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 1mfi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE MNAANVGWNG STFA 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 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 2 M N -0.063 119.613 119.600 0.126 0.000 2.393 2 M HA 0.765 5.233 4.480 -0.020 0.000 0.299 2 M C -1.605 174.854 176.300 0.265 0.000 1.103 2 M CA -0.674 54.716 55.300 0.150 0.000 0.910 2 M CB 2.851 35.504 32.600 0.088 0.000 1.659 2 M HN 0.236 nan 8.290 nan 0.000 0.445 3 F N 3.687 123.675 119.950 0.063 0.000 2.493 3 F HA 0.798 5.313 4.527 -0.021 0.000 0.329 3 F C -1.741 174.102 175.800 0.072 0.000 1.126 3 F CA -1.327 56.706 58.000 0.055 0.000 0.937 3 F CB 1.321 40.316 39.000 -0.009 0.000 1.146 3 F HN 0.619 nan 8.300 nan 0.000 0.442 4 I N 6.258 126.425 120.570 -0.671 0.000 2.509 4 I HA 0.531 4.689 4.170 -0.020 0.000 0.293 4 I C -1.201 174.485 176.117 -0.719 0.000 1.020 4 I CA -1.073 59.925 61.300 -0.503 0.000 1.088 4 I CB 2.094 39.957 38.000 -0.228 0.000 1.267 4 I HN 0.226 nan 8.210 nan 0.000 0.430 5 V N 4.863 124.491 119.914 -0.476 0.000 2.443 5 V HA 0.375 4.483 4.120 -0.020 0.000 0.293 5 V C -0.632 175.349 176.094 -0.188 0.000 1.021 5 V CA -0.659 61.463 62.300 -0.297 0.000 0.848 5 V CB 1.631 33.403 31.823 -0.084 0.000 0.998 5 V HN 0.665 nan 8.190 nan 0.000 0.424 6 N N 2.138 120.758 118.700 -0.134 0.000 2.408 6 N HA 0.714 5.442 4.740 -0.020 0.000 0.280 6 N C -0.545 174.945 175.510 -0.033 0.000 1.002 6 N CA -0.110 52.886 53.050 -0.091 0.000 0.907 6 N CB 1.950 40.392 38.487 -0.075 0.000 1.161 6 N HN 0.741 nan 8.380 nan 0.000 0.488 7 T N 0.189 114.726 114.554 -0.027 0.000 2.900 7 T HA 0.271 4.608 4.350 -0.020 0.000 0.303 7 T C -0.049 174.645 174.700 -0.010 0.000 1.142 7 T CA -0.779 61.313 62.100 -0.012 0.000 1.007 7 T CB 0.640 69.495 68.868 -0.021 0.000 1.156 7 T HN 0.602 nan 8.240 nan 0.000 0.490 8 N N 2.129 120.828 118.700 -0.003 0.000 2.398 8 N HA 0.072 4.799 4.740 -0.020 0.000 0.188 8 N C 0.389 175.892 175.510 -0.011 0.000 1.122 8 N CA -0.056 52.993 53.050 -0.001 0.000 0.866 8 N CB -0.254 38.238 38.487 0.009 0.000 0.970 8 N HN 0.298 nan 8.380 nan 0.000 0.462 9 V N 2.361 122.261 119.914 -0.023 0.000 2.740 9 V HA 0.144 4.252 4.120 -0.020 0.000 0.303 9 V C -1.940 174.138 176.094 -0.028 0.000 1.054 9 V CA -1.089 61.192 62.300 -0.032 0.000 1.106 9 V CB 0.795 32.583 31.823 -0.058 0.000 0.957 9 V HN 0.159 nan 8.190 nan 0.000 0.486 10 P HA 0.143 nan 4.420 nan 0.000 0.271 10 P C 0.617 177.904 177.300 -0.022 0.000 1.218 10 P CA -0.248 62.842 63.100 -0.016 0.000 0.780 10 P CB 0.487 32.181 31.700 -0.011 0.000 0.901 11 R N 2.977 123.470 120.500 -0.012 0.000 2.103 11 R HA -0.211 4.117 4.340 -0.020 0.000 0.242 11 R C 1.679 177.971 176.300 -0.014 0.000 1.142 11 R CA 2.068 58.163 56.100 -0.008 0.000 0.960 11 R CB -0.908 29.395 30.300 0.005 0.000 0.858 11 R HN 0.536 nan 8.270 nan 0.000 0.439 12 A N -0.306 122.508 122.820 -0.010 0.000 2.225 12 A HA -0.040 4.267 4.320 -0.020 0.000 0.215 12 A C 1.832 179.404 177.584 -0.020 0.000 1.164 12 A CA 1.378 53.410 52.037 -0.009 0.000 0.710 12 A CB -0.105 18.893 19.000 -0.003 0.000 0.780 12 A HN 0.384 nan 8.150 nan 0.000 0.473 13 S N -0.812 114.867 115.700 -0.036 0.000 2.548 13 S HA 0.135 4.593 4.470 -0.020 0.000 0.215 13 S C 0.447 174.972 174.600 -0.124 0.000 0.976 13 S CA -0.096 58.070 58.200 -0.056 0.000 0.908 13 S CB 0.087 63.259 63.200 -0.047 0.000 0.781 13 S HN 0.238 nan 8.310 nan 0.000 0.519 14 V N 4.833 124.674 119.914 -0.121 0.000 2.427 14 V HA 0.223 4.331 4.120 -0.020 0.000 0.268 14 V C -2.229 173.801 176.094 -0.106 0.000 1.046 14 V CA -1.980 60.208 62.300 -0.188 0.000 0.970 14 V CB 0.147 31.913 31.823 -0.095 0.000 1.001 14 V HN 0.159 nan 8.190 nan 0.000 0.476 15 P HA 0.140 nan 4.420 nan 0.000 0.267 15 P C 0.696 178.038 177.300 0.069 0.000 1.200 15 P CA -0.232 62.859 63.100 -0.016 0.000 0.772 15 P CB 0.836 32.532 31.700 -0.008 0.000 0.855 16 E N 1.714 121.950 120.200 0.060 0.000 2.065 16 E HA -0.174 4.163 4.350 -0.020 0.000 0.201 16 E C 1.856 178.515 176.600 0.098 0.000 1.016 16 E CA 2.163 58.605 56.400 0.070 0.000 0.818 16 E CB -0.922 28.807 29.700 0.049 0.000 0.749 16 E HN 0.675 nan 8.360 nan 0.000 0.453 17 G N -1.126 107.736 108.800 0.104 0.000 3.440 17 G HA2 -0.002 3.946 3.960 -0.020 0.000 0.263 17 G HA3 -0.002 3.946 3.960 -0.020 0.000 0.263 17 G C 0.598 175.580 174.900 0.138 0.000 1.236 17 G CA -0.456 44.702 45.100 0.097 0.000 0.927 17 G HN 0.081 nan 8.290 nan 0.000 0.530 18 F N 0.946 120.906 119.950 0.016 0.000 2.102 18 F HA -0.035 4.481 4.527 -0.018 0.000 0.298 18 F C 2.177 177.999 175.800 0.037 0.000 1.105 18 F CA 1.130 59.142 58.000 0.021 0.000 1.239 18 F CB 0.044 39.056 39.000 0.018 0.000 0.991 18 F HN 0.142 nan 8.300 nan 0.000 0.474 19 L N -0.648 120.566 121.223 -0.014 0.000 2.093 19 L HA -0.158 4.170 4.340 -0.020 0.000 0.208 19 L C 2.777 179.590 176.870 -0.095 0.000 1.085 19 L CA 1.770 56.555 54.840 -0.091 0.000 0.755 19 L CB -1.188 40.888 42.059 0.028 0.000 0.904 19 L HN 0.232 nan 8.230 nan 0.000 0.435 20 S N -0.805 114.868 115.700 -0.044 0.000 2.368 20 S HA -0.222 4.236 4.470 -0.020 0.000 0.224 20 S C 2.054 176.612 174.600 -0.070 0.000 1.029 20 S CA 1.391 59.568 58.200 -0.038 0.000 0.988 20 S CB -0.149 63.048 63.200 -0.005 0.000 0.838 20 S HN 0.510 nan 8.310 nan 0.000 0.462 21 E N 0.292 120.439 120.200 -0.088 0.000 2.077 21 E HA -0.099 4.238 4.350 -0.020 0.000 0.193 21 E C 2.130 178.626 176.600 -0.172 0.000 0.989 21 E CA 1.178 57.519 56.400 -0.100 0.000 0.800 21 E CB -0.208 29.458 29.700 -0.055 0.000 0.746 21 E HN 0.537 nan 8.360 nan 0.000 0.452 22 L N 0.343 121.383 121.223 -0.305 0.000 2.042 22 L HA -0.198 4.130 4.340 -0.020 0.000 0.210 22 L C 2.627 179.388 176.870 -0.181 0.000 1.076 22 L CA 1.493 56.148 54.840 -0.308 0.000 0.749 22 L CB -0.491 41.334 42.059 -0.389 0.000 0.893 22 L HN 0.227 nan 8.230 nan 0.000 0.432 23 T N -0.843 113.636 114.554 -0.126 0.000 2.684 23 T HA -0.269 4.069 4.350 -0.020 0.000 0.267 23 T C 1.861 176.516 174.700 -0.074 0.000 1.036 23 T CA 1.570 63.623 62.100 -0.077 0.000 1.148 23 T CB -0.185 68.652 68.868 -0.052 0.000 0.863 23 T HN 0.396 nan 8.240 nan 0.000 0.436 24 Q N 0.374 120.132 119.800 -0.070 0.000 2.079 24 Q HA -0.070 4.258 4.340 -0.020 0.000 0.200 24 Q C 2.723 178.686 176.000 -0.061 0.000 0.974 24 Q CA 0.992 56.764 55.803 -0.053 0.000 0.840 24 Q CB -0.088 28.626 28.738 -0.040 0.000 0.898 24 Q HN 0.408 nan 8.270 nan 0.000 0.430 25 Q N 0.327 120.076 119.800 -0.085 0.000 2.119 25 Q HA -0.085 4.242 4.340 -0.020 0.000 0.201 25 Q C 2.194 178.132 176.000 -0.104 0.000 0.972 25 Q CA 1.066 56.817 55.803 -0.088 0.000 0.847 25 Q CB -0.084 28.590 28.738 -0.106 0.000 0.903 25 Q HN 0.429 nan 8.270 nan 0.000 0.433 26 L N 0.055 121.193 121.223 -0.143 0.000 2.072 26 L HA -0.118 4.210 4.340 -0.020 0.000 0.205 26 L C 2.488 179.297 176.870 -0.101 0.000 1.079 26 L CA 0.943 55.684 54.840 -0.165 0.000 0.752 26 L CB -0.615 41.328 42.059 -0.194 0.000 0.906 26 L HN 0.105 nan 8.230 nan 0.000 0.436 27 A N -0.301 122.478 122.820 -0.068 0.000 1.883 27 A HA -0.318 3.990 4.320 -0.020 0.000 0.217 27 A C 2.204 179.773 177.584 -0.025 0.000 1.186 27 A CA 2.121 54.135 52.037 -0.038 0.000 0.624 27 A CB -0.594 18.391 19.000 -0.025 0.000 0.822 27 A HN 0.412 nan 8.150 nan 0.000 0.444 28 Q N -0.376 119.409 119.800 -0.025 0.000 2.020 28 Q HA -0.060 4.267 4.340 -0.020 0.000 0.202 28 Q C 2.121 178.127 176.000 0.010 0.000 0.982 28 Q CA 2.351 58.149 55.803 -0.009 0.000 0.838 28 Q CB -0.555 28.176 28.738 -0.013 0.000 0.899 28 Q HN 0.568 nan 8.270 nan 0.000 0.423 29 A N -0.596 122.234 122.820 0.017 0.000 1.902 29 A HA -0.161 4.147 4.320 -0.020 0.000 0.217 29 A C 2.262 179.942 177.584 0.161 0.000 1.181 29 A CA 2.183 54.280 52.037 0.100 0.000 0.623 29 A CB -1.098 17.976 19.000 0.124 0.000 0.818 29 A HN 0.630 nan 8.150 nan 0.000 0.443 30 T N -4.922 109.666 114.554 0.057 0.000 3.057 30 T HA 0.386 4.723 4.350 -0.020 0.000 0.254 30 T C 1.496 176.213 174.700 0.027 0.000 1.094 30 T CA 1.160 63.291 62.100 0.051 0.000 1.088 30 T CB 0.091 68.913 68.868 -0.075 0.000 0.934 30 T HN 1.741 nan 8.240 nan 0.000 0.497 31 G N 1.592 110.399 108.800 0.010 0.000 2.179 31 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.260 31 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.260 31 G C 0.032 174.924 174.900 -0.013 0.000 0.977 31 G CA 0.092 45.193 45.100 0.000 0.000 0.641 31 G HN 0.615 nan 8.290 nan 0.000 0.533 32 K N 0.938 121.325 120.400 -0.022 0.000 2.174 32 K HA 0.421 4.729 4.320 -0.020 0.000 0.275 32 K C -2.488 174.124 176.600 0.020 0.000 1.015 32 K CA -1.764 54.508 56.287 -0.024 0.000 0.933 32 K CB 1.190 33.661 32.500 -0.049 0.000 1.025 32 K HN 0.043 nan 8.250 nan 0.000 0.463 33 P HA 0.008 nan 4.420 nan 0.000 0.268 33 P C 0.255 177.605 177.300 0.083 0.000 1.204 33 P CA 0.111 63.274 63.100 0.106 0.000 0.768 33 P CB 0.648 32.473 31.700 0.208 0.000 0.842 34 A N 3.315 126.147 122.820 0.021 0.000 1.986 34 A HA -0.275 4.033 4.320 -0.020 0.000 0.220 34 A C 2.106 179.657 177.584 -0.055 0.000 1.171 34 A CA 1.566 53.595 52.037 -0.014 0.000 0.640 34 A CB -1.183 17.805 19.000 -0.021 0.000 0.811 34 A HN 0.664 nan 8.150 nan 0.000 0.451 35 Q N -1.653 118.088 119.800 -0.099 0.000 2.234 35 Q HA -0.213 4.115 4.340 -0.020 0.000 0.206 35 Q C 0.750 176.475 176.000 -0.457 0.000 0.980 35 Q CA 1.721 57.366 55.803 -0.263 0.000 0.869 35 Q CB -0.125 28.406 28.738 -0.345 0.000 0.912 35 Q HN 0.820 nan 8.270 nan 0.000 0.436 36 Y N -0.547 119.680 120.300 -0.122 0.000 2.485 36 Y HA 0.309 4.859 4.550 0.001 0.000 0.260 36 Y C 0.178 175.987 175.900 -0.153 0.000 1.173 36 Y CA -0.186 57.790 58.100 -0.206 0.000 1.252 36 Y CB 0.680 38.992 38.460 -0.246 0.000 1.123 36 Y HN -0.034 nan 8.280 nan 0.000 0.524 37 I N 1.031 121.588 120.570 -0.022 0.000 2.315 37 I HA 0.478 4.636 4.170 -0.020 0.000 0.291 37 I C -0.003 176.111 176.117 -0.005 0.000 1.006 37 I CA -0.755 60.542 61.300 -0.006 0.000 1.265 37 I CB 1.042 39.035 38.000 -0.011 0.000 1.387 37 I HN -0.026 nan 8.210 nan 0.000 0.475 38 A N 6.745 129.579 122.820 0.023 0.000 2.330 38 A HA 0.809 5.117 4.320 -0.020 0.000 0.327 38 A C -0.740 176.892 177.584 0.080 0.000 1.155 38 A CA -0.481 51.578 52.037 0.035 0.000 0.803 38 A CB 1.349 20.367 19.000 0.030 0.000 1.208 38 A HN 0.457 nan 8.150 nan 0.000 0.477 39 V N 2.918 122.880 119.914 0.080 0.000 2.588 39 V HA 0.430 4.538 4.120 -0.020 0.000 0.304 39 V C -0.516 175.665 176.094 0.145 0.000 1.042 39 V CA -0.418 61.955 62.300 0.123 0.000 0.877 39 V CB 1.723 33.600 31.823 0.090 0.000 0.996 39 V HN 1.000 nan 8.190 nan 0.000 0.425 40 H N 3.352 122.423 119.070 0.002 0.000 2.744 40 H HA 0.739 5.282 4.556 -0.021 0.000 0.339 40 H C -1.878 173.439 175.328 -0.019 0.000 1.004 40 H CA -0.586 55.455 56.048 -0.011 0.000 1.257 40 H CB 2.054 31.798 29.762 -0.030 0.000 1.552 40 H HN 0.469 nan 8.280 nan 0.000 0.522 41 V N 6.249 126.246 119.914 0.138 0.000 2.448 41 V HA 0.240 4.348 4.120 -0.020 0.000 0.295 41 V C -0.423 175.660 176.094 -0.018 0.000 1.025 41 V CA -0.735 61.585 62.300 0.033 0.000 0.859 41 V CB 1.685 33.613 31.823 0.176 0.000 0.988 41 V HN 0.545 nan 8.190 nan 0.000 0.431 42 V N 7.436 127.279 119.914 -0.119 0.000 2.305 42 V HA 0.395 4.502 4.120 -0.020 0.000 0.275 42 V C -2.167 173.902 176.094 -0.041 0.000 1.020 42 V CA -1.314 60.934 62.300 -0.086 0.000 0.811 42 V CB 1.429 33.147 31.823 -0.175 0.000 1.031 42 V HN 0.716 nan 8.190 nan 0.000 0.439 43 P HA 0.395 nan 4.420 nan 0.000 0.297 43 P C -0.305 176.991 177.300 -0.007 0.000 1.307 43 P CA -0.143 62.950 63.100 -0.011 0.000 0.773 43 P CB 0.729 32.424 31.700 -0.008 0.000 1.265 44 D N -2.750 117.646 120.400 -0.007 0.000 2.837 44 D HA -0.123 4.505 4.640 -0.020 0.000 0.230 44 D C -0.135 176.166 176.300 0.000 0.000 1.152 44 D CA 1.073 55.072 54.000 -0.002 0.000 0.736 44 D CB -0.949 39.853 40.800 0.002 0.000 1.084 44 D HN 0.367 nan 8.370 nan 0.000 0.429 45 Q N -0.030 119.769 119.800 -0.001 0.000 2.259 45 Q HA 0.422 4.750 4.340 -0.020 0.000 0.246 45 Q C 0.379 176.383 176.000 0.008 0.000 0.920 45 Q CA -0.746 55.058 55.803 0.002 0.000 0.895 45 Q CB 1.461 30.198 28.738 -0.002 0.000 1.220 45 Q HN 0.258 nan 8.270 nan 0.000 0.439 46 L N 4.591 125.820 121.223 0.010 0.000 2.334 46 L HA 0.310 4.638 4.340 -0.020 0.000 0.286 46 L C -0.707 176.174 176.870 0.019 0.000 1.108 46 L CA 0.537 55.385 54.840 0.013 0.000 0.875 46 L CB -0.415 41.650 42.059 0.011 0.000 1.246 46 L HN 0.577 nan 8.230 nan 0.000 0.439 47 M N 2.685 122.302 119.600 0.027 0.000 2.520 47 M HA 0.719 5.186 4.480 -0.020 0.000 0.283 47 M C -0.749 175.584 176.300 0.055 0.000 1.237 47 M CA -0.686 54.639 55.300 0.041 0.000 0.885 47 M CB 2.128 34.760 32.600 0.053 0.000 1.727 47 M HN 0.357 nan 8.290 nan 0.000 0.468 48 T N -1.211 113.381 114.554 0.063 0.000 2.907 48 T HA 0.809 5.147 4.350 -0.020 0.000 0.292 48 T C -1.485 173.289 174.700 0.123 0.000 1.043 48 T CA -0.559 61.590 62.100 0.082 0.000 1.003 48 T CB 2.281 71.177 68.868 0.047 0.000 1.084 48 T HN 0.607 nan 8.240 nan 0.000 0.483 49 F N 1.394 121.334 119.950 -0.017 0.000 2.562 49 F HA 0.527 5.041 4.527 -0.021 0.000 0.319 49 F C 0.721 176.506 175.800 -0.025 0.000 1.154 49 F CA -0.455 57.525 58.000 -0.033 0.000 0.931 49 F CB 1.718 40.668 39.000 -0.082 0.000 1.198 49 F HN 0.912 nan 8.300 nan 0.000 0.444 50 S N 2.956 118.718 115.700 0.102 0.000 3.380 50 S HA -0.171 4.287 4.470 -0.020 0.000 0.300 50 S C 1.095 175.734 174.600 0.067 0.000 1.255 50 S CA 1.305 59.568 58.200 0.105 0.000 0.963 50 S CB -1.787 61.523 63.200 0.184 0.000 1.106 50 S HN 2.135 nan 8.310 nan 0.000 0.629 51 G N -0.216 108.613 108.800 0.048 0.000 2.176 51 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.253 51 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.253 51 G C 0.140 175.066 174.900 0.043 0.000 0.979 51 G CA 0.837 45.958 45.100 0.035 0.000 0.641 51 G HN 1.796 nan 8.290 nan 0.000 0.530 52 T N -1.696 112.897 114.554 0.064 0.000 2.932 52 T HA 0.571 4.909 4.350 -0.020 0.000 0.289 52 T C 0.796 175.529 174.700 0.056 0.000 1.039 52 T CA 0.158 62.289 62.100 0.051 0.000 1.024 52 T CB 1.593 70.487 68.868 0.043 0.000 1.090 52 T HN 0.426 nan 8.240 nan 0.000 0.496 53 N N 0.421 119.142 118.700 0.035 0.000 2.314 53 N HA 0.079 4.807 4.740 -0.020 0.000 0.200 53 N C -0.349 175.172 175.510 0.017 0.000 1.135 53 N CA -0.375 52.693 53.050 0.029 0.000 0.835 53 N CB -0.248 38.250 38.487 0.019 0.000 0.989 53 N HN 0.606 nan 8.380 nan 0.000 0.478 54 D N 1.583 121.990 120.400 0.012 0.000 2.378 54 D HA 0.081 4.709 4.640 -0.020 0.000 0.238 54 D C -2.232 174.054 176.300 -0.023 0.000 1.180 54 D CA -0.741 53.252 54.000 -0.010 0.000 0.895 54 D CB 0.469 41.255 40.800 -0.023 0.000 1.192 54 D HN 0.118 nan 8.370 nan 0.000 0.438 55 P HA -0.042 nan 4.420 nan 0.000 0.262 55 P C -0.444 176.798 177.300 -0.095 0.000 1.182 55 P CA 0.125 63.196 63.100 -0.048 0.000 0.761 55 P CB 0.301 31.977 31.700 -0.040 0.000 0.795 56 C N 1.318 120.570 119.300 -0.080 0.000 3.323 56 C HA 0.962 5.410 4.460 -0.020 0.000 0.324 56 C C -1.027 173.929 174.990 -0.056 0.000 1.428 56 C CA -1.086 57.845 59.018 -0.146 0.000 1.368 56 C CB 1.238 28.932 27.740 -0.077 0.000 1.731 56 C HN 0.652 nan 8.230 nan 0.000 0.455 57 A N 0.673 123.468 122.820 -0.042 0.000 2.520 57 A HA 0.830 5.138 4.320 -0.020 0.000 0.298 57 A C -1.607 176.034 177.584 0.096 0.000 1.051 57 A CA -0.434 51.617 52.037 0.023 0.000 0.690 57 A CB 1.029 20.035 19.000 0.011 0.000 1.281 57 A HN 1.071 nan 8.150 nan 0.000 0.402 58 L N 1.631 122.908 121.223 0.091 0.000 2.343 58 L HA 0.554 4.882 4.340 -0.020 0.000 0.278 58 L C -0.748 176.138 176.870 0.026 0.000 0.996 58 L CA -0.503 54.414 54.840 0.128 0.000 0.831 58 L CB 1.568 43.703 42.059 0.126 0.000 1.232 58 L HN 0.820 nan 8.230 nan 0.000 0.413 59 C N 0.778 120.089 119.300 0.017 0.000 2.771 59 C HA 0.846 5.294 4.460 -0.020 0.000 0.333 59 C C 0.140 175.066 174.990 -0.106 0.000 1.267 59 C CA -0.749 58.194 59.018 -0.125 0.000 1.721 59 C CB 1.991 29.664 27.740 -0.111 0.000 2.222 59 C HN 0.773 nan 8.230 nan 0.000 0.485 60 S N 0.505 116.096 115.700 -0.182 0.000 2.548 60 S HA 0.722 5.180 4.470 -0.020 0.000 0.276 60 S C -1.518 173.117 174.600 0.059 0.000 1.129 60 S CA -0.351 57.836 58.200 -0.022 0.000 0.931 60 S CB 1.583 64.887 63.200 0.173 0.000 1.068 60 S HN 0.630 nan 8.310 nan 0.000 0.480 61 L N 3.669 124.940 121.223 0.081 0.000 2.376 61 L HA 0.650 4.978 4.340 -0.020 0.000 0.275 61 L C -1.581 175.365 176.870 0.127 0.000 0.987 61 L CA -0.112 54.883 54.840 0.259 0.000 0.828 61 L CB 1.026 43.237 42.059 0.254 0.000 1.249 61 L HN 0.737 nan 8.230 nan 0.000 0.409 62 H N 2.467 121.666 119.070 0.215 0.000 2.495 62 H HA 0.841 5.383 4.556 -0.023 0.000 0.348 62 H C -0.777 174.610 175.328 0.098 0.000 1.113 62 H CA -0.308 55.856 56.048 0.193 0.000 1.195 62 H CB 1.985 31.815 29.762 0.114 0.000 1.521 62 H HN 0.626 nan 8.280 nan 0.000 0.509 63 S N 2.079 117.879 115.700 0.167 0.000 2.550 63 S HA 0.476 4.934 4.470 -0.020 0.000 0.270 63 S C -1.267 173.344 174.600 0.019 0.000 1.145 63 S CA -0.765 57.465 58.200 0.049 0.000 0.852 63 S CB 0.819 64.027 63.200 0.012 0.000 1.119 63 S HN 0.541 nan 8.310 nan 0.000 0.465 64 I N 3.914 124.441 120.570 -0.071 0.000 2.287 64 I HA 0.555 4.713 4.170 -0.020 0.000 0.290 64 I C 0.892 176.966 176.117 -0.071 0.000 1.069 64 I CA 0.530 61.779 61.300 -0.084 0.000 1.237 64 I CB 0.299 38.179 38.000 -0.201 0.000 1.418 64 I HN 1.038 nan 8.210 nan 0.000 0.481 65 G N 5.375 114.163 108.800 -0.021 0.000 2.757 65 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.638 65 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.638 65 G C 0.201 175.107 174.900 0.010 0.000 1.344 65 G CA -0.689 44.403 45.100 -0.014 0.000 0.855 65 G HN 0.573 nan 8.290 nan 0.000 0.537 66 K N -2.164 118.249 120.400 0.023 0.000 3.209 66 K HA -0.181 4.127 4.320 -0.020 0.000 0.289 66 K C 0.478 177.167 176.600 0.147 0.000 1.191 66 K CA 1.726 58.060 56.287 0.078 0.000 0.851 66 K CB -1.668 30.888 32.500 0.094 0.000 1.242 66 K HN 0.908 nan 8.250 nan 0.000 0.480 67 I N 0.434 121.051 120.570 0.079 0.000 2.406 67 I HA 0.640 4.798 4.170 -0.020 0.000 0.290 67 I C 0.923 177.033 176.117 -0.012 0.000 0.999 67 I CA -0.200 61.144 61.300 0.074 0.000 1.124 67 I CB 1.743 39.786 38.000 0.072 0.000 1.289 67 I HN 0.234 nan 8.210 nan 0.000 0.441 68 G N 2.872 111.622 108.800 -0.084 0.000 2.506 68 G HA2 0.435 4.383 3.960 -0.020 0.000 0.292 68 G HA3 0.435 4.383 3.960 -0.020 0.000 0.292 68 G C 0.465 175.272 174.900 -0.155 0.000 1.425 68 G CA -0.073 44.966 45.100 -0.101 0.000 0.788 68 G HN 0.674 nan 8.290 nan 0.000 0.490 69 G N 0.131 108.860 108.800 -0.119 0.000 2.529 69 G HA2 0.070 4.018 3.960 -0.020 0.000 0.219 69 G HA3 0.070 4.018 3.960 -0.020 0.000 0.219 69 G C 1.972 176.775 174.900 -0.161 0.000 1.177 69 G CA 2.463 47.490 45.100 -0.121 0.000 0.773 69 G HN 1.510 nan 8.290 nan 0.000 0.573 70 A N 0.093 122.817 122.820 -0.161 0.000 1.897 70 A HA 0.026 4.334 4.320 -0.020 0.000 0.215 70 A C 2.405 179.815 177.584 -0.290 0.000 1.181 70 A CA 2.014 53.941 52.037 -0.182 0.000 0.620 70 A CB -0.385 18.530 19.000 -0.143 0.000 0.821 70 A HN 0.379 nan 8.150 nan 0.000 0.443 71 Q N 0.596 120.176 119.800 -0.367 0.000 2.096 71 Q HA -0.155 4.173 4.340 -0.020 0.000 0.204 71 Q C 1.776 177.163 176.000 -1.022 0.000 0.982 71 Q CA 1.815 57.211 55.803 -0.680 0.000 0.850 71 Q CB -0.341 28.058 28.738 -0.565 0.000 0.901 71 Q HN 0.641 nan 8.270 nan 0.000 0.422 72 N N 0.189 118.494 118.700 -0.659 0.000 2.188 72 N HA -0.092 4.636 4.740 -0.020 0.000 0.184 72 N C 1.474 176.744 175.510 -0.400 0.000 1.018 72 N CA 1.007 53.637 53.050 -0.700 0.000 0.858 72 N CB -0.101 37.957 38.487 -0.715 0.000 0.989 72 N HN 0.198 nan 8.380 nan 0.000 0.426 73 R N 0.342 120.676 120.500 -0.277 0.000 2.092 73 R HA -0.005 4.323 4.340 -0.020 0.000 0.231 73 R C 1.781 178.003 176.300 -0.130 0.000 1.119 73 R CA 1.002 57.022 56.100 -0.134 0.000 0.970 73 R CB -0.191 30.043 30.300 -0.111 0.000 0.864 73 R HN 0.201 nan 8.270 nan 0.000 0.440 74 N N -0.143 118.408 118.700 -0.248 0.000 2.106 74 N HA -0.172 4.556 4.740 -0.020 0.000 0.188 74 N C 1.364 176.821 175.510 -0.089 0.000 1.029 74 N CA 1.460 54.386 53.050 -0.206 0.000 0.848 74 N CB -0.181 38.118 38.487 -0.312 0.000 1.007 74 N HN 0.132 nan 8.380 nan 0.000 0.423 75 Y N 0.812 121.068 120.300 -0.073 0.000 2.165 75 Y HA -0.065 4.467 4.550 -0.030 0.000 0.286 75 Y C 2.737 178.679 175.900 0.069 0.000 1.155 75 Y CA 0.988 59.078 58.100 -0.017 0.000 1.164 75 Y CB -0.965 37.495 38.460 0.000 0.000 0.978 75 Y HN 0.052 nan 8.280 nan 0.000 0.513 76 S N -0.298 115.564 115.700 0.270 0.000 2.368 76 S HA -0.201 4.257 4.470 -0.020 0.000 0.225 76 S C 2.068 176.750 174.600 0.137 0.000 1.030 76 S CA 1.428 59.779 58.200 0.251 0.000 0.999 76 S CB -0.214 63.130 63.200 0.240 0.000 0.844 76 S HN 0.438 nan 8.310 nan 0.000 0.459 77 K N 0.966 121.415 120.400 0.082 0.000 2.002 77 K HA -0.106 4.202 4.320 -0.020 0.000 0.209 77 K C 2.239 178.871 176.600 0.053 0.000 1.048 77 K CA 1.315 57.632 56.287 0.051 0.000 0.930 77 K CB -0.348 32.164 32.500 0.020 0.000 0.714 77 K HN 0.266 nan 8.250 nan 0.000 0.438 78 L N 1.092 122.349 121.223 0.056 0.000 1.989 78 L HA -0.189 4.138 4.340 -0.020 0.000 0.211 78 L C 2.029 178.920 176.870 0.036 0.000 1.071 78 L CA 1.539 56.404 54.840 0.042 0.000 0.749 78 L CB -0.595 41.492 42.059 0.046 0.000 0.890 78 L HN 0.176 nan 8.230 nan 0.000 0.431 79 L N -0.430 120.821 121.223 0.047 0.000 2.046 79 L HA -0.205 4.122 4.340 -0.020 0.000 0.208 79 L C 2.646 179.566 176.870 0.082 0.000 1.077 79 L CA 1.551 56.408 54.840 0.028 0.000 0.747 79 L CB -1.547 40.519 42.059 0.012 0.000 0.896 79 L HN 0.466 nan 8.230 nan 0.000 0.432 80 C N -0.781 118.572 119.300 0.088 0.000 2.432 80 C HA -0.022 4.426 4.460 -0.020 0.000 0.280 80 C C 2.781 177.803 174.990 0.053 0.000 1.353 80 C CA 0.473 59.534 59.018 0.072 0.000 1.766 80 C CB -1.510 26.268 27.740 0.063 0.000 1.924 80 C HN 0.682 nan 8.230 nan 0.000 0.509 81 G N 0.414 109.244 108.800 0.049 0.000 2.404 81 G HA2 -0.124 3.824 3.960 -0.020 0.000 0.215 81 G HA3 -0.124 3.824 3.960 -0.020 0.000 0.215 81 G C 1.378 176.308 174.900 0.049 0.000 1.174 81 G CA 0.644 45.768 45.100 0.040 0.000 0.780 81 G HN 0.353 nan 8.290 nan 0.000 0.537 82 L N 0.454 121.716 121.223 0.066 0.000 2.046 82 L HA 0.074 4.402 4.340 -0.020 0.000 0.208 82 L C 2.873 179.822 176.870 0.132 0.000 1.077 82 L CA 1.029 55.934 54.840 0.107 0.000 0.747 82 L CB -0.751 41.382 42.059 0.124 0.000 0.896 82 L HN 0.167 nan 8.230 nan 0.000 0.432 83 L N -1.823 119.476 121.223 0.126 0.000 2.141 83 L HA -0.184 4.144 4.340 -0.020 0.000 0.209 83 L C 2.667 179.524 176.870 -0.022 0.000 1.094 83 L CA 1.242 56.130 54.840 0.079 0.000 0.763 83 L CB -0.550 41.569 42.059 0.100 0.000 0.908 83 L HN 0.296 nan 8.230 nan 0.000 0.437 84 S N -0.254 115.446 115.700 -0.001 0.000 2.357 84 S HA -0.167 4.290 4.470 -0.020 0.000 0.221 84 S C 1.603 176.194 174.600 -0.016 0.000 1.031 84 S CA 1.420 59.617 58.200 -0.004 0.000 0.982 84 S CB -0.090 63.120 63.200 0.017 0.000 0.853 84 S HN 0.379 nan 8.310 nan 0.000 0.458 85 D N 0.912 121.306 120.400 -0.009 0.000 2.097 85 D HA -0.005 4.623 4.640 -0.020 0.000 0.197 85 D C 2.305 178.519 176.300 -0.143 0.000 0.984 85 D CA 0.924 54.920 54.000 -0.007 0.000 0.826 85 D CB -0.169 40.647 40.800 0.027 0.000 0.973 85 D HN 0.286 nan 8.370 nan 0.000 0.460 86 R N -0.040 120.353 120.500 -0.179 0.000 2.090 86 R HA 0.184 4.512 4.340 -0.020 0.000 0.219 86 R C 2.118 178.056 176.300 -0.602 0.000 1.100 86 R CA 0.372 56.289 56.100 -0.306 0.000 0.991 86 R CB -0.356 29.862 30.300 -0.138 0.000 0.893 86 R HN 0.270 nan 8.270 nan 0.000 0.443 87 L N 0.171 121.069 121.223 -0.542 0.000 2.693 87 L HA 0.223 4.551 4.340 -0.020 0.000 0.235 87 L C -0.323 176.318 176.870 -0.381 0.000 1.127 87 L CA -0.160 54.385 54.840 -0.493 0.000 0.914 87 L CB -0.106 41.745 42.059 -0.346 0.000 1.193 87 L HN 0.253 nan 8.230 nan 0.000 0.502 88 H N -0.237 118.788 119.070 -0.076 0.000 2.791 88 H HA -0.106 4.438 4.556 -0.020 0.000 0.302 88 H C 0.057 175.347 175.328 -0.064 0.000 1.198 88 H CA 0.593 56.605 56.048 -0.059 0.000 1.145 88 H CB -2.066 27.663 29.762 -0.056 0.000 1.385 88 H HN 0.315 nan 8.280 nan 0.000 0.409 89 I N 0.685 121.244 120.570 -0.018 0.000 2.331 89 I HA 0.116 4.274 4.170 -0.020 0.000 0.292 89 I C 1.015 177.097 176.117 -0.058 0.000 0.998 89 I CA -0.297 60.973 61.300 -0.050 0.000 1.267 89 I CB 1.606 39.562 38.000 -0.074 0.000 1.386 89 I HN 0.123 nan 8.210 nan 0.000 0.476 90 S N 7.280 122.929 115.700 -0.085 0.000 2.537 90 S HA 0.135 4.593 4.470 -0.020 0.000 0.286 90 S C -1.448 173.074 174.600 -0.129 0.000 1.299 90 S CA -0.999 57.146 58.200 -0.092 0.000 1.067 90 S CB 0.800 63.936 63.200 -0.107 0.000 0.864 90 S HN 0.377 nan 8.310 nan 0.000 0.494 91 P HA -0.103 nan 4.420 nan 0.000 0.219 91 P C 0.626 177.857 177.300 -0.116 0.000 1.146 91 P CA 0.965 64.022 63.100 -0.071 0.000 0.808 91 P CB -0.043 31.644 31.700 -0.021 0.000 0.779 92 D N -1.496 118.819 120.400 -0.142 0.000 2.349 92 D HA -0.075 4.552 4.640 -0.020 0.000 0.224 92 D C 1.058 177.108 176.300 -0.417 0.000 1.029 92 D CA 0.383 54.285 54.000 -0.164 0.000 0.879 92 D CB -0.520 40.227 40.800 -0.088 0.000 0.906 92 D HN 0.158 nan 8.370 nan 0.000 0.528 93 R N 0.015 120.154 120.500 -0.602 0.000 2.652 93 R HA 0.325 4.653 4.340 -0.020 0.000 0.372 93 R C -0.870 174.792 176.300 -1.064 0.000 1.104 93 R CA -0.215 55.128 56.100 -1.261 0.000 1.072 93 R CB 1.445 31.281 30.300 -0.774 0.000 1.367 93 R HN -0.008 nan 8.270 nan 0.000 0.577 94 V N 1.262 120.813 119.914 -0.605 0.000 2.531 94 V HA 0.375 4.483 4.120 -0.020 0.000 0.301 94 V C -1.125 174.955 176.094 -0.023 0.000 1.034 94 V CA -0.876 61.300 62.300 -0.206 0.000 0.865 94 V CB 1.924 33.707 31.823 -0.066 0.000 0.995 94 V HN 0.068 nan 8.190 nan 0.000 0.424 95 Y N 4.396 124.823 120.300 0.210 0.000 2.393 95 Y HA 0.696 5.233 4.550 -0.021 0.000 0.341 95 Y C 0.018 175.948 175.900 0.049 0.000 0.988 95 Y CA -1.617 56.577 58.100 0.157 0.000 1.078 95 Y CB 1.982 40.537 38.460 0.159 0.000 1.203 95 Y HN 0.441 nan 8.280 nan 0.000 0.453 96 I N 4.070 124.737 120.570 0.161 0.000 2.439 96 I HA 0.299 4.457 4.170 -0.020 0.000 0.285 96 I C -0.799 175.100 176.117 -0.363 0.000 1.021 96 I CA -0.803 60.432 61.300 -0.108 0.000 1.091 96 I CB 1.303 39.197 38.000 -0.177 0.000 1.242 96 I HN 0.482 nan 8.210 nan 0.000 0.439 97 N N 5.416 123.910 118.700 -0.343 0.000 2.455 97 N HA 0.373 5.101 4.740 -0.020 0.000 0.280 97 N C -1.226 173.850 175.510 -0.723 0.000 1.055 97 N CA -0.210 52.570 53.050 -0.450 0.000 0.961 97 N CB 1.062 39.395 38.487 -0.258 0.000 1.121 97 N HN 0.307 nan 8.380 nan 0.000 0.476 98 Y N 1.528 121.535 120.300 -0.488 0.000 2.360 98 Y HA 0.396 4.934 4.550 -0.019 0.000 0.337 98 Y C -0.578 174.916 175.900 -0.677 0.000 1.039 98 Y CA -0.553 57.309 58.100 -0.396 0.000 1.109 98 Y CB 1.012 39.391 38.460 -0.137 0.000 1.201 98 Y HN 0.376 nan 8.280 nan 0.000 0.458 99 Y N 1.165 121.448 120.300 -0.027 0.000 2.346 99 Y HA 0.255 4.791 4.550 -0.024 0.000 0.332 99 Y C -0.657 175.258 175.900 0.025 0.000 0.985 99 Y CA -1.451 56.617 58.100 -0.053 0.000 1.112 99 Y CB 1.546 39.880 38.460 -0.210 0.000 1.170 99 Y HN 0.490 nan 8.280 nan 0.000 0.447 100 D N 4.060 124.561 120.400 0.168 0.000 2.347 100 D HA 0.266 4.894 4.640 -0.020 0.000 0.235 100 D C -0.673 175.706 176.300 0.132 0.000 1.149 100 D CA -0.193 53.879 54.000 0.119 0.000 0.850 100 D CB 0.691 41.535 40.800 0.074 0.000 1.061 100 D HN 0.323 nan 8.370 nan 0.000 0.487 101 M N 2.815 122.488 119.600 0.122 0.000 2.264 101 M HA 0.221 4.689 4.480 -0.020 0.000 0.352 101 M C 0.418 176.758 176.300 0.067 0.000 1.173 101 M CA -0.656 54.711 55.300 0.111 0.000 1.075 101 M CB 1.044 33.716 32.600 0.121 0.000 1.621 101 M HN 0.334 nan 8.290 nan 0.000 0.457 102 N N 1.338 120.080 118.700 0.070 0.000 2.513 102 N HA 0.176 4.904 4.740 -0.020 0.000 0.268 102 N C 0.671 176.224 175.510 0.072 0.000 1.180 102 N CA 0.225 53.310 53.050 0.058 0.000 0.948 102 N CB 1.407 39.929 38.487 0.058 0.000 1.083 102 N HN 0.755 nan 8.380 nan 0.000 0.455 103 A N 4.093 126.954 122.820 0.068 0.000 1.986 103 A HA -0.170 4.138 4.320 -0.020 0.000 0.220 103 A C 2.028 179.717 177.584 0.175 0.000 1.171 103 A CA 2.081 54.191 52.037 0.122 0.000 0.640 103 A CB -0.709 18.360 19.000 0.115 0.000 0.811 103 A HN 0.801 nan 8.150 nan 0.000 0.451 104 A N -0.461 122.430 122.820 0.118 0.000 2.121 104 A HA -0.073 4.234 4.320 -0.020 0.000 0.218 104 A C 1.431 179.074 177.584 0.099 0.000 1.154 104 A CA 1.285 53.384 52.037 0.102 0.000 0.679 104 A CB -0.317 18.725 19.000 0.070 0.000 0.795 104 A HN 0.511 nan 8.150 nan 0.000 0.458 105 N N -0.266 118.495 118.700 0.102 0.000 2.251 105 N HA 0.194 4.922 4.740 -0.020 0.000 0.217 105 N C -0.870 174.706 175.510 0.110 0.000 1.124 105 N CA 0.306 53.409 53.050 0.089 0.000 0.843 105 N CB 1.095 39.624 38.487 0.070 0.000 1.024 105 N HN 0.143 nan 8.380 nan 0.000 0.501 106 V N 0.285 120.303 119.914 0.174 0.000 2.409 106 V HA 0.540 4.647 4.120 -0.020 0.000 0.290 106 V C 0.502 176.770 176.094 0.290 0.000 1.017 106 V CA -1.117 61.327 62.300 0.241 0.000 0.841 106 V CB 1.466 33.479 31.823 0.318 0.000 1.003 106 V HN 0.112 nan 8.190 nan 0.000 0.426 107 G N 3.171 112.085 108.800 0.191 0.000 2.395 107 G HA2 0.547 4.495 3.960 -0.020 0.000 0.283 107 G HA3 0.547 4.495 3.960 -0.020 0.000 0.283 107 G C -1.528 173.503 174.900 0.218 0.000 1.178 107 G CA -0.305 44.875 45.100 0.134 0.000 0.837 107 G HN 0.770 nan 8.290 nan 0.000 0.518 108 W N 2.410 123.629 121.300 -0.135 0.000 3.571 108 W HA 0.422 5.071 4.660 -0.018 0.000 0.294 108 W C -0.213 176.198 176.519 -0.180 0.000 1.257 108 W CA -1.066 56.193 57.345 -0.143 0.000 1.206 108 W CB 0.835 30.172 29.460 -0.205 0.000 1.325 108 W HN 0.690 nan 8.180 nan 0.000 0.546 109 N N 3.202 121.420 118.700 -0.803 0.000 2.727 109 N HA -0.154 4.574 4.740 -0.020 0.000 0.249 109 N C 0.856 176.102 175.510 -0.440 0.000 1.048 109 N CA 3.077 55.618 53.050 -0.849 0.000 0.714 109 N CB -1.138 36.447 38.487 -1.504 0.000 0.959 109 N HN 1.857 nan 8.380 nan 0.000 0.544 110 G N -2.536 106.107 108.800 -0.261 0.000 2.155 110 G HA2 -0.255 3.693 3.960 -0.020 0.000 0.257 110 G HA3 -0.255 3.693 3.960 -0.020 0.000 0.257 110 G C 0.223 175.039 174.900 -0.141 0.000 0.983 110 G CA 1.311 46.310 45.100 -0.168 0.000 0.676 110 G HN 1.163 nan 8.290 nan 0.000 0.528 111 S N -2.011 113.594 115.700 -0.158 0.000 2.973 111 S HA 0.871 5.328 4.470 -0.020 0.000 0.317 111 S C 0.018 174.563 174.600 -0.092 0.000 1.196 111 S CA 1.084 59.216 58.200 -0.114 0.000 0.894 111 S CB 1.240 64.361 63.200 -0.132 0.000 1.292 111 S HN 1.478 nan 8.310 nan 0.000 0.614 112 T N -0.897 113.618 114.554 -0.066 0.000 2.907 112 T HA 0.633 4.971 4.350 -0.020 0.000 0.290 112 T C 0.024 174.700 174.700 -0.040 0.000 1.066 112 T CA -0.466 61.625 62.100 -0.015 0.000 1.012 112 T CB 0.623 69.531 68.868 0.067 0.000 1.184 112 T HN 0.328 nan 8.240 nan 0.000 0.522 113 F N 1.039 121.065 119.950 0.127 0.000 2.699 113 F HA 0.400 4.922 4.527 -0.009 0.000 0.298 113 F C 1.816 177.656 175.800 0.067 0.000 1.154 113 F CA 0.364 58.432 58.000 0.113 0.000 1.457 113 F CB -0.542 38.507 39.000 0.082 0.000 1.106 113 F HN 0.819 nan 8.300 nan 0.000 0.585 114 A N 0.000 122.934 122.820 0.190 0.000 2.254 114 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 114 A CA 0.000 52.110 52.037 0.122 0.000 0.836 114 A CB 0.000 19.056 19.000 0.094 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486