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 1gif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPMFIVNTNV PRASVPDGFL SELTQQLAQA TGKPPQYIAV HVVPDQLMAF DATA SEQUENCE GGSSEPCALC SLHSIGKIGG AQNRSYSKLL CGLLAERLRI SPDRVYINYY DATA SEQUENCE DMNAANVGWN NSTFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 P HA 0.797 nan 4.420 nan 0.000 0.294 2 P C -1.282 176.079 177.300 0.101 0.000 1.325 2 P CA -0.369 62.768 63.100 0.062 0.000 0.978 2 P CB 1.993 33.706 31.700 0.021 0.000 1.288 3 M N 1.675 121.377 119.600 0.170 0.000 2.263 3 M HA 0.476 4.956 4.480 0.000 0.000 0.295 3 M C -1.300 175.188 176.300 0.314 0.000 1.028 3 M CA -0.503 54.917 55.300 0.200 0.000 0.921 3 M CB 2.056 34.754 32.600 0.163 0.000 1.601 3 M HN 0.204 nan 8.290 nan 0.000 0.440 4 F N 5.177 125.182 119.950 0.091 0.000 2.518 4 F HA 0.713 5.240 4.527 0.001 0.000 0.323 4 F C -1.637 174.216 175.800 0.089 0.000 1.129 4 F CA -1.071 56.970 58.000 0.069 0.000 0.920 4 F CB 1.002 40.001 39.000 -0.002 0.000 1.160 4 F HN 0.336 nan 8.300 nan 0.000 0.440 5 I N 6.905 127.097 120.570 -0.630 0.000 2.509 5 I HA 0.508 4.678 4.170 0.000 0.000 0.293 5 I C -0.881 174.763 176.117 -0.788 0.000 1.020 5 I CA -1.182 59.814 61.300 -0.507 0.000 1.088 5 I CB 1.405 39.272 38.000 -0.223 0.000 1.267 5 I HN 0.259 nan 8.210 nan 0.000 0.430 6 V N 5.806 125.398 119.914 -0.538 0.000 2.483 6 V HA 0.459 4.579 4.120 0.000 0.000 0.297 6 V C -0.158 175.814 176.094 -0.203 0.000 1.027 6 V CA -0.749 61.351 62.300 -0.333 0.000 0.855 6 V CB 1.910 33.668 31.823 -0.109 0.000 0.995 6 V HN 0.671 nan 8.190 nan 0.000 0.424 7 N N 2.412 121.029 118.700 -0.138 0.000 2.372 7 N HA 0.642 5.382 4.740 0.000 0.000 0.291 7 N C -0.609 174.881 175.510 -0.034 0.000 1.024 7 N CA -0.204 52.788 53.050 -0.095 0.000 0.873 7 N CB 2.537 40.980 38.487 -0.072 0.000 1.206 7 N HN 0.717 nan 8.380 nan 0.000 0.486 8 T N -0.123 114.416 114.554 -0.025 0.000 2.853 8 T HA 0.178 4.528 4.350 0.000 0.000 0.311 8 T C 0.108 174.803 174.700 -0.009 0.000 1.307 8 T CA -0.682 61.414 62.100 -0.007 0.000 1.019 8 T CB 0.796 69.659 68.868 -0.007 0.000 1.264 8 T HN 0.570 nan 8.240 nan 0.000 0.497 9 N N 1.751 120.449 118.700 -0.003 0.000 2.398 9 N HA 0.078 4.818 4.740 0.000 0.000 0.188 9 N C 0.493 175.995 175.510 -0.014 0.000 1.122 9 N CA 0.012 53.059 53.050 -0.004 0.000 0.866 9 N CB -0.339 38.150 38.487 0.003 0.000 0.970 9 N HN 0.314 nan 8.380 nan 0.000 0.462 10 V N 2.520 122.420 119.914 -0.024 0.000 2.843 10 V HA 0.161 4.282 4.120 0.000 0.000 0.305 10 V C -1.884 174.193 176.094 -0.029 0.000 1.065 10 V CA -1.150 61.130 62.300 -0.034 0.000 1.116 10 V CB 0.818 32.608 31.823 -0.055 0.000 0.968 10 V HN 0.185 nan 8.190 nan 0.000 0.487 11 P HA 0.152 nan 4.420 nan 0.000 0.274 11 P C 0.346 177.633 177.300 -0.022 0.000 1.231 11 P CA -0.420 62.668 63.100 -0.020 0.000 0.790 11 P CB 0.645 32.335 31.700 -0.018 0.000 0.951 12 R N 3.512 124.006 120.500 -0.010 0.000 2.103 12 R HA -0.195 4.145 4.340 0.000 0.000 0.242 12 R C 1.850 178.145 176.300 -0.008 0.000 1.142 12 R CA 2.488 58.586 56.100 -0.003 0.000 0.960 12 R CB -1.629 28.676 30.300 0.009 0.000 0.858 12 R HN 0.448 nan 8.270 nan 0.000 0.439 13 A N -0.410 122.404 122.820 -0.011 0.000 2.178 13 A HA -0.030 4.290 4.320 0.000 0.000 0.218 13 A C 1.816 179.384 177.584 -0.027 0.000 1.157 13 A CA 1.552 53.581 52.037 -0.013 0.000 0.689 13 A CB -0.330 18.664 19.000 -0.010 0.000 0.787 13 A HN 0.455 nan 8.150 nan 0.000 0.465 14 S N -0.773 114.902 115.700 -0.042 0.000 2.556 14 S HA 0.193 4.664 4.470 0.000 0.000 0.216 14 S C 0.277 174.816 174.600 -0.102 0.000 0.970 14 S CA -0.191 57.970 58.200 -0.065 0.000 0.912 14 S CB 0.174 63.331 63.200 -0.072 0.000 0.790 14 S HN 0.213 nan 8.310 nan 0.000 0.504 15 V N 4.754 124.617 119.914 -0.085 0.000 2.385 15 V HA 0.258 4.378 4.120 0.000 0.000 0.269 15 V C -2.212 173.844 176.094 -0.064 0.000 1.043 15 V CA -2.096 60.129 62.300 -0.126 0.000 0.906 15 V CB 0.392 32.188 31.823 -0.045 0.000 0.995 15 V HN 0.140 nan 8.190 nan 0.000 0.467 16 P HA 0.099 nan 4.420 nan 0.000 0.268 16 P C 0.385 177.737 177.300 0.086 0.000 1.208 16 P CA -0.130 62.973 63.100 0.005 0.000 0.777 16 P CB 0.730 32.439 31.700 0.014 0.000 0.875 17 D N 1.209 121.653 120.400 0.073 0.000 2.224 17 D HA -0.053 4.588 4.640 0.000 0.000 0.205 17 D C 1.776 178.142 176.300 0.111 0.000 0.965 17 D CA 1.355 55.407 54.000 0.085 0.000 0.852 17 D CB -0.355 40.479 40.800 0.057 0.000 0.947 17 D HN 0.562 nan 8.370 nan 0.000 0.494 18 G N -0.564 108.309 108.800 0.121 0.000 3.284 18 G HA2 -0.072 3.889 3.960 0.000 0.000 0.236 18 G HA3 -0.072 3.889 3.960 0.000 0.000 0.236 18 G C 0.963 175.961 174.900 0.163 0.000 1.158 18 G CA -0.429 44.738 45.100 0.112 0.000 0.774 18 G HN 0.047 nan 8.290 nan 0.000 0.545 19 F N 1.195 121.166 119.950 0.036 0.000 2.091 19 F HA -0.086 4.441 4.527 0.000 0.000 0.299 19 F C 2.222 178.058 175.800 0.060 0.000 1.103 19 F CA 1.122 59.149 58.000 0.046 0.000 1.228 19 F CB -0.072 38.957 39.000 0.049 0.000 0.984 19 F HN 0.118 nan 8.300 nan 0.000 0.477 20 L N -0.551 120.697 121.223 0.043 0.000 2.046 20 L HA -0.198 4.142 4.340 0.000 0.000 0.208 20 L C 2.580 179.414 176.870 -0.060 0.000 1.077 20 L CA 1.844 56.658 54.840 -0.042 0.000 0.747 20 L CB -1.216 40.873 42.059 0.050 0.000 0.896 20 L HN 0.009 nan 8.230 nan 0.000 0.432 21 S N -1.113 114.580 115.700 -0.012 0.000 2.368 21 S HA -0.214 4.256 4.470 0.000 0.000 0.224 21 S C 1.933 176.506 174.600 -0.043 0.000 1.029 21 S CA 1.207 59.398 58.200 -0.015 0.000 0.988 21 S CB -0.193 63.013 63.200 0.010 0.000 0.838 21 S HN 0.470 nan 8.310 nan 0.000 0.462 22 E N 1.032 121.203 120.200 -0.049 0.000 2.031 22 E HA -0.134 4.216 4.350 0.000 0.000 0.193 22 E C 2.001 178.519 176.600 -0.136 0.000 0.994 22 E CA 0.967 57.332 56.400 -0.059 0.000 0.800 22 E CB -0.169 29.534 29.700 0.005 0.000 0.752 22 E HN 0.395 nan 8.360 nan 0.000 0.447 23 L N 0.354 121.417 121.223 -0.266 0.000 2.042 23 L HA -0.196 4.144 4.340 0.000 0.000 0.210 23 L C 2.667 179.438 176.870 -0.164 0.000 1.076 23 L CA 1.523 56.196 54.840 -0.278 0.000 0.749 23 L CB -0.466 41.397 42.059 -0.327 0.000 0.893 23 L HN 0.242 nan 8.230 nan 0.000 0.432 24 T N -1.208 113.279 114.554 -0.112 0.000 2.684 24 T HA -0.210 4.140 4.350 0.000 0.000 0.267 24 T C 1.919 176.578 174.700 -0.068 0.000 1.036 24 T CA 1.155 63.215 62.100 -0.066 0.000 1.148 24 T CB -0.102 68.745 68.868 -0.035 0.000 0.863 24 T HN 0.297 nan 8.240 nan 0.000 0.436 25 Q N 0.893 120.655 119.800 -0.063 0.000 2.084 25 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 25 Q C 2.576 178.540 176.000 -0.060 0.000 0.978 25 Q CA 1.230 57.001 55.803 -0.053 0.000 0.844 25 Q CB -0.379 28.336 28.738 -0.039 0.000 0.898 25 Q HN 0.607 nan 8.270 nan 0.000 0.426 26 Q N 0.202 119.958 119.800 -0.074 0.000 2.084 26 Q HA -0.063 4.278 4.340 0.000 0.000 0.202 26 Q C 2.342 178.289 176.000 -0.088 0.000 0.978 26 Q CA 0.862 56.621 55.803 -0.074 0.000 0.844 26 Q CB -0.129 28.560 28.738 -0.082 0.000 0.898 26 Q HN 0.375 nan 8.270 nan 0.000 0.426 27 L N 0.192 121.339 121.223 -0.127 0.000 2.156 27 L HA -0.103 4.237 4.340 0.000 0.000 0.208 27 L C 2.506 179.323 176.870 -0.088 0.000 1.095 27 L CA 0.780 55.534 54.840 -0.144 0.000 0.770 27 L CB -0.566 41.378 42.059 -0.191 0.000 0.914 27 L HN 0.119 nan 8.230 nan 0.000 0.439 28 A N -0.268 122.508 122.820 -0.073 0.000 1.902 28 A HA -0.253 4.067 4.320 0.000 0.000 0.217 28 A C 2.246 179.801 177.584 -0.049 0.000 1.181 28 A CA 1.627 53.625 52.037 -0.065 0.000 0.623 28 A CB -0.394 18.561 19.000 -0.075 0.000 0.818 28 A HN 0.484 nan 8.150 nan 0.000 0.443 29 Q N -0.831 118.944 119.800 -0.041 0.000 2.083 29 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 29 Q C 2.426 178.426 176.000 0.000 0.000 0.969 29 Q CA 1.185 56.973 55.803 -0.024 0.000 0.838 29 Q CB -0.343 28.382 28.738 -0.022 0.000 0.900 29 Q HN 0.667 nan 8.270 nan 0.000 0.436 30 A N 1.016 123.844 122.820 0.013 0.000 1.930 30 A HA -0.159 4.161 4.320 0.000 0.000 0.217 30 A C 2.247 179.910 177.584 0.132 0.000 1.175 30 A CA 1.864 53.952 52.037 0.084 0.000 0.627 30 A CB -0.710 18.367 19.000 0.127 0.000 0.815 30 A HN 0.503 nan 8.150 nan 0.000 0.443 31 T N -4.882 109.712 114.554 0.067 0.000 3.065 31 T HA 0.388 4.739 4.350 0.000 0.000 0.252 31 T C 1.421 176.143 174.700 0.037 0.000 1.099 31 T CA 1.119 63.265 62.100 0.077 0.000 1.063 31 T CB 0.045 68.915 68.868 0.005 0.000 0.948 31 T HN 1.698 nan 8.240 nan 0.000 0.506 32 G N 1.772 110.577 108.800 0.008 0.000 2.143 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 32 G C -0.094 174.788 174.900 -0.030 0.000 0.991 32 G CA 0.124 45.218 45.100 -0.011 0.000 0.689 32 G HN 0.636 nan 8.290 nan 0.000 0.522 33 K N 0.349 120.725 120.400 -0.041 0.000 2.156 33 K HA 0.529 4.849 4.320 0.000 0.000 0.254 33 K C -2.656 173.836 176.600 -0.180 0.000 0.950 33 K CA -2.111 54.135 56.287 -0.068 0.000 0.849 33 K CB 1.957 34.467 32.500 0.015 0.000 1.100 33 K HN -0.026 nan 8.250 nan 0.000 0.434 34 P HA 0.065 nan 4.420 nan 0.000 0.268 34 P C -1.955 175.115 177.300 -0.383 0.000 1.205 34 P CA -1.186 61.645 63.100 -0.450 0.000 0.771 34 P CB 0.012 31.268 31.700 -0.741 0.000 0.858 35 P HA -0.206 nan 4.420 nan 0.000 0.218 35 P C 1.519 178.768 177.300 -0.086 0.000 1.148 35 P CA 1.540 64.566 63.100 -0.123 0.000 0.822 35 P CB -0.274 31.377 31.700 -0.082 0.000 0.784 36 Q N -1.150 118.567 119.800 -0.138 0.000 2.197 36 Q HA -0.209 4.132 4.340 0.000 0.000 0.207 36 Q C 1.192 177.299 176.000 0.178 0.000 0.984 36 Q CA 1.610 57.415 55.803 0.003 0.000 0.869 36 Q CB -1.404 27.341 28.738 0.012 0.000 0.906 36 Q HN 0.327 nan 8.270 nan 0.000 0.426 37 Y N 0.503 120.755 120.300 -0.080 0.000 2.466 37 Y HA 0.372 4.923 4.550 0.000 0.000 0.272 37 Y C 0.971 176.819 175.900 -0.086 0.000 1.169 37 Y CA -1.318 56.704 58.100 -0.129 0.000 1.285 37 Y CB 0.081 38.433 38.460 -0.180 0.000 1.078 37 Y HN -0.003 nan 8.280 nan 0.000 0.523 38 I N 0.838 121.475 120.570 0.113 0.000 2.342 38 I HA 0.433 4.603 4.170 0.000 0.000 0.291 38 I C 0.158 176.318 176.117 0.072 0.000 1.010 38 I CA -0.592 60.749 61.300 0.068 0.000 1.308 38 I CB 1.015 39.030 38.000 0.026 0.000 1.400 38 I HN -0.054 nan 8.210 nan 0.000 0.488 39 A N 6.684 129.554 122.820 0.083 0.000 2.318 39 A HA 0.821 5.141 4.320 0.000 0.000 0.324 39 A C -0.799 176.856 177.584 0.118 0.000 1.170 39 A CA -0.481 51.609 52.037 0.089 0.000 0.810 39 A CB 1.309 20.357 19.000 0.080 0.000 1.198 39 A HN 0.457 nan 8.150 nan 0.000 0.484 40 V N 2.805 122.787 119.914 0.113 0.000 2.709 40 V HA 0.425 4.545 4.120 0.000 0.000 0.308 40 V C -0.654 175.541 176.094 0.167 0.000 1.062 40 V CA -0.441 61.950 62.300 0.151 0.000 0.901 40 V CB 1.875 33.769 31.823 0.119 0.000 1.003 40 V HN 1.010 nan 8.190 nan 0.000 0.425 41 H N 3.164 122.241 119.070 0.012 0.000 2.744 41 H HA 0.754 5.310 4.556 0.000 0.000 0.339 41 H C -1.837 173.478 175.328 -0.021 0.000 1.004 41 H CA -0.596 55.450 56.048 -0.004 0.000 1.257 41 H CB 2.058 31.805 29.762 -0.024 0.000 1.552 41 H HN 0.465 nan 8.280 nan 0.000 0.522 42 V N 6.351 126.334 119.914 0.115 0.000 2.448 42 V HA 0.230 4.350 4.120 0.000 0.000 0.295 42 V C -0.479 175.582 176.094 -0.056 0.000 1.025 42 V CA -0.711 61.592 62.300 0.005 0.000 0.859 42 V CB 1.665 33.591 31.823 0.172 0.000 0.988 42 V HN 0.547 nan 8.190 nan 0.000 0.431 43 V N 7.455 127.278 119.914 -0.152 0.000 2.305 43 V HA 0.401 4.521 4.120 0.000 0.000 0.275 43 V C -2.240 173.824 176.094 -0.050 0.000 1.020 43 V CA -1.356 60.877 62.300 -0.112 0.000 0.811 43 V CB 1.359 33.049 31.823 -0.221 0.000 1.031 43 V HN 0.705 nan 8.190 nan 0.000 0.439 44 P HA 0.437 nan 4.420 nan 0.000 0.297 44 P C -0.249 177.047 177.300 -0.007 0.000 1.307 44 P CA -0.169 62.925 63.100 -0.009 0.000 0.773 44 P CB 0.744 32.443 31.700 -0.001 0.000 1.265 45 D N -3.018 117.378 120.400 -0.007 0.000 2.911 45 D HA -0.123 4.517 4.640 0.000 0.000 0.227 45 D C -0.007 176.292 176.300 -0.002 0.000 1.164 45 D CA 1.090 55.088 54.000 -0.004 0.000 0.782 45 D CB -0.918 39.882 40.800 0.001 0.000 1.094 45 D HN 0.366 nan 8.370 nan 0.000 0.425 46 Q N -0.254 119.543 119.800 -0.004 0.000 2.368 46 Q HA 0.375 4.716 4.340 0.000 0.000 0.237 46 Q C 0.459 176.462 176.000 0.004 0.000 0.987 46 Q CA -0.594 55.208 55.803 -0.001 0.000 0.896 46 Q CB 0.901 29.636 28.738 -0.005 0.000 1.241 46 Q HN 0.206 nan 8.270 nan 0.000 0.485 47 L N 2.799 124.026 121.223 0.006 0.000 2.302 47 L HA 0.296 4.636 4.340 0.000 0.000 0.285 47 L C -0.740 176.138 176.870 0.014 0.000 1.090 47 L CA 0.752 55.597 54.840 0.009 0.000 0.866 47 L CB -0.342 41.721 42.059 0.007 0.000 1.244 47 L HN 0.538 nan 8.230 nan 0.000 0.435 48 M N 3.329 122.940 119.600 0.020 0.000 2.618 48 M HA 0.843 5.323 4.480 0.000 0.000 0.281 48 M C -0.833 175.492 176.300 0.042 0.000 1.267 48 M CA -0.722 54.596 55.300 0.030 0.000 0.845 48 M CB 2.274 34.901 32.600 0.044 0.000 1.732 48 M HN 0.418 nan 8.290 nan 0.000 0.461 49 A N 1.063 123.912 122.820 0.050 0.000 2.515 49 A HA 0.903 5.223 4.320 0.000 0.000 0.298 49 A C -2.206 175.441 177.584 0.104 0.000 1.059 49 A CA -0.479 51.599 52.037 0.068 0.000 0.698 49 A CB 1.641 20.665 19.000 0.041 0.000 1.289 49 A HN 0.713 nan 8.150 nan 0.000 0.404 50 F N 1.191 121.125 119.950 -0.026 0.000 2.529 50 F HA 0.561 5.088 4.527 0.000 0.000 0.320 50 F C 1.081 176.862 175.800 -0.032 0.000 1.118 50 F CA 0.303 58.277 58.000 -0.044 0.000 0.915 50 F CB 2.072 41.015 39.000 -0.094 0.000 1.161 50 F HN 1.464 nan 8.300 nan 0.000 0.445 51 G N 3.133 111.978 108.800 0.075 0.000 2.269 51 G HA2 0.001 3.961 3.960 0.000 0.000 0.277 51 G HA3 0.001 3.961 3.960 0.000 0.000 0.277 51 G C 1.162 176.115 174.900 0.087 0.000 1.008 51 G CA 0.988 46.164 45.100 0.126 0.000 0.774 51 G HN 2.259 nan 8.290 nan 0.000 0.511 52 G N -2.070 106.765 108.800 0.058 0.000 2.225 52 G HA2 0.026 3.986 3.960 0.000 0.000 0.254 52 G HA3 0.026 3.986 3.960 0.000 0.000 0.254 52 G C 0.663 175.593 174.900 0.049 0.000 0.988 52 G CA 1.480 46.605 45.100 0.042 0.000 0.625 52 G HN 2.327 nan 8.290 nan 0.000 0.527 53 S N -0.764 114.980 115.700 0.073 0.000 2.638 53 S HA 0.730 5.200 4.470 0.000 0.000 0.298 53 S C 0.946 175.580 174.600 0.057 0.000 1.111 53 S CA 0.729 58.961 58.200 0.054 0.000 1.027 53 S CB 1.967 65.195 63.200 0.045 0.000 1.064 53 S HN 0.510 nan 8.310 nan 0.000 0.525 54 S N 1.797 117.517 115.700 0.032 0.000 2.582 54 S HA 0.234 4.705 4.470 0.000 0.000 0.234 54 S C 0.132 174.738 174.600 0.011 0.000 0.961 54 S CA -0.435 57.781 58.200 0.026 0.000 0.953 54 S CB -0.139 63.071 63.200 0.018 0.000 0.800 54 S HN 0.660 nan 8.310 nan 0.000 0.471 55 E N 2.751 122.953 120.200 0.003 0.000 2.409 55 E HA 0.151 4.501 4.350 0.000 0.000 0.257 55 E C -2.549 174.034 176.600 -0.029 0.000 1.150 55 E CA -2.029 54.359 56.400 -0.020 0.000 0.942 55 E CB -0.184 29.494 29.700 -0.036 0.000 0.979 55 E HN 0.062 nan 8.360 nan 0.000 0.447 56 P HA -0.059 nan 4.420 nan 0.000 0.264 56 P C -0.420 176.832 177.300 -0.081 0.000 1.183 56 P CA 0.245 63.314 63.100 -0.050 0.000 0.763 56 P CB 0.281 31.947 31.700 -0.057 0.000 0.807 57 C N 0.947 120.216 119.300 -0.052 0.000 3.332 57 C HA 0.960 5.420 4.460 0.000 0.000 0.329 57 C C -1.186 173.801 174.990 -0.004 0.000 1.434 57 C CA -0.987 57.993 59.018 -0.063 0.000 1.314 57 C CB 1.201 28.941 27.740 -0.002 0.000 1.664 57 C HN 0.678 nan 8.230 nan 0.000 0.457 58 A N 0.641 123.476 122.820 0.024 0.000 2.547 58 A HA 0.802 5.122 4.320 0.000 0.000 0.297 58 A C -1.653 175.992 177.584 0.102 0.000 1.056 58 A CA -0.422 51.645 52.037 0.050 0.000 0.688 58 A CB 0.973 20.000 19.000 0.045 0.000 1.282 58 A HN 1.105 nan 8.150 nan 0.000 0.400 59 L N 1.551 122.823 121.223 0.082 0.000 2.325 59 L HA 0.602 4.942 4.340 0.000 0.000 0.281 59 L C -0.698 176.184 176.870 0.020 0.000 1.004 59 L CA -0.475 54.427 54.840 0.104 0.000 0.823 59 L CB 1.511 43.630 42.059 0.100 0.000 1.236 59 L HN 0.799 nan 8.230 nan 0.000 0.415 60 C N 1.000 120.314 119.300 0.024 0.000 3.044 60 C HA 0.906 5.366 4.460 0.000 0.000 0.315 60 C C -0.041 174.907 174.990 -0.071 0.000 1.320 60 C CA -0.756 58.203 59.018 -0.098 0.000 1.582 60 C CB 2.110 29.834 27.740 -0.026 0.000 2.039 60 C HN 0.854 nan 8.230 nan 0.000 0.466 61 S N 0.402 116.027 115.700 -0.125 0.000 2.537 61 S HA 0.781 5.252 4.470 0.000 0.000 0.270 61 S C -1.598 173.041 174.600 0.064 0.000 1.142 61 S CA -0.572 57.618 58.200 -0.016 0.000 0.870 61 S CB 1.496 64.792 63.200 0.160 0.000 1.112 61 S HN 0.879 nan 8.310 nan 0.000 0.466 62 L N 2.114 123.355 121.223 0.031 0.000 2.406 62 L HA 0.702 5.042 4.340 0.000 0.000 0.272 62 L C -1.715 175.206 176.870 0.084 0.000 0.980 62 L CA -0.119 54.838 54.840 0.196 0.000 0.831 62 L CB 1.346 43.542 42.059 0.228 0.000 1.253 62 L HN 0.969 nan 8.230 nan 0.000 0.406 63 H N 2.537 121.753 119.070 0.244 0.000 2.469 63 H HA 0.836 5.392 4.556 0.000 0.000 0.342 63 H C -0.779 174.630 175.328 0.134 0.000 1.115 63 H CA -0.387 55.792 56.048 0.218 0.000 1.204 63 H CB 1.968 31.799 29.762 0.114 0.000 1.492 63 H HN 0.604 nan 8.280 nan 0.000 0.499 64 S N 2.016 117.849 115.700 0.222 0.000 2.537 64 S HA 0.406 4.876 4.470 0.000 0.000 0.270 64 S C -0.959 173.696 174.600 0.092 0.000 1.142 64 S CA -0.778 57.493 58.200 0.119 0.000 0.870 64 S CB 0.792 64.043 63.200 0.085 0.000 1.112 64 S HN 0.573 nan 8.310 nan 0.000 0.466 65 I N 4.369 124.949 120.570 0.016 0.000 2.260 65 I HA 0.454 4.624 4.170 0.000 0.000 0.297 65 I C 1.028 177.143 176.117 -0.003 0.000 1.143 65 I CA 0.554 61.850 61.300 -0.007 0.000 1.271 65 I CB -0.456 37.481 38.000 -0.103 0.000 1.461 65 I HN 0.991 nan 8.210 nan 0.000 0.530 66 G N 5.512 114.334 108.800 0.035 0.000 2.757 66 G HA2 -0.206 3.754 3.960 0.000 0.000 0.638 66 G HA3 -0.206 3.754 3.960 0.000 0.000 0.638 66 G C 0.231 175.165 174.900 0.056 0.000 1.344 66 G CA -0.538 44.583 45.100 0.034 0.000 0.855 66 G HN 0.621 nan 8.290 nan 0.000 0.537 67 K N -2.128 118.305 120.400 0.056 0.000 3.281 67 K HA -0.179 4.141 4.320 0.000 0.000 0.295 67 K C 0.401 177.088 176.600 0.144 0.000 1.233 67 K CA 1.630 57.972 56.287 0.091 0.000 0.866 67 K CB -1.809 30.763 32.500 0.119 0.000 1.265 67 K HN 0.867 nan 8.250 nan 0.000 0.482 68 I N 0.573 121.197 120.570 0.089 0.000 2.474 68 I HA 0.663 4.833 4.170 0.000 0.000 0.294 68 I C 0.849 176.960 176.117 -0.011 0.000 1.005 68 I CA -0.117 61.233 61.300 0.083 0.000 1.113 68 I CB 1.845 39.910 38.000 0.108 0.000 1.289 68 I HN 0.293 nan 8.210 nan 0.000 0.436 69 G N 2.727 111.470 108.800 -0.094 0.000 2.368 69 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 69 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 69 G C 0.410 175.211 174.900 -0.166 0.000 1.467 69 G CA -0.117 44.920 45.100 -0.106 0.000 0.804 69 G HN 0.720 nan 8.290 nan 0.000 0.535 70 G N 0.239 108.966 108.800 -0.122 0.000 2.553 70 G HA2 0.066 4.027 3.960 0.000 0.000 0.218 70 G HA3 0.066 4.027 3.960 0.000 0.000 0.218 70 G C 2.022 176.822 174.900 -0.166 0.000 1.195 70 G CA 2.771 47.798 45.100 -0.122 0.000 0.779 70 G HN 1.650 nan 8.290 nan 0.000 0.577 71 A N -0.161 122.560 122.820 -0.164 0.000 1.872 71 A HA 0.002 4.322 4.320 0.000 0.000 0.214 71 A C 2.370 179.773 177.584 -0.302 0.000 1.187 71 A CA 2.044 53.968 52.037 -0.188 0.000 0.614 71 A CB -0.485 18.425 19.000 -0.149 0.000 0.826 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 Q N 0.216 119.785 119.800 -0.384 0.000 2.112 72 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 72 Q C 1.883 177.260 176.000 -1.038 0.000 0.987 72 Q CA 2.037 57.420 55.803 -0.699 0.000 0.858 72 Q CB -0.243 28.111 28.738 -0.639 0.000 0.905 72 Q HN 0.681 nan 8.270 nan 0.000 0.420 73 N N -0.065 118.207 118.700 -0.713 0.000 2.120 73 N HA -0.138 4.603 4.740 0.000 0.000 0.188 73 N C 1.456 176.717 175.510 -0.415 0.000 1.024 73 N CA 1.111 53.694 53.050 -0.778 0.000 0.852 73 N CB -0.179 37.826 38.487 -0.804 0.000 1.003 73 N HN 0.196 nan 8.380 nan 0.000 0.424 74 R N 0.161 120.494 120.500 -0.278 0.000 2.081 74 R HA -0.052 4.289 4.340 0.000 0.000 0.235 74 R C 2.284 178.517 176.300 -0.112 0.000 1.131 74 R CA 1.397 57.422 56.100 -0.124 0.000 0.960 74 R CB -0.357 29.880 30.300 -0.106 0.000 0.856 74 R HN 0.226 nan 8.270 nan 0.000 0.436 75 S N -0.265 115.299 115.700 -0.227 0.000 2.383 75 S HA -0.132 4.338 4.470 0.000 0.000 0.227 75 S C 1.761 176.326 174.600 -0.058 0.000 1.026 75 S CA 0.851 58.947 58.200 -0.173 0.000 0.981 75 S CB -0.171 62.883 63.200 -0.243 0.000 0.818 75 S HN 0.297 nan 8.310 nan 0.000 0.472 76 Y N 2.228 122.491 120.300 -0.062 0.000 2.200 76 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 76 Y C 3.082 179.034 175.900 0.086 0.000 1.137 76 Y CA 0.713 58.815 58.100 0.002 0.000 1.163 76 Y CB -1.186 37.299 38.460 0.041 0.000 0.988 76 Y HN 0.265 nan 8.280 nan 0.000 0.518 77 S N -0.112 115.775 115.700 0.312 0.000 2.383 77 S HA -0.197 4.273 4.470 0.000 0.000 0.229 77 S C 1.940 176.632 174.600 0.152 0.000 1.030 77 S CA 1.439 59.801 58.200 0.271 0.000 1.002 77 S CB -0.203 63.140 63.200 0.238 0.000 0.829 77 S HN 0.455 nan 8.310 nan 0.000 0.467 78 K N 0.694 121.155 120.400 0.102 0.000 2.057 78 K HA 0.002 4.322 4.320 0.000 0.000 0.206 78 K C 2.139 178.776 176.600 0.062 0.000 1.050 78 K CA 0.964 57.289 56.287 0.064 0.000 0.935 78 K CB -0.356 32.163 32.500 0.032 0.000 0.715 78 K HN 0.197 nan 8.250 nan 0.000 0.439 79 L N 1.448 122.712 121.223 0.069 0.000 2.017 79 L HA -0.166 4.174 4.340 0.000 0.000 0.208 79 L C 1.861 178.751 176.870 0.034 0.000 1.073 79 L CA 1.598 56.466 54.840 0.047 0.000 0.745 79 L CB -0.275 41.817 42.059 0.054 0.000 0.894 79 L HN 0.126 nan 8.230 nan 0.000 0.432 80 L N -1.573 119.675 121.223 0.041 0.000 2.027 80 L HA -0.243 4.097 4.340 0.000 0.000 0.206 80 L C 2.633 179.558 176.870 0.091 0.000 1.074 80 L CA 1.367 56.221 54.840 0.024 0.000 0.745 80 L CB -0.821 41.243 42.059 0.009 0.000 0.898 80 L HN 0.382 nan 8.230 nan 0.000 0.433 81 C N 0.171 119.529 119.300 0.096 0.000 2.413 81 C HA -0.116 4.344 4.460 0.000 0.000 0.277 81 C C 2.895 177.924 174.990 0.065 0.000 1.265 81 C CA 0.917 59.984 59.018 0.082 0.000 1.752 81 C CB -1.481 26.299 27.740 0.067 0.000 1.998 81 C HN 0.717 nan 8.230 nan 0.000 0.489 82 G N 0.047 108.882 108.800 0.059 0.000 2.421 82 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 82 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 82 G C 1.426 176.367 174.900 0.069 0.000 1.171 82 G CA 0.576 45.706 45.100 0.049 0.000 0.775 82 G HN 0.345 nan 8.290 nan 0.000 0.543 83 L N 0.428 121.707 121.223 0.092 0.000 2.017 83 L HA 0.113 4.454 4.340 0.000 0.000 0.208 83 L C 2.918 179.918 176.870 0.215 0.000 1.073 83 L CA 1.124 56.060 54.840 0.159 0.000 0.745 83 L CB -0.950 41.206 42.059 0.163 0.000 0.894 83 L HN 0.194 nan 8.230 nan 0.000 0.432 84 L N -1.403 119.939 121.223 0.198 0.000 2.141 84 L HA -0.143 4.197 4.340 0.000 0.000 0.209 84 L C 2.545 179.441 176.870 0.043 0.000 1.094 84 L CA 0.945 55.879 54.840 0.157 0.000 0.763 84 L CB -0.621 41.535 42.059 0.162 0.000 0.908 84 L HN 0.243 nan 8.230 nan 0.000 0.437 85 A N -0.296 122.548 122.820 0.041 0.000 1.897 85 A HA -0.221 4.099 4.320 0.000 0.000 0.215 85 A C 2.270 179.852 177.584 -0.003 0.000 1.181 85 A CA 1.582 53.621 52.037 0.004 0.000 0.620 85 A CB -0.375 18.628 19.000 0.004 0.000 0.821 85 A HN 0.425 nan 8.150 nan 0.000 0.443 86 E N -0.745 119.466 120.200 0.020 0.000 2.072 86 E HA -0.169 4.182 4.350 0.000 0.000 0.190 86 E C 2.157 178.749 176.600 -0.013 0.000 0.982 86 E CA 0.766 57.173 56.400 0.012 0.000 0.803 86 E CB 0.015 29.735 29.700 0.035 0.000 0.755 86 E HN 0.347 nan 8.360 nan 0.000 0.453 87 R N -0.177 120.310 120.500 -0.022 0.000 2.112 87 R HA 0.079 4.420 4.340 0.000 0.000 0.216 87 R C 2.069 178.224 176.300 -0.242 0.000 1.080 87 R CA 0.618 56.639 56.100 -0.131 0.000 0.996 87 R CB -0.077 30.126 30.300 -0.162 0.000 0.902 87 R HN 0.283 nan 8.270 nan 0.000 0.449 88 L N 0.117 121.210 121.223 -0.216 0.000 2.766 88 L HA 0.285 4.625 4.340 0.000 0.000 0.242 88 L C -0.099 176.703 176.870 -0.113 0.000 1.136 88 L CA -0.367 54.350 54.840 -0.205 0.000 0.933 88 L CB 0.272 42.203 42.059 -0.213 0.000 1.241 88 L HN -0.092 nan 8.230 nan 0.000 0.522 89 R N 0.486 120.937 120.500 -0.081 0.000 3.651 89 R HA -0.130 4.210 4.340 0.000 0.000 0.292 89 R C -0.546 175.718 176.300 -0.060 0.000 1.161 89 R CA 0.638 56.702 56.100 -0.060 0.000 0.787 89 R CB -2.790 27.474 30.300 -0.059 0.000 1.249 89 R HN 0.301 nan 8.270 nan 0.000 0.476 90 I N -0.063 120.472 120.570 -0.058 0.000 2.365 90 I HA 0.163 4.333 4.170 0.000 0.000 0.291 90 I C 0.974 177.046 176.117 -0.074 0.000 1.004 90 I CA -0.459 60.800 61.300 -0.068 0.000 1.311 90 I CB 1.675 39.639 38.000 -0.059 0.000 1.401 90 I HN 0.109 nan 8.210 nan 0.000 0.491 91 S N 8.284 123.921 115.700 -0.104 0.000 2.510 91 S HA 0.191 4.661 4.470 0.000 0.000 0.279 91 S C -1.131 173.388 174.600 -0.135 0.000 1.284 91 S CA -1.229 56.906 58.200 -0.109 0.000 1.059 91 S CB 0.714 63.842 63.200 -0.120 0.000 0.901 91 S HN 0.457 nan 8.310 nan 0.000 0.491 92 P HA -0.119 nan 4.420 nan 0.000 0.222 92 P C 0.390 177.617 177.300 -0.122 0.000 1.142 92 P CA 1.079 64.134 63.100 -0.075 0.000 0.788 92 P CB -0.156 31.527 31.700 -0.028 0.000 0.767 93 D N -1.502 118.794 120.400 -0.175 0.000 2.328 93 D HA -0.020 4.620 4.640 0.000 0.000 0.221 93 D C 1.141 177.115 176.300 -0.543 0.000 1.072 93 D CA 0.020 53.887 54.000 -0.221 0.000 0.850 93 D CB -0.478 40.241 40.800 -0.135 0.000 0.922 93 D HN 0.157 nan 8.370 nan 0.000 0.516 94 R N 0.197 120.294 120.500 -0.670 0.000 2.700 94 R HA 0.351 4.691 4.340 0.000 0.000 0.377 94 R C -0.975 174.816 176.300 -0.848 0.000 1.130 94 R CA -0.193 55.137 56.100 -1.284 0.000 1.055 94 R CB 1.270 31.102 30.300 -0.780 0.000 1.387 94 R HN -0.026 nan 8.270 nan 0.000 0.580 95 V N 1.109 120.718 119.914 -0.508 0.000 2.686 95 V HA 0.395 4.516 4.120 0.000 0.000 0.306 95 V C -1.205 174.897 176.094 0.013 0.000 1.065 95 V CA -0.904 61.315 62.300 -0.134 0.000 0.894 95 V CB 2.055 33.855 31.823 -0.038 0.000 1.004 95 V HN 0.078 nan 8.190 nan 0.000 0.424 96 Y N 4.229 124.660 120.300 0.218 0.000 2.446 96 Y HA 0.751 5.301 4.550 0.000 0.000 0.345 96 Y C -0.087 175.841 175.900 0.047 0.000 0.984 96 Y CA -1.651 56.536 58.100 0.146 0.000 1.058 96 Y CB 2.055 40.589 38.460 0.124 0.000 1.220 96 Y HN 0.445 nan 8.280 nan 0.000 0.455 97 I N 3.427 124.091 120.570 0.157 0.000 2.478 97 I HA 0.312 4.482 4.170 0.000 0.000 0.287 97 I C -0.864 175.048 176.117 -0.342 0.000 1.042 97 I CA -0.772 60.462 61.300 -0.110 0.000 1.067 97 I CB 1.535 39.404 38.000 -0.219 0.000 1.233 97 I HN 0.479 nan 8.210 nan 0.000 0.431 98 N N 5.190 123.696 118.700 -0.324 0.000 2.438 98 N HA 0.363 5.104 4.740 0.000 0.000 0.282 98 N C -1.285 173.828 175.510 -0.661 0.000 1.037 98 N CA -0.290 52.505 53.050 -0.424 0.000 0.942 98 N CB 1.238 39.572 38.487 -0.254 0.000 1.136 98 N HN 0.327 nan 8.380 nan 0.000 0.481 99 Y N 1.656 121.703 120.300 -0.421 0.000 2.342 99 Y HA 0.359 4.910 4.550 0.001 0.000 0.334 99 Y C -0.505 175.035 175.900 -0.601 0.000 1.067 99 Y CA -0.443 57.462 58.100 -0.324 0.000 1.128 99 Y CB 0.920 39.324 38.460 -0.094 0.000 1.200 99 Y HN 0.372 nan 8.280 nan 0.000 0.464 100 Y N 1.279 121.589 120.300 0.018 0.000 2.346 100 Y HA 0.241 4.791 4.550 0.000 0.000 0.332 100 Y C -0.650 175.297 175.900 0.079 0.000 0.985 100 Y CA -1.433 56.671 58.100 0.006 0.000 1.112 100 Y CB 1.545 39.950 38.460 -0.092 0.000 1.170 100 Y HN 0.494 nan 8.280 nan 0.000 0.447 101 D N 4.206 124.741 120.400 0.225 0.000 2.347 101 D HA 0.292 4.932 4.640 0.000 0.000 0.235 101 D C -0.623 175.782 176.300 0.175 0.000 1.149 101 D CA -0.152 53.949 54.000 0.167 0.000 0.850 101 D CB 0.654 41.517 40.800 0.107 0.000 1.061 101 D HN 0.323 nan 8.370 nan 0.000 0.487 102 M N 2.494 122.193 119.600 0.164 0.000 2.478 102 M HA 0.261 4.741 4.480 0.000 0.000 0.327 102 M C 0.464 176.824 176.300 0.100 0.000 1.187 102 M CA -0.725 54.661 55.300 0.144 0.000 1.022 102 M CB 1.147 33.835 32.600 0.147 0.000 1.629 102 M HN 0.331 nan 8.290 nan 0.000 0.461 103 N N 0.753 119.508 118.700 0.092 0.000 2.530 103 N HA 0.227 4.967 4.740 0.000 0.000 0.273 103 N C 0.592 176.157 175.510 0.091 0.000 1.173 103 N CA 0.197 53.293 53.050 0.077 0.000 0.967 103 N CB 1.620 40.148 38.487 0.068 0.000 1.109 103 N HN 0.746 nan 8.380 nan 0.000 0.453 104 A N 3.717 126.592 122.820 0.092 0.000 1.978 104 A HA -0.140 4.180 4.320 0.000 0.000 0.220 104 A C 2.000 179.680 177.584 0.160 0.000 1.170 104 A CA 2.005 54.129 52.037 0.146 0.000 0.636 104 A CB -0.736 18.345 19.000 0.136 0.000 0.810 104 A HN 0.794 nan 8.150 nan 0.000 0.448 105 A N -0.519 122.362 122.820 0.102 0.000 2.121 105 A HA -0.068 4.252 4.320 0.000 0.000 0.218 105 A C 1.421 179.044 177.584 0.065 0.000 1.154 105 A CA 1.357 53.439 52.037 0.075 0.000 0.679 105 A CB -0.350 18.682 19.000 0.054 0.000 0.795 105 A HN 0.486 nan 8.150 nan 0.000 0.458 106 N N -0.553 118.194 118.700 0.078 0.000 2.235 106 N HA 0.201 4.941 4.740 0.000 0.000 0.209 106 N C -0.839 174.714 175.510 0.072 0.000 1.122 106 N CA 0.290 53.377 53.050 0.062 0.000 0.845 106 N CB 0.960 39.482 38.487 0.058 0.000 1.004 106 N HN 0.144 nan 8.380 nan 0.000 0.499 107 V N 0.127 120.111 119.914 0.116 0.000 2.443 107 V HA 0.636 4.756 4.120 0.000 0.000 0.293 107 V C 0.570 176.726 176.094 0.103 0.000 1.021 107 V CA -1.121 61.268 62.300 0.149 0.000 0.848 107 V CB 1.488 33.476 31.823 0.275 0.000 0.998 107 V HN 0.103 nan 8.190 nan 0.000 0.424 108 G N 2.970 111.800 108.800 0.050 0.000 2.400 108 G HA2 0.597 4.557 3.960 0.000 0.000 0.301 108 G HA3 0.597 4.557 3.960 0.000 0.000 0.301 108 G C -1.624 173.308 174.900 0.053 0.000 1.154 108 G CA -0.442 44.651 45.100 -0.011 0.000 0.852 108 G HN 0.840 nan 8.290 nan 0.000 0.511 109 W N 2.101 123.230 121.300 -0.286 0.000 3.818 109 W HA 0.391 5.052 4.660 0.000 0.000 0.283 109 W C -0.310 176.056 176.519 -0.254 0.000 1.265 109 W CA -0.919 56.268 57.345 -0.263 0.000 1.226 109 W CB 0.802 30.030 29.460 -0.387 0.000 1.281 109 W HN 0.741 nan 8.180 nan 0.000 0.539 110 N N 4.997 123.096 118.700 -1.003 0.000 2.699 110 N HA -0.302 4.439 4.740 0.000 0.000 0.256 110 N C 0.339 175.516 175.510 -0.554 0.000 0.993 110 N CA 2.081 54.521 53.050 -1.017 0.000 0.759 110 N CB -0.927 36.417 38.487 -1.905 0.000 0.906 110 N HN 0.685 nan 8.380 nan 0.000 0.541 111 N N -2.971 115.521 118.700 -0.346 0.000 2.965 111 N HA -0.203 4.537 4.740 0.000 0.000 0.232 111 N C -0.110 175.290 175.510 -0.183 0.000 0.913 111 N CA 1.434 54.348 53.050 -0.225 0.000 0.981 111 N CB -1.474 36.897 38.487 -0.193 0.000 1.077 111 N HN 0.680 nan 8.380 nan 0.000 0.589 112 S N -1.357 114.219 115.700 -0.206 0.000 3.070 112 S HA 0.716 5.187 4.470 0.000 0.000 0.320 112 S C -0.558 173.942 174.600 -0.168 0.000 1.215 112 S CA 0.476 58.584 58.200 -0.153 0.000 0.956 112 S CB 1.376 64.493 63.200 -0.139 0.000 1.337 112 S HN 0.374 nan 8.310 nan 0.000 0.639 113 T N -0.950 113.513 114.554 -0.151 0.000 2.883 113 T HA 0.656 5.006 4.350 0.000 0.000 0.284 113 T C 0.049 174.606 174.700 -0.238 0.000 1.041 113 T CA -0.435 61.566 62.100 -0.166 0.000 1.007 113 T CB 0.515 69.359 68.868 -0.041 0.000 1.220 113 T HN 0.348 nan 8.240 nan 0.000 0.552 114 F N 0.966 120.955 119.950 0.066 0.000 2.710 114 F HA 0.470 4.997 4.527 0.000 0.000 0.298 114 F C 1.978 177.794 175.800 0.027 0.000 1.137 114 F CA 0.027 58.052 58.000 0.041 0.000 1.444 114 F CB -0.705 38.288 39.000 -0.013 0.000 1.111 114 F HN 0.810 nan 8.300 nan 0.000 0.580 115 A N 0.000 122.915 122.820 0.158 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.099 52.037 0.103 0.000 0.836 115 A CB 0.000 19.042 19.000 0.069 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486