1.026 52 V CB 0.787 32.658 31.823 0.079 0.000 0.981 52 V HN 0.172 nan 8.190 nan 0.000 0.480 53 K N 5.613 126.059 120.400 0.077 0.000 2.513 53 K HA 0.527 4.847 4.320 0.000 0.000 0.251 53 K C -2.938 173.681 176.600 0.032 0.000 0.939 53 K CA -1.665 54.655 56.287 0.055 0.000 0.793 53 K CB 2.070 34.598 32.500 0.046 0.000 1.241 53 K HN 0.407 nan 8.250 nan 0.000 0.431 54 P HA 0.143 nan 4.420 nan 0.000 0.271 54 P C -0.051 177.262 177.300 0.021 0.000 1.216 54 P CA -0.125 62.988 63.100 0.021 0.000 0.776 54 P CB 0.904 32.610 31.700 0.010 0.000 0.881 55 E N 1.170 121.400 120.200 0.051 0.000 2.209 55 E HA -0.239 4.111 4.350 0.000 0.000 0.196 55 E C 1.676 178.257 176.600 -0.032 0.000 0.993 55 E CA 1.638 58.080 56.400 0.069 0.000 0.819 55 E CB -0.388 29.440 29.700 0.213 0.000 0.745 55 E HN 0.707 nan 8.360 nan 0.000 0.477 56 E N 0.664 120.863 120.200 -0.002 0.000 2.273 56 E HA -0.219 4.131 4.350 0.000 0.000 0.198 56 E C 2.046 178.645 176.600 -0.002 0.000 1.002 56 E CA 1.167 57.566 56.400 -0.002 0.000 0.828 56 E CB -0.434 29.263 29.700 -0.006 0.000 0.747 56 E HN 0.206 nan 8.360 nan 0.000 0.491 57 V N 1.652 121.551 119.914 -0.025 0.000 2.332 57 V HA -0.218 3.903 4.120 0.000 0.000 0.248 57 V C 2.192 178.301 176.094 0.025 0.000 1.055 57 V CA 2.089 64.385 62.300 -0.006 0.000 1.038 57 V CB 0.160 31.972 31.823 -0.017 0.000 0.651 57 V HN 0.490 nan 8.190 nan 0.000 0.450 58 V N -2.622 117.197 119.914 -0.157 0.000 3.605 58 V HA 0.542 4.662 4.120 0.000 0.000 0.284 58 V C 2.193 178.074 176.094 -0.356 0.000 1.386 58 V CA 0.778 62.888 62.300 -0.316 0.000 1.053 58 V CB -0.463 31.096 31.823 -0.440 0.000 0.857 58 V HN 0.420 nan 8.190 nan 0.000 0.436 59 A N 1.686 124.399 122.820 -0.178 0.000 2.125 59 A HA -0.159 4.161 4.320 0.000 0.000 0.219 59 A C 2.074 179.665 177.584 0.011 0.000 1.156 59 A CA 1.683 53.682 52.037 -0.064 0.000 0.671 59 A CB -0.926 18.095 19.000 0.035 0.000 0.794 59 A HN 0.942 nan 8.150 nan 0.000 0.459 60 H N -1.239 117.794 119.070 -0.063 0.000 2.535 60 H HA 0.184 4.740 4.556 0.000 0.000 0.273 60 H C 1.678 177.002 175.328 -0.006 0.000 0.983 60 H CA 0.714 56.747 56.048 -0.024 0.000 1.238 60 H CB -0.640 29.104 29.762 -0.029 0.000 1.412 60 H HN 0.426 nan 8.280 nan 0.000 0.562 61 L N 0.717 121.577 121.223 -0.606 0.000 2.027 61 L HA -0.030 4.310 4.340 0.000 0.000 0.206 61 L C -0.287 176.364 176.870 -0.364 0.000 1.074 61 L CA 1.041 55.576 54.840 -0.507 0.000 0.745 61 L CB -1.217 40.538 42.059 -0.507 0.000 0.898 61 L HN 0.270 nan 8.230 nan 0.000 0.433 62 P HA -0.243 nan 4.420 nan 0.000 0.215 62 P C 1.350 178.478 177.300 -0.287 0.000 1.157 62 P CA 1.421 64.158 63.100 -0.606 0.000 0.868 62 P CB -0.095 31.495 31.700 -0.184 0.000 0.788 63 Y N 0.388 120.592 120.300 -0.161 0.000 2.128 63 Y HA -0.220 4.331 4.550 0.000 0.000 0.284 63 Y C 2.136 177.993 175.900 -0.072 0.000 1.154 63 Y CA 1.313 59.374 58.100 -0.065 0.000 1.149 63 Y CB -1.061 37.392 38.460 -0.011 0.000 0.976 63 Y HN -0.211 nan 8.280 nan 0.000 0.505 64 L N -0.085 121.164 121.223 0.044 0.000 2.046 64 L HA -0.221 4.120 4.340 0.000 0.000 0.208 64 L C 2.352 179.149 176.870 -0.122 0.000 1.077 64 L CA 1.957 56.779 54.840 -0.030 0.000 0.747 64 L CB -1.298 40.786 42.059 0.043 0.000 0.896 64 L HN 0.476 nan 8.230 nan 0.000 0.432 65 C N -0.169 119.029 119.300 -0.170 0.000 2.432 65 C HA -0.145 4.315 4.460 0.000 0.000 0.277 65 C C 2.575 177.524 174.990 -0.067 0.000 1.249 65 C CA 1.025 59.969 59.018 -0.123 0.000 1.725 65 C CB -0.971 26.659 27.740 -0.184 0.000 2.028 65 C HN 0.601 nan 8.230 nan 0.000 0.477 66 E N 0.450 120.597 120.200 -0.089 0.000 2.085 66 E HA -0.197 4.154 4.350 0.000 0.000 0.194 66 E C 2.132 178.665 176.600 -0.113 0.000 0.994 66 E CA 1.021 57.404 56.400 -0.028 0.000 0.801 66 E CB -0.161 29.522 29.700 -0.028 0.000 0.743 66 E HN 0.572 nan 8.360 nan 0.000 0.453 67 E N 0.292 120.350 120.200 -0.238 0.000 2.274 67 E HA -0.097 4.253 4.350 0.000 0.000 0.194 67 E C 1.283 177.806 176.600 -0.130 0.000 0.996 67 E CA 0.739 56.987 56.400 -0.254 0.000 0.840 67 E CB 0.215 29.663 29.700 -0.420 0.000 0.772 67 E HN 0.054 nan 8.360 nan 0.000 0.491 68 K N -0.542 119.804 120.400 -0.090 0.000 2.372 68 K HA 0.153 4.473 4.320 0.000 0.000 0.200 68 K C 0.772 177.357 176.600 -0.025 0.000 1.022 68 K CA 0.365 56.625 56.287 -0.046 0.000 1.125 68 K CB 0.853 33.333 32.500 -0.035 0.000 0.855 68 K HN 0.163 nan 8.250 nan 0.000 0.524 69 G N 2.155 110.943 108.800 -0.020 0.000 2.198 69 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 69 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 69 G C 0.052 174.962 174.900 0.017 0.000 1.025 69 G CA 0.120 45.220 45.100 0.001 0.000 0.769 69 G HN 0.313 nan 8.290 nan 0.000 0.507 70 I N 1.162 121.752 120.570 0.033 0.000 2.359 70 I HA 0.316 4.486 4.170 0.000 0.000 0.294 70 I C -1.882 174.300 176.117 0.108 0.000 0.987 70 I CA -2.590 58.740 61.300 0.049 0.000 1.225 70 I CB 1.788 39.804 38.000 0.027 0.000 1.366 70 I HN -0.134 nan 8.210 nan 0.000 0.466 71 P HA 0.158 nan 4.420 nan 0.000 0.271 71 P C -1.527 175.862 177.300 0.148 0.000 1.218 71 P CA 0.133 63.277 63.100 0.073 0.000 0.780 71 P CB 0.326 32.030 31.700 0.007 0.000 0.901 72 Y N 0.102 120.406 120.300 0.006 0.000 2.571 72 Y HA 0.857 5.407 4.550 -0.000 0.000 0.341 72 Y C -1.155 174.743 175.900 -0.003 0.000 1.076 72 Y CA -1.322 56.754 58.100 -0.041 0.000 1.029 72 Y CB 0.872 39.278 38.460 -0.090 0.000 1.308 72 Y HN 0.632 nan 8.280 nan 0.000 0.461 73 A N 1.097 123.817 122.820 -0.167 0.000 2.594 73 A HA 0.834 5.154 4.320 0.000 0.000 0.307 73 A C -2.450 174.866 177.584 -0.446 0.000 1.203 73 A CA -0.976 50.906 52.037 -0.258 0.000 0.644 73 A CB 0.938 19.957 19.000 0.032 0.000 1.349 73 A HN 0.783 nan 8.150 nan 0.000 0.510 74 Y N -1.407 118.900 120.300 0.012 0.000 2.545 74 Y HA 0.603 5.154 4.550 0.001 0.000 0.348 74 Y C 0.114 176.025 175.900 0.019 0.000 1.002 74 Y CA -0.586 57.517 58.100 0.005 0.000 1.039 74 Y CB 2.375 40.786 38.460 -0.082 0.000 1.271 74 Y HN 0.864 nan 8.280 nan 0.000 0.467 75 V N -1.061 118.967 119.914 0.190 0.000 3.001 75 V HA 0.864 4.984 4.120 0.000 0.000 0.314 75 V C 0.478 176.634 176.094 0.104 0.000 1.099 75 V CA -0.496 61.872 62.300 0.114 0.000 0.989 75 V CB 1.376 33.244 31.823 0.076 0.000 1.040 75 V HN 0.937 nan 8.190 nan 0.000 0.434 76 A N 1.647 124.498 122.820 0.051 0.000 1.902 76 A HA 0.064 4.384 4.320 0.000 0.000 0.217 76 A C 1.521 179.125 177.584 0.034 0.000 1.181 76 A CA 1.966 54.013 52.037 0.016 0.000 0.623 76 A CB -0.453 18.526 19.000 -0.035 0.000 0.818 76 A HN 1.403 nan 8.150 nan 0.000 0.443 77 S N -0.697 115.028 115.700 0.041 0.000 2.530 77 S HA 0.375 4.846 4.470 0.000 0.000 0.322 77 S C 0.914 175.547 174.600 0.054 0.000 1.085 77 S CA -0.261 57.963 58.200 0.041 0.000 1.096 77 S CB 0.953 64.165 63.200 0.020 0.000 0.988 77 S HN 0.486 nan 8.310 nan 0.000 0.466 78 K N 3.588 124.027 120.400 0.065 0.000 2.211 78 K HA -0.141 4.179 4.320 0.000 0.000 0.203 78 K C 1.644 178.268 176.600 0.040 0.000 1.050 78 K CA 1.083 57.404 56.287 0.057 0.000 0.945 78 K CB -0.203 32.334 32.500 0.063 0.000 0.732 78 K HN 0.534 nan 8.250 nan 0.000 0.451 79 Q N 1.752 121.573 119.800 0.034 0.000 2.030 79 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 79 Q C 1.491 177.505 176.000 0.022 0.000 0.986 79 Q CA 2.300 58.117 55.803 0.025 0.000 0.843 79 Q CB -0.105 28.645 28.738 0.021 0.000 0.904 79 Q HN 0.374 nan 8.270 nan 0.000 0.420 80 D N -0.391 120.023 120.400 0.022 0.000 2.117 80 D HA -0.153 4.487 4.640 0.000 0.000 0.197 80 D C 1.775 178.088 176.300 0.022 0.000 0.987 80 D CA 0.757 54.769 54.000 0.020 0.000 0.829 80 D CB -0.294 40.517 40.800 0.019 0.000 0.961 80 D HN 0.217 nan 8.370 nan 0.000 0.460 81 L N 1.002 122.242 121.223 0.029 0.000 2.046 81 L HA -0.027 4.314 4.340 0.000 0.000 0.208 81 L C 2.233 179.116 176.870 0.023 0.000 1.077 81 L CA 2.039 56.897 54.840 0.029 0.000 0.747 81 L CB -1.012 41.070 42.059 0.038 0.000 0.896 81 L HN 0.075 nan 8.230 nan 0.000 0.432 82 G N -1.081 107.732 108.800 0.022 0.000 2.422 82 G HA2 -0.325 3.636 3.960 0.000 0.000 0.218 82 G HA3 -0.325 3.636 3.960 0.000 0.000 0.218 82 G C 1.734 176.643 174.900 0.015 0.000 1.146 82 G CA 0.844 45.955 45.100 0.017 0.000 0.769 82 G HN 0.437 nan 8.290 nan 0.000 0.547 83 K N 0.541 120.950 120.400 0.015 0.000 2.097 83 K HA 0.094 4.414 4.320 0.000 0.000 0.205 83 K C 2.757 179.363 176.600 0.011 0.000 1.050 83 K CA 1.102 57.396 56.287 0.012 0.000 0.938 83 K CB -0.263 32.243 32.500 0.012 0.000 0.718 83 K HN 0.203 nan 8.250 nan 0.000 0.442 84 A N 0.995 123.823 122.820 0.013 0.000 1.933 84 A HA -0.050 4.270 4.320 0.000 0.000 0.218 84 A C 2.143 179.733 177.584 0.011 0.000 1.175 84 A CA 1.655 53.700 52.037 0.012 0.000 0.628 84 A CB -0.576 18.432 19.000 0.014 0.000 0.814 84 A HN 0.433 nan 8.150 nan 0.000 0.444 85 A N -1.611 121.216 122.820 0.012 0.000 2.235 85 A HA 0.398 4.718 4.320 0.000 0.000 0.208 85 A C 1.706 179.295 177.584 0.009 0.000 1.172 85 A CA 1.181 53.224 52.037 0.010 0.000 0.786 85 A CB -1.115 17.891 19.000 0.011 0.000 0.804 85 A HN 1.913 nan 8.150 nan 0.000 0.479 86 G N -1.528 107.277 108.800 0.009 0.000 2.136 86 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 86 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 86 G C 0.036 174.941 174.900 0.007 0.000 0.989 86 G CA 0.395 45.499 45.100 0.007 0.000 0.682 86 G HN 0.443 nan 8.290 nan 0.000 0.522 87 L N -0.715 120.513 121.223 0.008 0.000 2.365 87 L HA 0.574 4.915 4.340 0.000 0.000 0.267 87 L C 1.240 178.115 176.870 0.008 0.000 1.033 87 L CA -0.922 53.923 54.840 0.008 0.000 0.802 87 L CB 0.892 42.957 42.059 0.010 0.000 1.267 87 L HN 0.082 nan 8.230 nan 0.000 0.457 88 E N 0.412 120.617 120.200 0.008 0.000 2.501 88 E HA 0.129 4.479 4.350 0.000 0.000 0.200 88 E C -0.511 176.095 176.600 0.009 0.000 1.016 88 E CA 0.030 56.435 56.400 0.008 0.000 0.921 88 E CB 0.893 30.597 29.700 0.007 0.000 1.034 88 E HN 0.441 nan 8.360 nan 0.000 0.468 89 V N -2.820 117.101 119.914 0.010 0.000 3.155 89 V HA 0.814 4.935 4.120 0.000 0.000 0.313 89 V C 0.075 176.178 176.094 0.014 0.000 1.162 89 V CA -1.378 60.929 62.300 0.012 0.000 1.048 89 V CB 1.353 33.182 31.823 0.011 0.000 1.092 89 V HN -0.009 nan 8.190 nan 0.000 0.447 90 A N 0.486 123.317 122.820 0.017 0.000 2.346 90 A HA 0.839 5.159 4.320 0.000 0.000 0.252 90 A C 0.355 177.951 177.584 0.020 0.000 1.089 90 A CA 0.135 52.185 52.037 0.021 0.000 0.797 90 A CB 0.240 19.256 19.000 0.026 0.000 1.047 90 A HN 2.412 nan 8.150 nan 0.000 0.494 91 A N 0.179 123.013 122.820 0.023 0.000 2.359 91 A HA 0.560 4.880 4.320 0.000 0.000 0.303 91 A C 0.843 178.443 177.584 0.027 0.000 1.066 91 A CA 0.159 52.208 52.037 0.021 0.000 0.730 91 A CB 0.883 19.894 19.000 0.018 0.000 1.211 91 A HN 1.760 nan 8.150 nan 0.000 0.439 92 S N 1.110 116.822 115.700 0.021 0.000 2.453 92 S HA 0.140 4.610 4.470 0.000 0.000 0.231 92 S C 0.708 175.320 174.600 0.019 0.000 1.005 92 S CA 0.969 59.183 58.200 0.022 0.000 0.949 92 S CB -0.519 62.680 63.200 -0.002 0.000 0.774 92 S HN 2.039 nan 8.310 nan 0.000 0.510 93 S N -1.050 114.655 115.700 0.009 0.000 2.558 93 S HA 0.680 5.151 4.470 0.000 0.000 0.277 93 S C -1.321 173.279 174.600 -0.000 0.000 1.143 93 S CA -0.866 57.332 58.200 -0.004 0.000 0.865 93 S CB 1.606 64.784 63.200 -0.037 0.000 1.102 93 S HN 0.250 nan 8.310 nan 0.000 0.454 94 V N 0.699 120.612 119.914 -0.001 0.000 2.841 94 V HA 0.909 5.029 4.120 0.000 0.000 0.310 94 V C -0.288 175.806 176.094 -0.001 0.000 1.090 94 V CA -0.388 61.913 62.300 0.002 0.000 0.930 94 V CB 1.976 33.803 31.823 0.008 0.000 1.014 94 V HN 1.456 nan 8.190 nan 0.000 0.425 95 A N 4.724 127.544 122.820 0.000 0.000 2.318 95 A HA 0.828 5.148 4.320 0.000 0.000 0.317 95 A C -0.625 176.962 177.584 0.004 0.000 1.159 95 A CA -0.523 51.515 52.037 0.002 0.000 0.799 95 A CB 0.589 19.589 19.000 0.000 0.000 1.194 95 A HN 0.776 nan 8.150 nan 0.000 0.479 96 I N 4.157 124.731 120.570 0.006 0.000 2.452 96 I HA 0.059 4.229 4.170 0.000 0.000 0.287 96 I C 0.446 176.566 176.117 0.005 0.000 1.079 96 I CA -0.282 61.021 61.300 0.006 0.000 1.387 96 I CB 0.659 38.663 38.000 0.006 0.000 1.404 96 I HN 0.594 nan 8.210 nan 0.000 0.522 97 I N 4.595 125.168 120.570 0.004 0.000 3.039 97 I HA 0.088 4.258 4.170 0.000 0.000 0.270 97 I C 0.319 176.438 176.117 0.003 0.000 1.150 97 I CA 0.637 61.939 61.300 0.004 0.000 1.448 97 I CB -0.741 37.261 38.000 0.004 0.000 1.197 97 I HN 0.535 nan 8.210 nan 0.000 0.450 98 N N 1.968 120.670 118.700 0.003 0.000 2.549 98 N HA 0.146 4.886 4.740 0.000 0.000 0.281 98 N C -0.399 175.113 175.510 0.003 0.000 1.084 98 N CA -0.446 52.606 53.050 0.003 0.000 0.862 98 N CB 1.793 40.281 38.487 0.002 0.000 1.333 98 N HN 0.115 nan 8.380 nan 0.000 0.523 99 E N 0.937 121.139 120.200 0.003 0.000 2.345 99 E HA 0.234 4.584 4.350 0.000 0.000 0.259 99 E C 0.531 177.132 176.600 0.003 0.000 1.117 99 E CA -0.570 55.832 56.400 0.003 0.000 0.913 99 E CB 0.954 30.656 29.700 0.003 0.000 1.057 99 E HN 0.525 nan 8.360 nan 0.000 0.432 100 G N 0.329 109.130 108.800 0.003 0.000 2.494 100 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 100 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 100 G C 0.034 174.935 174.900 0.002 0.000 1.140 100 G CA 0.526 45.627 45.100 0.003 0.000 0.801 100 G HN 0.590 nan 8.290 nan 0.000 0.536 101 D N -0.810 119.591 120.400 0.002 0.000 2.478 101 D HA 0.499 5.139 4.640 0.000 0.000 0.240 101 D C 1.096 177.397 176.300 0.001 0.000 1.364 101 D CA -0.041 53.959 54.000 0.001 0.000 0.987 101 D CB 1.378 42.179 40.800 0.001 0.000 1.328 101 D HN -0.007 nan 8.370 nan 0.000 0.584 102 A N 3.911 126.731 122.820 0.000 0.000 1.883 102 A HA -0.219 4.101 4.320 0.000 0.000 0.217 102 A C 1.706 179.289 177.584 -0.001 0.000 1.186 102 A CA 2.108 54.144 52.037 -0.001 0.000 0.624 102 A CB -0.340 18.660 19.000 -0.001 0.000 0.822 102 A HN 0.660 nan 8.150 nan 0.000 0.444 103 E N -0.476 119.723 120.200 -0.001 0.000 2.072 103 E HA -0.164 4.186 4.350 0.000 0.000 0.191 103 E C 1.804 178.402 176.600 -0.002 0.000 0.985 103 E CA 1.159 57.557 56.400 -0.002 0.000 0.801 103 E CB -0.359 29.340 29.700 -0.002 0.000 0.750 103 E HN 0.434 nan 8.360 nan 0.000 0.452 104 E N 0.644 120.843 120.200 -0.001 0.000 2.058 104 E HA -0.172 4.179 4.350 0.000 0.000 0.194 104 E C 2.005 178.604 176.600 -0.001 0.000 0.997 104 E CA 0.788 57.187 56.400 -0.001 0.000 0.801 104 E CB -0.410 29.290 29.700 0.001 0.000 0.746 104 E HN 0.282 nan 8.360 nan 0.000 0.450 105 L N 1.614 122.837 121.223 -0.001 0.000 2.013 105 L HA -0.205 4.135 4.340 0.000 0.000 0.212 105 L C 2.420 179.287 176.870 -0.004 0.000 1.073 105 L CA 2.094 56.933 54.840 -0.001 0.000 0.753 105 L CB -0.436 41.623 42.059 -0.000 0.000 0.890 105 L HN 0.040 nan 8.230 nan 0.000 0.432 106 K N -1.324 119.073 120.400 -0.005 0.000 2.147 106 K HA -0.123 4.197 4.320 0.000 0.000 0.205 106 K C 1.808 178.402 176.600 -0.010 0.000 1.049 106 K CA 1.584 57.867 56.287 -0.008 0.000 0.936 106 K CB -0.014 32.482 32.500 -0.007 0.000 0.722 106 K HN 0.298 nan 8.250 nan 0.000 0.446 107 V N 1.395 121.304 119.914 -0.008 0.000 2.453 107 V HA -0.191 3.929 4.120 0.000 0.000 0.247 107 V C 2.144 178.232 176.094 -0.010 0.000 1.048 107 V CA 1.168 63.462 62.300 -0.009 0.000 1.049 107 V CB -0.229 31.591 31.823 -0.006 0.000 0.672 107 V HN 0.350 nan 8.190 nan 0.000 0.457 108 L N -0.049 121.169 121.223 -0.008 0.000 2.095 108 L HA 0.037 4.377 4.340 0.000 0.000 0.204 108 L C 2.126 178.987 176.870 -0.014 0.000 1.080 108 L CA 1.642 56.478 54.840 -0.006 0.000 0.759 108 L CB -0.478 41.581 42.059 -0.001 0.000 0.914 108 L HN 0.200 nan 8.230 nan 0.000 0.439 109 I N -0.101 120.459 120.570 -0.017 0.000 2.194 109 I HA -0.298 3.872 4.170 0.000 0.000 0.246 109 I C 2.481 178.574 176.117 -0.040 0.000 1.093 109 I CA 1.612 62.896 61.300 -0.027 0.000 1.355 109 I CB -0.328 37.659 38.000 -0.020 0.000 1.046 109 I HN 0.365 nan 8.210 nan 0.000 0.413 110 E N 1.565 121.746 120.200 -0.033 0.000 2.072 110 E HA -0.200 4.151 4.350 0.000 0.000 0.191 110 E C 2.035 178.607 176.600 -0.046 0.000 0.985 110 E CA 1.530 57.906 56.400 -0.040 0.000 0.801 110 E CB -0.049 29.634 29.700 -0.028 0.000 0.750 110 E HN 0.270 nan 8.360 nan 0.000 0.452 111 K N -0.223 120.157 120.400 -0.034 0.000 2.020 111 K HA -0.161 4.159 4.320 0.000 0.000 0.212 111 K C 2.137 178.707 176.600 -0.051 0.000 1.050 111 K CA 1.762 58.030 56.287 -0.031 0.000 0.929 111 K CB -0.412 32.080 32.500 -0.014 0.000 0.714 111 K HN 0.049 nan 8.250 nan 0.000 0.443 112 V N 2.308 122.187 119.914 -0.058 0.000 2.392 112 V HA -0.273 3.847 4.120 0.000 0.000 0.249 112 V C 1.901 177.871 176.094 -0.206 0.000 1.059 112 V CA 1.698 63.939 62.300 -0.098 0.000 1.051 112 V CB -0.608 31.178 31.823 -0.061 0.000 0.658 112 V HN 0.347 nan 8.190 nan 0.000 0.455 113 N N 0.273 118.880 118.700 -0.155 0.000 2.069 113 N HA -0.146 4.594 4.740 0.000 0.000 0.191 113 N C 1.809 177.214 175.510 -0.175 0.000 1.031 113 N CA 1.522 54.470 53.050 -0.170 0.000 0.852 113 N CB -0.552 37.872 38.487 -0.105 0.000 1.018 113 N HN 0.363 nan 8.380 nan 0.000 0.423 114 V N 1.820 121.660 119.914 -0.124 0.000 2.407 114 V HA -0.158 3.963 4.120 0.000 0.000 0.248 114 V C 2.393 178.415 176.094 -0.119 0.000 1.055 114 V CA 1.071 63.311 62.300 -0.099 0.000 1.049 114 V CB -0.461 31.326 31.823 -0.061 0.000 0.662 114 V HN 0.244 nan 8.190 nan 0.000 0.455 115 L N 0.568 121.707 121.223 -0.140 0.000 2.079 115 L HA -0.197 4.144 4.340 0.000 0.000 0.210 115 L C 2.448 179.172 176.870 -0.244 0.000 1.081 115 L CA 2.038 56.799 54.840 -0.132 0.000 0.752 115 L CB -0.655 41.364 42.059 -0.068 0.000 0.896 115 L HN 0.463 nan 8.230 nan 0.000 0.433 116 K N -0.261 119.858 120.400 -0.468 0.000 2.487 116 K HA 0.049 4.369 4.320 0.000 0.000 0.192 116 K C 0.495 176.934 176.600 -0.268 0.000 1.027 116 K CA -0.010 55.904 56.287 -0.623 0.000 1.054 116 K CB 0.183 32.005 32.500 -1.130 0.000 0.824 116 K HN 0.321 nan 8.250 nan 0.000 0.510 117 Q N 0.000 119.699 119.800 -0.169 0.000 2.315 117 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 117 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 117 Q CB 0.000 28.696 28.738 -0.069 0.000 1.108 117 Q HN 0.000 nan 8.270 nan 0.000 0.481