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 3b9s_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN 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 0.000 177.349 177.300 0.081 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 2 M N 2.550 122.245 119.600 0.158 0.000 2.167 2 M HA 0.585 5.057 4.480 -0.014 0.000 0.333 2 M C -1.902 174.579 176.300 0.301 0.000 1.030 2 M CA -0.723 54.690 55.300 0.188 0.000 0.963 2 M CB 1.228 33.912 32.600 0.139 0.000 1.589 2 M HN 0.409 nan 8.290 nan 0.000 0.431 3 F N 6.857 126.856 119.950 0.081 0.000 2.477 3 F HA 0.681 5.206 4.527 -0.004 0.000 0.335 3 F C -1.784 174.066 175.800 0.083 0.000 1.130 3 F CA -0.912 57.130 58.000 0.070 0.000 0.948 3 F CB 1.067 40.070 39.000 0.005 0.000 1.154 3 F HN 0.499 nan 8.300 nan 0.000 0.439 4 I N 7.041 127.281 120.570 -0.550 0.000 2.498 4 I HA 0.484 4.646 4.170 -0.014 0.000 0.290 4 I C -1.260 174.417 176.117 -0.734 0.000 1.032 4 I CA -1.178 59.840 61.300 -0.471 0.000 1.073 4 I CB 2.037 39.940 38.000 -0.163 0.000 1.251 4 I HN 0.418 nan 8.210 nan 0.000 0.426 5 V N 6.302 125.856 119.914 -0.600 0.000 2.483 5 V HA 0.515 4.627 4.120 -0.014 0.000 0.297 5 V C -1.005 174.955 176.094 -0.224 0.000 1.027 5 V CA -0.251 61.819 62.300 -0.383 0.000 0.855 5 V CB 1.825 33.505 31.823 -0.238 0.000 0.995 5 V HN 0.775 nan 8.190 nan 0.000 0.424 6 N N 3.643 122.255 118.700 -0.146 0.000 2.408 6 N HA 0.724 5.456 4.740 -0.014 0.000 0.280 6 N C -0.805 174.683 175.510 -0.037 0.000 1.002 6 N CA -0.202 52.791 53.050 -0.094 0.000 0.907 6 N CB 2.003 40.448 38.487 -0.071 0.000 1.161 6 N HN 0.774 nan 8.380 nan 0.000 0.488 7 T N 0.190 114.727 114.554 -0.029 0.000 2.923 7 T HA 0.240 4.582 4.350 -0.014 0.000 0.311 7 T C 0.069 174.761 174.700 -0.013 0.000 1.183 7 T CA -0.797 61.295 62.100 -0.014 0.000 1.020 7 T CB 0.625 69.483 68.868 -0.017 0.000 1.165 7 T HN 0.618 nan 8.240 nan 0.000 0.482 8 N N 2.383 121.077 118.700 -0.010 0.000 2.461 8 N HA 0.025 4.757 4.740 -0.014 0.000 0.188 8 N C 0.511 176.009 175.510 -0.019 0.000 1.134 8 N CA 0.074 53.119 53.050 -0.009 0.000 0.878 8 N CB -0.421 38.065 38.487 -0.002 0.000 0.972 8 N HN 0.324 nan 8.380 nan 0.000 0.456 9 V N 2.690 122.586 119.914 -0.030 0.000 2.673 9 V HA 0.087 4.199 4.120 -0.014 0.000 0.303 9 V C -1.896 174.178 176.094 -0.034 0.000 1.046 9 V CA -0.915 61.360 62.300 -0.041 0.000 1.126 9 V CB 0.421 32.206 31.823 -0.063 0.000 0.934 9 V HN 0.183 nan 8.190 nan 0.000 0.487 10 P HA 0.147 nan 4.420 nan 0.000 0.272 10 P C 0.624 177.909 177.300 -0.025 0.000 1.223 10 P CA -0.329 62.757 63.100 -0.023 0.000 0.784 10 P CB 0.573 32.261 31.700 -0.021 0.000 0.923 11 R N 2.375 122.867 120.500 -0.013 0.000 2.096 11 R HA -0.163 4.168 4.340 -0.014 0.000 0.235 11 R C 1.815 178.107 176.300 -0.012 0.000 1.127 11 R CA 1.805 57.901 56.100 -0.006 0.000 0.968 11 R CB -0.858 29.446 30.300 0.007 0.000 0.861 11 R HN 0.537 nan 8.270 nan 0.000 0.440 12 A N -0.091 122.721 122.820 -0.014 0.000 2.076 12 A HA -0.097 4.215 4.320 -0.014 0.000 0.220 12 A C 1.950 179.516 177.584 -0.030 0.000 1.160 12 A CA 1.725 53.753 52.037 -0.016 0.000 0.653 12 A CB -0.195 18.798 19.000 -0.012 0.000 0.801 12 A HN 0.382 nan 8.150 nan 0.000 0.455 13 S N -0.863 114.809 115.700 -0.046 0.000 2.558 13 S HA 0.140 4.601 4.470 -0.014 0.000 0.217 13 S C 0.438 174.968 174.600 -0.118 0.000 0.975 13 S CA -0.034 58.123 58.200 -0.072 0.000 0.912 13 S CB 0.043 63.199 63.200 -0.073 0.000 0.776 13 S HN 0.235 nan 8.310 nan 0.000 0.526 14 V N 4.548 124.398 119.914 -0.107 0.000 2.405 14 V HA 0.222 4.333 4.120 -0.014 0.000 0.264 14 V C -2.270 173.776 176.094 -0.080 0.000 1.048 14 V CA -1.974 60.231 62.300 -0.157 0.000 0.966 14 V CB 0.159 31.941 31.823 -0.068 0.000 1.015 14 V HN 0.132 nan 8.190 nan 0.000 0.477 15 P HA 0.091 nan 4.420 nan 0.000 0.267 15 P C 0.648 177.997 177.300 0.081 0.000 1.200 15 P CA -0.136 62.962 63.100 -0.003 0.000 0.772 15 P CB 0.627 32.332 31.700 0.008 0.000 0.855 16 D N 2.233 122.672 120.400 0.065 0.000 2.157 16 D HA -0.144 4.488 4.640 -0.014 0.000 0.191 16 D C 1.771 178.132 176.300 0.102 0.000 1.004 16 D CA 2.004 56.048 54.000 0.073 0.000 0.854 16 D CB -0.549 40.281 40.800 0.049 0.000 0.936 16 D HN 0.575 nan 8.370 nan 0.000 0.446 17 G N -1.203 107.665 108.800 0.113 0.000 3.448 17 G HA2 -0.037 3.915 3.960 -0.014 0.000 0.261 17 G HA3 -0.037 3.915 3.960 -0.014 0.000 0.261 17 G C 0.886 175.883 174.900 0.163 0.000 1.173 17 G CA -0.448 44.718 45.100 0.111 0.000 0.835 17 G HN 0.085 nan 8.290 nan 0.000 0.534 18 F N 1.147 121.117 119.950 0.034 0.000 2.134 18 F HA 0.007 4.532 4.527 -0.004 0.000 0.299 18 F C 2.282 178.117 175.800 0.059 0.000 1.097 18 F CA 1.078 59.105 58.000 0.045 0.000 1.264 18 F CB -0.008 39.020 39.000 0.048 0.000 1.001 18 F HN 0.111 nan 8.300 nan 0.000 0.479 19 L N -1.111 120.121 121.223 0.014 0.000 2.046 19 L HA -0.234 4.098 4.340 -0.014 0.000 0.208 19 L C 2.525 179.348 176.870 -0.077 0.000 1.077 19 L CA 1.477 56.276 54.840 -0.068 0.000 0.747 19 L CB -0.962 41.111 42.059 0.025 0.000 0.896 19 L HN 0.040 nan 8.230 nan 0.000 0.432 20 S N -0.635 115.050 115.700 -0.026 0.000 2.368 20 S HA -0.223 4.239 4.470 -0.014 0.000 0.224 20 S C 1.872 176.445 174.600 -0.044 0.000 1.029 20 S CA 1.348 59.536 58.200 -0.020 0.000 0.988 20 S CB -0.125 63.080 63.200 0.008 0.000 0.838 20 S HN 0.420 nan 8.310 nan 0.000 0.462 21 E N 1.036 121.204 120.200 -0.053 0.000 2.051 21 E HA -0.132 4.210 4.350 -0.014 0.000 0.192 21 E C 1.986 178.502 176.600 -0.139 0.000 0.991 21 E CA 0.906 57.267 56.400 -0.064 0.000 0.799 21 E CB -0.177 29.523 29.700 0.001 0.000 0.748 21 E HN 0.406 nan 8.360 nan 0.000 0.449 22 L N 0.487 121.548 121.223 -0.270 0.000 2.012 22 L HA -0.221 4.111 4.340 -0.014 0.000 0.210 22 L C 2.711 179.493 176.870 -0.147 0.000 1.073 22 L CA 1.804 56.486 54.840 -0.262 0.000 0.748 22 L CB -0.721 41.151 42.059 -0.312 0.000 0.891 22 L HN 0.236 nan 8.230 nan 0.000 0.431 23 T N -1.186 113.308 114.554 -0.099 0.000 2.652 23 T HA -0.288 4.054 4.350 -0.014 0.000 0.267 23 T C 1.847 176.512 174.700 -0.058 0.000 1.039 23 T CA 1.538 63.605 62.100 -0.056 0.000 1.153 23 T CB -0.261 68.590 68.868 -0.029 0.000 0.863 23 T HN 0.331 nan 8.240 nan 0.000 0.428 24 Q N 0.514 120.282 119.800 -0.054 0.000 2.050 24 Q HA -0.170 4.162 4.340 -0.014 0.000 0.202 24 Q C 2.365 178.333 176.000 -0.054 0.000 0.980 24 Q CA 1.417 57.195 55.803 -0.042 0.000 0.840 24 Q CB -0.226 28.495 28.738 -0.028 0.000 0.898 24 Q HN 0.444 nan 8.270 nan 0.000 0.424 25 Q N 0.261 120.017 119.800 -0.073 0.000 2.124 25 Q HA -0.088 4.244 4.340 -0.014 0.000 0.202 25 Q C 2.350 178.283 176.000 -0.110 0.000 0.977 25 Q CA 0.985 56.739 55.803 -0.083 0.000 0.850 25 Q CB -0.277 28.404 28.738 -0.095 0.000 0.901 25 Q HN 0.413 nan 8.270 nan 0.000 0.429 26 L N -0.124 121.014 121.223 -0.142 0.000 2.109 26 L HA -0.122 4.210 4.340 -0.014 0.000 0.207 26 L C 2.420 179.213 176.870 -0.129 0.000 1.086 26 L CA 0.933 55.665 54.840 -0.181 0.000 0.760 26 L CB -0.529 41.416 42.059 -0.190 0.000 0.910 26 L HN 0.104 nan 8.230 nan 0.000 0.437 27 A N -0.394 122.377 122.820 -0.081 0.000 1.877 27 A HA -0.297 4.015 4.320 -0.014 0.000 0.216 27 A C 2.250 179.808 177.584 -0.043 0.000 1.186 27 A CA 1.927 53.934 52.037 -0.051 0.000 0.620 27 A CB -0.624 18.358 19.000 -0.029 0.000 0.822 27 A HN 0.475 nan 8.150 nan 0.000 0.443 28 Q N -0.726 119.050 119.800 -0.041 0.000 2.170 28 Q HA -0.083 4.249 4.340 -0.014 0.000 0.203 28 Q C 2.054 178.040 176.000 -0.023 0.000 0.976 28 Q CA 1.540 57.327 55.803 -0.027 0.000 0.858 28 Q CB -0.295 28.429 28.738 -0.024 0.000 0.907 28 Q HN 0.609 nan 8.270 nan 0.000 0.433 29 A N 0.042 122.839 122.820 -0.039 0.000 1.898 29 A HA -0.086 4.226 4.320 -0.014 0.000 0.214 29 A C 2.106 179.700 177.584 0.017 0.000 1.183 29 A CA 1.496 53.525 52.037 -0.012 0.000 0.622 29 A CB -0.579 18.396 19.000 -0.042 0.000 0.824 29 A HN 0.568 nan 8.150 nan 0.000 0.444 30 T N -3.810 110.719 114.554 -0.041 0.000 3.107 30 T HA 0.379 4.721 4.350 -0.014 0.000 0.249 30 T C 1.278 175.975 174.700 -0.006 0.000 1.096 30 T CA 0.919 63.013 62.100 -0.010 0.000 1.012 30 T CB -0.255 68.559 68.868 -0.091 0.000 0.977 30 T HN 1.583 nan 8.240 nan 0.000 0.527 31 G N 1.854 110.646 108.800 -0.013 0.000 2.341 31 G HA2 -0.260 3.692 3.960 -0.014 0.000 0.292 31 G HA3 -0.260 3.692 3.960 -0.014 0.000 0.292 31 G C -0.143 174.740 174.900 -0.029 0.000 1.021 31 G CA 0.268 45.358 45.100 -0.016 0.000 0.905 31 G HN 0.622 nan 8.290 nan 0.000 0.508 32 K N 0.245 120.623 120.400 -0.036 0.000 2.259 32 K HA 0.458 4.769 4.320 -0.014 0.000 0.249 32 K C -2.454 174.138 176.600 -0.014 0.000 0.942 32 K CA -1.980 54.278 56.287 -0.048 0.000 0.816 32 K CB 2.612 35.069 32.500 -0.072 0.000 1.155 32 K HN -0.003 nan 8.250 nan 0.000 0.428 33 P HA 0.074 nan 4.420 nan 0.000 0.271 33 P C -2.141 175.210 177.300 0.085 0.000 1.216 33 P CA -1.164 61.978 63.100 0.069 0.000 0.771 33 P CB 0.350 32.134 31.700 0.140 0.000 0.864 34 P HA -0.109 nan 4.420 nan 0.000 0.226 34 P C 1.116 178.434 177.300 0.029 0.000 1.153 34 P CA 1.166 64.283 63.100 0.028 0.000 0.777 34 P CB 0.231 31.937 31.700 0.009 0.000 0.794 35 Q N -1.209 118.604 119.800 0.023 0.000 2.291 35 Q HA -0.133 4.199 4.340 -0.014 0.000 0.206 35 Q C 1.370 177.277 176.000 -0.154 0.000 0.976 35 Q CA 1.409 57.171 55.803 -0.068 0.000 0.875 35 Q CB -0.805 27.857 28.738 -0.127 0.000 0.927 35 Q HN 0.423 nan 8.270 nan 0.000 0.450 36 Y N -0.935 119.329 120.300 -0.059 0.000 2.462 36 Y HA 0.243 4.778 4.550 -0.025 0.000 0.261 36 Y C 0.286 176.144 175.900 -0.071 0.000 1.146 36 Y CA -0.408 57.629 58.100 -0.106 0.000 1.283 36 Y CB 0.699 39.047 38.460 -0.186 0.000 1.090 36 Y HN -0.026 nan 8.280 nan 0.000 0.526 37 I N 1.101 121.721 120.570 0.083 0.000 2.441 37 I HA 0.335 4.497 4.170 -0.014 0.000 0.287 37 I C 0.117 176.266 176.117 0.052 0.000 1.049 37 I CA -0.513 60.820 61.300 0.054 0.000 1.381 37 I CB 0.823 38.838 38.000 0.025 0.000 1.409 37 I HN -0.031 nan 8.210 nan 0.000 0.523 38 A N 6.853 129.714 122.820 0.069 0.000 2.342 38 A HA 0.810 5.121 4.320 -0.014 0.000 0.323 38 A C -0.642 177.002 177.584 0.100 0.000 1.125 38 A CA -0.511 51.568 52.037 0.071 0.000 0.785 38 A CB 1.558 20.600 19.000 0.070 0.000 1.221 38 A HN 0.578 nan 8.150 nan 0.000 0.463 39 V N 0.174 120.143 119.914 0.091 0.000 2.789 39 V HA 0.785 4.897 4.120 -0.014 0.000 0.311 39 V C -0.725 175.452 176.094 0.139 0.000 1.073 39 V CA -0.486 61.887 62.300 0.122 0.000 0.921 39 V CB 1.467 33.347 31.823 0.095 0.000 1.009 39 V HN 1.106 nan 8.190 nan 0.000 0.426 40 H N 2.203 121.258 119.070 -0.025 0.000 3.017 40 H HA 0.770 5.316 4.556 -0.016 0.000 0.340 40 H C -2.195 173.100 175.328 -0.054 0.000 1.014 40 H CA -0.617 55.412 56.048 -0.031 0.000 1.341 40 H CB 2.374 32.112 29.762 -0.040 0.000 1.739 40 H HN 0.717 nan 8.280 nan 0.000 0.506 41 V N 6.043 126.022 119.914 0.107 0.000 2.487 41 V HA 0.252 4.364 4.120 -0.014 0.000 0.298 41 V C -0.451 175.634 176.094 -0.016 0.000 1.028 41 V CA -0.745 61.566 62.300 0.018 0.000 0.860 41 V CB 1.680 33.620 31.823 0.194 0.000 0.991 41 V HN 0.541 nan 8.190 nan 0.000 0.427 42 V N 7.274 127.120 119.914 -0.114 0.000 2.289 42 V HA 0.373 4.485 4.120 -0.014 0.000 0.272 42 V C -2.091 173.980 176.094 -0.038 0.000 1.026 42 V CA -1.392 60.856 62.300 -0.086 0.000 0.807 42 V CB 1.318 33.036 31.823 -0.175 0.000 1.044 42 V HN 0.699 nan 8.190 nan 0.000 0.443 43 P HA 0.329 nan 4.420 nan 0.000 0.282 43 P C -0.143 177.154 177.300 -0.006 0.000 1.287 43 P CA 0.012 63.108 63.100 -0.007 0.000 0.792 43 P CB 0.730 32.430 31.700 0.000 0.000 1.163 44 D N -3.231 117.164 120.400 -0.008 0.000 3.012 44 D HA -0.114 4.518 4.640 -0.014 0.000 0.222 44 D C -0.119 176.179 176.300 -0.002 0.000 1.167 44 D CA 1.020 55.018 54.000 -0.004 0.000 0.854 44 D CB -0.912 39.888 40.800 0.000 0.000 1.107 44 D HN 0.406 nan 8.370 nan 0.000 0.421 45 Q N 0.140 119.938 119.800 -0.004 0.000 2.340 45 Q HA 0.341 4.672 4.340 -0.014 0.000 0.249 45 Q C 0.412 176.415 176.000 0.005 0.000 0.957 45 Q CA -0.557 55.246 55.803 0.000 0.000 0.882 45 Q CB 1.161 29.897 28.738 -0.003 0.000 1.235 45 Q HN 0.260 nan 8.270 nan 0.000 0.439 46 L N 4.786 126.014 121.223 0.008 0.000 2.385 46 L HA 0.268 4.600 4.340 -0.014 0.000 0.285 46 L C -0.678 176.203 176.870 0.018 0.000 1.125 46 L CA 0.602 55.448 54.840 0.011 0.000 0.890 46 L CB -0.496 41.569 42.059 0.010 0.000 1.251 46 L HN 0.610 nan 8.230 nan 0.000 0.445 47 M N 3.735 123.349 119.600 0.024 0.000 2.622 47 M HA 0.972 5.444 4.480 -0.014 0.000 0.276 47 M C -1.093 175.236 176.300 0.048 0.000 1.265 47 M CA -0.777 54.545 55.300 0.037 0.000 0.850 47 M CB 1.974 34.602 32.600 0.046 0.000 1.720 47 M HN 0.356 nan 8.290 nan 0.000 0.465 48 A N 1.015 123.873 122.820 0.063 0.000 2.539 48 A HA 0.904 5.216 4.320 -0.014 0.000 0.296 48 A C -2.263 175.397 177.584 0.126 0.000 1.073 48 A CA -0.592 51.494 52.037 0.082 0.000 0.700 48 A CB 1.794 20.824 19.000 0.050 0.000 1.296 48 A HN 0.915 nan 8.150 nan 0.000 0.405 49 F N 1.172 121.105 119.950 -0.028 0.000 2.562 49 F HA 0.527 5.046 4.527 -0.014 0.000 0.319 49 F C 1.016 176.793 175.800 -0.038 0.000 1.154 49 F CA 0.679 58.648 58.000 -0.053 0.000 0.931 49 F CB 1.906 40.831 39.000 -0.124 0.000 1.198 49 F HN 1.512 nan 8.300 nan 0.000 0.444 50 G N 3.462 112.266 108.800 0.007 0.000 2.258 50 G HA2 -0.030 3.922 3.960 -0.014 0.000 0.274 50 G HA3 -0.030 3.922 3.960 -0.014 0.000 0.274 50 G C 1.091 176.027 174.900 0.060 0.000 1.021 50 G CA 0.660 45.795 45.100 0.058 0.000 0.798 50 G HN 2.221 nan 8.290 nan 0.000 0.507 51 G N -1.994 106.830 108.800 0.040 0.000 2.179 51 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.260 51 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.260 51 G C 0.596 175.524 174.900 0.046 0.000 0.977 51 G CA 1.406 46.527 45.100 0.034 0.000 0.641 51 G HN 2.224 nan 8.290 nan 0.000 0.533 52 S N -0.015 115.728 115.700 0.072 0.000 2.525 52 S HA 0.634 5.096 4.470 -0.014 0.000 0.290 52 S C 1.302 175.937 174.600 0.058 0.000 1.152 52 S CA 0.734 58.969 58.200 0.059 0.000 1.072 52 S CB 1.464 64.701 63.200 0.061 0.000 1.027 52 S HN 1.324 nan 8.310 nan 0.000 0.500 53 S N 2.875 118.595 115.700 0.033 0.000 2.614 53 S HA 0.239 4.701 4.470 -0.014 0.000 0.230 53 S C 0.239 174.843 174.600 0.007 0.000 0.952 53 S CA -0.534 57.680 58.200 0.024 0.000 0.949 53 S CB -0.232 62.978 63.200 0.017 0.000 0.786 53 S HN 0.730 nan 8.310 nan 0.000 0.478 54 E N 2.902 123.102 120.200 0.000 0.000 2.442 54 E HA 0.188 4.529 4.350 -0.014 0.000 0.260 54 E C -2.526 174.051 176.600 -0.039 0.000 1.148 54 E CA -1.828 54.558 56.400 -0.023 0.000 0.976 54 E CB -0.324 29.356 29.700 -0.034 0.000 0.967 54 E HN 0.214 nan 8.360 nan 0.000 0.454 55 P HA -0.053 nan 4.420 nan 0.000 0.264 55 P C -0.538 176.700 177.300 -0.103 0.000 1.183 55 P CA 0.272 63.333 63.100 -0.064 0.000 0.763 55 P CB 0.323 31.983 31.700 -0.066 0.000 0.807 56 C N 1.193 120.443 119.300 -0.083 0.000 3.318 56 C HA 0.954 5.406 4.460 -0.014 0.000 0.322 56 C C -1.109 173.851 174.990 -0.051 0.000 1.398 56 C CA -1.073 57.872 59.018 -0.123 0.000 1.339 56 C CB 1.221 28.914 27.740 -0.079 0.000 1.668 56 C HN 0.652 nan 8.230 nan 0.000 0.462 57 A N 1.016 123.813 122.820 -0.040 0.000 2.520 57 A HA 0.835 5.147 4.320 -0.014 0.000 0.298 57 A C -1.489 176.144 177.584 0.081 0.000 1.051 57 A CA -0.487 51.562 52.037 0.020 0.000 0.690 57 A CB 1.022 20.038 19.000 0.027 0.000 1.281 57 A HN 1.082 nan 8.150 nan 0.000 0.402 58 L N 1.454 122.727 121.223 0.083 0.000 2.325 58 L HA 0.610 4.942 4.340 -0.014 0.000 0.281 58 L C -0.783 176.109 176.870 0.037 0.000 1.004 58 L CA -0.506 54.406 54.840 0.121 0.000 0.823 58 L CB 1.523 43.657 42.059 0.125 0.000 1.236 58 L HN 0.773 nan 8.230 nan 0.000 0.415 59 C N 0.936 120.265 119.300 0.048 0.000 2.971 59 C HA 0.855 5.307 4.460 -0.014 0.000 0.310 59 C C 0.062 175.044 174.990 -0.013 0.000 1.285 59 C CA -0.778 58.208 59.018 -0.053 0.000 1.593 59 C CB 2.130 29.888 27.740 0.030 0.000 2.076 59 C HN 0.865 nan 8.230 nan 0.000 0.472 60 S N 0.494 116.176 115.700 -0.030 0.000 2.569 60 S HA 0.832 5.294 4.470 -0.014 0.000 0.280 60 S C -1.482 173.221 174.600 0.172 0.000 1.111 60 S CA -0.607 57.640 58.200 0.079 0.000 0.887 60 S CB 1.581 64.944 63.200 0.273 0.000 1.095 60 S HN 0.702 nan 8.310 nan 0.000 0.476 61 L N 2.294 123.578 121.223 0.102 0.000 2.372 61 L HA 0.604 4.936 4.340 -0.014 0.000 0.274 61 L C -1.620 175.399 176.870 0.248 0.000 0.988 61 L CA -0.185 54.814 54.840 0.265 0.000 0.833 61 L CB 1.072 43.294 42.059 0.271 0.000 1.236 61 L HN 0.923 nan 8.230 nan 0.000 0.410 62 H N 2.142 121.378 119.070 0.277 0.000 2.459 62 H HA 0.796 5.342 4.556 -0.016 0.000 0.332 62 H C -0.602 174.830 175.328 0.173 0.000 1.094 62 H CA -0.343 55.859 56.048 0.257 0.000 1.224 62 H CB 1.615 31.476 29.762 0.165 0.000 1.449 62 H HN 0.594 nan 8.280 nan 0.000 0.484 63 S N 2.007 117.859 115.700 0.254 0.000 2.570 63 S HA 0.471 4.932 4.470 -0.014 0.000 0.286 63 S C -0.216 174.439 174.600 0.091 0.000 1.099 63 S CA -0.858 57.425 58.200 0.137 0.000 0.913 63 S CB 1.399 64.681 63.200 0.136 0.000 1.085 63 S HN 0.446 nan 8.310 nan 0.000 0.480 64 I N 2.757 123.324 120.570 -0.005 0.000 2.291 64 I HA 0.557 4.719 4.170 -0.014 0.000 0.292 64 I C 0.722 176.822 176.117 -0.029 0.000 1.064 64 I CA 0.430 61.711 61.300 -0.032 0.000 1.269 64 I CB 0.135 38.055 38.000 -0.134 0.000 1.418 64 I HN 0.904 nan 8.210 nan 0.000 0.485 65 G N 5.109 113.914 108.800 0.009 0.000 2.592 65 G HA2 -0.105 3.847 3.960 -0.014 0.000 0.685 65 G HA3 -0.105 3.847 3.960 -0.014 0.000 0.685 65 G C -0.804 174.109 174.900 0.021 0.000 1.278 65 G CA -1.072 44.030 45.100 0.003 0.000 0.822 65 G HN 0.491 nan 8.290 nan 0.000 0.652 66 K N -0.744 119.659 120.400 0.005 0.000 2.414 66 K HA 0.490 4.802 4.320 -0.014 0.000 0.272 66 K C 0.762 177.350 176.600 -0.019 0.000 0.993 66 K CA 0.918 57.202 56.287 -0.006 0.000 0.964 66 K CB 0.733 33.219 32.500 -0.023 0.000 0.925 66 K HN 1.486 nan 8.250 nan 0.000 0.487 67 I N 1.151 121.692 120.570 -0.049 0.000 2.439 67 I HA 0.413 4.575 4.170 -0.014 0.000 0.283 67 I C 0.604 176.602 176.117 -0.198 0.000 1.023 67 I CA -0.716 60.501 61.300 -0.137 0.000 1.100 67 I CB 1.072 38.997 38.000 -0.125 0.000 1.238 67 I HN 0.758 nan 8.210 nan 0.000 0.445 68 G N 2.526 111.207 108.800 -0.198 0.000 2.611 68 G HA2 0.456 4.407 3.960 -0.014 0.000 0.273 68 G HA3 0.456 4.407 3.960 -0.014 0.000 0.273 68 G C 1.211 175.974 174.900 -0.228 0.000 1.305 68 G CA 0.361 45.356 45.100 -0.174 0.000 1.010 68 G HN 1.671 nan 8.290 nan 0.000 0.509 69 G N -0.347 108.349 108.800 -0.173 0.000 2.442 69 G HA2 -0.012 3.940 3.960 -0.014 0.000 0.219 69 G HA3 -0.012 3.940 3.960 -0.014 0.000 0.219 69 G C 1.946 176.724 174.900 -0.203 0.000 1.141 69 G CA 1.885 46.882 45.100 -0.172 0.000 0.763 69 G HN 0.922 nan 8.290 nan 0.000 0.554 70 A N 0.350 123.056 122.820 -0.190 0.000 1.855 70 A HA -0.065 4.247 4.320 -0.014 0.000 0.215 70 A C 2.348 179.760 177.584 -0.288 0.000 1.191 70 A CA 1.974 53.897 52.037 -0.190 0.000 0.613 70 A CB -0.495 18.419 19.000 -0.144 0.000 0.829 70 A HN 0.428 nan 8.150 nan 0.000 0.442 71 Q N -0.182 119.382 119.800 -0.393 0.000 2.050 71 Q HA -0.171 4.161 4.340 -0.014 0.000 0.202 71 Q C 1.990 177.377 176.000 -1.022 0.000 0.980 71 Q CA 1.795 57.173 55.803 -0.708 0.000 0.840 71 Q CB -0.290 28.024 28.738 -0.707 0.000 0.898 71 Q HN 0.793 nan 8.270 nan 0.000 0.424 72 N N 0.080 118.302 118.700 -0.797 0.000 2.120 72 N HA -0.147 4.585 4.740 -0.014 0.000 0.188 72 N C 1.761 176.983 175.510 -0.480 0.000 1.024 72 N CA 0.717 53.232 53.050 -0.891 0.000 0.852 72 N CB -0.046 37.920 38.487 -0.868 0.000 1.003 72 N HN 0.140 nan 8.380 nan 0.000 0.424 73 R N 0.425 120.744 120.500 -0.302 0.000 2.081 73 R HA -0.064 4.267 4.340 -0.014 0.000 0.235 73 R C 2.502 178.746 176.300 -0.093 0.000 1.131 73 R CA 1.074 57.092 56.100 -0.136 0.000 0.960 73 R CB -0.341 29.896 30.300 -0.105 0.000 0.856 73 R HN 0.137 nan 8.270 nan 0.000 0.436 74 S N 0.069 115.671 115.700 -0.162 0.000 2.368 74 S HA -0.127 4.334 4.470 -0.014 0.000 0.224 74 S C 1.877 176.525 174.600 0.081 0.000 1.029 74 S CA 0.941 59.100 58.200 -0.068 0.000 0.988 74 S CB -0.243 62.890 63.200 -0.110 0.000 0.838 74 S HN 0.414 nan 8.310 nan 0.000 0.462 75 Y N 1.310 121.577 120.300 -0.055 0.000 2.181 75 Y HA -0.126 4.416 4.550 -0.013 0.000 0.288 75 Y C 3.127 179.070 175.900 0.070 0.000 1.146 75 Y CA 0.753 58.856 58.100 0.004 0.000 1.164 75 Y CB -0.493 38.005 38.460 0.064 0.000 0.982 75 Y HN 0.300 nan 8.280 nan 0.000 0.515 76 S N 0.152 116.019 115.700 0.279 0.000 2.370 76 S HA -0.211 4.251 4.470 -0.014 0.000 0.226 76 S C 1.930 176.609 174.600 0.133 0.000 1.033 76 S CA 1.251 59.596 58.200 0.242 0.000 1.011 76 S CB -0.283 63.051 63.200 0.223 0.000 0.852 76 S HN 0.326 nan 8.310 nan 0.000 0.457 77 K N 0.703 121.157 120.400 0.091 0.000 2.009 77 K HA -0.138 4.174 4.320 -0.014 0.000 0.210 77 K C 2.222 178.853 176.600 0.051 0.000 1.049 77 K CA 1.385 57.707 56.287 0.058 0.000 0.929 77 K CB -0.396 32.126 32.500 0.036 0.000 0.714 77 K HN 0.251 nan 8.250 nan 0.000 0.440 78 L N 1.623 122.878 121.223 0.054 0.000 1.989 78 L HA -0.204 4.128 4.340 -0.014 0.000 0.211 78 L C 2.091 178.959 176.870 -0.003 0.000 1.071 78 L CA 1.654 56.507 54.840 0.021 0.000 0.749 78 L CB -0.443 41.624 42.059 0.013 0.000 0.890 78 L HN 0.207 nan 8.230 nan 0.000 0.431 79 L N -1.608 119.605 121.223 -0.016 0.000 2.044 79 L HA -0.227 4.105 4.340 -0.014 0.000 0.205 79 L C 2.614 179.519 176.870 0.060 0.000 1.075 79 L CA 1.357 56.161 54.840 -0.060 0.000 0.747 79 L CB -0.794 41.170 42.059 -0.159 0.000 0.903 79 L HN 0.377 nan 8.230 nan 0.000 0.435 80 C N 0.183 119.531 119.300 0.081 0.000 2.413 80 C HA -0.121 4.331 4.460 -0.014 0.000 0.277 80 C C 2.911 177.936 174.990 0.059 0.000 1.265 80 C CA 0.779 59.843 59.018 0.077 0.000 1.752 80 C CB -1.644 26.135 27.740 0.064 0.000 1.998 80 C HN 0.724 nan 8.230 nan 0.000 0.489 81 G N 0.497 109.327 108.800 0.050 0.000 2.459 81 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.217 81 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.217 81 G C 1.545 176.482 174.900 0.062 0.000 1.183 81 G CA 0.848 45.974 45.100 0.043 0.000 0.776 81 G HN 0.515 nan 8.290 nan 0.000 0.552 82 L N -0.091 121.183 121.223 0.085 0.000 2.017 82 L HA -0.024 4.308 4.340 -0.014 0.000 0.208 82 L C 2.960 179.953 176.870 0.205 0.000 1.073 82 L CA 0.684 55.620 54.840 0.160 0.000 0.745 82 L CB -0.354 41.806 42.059 0.168 0.000 0.894 82 L HN 0.191 nan 8.230 nan 0.000 0.432 83 L N -0.829 120.508 121.223 0.191 0.000 2.046 83 L HA -0.222 4.109 4.340 -0.014 0.000 0.208 83 L C 2.832 179.722 176.870 0.033 0.000 1.077 83 L CA 1.197 56.121 54.840 0.141 0.000 0.747 83 L CB -0.782 41.365 42.059 0.147 0.000 0.896 83 L HN 0.264 nan 8.230 nan 0.000 0.432 84 A N -0.004 122.833 122.820 0.028 0.000 1.858 84 A HA -0.252 4.060 4.320 -0.014 0.000 0.216 84 A C 2.217 179.795 177.584 -0.010 0.000 1.190 84 A CA 1.925 53.959 52.037 -0.005 0.000 0.617 84 A CB -0.507 18.491 19.000 -0.004 0.000 0.827 84 A HN 0.384 nan 8.150 nan 0.000 0.443 85 E N -0.240 119.967 120.200 0.012 0.000 2.072 85 E HA -0.148 4.193 4.350 -0.014 0.000 0.191 85 E C 2.129 178.719 176.600 -0.017 0.000 0.985 85 E CA 1.400 57.805 56.400 0.007 0.000 0.801 85 E CB -0.082 29.637 29.700 0.031 0.000 0.750 85 E HN 0.421 nan 8.360 nan 0.000 0.452 86 R N -0.570 119.911 120.500 -0.032 0.000 2.128 86 R HA 0.211 4.543 4.340 -0.014 0.000 0.211 86 R C 2.066 178.223 176.300 -0.239 0.000 1.067 86 R CA 0.645 56.666 56.100 -0.133 0.000 1.010 86 R CB -0.140 30.056 30.300 -0.173 0.000 0.922 86 R HN 0.278 nan 8.270 nan 0.000 0.457 87 L N 1.009 122.098 121.223 -0.224 0.000 2.693 87 L HA 0.246 4.577 4.340 -0.014 0.000 0.235 87 L C -0.158 176.641 176.870 -0.117 0.000 1.127 87 L CA -0.236 54.479 54.840 -0.209 0.000 0.914 87 L CB 0.245 42.170 42.059 -0.224 0.000 1.193 87 L HN -0.015 nan 8.230 nan 0.000 0.502 88 R N 0.370 120.819 120.500 -0.086 0.000 3.422 88 R HA -0.144 4.188 4.340 -0.014 0.000 0.267 88 R C -0.536 175.725 176.300 -0.066 0.000 1.074 88 R CA 0.657 56.718 56.100 -0.064 0.000 0.718 88 R CB -3.050 27.215 30.300 -0.060 0.000 1.157 88 R HN 0.341 nan 8.270 nan 0.000 0.440 89 I N 0.531 121.062 120.570 -0.066 0.000 2.336 89 I HA 0.128 4.290 4.170 -0.014 0.000 0.292 89 I C 1.125 177.191 176.117 -0.084 0.000 0.991 89 I CA -0.495 60.757 61.300 -0.079 0.000 1.227 89 I CB 1.768 39.724 38.000 -0.073 0.000 1.366 89 I HN 0.100 nan 8.210 nan 0.000 0.466 90 S N 7.417 123.051 115.700 -0.111 0.000 2.546 90 S HA 0.118 4.580 4.470 -0.014 0.000 0.290 90 S C -1.435 173.082 174.600 -0.139 0.000 1.290 90 S CA -0.905 57.226 58.200 -0.115 0.000 1.069 90 S CB 0.706 63.830 63.200 -0.128 0.000 0.846 90 S HN 0.383 nan 8.310 nan 0.000 0.495 91 P HA -0.120 nan 4.420 nan 0.000 0.218 91 P C 0.646 177.874 177.300 -0.120 0.000 1.146 91 P CA 1.097 64.154 63.100 -0.071 0.000 0.813 91 P CB -0.056 31.631 31.700 -0.023 0.000 0.778 92 D N -1.524 118.782 120.400 -0.158 0.000 2.349 92 D HA -0.087 4.545 4.640 -0.014 0.000 0.224 92 D C 1.032 177.015 176.300 -0.528 0.000 1.029 92 D CA 0.446 54.330 54.000 -0.194 0.000 0.879 92 D CB -0.541 40.198 40.800 -0.102 0.000 0.906 92 D HN 0.170 nan 8.370 nan 0.000 0.528 93 R N 0.009 120.099 120.500 -0.683 0.000 2.662 93 R HA 0.305 4.637 4.340 -0.014 0.000 0.396 93 R C -0.797 174.959 176.300 -0.908 0.000 1.096 93 R CA -0.243 55.058 56.100 -1.331 0.000 1.081 93 R CB 1.489 31.286 30.300 -0.838 0.000 1.382 93 R HN 0.007 nan 8.270 nan 0.000 0.580 94 V N 0.963 120.576 119.914 -0.502 0.000 2.487 94 V HA 0.384 4.496 4.120 -0.014 0.000 0.298 94 V C -0.623 175.504 176.094 0.056 0.000 1.028 94 V CA -0.799 61.416 62.300 -0.142 0.000 0.860 94 V CB 1.653 33.467 31.823 -0.014 0.000 0.991 94 V HN 0.166 nan 8.190 nan 0.000 0.427 95 Y N 4.322 124.751 120.300 0.214 0.000 2.409 95 Y HA 0.710 5.251 4.550 -0.015 0.000 0.339 95 Y C -0.046 175.899 175.900 0.075 0.000 1.033 95 Y CA -1.074 57.129 58.100 0.171 0.000 1.094 95 Y CB 2.352 40.919 38.460 0.178 0.000 1.210 95 Y HN 0.462 nan 8.280 nan 0.000 0.456 96 I N 3.131 123.810 120.570 0.182 0.000 2.500 96 I HA 0.221 4.383 4.170 -0.014 0.000 0.286 96 I C -1.202 174.750 176.117 -0.275 0.000 1.063 96 I CA -0.525 60.736 61.300 -0.065 0.000 1.062 96 I CB 1.666 39.583 38.000 -0.139 0.000 1.223 96 I HN 0.611 nan 8.210 nan 0.000 0.435 97 N N 5.314 123.847 118.700 -0.278 0.000 2.444 97 N HA 0.408 5.139 4.740 -0.014 0.000 0.271 97 N C -1.427 173.675 175.510 -0.680 0.000 1.069 97 N CA -0.373 52.427 53.050 -0.416 0.000 0.965 97 N CB 0.881 39.191 38.487 -0.294 0.000 1.092 97 N HN 0.380 nan 8.380 nan 0.000 0.476 98 Y N 1.813 121.836 120.300 -0.461 0.000 2.342 98 Y HA 0.367 4.906 4.550 -0.018 0.000 0.334 98 Y C -0.697 174.834 175.900 -0.615 0.000 1.067 98 Y CA -0.548 57.344 58.100 -0.347 0.000 1.128 98 Y CB 0.870 39.256 38.460 -0.122 0.000 1.200 98 Y HN 0.432 nan 8.280 nan 0.000 0.464 99 Y N 1.176 121.475 120.300 -0.001 0.000 2.373 99 Y HA 0.231 4.771 4.550 -0.016 0.000 0.336 99 Y C -0.699 175.226 175.900 0.040 0.000 0.979 99 Y CA -1.407 56.659 58.100 -0.056 0.000 1.080 99 Y CB 1.600 39.887 38.460 -0.290 0.000 1.190 99 Y HN 0.497 nan 8.280 nan 0.000 0.446 100 D N 4.119 124.632 120.400 0.188 0.000 2.428 100 D HA 0.225 4.857 4.640 -0.014 0.000 0.221 100 D C -0.639 175.753 176.300 0.152 0.000 1.123 100 D CA -0.280 53.804 54.000 0.141 0.000 0.869 100 D CB 0.586 41.435 40.800 0.082 0.000 1.032 100 D HN 0.300 nan 8.370 nan 0.000 0.506 101 M N 2.651 122.347 119.600 0.161 0.000 2.216 101 M HA 0.195 4.667 4.480 -0.014 0.000 0.356 101 M C 0.575 176.932 176.300 0.095 0.000 1.205 101 M CA -0.419 54.968 55.300 0.145 0.000 1.122 101 M CB 0.702 33.401 32.600 0.165 0.000 1.571 101 M HN 0.347 nan 8.290 nan 0.000 0.464 102 N N 1.178 119.931 118.700 0.089 0.000 2.520 102 N HA 0.172 4.904 4.740 -0.014 0.000 0.273 102 N C 0.704 176.269 175.510 0.092 0.000 1.155 102 N CA 0.173 53.267 53.050 0.074 0.000 0.967 102 N CB 1.360 39.888 38.487 0.067 0.000 1.092 102 N HN 0.739 nan 8.380 nan 0.000 0.457 103 A N 3.984 126.855 122.820 0.086 0.000 1.958 103 A HA -0.210 4.102 4.320 -0.014 0.000 0.221 103 A C 2.022 179.714 177.584 0.179 0.000 1.178 103 A CA 2.233 54.355 52.037 0.143 0.000 0.642 103 A CB -0.788 18.285 19.000 0.121 0.000 0.816 103 A HN 0.804 nan 8.150 nan 0.000 0.453 104 A N -0.716 122.177 122.820 0.121 0.000 2.119 104 A HA -0.062 4.250 4.320 -0.014 0.000 0.217 104 A C 1.447 179.088 177.584 0.096 0.000 1.153 104 A CA 1.305 53.402 52.037 0.101 0.000 0.692 104 A CB -0.323 18.720 19.000 0.072 0.000 0.799 104 A HN 0.509 nan 8.150 nan 0.000 0.458 105 N N -0.355 118.407 118.700 0.104 0.000 2.251 105 N HA 0.187 4.919 4.740 -0.014 0.000 0.217 105 N C -0.826 174.753 175.510 0.115 0.000 1.124 105 N CA 0.292 53.397 53.050 0.093 0.000 0.843 105 N CB 1.023 39.559 38.487 0.081 0.000 1.024 105 N HN 0.143 nan 8.380 nan 0.000 0.501 106 V N 0.356 120.371 119.914 0.169 0.000 2.376 106 V HA 0.554 4.666 4.120 -0.014 0.000 0.287 106 V C 0.583 176.804 176.094 0.211 0.000 1.015 106 V CA -1.100 61.337 62.300 0.228 0.000 0.834 106 V CB 1.405 33.443 31.823 0.358 0.000 1.001 106 V HN 0.114 nan 8.190 nan 0.000 0.428 107 G N 3.329 112.209 108.800 0.134 0.000 2.395 107 G HA2 0.527 4.478 3.960 -0.014 0.000 0.283 107 G HA3 0.527 4.478 3.960 -0.014 0.000 0.283 107 G C -1.405 173.564 174.900 0.115 0.000 1.178 107 G CA -0.299 44.843 45.100 0.070 0.000 0.837 107 G HN 0.859 nan 8.290 nan 0.000 0.518 108 W N 2.370 123.520 121.300 -0.250 0.000 3.645 108 W HA 0.382 5.041 4.660 -0.002 0.000 0.285 108 W C -0.074 176.289 176.519 -0.259 0.000 1.266 108 W CA -0.806 56.374 57.345 -0.275 0.000 1.212 108 W CB 0.550 29.690 29.460 -0.533 0.000 1.306 108 W HN 0.777 nan 8.180 nan 0.000 0.552 109 N N 4.574 122.658 118.700 -1.028 0.000 2.725 109 N HA -0.332 4.400 4.740 -0.014 0.000 0.251 109 N C 0.263 175.468 175.510 -0.510 0.000 1.031 109 N CA 1.694 54.129 53.050 -1.025 0.000 0.720 109 N CB -0.994 36.391 38.487 -1.835 0.000 0.930 109 N HN 0.917 nan 8.380 nan 0.000 0.543 110 N N -1.924 116.585 118.700 -0.318 0.000 2.909 110 N HA -0.212 4.520 4.740 -0.014 0.000 0.242 110 N C -0.396 175.030 175.510 -0.141 0.000 0.975 110 N CA 1.275 54.209 53.050 -0.193 0.000 0.921 110 N CB -0.800 37.582 38.487 -0.175 0.000 1.112 110 N HN 0.514 nan 8.380 nan 0.000 0.581 111 S N -2.049 113.563 115.700 -0.148 0.000 3.121 111 S HA 0.728 5.190 4.470 -0.014 0.000 0.324 111 S C -0.557 174.005 174.600 -0.063 0.000 1.192 111 S CA 0.114 58.264 58.200 -0.082 0.000 0.937 111 S CB 1.125 64.287 63.200 -0.064 0.000 1.336 111 S HN 0.265 nan 8.310 nan 0.000 0.664 112 T N -1.101 113.437 114.554 -0.026 0.000 2.905 112 T HA 0.612 4.954 4.350 -0.014 0.000 0.283 112 T C 0.090 174.781 174.700 -0.016 0.000 1.031 112 T CA -0.446 61.652 62.100 -0.004 0.000 1.002 112 T CB 0.450 69.358 68.868 0.066 0.000 1.200 112 T HN 0.384 nan 8.240 nan 0.000 0.560 113 F N 0.848 120.892 119.950 0.156 0.000 2.797 113 F HA 0.455 4.978 4.527 -0.006 0.000 0.302 113 F C 1.953 177.799 175.800 0.076 0.000 1.130 113 F CA -0.225 57.847 58.000 0.120 0.000 1.387 113 F CB -0.388 38.643 39.000 0.052 0.000 1.107 113 F HN 0.767 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.941 122.820 0.201 0.000 2.254 114 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 114 A CA 0.000 52.117 52.037 0.134 0.000 0.836 114 A CB 0.000 19.057 19.000 0.095 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486