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 3jsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFAL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.347 177.300 0.079 0.000 1.155 1 P CA 0.000 63.130 63.100 0.051 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 M N 2.224 121.911 119.600 0.144 0.000 2.277 2 M HA 0.667 5.147 4.480 0.001 0.000 0.282 2 M C -2.239 174.226 176.300 0.274 0.000 1.074 2 M CA -0.591 54.809 55.300 0.166 0.000 0.954 2 M CB 1.938 34.601 32.600 0.104 0.000 1.672 2 M HN 0.394 nan 8.290 nan 0.000 0.471 3 F N 6.673 126.665 119.950 0.070 0.000 2.493 3 F HA 0.726 5.253 4.527 0.001 0.000 0.329 3 F C -1.665 174.180 175.800 0.074 0.000 1.126 3 F CA -0.861 57.174 58.000 0.058 0.000 0.937 3 F CB 1.172 40.168 39.000 -0.006 0.000 1.146 3 F HN 0.418 nan 8.300 nan 0.000 0.442 4 I N 7.251 127.441 120.570 -0.632 0.000 2.465 4 I HA 0.434 4.604 4.170 0.001 0.000 0.291 4 I C -0.837 174.799 176.117 -0.803 0.000 1.014 4 I CA -1.047 59.948 61.300 -0.509 0.000 1.093 4 I CB 1.431 39.305 38.000 -0.211 0.000 1.267 4 I HN 0.437 nan 8.210 nan 0.000 0.431 5 V N 3.215 122.801 119.914 -0.548 0.000 2.444 5 V HA 0.612 4.732 4.120 0.001 0.000 0.294 5 V C -0.367 175.612 176.094 -0.192 0.000 1.022 5 V CA -0.639 61.467 62.300 -0.323 0.000 0.850 5 V CB 1.704 33.482 31.823 -0.075 0.000 0.992 5 V HN 0.673 nan 8.190 nan 0.000 0.426 6 N N 2.820 121.441 118.700 -0.132 0.000 2.408 6 N HA 0.614 5.354 4.740 0.001 0.000 0.280 6 N C -0.581 174.915 175.510 -0.024 0.000 1.002 6 N CA -0.156 52.843 53.050 -0.084 0.000 0.907 6 N CB 2.244 40.691 38.487 -0.068 0.000 1.161 6 N HN 0.912 nan 8.380 nan 0.000 0.488 7 T N 0.058 114.601 114.554 -0.018 0.000 2.868 7 T HA 0.204 4.554 4.350 0.001 0.000 0.306 7 T C 0.208 174.903 174.700 -0.008 0.000 1.224 7 T CA -0.709 61.388 62.100 -0.005 0.000 1.012 7 T CB 0.787 69.650 68.868 -0.008 0.000 1.221 7 T HN 0.555 nan 8.240 nan 0.000 0.499 8 N N 1.966 120.663 118.700 -0.005 0.000 2.336 8 N HA 0.081 4.822 4.740 0.001 0.000 0.189 8 N C 0.330 175.829 175.510 -0.018 0.000 1.113 8 N CA -0.062 52.984 53.050 -0.006 0.000 0.858 8 N CB -0.234 38.255 38.487 0.004 0.000 0.970 8 N HN 0.308 nan 8.380 nan 0.000 0.471 9 V N 3.185 123.081 119.914 -0.030 0.000 2.655 9 V HA 0.152 4.273 4.120 0.001 0.000 0.300 9 V C -1.823 174.247 176.094 -0.039 0.000 1.044 9 V CA -1.128 61.146 62.300 -0.043 0.000 1.095 9 V CB 0.788 32.571 31.823 -0.067 0.000 0.952 9 V HN 0.204 nan 8.190 nan 0.000 0.485 10 P HA 0.117 nan 4.420 nan 0.000 0.272 10 P C 0.520 177.800 177.300 -0.034 0.000 1.223 10 P CA -0.321 62.762 63.100 -0.028 0.000 0.784 10 P CB 0.764 32.449 31.700 -0.024 0.000 0.923 11 R N 2.610 123.098 120.500 -0.020 0.000 2.105 11 R HA -0.178 4.162 4.340 0.001 0.000 0.239 11 R C 1.961 178.248 176.300 -0.022 0.000 1.135 11 R CA 1.914 58.005 56.100 -0.015 0.000 0.967 11 R CB -0.845 29.457 30.300 0.003 0.000 0.861 11 R HN 0.544 nan 8.270 nan 0.000 0.442 12 A N -0.207 122.601 122.820 -0.021 0.000 2.019 12 A HA -0.083 4.238 4.320 0.001 0.000 0.219 12 A C 1.962 179.524 177.584 -0.038 0.000 1.164 12 A CA 1.693 53.717 52.037 -0.022 0.000 0.644 12 A CB -0.194 18.796 19.000 -0.017 0.000 0.805 12 A HN 0.390 nan 8.150 nan 0.000 0.449 13 S N -0.692 114.975 115.700 -0.055 0.000 2.603 13 S HA 0.126 4.597 4.470 0.001 0.000 0.220 13 S C 0.441 174.964 174.600 -0.129 0.000 0.967 13 S CA -0.038 58.115 58.200 -0.079 0.000 0.920 13 S CB -0.058 63.094 63.200 -0.080 0.000 0.773 13 S HN 0.234 nan 8.310 nan 0.000 0.529 14 V N 5.476 125.313 119.914 -0.128 0.000 2.405 14 V HA 0.198 4.318 4.120 0.001 0.000 0.264 14 V C -1.911 174.118 176.094 -0.109 0.000 1.048 14 V CA -1.840 60.342 62.300 -0.196 0.000 0.966 14 V CB 0.116 31.868 31.823 -0.118 0.000 1.015 14 V HN 0.221 nan 8.190 nan 0.000 0.477 15 P HA 0.187 nan 4.420 nan 0.000 0.275 15 P C -0.492 176.843 177.300 0.059 0.000 1.228 15 P CA -0.534 62.553 63.100 -0.021 0.000 0.786 15 P CB 0.693 32.382 31.700 -0.018 0.000 0.927 16 D N 1.104 121.536 120.400 0.054 0.000 2.525 16 D HA 0.217 4.857 4.640 0.001 0.000 0.235 16 D C 1.643 178.003 176.300 0.099 0.000 1.137 16 D CA 1.917 55.960 54.000 0.072 0.000 0.868 16 D CB -0.077 40.752 40.800 0.048 0.000 1.180 16 D HN 0.726 nan 8.370 nan 0.000 0.465 17 G N 1.667 110.535 108.800 0.114 0.000 2.194 17 G HA2 -0.352 3.608 3.960 0.001 0.000 0.236 17 G HA3 -0.352 3.608 3.960 0.001 0.000 0.236 17 G C 0.873 175.866 174.900 0.156 0.000 0.987 17 G CA 0.184 45.350 45.100 0.109 0.000 0.635 17 G HN 0.461 nan 8.290 nan 0.000 0.520 18 F N 1.339 121.309 119.950 0.033 0.000 2.102 18 F HA 0.195 4.722 4.527 0.000 0.000 0.298 18 F C 2.535 178.367 175.800 0.054 0.000 1.105 18 F CA 2.136 60.161 58.000 0.041 0.000 1.239 18 F CB -0.423 38.603 39.000 0.045 0.000 0.991 18 F HN 0.196 nan 8.300 nan 0.000 0.474 19 L N -0.819 120.422 121.223 0.030 0.000 2.046 19 L HA -0.240 4.100 4.340 0.001 0.000 0.208 19 L C 2.488 179.317 176.870 -0.067 0.000 1.077 19 L CA 1.541 56.346 54.840 -0.058 0.000 0.747 19 L CB -0.890 41.199 42.059 0.050 0.000 0.896 19 L HN 0.081 nan 8.230 nan 0.000 0.432 20 S N -0.737 114.953 115.700 -0.017 0.000 2.383 20 S HA -0.216 4.254 4.470 0.001 0.000 0.227 20 S C 1.848 176.422 174.600 -0.043 0.000 1.026 20 S CA 1.262 59.453 58.200 -0.015 0.000 0.981 20 S CB -0.116 63.091 63.200 0.011 0.000 0.818 20 S HN 0.425 nan 8.310 nan 0.000 0.472 21 E N 1.109 121.276 120.200 -0.056 0.000 2.072 21 E HA -0.074 4.277 4.350 0.001 0.000 0.191 21 E C 1.956 178.477 176.600 -0.131 0.000 0.985 21 E CA 0.688 57.048 56.400 -0.065 0.000 0.801 21 E CB -0.133 29.554 29.700 -0.021 0.000 0.750 21 E HN 0.404 nan 8.360 nan 0.000 0.452 22 L N 0.441 121.522 121.223 -0.236 0.000 2.012 22 L HA -0.197 4.143 4.340 0.001 0.000 0.210 22 L C 2.660 179.433 176.870 -0.162 0.000 1.073 22 L CA 1.654 56.336 54.840 -0.263 0.000 0.748 22 L CB -0.588 41.270 42.059 -0.336 0.000 0.891 22 L HN 0.232 nan 8.230 nan 0.000 0.431 23 T N -1.050 113.441 114.554 -0.105 0.000 2.708 23 T HA -0.293 4.057 4.350 0.001 0.000 0.266 23 T C 1.810 176.471 174.700 -0.066 0.000 1.037 23 T CA 1.765 63.828 62.100 -0.061 0.000 1.146 23 T CB -0.219 68.632 68.868 -0.030 0.000 0.865 23 T HN 0.421 nan 8.240 nan 0.000 0.435 24 Q N 0.247 120.010 119.800 -0.062 0.000 2.084 24 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 24 Q C 2.248 178.211 176.000 -0.062 0.000 0.978 24 Q CA 1.172 56.943 55.803 -0.053 0.000 0.844 24 Q CB -0.090 28.624 28.738 -0.039 0.000 0.898 24 Q HN 0.381 nan 8.270 nan 0.000 0.426 25 Q N 0.376 120.129 119.800 -0.078 0.000 2.172 25 Q HA -0.037 4.304 4.340 0.001 0.000 0.200 25 Q C 2.270 178.216 176.000 -0.091 0.000 0.964 25 Q CA 0.882 56.639 55.803 -0.078 0.000 0.855 25 Q CB -0.106 28.576 28.738 -0.092 0.000 0.918 25 Q HN 0.459 nan 8.270 nan 0.000 0.444 26 L N -0.029 121.118 121.223 -0.127 0.000 2.109 26 L HA -0.109 4.232 4.340 0.001 0.000 0.207 26 L C 2.420 179.231 176.870 -0.098 0.000 1.086 26 L CA 0.916 55.668 54.840 -0.147 0.000 0.760 26 L CB -0.590 41.367 42.059 -0.170 0.000 0.910 26 L HN 0.102 nan 8.230 nan 0.000 0.437 27 A N -0.258 122.514 122.820 -0.080 0.000 1.883 27 A HA -0.313 4.008 4.320 0.001 0.000 0.217 27 A C 2.192 179.740 177.584 -0.060 0.000 1.186 27 A CA 2.080 54.072 52.037 -0.075 0.000 0.624 27 A CB -0.576 18.380 19.000 -0.074 0.000 0.822 27 A HN 0.403 nan 8.150 nan 0.000 0.444 28 Q N -0.237 119.534 119.800 -0.048 0.000 2.020 28 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 28 Q C 2.067 178.064 176.000 -0.005 0.000 0.982 28 Q CA 2.471 58.256 55.803 -0.030 0.000 0.838 28 Q CB -0.595 28.127 28.738 -0.026 0.000 0.899 28 Q HN 0.554 nan 8.270 nan 0.000 0.423 29 A N -0.730 122.098 122.820 0.014 0.000 1.929 29 A HA -0.100 4.220 4.320 0.001 0.000 0.216 29 A C 2.186 179.871 177.584 0.169 0.000 1.176 29 A CA 1.893 53.991 52.037 0.102 0.000 0.628 29 A CB -0.853 18.244 19.000 0.161 0.000 0.816 29 A HN 0.614 nan 8.150 nan 0.000 0.444 30 T N -5.033 109.562 114.554 0.068 0.000 3.057 30 T HA 0.389 4.739 4.350 0.001 0.000 0.254 30 T C 1.538 176.250 174.700 0.020 0.000 1.094 30 T CA 1.142 63.283 62.100 0.068 0.000 1.088 30 T CB 0.156 69.002 68.868 -0.036 0.000 0.934 30 T HN 1.636 nan 8.240 nan 0.000 0.497 31 G N 1.827 110.618 108.800 -0.015 0.000 2.205 31 G HA2 -0.247 3.714 3.960 0.001 0.000 0.261 31 G HA3 -0.247 3.714 3.960 0.001 0.000 0.261 31 G C 0.116 174.955 174.900 -0.101 0.000 0.980 31 G CA 0.183 45.255 45.100 -0.047 0.000 0.632 31 G HN 0.643 nan 8.290 nan 0.000 0.533 32 K N 1.554 121.883 120.400 -0.117 0.000 2.237 32 K HA 0.377 4.697 4.320 0.001 0.000 0.270 32 K C -2.295 174.131 176.600 -0.290 0.000 1.015 32 K CA -1.542 54.610 56.287 -0.225 0.000 0.949 32 K CB 1.041 33.458 32.500 -0.140 0.000 0.976 32 K HN 0.187 nan 8.250 nan 0.000 0.472 33 P HA 0.085 nan 4.420 nan 0.000 0.271 33 P C -2.205 174.948 177.300 -0.246 0.000 1.216 33 P CA -1.379 61.490 63.100 -0.384 0.000 0.776 33 P CB 0.118 31.513 31.700 -0.508 0.000 0.881 34 P HA -0.177 nan 4.420 nan 0.000 0.218 34 P C 1.669 178.969 177.300 -0.000 0.000 1.146 34 P CA 1.458 64.526 63.100 -0.053 0.000 0.813 34 P CB -0.091 31.585 31.700 -0.040 0.000 0.778 35 Q N -1.806 118.002 119.800 0.013 0.000 2.291 35 Q HA -0.189 4.151 4.340 0.001 0.000 0.205 35 Q C 1.294 177.412 176.000 0.197 0.000 0.970 35 Q CA 1.152 57.016 55.803 0.101 0.000 0.876 35 Q CB -0.273 28.536 28.738 0.119 0.000 0.935 35 Q HN 0.218 nan 8.270 nan 0.000 0.455 36 Y N 0.044 120.282 120.300 -0.103 0.000 2.395 36 Y HA 0.114 4.664 4.550 0.001 0.000 0.293 36 Y C 0.712 176.548 175.900 -0.106 0.000 1.123 36 Y CA -0.068 57.937 58.100 -0.159 0.000 1.227 36 Y CB 0.189 38.527 38.460 -0.204 0.000 1.012 36 Y HN 0.023 nan 8.280 nan 0.000 0.552 37 I N 0.801 121.430 120.570 0.098 0.000 2.441 37 I HA 0.319 4.489 4.170 0.001 0.000 0.287 37 I C 0.164 176.313 176.117 0.053 0.000 1.049 37 I CA -0.498 60.836 61.300 0.055 0.000 1.381 37 I CB 0.767 38.780 38.000 0.021 0.000 1.409 37 I HN -0.072 nan 8.210 nan 0.000 0.523 38 A N 6.816 129.673 122.820 0.062 0.000 2.318 38 A HA 0.799 5.120 4.320 0.001 0.000 0.324 38 A C -0.738 176.909 177.584 0.104 0.000 1.170 38 A CA -0.464 51.615 52.037 0.070 0.000 0.810 38 A CB 1.327 20.362 19.000 0.058 0.000 1.198 38 A HN 0.459 nan 8.150 nan 0.000 0.484 39 V N 2.591 122.569 119.914 0.106 0.000 2.735 39 V HA 0.518 4.638 4.120 0.001 0.000 0.310 39 V C -0.568 175.630 176.094 0.175 0.000 1.061 39 V CA -0.463 61.926 62.300 0.150 0.000 0.913 39 V CB 1.969 33.861 31.823 0.114 0.000 1.005 39 V HN 1.010 nan 8.190 nan 0.000 0.428 40 H N 2.564 121.650 119.070 0.028 0.000 3.096 40 H HA 0.691 5.248 4.556 0.001 0.000 0.335 40 H C -2.096 173.234 175.328 0.003 0.000 0.990 40 H CA -0.473 55.581 56.048 0.010 0.000 1.393 40 H CB 2.082 31.836 29.762 -0.013 0.000 1.742 40 H HN 0.464 nan 8.280 nan 0.000 0.501 41 V N 6.168 126.159 119.914 0.129 0.000 2.448 41 V HA 0.257 4.378 4.120 0.001 0.000 0.295 41 V C -0.351 175.730 176.094 -0.022 0.000 1.025 41 V CA -0.712 61.615 62.300 0.047 0.000 0.859 41 V CB 1.665 33.631 31.823 0.239 0.000 0.988 41 V HN 0.536 nan 8.190 nan 0.000 0.431 42 V N 7.374 127.216 119.914 -0.119 0.000 2.305 42 V HA 0.379 4.500 4.120 0.001 0.000 0.275 42 V C -2.158 173.914 176.094 -0.036 0.000 1.020 42 V CA -1.414 60.832 62.300 -0.090 0.000 0.811 42 V CB 1.407 33.120 31.823 -0.183 0.000 1.031 42 V HN 0.709 nan 8.190 nan 0.000 0.439 43 P HA 0.352 nan 4.420 nan 0.000 0.279 43 P C -0.218 177.079 177.300 -0.005 0.000 1.276 43 P CA 0.004 63.100 63.100 -0.007 0.000 0.801 43 P CB 0.766 32.464 31.700 -0.004 0.000 1.127 44 D N -2.729 117.666 120.400 -0.008 0.000 2.981 44 D HA -0.109 4.532 4.640 0.001 0.000 0.223 44 D C -0.120 176.180 176.300 -0.000 0.000 1.151 44 D CA 1.032 55.030 54.000 -0.004 0.000 0.827 44 D CB -0.886 39.914 40.800 0.001 0.000 1.101 44 D HN 0.398 nan 8.370 nan 0.000 0.426 45 Q N 0.023 119.822 119.800 -0.001 0.000 2.306 45 Q HA 0.397 4.737 4.340 0.001 0.000 0.241 45 Q C 0.343 176.348 176.000 0.009 0.000 0.948 45 Q CA -0.656 55.149 55.803 0.003 0.000 0.886 45 Q CB 1.248 29.987 28.738 0.001 0.000 1.227 45 Q HN 0.230 nan 8.270 nan 0.000 0.457 46 L N 3.549 124.779 121.223 0.012 0.000 2.312 46 L HA 0.318 4.658 4.340 0.001 0.000 0.287 46 L C -0.869 176.014 176.870 0.023 0.000 1.091 46 L CA 0.748 55.597 54.840 0.015 0.000 0.846 46 L CB -0.296 41.771 42.059 0.013 0.000 1.219 46 L HN 0.557 nan 8.230 nan 0.000 0.439 47 M N 4.208 123.826 119.600 0.031 0.000 2.531 47 M HA 0.806 5.287 4.480 0.001 0.000 0.286 47 M C -0.788 175.548 176.300 0.060 0.000 1.232 47 M CA -0.647 54.682 55.300 0.048 0.000 0.877 47 M CB 2.271 34.909 32.600 0.063 0.000 1.726 47 M HN 0.504 nan 8.290 nan 0.000 0.463 48 A N 1.450 124.314 122.820 0.074 0.000 2.435 48 A HA 0.921 5.242 4.320 0.001 0.000 0.304 48 A C -2.123 175.549 177.584 0.147 0.000 1.064 48 A CA -0.485 51.608 52.037 0.093 0.000 0.727 48 A CB 1.561 20.595 19.000 0.057 0.000 1.284 48 A HN 0.734 nan 8.150 nan 0.000 0.415 49 F N 1.408 121.358 119.950 -0.001 0.000 2.539 49 F HA 0.543 5.072 4.527 0.004 0.000 0.328 49 F C 0.973 176.768 175.800 -0.008 0.000 1.148 49 F CA 0.297 58.292 58.000 -0.009 0.000 0.940 49 F CB 1.844 40.806 39.000 -0.064 0.000 1.194 49 F HN 1.444 nan 8.300 nan 0.000 0.438 50 G N 3.347 112.199 108.800 0.087 0.000 2.258 50 G HA2 0.028 3.989 3.960 0.001 0.000 0.274 50 G HA3 0.028 3.989 3.960 0.001 0.000 0.274 50 G C 1.141 176.091 174.900 0.083 0.000 1.021 50 G CA 0.782 45.945 45.100 0.105 0.000 0.798 50 G HN 2.239 nan 8.290 nan 0.000 0.507 51 G N -2.060 106.777 108.800 0.062 0.000 2.179 51 G HA2 0.040 4.000 3.960 0.001 0.000 0.260 51 G HA3 0.040 4.000 3.960 0.001 0.000 0.260 51 G C 0.560 175.492 174.900 0.053 0.000 0.977 51 G CA 1.503 46.631 45.100 0.046 0.000 0.641 51 G HN 2.316 nan 8.290 nan 0.000 0.533 52 S N -0.414 115.332 115.700 0.077 0.000 2.537 52 S HA 0.693 5.164 4.470 0.001 0.000 0.301 52 S C 1.017 175.656 174.600 0.064 0.000 1.092 52 S CA 0.740 58.976 58.200 0.060 0.000 1.048 52 S CB 1.774 65.006 63.200 0.053 0.000 1.053 52 S HN 1.389 nan 8.310 nan 0.000 0.501 53 S N 2.322 118.045 115.700 0.038 0.000 2.583 53 S HA 0.303 4.773 4.470 0.001 0.000 0.239 53 S C 0.128 174.734 174.600 0.011 0.000 0.966 53 S CA -0.605 57.614 58.200 0.031 0.000 0.973 53 S CB -0.208 63.006 63.200 0.023 0.000 0.794 53 S HN 0.705 nan 8.310 nan 0.000 0.463 54 E N 2.951 123.151 120.200 0.000 0.000 2.425 54 E HA 0.219 4.569 4.350 0.001 0.000 0.258 54 E C -2.526 174.049 176.600 -0.041 0.000 1.151 54 E CA -1.941 54.444 56.400 -0.025 0.000 0.958 54 E CB -0.305 29.372 29.700 -0.038 0.000 0.968 54 E HN 0.198 nan 8.360 nan 0.000 0.451 55 P HA -0.075 nan 4.420 nan 0.000 0.261 55 P C -0.508 176.725 177.300 -0.112 0.000 1.173 55 P CA 0.389 63.448 63.100 -0.068 0.000 0.760 55 P CB 0.244 31.902 31.700 -0.070 0.000 0.783 56 C N 1.406 120.651 119.300 -0.090 0.000 3.318 56 C HA 0.950 5.411 4.460 0.001 0.000 0.322 56 C C -1.140 173.823 174.990 -0.046 0.000 1.398 56 C CA -1.020 57.914 59.018 -0.139 0.000 1.339 56 C CB 1.251 28.931 27.740 -0.100 0.000 1.668 56 C HN 0.652 nan 8.230 nan 0.000 0.462 57 A N 0.924 123.729 122.820 -0.025 0.000 2.520 57 A HA 0.837 5.157 4.320 0.001 0.000 0.298 57 A C -1.529 176.122 177.584 0.111 0.000 1.051 57 A CA -0.491 51.570 52.037 0.040 0.000 0.690 57 A CB 1.049 20.073 19.000 0.039 0.000 1.281 57 A HN 1.100 nan 8.150 nan 0.000 0.402 58 L N 1.407 122.690 121.223 0.100 0.000 2.325 58 L HA 0.594 4.934 4.340 0.001 0.000 0.281 58 L C -0.779 176.105 176.870 0.023 0.000 1.004 58 L CA -0.519 54.395 54.840 0.124 0.000 0.823 58 L CB 1.554 43.688 42.059 0.125 0.000 1.236 58 L HN 0.777 nan 8.230 nan 0.000 0.415 59 C N 0.995 120.302 119.300 0.012 0.000 2.848 59 C HA 0.863 5.323 4.460 0.001 0.000 0.317 59 C C 0.098 175.022 174.990 -0.110 0.000 1.260 59 C CA -0.761 58.183 59.018 -0.124 0.000 1.656 59 C CB 2.071 29.776 27.740 -0.057 0.000 2.174 59 C HN 0.863 nan 8.230 nan 0.000 0.479 60 S N 0.603 116.200 115.700 -0.171 0.000 2.546 60 S HA 0.808 5.278 4.470 0.001 0.000 0.274 60 S C -1.493 173.145 174.600 0.063 0.000 1.121 60 S CA -0.574 57.607 58.200 -0.033 0.000 0.887 60 S CB 1.565 64.871 63.200 0.176 0.000 1.094 60 S HN 0.760 nan 8.310 nan 0.000 0.474 61 L N 2.485 123.747 121.223 0.066 0.000 2.372 61 L HA 0.626 4.966 4.340 0.001 0.000 0.274 61 L C -1.530 175.449 176.870 0.183 0.000 0.988 61 L CA -0.190 54.790 54.840 0.234 0.000 0.833 61 L CB 1.015 43.213 42.059 0.233 0.000 1.236 61 L HN 0.942 nan 8.230 nan 0.000 0.410 62 H N 2.460 121.672 119.070 0.236 0.000 2.467 62 H HA 0.816 5.372 4.556 0.001 0.000 0.331 62 H C -0.541 174.871 175.328 0.140 0.000 1.120 62 H CA -0.203 55.976 56.048 0.219 0.000 1.270 62 H CB 1.753 31.596 29.762 0.136 0.000 1.466 62 H HN 0.593 nan 8.280 nan 0.000 0.504 63 S N 1.885 117.726 115.700 0.234 0.000 2.533 63 S HA 0.384 4.854 4.470 0.001 0.000 0.271 63 S C -1.025 173.645 174.600 0.116 0.000 1.143 63 S CA -0.800 57.482 58.200 0.136 0.000 0.891 63 S CB 0.685 63.944 63.200 0.098 0.000 1.105 63 S HN 0.554 nan 8.310 nan 0.000 0.468 64 I N 4.533 125.139 120.570 0.061 0.000 2.311 64 I HA 0.457 4.628 4.170 0.001 0.000 0.297 64 I C 1.169 177.313 176.117 0.045 0.000 1.131 64 I CA 0.640 61.968 61.300 0.046 0.000 1.289 64 I CB -0.374 37.619 38.000 -0.012 0.000 1.446 64 I HN 1.011 nan 8.210 nan 0.000 0.524 65 G N 5.735 114.574 108.800 0.064 0.000 2.750 65 G HA2 -0.259 3.702 3.960 0.001 0.000 0.228 65 G HA3 -0.259 3.702 3.960 0.001 0.000 0.228 65 G C 0.345 175.292 174.900 0.077 0.000 1.367 65 G CA -0.466 44.669 45.100 0.058 0.000 0.871 65 G HN 0.618 nan 8.290 nan 0.000 0.560 66 K N -2.341 118.102 120.400 0.071 0.000 3.209 66 K HA -0.172 4.149 4.320 0.001 0.000 0.289 66 K C 0.419 177.121 176.600 0.170 0.000 1.191 66 K CA 1.705 58.058 56.287 0.111 0.000 0.851 66 K CB -1.768 30.817 32.500 0.142 0.000 1.242 66 K HN 0.931 nan 8.250 nan 0.000 0.480 67 I N 0.339 120.973 120.570 0.107 0.000 2.406 67 I HA 0.679 4.849 4.170 0.001 0.000 0.290 67 I C 0.979 177.094 176.117 -0.005 0.000 0.999 67 I CA -0.088 61.264 61.300 0.088 0.000 1.124 67 I CB 1.554 39.621 38.000 0.111 0.000 1.289 67 I HN 0.278 nan 8.210 nan 0.000 0.441 68 G N 3.156 111.904 108.800 -0.087 0.000 2.349 68 G HA2 0.408 4.368 3.960 0.001 0.000 0.294 68 G HA3 0.408 4.368 3.960 0.001 0.000 0.294 68 G C 0.396 175.201 174.900 -0.159 0.000 1.380 68 G CA -0.102 44.938 45.100 -0.099 0.000 0.811 68 G HN 0.685 nan 8.290 nan 0.000 0.519 69 G N 0.177 108.906 108.800 -0.119 0.000 2.628 69 G HA2 0.121 4.082 3.960 0.001 0.000 0.217 69 G HA3 0.121 4.082 3.960 0.001 0.000 0.217 69 G C 2.047 176.850 174.900 -0.161 0.000 1.240 69 G CA 2.837 47.865 45.100 -0.120 0.000 0.792 69 G HN 1.685 nan 8.290 nan 0.000 0.593 70 A N -0.181 122.545 122.820 -0.155 0.000 1.929 70 A HA 0.014 4.334 4.320 0.001 0.000 0.216 70 A C 2.367 179.785 177.584 -0.276 0.000 1.176 70 A CA 1.867 53.801 52.037 -0.173 0.000 0.628 70 A CB -0.376 18.544 19.000 -0.132 0.000 0.816 70 A HN 0.502 nan 8.150 nan 0.000 0.444 71 Q N -0.178 119.415 119.800 -0.346 0.000 2.084 71 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 71 Q C 1.752 177.176 176.000 -0.960 0.000 0.978 71 Q CA 1.553 56.983 55.803 -0.621 0.000 0.844 71 Q CB -0.234 28.198 28.738 -0.509 0.000 0.898 71 Q HN 0.613 nan 8.270 nan 0.000 0.426 72 N N 0.457 118.756 118.700 -0.669 0.000 2.188 72 N HA -0.098 4.642 4.740 0.001 0.000 0.184 72 N C 1.527 176.777 175.510 -0.434 0.000 1.018 72 N CA 1.004 53.606 53.050 -0.746 0.000 0.858 72 N CB -0.130 37.902 38.487 -0.758 0.000 0.989 72 N HN 0.197 nan 8.380 nan 0.000 0.426 73 R N 0.029 120.357 120.500 -0.286 0.000 2.096 73 R HA 0.007 4.347 4.340 0.001 0.000 0.235 73 R C 2.219 178.446 176.300 -0.122 0.000 1.127 73 R CA 1.040 57.058 56.100 -0.136 0.000 0.968 73 R CB -0.372 29.864 30.300 -0.107 0.000 0.861 73 R HN 0.144 nan 8.270 nan 0.000 0.440 74 S N -0.022 115.540 115.700 -0.230 0.000 2.368 74 S HA -0.141 4.330 4.470 0.001 0.000 0.224 74 S C 1.727 176.288 174.600 -0.064 0.000 1.029 74 S CA 1.033 59.124 58.200 -0.182 0.000 0.988 74 S CB -0.169 62.868 63.200 -0.271 0.000 0.838 74 S HN 0.278 nan 8.310 nan 0.000 0.462 75 Y N 2.029 122.295 120.300 -0.058 0.000 2.165 75 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 75 Y C 3.043 178.993 175.900 0.084 0.000 1.155 75 Y CA 0.845 58.950 58.100 0.008 0.000 1.164 75 Y CB -1.254 37.244 38.460 0.063 0.000 0.978 75 Y HN 0.234 nan 8.280 nan 0.000 0.513 76 S N -0.304 115.562 115.700 0.276 0.000 2.368 76 S HA -0.189 4.281 4.470 0.001 0.000 0.224 76 S C 2.076 176.757 174.600 0.135 0.000 1.029 76 S CA 1.345 59.694 58.200 0.249 0.000 0.988 76 S CB -0.201 63.139 63.200 0.233 0.000 0.838 76 S HN 0.417 nan 8.310 nan 0.000 0.462 77 K N 0.801 121.251 120.400 0.084 0.000 2.026 77 K HA -0.111 4.210 4.320 0.001 0.000 0.208 77 K C 2.183 178.812 176.600 0.048 0.000 1.048 77 K CA 1.219 57.535 56.287 0.049 0.000 0.929 77 K CB -0.312 32.200 32.500 0.020 0.000 0.713 77 K HN 0.229 nan 8.250 nan 0.000 0.439 78 L N 1.497 122.752 121.223 0.054 0.000 1.989 78 L HA -0.166 4.175 4.340 0.001 0.000 0.211 78 L C 1.950 178.829 176.870 0.014 0.000 1.071 78 L CA 1.689 56.548 54.840 0.032 0.000 0.749 78 L CB -0.418 41.666 42.059 0.041 0.000 0.890 78 L HN 0.232 nan 8.230 nan 0.000 0.431 79 L N -1.787 119.447 121.223 0.019 0.000 2.131 79 L HA -0.180 4.160 4.340 0.001 0.000 0.206 79 L C 2.582 179.494 176.870 0.069 0.000 1.087 79 L CA 0.952 55.783 54.840 -0.016 0.000 0.767 79 L CB -0.707 41.315 42.059 -0.062 0.000 0.917 79 L HN 0.350 nan 8.230 nan 0.000 0.441 80 C N 0.219 119.569 119.300 0.083 0.000 2.425 80 C HA -0.089 4.372 4.460 0.001 0.000 0.277 80 C C 2.912 177.935 174.990 0.055 0.000 1.280 80 C CA 0.903 59.964 59.018 0.072 0.000 1.744 80 C CB -1.481 26.296 27.740 0.061 0.000 1.989 80 C HN 0.703 nan 8.230 nan 0.000 0.491 81 G N 0.284 109.112 108.800 0.047 0.000 2.418 81 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 81 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 81 G C 1.565 176.497 174.900 0.054 0.000 1.158 81 G CA 0.632 45.755 45.100 0.038 0.000 0.771 81 G HN 0.523 nan 8.290 nan 0.000 0.545 82 L N -0.177 121.089 121.223 0.071 0.000 2.093 82 L HA 0.070 4.411 4.340 0.001 0.000 0.208 82 L C 2.861 179.845 176.870 0.190 0.000 1.085 82 L CA 0.441 55.356 54.840 0.124 0.000 0.755 82 L CB -0.283 41.839 42.059 0.105 0.000 0.904 82 L HN 0.181 nan 8.230 nan 0.000 0.435 83 L N -0.712 120.615 121.223 0.173 0.000 2.141 83 L HA -0.139 4.202 4.340 0.001 0.000 0.209 83 L C 2.814 179.719 176.870 0.057 0.000 1.094 83 L CA 0.923 55.858 54.840 0.158 0.000 0.763 83 L CB -0.679 41.469 42.059 0.149 0.000 0.908 83 L HN 0.223 nan 8.230 nan 0.000 0.437 84 A N 0.043 122.888 122.820 0.041 0.000 1.873 84 A HA -0.222 4.098 4.320 0.001 0.000 0.215 84 A C 2.210 179.797 177.584 0.005 0.000 1.186 84 A CA 1.760 53.801 52.037 0.006 0.000 0.616 84 A CB -0.370 18.632 19.000 0.003 0.000 0.823 84 A HN 0.349 nan 8.150 nan 0.000 0.442 85 E N -0.338 119.878 120.200 0.026 0.000 2.072 85 E HA -0.114 4.236 4.350 0.001 0.000 0.190 85 E C 2.157 178.764 176.600 0.012 0.000 0.982 85 E CA 1.197 57.610 56.400 0.022 0.000 0.803 85 E CB -0.026 29.698 29.700 0.039 0.000 0.755 85 E HN 0.375 nan 8.360 nan 0.000 0.453 86 R N -0.547 119.967 120.500 0.024 0.000 2.128 86 R HA 0.207 4.548 4.340 0.001 0.000 0.211 86 R C 1.854 178.055 176.300 -0.164 0.000 1.067 86 R CA 0.627 56.703 56.100 -0.039 0.000 1.010 86 R CB -0.045 30.279 30.300 0.040 0.000 0.922 86 R HN 0.275 nan 8.270 nan 0.000 0.457 87 L N 0.066 121.198 121.223 -0.151 0.000 2.766 87 L HA 0.319 4.660 4.340 0.001 0.000 0.242 87 L C -0.017 176.795 176.870 -0.098 0.000 1.136 87 L CA -0.181 54.554 54.840 -0.175 0.000 0.933 87 L CB 0.239 42.178 42.059 -0.200 0.000 1.241 87 L HN 0.039 nan 8.230 nan 0.000 0.522 88 R N 0.737 121.197 120.500 -0.066 0.000 3.525 88 R HA -0.151 4.190 4.340 0.001 0.000 0.276 88 R C -0.364 175.901 176.300 -0.058 0.000 1.116 88 R CA 0.518 56.586 56.100 -0.052 0.000 0.745 88 R CB -2.074 28.195 30.300 -0.052 0.000 1.185 88 R HN 0.308 nan 8.270 nan 0.000 0.454 89 I N 0.337 120.873 120.570 -0.056 0.000 2.336 89 I HA 0.109 4.279 4.170 0.001 0.000 0.292 89 I C 1.022 177.091 176.117 -0.080 0.000 0.991 89 I CA -0.373 60.882 61.300 -0.075 0.000 1.227 89 I CB 1.783 39.742 38.000 -0.067 0.000 1.366 89 I HN 0.045 nan 8.210 nan 0.000 0.466 90 S N 7.270 122.904 115.700 -0.110 0.000 2.537 90 S HA 0.147 4.617 4.470 0.001 0.000 0.286 90 S C -1.444 173.075 174.600 -0.135 0.000 1.299 90 S CA -0.993 57.141 58.200 -0.111 0.000 1.067 90 S CB 0.819 63.945 63.200 -0.125 0.000 0.864 90 S HN 0.375 nan 8.310 nan 0.000 0.494 91 P HA -0.111 nan 4.420 nan 0.000 0.219 91 P C 0.650 177.878 177.300 -0.120 0.000 1.146 91 P CA 1.033 64.090 63.100 -0.072 0.000 0.808 91 P CB -0.045 31.639 31.700 -0.025 0.000 0.779 92 D N -1.487 118.823 120.400 -0.150 0.000 2.349 92 D HA -0.075 4.565 4.640 0.001 0.000 0.224 92 D C 0.963 177.000 176.300 -0.440 0.000 1.029 92 D CA 0.364 54.258 54.000 -0.176 0.000 0.879 92 D CB -0.513 40.230 40.800 -0.095 0.000 0.906 92 D HN 0.164 nan 8.370 nan 0.000 0.528 93 R N 0.059 120.185 120.500 -0.624 0.000 2.700 93 R HA 0.328 4.669 4.340 0.001 0.000 0.377 93 R C -0.859 174.845 176.300 -0.992 0.000 1.130 93 R CA -0.245 55.054 56.100 -1.334 0.000 1.055 93 R CB 1.416 31.185 30.300 -0.885 0.000 1.387 93 R HN -0.013 nan 8.270 nan 0.000 0.580 94 V N 1.204 120.801 119.914 -0.528 0.000 2.540 94 V HA 0.392 4.512 4.120 0.001 0.000 0.302 94 V C -1.012 175.089 176.094 0.010 0.000 1.035 94 V CA -0.889 61.318 62.300 -0.156 0.000 0.873 94 V CB 1.759 33.563 31.823 -0.032 0.000 0.992 94 V HN 0.084 nan 8.190 nan 0.000 0.428 95 Y N 4.262 124.711 120.300 0.248 0.000 2.429 95 Y HA 0.707 5.256 4.550 -0.001 0.000 0.342 95 Y C 0.021 175.955 175.900 0.057 0.000 1.004 95 Y CA -1.520 56.679 58.100 0.166 0.000 1.075 95 Y CB 1.903 40.454 38.460 0.151 0.000 1.214 95 Y HN 0.433 nan 8.280 nan 0.000 0.455 96 I N 3.759 124.426 120.570 0.163 0.000 2.439 96 I HA 0.290 4.461 4.170 0.001 0.000 0.285 96 I C -0.802 175.122 176.117 -0.322 0.000 1.021 96 I CA -0.799 60.440 61.300 -0.101 0.000 1.091 96 I CB 1.313 39.202 38.000 -0.185 0.000 1.242 96 I HN 0.498 nan 8.210 nan 0.000 0.439 97 N N 5.664 124.167 118.700 -0.329 0.000 2.444 97 N HA 0.302 5.042 4.740 0.001 0.000 0.271 97 N C -1.204 173.883 175.510 -0.704 0.000 1.069 97 N CA -0.169 52.606 53.050 -0.458 0.000 0.965 97 N CB 1.021 39.295 38.487 -0.354 0.000 1.092 97 N HN 0.330 nan 8.380 nan 0.000 0.476 98 Y N 1.900 121.949 120.300 -0.418 0.000 2.330 98 Y HA 0.325 4.875 4.550 0.001 0.000 0.336 98 Y C -0.425 175.139 175.900 -0.559 0.000 1.036 98 Y CA -0.497 57.409 58.100 -0.324 0.000 1.125 98 Y CB 0.812 39.220 38.460 -0.087 0.000 1.194 98 Y HN 0.365 nan 8.280 nan 0.000 0.469 99 Y N 1.340 121.635 120.300 -0.007 0.000 2.338 99 Y HA 0.238 4.788 4.550 0.000 0.000 0.333 99 Y C -0.420 175.508 175.900 0.048 0.000 0.968 99 Y CA -1.473 56.599 58.100 -0.047 0.000 1.123 99 Y CB 1.348 39.656 38.460 -0.252 0.000 1.165 99 Y HN 0.496 nan 8.280 nan 0.000 0.452 100 D N 4.167 124.685 120.400 0.197 0.000 2.339 100 D HA 0.201 4.842 4.640 0.001 0.000 0.241 100 D C -0.623 175.775 176.300 0.164 0.000 1.183 100 D CA -0.105 53.990 54.000 0.157 0.000 0.859 100 D CB 0.599 41.463 40.800 0.107 0.000 1.067 100 D HN 0.321 nan 8.370 nan 0.000 0.484 101 M N 2.966 122.666 119.600 0.167 0.000 2.264 101 M HA 0.196 4.676 4.480 0.001 0.000 0.352 101 M C 0.419 176.787 176.300 0.113 0.000 1.173 101 M CA -0.603 54.789 55.300 0.154 0.000 1.075 101 M CB 1.001 33.706 32.600 0.175 0.000 1.621 101 M HN 0.325 nan 8.290 nan 0.000 0.457 102 N N 1.482 120.242 118.700 0.101 0.000 2.520 102 N HA 0.183 4.923 4.740 0.001 0.000 0.273 102 N C 0.625 176.196 175.510 0.102 0.000 1.155 102 N CA 0.210 53.312 53.050 0.087 0.000 0.967 102 N CB 1.398 39.929 38.487 0.073 0.000 1.092 102 N HN 0.751 nan 8.380 nan 0.000 0.457 103 A N 3.880 126.763 122.820 0.105 0.000 2.024 103 A HA -0.118 4.203 4.320 0.001 0.000 0.220 103 A C 1.962 179.642 177.584 0.160 0.000 1.164 103 A CA 1.882 54.012 52.037 0.155 0.000 0.643 103 A CB -0.584 18.506 19.000 0.149 0.000 0.806 103 A HN 0.787 nan 8.150 nan 0.000 0.451 104 A N -0.415 122.468 122.820 0.105 0.000 2.168 104 A HA -0.061 4.260 4.320 0.001 0.000 0.215 104 A C 1.458 179.081 177.584 0.065 0.000 1.152 104 A CA 1.219 53.302 52.037 0.076 0.000 0.716 104 A CB -0.572 18.461 19.000 0.056 0.000 0.794 104 A HN 0.708 nan 8.150 nan 0.000 0.465 105 N N -0.875 117.873 118.700 0.079 0.000 2.235 105 N HA 0.230 4.970 4.740 0.001 0.000 0.209 105 N C -1.037 174.518 175.510 0.075 0.000 1.122 105 N CA -0.170 52.919 53.050 0.064 0.000 0.845 105 N CB 1.111 39.636 38.487 0.062 0.000 1.004 105 N HN 0.149 nan 8.380 nan 0.000 0.499 106 V N 1.023 121.008 119.914 0.118 0.000 2.350 106 V HA 0.502 4.623 4.120 0.001 0.000 0.285 106 V C 0.547 176.694 176.094 0.089 0.000 1.014 106 V CA -0.990 61.401 62.300 0.151 0.000 0.831 106 V CB 1.198 33.199 31.823 0.297 0.000 1.000 106 V HN 0.088 nan 8.190 nan 0.000 0.433 107 G N 3.280 112.100 108.800 0.032 0.000 2.377 107 G HA2 0.546 4.507 3.960 0.001 0.000 0.299 107 G HA3 0.546 4.507 3.960 0.001 0.000 0.299 107 G C -1.523 173.380 174.900 0.005 0.000 1.150 107 G CA -0.369 44.710 45.100 -0.035 0.000 0.847 107 G HN 0.815 nan 8.290 nan 0.000 0.501 108 W N 2.116 123.203 121.300 -0.355 0.000 3.707 108 W HA 0.401 5.061 4.660 0.001 0.000 0.294 108 W C -0.051 176.291 176.519 -0.296 0.000 1.248 108 W CA -0.882 56.259 57.345 -0.341 0.000 1.217 108 W CB 0.556 29.680 29.460 -0.558 0.000 1.306 108 W HN 0.812 nan 8.180 nan 0.000 0.532 109 N N 5.148 123.234 118.700 -1.024 0.000 2.725 109 N HA -0.308 4.433 4.740 0.001 0.000 0.251 109 N C 0.220 175.387 175.510 -0.571 0.000 1.031 109 N CA 1.340 53.749 53.050 -1.068 0.000 0.720 109 N CB -0.708 36.594 38.487 -1.975 0.000 0.930 109 N HN 0.756 nan 8.380 nan 0.000 0.543 110 N N -1.922 116.560 118.700 -0.363 0.000 2.936 110 N HA -0.174 4.566 4.740 0.001 0.000 0.236 110 N C -0.341 175.054 175.510 -0.191 0.000 0.930 110 N CA 1.480 54.391 53.050 -0.233 0.000 0.966 110 N CB -1.183 37.178 38.487 -0.211 0.000 1.090 110 N HN 0.590 nan 8.380 nan 0.000 0.592 111 S N -1.665 113.903 115.700 -0.220 0.000 3.144 111 S HA 0.760 5.231 4.470 0.001 0.000 0.325 111 S C -0.456 174.045 174.600 -0.165 0.000 1.161 111 S CA 0.434 58.539 58.200 -0.159 0.000 0.920 111 S CB 1.491 64.607 63.200 -0.140 0.000 1.340 111 S HN 0.371 nan 8.310 nan 0.000 0.681 112 T N -1.059 113.410 114.554 -0.141 0.000 2.888 112 T HA 0.648 4.998 4.350 0.001 0.000 0.288 112 T C -0.344 174.249 174.700 -0.179 0.000 1.063 112 T CA -0.419 61.585 62.100 -0.159 0.000 1.010 112 T CB 0.566 69.413 68.868 -0.035 0.000 1.214 112 T HN 0.307 nan 8.240 nan 0.000 0.533 113 F N 0.341 120.339 119.950 0.079 0.000 2.797 113 F HA 0.442 4.969 4.527 0.000 0.000 0.302 113 F C 2.405 178.228 175.800 0.039 0.000 1.130 113 F CA -0.167 57.863 58.000 0.051 0.000 1.387 113 F CB -0.600 38.395 39.000 -0.009 0.000 1.107 113 F HN 0.795 nan 8.300 nan 0.000 0.577 114 A N -0.433 122.486 122.820 0.165 0.000 2.119 114 A HA 0.223 4.544 4.320 0.001 0.000 0.216 114 A C 0.879 178.517 177.584 0.090 0.000 1.152 114 A CA 0.796 52.900 52.037 0.111 0.000 0.708 114 A CB -0.337 18.708 19.000 0.075 0.000 0.805 114 A HN 0.270 nan 8.150 nan 0.000 0.460 115 L N 0.000 121.274 121.223 0.085 0.000 2.949 115 L HA 0.000 4.340 4.340 0.001 0.000 0.249 115 L CA 0.000 54.879 54.840 0.065 0.000 0.813 115 L CB 0.000 42.074 42.059 0.026 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502