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 2isc_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHXX XXXXXXRQNS FQNMMKIALE AAIKLHHHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 T N -3.002 111.611 114.554 0.098 0.000 2.916 2 T HA 0.640 4.991 4.350 0.002 0.000 0.292 2 T C -2.581 172.134 174.700 0.026 0.000 1.064 2 T CA -1.325 60.819 62.100 0.074 0.000 1.011 2 T CB 1.905 70.859 68.868 0.145 0.000 1.152 2 T HN -0.138 nan 8.240 nan 0.000 0.510 3 P HA 0.090 nan 4.420 nan 0.000 0.228 3 P C 0.187 177.213 177.300 -0.457 0.000 1.151 3 P CA 0.949 63.870 63.100 -0.297 0.000 0.770 3 P CB -0.119 31.313 31.700 -0.447 0.000 0.786 4 H N -3.336 115.769 119.070 0.059 0.000 2.923 4 H HA 0.329 4.886 4.556 0.002 0.000 0.268 4 H C -0.023 175.419 175.328 0.190 0.000 1.148 4 H CA -0.305 55.804 56.048 0.101 0.000 1.146 4 H CB 0.187 29.951 29.762 0.004 0.000 1.607 4 H HN 0.021 nan 8.280 nan 0.000 0.566 5 N N 0.171 119.017 118.700 0.242 0.000 2.572 5 N HA 0.049 4.790 4.740 0.002 0.000 0.287 5 N C 0.253 175.897 175.510 0.223 0.000 1.136 5 N CA 0.011 53.211 53.050 0.250 0.000 0.900 5 N CB 1.037 39.714 38.487 0.317 0.000 1.484 5 N HN 0.116 nan 8.380 nan 0.000 0.526 6 S N 1.284 117.074 115.700 0.151 0.000 2.481 6 S HA 0.119 4.590 4.470 0.002 0.000 0.231 6 S C 1.081 175.768 174.600 0.144 0.000 0.996 6 S CA 0.043 58.311 58.200 0.114 0.000 0.942 6 S CB 0.069 63.303 63.200 0.055 0.000 0.768 6 S HN 0.590 nan 8.310 nan 0.000 0.520 7 A N 1.983 124.919 122.820 0.193 0.000 2.346 7 A HA 0.487 4.808 4.320 0.002 0.000 0.255 7 A C 0.413 178.229 177.584 0.388 0.000 1.113 7 A CA -0.546 51.617 52.037 0.210 0.000 0.798 7 A CB 0.135 19.216 19.000 0.135 0.000 1.073 7 A HN 0.671 nan 8.150 nan 0.000 0.502 8 Q N -0.652 119.357 119.800 0.349 0.000 2.416 8 Q HA 0.627 4.968 4.340 0.002 0.000 0.279 8 Q C -1.042 175.190 176.000 0.386 0.000 1.101 8 Q CA -1.100 54.892 55.803 0.315 0.000 0.830 8 Q CB 1.164 29.990 28.738 0.146 0.000 1.402 8 Q HN 0.414 nan 8.270 nan 0.000 0.445 9 V N 1.372 121.414 119.914 0.214 0.000 2.726 9 V HA 0.098 4.219 4.120 0.002 0.000 0.304 9 V C 1.456 177.674 176.094 0.207 0.000 1.115 9 V CA 1.913 64.333 62.300 0.200 0.000 1.264 9 V CB -0.486 31.371 31.823 0.057 0.000 0.867 9 V HN 1.159 nan 8.190 nan 0.000 0.498 10 G N 3.356 112.298 108.800 0.237 0.000 2.258 10 G HA2 -0.244 3.717 3.960 0.002 0.000 0.233 10 G HA3 -0.244 3.717 3.960 0.002 0.000 0.233 10 G C 0.489 175.470 174.900 0.134 0.000 1.006 10 G CA 0.351 45.547 45.100 0.160 0.000 0.620 10 G HN 0.689 nan 8.290 nan 0.000 0.511 11 D N 0.142 120.633 120.400 0.150 0.000 2.178 11 D HA 0.139 4.780 4.640 0.002 0.000 0.201 11 D C 0.878 177.056 176.300 -0.202 0.000 0.980 11 D CA 0.732 54.713 54.000 -0.032 0.000 0.842 11 D CB -0.074 40.680 40.800 -0.076 0.000 0.948 11 D HN 0.443 nan 8.370 nan 0.000 0.472 12 F N 0.149 120.082 119.950 -0.028 0.000 2.422 12 F HA 0.530 5.058 4.527 0.002 0.000 0.333 12 F C 0.885 176.693 175.800 0.013 0.000 1.095 12 F CA -1.296 56.674 58.000 -0.051 0.000 1.038 12 F CB 1.049 39.973 39.000 -0.127 0.000 1.156 12 F HN -0.236 nan 8.300 nan 0.000 0.483 13 A N 1.772 124.697 122.820 0.176 0.000 2.327 13 A HA 0.188 4.509 4.320 0.002 0.000 0.255 13 A C 1.309 178.987 177.584 0.156 0.000 1.099 13 A CA -0.124 51.996 52.037 0.137 0.000 0.801 13 A CB 0.088 19.145 19.000 0.096 0.000 1.062 13 A HN 0.953 nan 8.150 nan 0.000 0.496 14 E N -0.438 119.845 120.200 0.138 0.000 2.268 14 E HA -0.046 4.305 4.350 0.002 0.000 0.195 14 E C -0.077 176.599 176.600 0.127 0.000 0.995 14 E CA 1.346 57.827 56.400 0.135 0.000 0.836 14 E CB -0.202 29.570 29.700 0.121 0.000 0.763 14 E HN 0.389 nan 8.360 nan 0.000 0.491 15 T N 1.375 115.996 114.554 0.112 0.000 2.779 15 T HA 0.477 4.828 4.350 0.002 0.000 0.280 15 T C -0.955 173.783 174.700 0.063 0.000 0.987 15 T CA -0.703 61.446 62.100 0.081 0.000 0.966 15 T CB 1.955 70.856 68.868 0.055 0.000 0.933 15 T HN -0.051 nan 8.240 nan 0.000 0.442 16 V N 5.026 124.967 119.914 0.044 0.000 2.531 16 V HA 0.476 4.597 4.120 0.002 0.000 0.301 16 V C -0.374 175.725 176.094 0.009 0.000 1.034 16 V CA -0.962 61.358 62.300 0.034 0.000 0.865 16 V CB 1.710 33.535 31.823 0.004 0.000 0.995 16 V HN 0.740 nan 8.190 nan 0.000 0.424 17 L N 5.408 126.632 121.223 0.001 0.000 2.289 17 L HA 0.653 4.994 4.340 0.002 0.000 0.285 17 L C -0.249 176.625 176.870 0.007 0.000 1.049 17 L CA -0.245 54.587 54.840 -0.013 0.000 0.804 17 L CB 1.218 43.240 42.059 -0.062 0.000 1.195 17 L HN 0.466 nan 8.230 nan 0.000 0.428 18 M N 3.734 123.356 119.600 0.038 0.000 2.393 18 M HA 0.548 5.029 4.480 0.002 0.000 0.316 18 M C -0.617 175.711 176.300 0.046 0.000 1.087 18 M CA -0.541 54.799 55.300 0.067 0.000 0.937 18 M CB 2.219 34.941 32.600 0.204 0.000 1.668 18 M HN 0.795 nan 8.290 nan 0.000 0.438 19 C N -0.896 118.305 119.300 -0.165 0.000 3.108 19 C HA 0.934 5.395 4.460 0.002 0.000 0.321 19 C C 1.159 175.658 174.990 -0.819 0.000 1.357 19 C CA -0.306 58.538 59.018 -0.291 0.000 1.562 19 C CB 0.934 28.618 27.740 -0.093 0.000 2.003 19 C HN 1.039 nan 8.230 nan 0.000 0.460 20 G N -0.835 107.601 108.800 -0.606 0.000 2.595 20 G HA2 0.140 4.101 3.960 0.002 0.000 0.213 20 G HA3 0.140 4.101 3.960 0.002 0.000 0.213 20 G C 0.119 174.878 174.900 -0.234 0.000 1.141 20 G CA 0.644 45.442 45.100 -0.504 0.000 0.806 20 G HN 0.832 nan 8.290 nan 0.000 0.530 21 D N 0.781 121.081 120.400 -0.167 0.000 2.339 21 D HA 0.243 4.884 4.640 0.002 0.000 0.241 21 D C -1.120 175.120 176.300 -0.099 0.000 1.183 21 D CA -2.434 51.501 54.000 -0.109 0.000 0.859 21 D CB 2.182 42.928 40.800 -0.091 0.000 1.067 21 D HN 0.040 nan 8.370 nan 0.000 0.484 22 P HA -0.070 nan 4.420 nan 0.000 0.222 22 P C 1.779 179.070 177.300 -0.015 0.000 1.153 22 P CA 0.448 63.518 63.100 -0.051 0.000 0.798 22 P CB 0.503 32.178 31.700 -0.041 0.000 0.796 23 L N -0.552 120.654 121.223 -0.029 0.000 2.083 23 L HA -0.090 4.251 4.340 0.002 0.000 0.209 23 L C 3.011 179.858 176.870 -0.038 0.000 1.083 23 L CA 1.346 56.170 54.840 -0.027 0.000 0.752 23 L CB -0.693 41.341 42.059 -0.042 0.000 0.899 23 L HN -0.049 nan 8.230 nan 0.000 0.433 24 R N 0.181 120.649 120.500 -0.053 0.000 2.092 24 R HA -0.117 4.224 4.340 0.002 0.000 0.231 24 R C 2.405 178.718 176.300 0.023 0.000 1.119 24 R CA 1.219 57.292 56.100 -0.045 0.000 0.970 24 R CB -0.166 30.095 30.300 -0.065 0.000 0.864 24 R HN 0.325 nan 8.270 nan 0.000 0.440 25 A N 1.121 123.948 122.820 0.011 0.000 1.902 25 A HA -0.222 4.099 4.320 0.002 0.000 0.217 25 A C 2.034 179.607 177.584 -0.018 0.000 1.181 25 A CA 1.643 53.698 52.037 0.031 0.000 0.623 25 A CB -0.489 18.541 19.000 0.050 0.000 0.818 25 A HN 0.337 nan 8.150 nan 0.000 0.443 26 K N -0.815 119.570 120.400 -0.025 0.000 2.063 26 K HA -0.165 4.156 4.320 0.002 0.000 0.208 26 K C 1.917 178.398 176.600 -0.199 0.000 1.048 26 K CA 1.649 57.823 56.287 -0.188 0.000 0.928 26 K CB -0.284 32.208 32.500 -0.014 0.000 0.713 26 K HN 0.365 nan 8.250 nan 0.000 0.442 27 L N 1.440 122.621 121.223 -0.069 0.000 2.056 27 L HA -0.093 4.248 4.340 0.002 0.000 0.207 27 L C 1.937 178.832 176.870 0.042 0.000 1.078 27 L CA 1.411 56.239 54.840 -0.020 0.000 0.749 27 L CB -0.243 41.823 42.059 0.012 0.000 0.901 27 L HN 0.215 nan 8.230 nan 0.000 0.433 28 I N -0.441 120.201 120.570 0.120 0.000 2.163 28 I HA -0.332 3.839 4.170 0.002 0.000 0.243 28 I C 2.602 178.781 176.117 0.104 0.000 1.085 28 I CA 1.248 62.677 61.300 0.215 0.000 1.347 28 I CB -0.633 37.457 38.000 0.150 0.000 1.044 28 I HN 0.385 nan 8.210 nan 0.000 0.408 29 A N 0.280 123.046 122.820 -0.090 0.000 1.851 29 A HA -0.256 4.065 4.320 0.002 0.000 0.216 29 A C 2.298 179.785 177.584 -0.161 0.000 1.195 29 A CA 1.763 53.678 52.037 -0.203 0.000 0.622 29 A CB -0.672 17.949 19.000 -0.632 0.000 0.831 29 A HN 0.356 nan 8.150 nan 0.000 0.444 30 E N -0.645 119.433 120.200 -0.204 0.000 2.070 30 E HA -0.169 4.182 4.350 0.002 0.000 0.197 30 E C 2.184 178.702 176.600 -0.136 0.000 1.004 30 E CA 1.996 58.307 56.400 -0.147 0.000 0.805 30 E CB -0.578 29.041 29.700 -0.134 0.000 0.744 30 E HN 0.644 nan 8.360 nan 0.000 0.451 31 T N -0.611 113.845 114.554 -0.164 0.000 2.951 31 T HA -0.092 4.259 4.350 0.002 0.000 0.268 31 T C 1.172 175.523 174.700 -0.581 0.000 1.073 31 T CA 1.118 62.980 62.100 -0.396 0.000 1.134 31 T CB -0.113 68.448 68.868 -0.511 0.000 0.884 31 T HN 0.242 nan 8.240 nan 0.000 0.479 32 Y N -0.498 119.795 120.300 -0.012 0.000 2.494 32 Y HA 0.448 4.999 4.550 0.002 0.000 0.271 32 Y C 0.569 176.527 175.900 0.097 0.000 1.113 32 Y CA -0.629 57.498 58.100 0.046 0.000 1.240 32 Y CB 0.567 39.017 38.460 -0.016 0.000 1.268 32 Y HN 0.000 nan 8.280 nan 0.000 0.510 33 L N 2.878 124.196 121.223 0.159 0.000 2.312 33 L HA 0.283 4.624 4.340 0.002 0.000 0.281 33 L C 0.058 176.959 176.870 0.052 0.000 1.070 33 L CA -0.708 54.202 54.840 0.117 0.000 0.805 33 L CB 0.998 43.096 42.059 0.064 0.000 1.174 33 L HN 0.206 nan 8.230 nan 0.000 0.434 34 E N 2.029 122.256 120.200 0.046 0.000 2.283 34 E HA 0.149 4.500 4.350 0.002 0.000 0.278 34 E C -0.569 176.036 176.600 0.009 0.000 1.027 34 E CA -0.643 55.763 56.400 0.010 0.000 0.843 34 E CB 0.596 30.291 29.700 -0.007 0.000 1.062 34 E HN 0.615 nan 8.360 nan 0.000 0.401 35 N N 1.480 120.181 118.700 0.002 0.000 2.705 35 N HA -0.135 4.606 4.740 0.002 0.000 0.255 35 N C -2.577 172.944 175.510 0.019 0.000 1.008 35 N CA 0.127 53.181 53.050 0.006 0.000 0.742 35 N CB -1.030 37.459 38.487 0.003 0.000 0.906 35 N HN 0.481 nan 8.380 nan 0.000 0.541 36 P HA 0.163 nan 4.420 nan 0.000 0.271 36 P C -0.470 176.908 177.300 0.130 0.000 1.216 36 P CA 0.339 63.480 63.100 0.069 0.000 0.771 36 P CB 0.855 32.557 31.700 0.004 0.000 0.864 37 K N 1.770 122.255 120.400 0.141 0.000 2.371 37 K HA 0.425 4.746 4.320 0.002 0.000 0.251 37 K C -0.862 175.718 176.600 -0.034 0.000 0.934 37 K CA -1.154 55.176 56.287 0.072 0.000 0.798 37 K CB 1.692 34.182 32.500 -0.017 0.000 1.204 37 K HN 0.249 nan 8.250 nan 0.000 0.427 38 L N 4.048 125.162 121.223 -0.182 0.000 2.534 38 L HA -0.004 4.337 4.340 0.002 0.000 0.271 38 L C 0.536 177.197 176.870 -0.348 0.000 1.178 38 L CA 0.576 55.111 54.840 -0.508 0.000 0.907 38 L CB 0.814 42.640 42.059 -0.388 0.000 1.164 38 L HN 0.658 nan 8.230 nan 0.000 0.482 39 V N 1.107 120.766 119.914 -0.427 0.000 3.570 39 V HA 0.468 4.589 4.120 0.002 0.000 0.257 39 V C 0.349 176.277 176.094 -0.276 0.000 1.272 39 V CA 0.234 62.305 62.300 -0.380 0.000 1.079 39 V CB -0.116 31.334 31.823 -0.623 0.000 0.829 39 V HN 0.830 nan 8.190 nan 0.000 0.454 40 N N 0.717 119.265 118.700 -0.252 0.000 2.406 40 N HA 0.341 5.082 4.740 0.002 0.000 0.283 40 N C -1.068 174.371 175.510 -0.118 0.000 1.074 40 N CA -0.206 52.786 53.050 -0.096 0.000 0.916 40 N CB 1.708 40.234 38.487 0.066 0.000 1.639 40 N HN 0.168 nan 8.380 nan 0.000 0.485 41 N N 2.790 121.449 118.700 -0.068 0.000 2.390 41 N HA 0.104 4.845 4.740 0.002 0.000 0.259 41 N C -1.034 174.476 175.510 -0.001 0.000 1.395 41 N CA -0.099 52.918 53.050 -0.055 0.000 0.852 41 N CB 0.919 39.356 38.487 -0.084 0.000 1.371 41 N HN 0.211 nan 8.380 nan 0.000 0.491 42 V N 1.979 121.915 119.914 0.037 0.000 2.557 42 V HA 0.004 4.125 4.120 0.002 0.000 0.301 42 V C 1.039 177.189 176.094 0.093 0.000 1.026 42 V CA 0.586 62.927 62.300 0.068 0.000 1.137 42 V CB 0.249 32.132 31.823 0.101 0.000 0.917 42 V HN 0.514 nan 8.190 nan 0.000 0.484 43 R N 2.895 123.439 120.500 0.074 0.000 3.875 43 R HA -0.190 4.151 4.340 0.002 0.000 0.321 43 R C 1.162 177.497 176.300 0.058 0.000 1.196 43 R CA 0.654 56.804 56.100 0.083 0.000 0.868 43 R CB -1.916 28.471 30.300 0.145 0.000 1.333 43 R HN 1.567 nan 8.270 nan 0.000 0.522 44 G N 0.186 109.003 108.800 0.029 0.000 2.198 44 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 44 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 44 G C 0.519 175.416 174.900 -0.006 0.000 1.025 44 G CA 0.263 45.368 45.100 0.008 0.000 0.769 44 G HN 0.387 nan 8.290 nan 0.000 0.507 45 I N -0.109 120.451 120.570 -0.016 0.000 3.444 45 I HA 0.137 4.308 4.170 0.002 0.000 0.287 45 I C 1.315 177.380 176.117 -0.086 0.000 1.302 45 I CA 0.542 61.797 61.300 -0.076 0.000 1.368 45 I CB -0.181 37.739 38.000 -0.134 0.000 1.048 45 I HN 0.393 nan 8.210 nan 0.000 0.487 46 Q N 0.851 120.614 119.800 -0.061 0.000 2.454 46 Q HA -0.159 4.182 4.340 0.002 0.000 0.341 46 Q C 0.301 176.276 176.000 -0.041 0.000 1.437 46 Q CA 0.960 56.744 55.803 -0.032 0.000 0.935 46 Q CB -2.239 26.573 28.738 0.124 0.000 1.164 46 Q HN 0.582 nan 8.270 nan 0.000 0.373 47 G N 0.738 109.428 108.800 -0.183 0.000 2.325 47 G HA2 0.484 4.444 3.960 0.002 0.000 0.298 47 G HA3 0.484 4.444 3.960 0.002 0.000 0.298 47 G C -0.847 173.831 174.900 -0.369 0.000 1.134 47 G CA -0.235 44.793 45.100 -0.121 0.000 0.876 47 G HN 0.207 nan 8.290 nan 0.000 0.452 48 Y N 0.188 120.410 120.300 -0.130 0.000 2.512 48 Y HA 0.574 5.125 4.550 0.002 0.000 0.348 48 Y C 0.391 176.178 175.900 -0.188 0.000 0.990 48 Y CA -0.655 57.354 58.100 -0.152 0.000 1.033 48 Y CB 3.021 41.435 38.460 -0.077 0.000 1.259 48 Y HN 0.470 nan 8.280 nan 0.000 0.461 49 T N 1.739 116.272 114.554 -0.035 0.000 2.881 49 T HA 0.689 5.040 4.350 0.002 0.000 0.291 49 T C -0.009 174.691 174.700 0.001 0.000 0.990 49 T CA -0.716 61.345 62.100 -0.065 0.000 0.976 49 T CB 1.404 70.162 68.868 -0.184 0.000 0.970 49 T HN 0.945 nan 8.240 nan 0.000 0.438 50 G N 1.575 110.387 108.800 0.021 0.000 3.107 50 G HA2 0.837 4.798 3.960 0.002 0.000 0.233 50 G HA3 0.837 4.798 3.960 0.002 0.000 0.233 50 G C -0.698 174.219 174.900 0.029 0.000 1.168 50 G CA -0.512 44.604 45.100 0.027 0.000 0.801 50 G HN 0.864 nan 8.290 nan 0.000 0.605 51 T N -3.072 111.505 114.554 0.038 0.000 2.906 51 T HA 0.632 4.983 4.350 0.002 0.000 0.295 51 T C -1.723 173.036 174.700 0.098 0.000 1.075 51 T CA -0.620 61.506 62.100 0.043 0.000 1.005 51 T CB 2.152 71.025 68.868 0.009 0.000 1.136 51 T HN 0.909 nan 8.240 nan 0.000 0.498 52 Y N 1.262 121.534 120.300 -0.046 0.000 2.332 52 Y HA 0.457 5.008 4.550 0.002 0.000 0.326 52 Y C 0.332 176.201 175.900 -0.051 0.000 0.978 52 Y CA -0.763 57.315 58.100 -0.037 0.000 1.205 52 Y CB 0.956 39.390 38.460 -0.043 0.000 1.131 52 Y HN 0.968 nan 8.280 nan 0.000 0.462 53 K N 4.830 124.943 120.400 -0.478 0.000 3.035 53 K HA -0.246 4.075 4.320 0.002 0.000 0.262 53 K C 0.881 177.372 176.600 -0.182 0.000 1.024 53 K CA 1.058 57.113 56.287 -0.387 0.000 0.748 53 K CB -1.637 30.537 32.500 -0.542 0.000 1.247 53 K HN 1.383 nan 8.250 nan 0.000 0.482 54 G N -0.434 108.297 108.800 -0.115 0.000 2.176 54 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 54 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 54 G C -0.265 174.600 174.900 -0.059 0.000 0.979 54 G CA 0.530 45.591 45.100 -0.066 0.000 0.641 54 G HN 0.182 nan 8.290 nan 0.000 0.530 55 K N 1.229 121.574 120.400 -0.092 0.000 2.206 55 K HA 0.536 4.857 4.320 0.002 0.000 0.264 55 K C -2.740 173.806 176.600 -0.089 0.000 0.967 55 K CA -2.455 53.727 56.287 -0.175 0.000 0.844 55 K CB 2.394 34.656 32.500 -0.398 0.000 1.099 55 K HN 0.148 nan 8.250 nan 0.000 0.441 56 P HA 0.281 nan 4.420 nan 0.000 0.271 56 P C -0.572 176.739 177.300 0.019 0.000 1.216 56 P CA -0.250 62.858 63.100 0.013 0.000 0.771 56 P CB 0.663 32.394 31.700 0.051 0.000 0.864 57 I N 1.515 122.104 120.570 0.031 0.000 2.827 57 I HA 0.256 4.427 4.170 0.002 0.000 0.298 57 I C -0.353 175.788 176.117 0.040 0.000 1.235 57 I CA -0.082 61.236 61.300 0.031 0.000 1.021 57 I CB 2.320 40.328 38.000 0.014 0.000 1.259 57 I HN 0.200 nan 8.210 nan 0.000 0.427 58 S N 3.240 118.976 115.700 0.060 0.000 2.600 58 S HA 0.821 5.292 4.470 0.002 0.000 0.300 58 S C -1.362 173.287 174.600 0.081 0.000 1.087 58 S CA -0.687 57.564 58.200 0.084 0.000 0.965 58 S CB 2.389 65.704 63.200 0.191 0.000 1.089 58 S HN 0.450 nan 8.310 nan 0.000 0.496 59 V N 3.502 123.477 119.914 0.101 0.000 2.668 59 V HA 0.757 4.878 4.120 0.002 0.000 0.304 59 V C -1.267 174.895 176.094 0.114 0.000 1.071 59 V CA -0.414 61.935 62.300 0.081 0.000 0.894 59 V CB 1.555 33.406 31.823 0.046 0.000 1.008 59 V HN 0.965 nan 8.190 nan 0.000 0.425 60 M N 4.867 124.499 119.600 0.052 0.000 2.531 60 M HA 0.784 5.265 4.480 0.002 0.000 0.286 60 M C 0.218 176.448 176.300 -0.117 0.000 1.232 60 M CA -0.256 55.039 55.300 -0.007 0.000 0.877 60 M CB 2.331 34.923 32.600 -0.013 0.000 1.726 60 M HN 0.837 nan 8.290 nan 0.000 0.463 61 G N 0.141 108.829 108.800 -0.187 0.000 2.569 61 G HA2 0.348 4.309 3.960 0.002 0.000 0.249 61 G HA3 0.348 4.309 3.960 0.002 0.000 0.249 61 G C -0.394 174.271 174.900 -0.392 0.000 1.216 61 G CA -0.087 44.840 45.100 -0.288 0.000 0.845 61 G HN 0.999 nan 8.290 nan 0.000 0.568 62 H N -1.498 117.452 119.070 -0.202 0.000 3.230 62 H HA 0.445 5.002 4.556 0.002 0.000 0.259 62 H C 0.978 176.354 175.328 0.080 0.000 1.195 62 H CA -0.276 55.690 56.048 -0.138 0.000 1.112 62 H CB -0.382 29.369 29.762 -0.018 0.000 1.638 62 H HN 1.295 nan 8.280 nan 0.000 0.624 63 G N 1.148 110.023 108.800 0.124 0.000 2.915 63 G HA2 -0.263 3.698 3.960 0.002 0.000 0.337 63 G HA3 -0.263 3.698 3.960 0.002 0.000 0.337 63 G C -0.279 174.768 174.900 0.245 0.000 1.477 63 G CA -0.144 45.053 45.100 0.163 0.000 0.916 63 G HN 0.419 nan 8.290 nan 0.000 0.550 64 M N 1.158 120.833 119.600 0.126 0.000 2.233 64 M HA 0.563 5.044 4.480 0.002 0.000 0.355 64 M C 0.773 177.113 176.300 0.066 0.000 1.191 64 M CA 0.747 56.107 55.300 0.100 0.000 1.101 64 M CB 1.105 33.720 32.600 0.026 0.000 1.592 64 M HN 2.420 nan 8.290 nan 0.000 0.461 65 G N 1.388 110.211 108.800 0.038 0.000 2.617 65 G HA2 -0.071 3.890 3.960 0.002 0.000 0.686 65 G HA3 -0.071 3.890 3.960 0.002 0.000 0.686 65 G C -0.359 174.507 174.900 -0.057 0.000 1.214 65 G CA -1.093 44.000 45.100 -0.012 0.000 0.796 65 G HN 0.616 nan 8.290 nan 0.000 0.654 66 L N 1.496 122.666 121.223 -0.088 0.000 2.042 66 L HA 0.054 4.395 4.340 0.002 0.000 0.210 66 L C 0.446 177.255 176.870 -0.101 0.000 1.076 66 L CA 3.045 57.814 54.840 -0.119 0.000 0.749 66 L CB -0.989 40.991 42.059 -0.132 0.000 0.893 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 P HA -0.127 nan 4.420 nan 0.000 0.217 67 P C 2.020 179.254 177.300 -0.109 0.000 1.150 67 P CA 1.381 64.430 63.100 -0.084 0.000 0.832 67 P CB 0.080 31.743 31.700 -0.062 0.000 0.787 68 S N -0.981 114.673 115.700 -0.077 0.000 2.345 68 S HA -0.130 4.341 4.470 0.002 0.000 0.220 68 S C 1.864 176.433 174.600 -0.053 0.000 1.031 68 S CA 0.858 59.016 58.200 -0.070 0.000 0.996 68 S CB -1.017 62.223 63.200 0.066 0.000 0.882 68 S HN -0.005 nan 8.310 nan 0.000 0.445 69 I N 0.833 121.380 120.570 -0.038 0.000 2.286 69 I HA -0.209 3.962 4.170 0.002 0.000 0.248 69 I C 2.184 178.255 176.117 -0.077 0.000 1.115 69 I CA 1.331 62.587 61.300 -0.073 0.000 1.392 69 I CB -0.250 37.568 38.000 -0.304 0.000 1.065 69 I HN 0.402 nan 8.210 nan 0.000 0.418 70 C N 0.651 119.888 119.300 -0.104 0.000 2.413 70 C HA -0.158 4.303 4.460 0.002 0.000 0.276 70 C C 2.573 177.496 174.990 -0.112 0.000 1.248 70 C CA 0.868 59.835 59.018 -0.085 0.000 1.742 70 C CB -1.018 26.672 27.740 -0.084 0.000 2.017 70 C HN 0.533 nan 8.230 nan 0.000 0.481 71 I N -0.488 119.950 120.570 -0.220 0.000 2.127 71 I HA -0.251 3.920 4.170 0.002 0.000 0.241 71 I C 2.372 178.285 176.117 -0.340 0.000 1.075 71 I CA 1.942 63.018 61.300 -0.373 0.000 1.334 71 I CB -0.509 37.066 38.000 -0.709 0.000 1.040 71 I HN 0.289 nan 8.210 nan 0.000 0.405 72 Y N 0.564 120.770 120.300 -0.157 0.000 2.200 72 Y HA -0.175 4.376 4.550 0.002 0.000 0.290 72 Y C 2.601 178.390 175.900 -0.185 0.000 1.137 72 Y CA 1.128 59.139 58.100 -0.148 0.000 1.163 72 Y CB -1.065 37.333 38.460 -0.104 0.000 0.988 72 Y HN 0.115 nan 8.280 nan 0.000 0.518 73 A N -0.071 122.727 122.820 -0.036 0.000 1.902 73 A HA -0.256 4.065 4.320 0.002 0.000 0.217 73 A C 2.169 179.683 177.584 -0.117 0.000 1.181 73 A CA 1.936 53.880 52.037 -0.156 0.000 0.623 73 A CB -0.760 18.224 19.000 -0.027 0.000 0.818 73 A HN 0.514 nan 8.150 nan 0.000 0.443 74 E N -0.215 119.976 120.200 -0.015 0.000 2.106 74 E HA -0.195 4.156 4.350 0.002 0.000 0.192 74 E C 1.917 178.440 176.600 -0.129 0.000 0.984 74 E CA 1.319 57.715 56.400 -0.008 0.000 0.806 74 E CB -0.105 29.639 29.700 0.075 0.000 0.750 74 E HN 0.745 nan 8.360 nan 0.000 0.458 75 E N 0.251 120.403 120.200 -0.079 0.000 2.047 75 E HA -0.181 4.170 4.350 0.002 0.000 0.191 75 E C 2.252 178.843 176.600 -0.015 0.000 0.987 75 E CA 1.034 57.417 56.400 -0.029 0.000 0.799 75 E CB -0.055 29.691 29.700 0.077 0.000 0.752 75 E HN 0.324 nan 8.360 nan 0.000 0.449 76 L N -0.044 121.118 121.223 -0.101 0.000 2.017 76 L HA -0.210 4.131 4.340 0.002 0.000 0.208 76 L C 2.385 179.172 176.870 -0.138 0.000 1.073 76 L CA 1.175 55.916 54.840 -0.165 0.000 0.745 76 L CB -0.458 41.341 42.059 -0.433 0.000 0.894 76 L HN 0.190 nan 8.230 nan 0.000 0.432 77 Y N -0.190 119.983 120.300 -0.212 0.000 2.373 77 Y HA -0.165 4.386 4.550 0.002 0.000 0.293 77 Y C 2.912 178.536 175.900 -0.461 0.000 1.129 77 Y CA 0.976 58.886 58.100 -0.316 0.000 1.226 77 Y CB -0.513 37.697 38.460 -0.418 0.000 1.000 77 Y HN 0.305 nan 8.280 nan 0.000 0.549 78 S N -2.273 113.191 115.700 -0.394 0.000 2.541 78 S HA -0.048 4.423 4.470 0.002 0.000 0.219 78 S C 1.992 176.497 174.600 -0.158 0.000 1.025 78 S CA 0.899 58.917 58.200 -0.303 0.000 0.917 78 S CB -0.856 62.176 63.200 -0.280 0.000 0.859 78 S HN 0.209 nan 8.310 nan 0.000 0.584 79 T N 1.355 115.775 114.554 -0.224 0.000 2.643 79 T HA -0.012 4.339 4.350 0.002 0.000 0.264 79 T C 1.243 175.710 174.700 -0.389 0.000 1.045 79 T CA 1.806 63.678 62.100 -0.380 0.000 1.155 79 T CB -0.655 67.825 68.868 -0.646 0.000 0.863 79 T HN 0.547 nan 8.240 nan 0.000 0.420 80 Y N 1.045 121.310 120.300 -0.059 0.000 2.490 80 Y HA 0.196 4.747 4.550 0.002 0.000 0.281 80 Y C 0.824 176.731 175.900 0.011 0.000 1.174 80 Y CA -0.256 57.833 58.100 -0.018 0.000 1.295 80 Y CB 0.024 38.427 38.460 -0.095 0.000 1.062 80 Y HN -0.032 nan 8.280 nan 0.000 0.522 81 K N -0.797 119.654 120.400 0.085 0.000 3.069 81 K HA -0.174 4.147 4.320 0.002 0.000 0.267 81 K C -0.413 176.271 176.600 0.141 0.000 1.082 81 K CA 0.356 56.703 56.287 0.099 0.000 0.782 81 K CB -2.424 30.130 32.500 0.089 0.000 1.230 81 K HN 0.144 nan 8.250 nan 0.000 0.488 82 V N 1.517 121.519 119.914 0.147 0.000 2.655 82 V HA -0.029 4.092 4.120 0.002 0.000 0.300 82 V C 1.734 178.003 176.094 0.291 0.000 1.044 82 V CA 0.323 62.719 62.300 0.159 0.000 1.095 82 V CB 1.136 32.959 31.823 -0.001 0.000 0.952 82 V HN 0.149 nan 8.190 nan 0.000 0.485 83 K N 1.888 122.424 120.400 0.228 0.000 2.242 83 K HA 0.179 4.500 4.320 0.002 0.000 0.200 83 K C 0.519 177.273 176.600 0.258 0.000 1.050 83 K CA 0.622 57.036 56.287 0.212 0.000 0.981 83 K CB 0.421 33.002 32.500 0.135 0.000 0.795 83 K HN 0.730 nan 8.250 nan 0.000 0.477 84 T N 1.054 115.767 114.554 0.265 0.000 2.991 84 T HA 0.521 4.872 4.350 0.002 0.000 0.303 84 T C -0.492 174.325 174.700 0.196 0.000 1.015 84 T CA -0.511 61.728 62.100 0.233 0.000 1.007 84 T CB 1.784 70.729 68.868 0.128 0.000 1.034 84 T HN -0.129 nan 8.240 nan 0.000 0.446 85 I N 3.752 124.462 120.570 0.233 0.000 2.406 85 I HA 0.519 4.690 4.170 0.002 0.000 0.290 85 I C -0.586 175.605 176.117 0.124 0.000 0.999 85 I CA -0.946 60.419 61.300 0.108 0.000 1.124 85 I CB 1.672 39.685 38.000 0.022 0.000 1.289 85 I HN 0.489 nan 8.210 nan 0.000 0.441 86 I N 6.127 126.739 120.570 0.070 0.000 2.382 86 I HA 0.380 4.551 4.170 0.002 0.000 0.286 86 I C 0.186 176.343 176.117 0.066 0.000 1.002 86 I CA -0.662 60.677 61.300 0.065 0.000 1.135 86 I CB 1.448 39.452 38.000 0.006 0.000 1.288 86 I HN 0.546 nan 8.210 nan 0.000 0.448 87 R N 6.317 126.882 120.500 0.110 0.000 2.401 87 R HA 0.356 4.697 4.340 0.002 0.000 0.299 87 R C -0.592 175.748 176.300 0.066 0.000 1.064 87 R CA -0.255 55.917 56.100 0.121 0.000 1.000 87 R CB 0.826 31.212 30.300 0.144 0.000 0.973 87 R HN 0.580 nan 8.270 nan 0.000 0.438 88 V N 2.660 122.604 119.914 0.050 0.000 2.266 88 V HA 0.627 4.748 4.120 0.002 0.000 0.266 88 V C 0.187 176.309 176.094 0.047 0.000 1.036 88 V CA -0.363 61.939 62.300 0.003 0.000 0.828 88 V CB 0.798 32.586 31.823 -0.059 0.000 1.081 88 V HN 0.826 nan 8.190 nan 0.000 0.449 89 G N 2.953 111.788 108.800 0.059 0.000 2.971 89 G HA2 0.803 4.764 3.960 0.002 0.000 0.235 89 G HA3 0.803 4.764 3.960 0.002 0.000 0.235 89 G C -0.066 174.879 174.900 0.075 0.000 1.351 89 G CA 0.026 45.177 45.100 0.085 0.000 1.039 89 G HN 0.883 nan 8.290 nan 0.000 0.563 90 T N -3.558 111.046 114.554 0.084 0.000 2.870 90 T HA 0.640 4.991 4.350 0.002 0.000 0.277 90 T C -0.146 174.616 174.700 0.104 0.000 1.000 90 T CA -0.201 61.947 62.100 0.080 0.000 0.982 90 T CB 1.033 69.945 68.868 0.073 0.000 1.249 90 T HN 1.819 nan 8.240 nan 0.000 0.589 91 C N -1.392 117.972 119.300 0.106 0.000 3.292 91 C HA 0.823 5.284 4.460 0.002 0.000 0.368 91 C C 0.222 175.268 174.990 0.093 0.000 1.141 91 C CA -0.822 58.280 59.018 0.139 0.000 1.194 91 C CB 0.586 28.457 27.740 0.218 0.000 1.533 91 C HN 1.355 nan 8.230 nan 0.000 0.532 92 G N 1.078 109.920 108.800 0.070 0.000 2.353 92 G HA2 0.706 4.667 3.960 0.002 0.000 0.284 92 G HA3 0.706 4.667 3.960 0.002 0.000 0.284 92 G C 0.177 175.034 174.900 -0.071 0.000 1.172 92 G CA 0.276 45.372 45.100 -0.007 0.000 0.854 92 G HN 1.772 nan 8.290 nan 0.000 0.485 93 A N 1.992 124.682 122.820 -0.217 0.000 2.371 93 A HA 0.631 4.952 4.320 0.002 0.000 0.257 93 A C 0.794 178.049 177.584 -0.550 0.000 1.089 93 A CA -0.449 51.359 52.037 -0.380 0.000 0.794 93 A CB 0.569 19.253 19.000 -0.527 0.000 1.029 93 A HN 0.641 nan 8.150 nan 0.000 0.488 94 I N 0.239 120.645 120.570 -0.273 0.000 3.196 94 I HA 0.049 4.220 4.170 0.002 0.000 0.248 94 I C 0.902 177.029 176.117 0.015 0.000 1.105 94 I CA -0.023 61.208 61.300 -0.116 0.000 1.482 94 I CB -0.177 37.827 38.000 0.008 0.000 1.400 94 I HN 0.715 nan 8.210 nan 0.000 0.464 95 D N 1.975 122.410 120.400 0.059 0.000 2.533 95 D HA -0.089 4.552 4.640 0.002 0.000 0.236 95 D C 1.125 177.555 176.300 0.216 0.000 1.137 95 D CA 0.303 54.384 54.000 0.134 0.000 0.867 95 D CB 1.113 41.999 40.800 0.142 0.000 1.170 95 D HN 0.144 nan 8.370 nan 0.000 0.474 96 M N 2.585 122.327 119.600 0.236 0.000 2.192 96 M HA -0.219 4.262 4.480 0.002 0.000 0.259 96 M C 1.182 177.688 176.300 0.343 0.000 1.071 96 M CA 1.684 57.166 55.300 0.304 0.000 1.082 96 M CB 0.008 32.740 32.600 0.220 0.000 1.373 96 M HN 0.390 nan 8.290 nan 0.000 0.408 97 D N -0.365 120.119 120.400 0.140 0.000 2.367 97 D HA 0.132 4.773 4.640 0.002 0.000 0.207 97 D C 0.406 176.359 176.300 -0.579 0.000 1.034 97 D CA 0.254 54.190 54.000 -0.107 0.000 0.861 97 D CB 0.414 41.216 40.800 0.004 0.000 0.943 97 D HN 0.262 nan 8.370 nan 0.000 0.515 98 I N 3.000 123.433 120.570 -0.229 0.000 2.517 98 I HA 0.028 4.199 4.170 0.002 0.000 0.285 98 I C 0.610 176.643 176.117 -0.140 0.000 1.106 98 I CA 0.417 61.597 61.300 -0.201 0.000 1.402 98 I CB -0.023 37.944 38.000 -0.056 0.000 1.399 98 I HN -0.077 nan 8.210 nan 0.000 0.535 99 H N 3.229 122.395 119.070 0.160 0.000 2.754 99 H HA 0.263 4.820 4.556 0.001 0.000 0.352 99 H C 0.066 175.474 175.328 0.134 0.000 1.213 99 H CA -0.843 55.324 56.048 0.197 0.000 1.244 99 H CB 1.070 30.938 29.762 0.176 0.000 1.843 99 H HN 0.389 nan 8.280 nan 0.000 0.587 100 T N 1.631 116.359 114.554 0.291 0.000 2.905 100 T HA 0.008 4.359 4.350 0.002 0.000 0.299 100 T C 1.033 175.815 174.700 0.137 0.000 1.024 100 T CA 0.687 62.892 62.100 0.175 0.000 1.151 100 T CB -0.144 68.815 68.868 0.151 0.000 0.987 100 T HN 0.802 nan 8.240 nan 0.000 0.535 101 R N 2.003 122.564 120.500 0.102 0.000 3.951 101 R HA -0.169 4.172 4.340 0.002 0.000 0.352 101 R C -0.934 175.410 176.300 0.074 0.000 1.178 101 R CA 1.236 57.387 56.100 0.084 0.000 0.949 101 R CB -2.474 27.875 30.300 0.083 0.000 1.452 101 R HN 0.549 nan 8.270 nan 0.000 0.540 102 D N 0.851 121.296 120.400 0.074 0.000 2.363 102 D HA 0.418 5.059 4.640 0.002 0.000 0.240 102 D C 0.557 176.868 176.300 0.019 0.000 1.236 102 D CA 0.161 54.189 54.000 0.047 0.000 0.927 102 D CB 0.491 41.314 40.800 0.038 0.000 1.150 102 D HN 0.295 nan 8.370 nan 0.000 0.458 103 I N 0.791 121.360 120.570 -0.002 0.000 2.406 103 I HA 0.265 4.436 4.170 0.002 0.000 0.290 103 I C -0.756 175.328 176.117 -0.054 0.000 0.999 103 I CA -0.697 60.583 61.300 -0.035 0.000 1.124 103 I CB 1.715 39.690 38.000 -0.042 0.000 1.289 103 I HN -0.078 nan 8.210 nan 0.000 0.441 104 V N 7.284 127.132 119.914 -0.110 0.000 2.604 104 V HA 0.520 4.641 4.120 0.002 0.000 0.305 104 V C -0.208 175.704 176.094 -0.303 0.000 1.043 104 V CA -0.585 61.627 62.300 -0.146 0.000 0.888 104 V CB 2.098 33.861 31.823 -0.100 0.000 0.995 104 V HN 0.454 nan 8.190 nan 0.000 0.429 105 I N 4.275 124.735 120.570 -0.184 0.000 2.406 105 I HA 0.476 4.647 4.170 0.002 0.000 0.290 105 I C -1.049 175.082 176.117 0.024 0.000 0.999 105 I CA -0.299 60.906 61.300 -0.159 0.000 1.124 105 I CB 1.597 39.558 38.000 -0.065 0.000 1.289 105 I HN 0.357 nan 8.210 nan 0.000 0.441 106 F N 3.487 123.495 119.950 0.096 0.000 2.408 106 F HA 0.261 4.790 4.527 0.002 0.000 0.344 106 F C 1.641 177.500 175.800 0.098 0.000 1.112 106 F CA -1.209 56.874 58.000 0.139 0.000 1.096 106 F CB 1.369 40.517 39.000 0.246 0.000 1.129 106 F HN 0.534 nan 8.300 nan 0.000 0.486 107 T N -1.926 112.795 114.554 0.279 0.000 2.978 107 T HA 0.174 4.525 4.350 0.002 0.000 0.262 107 T C 0.525 175.287 174.700 0.103 0.000 1.063 107 T CA 0.831 63.007 62.100 0.127 0.000 1.140 107 T CB -0.142 68.782 68.868 0.093 0.000 0.886 107 T HN 0.522 nan 8.240 nan 0.000 0.470 108 S N -0.329 115.504 115.700 0.222 0.000 2.661 108 S HA 0.735 5.206 4.470 0.002 0.000 0.268 108 S C -1.823 172.951 174.600 0.290 0.000 1.162 108 S CA -0.814 57.563 58.200 0.295 0.000 0.817 108 S CB 1.383 64.671 63.200 0.146 0.000 1.141 108 S HN 0.958 nan 8.310 nan 0.000 0.477 109 A N 0.288 123.261 122.820 0.255 0.000 2.414 109 A HA 0.834 5.154 4.320 0.002 0.000 0.286 109 A C 0.226 177.861 177.584 0.085 0.000 1.073 109 A CA -0.227 51.840 52.037 0.050 0.000 0.727 109 A CB 0.742 19.645 19.000 -0.163 0.000 1.215 109 A HN 1.647 nan 8.150 nan 0.000 0.430 110 G N 0.376 109.321 108.800 0.241 0.000 2.606 110 G HA2 0.526 4.487 3.960 0.002 0.000 0.252 110 G HA3 0.526 4.487 3.960 0.002 0.000 0.252 110 G C -0.028 174.714 174.900 -0.263 0.000 1.206 110 G CA 0.530 45.784 45.100 0.257 0.000 0.861 110 G HN 1.099 nan 8.290 nan 0.000 0.561 111 T N -1.558 112.844 114.554 -0.253 0.000 2.932 111 T HA 0.292 4.643 4.350 0.002 0.000 0.318 111 T C 0.644 175.244 174.700 -0.166 0.000 1.265 111 T CA -0.489 61.241 62.100 -0.618 0.000 1.036 111 T CB 0.915 69.552 68.868 -0.385 0.000 1.209 111 T HN 0.669 nan 8.240 nan 0.000 0.484 112 N N 1.669 120.273 118.700 -0.160 0.000 2.270 112 N HA 0.104 4.845 4.740 0.002 0.000 0.198 112 N C 0.577 176.079 175.510 -0.012 0.000 1.117 112 N CA -0.541 52.557 53.050 0.080 0.000 0.845 112 N CB 0.512 39.127 38.487 0.214 0.000 0.980 112 N HN 0.328 nan 8.380 nan 0.000 0.486 113 S N 0.844 116.493 115.700 -0.085 0.000 2.617 113 S HA 0.136 4.607 4.470 0.002 0.000 0.269 113 S C 0.826 175.403 174.600 -0.038 0.000 1.292 113 S CA -0.539 57.621 58.200 -0.067 0.000 1.010 113 S CB 1.878 65.014 63.200 -0.107 0.000 0.944 113 S HN 0.204 nan 8.310 nan 0.000 0.536 114 K N 2.595 122.979 120.400 -0.027 0.000 2.404 114 K HA 0.278 4.599 4.320 0.002 0.000 0.194 114 K C 1.540 178.127 176.600 -0.021 0.000 1.023 114 K CA 0.096 56.375 56.287 -0.014 0.000 1.094 114 K CB -0.121 32.373 32.500 -0.009 0.000 0.841 114 K HN 0.694 nan 8.250 nan 0.000 0.523 115 I N 1.242 121.787 120.570 -0.043 0.000 2.127 115 I HA -0.377 3.794 4.170 0.002 0.000 0.241 115 I C 1.381 177.466 176.117 -0.053 0.000 1.075 115 I CA 1.697 62.964 61.300 -0.054 0.000 1.334 115 I CB -0.344 37.609 38.000 -0.079 0.000 1.040 115 I HN 0.323 nan 8.210 nan 0.000 0.405 116 N N 0.142 118.806 118.700 -0.060 0.000 2.244 116 N HA -0.124 4.617 4.740 0.002 0.000 0.183 116 N C 1.914 177.463 175.510 0.066 0.000 1.016 116 N CA 0.583 53.598 53.050 -0.059 0.000 0.866 116 N CB -0.025 38.414 38.487 -0.079 0.000 0.980 116 N HN 0.289 nan 8.380 nan 0.000 0.430 117 R N 0.893 121.433 120.500 0.066 0.000 2.073 117 R HA -0.024 4.317 4.340 0.002 0.000 0.234 117 R C 2.097 178.419 176.300 0.035 0.000 1.134 117 R CA 0.995 57.140 56.100 0.076 0.000 0.952 117 R CB -0.385 29.940 30.300 0.041 0.000 0.850 117 R HN 0.258 nan 8.270 nan 0.000 0.433 118 I N 0.597 121.172 120.570 0.009 0.000 2.335 118 I HA -0.299 3.872 4.170 0.002 0.000 0.251 118 I C 2.252 178.374 176.117 0.009 0.000 1.129 118 I CA 1.443 62.740 61.300 -0.005 0.000 1.402 118 I CB -0.202 37.789 38.000 -0.015 0.000 1.069 118 I HN 0.168 nan 8.210 nan 0.000 0.424 119 R N -0.531 119.987 120.500 0.029 0.000 2.200 119 R HA 0.020 4.361 4.340 0.002 0.000 0.208 119 R C 1.039 177.445 176.300 0.176 0.000 1.033 119 R CA 0.731 56.858 56.100 0.046 0.000 1.000 119 R CB 0.159 30.437 30.300 -0.036 0.000 0.906 119 R HN 0.264 nan 8.270 nan 0.000 0.462 120 F N 0.749 120.696 119.950 -0.005 0.000 2.818 120 F HA 0.279 4.807 4.527 0.001 0.000 0.369 120 F C -0.080 175.706 175.800 -0.023 0.000 1.327 120 F CA -0.437 57.601 58.000 0.063 0.000 1.211 120 F CB 0.321 39.448 39.000 0.212 0.000 1.036 120 F HN -0.116 nan 8.300 nan 0.000 0.510 121 M N 1.209 120.713 119.600 -0.160 0.000 2.612 121 M HA -0.341 4.140 4.480 0.002 0.000 0.194 121 M C 0.339 176.300 176.300 -0.565 0.000 0.530 121 M CA 1.523 56.610 55.300 -0.355 0.000 0.548 121 M CB -1.620 30.728 32.600 -0.419 0.000 2.013 121 M HN 0.496 nan 8.290 nan 0.000 0.711 122 D N -1.400 118.823 120.400 -0.296 0.000 3.090 122 D HA -0.148 4.492 4.640 0.002 0.000 0.215 122 D C -0.182 176.013 176.300 -0.176 0.000 1.140 122 D CA 1.476 55.355 54.000 -0.202 0.000 0.937 122 D CB -0.179 40.511 40.800 -0.184 0.000 1.108 122 D HN 0.719 nan 8.370 nan 0.000 0.420 123 H N -0.125 118.950 119.070 0.008 0.000 2.580 123 H HA 0.486 5.043 4.556 0.002 0.000 0.324 123 H C -0.017 175.471 175.328 0.267 0.000 1.436 123 H CA -0.383 55.697 56.048 0.054 0.000 1.464 123 H CB 0.276 29.952 29.762 -0.144 0.000 1.752 123 H HN -0.034 nan 8.280 nan 0.000 0.726 124 D N 0.773 121.425 120.400 0.420 0.000 2.393 124 D HA 0.069 4.710 4.640 0.002 0.000 0.232 124 D C -0.510 176.021 176.300 0.386 0.000 1.192 124 D CA 0.032 54.230 54.000 0.329 0.000 0.882 124 D CB -0.453 40.457 40.800 0.185 0.000 1.038 124 D HN 0.291 nan 8.370 nan 0.000 0.499 125 Y N 4.158 124.583 120.300 0.209 0.000 2.327 125 Y HA 0.341 4.892 4.550 0.001 0.000 0.336 125 Y C -1.939 173.922 175.900 -0.064 0.000 1.035 125 Y CA -2.091 55.925 58.100 -0.140 0.000 1.165 125 Y CB 1.133 39.421 38.460 -0.286 0.000 1.181 125 Y HN 0.246 nan 8.280 nan 0.000 0.494 126 P HA 0.251 nan 4.420 nan 0.000 0.273 126 P C -1.106 176.306 177.300 0.185 0.000 1.531 126 P CA -0.324 62.780 63.100 0.006 0.000 1.027 126 P CB 0.754 32.396 31.700 -0.096 0.000 1.387 127 A N 3.712 126.753 122.820 0.368 0.000 2.594 127 A HA 0.263 4.584 4.320 0.002 0.000 0.291 127 A C 0.422 178.319 177.584 0.522 0.000 1.374 127 A CA 0.470 52.775 52.037 0.446 0.000 1.025 127 A CB -0.952 18.196 19.000 0.247 0.000 1.072 127 A HN 0.464 nan 8.150 nan 0.000 0.555 128 T N 2.334 117.081 114.554 0.321 0.000 2.794 128 T HA 0.576 4.926 4.350 0.002 0.000 0.280 128 T C 0.557 174.980 174.700 -0.461 0.000 0.987 128 T CA 0.199 62.310 62.100 0.018 0.000 0.993 128 T CB 1.550 70.406 68.868 -0.021 0.000 0.939 128 T HN 0.933 nan 8.240 nan 0.000 0.449 129 A N 2.898 125.184 122.820 -0.889 0.000 2.445 129 A HA 0.488 4.809 4.320 0.002 0.000 0.242 129 A C 0.684 178.041 177.584 -0.378 0.000 1.075 129 A CA -0.491 50.907 52.037 -1.065 0.000 0.777 129 A CB -0.001 18.552 19.000 -0.745 0.000 1.013 129 A HN 0.769 nan 8.150 nan 0.000 0.493 130 S N 1.167 116.715 115.700 -0.252 0.000 2.537 130 S HA 0.108 4.579 4.470 0.002 0.000 0.286 130 S C 0.746 175.342 174.600 -0.006 0.000 1.299 130 S CA -0.159 58.000 58.200 -0.068 0.000 1.067 130 S CB 0.049 63.230 63.200 -0.031 0.000 0.864 130 S HN 0.679 nan 8.310 nan 0.000 0.494 131 F N 3.466 123.367 119.950 -0.082 0.000 2.126 131 F HA -0.195 4.333 4.527 0.002 0.000 0.299 131 F C 1.651 177.429 175.800 -0.037 0.000 1.096 131 F CA 1.831 59.795 58.000 -0.059 0.000 1.255 131 F CB -0.353 38.619 39.000 -0.046 0.000 0.997 131 F HN 0.546 nan 8.300 nan 0.000 0.479 132 D N 0.359 120.682 120.400 -0.128 0.000 2.103 132 D HA -0.203 4.438 4.640 0.002 0.000 0.190 132 D C 2.569 178.746 176.300 -0.204 0.000 0.997 132 D CA 2.109 55.994 54.000 -0.192 0.000 0.833 132 D CB -0.859 39.925 40.800 -0.027 0.000 0.961 132 D HN 0.267 nan 8.370 nan 0.000 0.447 133 V N 0.915 120.758 119.914 -0.118 0.000 2.332 133 V HA -0.228 3.893 4.120 0.002 0.000 0.248 133 V C 2.707 178.723 176.094 -0.131 0.000 1.055 133 V CA 1.174 63.418 62.300 -0.093 0.000 1.038 133 V CB -0.539 31.256 31.823 -0.048 0.000 0.651 133 V HN 0.057 nan 8.190 nan 0.000 0.450 134 V N -1.290 118.525 119.914 -0.166 0.000 2.343 134 V HA -0.317 3.804 4.120 0.002 0.000 0.247 134 V C 2.520 178.490 176.094 -0.206 0.000 1.051 134 V CA 2.231 64.439 62.300 -0.153 0.000 1.036 134 V CB -0.828 30.928 31.823 -0.112 0.000 0.654 134 V HN 0.725 nan 8.190 nan 0.000 0.451 135 C N 0.250 119.333 119.300 -0.362 0.000 2.446 135 C HA -0.051 4.410 4.460 0.002 0.000 0.277 135 C C 3.096 177.969 174.990 -0.195 0.000 1.275 135 C CA 0.803 59.610 59.018 -0.352 0.000 1.727 135 C CB -1.186 26.205 27.740 -0.581 0.000 2.010 135 C HN 0.600 nan 8.230 nan 0.000 0.486 136 A N -0.182 122.539 122.820 -0.166 0.000 1.972 136 A HA -0.059 4.262 4.320 0.002 0.000 0.219 136 A C 2.104 179.634 177.584 -0.091 0.000 1.169 136 A CA 1.568 53.544 52.037 -0.102 0.000 0.635 136 A CB -0.534 18.418 19.000 -0.081 0.000 0.810 136 A HN 0.658 nan 8.150 nan 0.000 0.446 137 L N -0.848 120.315 121.223 -0.099 0.000 2.044 137 L HA -0.119 4.222 4.340 0.002 0.000 0.205 137 L C 2.545 179.368 176.870 -0.079 0.000 1.075 137 L CA 0.923 55.710 54.840 -0.089 0.000 0.747 137 L CB -0.511 41.496 42.059 -0.087 0.000 0.903 137 L HN 0.233 nan 8.230 nan 0.000 0.435 138 V N -0.115 119.752 119.914 -0.080 0.000 2.255 138 V HA -0.322 3.799 4.120 0.002 0.000 0.247 138 V C 2.154 178.217 176.094 -0.052 0.000 1.051 138 V CA 2.050 64.313 62.300 -0.061 0.000 1.018 138 V CB -0.594 31.192 31.823 -0.061 0.000 0.641 138 V HN 0.432 nan 8.190 nan 0.000 0.445 139 D N 0.497 120.862 120.400 -0.058 0.000 2.104 139 D HA -0.168 4.473 4.640 0.002 0.000 0.194 139 D C 2.229 178.510 176.300 -0.032 0.000 0.994 139 D CA 1.805 55.781 54.000 -0.040 0.000 0.830 139 D CB -0.515 40.263 40.800 -0.038 0.000 0.959 139 D HN 0.443 nan 8.370 nan 0.000 0.452 140 A N 1.036 123.831 122.820 -0.042 0.000 1.908 140 A HA -0.112 4.209 4.320 0.002 0.000 0.218 140 A C 2.333 179.894 177.584 -0.038 0.000 1.181 140 A CA 2.516 54.529 52.037 -0.039 0.000 0.627 140 A CB -0.800 18.166 19.000 -0.057 0.000 0.818 140 A HN 0.255 nan 8.150 nan 0.000 0.445 141 A N -0.594 122.199 122.820 -0.044 0.000 1.902 141 A HA -0.169 4.152 4.320 0.002 0.000 0.217 141 A C 2.161 179.731 177.584 -0.023 0.000 1.181 141 A CA 1.945 53.959 52.037 -0.038 0.000 0.623 141 A CB -0.425 18.550 19.000 -0.041 0.000 0.818 141 A HN 0.531 nan 8.150 nan 0.000 0.443 142 K N -0.456 119.932 120.400 -0.020 0.000 2.057 142 K HA -0.150 4.171 4.320 0.002 0.000 0.206 142 K C 1.967 178.563 176.600 -0.007 0.000 1.050 142 K CA 1.525 57.805 56.287 -0.011 0.000 0.935 142 K CB -0.154 32.340 32.500 -0.010 0.000 0.715 142 K HN 0.613 nan 8.250 nan 0.000 0.439 143 E N 0.311 120.506 120.200 -0.008 0.000 2.118 143 E HA -0.160 4.191 4.350 0.002 0.000 0.195 143 E C 1.662 178.262 176.600 -0.001 0.000 0.992 143 E CA 1.072 57.471 56.400 -0.002 0.000 0.804 143 E CB 0.070 29.770 29.700 0.000 0.000 0.741 143 E HN 0.274 nan 8.360 nan 0.000 0.458 144 L N -0.095 121.124 121.223 -0.007 0.000 2.591 144 L HA 0.112 4.453 4.340 0.002 0.000 0.228 144 L C 0.161 177.029 176.870 -0.003 0.000 1.133 144 L CA -0.080 54.757 54.840 -0.005 0.000 0.880 144 L CB -0.173 41.878 42.059 -0.013 0.000 1.033 144 L HN 0.130 nan 8.230 nan 0.000 0.450 145 N N 0.241 118.939 118.700 -0.003 0.000 2.725 145 N HA -0.196 4.545 4.740 0.002 0.000 0.249 145 N C -0.484 175.025 175.510 -0.001 0.000 1.103 145 N CA 0.366 53.416 53.050 -0.000 0.000 0.707 145 N CB -0.931 37.559 38.487 0.004 0.000 1.043 145 N HN 0.269 nan 8.380 nan 0.000 0.553 146 I N 1.068 121.634 120.570 -0.008 0.000 2.321 146 I HA 0.317 4.488 4.170 0.002 0.000 0.291 146 I C -1.840 174.271 176.117 -0.009 0.000 0.998 146 I CA -1.882 59.413 61.300 -0.009 0.000 1.227 146 I CB 1.057 39.045 38.000 -0.020 0.000 1.368 146 I HN -0.112 nan 8.210 nan 0.000 0.466 147 P HA 0.280 nan 4.420 nan 0.000 0.271 147 P C -1.050 176.247 177.300 -0.005 0.000 1.220 147 P CA -0.214 62.886 63.100 0.001 0.000 0.768 147 P CB 1.207 32.914 31.700 0.012 0.000 0.848 148 A N 2.901 125.715 122.820 -0.010 0.000 2.408 148 A HA 0.532 4.853 4.320 0.002 0.000 0.295 148 A C -0.508 177.071 177.584 -0.009 0.000 1.040 148 A CA -0.759 51.267 52.037 -0.018 0.000 0.707 148 A CB 1.116 20.095 19.000 -0.034 0.000 1.235 148 A HN 0.318 nan 8.150 nan 0.000 0.418 149 K N 0.319 120.717 120.400 -0.002 0.000 2.154 149 K HA 0.621 4.942 4.320 0.002 0.000 0.264 149 K C -0.642 175.976 176.600 0.029 0.000 1.008 149 K CA 0.070 56.367 56.287 0.016 0.000 0.937 149 K CB 1.362 33.878 32.500 0.027 0.000 1.002 149 K HN 0.433 nan 8.250 nan 0.000 0.469 150 V N 1.626 121.568 119.914 0.046 0.000 2.577 150 V HA 0.859 4.980 4.120 0.002 0.000 0.303 150 V C 0.189 176.337 176.094 0.090 0.000 1.042 150 V CA -0.358 61.982 62.300 0.067 0.000 0.872 150 V CB 1.388 33.237 31.823 0.042 0.000 0.998 150 V HN 0.946 nan 8.190 nan 0.000 0.423 151 G N 4.022 112.909 108.800 0.144 0.000 2.336 151 G HA2 0.281 4.242 3.960 0.002 0.000 0.286 151 G HA3 0.281 4.242 3.960 0.002 0.000 0.286 151 G C -1.601 173.391 174.900 0.154 0.000 1.269 151 G CA -0.986 44.181 45.100 0.112 0.000 0.873 151 G HN 0.536 nan 8.290 nan 0.000 0.494 152 K N -0.137 120.270 120.400 0.012 0.000 2.185 152 K HA 0.562 4.883 4.320 0.002 0.000 0.271 152 K C 0.415 176.965 176.600 -0.083 0.000 1.013 152 K CA 0.103 56.343 56.287 -0.080 0.000 0.943 152 K CB 1.580 33.835 32.500 -0.410 0.000 0.998 152 K HN 0.712 nan 8.250 nan 0.000 0.468 153 G N 1.091 109.655 108.800 -0.393 0.000 2.597 153 G HA2 0.584 4.544 3.960 0.002 0.000 0.317 153 G HA3 0.584 4.544 3.960 0.002 0.000 0.317 153 G C -1.726 173.167 174.900 -0.012 0.000 1.230 153 G CA -0.494 44.189 45.100 -0.695 0.000 0.996 153 G HN 0.459 nan 8.290 nan 0.000 0.490 154 F N 0.633 120.462 119.950 -0.202 0.000 2.518 154 F HA 0.575 5.103 4.527 0.002 0.000 0.323 154 F C -0.070 175.624 175.800 -0.177 0.000 1.129 154 F CA -0.871 57.018 58.000 -0.185 0.000 0.920 154 F CB 2.227 41.012 39.000 -0.358 0.000 1.160 154 F HN 0.294 nan 8.300 nan 0.000 0.440 155 S N 4.153 119.408 115.700 -0.743 0.000 2.410 155 S HA 0.276 4.747 4.470 0.002 0.000 0.304 155 S C 0.008 174.135 174.600 -0.789 0.000 1.095 155 S CA -0.454 57.405 58.200 -0.569 0.000 1.089 155 S CB 1.033 63.978 63.200 -0.426 0.000 0.968 155 S HN 0.729 nan 8.310 nan 0.000 0.480 156 T N 1.441 115.761 114.554 -0.390 0.000 2.922 156 T HA 0.196 4.547 4.350 0.002 0.000 0.285 156 T C 0.470 175.107 174.700 -0.105 0.000 1.005 156 T CA -0.550 61.442 62.100 -0.179 0.000 1.061 156 T CB 0.657 69.575 68.868 0.083 0.000 1.007 156 T HN 0.420 nan 8.240 nan 0.000 0.502 157 D N 1.719 122.088 120.400 -0.051 0.000 2.346 157 D HA 0.147 4.788 4.640 0.002 0.000 0.206 157 D C -0.214 176.112 176.300 0.043 0.000 1.001 157 D CA 0.391 54.382 54.000 -0.014 0.000 0.871 157 D CB 0.246 41.036 40.800 -0.015 0.000 0.943 157 D HN 0.183 nan 8.370 nan 0.000 0.518 158 L N 1.438 122.699 121.223 0.063 0.000 2.356 158 L HA 0.199 4.540 4.340 0.002 0.000 0.264 158 L C 0.669 177.590 176.870 0.084 0.000 1.029 158 L CA -0.647 54.250 54.840 0.096 0.000 0.897 158 L CB 0.513 42.623 42.059 0.084 0.000 1.256 158 L HN -0.144 nan 8.230 nan 0.000 0.444 159 F N 3.607 123.526 119.950 -0.051 0.000 2.065 159 F HA -0.192 4.337 4.527 0.002 0.000 0.298 159 F C 0.561 176.207 175.800 -0.256 0.000 1.112 159 F CA 1.440 59.326 58.000 -0.191 0.000 1.212 159 F CB -0.026 38.779 39.000 -0.324 0.000 0.975 159 F HN 0.337 nan 8.300 nan 0.000 0.476 160 Y N 1.539 121.935 120.300 0.160 0.000 2.600 160 Y HA 0.165 4.716 4.550 0.001 0.000 0.351 160 Y C 0.091 175.998 175.900 0.011 0.000 1.042 160 Y CA -0.876 57.255 58.100 0.051 0.000 1.333 160 Y CB -0.448 38.098 38.460 0.144 0.000 1.172 160 Y HN -0.043 nan 8.280 nan 0.000 0.517 161 N N 5.668 124.403 118.700 0.058 0.000 2.414 161 N HA 0.161 4.902 4.740 0.002 0.000 0.256 161 N C -1.639 173.894 175.510 0.038 0.000 1.029 161 N CA -2.105 50.965 53.050 0.033 0.000 0.948 161 N CB 1.304 39.778 38.487 -0.023 0.000 1.102 161 N HN 0.298 nan 8.380 nan 0.000 0.496 162 P HA -0.051 nan 4.420 nan 0.000 0.229 162 P C -0.410 176.897 177.300 0.012 0.000 1.160 162 P CA 0.775 63.894 63.100 0.032 0.000 0.777 162 P CB 0.431 32.151 31.700 0.034 0.000 0.814 163 Q N 0.708 120.509 119.800 0.002 0.000 2.844 163 Q HA 0.094 4.435 4.340 0.002 0.000 0.235 163 Q C 1.125 177.106 176.000 -0.031 0.000 1.336 163 Q CA 0.037 55.830 55.803 -0.017 0.000 1.026 163 Q CB 0.059 28.782 28.738 -0.026 0.000 1.513 163 Q HN 0.245 nan 8.270 nan 0.000 0.577 164 T N -1.746 112.796 114.554 -0.020 0.000 2.977 164 T HA -0.159 4.192 4.350 0.002 0.000 0.271 164 T C 0.976 175.655 174.700 -0.035 0.000 1.105 164 T CA 1.176 63.262 62.100 -0.024 0.000 1.116 164 T CB 0.108 68.970 68.868 -0.009 0.000 0.878 164 T HN 0.413 nan 8.240 nan 0.000 0.509 165 E N 0.946 121.123 120.200 -0.037 0.000 2.435 165 E HA 0.227 4.578 4.350 0.002 0.000 0.195 165 E C 1.785 178.345 176.600 -0.066 0.000 1.029 165 E CA 0.078 56.454 56.400 -0.039 0.000 0.865 165 E CB -0.495 29.189 29.700 -0.027 0.000 0.833 165 E HN 0.438 nan 8.360 nan 0.000 0.510 166 L N 0.548 121.712 121.223 -0.098 0.000 2.141 166 L HA 0.029 4.370 4.340 0.002 0.000 0.209 166 L C 2.065 178.808 176.870 -0.213 0.000 1.094 166 L CA 1.535 56.271 54.840 -0.172 0.000 0.763 166 L CB -0.494 41.435 42.059 -0.217 0.000 0.908 166 L HN 0.131 nan 8.230 nan 0.000 0.437 167 A N -0.864 121.862 122.820 -0.157 0.000 1.873 167 A HA -0.245 4.076 4.320 0.002 0.000 0.215 167 A C 2.271 179.798 177.584 -0.094 0.000 1.186 167 A CA 1.602 53.554 52.037 -0.142 0.000 0.616 167 A CB -0.729 18.216 19.000 -0.091 0.000 0.823 167 A HN 0.521 nan 8.150 nan 0.000 0.442 168 Q N -0.283 119.481 119.800 -0.059 0.000 2.170 168 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 168 Q C 1.839 177.821 176.000 -0.029 0.000 0.976 168 Q CA 1.295 57.078 55.803 -0.033 0.000 0.858 168 Q CB -0.455 28.270 28.738 -0.022 0.000 0.907 168 Q HN 0.651 nan 8.270 nan 0.000 0.433 169 L N -0.819 120.383 121.223 -0.035 0.000 2.027 169 L HA -0.148 4.193 4.340 0.002 0.000 0.206 169 L C 2.140 179.071 176.870 0.102 0.000 1.074 169 L CA 1.339 56.198 54.840 0.033 0.000 0.745 169 L CB -0.215 41.843 42.059 -0.002 0.000 0.898 169 L HN 0.399 nan 8.230 nan 0.000 0.433 170 M N -0.665 118.900 119.600 -0.059 0.000 2.149 170 M HA -0.252 4.229 4.480 0.002 0.000 0.261 170 M C 1.864 178.261 176.300 0.162 0.000 1.064 170 M CA 1.788 57.058 55.300 -0.049 0.000 1.102 170 M CB -0.574 31.784 32.600 -0.403 0.000 1.369 170 M HN 0.300 nan 8.290 nan 0.000 0.408 171 N N 0.961 119.680 118.700 0.031 0.000 2.142 171 N HA -0.151 4.590 4.740 0.002 0.000 0.186 171 N C 1.522 176.925 175.510 -0.179 0.000 1.023 171 N CA 1.298 54.333 53.050 -0.027 0.000 0.852 171 N CB -0.142 38.333 38.487 -0.020 0.000 0.998 171 N HN 0.167 nan 8.380 nan 0.000 0.424 172 K N -0.757 119.567 120.400 -0.127 0.000 2.089 172 K HA -0.160 4.161 4.320 0.002 0.000 0.210 172 K C 0.765 177.120 176.600 -0.407 0.000 1.048 172 K CA 1.313 57.439 56.287 -0.269 0.000 0.926 172 K CB -0.275 32.097 32.500 -0.213 0.000 0.714 172 K HN 0.266 nan 8.250 nan 0.000 0.448 173 F N -0.051 119.866 119.950 -0.055 0.000 2.732 173 F HA 0.117 4.645 4.527 0.001 0.000 0.303 173 F C 0.037 175.869 175.800 0.053 0.000 1.110 173 F CA 0.127 58.159 58.000 0.053 0.000 1.355 173 F CB 0.157 39.269 39.000 0.186 0.000 1.081 173 F HN 0.152 nan 8.300 nan 0.000 0.565 174 H N -1.461 117.727 119.070 0.198 0.000 2.826 174 H HA -0.187 4.370 4.556 0.001 0.000 0.306 174 H C -0.164 175.201 175.328 0.063 0.000 1.235 174 H CA 0.081 56.191 56.048 0.104 0.000 1.150 174 H CB -2.273 27.510 29.762 0.035 0.000 1.409 174 H HN 0.146 nan 8.280 nan 0.000 0.420 175 F N 0.304 120.323 119.950 0.115 0.000 2.495 175 F HA -0.020 4.507 4.527 0.001 0.000 0.365 175 F C 1.698 177.542 175.800 0.073 0.000 1.090 175 F CA -0.373 57.672 58.000 0.075 0.000 1.235 175 F CB 0.552 39.562 39.000 0.018 0.000 1.119 175 F HN -0.009 nan 8.300 nan 0.000 0.562 176 L N 2.858 124.225 121.223 0.240 0.000 2.044 176 L HA 0.189 4.530 4.340 0.002 0.000 0.205 176 L C 0.933 177.912 176.870 0.182 0.000 1.075 176 L CA 1.140 56.105 54.840 0.210 0.000 0.747 176 L CB -0.952 41.263 42.059 0.259 0.000 0.903 176 L HN 0.694 nan 8.230 nan 0.000 0.435 177 A N -2.275 120.682 122.820 0.227 0.000 2.608 177 A HA 0.621 4.942 4.320 0.002 0.000 0.292 177 A C -1.507 176.174 177.584 0.161 0.000 1.066 177 A CA -0.587 51.562 52.037 0.186 0.000 0.676 177 A CB 0.907 20.073 19.000 0.278 0.000 1.277 177 A HN -0.230 nan 8.150 nan 0.000 0.413 178 V N 1.550 121.537 119.914 0.121 0.000 2.472 178 V HA 0.652 4.773 4.120 0.002 0.000 0.290 178 V C 0.144 176.320 176.094 0.138 0.000 1.037 178 V CA -0.120 62.246 62.300 0.110 0.000 0.908 178 V CB 0.934 32.801 31.823 0.074 0.000 0.985 178 V HN 1.168 nan 8.190 nan 0.000 0.454 179 E N 3.851 124.115 120.200 0.107 0.000 2.489 179 E HA 0.676 5.027 4.350 0.002 0.000 0.201 179 E C -0.497 176.118 176.600 0.024 0.000 0.752 179 E CA -0.879 55.591 56.400 0.118 0.000 0.948 179 E CB 1.364 31.189 29.700 0.210 0.000 1.871 179 E HN 0.341 nan 8.360 nan 0.000 0.383 180 M N -0.431 119.175 119.600 0.010 0.000 3.039 180 M HA 0.336 4.817 4.480 0.002 0.000 0.442 180 M C -0.622 175.616 176.300 -0.104 0.000 1.408 180 M CA 0.246 55.517 55.300 -0.048 0.000 0.804 180 M CB 0.779 33.390 32.600 0.018 0.000 1.471 180 M HN 0.508 nan 8.290 nan 0.000 0.516 181 E N -1.299 118.813 120.200 -0.147 0.000 2.820 181 E HA 0.182 4.533 4.350 0.002 0.000 0.210 181 E C 1.532 177.948 176.600 -0.307 0.000 1.005 181 E CA 0.307 56.572 56.400 -0.225 0.000 1.678 181 E CB 0.367 29.899 29.700 -0.281 0.000 2.013 181 E HN 0.072 nan 8.360 nan 0.000 1.011 182 S N 1.156 116.662 115.700 -0.323 0.000 2.382 182 S HA -0.163 4.308 4.470 0.002 0.000 0.228 182 S C 2.079 176.116 174.600 -0.938 0.000 1.027 182 S CA 1.211 59.022 58.200 -0.649 0.000 0.991 182 S CB -0.299 62.615 63.200 -0.476 0.000 0.823 182 S HN 0.384 nan 8.310 nan 0.000 0.469 183 A N 1.296 123.781 122.820 -0.559 0.000 2.019 183 A HA 0.067 4.388 4.320 0.002 0.000 0.219 183 A C 2.217 179.622 177.584 -0.297 0.000 1.164 183 A CA 1.638 53.442 52.037 -0.388 0.000 0.644 183 A CB -1.113 17.711 19.000 -0.294 0.000 0.805 183 A HN 0.526 nan 8.150 nan 0.000 0.449 184 G N -0.595 108.032 108.800 -0.287 0.000 2.395 184 G HA2 -0.067 3.894 3.960 0.002 0.000 0.214 184 G HA3 -0.067 3.894 3.960 0.002 0.000 0.214 184 G C 1.539 176.345 174.900 -0.156 0.000 1.177 184 G CA 0.700 45.680 45.100 -0.200 0.000 0.794 184 G HN 0.386 nan 8.290 nan 0.000 0.532 185 L N -0.219 120.880 121.223 -0.207 0.000 1.970 185 L HA -0.069 4.272 4.340 0.002 0.000 0.212 185 L C 2.861 179.828 176.870 0.161 0.000 1.071 185 L CA 1.692 56.508 54.840 -0.039 0.000 0.751 185 L CB -0.459 41.556 42.059 -0.073 0.000 0.889 185 L HN 0.313 nan 8.230 nan 0.000 0.432 186 F N 0.077 120.056 119.950 0.048 0.000 2.091 186 F HA -0.228 4.300 4.527 0.001 0.000 0.299 186 F C -0.111 175.709 175.800 0.033 0.000 1.103 186 F CA 0.738 58.777 58.000 0.064 0.000 1.228 186 F CB -1.894 37.155 39.000 0.081 0.000 0.984 186 F HN 0.257 nan 8.300 nan 0.000 0.477 187 P HA -0.107 nan 4.420 nan 0.000 0.221 187 P C 1.425 178.698 177.300 -0.046 0.000 1.150 187 P CA 1.296 64.324 63.100 -0.120 0.000 0.800 187 P CB -0.088 31.257 31.700 -0.591 0.000 0.787 188 I N -0.616 119.982 120.570 0.046 0.000 2.252 188 I HA -0.211 3.960 4.170 0.002 0.000 0.245 188 I C 2.334 178.547 176.117 0.160 0.000 1.102 188 I CA 1.232 62.624 61.300 0.153 0.000 1.385 188 I CB -0.805 37.338 38.000 0.238 0.000 1.064 188 I HN -0.083 nan 8.210 nan 0.000 0.414 189 A N 0.889 123.760 122.820 0.085 0.000 1.883 189 A HA -0.263 4.058 4.320 0.002 0.000 0.217 189 A C 1.944 179.437 177.584 -0.151 0.000 1.186 189 A CA 2.257 54.136 52.037 -0.263 0.000 0.624 189 A CB -0.709 18.242 19.000 -0.081 0.000 0.822 189 A HN 0.342 nan 8.150 nan 0.000 0.444 190 D N -0.366 120.024 120.400 -0.018 0.000 2.116 190 D HA -0.170 4.471 4.640 0.002 0.000 0.193 190 D C 1.791 178.066 176.300 -0.041 0.000 0.998 190 D CA 1.429 55.429 54.000 0.000 0.000 0.836 190 D CB -0.605 40.250 40.800 0.091 0.000 0.951 190 D HN 0.328 nan 8.370 nan 0.000 0.449 191 L N -0.239 120.943 121.223 -0.069 0.000 2.081 191 L HA -0.206 4.135 4.340 0.002 0.000 0.212 191 L C 1.351 178.012 176.870 -0.349 0.000 1.080 191 L CA 1.710 56.426 54.840 -0.207 0.000 0.754 191 L CB -0.668 41.235 42.059 -0.260 0.000 0.893 191 L HN 0.097 nan 8.230 nan 0.000 0.433 192 Y N -0.204 120.028 120.300 -0.114 0.000 2.493 192 Y HA 0.405 4.956 4.550 0.002 0.000 0.275 192 Y C 1.692 177.515 175.900 -0.129 0.000 1.183 192 Y CA 0.072 58.101 58.100 -0.119 0.000 1.258 192 Y CB -0.318 38.058 38.460 -0.140 0.000 1.108 192 Y HN 0.249 nan 8.280 nan 0.000 0.521 193 G N 0.533 109.316 108.800 -0.029 0.000 2.283 193 G HA2 -0.197 3.764 3.960 0.002 0.000 0.280 193 G HA3 -0.197 3.764 3.960 0.002 0.000 0.280 193 G C 0.422 175.297 174.900 -0.042 0.000 1.029 193 G CA 0.363 45.448 45.100 -0.025 0.000 0.840 193 G HN 0.640 nan 8.290 nan 0.000 0.505 194 A N -0.883 121.854 122.820 -0.139 0.000 2.869 194 A HA 1.000 5.321 4.320 0.002 0.000 0.244 194 A C 0.539 178.042 177.584 -0.134 0.000 1.374 194 A CA -0.561 51.365 52.037 -0.185 0.000 0.913 194 A CB 1.038 19.747 19.000 -0.485 0.000 1.589 194 A HN 0.513 nan 8.150 nan 0.000 0.485 195 R N -1.700 118.766 120.500 -0.057 0.000 2.686 195 R HA 0.673 5.014 4.340 0.002 0.000 0.283 195 R C -1.047 175.338 176.300 0.142 0.000 0.978 195 R CA -0.336 55.783 56.100 0.032 0.000 0.897 195 R CB 2.356 32.686 30.300 0.049 0.000 1.192 195 R HN 0.965 nan 8.270 nan 0.000 0.457 196 A N 0.847 123.736 122.820 0.116 0.000 2.515 196 A HA 0.936 5.257 4.320 0.002 0.000 0.296 196 A C -0.976 176.649 177.584 0.068 0.000 1.094 196 A CA -0.616 51.544 52.037 0.204 0.000 0.718 196 A CB 2.297 21.535 19.000 0.395 0.000 1.307 196 A HN 0.778 nan 8.150 nan 0.000 0.408 197 G N -1.531 107.369 108.800 0.167 0.000 2.649 197 G HA2 0.582 4.543 3.960 0.002 0.000 0.290 197 G HA3 0.582 4.543 3.960 0.002 0.000 0.290 197 G C -1.575 173.494 174.900 0.282 0.000 1.426 197 G CA 0.137 45.312 45.100 0.125 0.000 0.794 197 G HN 1.832 nan 8.290 nan 0.000 0.483 198 C N 0.747 120.208 119.300 0.268 0.000 2.551 198 C HA 0.819 5.280 4.460 0.002 0.000 0.332 198 C C -0.692 174.274 174.990 -0.041 0.000 1.139 198 C CA -0.640 58.498 59.018 0.201 0.000 1.328 198 C CB -0.126 27.860 27.740 0.410 0.000 1.903 198 C HN 0.856 nan 8.230 nan 0.000 0.459 199 I N 5.411 125.916 120.570 -0.108 0.000 2.569 199 I HA 0.769 4.940 4.170 0.002 0.000 0.296 199 I C -0.891 175.097 176.117 -0.215 0.000 1.028 199 I CA -0.072 61.102 61.300 -0.209 0.000 1.082 199 I CB 1.538 39.451 38.000 -0.145 0.000 1.264 199 I HN 0.777 nan 8.210 nan 0.000 0.429 200 C N 4.538 123.668 119.300 -0.283 0.000 2.609 200 C HA 0.548 5.009 4.460 0.002 0.000 0.313 200 C C -0.083 174.844 174.990 -0.104 0.000 1.175 200 C CA -0.328 58.572 59.018 -0.197 0.000 1.434 200 C CB 1.852 29.406 27.740 -0.310 0.000 2.005 200 C HN 0.770 nan 8.230 nan 0.000 0.471 201 T N 3.002 117.545 114.554 -0.019 0.000 2.767 201 T HA 0.536 4.886 4.350 0.002 0.000 0.284 201 T C -0.457 174.268 174.700 0.042 0.000 0.973 201 T CA -0.236 61.877 62.100 0.021 0.000 0.996 201 T CB 0.509 69.417 68.868 0.066 0.000 0.927 201 T HN 0.500 nan 8.240 nan 0.000 0.456 202 V N 6.082 126.022 119.914 0.042 0.000 2.479 202 V HA 0.203 4.324 4.120 0.002 0.000 0.281 202 V C 1.523 177.656 176.094 0.065 0.000 1.031 202 V CA 0.520 62.850 62.300 0.051 0.000 1.038 202 V CB 0.886 32.735 31.823 0.042 0.000 0.981 202 V HN 1.099 nan 8.190 nan 0.000 0.478 203 S N 2.155 117.895 115.700 0.067 0.000 2.502 203 S HA 0.156 4.627 4.470 0.002 0.000 0.215 203 S C 0.307 174.955 174.600 0.079 0.000 1.009 203 S CA 0.118 58.361 58.200 0.071 0.000 0.908 203 S CB 0.140 63.380 63.200 0.068 0.000 0.801 203 S HN 0.896 nan 8.310 nan 0.000 0.505 204 D N -0.818 119.625 120.400 0.073 0.000 2.639 204 D HA 0.181 4.822 4.640 0.002 0.000 0.271 204 D C -1.809 174.525 176.300 0.057 0.000 1.254 204 D CA -0.508 53.542 54.000 0.083 0.000 0.810 204 D CB 0.707 41.557 40.800 0.083 0.000 1.351 204 D HN 0.110 nan 8.370 nan 0.000 0.427 205 H N 1.353 120.420 119.070 -0.005 0.000 2.646 205 H HA 0.197 4.754 4.556 0.001 0.000 0.328 205 H C 0.841 176.120 175.328 -0.082 0.000 0.998 205 H CA -0.622 55.379 56.048 -0.078 0.000 1.225 205 H CB 1.605 31.251 29.762 -0.193 0.000 1.457 205 H HN 0.506 nan 8.280 nan 0.000 0.505 206 I N 3.534 124.140 120.570 0.060 0.000 2.761 206 I HA -0.115 4.056 4.170 0.002 0.000 0.261 206 I C 0.808 176.979 176.117 0.090 0.000 1.198 206 I CA 0.839 62.155 61.300 0.027 0.000 1.482 206 I CB -0.256 37.700 38.000 -0.072 0.000 1.100 206 I HN 0.453 nan 8.210 nan 0.000 0.445 207 L N 0.553 121.918 121.223 0.237 0.000 2.071 207 L HA -0.010 4.331 4.340 0.002 0.000 0.201 207 L C 1.350 178.234 176.870 0.023 0.000 1.076 207 L CA 1.021 55.925 54.840 0.107 0.000 0.755 207 L CB -0.454 41.679 42.059 0.124 0.000 0.915 207 L HN 0.510 nan 8.230 nan 0.000 0.445 218 Q N -1.274 118.646 119.800 0.200 0.000 1.977 218 Q HA 0.202 4.542 4.340 0.002 0.000 0.214 218 Q C 0.624 176.721 176.000 0.162 0.000 0.740 218 Q CA 0.150 56.074 55.803 0.201 0.000 0.893 218 Q CB 0.960 29.758 28.738 0.101 0.000 1.203 218 Q HN 0.254 nan 8.270 nan 0.000 0.436 219 N N -0.622 118.167 118.700 0.148 0.000 2.984 219 N HA 0.069 4.810 4.740 0.002 0.000 0.235 219 N C 1.451 177.017 175.510 0.093 0.000 1.025 219 N CA 0.393 53.503 53.050 0.100 0.000 1.173 219 N CB 0.463 38.995 38.487 0.075 0.000 1.615 219 N HN -0.151 nan 8.380 nan 0.000 0.560 220 S N 0.220 115.982 115.700 0.105 0.000 2.383 220 S HA -0.065 4.406 4.470 0.002 0.000 0.227 220 S C 1.524 176.186 174.600 0.104 0.000 1.026 220 S CA 0.786 59.039 58.200 0.088 0.000 0.981 220 S CB -0.380 62.873 63.200 0.089 0.000 0.818 220 S HN 0.406 nan 8.310 nan 0.000 0.472 221 F N 2.084 122.041 119.950 0.013 0.000 2.146 221 F HA -0.093 4.435 4.527 0.001 0.000 0.298 221 F C 2.540 178.353 175.800 0.021 0.000 1.096 221 F CA 1.563 59.568 58.000 0.009 0.000 1.275 221 F CB -0.326 38.687 39.000 0.020 0.000 1.008 221 F HN 0.161 nan 8.300 nan 0.000 0.480 222 Q N 0.740 120.513 119.800 -0.044 0.000 2.050 222 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 222 Q C 1.892 177.809 176.000 -0.138 0.000 0.980 222 Q CA 2.260 58.017 55.803 -0.075 0.000 0.840 222 Q CB -0.423 28.367 28.738 0.086 0.000 0.898 222 Q HN 0.628 nan 8.270 nan 0.000 0.424 223 N N -0.069 118.582 118.700 -0.081 0.000 2.120 223 N HA -0.161 4.580 4.740 0.002 0.000 0.188 223 N C 1.934 177.354 175.510 -0.151 0.000 1.024 223 N CA 1.221 54.220 53.050 -0.085 0.000 0.852 223 N CB -0.134 38.333 38.487 -0.034 0.000 1.003 223 N HN 0.245 nan 8.380 nan 0.000 0.424 224 M N 0.232 119.727 119.600 -0.175 0.000 2.108 224 M HA -0.166 4.315 4.480 0.002 0.000 0.261 224 M C 1.525 177.636 176.300 -0.315 0.000 1.066 224 M CA 1.379 56.557 55.300 -0.203 0.000 1.107 224 M CB 0.081 32.588 32.600 -0.156 0.000 1.356 224 M HN 0.152 nan 8.290 nan 0.000 0.406 225 M N 0.359 119.668 119.600 -0.485 0.000 2.132 225 M HA -0.137 4.344 4.480 0.002 0.000 0.263 225 M C 1.955 177.867 176.300 -0.646 0.000 1.065 225 M CA 1.496 56.386 55.300 -0.683 0.000 1.122 225 M CB -1.359 30.600 32.600 -1.069 0.000 1.365 225 M HN 0.133 nan 8.290 nan 0.000 0.411 226 K N 0.642 120.756 120.400 -0.477 0.000 2.032 226 K HA -0.050 4.271 4.320 0.002 0.000 0.209 226 K C 2.073 178.524 176.600 -0.249 0.000 1.048 226 K CA 1.370 57.471 56.287 -0.311 0.000 0.927 226 K CB -0.903 31.519 32.500 -0.130 0.000 0.712 226 K HN 0.379 nan 8.250 nan 0.000 0.441 227 I N 1.060 121.506 120.570 -0.207 0.000 2.208 227 I HA -0.279 3.892 4.170 0.002 0.000 0.245 227 I C 2.445 178.447 176.117 -0.191 0.000 1.097 227 I CA 1.363 62.567 61.300 -0.161 0.000 1.363 227 I CB -0.414 37.507 38.000 -0.131 0.000 1.051 227 I HN 0.057 nan 8.210 nan 0.000 0.413 228 A N 0.609 123.282 122.820 -0.245 0.000 1.933 228 A HA -0.115 4.206 4.320 0.002 0.000 0.218 228 A C 2.295 179.704 177.584 -0.293 0.000 1.175 228 A CA 1.412 53.304 52.037 -0.241 0.000 0.628 228 A CB -0.692 18.155 19.000 -0.254 0.000 0.814 228 A HN 0.391 nan 8.150 nan 0.000 0.444 229 L N -0.971 119.991 121.223 -0.436 0.000 2.131 229 L HA -0.070 4.271 4.340 0.002 0.000 0.206 229 L C 2.600 179.258 176.870 -0.354 0.000 1.087 229 L CA 0.801 55.270 54.840 -0.618 0.000 0.767 229 L CB -0.369 40.935 42.059 -1.258 0.000 0.917 229 L HN 0.293 nan 8.230 nan 0.000 0.441 230 E N 0.421 120.502 120.200 -0.198 0.000 2.047 230 E HA -0.191 4.160 4.350 0.002 0.000 0.191 230 E C 2.313 178.878 176.600 -0.058 0.000 0.987 230 E CA 1.365 57.745 56.400 -0.034 0.000 0.799 230 E CB -0.251 29.443 29.700 -0.010 0.000 0.752 230 E HN 0.426 nan 8.360 nan 0.000 0.449 231 A N 1.673 124.436 122.820 -0.094 0.000 1.917 231 A HA -0.174 4.147 4.320 0.002 0.000 0.219 231 A C 2.435 179.967 177.584 -0.086 0.000 1.182 231 A CA 2.289 54.275 52.037 -0.084 0.000 0.633 231 A CB -0.637 18.307 19.000 -0.093 0.000 0.819 231 A HN 0.276 nan 8.150 nan 0.000 0.448 232 A N -0.665 122.088 122.820 -0.113 0.000 1.972 232 A HA -0.044 4.277 4.320 0.002 0.000 0.219 232 A C 1.933 179.448 177.584 -0.115 0.000 1.169 232 A CA 1.703 53.679 52.037 -0.102 0.000 0.635 232 A CB -0.480 18.441 19.000 -0.132 0.000 0.810 232 A HN 0.402 nan 8.150 nan 0.000 0.446 233 I N 0.018 120.521 120.570 -0.113 0.000 2.252 233 I HA -0.179 3.992 4.170 0.002 0.000 0.245 233 I C 2.279 178.201 176.117 -0.326 0.000 1.102 233 I CA 1.420 62.599 61.300 -0.200 0.000 1.385 233 I CB -0.591 37.386 38.000 -0.038 0.000 1.064 233 I HN 0.274 nan 8.210 nan 0.000 0.414 234 K N 0.083 120.404 120.400 -0.132 0.000 1.985 234 K HA -0.072 4.249 4.320 0.002 0.000 0.210 234 K C 0.718 177.290 176.600 -0.047 0.000 1.047 234 K CA 0.886 57.142 56.287 -0.051 0.000 0.932 234 K CB -0.519 31.982 32.500 0.001 0.000 0.716 234 K HN 0.162 nan 8.250 nan 0.000 0.439 235 L N 0.942 122.144 121.223 -0.035 0.000 2.461 235 L HA -0.047 4.294 4.340 0.002 0.000 0.272 235 L C 1.272 178.155 176.870 0.021 0.000 1.197 235 L CA 0.361 55.208 54.840 0.012 0.000 0.836 235 L CB 0.319 42.386 42.059 0.014 0.000 1.105 235 L HN 0.496 nan 8.230 nan 0.000 0.477 236 H N 0.626 119.645 119.070 -0.086 0.000 4.636 236 H HA -0.198 4.359 4.556 0.002 0.000 0.088 236 H C 0.173 175.427 175.328 -0.123 0.000 0.616 236 H CA 1.102 57.068 56.048 -0.138 0.000 0.985 236 H CB -0.685 28.951 29.762 -0.210 0.000 0.416 236 H HN 0.823 nan 8.280 nan 0.000 0.791 237 H N 1.692 120.796 119.070 0.058 0.000 3.067 237 H HA 0.318 4.875 4.556 0.002 0.000 0.265 237 H C -0.214 175.092 175.328 -0.037 0.000 1.234 237 H CA 0.514 56.506 56.048 -0.093 0.000 1.452 237 H CB -0.366 29.384 29.762 -0.019 0.000 1.527 237 H HN 0.428 nan 8.280 nan 0.000 0.486 238 H N 0.618 119.838 119.070 0.250 0.000 3.194 238 H HA -0.206 4.351 4.556 0.002 0.000 0.347 238 H C -0.581 174.859 175.328 0.186 0.000 1.106 238 H CA 0.405 56.642 56.048 0.316 0.000 1.110 238 H CB -1.134 28.751 29.762 0.205 0.000 1.586 238 H HN 0.783 nan 8.280 nan 0.000 0.391 239 H N 0.000 119.129 119.070 0.099 0.000 2.539 239 H HA 0.000 4.557 4.556 0.002 0.000 0.296 239 H CA 0.000 56.064 56.048 0.027 0.000 1.023 239 H CB 0.000 29.807 29.762 0.076 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496