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 2jjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEELQVIQPD KSVSVAAGES AILHcTVTSL IPVGPIQWFR GAGPARELIY DATA SEQUENCE NQKEGHFPRV TTVSESTKRE NMDFSISISN ITPADAGTYY cVKFRKGSPD DATA SEQUENCE TEFKSGAGTE LSVRAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 E N 0.865 121.079 120.200 0.024 0.000 2.235 2 E HA 0.349 4.700 4.350 0.001 0.000 0.265 2 E C -0.523 176.099 176.600 0.036 0.000 0.940 2 E CA -0.692 55.724 56.400 0.025 0.000 0.819 2 E CB 1.242 30.956 29.700 0.023 0.000 1.206 2 E HN 0.406 nan 8.360 nan 0.000 0.409 3 E N 0.735 120.956 120.200 0.035 0.000 2.404 3 E HA 0.073 4.424 4.350 0.001 0.000 0.261 3 E C 0.061 176.700 176.600 0.064 0.000 1.074 3 E CA -0.233 56.199 56.400 0.053 0.000 0.917 3 E CB 0.804 30.519 29.700 0.026 0.000 0.965 3 E HN 0.266 nan 8.360 nan 0.000 0.433 4 L N 2.474 123.763 121.223 0.110 0.000 2.499 4 L HA -0.055 4.286 4.340 0.001 0.000 0.273 4 L C -0.480 176.434 176.870 0.073 0.000 1.195 4 L CA 0.522 55.430 54.840 0.114 0.000 0.882 4 L CB 0.175 42.353 42.059 0.198 0.000 1.133 4 L HN 0.481 nan 8.230 nan 0.000 0.483 5 Q N 3.815 123.647 119.800 0.053 0.000 2.342 5 Q HA 0.502 4.843 4.340 0.001 0.000 0.267 5 Q C -1.227 174.794 176.000 0.035 0.000 1.038 5 Q CA -0.872 54.949 55.803 0.030 0.000 0.832 5 Q CB 2.850 31.603 28.738 0.026 0.000 1.323 5 Q HN 0.496 nan 8.270 nan 0.000 0.448 6 V N 4.147 124.070 119.914 0.015 0.000 2.328 6 V HA 0.406 4.526 4.120 0.001 0.000 0.278 6 V C -0.431 175.673 176.094 0.017 0.000 1.021 6 V CA -0.434 61.870 62.300 0.007 0.000 0.838 6 V CB 0.841 32.644 31.823 -0.033 0.000 0.999 6 V HN 0.643 nan 8.190 nan 0.000 0.447 7 I N 5.005 125.600 120.570 0.043 0.000 2.354 7 I HA 0.400 4.571 4.170 0.001 0.000 0.286 7 I C -0.014 176.148 176.117 0.076 0.000 1.007 7 I CA -0.279 61.053 61.300 0.052 0.000 1.167 7 I CB 1.410 39.443 38.000 0.056 0.000 1.320 7 I HN 0.563 nan 8.210 nan 0.000 0.458 8 Q N 8.009 127.851 119.800 0.070 0.000 2.431 8 Q HA 0.266 4.607 4.340 0.001 0.000 0.249 8 Q C -1.602 174.456 176.000 0.096 0.000 1.025 8 Q CA -1.678 54.191 55.803 0.110 0.000 0.835 8 Q CB 1.762 30.557 28.738 0.094 0.000 1.207 8 Q HN 0.449 nan 8.270 nan 0.000 0.490 9 P HA -0.067 nan 4.420 nan 0.000 0.229 9 P C -0.482 176.856 177.300 0.064 0.000 1.160 9 P CA 0.742 63.880 63.100 0.063 0.000 0.777 9 P CB 0.530 32.251 31.700 0.034 0.000 0.814 10 D N 0.597 121.054 120.400 0.094 0.000 2.349 10 D HA 0.095 4.735 4.640 0.001 0.000 0.232 10 D C 1.103 177.440 176.300 0.062 0.000 1.071 10 D CA -0.460 53.587 54.000 0.080 0.000 0.832 10 D CB 1.770 42.635 40.800 0.108 0.000 1.086 10 D HN -0.172 nan 8.370 nan 0.000 0.504 11 K N 0.478 120.904 120.400 0.043 0.000 2.097 11 K HA -0.009 4.311 4.320 0.001 0.000 0.205 11 K C 0.858 177.476 176.600 0.029 0.000 1.050 11 K CA 0.692 56.998 56.287 0.031 0.000 0.938 11 K CB -0.169 32.346 32.500 0.026 0.000 0.718 11 K HN 0.480 nan 8.250 nan 0.000 0.442 12 S N -1.004 114.714 115.700 0.030 0.000 2.579 12 S HA 0.658 5.129 4.470 0.001 0.000 0.272 12 S C -0.734 173.877 174.600 0.019 0.000 1.141 12 S CA -1.046 57.169 58.200 0.025 0.000 0.843 12 S CB 2.407 65.621 63.200 0.022 0.000 1.122 12 S HN -0.182 nan 8.310 nan 0.000 0.468 13 V N 1.207 121.124 119.914 0.005 0.000 2.760 13 V HA 0.777 4.897 4.120 0.001 0.000 0.309 13 V C -0.531 175.552 176.094 -0.020 0.000 1.077 13 V CA -0.535 61.756 62.300 -0.015 0.000 0.910 13 V CB 2.062 33.853 31.823 -0.053 0.000 1.008 13 V HN 1.025 nan 8.190 nan 0.000 0.424 14 S N 3.412 119.100 115.700 -0.019 0.000 2.473 14 S HA 0.843 5.314 4.470 0.001 0.000 0.307 14 S C -1.071 173.512 174.600 -0.029 0.000 1.094 14 S CA -0.404 57.785 58.200 -0.017 0.000 1.070 14 S CB 1.382 64.578 63.200 -0.007 0.000 1.019 14 S HN 0.532 nan 8.310 nan 0.000 0.480 15 V N 3.711 123.606 119.914 -0.032 0.000 2.709 15 V HA 0.735 4.856 4.120 0.001 0.000 0.308 15 V C 0.341 176.419 176.094 -0.027 0.000 1.062 15 V CA -1.005 61.271 62.300 -0.040 0.000 0.901 15 V CB 1.521 33.306 31.823 -0.064 0.000 1.003 15 V HN 1.080 nan 8.190 nan 0.000 0.425 16 A N 3.254 126.059 122.820 -0.025 0.000 2.440 16 A HA 0.715 5.036 4.320 0.001 0.000 0.251 16 A C 0.783 178.356 177.584 -0.018 0.000 1.089 16 A CA 0.306 52.333 52.037 -0.017 0.000 0.779 16 A CB 0.308 19.298 19.000 -0.016 0.000 1.022 16 A HN 1.609 nan 8.150 nan 0.000 0.492 17 A N 1.592 124.405 122.820 -0.011 0.000 2.567 17 A HA 0.463 4.784 4.320 0.001 0.000 0.240 17 A C 1.655 179.232 177.584 -0.012 0.000 1.053 17 A CA 0.934 52.965 52.037 -0.009 0.000 0.755 17 A CB -0.707 18.291 19.000 -0.002 0.000 0.978 17 A HN 2.746 nan 8.150 nan 0.000 0.507 18 G N 1.404 110.195 108.800 -0.014 0.000 2.258 18 G HA2 -0.185 3.776 3.960 0.001 0.000 0.233 18 G HA3 -0.185 3.776 3.960 0.001 0.000 0.233 18 G C 0.222 175.108 174.900 -0.023 0.000 1.006 18 G CA 0.369 45.460 45.100 -0.015 0.000 0.620 18 G HN 0.792 nan 8.290 nan 0.000 0.511 19 E N 0.785 120.967 120.200 -0.030 0.000 2.385 19 E HA 0.597 4.948 4.350 0.001 0.000 0.254 19 E C 0.121 176.688 176.600 -0.055 0.000 1.228 19 E CA -0.088 56.288 56.400 -0.039 0.000 0.956 19 E CB 0.748 30.424 29.700 -0.040 0.000 1.116 19 E HN 0.211 nan 8.360 nan 0.000 0.507 20 S N -0.107 115.553 115.700 -0.068 0.000 2.541 20 S HA 0.554 5.024 4.470 0.001 0.000 0.283 20 S C -0.317 174.209 174.600 -0.123 0.000 1.196 20 S CA -0.705 57.438 58.200 -0.095 0.000 1.062 20 S CB 1.377 64.521 63.200 -0.094 0.000 1.009 20 S HN 0.533 nan 8.310 nan 0.000 0.502 21 A N 3.184 125.902 122.820 -0.169 0.000 2.305 21 A HA 0.706 5.027 4.320 0.001 0.000 0.322 21 A C -0.533 176.879 177.584 -0.286 0.000 1.187 21 A CA -0.613 51.293 52.037 -0.218 0.000 0.825 21 A CB 0.280 19.124 19.000 -0.262 0.000 1.164 21 A HN 0.696 nan 8.150 nan 0.000 0.498 22 I N 3.285 123.678 120.570 -0.294 0.000 2.355 22 I HA 0.292 4.463 4.170 0.001 0.000 0.288 22 I C -0.659 175.164 176.117 -0.490 0.000 0.999 22 I CA -0.154 60.907 61.300 -0.399 0.000 1.163 22 I CB 0.955 38.733 38.000 -0.370 0.000 1.316 22 I HN 0.505 nan 8.210 nan 0.000 0.454 23 L N 6.179 127.060 121.223 -0.570 0.000 2.298 23 L HA 0.412 4.753 4.340 0.001 0.000 0.284 23 L C 0.003 176.693 176.870 -0.301 0.000 1.013 23 L CA -0.657 53.901 54.840 -0.470 0.000 0.824 23 L CB 1.082 42.722 42.059 -0.699 0.000 1.221 23 L HN 0.427 nan 8.230 nan 0.000 0.418 24 H N 1.887 121.017 119.070 0.100 0.000 2.525 24 H HA 0.386 4.943 4.556 0.001 0.000 0.339 24 H C -0.602 174.929 175.328 0.339 0.000 1.109 24 H CA -0.319 55.834 56.048 0.175 0.000 1.352 24 H CB 2.109 31.926 29.762 0.093 0.000 1.461 24 H HN 0.606 nan 8.280 nan 0.000 0.533 25 c N 3.335 122.222 118.600 0.477 0.000 2.931 25 c HA 0.488 5.058 4.570 0.001 0.000 0.370 25 c C -0.377 173.902 174.090 0.316 0.000 1.071 25 c CA -0.320 56.223 56.329 0.358 0.000 1.266 25 c CB 0.505 43.220 42.510 0.341 0.000 1.691 25 c HN 1.033 nan 8.230 nan 0.000 0.511 26 T N 2.277 116.968 114.554 0.228 0.000 2.906 26 T HA 0.808 5.159 4.350 0.001 0.000 0.295 26 T C -0.389 174.432 174.700 0.202 0.000 1.075 26 T CA -0.399 61.842 62.100 0.235 0.000 1.005 26 T CB 1.287 70.241 68.868 0.144 0.000 1.136 26 T HN 1.826 nan 8.240 nan 0.000 0.498 27 V N -0.681 119.377 119.914 0.241 0.000 2.815 27 V HA 0.778 4.898 4.120 0.001 0.000 0.314 27 V C 0.948 177.119 176.094 0.129 0.000 1.064 27 V CA -0.187 62.206 62.300 0.155 0.000 0.952 27 V CB 1.339 33.240 31.823 0.129 0.000 1.020 27 V HN 1.194 nan 8.190 nan 0.000 0.439 28 T N -1.213 113.396 114.554 0.091 0.000 3.044 28 T HA 0.305 4.656 4.350 0.001 0.000 0.250 28 T C 0.712 175.455 174.700 0.071 0.000 1.081 28 T CA 0.651 62.795 62.100 0.073 0.000 1.040 28 T CB 0.013 68.915 68.868 0.056 0.000 0.962 28 T HN 1.091 nan 8.240 nan 0.000 0.506 29 S N -0.636 115.111 115.700 0.077 0.000 2.556 29 S HA 0.619 5.090 4.470 0.001 0.000 0.271 29 S C -0.145 174.496 174.600 0.068 0.000 1.135 29 S CA -0.863 57.376 58.200 0.065 0.000 0.858 29 S CB 1.340 64.572 63.200 0.054 0.000 1.114 29 S HN 0.264 nan 8.310 nan 0.000 0.468 30 L N 3.120 124.379 121.223 0.060 0.000 2.616 30 L HA 0.454 4.794 4.340 0.001 0.000 0.229 30 L C 0.308 177.184 176.870 0.010 0.000 1.110 30 L CA 0.129 55.004 54.840 0.058 0.000 0.884 30 L CB -0.104 42.003 42.059 0.080 0.000 1.115 30 L HN 0.607 nan 8.230 nan 0.000 0.481 31 I N -3.427 117.137 120.570 -0.009 0.000 2.693 31 I HA 0.570 4.741 4.170 0.001 0.000 0.303 31 I C -2.458 173.600 176.117 -0.099 0.000 1.025 31 I CA -2.488 58.779 61.300 -0.055 0.000 1.086 31 I CB 1.365 39.343 38.000 -0.038 0.000 1.268 31 I HN -0.251 nan 8.210 nan 0.000 0.440 32 P HA 0.071 nan 4.420 nan 0.000 0.272 32 P C -0.253 176.928 177.300 -0.199 0.000 1.230 32 P CA -0.195 62.754 63.100 -0.252 0.000 0.788 32 P CB 0.922 32.346 31.700 -0.460 0.000 0.949 33 V N 1.304 121.140 119.914 -0.130 0.000 2.540 33 V HA 0.435 4.556 4.120 0.001 0.000 0.297 33 V C 1.158 177.204 176.094 -0.081 0.000 1.024 33 V CA 1.514 63.768 62.300 -0.078 0.000 1.105 33 V CB -0.459 31.336 31.823 -0.046 0.000 0.938 33 V HN 1.096 nan 8.190 nan 0.000 0.482 34 G N 6.220 114.993 108.800 -0.045 0.000 2.358 34 G HA2 0.367 4.327 3.960 0.001 0.000 0.303 34 G HA3 0.367 4.327 3.960 0.001 0.000 0.303 34 G C -3.439 171.465 174.900 0.006 0.000 1.537 34 G CA -0.750 44.345 45.100 -0.009 0.000 0.928 34 G HN 0.555 nan 8.290 nan 0.000 0.656 35 P HA 0.579 nan 4.420 nan 0.000 0.278 35 P C -0.313 176.995 177.300 0.014 0.000 1.258 35 P CA -0.590 62.514 63.100 0.007 0.000 0.811 35 P CB 1.314 33.003 31.700 -0.019 0.000 1.063 36 I N 1.518 122.020 120.570 -0.113 0.000 2.385 36 I HA 0.293 4.464 4.170 0.001 0.000 0.294 36 I C 0.663 176.769 176.117 -0.019 0.000 0.988 36 I CA -0.225 60.983 61.300 -0.152 0.000 1.265 36 I CB 0.961 38.602 38.000 -0.598 0.000 1.388 36 I HN 0.383 nan 8.210 nan 0.000 0.480 37 Q N 4.403 124.217 119.800 0.023 0.000 2.423 37 Q HA 0.400 4.741 4.340 0.001 0.000 0.278 37 Q C -1.747 174.162 176.000 -0.151 0.000 1.097 37 Q CA -0.736 55.016 55.803 -0.086 0.000 0.809 37 Q CB 2.830 31.402 28.738 -0.277 0.000 1.391 37 Q HN 0.440 nan 8.270 nan 0.000 0.428 38 W N 1.319 122.474 121.300 -0.243 0.000 2.520 38 W HA 0.569 5.230 4.660 0.001 0.000 0.323 38 W C -0.824 175.433 176.519 -0.437 0.000 1.062 38 W CA -0.151 57.111 57.345 -0.139 0.000 1.215 38 W CB 0.916 30.391 29.460 0.025 0.000 1.340 38 W HN 0.452 nan 8.180 nan 0.000 0.516 39 F N 1.406 121.609 119.950 0.422 0.000 2.577 39 F HA 0.508 5.035 4.527 0.001 0.000 0.318 39 F C 0.135 176.065 175.800 0.217 0.000 1.065 39 F CA -1.528 56.637 58.000 0.275 0.000 0.929 39 F CB 1.756 40.874 39.000 0.196 0.000 1.237 39 F HN 0.081 nan 8.300 nan 0.000 0.468 40 R N 1.391 122.006 120.500 0.192 0.000 2.229 40 R HA 0.617 4.958 4.340 0.001 0.000 0.328 40 R C 0.090 176.415 176.300 0.040 0.000 1.009 40 R CA 0.222 56.210 56.100 -0.187 0.000 0.864 40 R CB 0.662 30.661 30.300 -0.501 0.000 1.085 40 R HN 0.983 nan 8.270 nan 0.000 0.453 41 G N 1.833 110.703 108.800 0.118 0.000 2.795 41 G HA2 0.076 4.036 3.960 0.001 0.000 0.664 41 G HA3 0.076 4.036 3.960 0.001 0.000 0.664 41 G C -1.115 173.848 174.900 0.106 0.000 1.381 41 G CA -0.414 44.779 45.100 0.154 0.000 0.853 41 G HN 0.919 nan 8.290 nan 0.000 0.545 42 A N -0.929 121.854 122.820 -0.062 0.000 2.486 42 A HA 1.287 5.608 4.320 0.001 0.000 0.289 42 A C 1.219 178.695 177.584 -0.180 0.000 1.176 42 A CA 1.116 52.995 52.037 -0.264 0.000 0.757 42 A CB 1.121 19.826 19.000 -0.491 0.000 1.337 42 A HN 3.196 nan 8.150 nan 0.000 0.423 43 G N -0.780 107.891 108.800 -0.215 0.000 2.760 43 G HA2 -0.046 3.915 3.960 0.001 0.000 0.246 43 G HA3 -0.046 3.915 3.960 0.001 0.000 0.246 43 G C -1.597 173.224 174.900 -0.132 0.000 1.359 43 G CA -0.021 44.988 45.100 -0.151 0.000 0.861 43 G HN 0.805 nan 8.290 nan 0.000 0.541 44 P HA 0.113 nan 4.420 nan 0.000 0.222 44 P C 1.280 178.552 177.300 -0.046 0.000 1.147 44 P CA 2.189 65.248 63.100 -0.068 0.000 0.790 44 P CB 0.021 31.692 31.700 -0.047 0.000 0.780 45 A N 0.076 122.874 122.820 -0.038 0.000 2.423 45 A HA 0.128 4.449 4.320 0.001 0.000 0.246 45 A C 1.053 178.640 177.584 0.005 0.000 1.278 45 A CA -0.546 51.485 52.037 -0.010 0.000 0.903 45 A CB -0.760 18.238 19.000 -0.003 0.000 0.997 45 A HN 0.226 nan 8.150 nan 0.000 0.510 46 R N 0.427 120.914 120.500 -0.020 0.000 2.694 46 R HA 0.277 4.618 4.340 0.001 0.000 0.268 46 R C -0.238 176.145 176.300 0.138 0.000 1.061 46 R CA -0.210 55.904 56.100 0.025 0.000 1.133 46 R CB 0.457 30.712 30.300 -0.076 0.000 1.020 46 R HN 0.309 nan 8.270 nan 0.000 0.475 47 E N 2.866 123.190 120.200 0.207 0.000 2.134 47 E HA 0.123 4.473 4.350 0.001 0.000 0.278 47 E C -0.979 175.833 176.600 0.353 0.000 0.959 47 E CA -1.029 55.511 56.400 0.232 0.000 0.783 47 E CB 1.042 30.826 29.700 0.140 0.000 1.095 47 E HN 0.498 nan 8.360 nan 0.000 0.399 48 L N 6.486 127.910 121.223 0.335 0.000 2.477 48 L HA 0.031 4.372 4.340 0.001 0.000 0.272 48 L C 0.220 177.137 176.870 0.078 0.000 1.157 48 L CA 0.449 55.361 54.840 0.119 0.000 0.889 48 L CB 0.503 42.639 42.059 0.129 0.000 1.158 48 L HN 0.765 nan 8.230 nan 0.000 0.473 49 I N 5.340 125.864 120.570 -0.077 0.000 3.339 49 I HA 0.153 4.324 4.170 0.001 0.000 0.285 49 I C -0.302 175.567 176.117 -0.413 0.000 1.201 49 I CA 0.417 61.702 61.300 -0.025 0.000 1.434 49 I CB -0.510 37.597 38.000 0.179 0.000 1.152 49 I HN 0.655 nan 8.210 nan 0.000 0.443 50 Y N 1.921 121.740 120.300 -0.802 0.000 2.474 50 Y HA 0.388 4.939 4.550 0.001 0.000 0.326 50 Y C -1.211 174.286 175.900 -0.672 0.000 1.160 50 Y CA -1.448 56.002 58.100 -1.083 0.000 1.056 50 Y CB 0.972 39.178 38.460 -0.423 0.000 1.330 50 Y HN 0.261 nan 8.280 nan 0.000 0.447 51 N N 1.676 119.522 118.700 -1.423 0.000 2.972 51 N HA 0.266 5.007 4.740 0.001 0.000 0.262 51 N C -0.685 174.258 175.510 -0.944 0.000 1.478 51 N CA -0.836 51.709 53.050 -0.842 0.000 0.841 51 N CB 1.119 39.419 38.487 -0.312 0.000 1.512 51 N HN 0.637 nan 8.380 nan 0.000 0.548 52 Q N -0.738 118.874 119.800 -0.314 0.000 2.482 52 Q HA 0.117 4.457 4.340 0.001 0.000 0.209 52 Q C -0.447 175.565 176.000 0.020 0.000 0.961 52 Q CA 0.549 56.313 55.803 -0.065 0.000 0.945 52 Q CB -0.006 28.800 28.738 0.113 0.000 1.012 52 Q HN 0.379 nan 8.270 nan 0.000 0.515 53 K N 1.998 122.430 120.400 0.053 0.000 2.379 53 K HA 0.034 4.354 4.320 0.001 0.000 0.284 53 K C -0.078 176.590 176.600 0.112 0.000 1.044 53 K CA -0.076 56.292 56.287 0.134 0.000 0.974 53 K CB 0.560 33.196 32.500 0.226 0.000 0.962 53 K HN 0.088 nan 8.250 nan 0.000 0.474 54 E N 1.399 121.604 120.200 0.009 0.000 2.465 54 E HA -0.052 4.299 4.350 0.001 0.000 0.260 54 E C 0.534 176.963 176.600 -0.285 0.000 0.980 54 E CA 0.664 57.022 56.400 -0.069 0.000 0.927 54 E CB 0.227 29.893 29.700 -0.055 0.000 0.934 54 E HN 0.812 nan 8.360 nan 0.000 0.459 55 G N 4.266 112.929 108.800 -0.229 0.000 2.137 55 G HA2 -0.250 3.711 3.960 0.001 0.000 0.237 55 G HA3 -0.250 3.711 3.960 0.001 0.000 0.237 55 G C 0.412 175.029 174.900 -0.472 0.000 1.002 55 G CA 0.355 45.265 45.100 -0.316 0.000 0.702 55 G HN 0.755 nan 8.290 nan 0.000 0.515 56 H N -1.518 117.362 119.070 -0.316 0.000 2.855 56 H HA 0.320 4.877 4.556 0.000 0.000 0.259 56 H C 0.190 174.927 175.328 -0.986 0.000 0.972 56 H CA 0.278 55.869 56.048 -0.763 0.000 1.213 56 H CB 0.531 29.589 29.762 -1.172 0.000 1.451 56 H HN 0.412 nan 8.280 nan 0.000 0.484 57 F N 1.940 121.960 119.950 0.117 0.000 2.660 57 F HA 0.304 4.832 4.527 0.002 0.000 0.352 57 F C -1.781 174.072 175.800 0.088 0.000 1.257 57 F CA -2.169 55.899 58.000 0.113 0.000 1.200 57 F CB 1.353 40.450 39.000 0.162 0.000 1.473 57 F HN -0.116 nan 8.300 nan 0.000 0.561 58 P HA -0.116 nan 4.420 nan 0.000 0.222 58 P C 1.050 178.405 177.300 0.091 0.000 1.147 58 P CA 1.216 64.368 63.100 0.086 0.000 0.790 58 P CB 0.288 32.013 31.700 0.041 0.000 0.780 59 R N -0.791 119.778 120.500 0.114 0.000 2.280 59 R HA 0.203 4.544 4.340 0.001 0.000 0.195 59 R C 0.175 176.500 176.300 0.042 0.000 0.935 59 R CA 0.190 56.329 56.100 0.065 0.000 1.033 59 R CB 0.381 30.716 30.300 0.059 0.000 0.964 59 R HN 0.067 nan 8.270 nan 0.000 0.489 60 V N 0.160 120.137 119.914 0.105 0.000 2.588 60 V HA 0.390 4.511 4.120 0.001 0.000 0.304 60 V C -0.224 175.897 176.094 0.045 0.000 1.042 60 V CA -0.674 61.641 62.300 0.025 0.000 0.877 60 V CB 2.007 33.853 31.823 0.038 0.000 0.996 60 V HN -0.030 nan 8.190 nan 0.000 0.425 61 T N 1.953 116.411 114.554 -0.159 0.000 2.816 61 T HA 0.558 4.908 4.350 0.001 0.000 0.299 61 T C -0.269 174.198 174.700 -0.389 0.000 1.230 61 T CA -0.133 61.860 62.100 -0.178 0.000 1.007 61 T CB 1.948 70.801 68.868 -0.024 0.000 1.289 61 T HN 0.920 nan 8.240 nan 0.000 0.508 62 T N 0.992 115.354 114.554 -0.320 0.000 2.907 62 T HA 0.343 4.693 4.350 0.001 0.000 0.298 62 T C 1.578 176.180 174.700 -0.164 0.000 1.017 62 T CA -0.610 61.333 62.100 -0.261 0.000 1.118 62 T CB 0.937 69.728 68.868 -0.129 0.000 0.948 62 T HN 0.323 nan 8.240 nan 0.000 0.531 63 V N 2.022 121.844 119.914 -0.153 0.000 2.358 63 V HA -0.044 4.077 4.120 0.001 0.000 0.246 63 V C 1.867 177.918 176.094 -0.072 0.000 1.047 63 V CA 1.810 64.049 62.300 -0.102 0.000 1.035 63 V CB -0.864 30.912 31.823 -0.078 0.000 0.658 63 V HN 1.122 nan 8.190 nan 0.000 0.452 64 S N -0.288 115.363 115.700 -0.081 0.000 2.707 64 S HA 0.275 4.746 4.470 0.001 0.000 0.276 64 S C 0.044 174.599 174.600 -0.075 0.000 1.179 64 S CA -0.574 57.580 58.200 -0.078 0.000 0.992 64 S CB 1.227 64.363 63.200 -0.107 0.000 1.030 64 S HN 0.436 nan 8.310 nan 0.000 0.554 65 E N 0.826 120.989 120.200 -0.062 0.000 1.802 65 E HA 0.150 4.500 4.350 0.001 0.000 0.265 65 E C 0.518 177.085 176.600 -0.054 0.000 1.168 65 E CA -0.291 56.084 56.400 -0.042 0.000 1.033 65 E CB -0.267 29.416 29.700 -0.027 0.000 1.095 65 E HN 0.724 nan 8.360 nan 0.000 0.436 66 S N 1.138 116.805 115.700 -0.055 0.000 2.603 66 S HA -0.091 4.379 4.470 0.001 0.000 0.220 66 S C 1.507 176.119 174.600 0.021 0.000 0.967 66 S CA 0.502 58.664 58.200 -0.064 0.000 0.920 66 S CB -0.016 63.148 63.200 -0.060 0.000 0.773 66 S HN 0.498 nan 8.310 nan 0.000 0.529 67 T N -0.963 113.605 114.554 0.025 0.000 3.113 67 T HA 0.192 4.543 4.350 0.001 0.000 0.256 67 T C 0.532 175.249 174.700 0.029 0.000 1.131 67 T CA -0.083 62.041 62.100 0.039 0.000 1.074 67 T CB -0.174 68.714 68.868 0.033 0.000 0.944 67 T HN 0.095 nan 8.240 nan 0.000 0.516 68 K N 1.903 122.311 120.400 0.013 0.000 2.205 68 K HA 0.313 4.634 4.320 0.001 0.000 0.279 68 K C 1.169 177.785 176.600 0.027 0.000 1.027 68 K CA -0.512 55.783 56.287 0.014 0.000 0.932 68 K CB 1.727 34.227 32.500 -0.000 0.000 1.032 68 K HN 0.145 nan 8.250 nan 0.000 0.466 69 R N 2.566 123.086 120.500 0.034 0.000 2.117 69 R HA -0.174 4.167 4.340 0.001 0.000 0.243 69 R C 1.314 177.644 176.300 0.050 0.000 1.143 69 R CA 1.934 58.062 56.100 0.047 0.000 0.968 69 R CB 0.239 30.561 30.300 0.037 0.000 0.863 69 R HN 0.666 nan 8.270 nan 0.000 0.444 70 E N 0.429 120.648 120.200 0.033 0.000 2.481 70 E HA -0.122 4.229 4.350 0.001 0.000 0.195 70 E C -0.194 176.422 176.600 0.026 0.000 1.047 70 E CA 0.024 56.443 56.400 0.032 0.000 0.867 70 E CB -0.587 29.125 29.700 0.020 0.000 0.858 70 E HN 0.218 nan 8.360 nan 0.000 0.513 71 N N 1.136 119.838 118.700 0.002 0.000 2.411 71 N HA -0.094 4.647 4.740 0.001 0.000 0.261 71 N C 0.371 175.856 175.510 -0.041 0.000 1.248 71 N CA 0.471 53.481 53.050 -0.065 0.000 0.885 71 N CB 0.446 38.842 38.487 -0.153 0.000 1.062 71 N HN 0.075 nan 8.380 nan 0.000 0.471 72 M N 0.486 120.061 119.600 -0.042 0.000 2.306 72 M HA 0.124 4.604 4.480 0.001 0.000 0.292 72 M C -0.392 175.929 176.300 0.035 0.000 1.018 72 M CA -0.315 55.047 55.300 0.102 0.000 1.007 72 M CB 0.288 32.964 32.600 0.126 0.000 1.510 72 M HN 0.436 nan 8.290 nan 0.000 0.537 73 D N 0.115 120.368 120.400 -0.245 0.000 2.329 73 D HA 0.222 4.863 4.640 0.001 0.000 0.232 73 D C -0.573 175.447 176.300 -0.467 0.000 1.088 73 D CA -0.196 53.701 54.000 -0.172 0.000 0.835 73 D CB 0.650 41.395 40.800 -0.092 0.000 1.078 73 D HN 0.061 nan 8.370 nan 0.000 0.495 74 F N 1.256 121.302 119.950 0.160 0.000 2.708 74 F HA 0.229 4.757 4.527 0.001 0.000 0.300 74 F C 1.009 177.002 175.800 0.321 0.000 1.118 74 F CA -0.482 57.653 58.000 0.225 0.000 1.307 74 F CB 0.263 39.398 39.000 0.224 0.000 0.986 74 F HN 0.101 nan 8.300 nan 0.000 0.522 75 S N 2.294 118.154 115.700 0.266 0.000 2.560 75 S HA 0.397 4.867 4.470 0.001 0.000 0.284 75 S C 0.049 174.575 174.600 -0.123 0.000 1.327 75 S CA -0.245 58.044 58.200 0.148 0.000 1.055 75 S CB 0.338 63.624 63.200 0.143 0.000 0.868 75 S HN 0.341 nan 8.310 nan 0.000 0.506 76 I N -0.678 119.650 120.570 -0.403 0.000 2.892 76 I HA 0.769 4.939 4.170 0.001 0.000 0.306 76 I C -0.292 175.516 176.117 -0.516 0.000 1.078 76 I CA -0.996 59.955 61.300 -0.581 0.000 1.032 76 I CB 2.366 39.797 38.000 -0.950 0.000 1.229 76 I HN 0.534 nan 8.210 nan 0.000 0.435 77 S N 4.699 120.152 115.700 -0.411 0.000 2.472 77 S HA 0.760 5.231 4.470 0.001 0.000 0.303 77 S C -0.706 173.720 174.600 -0.291 0.000 1.099 77 S CA -0.663 57.345 58.200 -0.319 0.000 1.077 77 S CB 1.277 64.347 63.200 -0.218 0.000 1.031 77 S HN 0.595 nan 8.310 nan 0.000 0.487 78 I N 3.214 123.622 120.570 -0.270 0.000 2.389 78 I HA 0.329 4.500 4.170 0.001 0.000 0.288 78 I C 0.400 176.437 176.117 -0.132 0.000 0.999 78 I CA -0.627 60.555 61.300 -0.196 0.000 1.129 78 I CB 2.079 39.939 38.000 -0.232 0.000 1.288 78 I HN 0.852 nan 8.210 nan 0.000 0.444 79 S N 3.470 119.121 115.700 -0.081 0.000 2.617 79 S HA 0.351 4.822 4.470 0.001 0.000 0.269 79 S C 0.246 174.823 174.600 -0.039 0.000 1.292 79 S CA -0.524 57.642 58.200 -0.057 0.000 1.010 79 S CB 0.683 63.862 63.200 -0.036 0.000 0.944 79 S HN 0.812 nan 8.310 nan 0.000 0.536 80 N N -0.043 118.637 118.700 -0.034 0.000 2.727 80 N HA -0.113 4.628 4.740 0.001 0.000 0.251 80 N C -0.677 174.823 175.510 -0.016 0.000 1.040 80 N CA 0.296 53.334 53.050 -0.020 0.000 0.712 80 N CB -1.223 37.260 38.487 -0.008 0.000 0.912 80 N HN 0.556 nan 8.380 nan 0.000 0.545 81 I N 0.994 121.547 120.570 -0.028 0.000 2.683 81 I HA 0.011 4.182 4.170 0.001 0.000 0.286 81 I C 1.546 177.660 176.117 -0.005 0.000 1.175 81 I CA 0.878 62.164 61.300 -0.022 0.000 1.429 81 I CB -0.109 37.865 38.000 -0.044 0.000 1.371 81 I HN 0.349 nan 8.210 nan 0.000 0.569 82 T N 3.964 118.525 114.554 0.011 0.000 2.926 82 T HA 0.472 4.823 4.350 0.001 0.000 0.289 82 T C -2.093 172.622 174.700 0.026 0.000 1.054 82 T CA -1.830 60.280 62.100 0.016 0.000 1.015 82 T CB 2.070 70.950 68.868 0.020 0.000 1.167 82 T HN 0.216 nan 8.240 nan 0.000 0.526 83 P HA -0.036 nan 4.420 nan 0.000 0.218 83 P C 1.518 178.844 177.300 0.043 0.000 1.146 83 P CA 1.470 64.588 63.100 0.031 0.000 0.813 83 P CB -0.295 31.420 31.700 0.024 0.000 0.778 84 A N -0.357 122.488 122.820 0.043 0.000 2.125 84 A HA -0.185 4.135 4.320 0.001 0.000 0.219 84 A C 1.739 179.368 177.584 0.075 0.000 1.156 84 A CA 1.602 53.670 52.037 0.052 0.000 0.671 84 A CB -1.012 18.016 19.000 0.046 0.000 0.794 84 A HN 0.138 nan 8.150 nan 0.000 0.459 85 D N 0.100 120.554 120.400 0.090 0.000 2.340 85 D HA 0.236 4.877 4.640 0.001 0.000 0.220 85 D C 0.902 177.328 176.300 0.211 0.000 1.039 85 D CA 0.702 54.794 54.000 0.153 0.000 0.866 85 D CB -0.123 40.749 40.800 0.120 0.000 0.913 85 D HN 0.440 nan 8.370 nan 0.000 0.523 86 A N 0.647 123.549 122.820 0.136 0.000 2.498 86 A HA 0.501 4.822 4.320 0.001 0.000 0.239 86 A C 0.957 178.628 177.584 0.145 0.000 1.068 86 A CA 0.818 52.939 52.037 0.139 0.000 0.766 86 A CB 0.380 19.428 19.000 0.080 0.000 1.003 86 A HN 0.273 nan 8.150 nan 0.000 0.497 87 G N -0.043 108.860 108.800 0.171 0.000 2.359 87 G HA2 0.443 4.404 3.960 0.001 0.000 0.293 87 G HA3 0.443 4.404 3.960 0.001 0.000 0.293 87 G C -0.762 174.202 174.900 0.106 0.000 1.300 87 G CA -0.221 44.923 45.100 0.073 0.000 0.888 87 G HN 0.965 nan 8.290 nan 0.000 0.541 88 T N 0.880 115.434 114.554 0.001 0.000 2.767 88 T HA 0.594 4.945 4.350 0.001 0.000 0.288 88 T C -1.051 173.577 174.700 -0.120 0.000 0.963 88 T CA 0.176 62.268 62.100 -0.014 0.000 1.019 88 T CB 0.779 69.628 68.868 -0.033 0.000 0.923 88 T HN 0.364 nan 8.240 nan 0.000 0.468 89 Y N 1.909 122.159 120.300 -0.084 0.000 2.341 89 Y HA 0.490 5.040 4.550 0.001 0.000 0.337 89 Y C -0.470 175.434 175.900 0.007 0.000 1.014 89 Y CA -0.984 57.195 58.100 0.133 0.000 1.111 89 Y CB 1.192 39.795 38.460 0.239 0.000 1.194 89 Y HN 0.591 nan 8.280 nan 0.000 0.462 90 Y N 1.640 122.186 120.300 0.409 0.000 2.364 90 Y HA 0.410 4.960 4.550 0.001 0.000 0.340 90 Y C -0.264 175.524 175.900 -0.188 0.000 0.975 90 Y CA -1.040 57.140 58.100 0.134 0.000 1.089 90 Y CB 1.531 40.063 38.460 0.119 0.000 1.192 90 Y HN 0.572 nan 8.280 nan 0.000 0.454 91 c N 5.087 123.350 118.600 -0.562 0.000 2.303 91 c HA 0.791 5.361 4.570 0.001 0.000 0.341 91 c C -0.552 173.351 174.090 -0.312 0.000 1.244 91 c CA -0.402 55.334 56.329 -0.987 0.000 1.765 91 c CB -1.504 40.288 42.510 -1.196 0.000 2.379 91 c HN 0.615 nan 8.230 nan 0.000 0.530 92 V N 6.676 126.507 119.914 -0.138 0.000 2.531 92 V HA 0.413 4.534 4.120 0.001 0.000 0.301 92 V C -0.255 175.871 176.094 0.053 0.000 1.034 92 V CA -0.671 61.642 62.300 0.021 0.000 0.865 92 V CB 1.746 33.709 31.823 0.233 0.000 0.995 92 V HN 0.815 nan 8.190 nan 0.000 0.424 93 K N 4.066 124.442 120.400 -0.041 0.000 2.234 93 K HA 0.581 4.901 4.320 0.001 0.000 0.282 93 K C -1.326 175.259 176.600 -0.025 0.000 1.039 93 K CA 0.142 56.444 56.287 0.026 0.000 0.928 93 K CB 0.536 33.069 32.500 0.055 0.000 1.039 93 K HN 0.394 nan 8.250 nan 0.000 0.470 94 F N 2.337 122.307 119.950 0.033 0.000 2.507 94 F HA 0.538 5.066 4.527 0.001 0.000 0.327 94 F C 0.720 176.507 175.800 -0.020 0.000 1.068 94 F CA -0.853 57.177 58.000 0.050 0.000 0.965 94 F CB 1.905 40.929 39.000 0.039 0.000 1.192 94 F HN 0.285 nan 8.300 nan 0.000 0.476 95 R N 1.418 121.997 120.500 0.132 0.000 2.604 95 R HA 0.389 4.729 4.340 0.001 0.000 0.287 95 R C -0.627 175.716 176.300 0.072 0.000 0.970 95 R CA -1.194 54.907 56.100 0.001 0.000 0.946 95 R CB 1.312 31.562 30.300 -0.083 0.000 1.127 95 R HN 0.364 nan 8.270 nan 0.000 0.473 96 K N 0.925 121.338 120.400 0.021 0.000 2.295 96 K HA 0.427 4.748 4.320 0.001 0.000 0.270 96 K C 0.318 176.936 176.600 0.030 0.000 1.011 96 K CA -0.031 56.273 56.287 0.029 0.000 0.953 96 K CB 1.324 33.828 32.500 0.006 0.000 0.956 96 K HN 0.897 nan 8.250 nan 0.000 0.477 97 G N -0.570 108.250 108.800 0.034 0.000 2.340 97 G HA2 0.183 4.143 3.960 0.001 0.000 0.299 97 G HA3 0.183 4.143 3.960 0.001 0.000 0.299 97 G C -1.448 173.467 174.900 0.026 0.000 1.291 97 G CA -0.642 44.476 45.100 0.029 0.000 0.841 97 G HN 0.276 nan 8.290 nan 0.000 0.500 98 S N 2.346 118.060 115.700 0.022 0.000 2.328 98 S HA 0.580 5.051 4.470 0.001 0.000 0.204 98 S C -1.607 173.006 174.600 0.021 0.000 1.475 98 S CA -0.672 57.538 58.200 0.018 0.000 1.148 98 S CB 0.747 63.954 63.200 0.012 0.000 1.077 98 S HN 0.690 nan 8.310 nan 0.000 0.479 99 P HA 0.557 nan 4.420 nan 0.000 0.287 99 P C -0.965 176.372 177.300 0.061 0.000 1.296 99 P CA -0.699 62.423 63.100 0.036 0.000 0.811 99 P CB 0.562 32.285 31.700 0.038 0.000 1.211 100 D N 0.126 120.571 120.400 0.075 0.000 2.423 100 D HA 0.261 4.902 4.640 0.001 0.000 0.238 100 D C 0.156 176.604 176.300 0.246 0.000 1.142 100 D CA 0.563 54.651 54.000 0.146 0.000 0.884 100 D CB 0.244 41.118 40.800 0.124 0.000 1.199 100 D HN 0.451 nan 8.370 nan 0.000 0.438 101 T N -2.048 112.664 114.554 0.265 0.000 2.863 101 T HA 0.383 4.734 4.350 0.001 0.000 0.285 101 T C -0.042 174.703 174.700 0.076 0.000 1.009 101 T CA -1.097 61.116 62.100 0.190 0.000 0.989 101 T CB 1.773 70.696 68.868 0.092 0.000 1.004 101 T HN 0.303 nan 8.240 nan 0.000 0.455 102 E N 1.434 121.503 120.200 -0.219 0.000 2.415 102 E HA 0.136 4.486 4.350 0.001 0.000 0.263 102 E C -0.557 175.892 176.600 -0.251 0.000 0.995 102 E CA -0.335 55.661 56.400 -0.674 0.000 0.915 102 E CB 0.341 29.678 29.700 -0.605 0.000 0.951 102 E HN 0.674 nan 8.360 nan 0.000 0.449 103 F N 4.654 124.369 119.950 -0.392 0.000 2.480 103 F HA 0.365 4.893 4.527 0.001 0.000 0.280 103 F C 0.135 175.820 175.800 -0.192 0.000 1.002 103 F CA 0.461 58.334 58.000 -0.211 0.000 1.325 103 F CB 0.619 39.535 39.000 -0.141 0.000 1.134 103 F HN 0.362 nan 8.300 nan 0.000 0.646 104 K N -0.007 120.275 120.400 -0.197 0.000 2.557 104 K HA 0.371 4.692 4.320 0.001 0.000 0.257 104 K C -1.501 175.002 176.600 -0.161 0.000 0.933 104 K CA -0.548 55.595 56.287 -0.240 0.000 0.820 104 K CB 1.959 34.329 32.500 -0.217 0.000 1.330 104 K HN -0.008 nan 8.250 nan 0.000 0.432 105 S N 1.444 117.054 115.700 -0.150 0.000 2.549 105 S HA 0.655 5.126 4.470 0.001 0.000 0.297 105 S C 0.013 174.596 174.600 -0.028 0.000 1.115 105 S CA -0.362 57.784 58.200 -0.089 0.000 1.059 105 S CB 1.163 64.293 63.200 -0.117 0.000 1.046 105 S HN 0.740 nan 8.310 nan 0.000 0.506 106 G N 1.375 110.179 108.800 0.007 0.000 2.651 106 G HA2 0.471 4.432 3.960 0.001 0.000 0.260 106 G HA3 0.471 4.432 3.960 0.001 0.000 0.260 106 G C 1.037 176.018 174.900 0.134 0.000 1.216 106 G CA -0.050 45.070 45.100 0.032 0.000 0.913 106 G HN 1.047 nan 8.290 nan 0.000 0.535 107 A N -0.860 122.017 122.820 0.094 0.000 2.119 107 A HA 0.494 4.815 4.320 0.001 0.000 0.217 107 A C 1.548 179.194 177.584 0.103 0.000 1.153 107 A CA 1.597 53.701 52.037 0.112 0.000 0.692 107 A CB -0.886 18.150 19.000 0.059 0.000 0.799 107 A HN 2.599 nan 8.150 nan 0.000 0.458 108 G N -2.595 106.173 108.800 -0.055 0.000 2.712 108 G HA2 0.135 4.096 3.960 0.001 0.000 0.686 108 G HA3 0.135 4.096 3.960 0.001 0.000 0.686 108 G C -0.514 174.284 174.900 -0.170 0.000 1.181 108 G CA -0.350 44.464 45.100 -0.475 0.000 0.762 108 G HN 0.697 nan 8.290 nan 0.000 0.641 109 T N 1.227 115.715 114.554 -0.109 0.000 2.840 109 T HA 0.512 4.862 4.350 0.001 0.000 0.287 109 T C -0.228 174.504 174.700 0.054 0.000 0.991 109 T CA -0.395 61.721 62.100 0.027 0.000 0.964 109 T CB 1.734 70.671 68.868 0.115 0.000 0.954 109 T HN 0.828 nan 8.240 nan 0.000 0.438 110 E N 3.060 123.284 120.200 0.039 0.000 2.180 110 E HA 0.324 4.674 4.350 0.001 0.000 0.283 110 E C -0.860 175.785 176.600 0.076 0.000 1.061 110 E CA -0.690 55.751 56.400 0.068 0.000 0.861 110 E CB 0.282 30.008 29.700 0.043 0.000 1.056 110 E HN 0.374 nan 8.360 nan 0.000 0.407 111 L N 5.005 126.307 121.223 0.132 0.000 2.260 111 L HA 0.408 4.749 4.340 0.001 0.000 0.289 111 L C -0.744 176.168 176.870 0.070 0.000 1.057 111 L CA -0.022 54.858 54.840 0.065 0.000 0.811 111 L CB 0.693 42.767 42.059 0.025 0.000 1.184 111 L HN 0.586 nan 8.230 nan 0.000 0.429 112 S N 4.100 119.819 115.700 0.032 0.000 2.509 112 S HA 0.835 5.305 4.470 0.001 0.000 0.297 112 S C -0.523 174.085 174.600 0.013 0.000 1.118 112 S CA -0.843 57.375 58.200 0.029 0.000 1.074 112 S CB 1.787 65.001 63.200 0.023 0.000 1.038 112 S HN 0.383 nan 8.310 nan 0.000 0.498 113 V N 3.053 122.978 119.914 0.018 0.000 2.448 113 V HA 0.512 4.632 4.120 0.001 0.000 0.295 113 V C -0.351 175.747 176.094 0.007 0.000 1.025 113 V CA -0.880 61.425 62.300 0.008 0.000 0.859 113 V CB 1.495 33.327 31.823 0.015 0.000 0.988 113 V HN 0.801 nan 8.190 nan 0.000 0.431 114 R N 3.380 123.881 120.500 0.001 0.000 2.207 114 R HA 0.635 4.976 4.340 0.001 0.000 0.334 114 R C 0.215 176.515 176.300 0.001 0.000 1.013 114 R CA -0.243 55.858 56.100 0.001 0.000 0.858 114 R CB 1.219 31.518 30.300 -0.002 0.000 1.094 114 R HN 0.818 nan 8.270 nan 0.000 0.457 115 A N 2.416 125.238 122.820 0.004 0.000 2.425 115 A HA 0.427 4.748 4.320 0.001 0.000 0.242 115 A C 0.845 178.430 177.584 0.002 0.000 1.077 115 A CA 0.237 52.276 52.037 0.004 0.000 0.781 115 A CB 0.038 19.042 19.000 0.006 0.000 1.020 115 A HN 0.863 nan 8.150 nan 0.000 0.494 116 K N 0.000 120.401 120.400 0.002 0.000 2.780 116 K HA 0.000 4.321 4.320 0.001 0.000 0.191 116 K CA 0.000 56.287 56.287 0.001 0.000 0.838 116 K CB 0.000 32.501 32.500 0.002 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543