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 2g0j_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMIQATFIR RKGILESVEL TGHAGSGEYG FDIVCAAVST LSMNLVNALE DATA SEQUENCE VLADCTVSLQ MDEFDGGYMK IDLSYITNKS DEKVQLLFEA FLLGITNLAE DATA SEQUENCE NSPEFVTAKI MTQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 -1 G C 0.000 174.833 174.900 -0.112 0.000 0.946 -1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 0 S N -1.045 114.530 115.700 -0.208 0.000 3.877 0 S HA -0.167 4.314 4.470 0.018 0.000 0.520 0 S C -0.194 174.212 174.600 -0.324 0.000 0.778 0 S CA 1.080 58.981 58.200 -0.498 0.000 1.362 0 S CB -1.047 61.797 63.200 -0.593 0.000 0.850 0 S HN 1.659 nan 8.310 nan 0.000 0.695 1 M N 3.945 123.499 119.600 -0.075 0.000 2.386 1 M HA 0.699 5.190 4.480 0.018 0.000 0.293 1 M C -0.887 175.578 176.300 0.275 0.000 1.120 1 M CA -0.434 54.964 55.300 0.162 0.000 0.909 1 M CB 1.529 34.194 32.600 0.107 0.000 1.661 1 M HN 0.375 nan 8.290 nan 0.000 0.452 2 I N 3.951 124.730 120.570 0.349 0.000 2.440 2 I HA 0.368 4.549 4.170 0.018 0.000 0.294 2 I C -0.369 175.840 176.117 0.153 0.000 0.995 2 I CA -0.815 60.639 61.300 0.257 0.000 1.306 2 I CB 1.444 39.566 38.000 0.204 0.000 1.407 2 I HN 0.500 nan 8.210 nan 0.000 0.501 3 Q N 4.946 124.811 119.800 0.108 0.000 2.327 3 Q HA 0.549 4.900 4.340 0.018 0.000 0.270 3 Q C -0.944 175.055 176.000 -0.001 0.000 1.022 3 Q CA -0.579 55.263 55.803 0.066 0.000 0.773 3 Q CB 2.161 30.948 28.738 0.082 0.000 1.251 3 Q HN 0.712 nan 8.270 nan 0.000 0.457 4 A N 2.522 125.337 122.820 -0.010 0.000 2.293 4 A HA 0.650 4.981 4.320 0.018 0.000 0.312 4 A C -0.412 177.113 177.584 -0.099 0.000 1.309 4 A CA -0.448 51.528 52.037 -0.102 0.000 0.839 4 A CB 0.544 19.525 19.000 -0.032 0.000 1.155 4 A HN 0.462 nan 8.150 nan 0.000 0.501 5 T N 2.986 117.432 114.554 -0.181 0.000 2.772 5 T HA 0.558 4.918 4.350 0.018 0.000 0.288 5 T C -0.741 173.840 174.700 -0.198 0.000 0.994 5 T CA 0.096 62.147 62.100 -0.083 0.000 0.951 5 T CB 0.070 68.934 68.868 -0.007 0.000 0.933 5 T HN 0.356 nan 8.240 nan 0.000 0.447 6 F N 2.451 122.425 119.950 0.040 0.000 2.422 6 F HA 0.618 5.157 4.527 0.020 0.000 0.333 6 F C 0.401 176.198 175.800 -0.004 0.000 1.095 6 F CA -1.218 56.797 58.000 0.024 0.000 1.038 6 F CB 1.162 40.149 39.000 -0.022 0.000 1.156 6 F HN 0.341 nan 8.300 nan 0.000 0.483 7 I N 3.389 124.059 120.570 0.167 0.000 2.411 7 I HA 0.388 4.568 4.170 0.018 0.000 0.284 7 I C -0.511 175.623 176.117 0.028 0.000 1.012 7 I CA -0.644 60.705 61.300 0.082 0.000 1.119 7 I CB 1.741 39.783 38.000 0.070 0.000 1.261 7 I HN 0.498 nan 8.210 nan 0.000 0.448 8 R N 6.778 127.280 120.500 0.004 0.000 2.343 8 R HA 0.536 4.887 4.340 0.018 0.000 0.320 8 R C -0.871 175.418 176.300 -0.018 0.000 0.956 8 R CA -0.670 55.408 56.100 -0.036 0.000 0.836 8 R CB 1.064 31.330 30.300 -0.057 0.000 1.151 8 R HN 0.603 nan 8.270 nan 0.000 0.450 9 R N 3.997 124.488 120.500 -0.016 0.000 2.320 9 R HA 0.197 4.547 4.340 0.018 0.000 0.319 9 R C -0.327 175.966 176.300 -0.012 0.000 0.969 9 R CA -0.604 55.490 56.100 -0.009 0.000 0.857 9 R CB 1.167 31.465 30.300 -0.003 0.000 1.160 9 R HN 0.738 nan 8.270 nan 0.000 0.491 10 K N 0.988 121.381 120.400 -0.013 0.000 3.423 10 K HA -0.180 4.150 4.320 0.018 0.000 0.306 10 K C 0.436 177.026 176.600 -0.017 0.000 1.331 10 K CA 0.703 56.982 56.287 -0.012 0.000 0.905 10 K CB -0.949 31.547 32.500 -0.008 0.000 1.332 10 K HN 1.134 nan 8.250 nan 0.000 0.473 11 G N 0.544 109.328 108.800 -0.027 0.000 2.132 11 G HA2 -0.263 3.707 3.960 0.018 0.000 0.234 11 G HA3 -0.263 3.707 3.960 0.018 0.000 0.234 11 G C -0.013 174.861 174.900 -0.043 0.000 0.989 11 G CA 0.330 45.408 45.100 -0.036 0.000 0.676 11 G HN 0.635 nan 8.290 nan 0.000 0.522 12 I N -2.560 117.984 120.570 -0.044 0.000 2.582 12 I HA 0.756 4.937 4.170 0.018 0.000 0.292 12 I C 0.058 176.122 176.117 -0.087 0.000 1.066 12 I CA -1.697 59.575 61.300 -0.047 0.000 1.053 12 I CB 1.736 39.734 38.000 -0.002 0.000 1.241 12 I HN -0.088 nan 8.210 nan 0.000 0.421 13 L N 5.441 126.547 121.223 -0.197 0.000 2.313 13 L HA 0.373 4.723 4.340 0.018 0.000 0.282 13 L C 0.868 177.663 176.870 -0.125 0.000 1.092 13 L CA 0.076 54.664 54.840 -0.419 0.000 0.831 13 L CB 0.744 42.060 42.059 -1.238 0.000 1.159 13 L HN 0.773 nan 8.230 nan 0.000 0.442 14 E N 1.080 121.309 120.200 0.047 0.000 2.306 14 E HA 0.099 4.460 4.350 0.018 0.000 0.201 14 E C 0.325 177.124 176.600 0.332 0.000 0.874 14 E CA 0.147 56.681 56.400 0.224 0.000 0.972 14 E CB 1.118 30.887 29.700 0.114 0.000 0.957 14 E HN 0.541 nan 8.360 nan 0.000 0.492 15 S N 0.077 115.932 115.700 0.260 0.000 2.661 15 S HA 0.599 5.080 4.470 0.018 0.000 0.285 15 S C -1.666 173.076 174.600 0.237 0.000 1.138 15 S CA -0.663 57.683 58.200 0.244 0.000 0.855 15 S CB 2.247 65.531 63.200 0.139 0.000 1.136 15 S HN -0.012 nan 8.310 nan 0.000 0.484 16 V N 1.903 121.883 119.914 0.111 0.000 2.851 16 V HA 0.478 4.609 4.120 0.018 0.000 0.290 16 V C -1.495 174.515 176.094 -0.140 0.000 1.330 16 V CA -0.365 61.889 62.300 -0.077 0.000 0.944 16 V CB 1.746 33.506 31.823 -0.105 0.000 1.090 16 V HN 1.003 nan 8.190 nan 0.000 0.436 17 E N 4.993 125.098 120.200 -0.158 0.000 2.204 17 E HA 0.684 5.045 4.350 0.018 0.000 0.276 17 E C -1.355 175.124 176.600 -0.201 0.000 0.974 17 E CA -0.679 55.629 56.400 -0.152 0.000 0.815 17 E CB 2.056 31.774 29.700 0.030 0.000 1.119 17 E HN 0.608 nan 8.360 nan 0.000 0.393 18 L N 2.076 123.135 121.223 -0.275 0.000 2.386 18 L HA 0.519 4.869 4.340 0.018 0.000 0.271 18 L C -0.641 176.202 176.870 -0.044 0.000 0.993 18 L CA -0.360 54.335 54.840 -0.242 0.000 0.819 18 L CB 2.439 44.240 42.059 -0.431 0.000 1.294 18 L HN 0.498 nan 8.230 nan 0.000 0.414 19 T N 0.907 115.509 114.554 0.080 0.000 2.956 19 T HA 0.620 4.981 4.350 0.018 0.000 0.312 19 T C 0.370 175.248 174.700 0.297 0.000 1.151 19 T CA 0.265 62.527 62.100 0.269 0.000 1.024 19 T CB 2.000 71.006 68.868 0.231 0.000 1.140 19 T HN 0.942 nan 8.240 nan 0.000 0.473 20 G N 2.225 111.228 108.800 0.340 0.000 2.475 20 G HA2 -0.215 3.756 3.960 0.018 0.000 0.209 20 G HA3 -0.215 3.756 3.960 0.018 0.000 0.209 20 G C 0.207 175.319 174.900 0.353 0.000 1.127 20 G CA 0.356 45.653 45.100 0.329 0.000 0.681 20 G HN 1.237 nan 8.290 nan 0.000 0.517 21 H N -1.365 117.742 119.070 0.061 0.000 2.815 21 H HA 0.479 5.050 4.556 0.024 0.000 0.389 21 H C 1.448 176.765 175.328 -0.019 0.000 1.585 21 H CA 0.632 56.639 56.048 -0.069 0.000 1.472 21 H CB 0.523 30.243 29.762 -0.071 0.000 1.519 21 H HN 1.960 nan 8.280 nan 0.000 0.603 22 A N -0.859 121.824 122.820 -0.228 0.000 3.608 22 A HA 0.010 4.341 4.320 0.018 0.000 0.226 22 A C 1.414 178.941 177.584 -0.095 0.000 1.035 22 A CA 0.773 52.680 52.037 -0.217 0.000 1.737 22 A CB -2.436 16.411 19.000 -0.254 0.000 0.870 22 A HN 2.353 nan 8.150 nan 0.000 0.781 23 G N -1.331 107.430 108.800 -0.065 0.000 2.916 23 G HA2 0.169 4.140 3.960 0.018 0.000 0.533 23 G HA3 0.169 4.140 3.960 0.018 0.000 0.533 23 G C 0.744 175.725 174.900 0.133 0.000 1.516 23 G CA 0.979 46.092 45.100 0.022 0.000 0.944 23 G HN 2.190 nan 8.290 nan 0.000 0.555 24 S N -1.266 114.548 115.700 0.189 0.000 2.559 24 S HA 0.489 4.970 4.470 0.018 0.000 0.226 24 S C 1.966 176.601 174.600 0.060 0.000 1.030 24 S CA 1.142 59.402 58.200 0.100 0.000 0.956 24 S CB 0.864 64.107 63.200 0.071 0.000 0.900 24 S HN 2.919 nan 8.310 nan 0.000 0.510 25 G N 1.357 110.191 108.800 0.058 0.000 2.142 25 G HA2 -0.225 3.745 3.960 0.018 0.000 0.225 25 G HA3 -0.225 3.745 3.960 0.018 0.000 0.225 25 G C 0.288 175.230 174.900 0.070 0.000 1.015 25 G CA 0.364 45.490 45.100 0.044 0.000 0.716 25 G HN 0.510 nan 8.290 nan 0.000 0.508 26 E N -1.844 118.408 120.200 0.086 0.000 2.400 26 E HA 0.244 4.605 4.350 0.018 0.000 0.195 26 E C 1.146 177.864 176.600 0.197 0.000 1.012 26 E CA 0.486 56.954 56.400 0.113 0.000 0.875 26 E CB 0.149 29.906 29.700 0.096 0.000 0.859 26 E HN 0.866 nan 8.360 nan 0.000 0.498 27 Y N -1.871 118.434 120.300 0.009 0.000 2.761 27 Y HA -0.423 4.137 4.550 0.017 0.000 0.473 27 Y C 1.445 177.347 175.900 0.003 0.000 1.216 27 Y CA 1.961 60.064 58.100 0.005 0.000 2.645 27 Y CB -1.494 36.979 38.460 0.022 0.000 1.109 27 Y HN 0.150 nan 8.280 nan 0.000 0.585 28 G N 0.124 109.094 108.800 0.284 0.000 2.480 28 G HA2 -0.304 3.667 3.960 0.018 0.000 0.216 28 G HA3 -0.304 3.667 3.960 0.018 0.000 0.216 28 G C 1.251 176.100 174.900 -0.084 0.000 1.200 28 G CA 1.271 46.509 45.100 0.230 0.000 0.782 28 G HN 0.561 nan 8.290 nan 0.000 0.554 29 F N 2.280 121.896 119.950 -0.557 0.000 2.069 29 F HA -0.078 4.457 4.527 0.014 0.000 0.298 29 F C 2.307 177.820 175.800 -0.479 0.000 1.113 29 F CA 1.893 59.279 58.000 -1.024 0.000 1.214 29 F CB -0.422 38.074 39.000 -0.841 0.000 0.978 29 F HN 0.120 nan 8.300 nan 0.000 0.474 30 D N 0.664 120.844 120.400 -0.367 0.000 2.158 30 D HA -0.220 4.431 4.640 0.018 0.000 0.197 30 D C 2.310 178.391 176.300 -0.365 0.000 0.995 30 D CA 2.094 55.867 54.000 -0.378 0.000 0.846 30 D CB -0.700 39.975 40.800 -0.208 0.000 0.941 30 D HN 0.566 nan 8.370 nan 0.000 0.456 31 I N -1.493 118.862 120.570 -0.358 0.000 2.286 31 I HA -0.197 3.984 4.170 0.018 0.000 0.248 31 I C 2.074 178.065 176.117 -0.209 0.000 1.115 31 I CA 0.857 61.985 61.300 -0.287 0.000 1.392 31 I CB -0.639 37.181 38.000 -0.300 0.000 1.065 31 I HN -0.161 nan 8.210 nan 0.000 0.418 32 V N 0.939 120.717 119.914 -0.227 0.000 2.453 32 V HA -0.218 3.913 4.120 0.018 0.000 0.247 32 V C 2.785 178.741 176.094 -0.230 0.000 1.048 32 V CA 1.789 63.995 62.300 -0.157 0.000 1.049 32 V CB -0.760 31.029 31.823 -0.058 0.000 0.672 32 V HN 0.641 nan 8.190 nan 0.000 0.457 33 C N 0.657 119.714 119.300 -0.405 0.000 2.429 33 C HA -0.055 4.416 4.460 0.018 0.000 0.277 33 C C 3.092 177.992 174.990 -0.149 0.000 1.262 33 C CA 0.843 59.662 59.018 -0.332 0.000 1.733 33 C CB -1.304 26.154 27.740 -0.472 0.000 2.010 33 C HN 0.613 nan 8.230 nan 0.000 0.483 34 A N 0.195 122.922 122.820 -0.155 0.000 2.067 34 A HA 0.199 4.530 4.320 0.018 0.000 0.219 34 A C 2.268 179.819 177.584 -0.055 0.000 1.158 34 A CA 1.709 53.692 52.037 -0.089 0.000 0.661 34 A CB -0.540 18.398 19.000 -0.103 0.000 0.801 34 A HN 0.566 nan 8.150 nan 0.000 0.452 35 A N -0.205 122.574 122.820 -0.068 0.000 1.930 35 A HA 0.107 4.438 4.320 0.018 0.000 0.215 35 A C 2.277 179.856 177.584 -0.008 0.000 1.176 35 A CA 1.697 53.713 52.037 -0.034 0.000 0.632 35 A CB -0.867 18.110 19.000 -0.038 0.000 0.819 35 A HN 1.122 nan 8.150 nan 0.000 0.445 36 V N -3.118 116.785 119.914 -0.019 0.000 2.535 36 V HA -0.042 4.089 4.120 0.018 0.000 0.246 36 V C 2.054 178.180 176.094 0.053 0.000 1.045 36 V CA 2.364 64.668 62.300 0.006 0.000 1.058 36 V CB -0.666 31.135 31.823 -0.038 0.000 0.689 36 V HN 0.298 nan 8.190 nan 0.000 0.461 37 S N 0.859 116.586 115.700 0.045 0.000 2.382 37 S HA -0.162 4.319 4.470 0.018 0.000 0.228 37 S C 1.959 176.597 174.600 0.062 0.000 1.027 37 S CA 2.170 60.419 58.200 0.082 0.000 0.991 37 S CB -0.583 62.673 63.200 0.093 0.000 0.823 37 S HN 0.816 nan 8.310 nan 0.000 0.469 38 T N 2.784 117.366 114.554 0.047 0.000 2.737 38 T HA 0.041 4.402 4.350 0.018 0.000 0.265 38 T C 1.773 176.524 174.700 0.084 0.000 1.038 38 T CA 0.932 63.058 62.100 0.043 0.000 1.144 38 T CB -0.431 68.453 68.868 0.027 0.000 0.866 38 T HN 0.252 nan 8.240 nan 0.000 0.434 39 L N 0.894 122.206 121.223 0.148 0.000 2.042 39 L HA -0.156 4.195 4.340 0.018 0.000 0.210 39 L C 2.880 179.959 176.870 0.348 0.000 1.076 39 L CA 1.139 56.156 54.840 0.295 0.000 0.749 39 L CB -0.676 41.578 42.059 0.325 0.000 0.893 39 L HN 0.264 nan 8.230 nan 0.000 0.432 40 S N -0.652 115.228 115.700 0.300 0.000 2.348 40 S HA -0.159 4.322 4.470 0.018 0.000 0.221 40 S C 1.950 176.455 174.600 -0.159 0.000 1.033 40 S CA 1.276 59.457 58.200 -0.032 0.000 1.010 40 S CB -0.182 63.031 63.200 0.021 0.000 0.891 40 S HN 0.261 nan 8.310 nan 0.000 0.442 41 M N 1.682 121.247 119.600 -0.057 0.000 2.229 41 M HA 0.020 4.510 4.480 0.018 0.000 0.264 41 M C 1.798 178.049 176.300 -0.082 0.000 1.063 41 M CA 1.012 56.269 55.300 -0.070 0.000 1.114 41 M CB -1.661 30.922 32.600 -0.028 0.000 1.387 41 M HN 0.253 nan 8.290 nan 0.000 0.420 42 N N 0.342 119.011 118.700 -0.051 0.000 2.396 42 N HA -0.112 4.639 4.740 0.018 0.000 0.180 42 N C 1.421 176.877 175.510 -0.090 0.000 1.028 42 N CA 0.490 53.515 53.050 -0.041 0.000 0.893 42 N CB 0.035 38.529 38.487 0.011 0.000 0.967 42 N HN 0.171 nan 8.380 nan 0.000 0.440 43 L N -0.233 120.879 121.223 -0.185 0.000 2.072 43 L HA 0.023 4.374 4.340 0.018 0.000 0.205 43 L C 1.772 178.471 176.870 -0.284 0.000 1.079 43 L CA 1.333 55.990 54.840 -0.304 0.000 0.752 43 L CB -0.620 41.015 42.059 -0.707 0.000 0.906 43 L HN -0.008 nan 8.230 nan 0.000 0.436 44 V N 0.730 120.484 119.914 -0.266 0.000 2.358 44 V HA -0.247 3.884 4.120 0.018 0.000 0.246 44 V C 2.362 178.373 176.094 -0.138 0.000 1.047 44 V CA 1.932 64.107 62.300 -0.208 0.000 1.035 44 V CB -0.968 30.749 31.823 -0.177 0.000 0.658 44 V HN 0.539 nan 8.190 nan 0.000 0.452 45 N N 0.990 119.626 118.700 -0.106 0.000 2.135 45 N HA -0.073 4.678 4.740 0.018 0.000 0.186 45 N C 1.979 177.451 175.510 -0.064 0.000 1.027 45 N CA 1.602 54.609 53.050 -0.072 0.000 0.849 45 N CB -0.594 37.861 38.487 -0.053 0.000 1.002 45 N HN 0.463 nan 8.380 nan 0.000 0.425 46 A N 1.951 124.732 122.820 -0.066 0.000 1.908 46 A HA -0.090 4.241 4.320 0.018 0.000 0.218 46 A C 2.439 179.990 177.584 -0.055 0.000 1.181 46 A CA 1.032 53.040 52.037 -0.049 0.000 0.627 46 A CB -0.864 18.112 19.000 -0.040 0.000 0.818 46 A HN 0.186 nan 8.150 nan 0.000 0.445 47 L N -1.091 120.080 121.223 -0.087 0.000 1.994 47 L HA -0.200 4.151 4.340 0.018 0.000 0.208 47 L C 2.681 179.513 176.870 -0.062 0.000 1.071 47 L CA 1.889 56.678 54.840 -0.086 0.000 0.745 47 L CB -0.427 41.547 42.059 -0.142 0.000 0.892 47 L HN 0.505 nan 8.230 nan 0.000 0.431 48 E N -0.573 119.587 120.200 -0.067 0.000 2.347 48 E HA -0.123 4.237 4.350 0.018 0.000 0.196 48 E C 1.649 178.228 176.600 -0.036 0.000 1.008 48 E CA 0.857 57.228 56.400 -0.050 0.000 0.852 48 E CB 0.227 29.895 29.700 -0.054 0.000 0.783 48 E HN 0.262 nan 8.360 nan 0.000 0.505 49 V N -0.535 119.358 119.914 -0.035 0.000 3.048 49 V HA 0.072 4.203 4.120 0.018 0.000 0.241 49 V C 1.778 177.861 176.094 -0.018 0.000 1.129 49 V CA 0.618 62.903 62.300 -0.025 0.000 1.128 49 V CB 0.064 31.873 31.823 -0.024 0.000 0.849 49 V HN 0.212 nan 8.190 nan 0.000 0.475 50 L N -0.208 121.003 121.223 -0.019 0.000 2.556 50 L HA 0.418 4.769 4.340 0.018 0.000 0.226 50 L C 1.827 178.692 176.870 -0.008 0.000 1.089 50 L CA 0.920 55.753 54.840 -0.011 0.000 0.864 50 L CB -0.010 42.044 42.059 -0.009 0.000 1.067 50 L HN 0.272 nan 8.230 nan 0.000 0.477 51 A N -1.450 121.362 122.820 -0.014 0.000 2.545 51 A HA 0.133 4.464 4.320 0.018 0.000 0.263 51 A C 0.299 177.878 177.584 -0.010 0.000 1.202 51 A CA -0.183 51.849 52.037 -0.008 0.000 0.959 51 A CB 0.120 19.115 19.000 -0.008 0.000 1.124 51 A HN 0.263 nan 8.150 nan 0.000 0.543 52 D N -0.591 119.801 120.400 -0.014 0.000 2.886 52 D HA -0.201 4.450 4.640 0.018 0.000 0.221 52 D C -0.554 175.736 176.300 -0.015 0.000 1.227 52 D CA 0.981 54.972 54.000 -0.014 0.000 0.746 52 D CB -1.558 39.237 40.800 -0.008 0.000 0.935 52 D HN 0.408 nan 8.370 nan 0.000 0.399 53 C N 2.757 122.041 119.300 -0.026 0.000 2.478 53 C HA 0.547 5.018 4.460 0.018 0.000 0.334 53 C C 0.039 175.004 174.990 -0.042 0.000 1.106 53 C CA -0.398 58.603 59.018 -0.028 0.000 1.363 53 C CB 0.497 28.218 27.740 -0.032 0.000 1.941 53 C HN 0.458 nan 8.230 nan 0.000 0.436 54 T N 6.076 120.610 114.554 -0.033 0.000 2.794 54 T HA 0.346 4.707 4.350 0.018 0.000 0.304 54 T C 0.505 175.178 174.700 -0.044 0.000 0.973 54 T CA -0.183 61.893 62.100 -0.041 0.000 0.972 54 T CB 0.133 68.982 68.868 -0.032 0.000 0.952 54 T HN 0.946 nan 8.240 nan 0.000 0.509 55 V N 1.564 121.439 119.914 -0.065 0.000 3.133 55 V HA 0.537 4.667 4.120 0.018 0.000 0.305 55 V C 0.652 176.711 176.094 -0.057 0.000 1.084 55 V CA -0.845 61.416 62.300 -0.066 0.000 1.089 55 V CB 1.384 33.136 31.823 -0.117 0.000 1.073 55 V HN 0.682 nan 8.190 nan 0.000 0.477 56 S N 2.951 118.627 115.700 -0.040 0.000 2.416 56 S HA 0.529 5.010 4.470 0.018 0.000 0.287 56 S C -0.717 173.855 174.600 -0.046 0.000 1.139 56 S CA -0.538 57.635 58.200 -0.044 0.000 1.058 56 S CB -0.288 62.898 63.200 -0.024 0.000 0.967 56 S HN 0.939 nan 8.310 nan 0.000 0.495 57 L N 4.694 125.887 121.223 -0.051 0.000 2.342 57 L HA 0.671 5.022 4.340 0.018 0.000 0.271 57 L C -0.680 176.176 176.870 -0.023 0.000 1.008 57 L CA -0.093 54.714 54.840 -0.054 0.000 0.818 57 L CB 1.949 43.969 42.059 -0.066 0.000 1.296 57 L HN 0.764 nan 8.230 nan 0.000 0.427 58 Q N 4.574 124.364 119.800 -0.017 0.000 2.309 58 Q HA 0.550 4.900 4.340 0.018 0.000 0.254 58 Q C -1.880 174.144 176.000 0.040 0.000 0.938 58 Q CA -0.324 55.507 55.803 0.047 0.000 0.789 58 Q CB 1.493 30.314 28.738 0.138 0.000 1.313 58 Q HN 0.794 nan 8.270 nan 0.000 0.438 59 M N 2.299 121.936 119.600 0.061 0.000 2.644 59 M HA 0.603 5.093 4.480 0.018 0.000 0.304 59 M C -1.514 174.850 176.300 0.107 0.000 1.215 59 M CA -0.585 54.756 55.300 0.068 0.000 0.871 59 M CB 2.488 35.104 32.600 0.027 0.000 1.740 59 M HN 0.720 nan 8.290 nan 0.000 0.464 60 D N -0.848 119.622 120.400 0.116 0.000 2.951 60 D HA 0.097 4.747 4.640 0.018 0.000 0.262 60 D C -1.516 174.839 176.300 0.091 0.000 1.110 60 D CA -0.665 53.402 54.000 0.112 0.000 0.724 60 D CB 0.757 41.647 40.800 0.149 0.000 1.516 60 D HN 0.657 nan 8.370 nan 0.000 0.447 61 E N 0.613 120.856 120.200 0.071 0.000 2.585 61 E HA 0.199 4.559 4.350 0.018 0.000 0.206 61 E C -0.621 176.037 176.600 0.097 0.000 1.007 61 E CA -0.610 55.800 56.400 0.018 0.000 1.028 61 E CB 0.311 30.001 29.700 -0.018 0.000 1.087 61 E HN 0.330 nan 8.360 nan 0.000 0.455 62 F N 2.287 122.238 119.950 0.001 0.000 2.456 62 F HA 0.105 4.630 4.527 -0.002 0.000 0.358 62 F C 0.640 176.446 175.800 0.010 0.000 1.095 62 F CA -0.974 57.028 58.000 0.004 0.000 1.216 62 F CB 0.451 39.455 39.000 0.007 0.000 1.125 62 F HN 0.055 nan 8.300 nan 0.000 0.549 63 D N 4.710 124.662 120.400 -0.747 0.000 2.740 63 D HA -0.148 4.503 4.640 0.018 0.000 0.231 63 D C 0.827 176.961 176.300 -0.276 0.000 1.194 63 D CA 1.625 55.236 54.000 -0.650 0.000 0.673 63 D CB -1.070 39.117 40.800 -1.022 0.000 0.995 63 D HN 1.320 nan 8.370 nan 0.000 0.411 64 G N -0.387 108.328 108.800 -0.142 0.000 2.157 64 G HA2 0.133 4.104 3.960 0.018 0.000 0.248 64 G HA3 0.133 4.104 3.960 0.018 0.000 0.248 64 G C 1.154 176.030 174.900 -0.040 0.000 0.979 64 G CA 0.515 45.587 45.100 -0.046 0.000 0.650 64 G HN 1.794 nan 8.290 nan 0.000 0.529 65 G N -1.293 107.480 108.800 -0.046 0.000 3.016 65 G HA2 0.245 4.216 3.960 0.018 0.000 0.518 65 G HA3 0.245 4.216 3.960 0.018 0.000 0.518 65 G C -0.403 174.613 174.900 0.193 0.000 1.586 65 G CA 0.420 45.506 45.100 -0.023 0.000 1.051 65 G HN 2.039 nan 8.290 nan 0.000 0.572 66 Y N 0.420 120.792 120.300 0.121 0.000 2.609 66 Y HA 0.756 5.315 4.550 0.015 0.000 0.336 66 Y C -0.434 175.591 175.900 0.207 0.000 1.129 66 Y CA -0.903 57.316 58.100 0.197 0.000 1.040 66 Y CB 1.915 40.444 38.460 0.116 0.000 1.310 66 Y HN 1.126 nan 8.280 nan 0.000 0.460 67 M N 5.650 124.854 119.600 -0.660 0.000 2.325 67 M HA 0.387 4.878 4.480 0.018 0.000 0.285 67 M C -2.412 173.459 176.300 -0.715 0.000 1.119 67 M CA -0.524 54.478 55.300 -0.497 0.000 0.959 67 M CB 1.758 34.263 32.600 -0.159 0.000 1.737 67 M HN 0.757 nan 8.290 nan 0.000 0.486 68 K N 5.833 125.949 120.400 -0.473 0.000 2.545 68 K HA 0.565 4.895 4.320 0.018 0.000 0.252 68 K C -1.866 174.644 176.600 -0.150 0.000 0.948 68 K CA -0.457 55.657 56.287 -0.289 0.000 0.827 68 K CB 1.317 33.737 32.500 -0.133 0.000 1.128 68 K HN 0.784 nan 8.250 nan 0.000 0.429 69 I N 3.648 124.134 120.570 -0.139 0.000 2.337 69 I HA 0.171 4.352 4.170 0.018 0.000 0.285 69 I C -0.285 175.809 176.117 -0.038 0.000 1.041 69 I CA -0.501 60.715 61.300 -0.140 0.000 1.199 69 I CB 1.038 38.879 38.000 -0.265 0.000 1.370 69 I HN 0.455 nan 8.210 nan 0.000 0.470 70 D N 6.226 126.626 120.400 -0.001 0.000 2.185 70 D HA 0.453 5.104 4.640 0.018 0.000 0.247 70 D C 0.203 176.560 176.300 0.096 0.000 1.027 70 D CA -0.298 53.753 54.000 0.086 0.000 0.861 70 D CB 2.447 43.323 40.800 0.126 0.000 1.202 70 D HN 0.419 nan 8.370 nan 0.000 0.453 71 L N 1.976 123.291 121.223 0.153 0.000 3.086 71 L HA 0.021 4.372 4.340 0.018 0.000 0.274 71 L C 1.990 178.951 176.870 0.151 0.000 1.184 71 L CA -0.021 54.907 54.840 0.145 0.000 1.002 71 L CB 0.394 42.560 42.059 0.177 0.000 1.383 71 L HN 0.315 nan 8.230 nan 0.000 0.582 72 S N -0.581 115.213 115.700 0.156 0.000 2.500 72 S HA -0.136 4.345 4.470 0.018 0.000 0.239 72 S C 1.341 175.931 174.600 -0.016 0.000 0.989 72 S CA 1.053 59.283 58.200 0.050 0.000 0.951 72 S CB -0.303 62.883 63.200 -0.023 0.000 0.759 72 S HN 0.506 nan 8.310 nan 0.000 0.523 73 Y N 0.649 120.968 120.300 0.031 0.000 2.444 73 Y HA 0.510 5.071 4.550 0.019 0.000 0.249 73 Y C 0.600 176.512 175.900 0.020 0.000 1.134 73 Y CA -1.009 57.104 58.100 0.023 0.000 1.261 73 Y CB 0.265 38.736 38.460 0.018 0.000 1.143 73 Y HN 0.221 nan 8.280 nan 0.000 0.523 74 I N 0.788 121.460 120.570 0.171 0.000 2.337 74 I HA 0.030 4.210 4.170 0.018 0.000 0.291 74 I C 0.797 176.958 176.117 0.073 0.000 1.046 74 I CA 0.092 61.453 61.300 0.102 0.000 1.324 74 I CB 1.098 39.145 38.000 0.078 0.000 1.409 74 I HN -0.068 nan 8.210 nan 0.000 0.494 75 T N 5.077 119.666 114.554 0.058 0.000 3.591 75 T HA 0.137 4.498 4.350 0.018 0.000 0.232 75 T C 0.562 175.284 174.700 0.036 0.000 1.116 75 T CA 0.212 62.338 62.100 0.043 0.000 1.063 75 T CB -0.781 68.109 68.868 0.036 0.000 1.227 75 T HN 0.714 nan 8.240 nan 0.000 0.685 76 N N 0.789 119.513 118.700 0.040 0.000 1.885 76 N HA 0.060 4.811 4.740 0.018 0.000 0.229 76 N C 1.483 177.020 175.510 0.045 0.000 1.411 76 N CA 0.229 53.300 53.050 0.034 0.000 0.790 76 N CB 0.214 38.718 38.487 0.027 0.000 1.064 76 N HN 0.440 nan 8.380 nan 0.000 0.492 77 K N -0.253 120.182 120.400 0.058 0.000 2.293 77 K HA -0.039 4.292 4.320 0.018 0.000 0.204 77 K C 0.751 177.403 176.600 0.086 0.000 1.045 77 K CA 1.919 58.256 56.287 0.084 0.000 0.933 77 K CB -0.245 32.311 32.500 0.094 0.000 0.736 77 K HN -0.012 nan 8.250 nan 0.000 0.463 78 S N 0.771 116.506 115.700 0.060 0.000 2.528 78 S HA -0.032 4.449 4.470 0.018 0.000 0.219 78 S C 0.180 174.808 174.600 0.046 0.000 0.985 78 S CA -0.281 57.949 58.200 0.050 0.000 0.914 78 S CB -0.211 63.010 63.200 0.034 0.000 0.776 78 S HN 0.362 nan 8.310 nan 0.000 0.526 79 D N 2.433 122.860 120.400 0.045 0.000 2.648 79 D HA -0.100 4.550 4.640 0.018 0.000 0.229 79 D C 1.117 177.442 176.300 0.041 0.000 1.119 79 D CA 0.397 54.419 54.000 0.037 0.000 0.850 79 D CB 0.521 41.341 40.800 0.033 0.000 1.169 79 D HN 0.343 nan 8.370 nan 0.000 0.489 80 E N 3.205 123.424 120.200 0.032 0.000 2.097 80 E HA -0.242 4.119 4.350 0.018 0.000 0.196 80 E C 1.437 178.059 176.600 0.037 0.000 1.000 80 E CA 1.275 57.694 56.400 0.032 0.000 0.804 80 E CB 0.267 29.981 29.700 0.022 0.000 0.740 80 E HN 0.443 nan 8.360 nan 0.000 0.454 81 K N -0.094 120.326 120.400 0.032 0.000 2.057 81 K HA -0.102 4.229 4.320 0.018 0.000 0.206 81 K C 2.221 178.847 176.600 0.043 0.000 1.050 81 K CA 1.275 57.581 56.287 0.031 0.000 0.935 81 K CB -0.076 32.435 32.500 0.019 0.000 0.715 81 K HN 0.027 nan 8.250 nan 0.000 0.439 82 V N 1.979 121.921 119.914 0.047 0.000 2.219 82 V HA -0.283 3.848 4.120 0.018 0.000 0.248 82 V C 2.420 178.593 176.094 0.131 0.000 1.053 82 V CA 1.769 64.108 62.300 0.065 0.000 1.009 82 V CB -0.501 31.363 31.823 0.069 0.000 0.636 82 V HN 0.347 nan 8.190 nan 0.000 0.445 83 Q N -0.873 119.009 119.800 0.136 0.000 2.170 83 Q HA -0.179 4.172 4.340 0.018 0.000 0.203 83 Q C 2.133 178.222 176.000 0.147 0.000 0.976 83 Q CA 1.478 57.379 55.803 0.163 0.000 0.858 83 Q CB -0.609 28.184 28.738 0.092 0.000 0.907 83 Q HN 0.582 nan 8.270 nan 0.000 0.433 84 L N 0.233 121.517 121.223 0.103 0.000 2.005 84 L HA -0.129 4.221 4.340 0.018 0.000 0.207 84 L C 2.162 179.102 176.870 0.117 0.000 1.072 84 L CA 1.429 56.319 54.840 0.084 0.000 0.744 84 L CB -0.614 41.478 42.059 0.055 0.000 0.895 84 L HN 0.138 nan 8.230 nan 0.000 0.433 85 L N -1.599 119.694 121.223 0.116 0.000 2.079 85 L HA -0.273 4.077 4.340 0.018 0.000 0.210 85 L C 2.497 179.509 176.870 0.236 0.000 1.081 85 L CA 1.659 56.572 54.840 0.122 0.000 0.752 85 L CB -0.608 41.481 42.059 0.050 0.000 0.896 85 L HN 0.317 nan 8.230 nan 0.000 0.433 86 F N 0.411 120.414 119.950 0.089 0.000 2.163 86 F HA -0.179 4.359 4.527 0.018 0.000 0.297 86 F C 2.680 178.576 175.800 0.161 0.000 1.094 86 F CA 0.659 58.749 58.000 0.150 0.000 1.290 86 F CB 0.250 39.316 39.000 0.110 0.000 1.017 86 F HN 0.073 nan 8.300 nan 0.000 0.483 87 E N 0.501 120.855 120.200 0.257 0.000 2.106 87 E HA -0.195 4.166 4.350 0.018 0.000 0.192 87 E C 2.244 178.885 176.600 0.069 0.000 0.984 87 E CA 1.031 57.470 56.400 0.065 0.000 0.806 87 E CB -0.431 29.276 29.700 0.011 0.000 0.750 87 E HN 0.447 nan 8.360 nan 0.000 0.458 88 A N 0.833 123.729 122.820 0.127 0.000 1.972 88 A HA -0.161 4.169 4.320 0.018 0.000 0.219 88 A C 1.974 179.640 177.584 0.137 0.000 1.169 88 A CA 0.941 53.036 52.037 0.097 0.000 0.635 88 A CB -0.660 18.401 19.000 0.102 0.000 0.810 88 A HN 0.269 nan 8.150 nan 0.000 0.446 89 F N 0.177 120.195 119.950 0.112 0.000 2.146 89 F HA -0.077 4.461 4.527 0.017 0.000 0.298 89 F C 1.831 177.708 175.800 0.128 0.000 1.096 89 F CA 1.430 59.526 58.000 0.159 0.000 1.275 89 F CB -0.308 38.860 39.000 0.279 0.000 1.008 89 F HN 0.192 nan 8.300 nan 0.000 0.480 90 L N -0.316 120.832 121.223 -0.124 0.000 1.994 90 L HA -0.201 4.150 4.340 0.018 0.000 0.208 90 L C 2.477 179.118 176.870 -0.381 0.000 1.071 90 L CA 1.434 55.922 54.840 -0.587 0.000 0.745 90 L CB -0.704 40.920 42.059 -0.726 0.000 0.892 90 L HN 0.312 nan 8.230 nan 0.000 0.431 91 L N 0.195 121.287 121.223 -0.218 0.000 2.137 91 L HA -0.167 4.184 4.340 0.018 0.000 0.213 91 L C 2.129 178.920 176.870 -0.132 0.000 1.085 91 L CA 2.223 56.976 54.840 -0.145 0.000 0.760 91 L CB -1.156 40.856 42.059 -0.079 0.000 0.893 91 L HN 0.267 nan 8.230 nan 0.000 0.434 92 G N -0.765 107.947 108.800 -0.148 0.000 2.424 92 G HA2 -0.216 3.755 3.960 0.018 0.000 0.214 92 G HA3 -0.216 3.755 3.960 0.018 0.000 0.214 92 G C 1.488 176.290 174.900 -0.163 0.000 1.202 92 G CA 0.745 45.768 45.100 -0.128 0.000 0.793 92 G HN 0.347 nan 8.290 nan 0.000 0.534 93 I N 1.520 121.921 120.570 -0.281 0.000 2.335 93 I HA -0.139 4.041 4.170 0.018 0.000 0.251 93 I C 2.965 179.030 176.117 -0.088 0.000 1.129 93 I CA 1.357 62.545 61.300 -0.186 0.000 1.402 93 I CB -0.590 37.318 38.000 -0.153 0.000 1.069 93 I HN 0.096 nan 8.210 nan 0.000 0.424 94 T N 0.367 114.849 114.554 -0.120 0.000 2.643 94 T HA -0.197 4.164 4.350 0.018 0.000 0.264 94 T C 1.631 176.300 174.700 -0.052 0.000 1.045 94 T CA 2.104 64.154 62.100 -0.083 0.000 1.155 94 T CB -0.569 68.227 68.868 -0.120 0.000 0.863 94 T HN 0.479 nan 8.240 nan 0.000 0.420 95 N N 0.845 119.511 118.700 -0.057 0.000 2.289 95 N HA 0.019 4.770 4.740 0.018 0.000 0.184 95 N C 1.794 177.293 175.510 -0.019 0.000 1.016 95 N CA 0.606 53.635 53.050 -0.035 0.000 0.872 95 N CB -0.261 38.205 38.487 -0.035 0.000 0.973 95 N HN 0.256 nan 8.380 nan 0.000 0.433 96 L N 0.367 121.578 121.223 -0.021 0.000 2.141 96 L HA -0.060 4.291 4.340 0.018 0.000 0.209 96 L C 2.414 179.296 176.870 0.019 0.000 1.094 96 L CA 0.603 55.443 54.840 -0.000 0.000 0.763 96 L CB -0.248 41.805 42.059 -0.009 0.000 0.908 96 L HN 0.260 nan 8.230 nan 0.000 0.437 97 A N -0.597 122.230 122.820 0.012 0.000 1.903 97 A HA -0.171 4.160 4.320 0.018 0.000 0.213 97 A C 2.133 179.724 177.584 0.013 0.000 1.185 97 A CA 1.209 53.261 52.037 0.026 0.000 0.628 97 A CB -0.268 18.749 19.000 0.028 0.000 0.830 97 A HN 0.301 nan 8.150 nan 0.000 0.446 98 E N 0.506 120.705 120.200 -0.001 0.000 2.204 98 E HA -0.108 4.253 4.350 0.018 0.000 0.194 98 E C 1.562 178.159 176.600 -0.006 0.000 0.989 98 E CA 1.549 57.945 56.400 -0.007 0.000 0.824 98 E CB -0.347 29.344 29.700 -0.014 0.000 0.756 98 E HN 0.667 nan 8.360 nan 0.000 0.477 99 N N -1.198 117.502 118.700 0.000 0.000 2.305 99 N HA 0.047 4.798 4.740 0.018 0.000 0.179 99 N C -0.386 175.126 175.510 0.004 0.000 1.019 99 N CA 1.018 54.070 53.050 0.003 0.000 0.869 99 N CB 0.490 38.983 38.487 0.010 0.000 1.000 99 N HN -0.076 nan 8.380 nan 0.000 0.431 100 S N 0.815 116.526 115.700 0.019 0.000 2.062 100 S HA 0.248 4.729 4.470 0.018 0.000 0.163 100 S C -2.258 172.339 174.600 -0.005 0.000 1.612 100 S CA -1.054 57.152 58.200 0.009 0.000 1.251 100 S CB 1.237 64.504 63.200 0.113 0.000 1.174 100 S HN 0.208 nan 8.310 nan 0.000 0.428 101 P HA -0.141 nan 4.420 nan 0.000 0.230 101 P C 1.187 178.452 177.300 -0.058 0.000 1.158 101 P CA 0.890 63.976 63.100 -0.023 0.000 0.769 101 P CB 0.250 31.934 31.700 -0.027 0.000 0.807 102 E N -0.471 119.616 120.200 -0.188 0.000 2.216 102 E HA -0.105 4.256 4.350 0.018 0.000 0.192 102 E C 1.124 177.605 176.600 -0.199 0.000 0.988 102 E CA 1.042 57.254 56.400 -0.313 0.000 0.834 102 E CB -0.803 28.525 29.700 -0.619 0.000 0.772 102 E HN 0.248 nan 8.360 nan 0.000 0.479 103 F N 0.765 120.794 119.950 0.132 0.000 2.680 103 F HA 0.250 4.790 4.527 0.022 0.000 0.290 103 F C 0.927 176.856 175.800 0.215 0.000 1.114 103 F CA -0.410 57.739 58.000 0.248 0.000 1.333 103 F CB 0.494 39.717 39.000 0.372 0.000 1.091 103 F HN -0.266 nan 8.300 nan 0.000 0.606 104 V N 0.003 120.086 119.914 0.281 0.000 2.769 104 V HA 0.656 4.787 4.120 0.018 0.000 0.312 104 V C -0.520 175.639 176.094 0.109 0.000 1.061 104 V CA -0.688 61.719 62.300 0.178 0.000 0.931 104 V CB 1.900 33.801 31.823 0.129 0.000 1.010 104 V HN 0.086 nan 8.190 nan 0.000 0.433 105 T N 2.051 116.662 114.554 0.094 0.000 2.991 105 T HA 0.755 5.116 4.350 0.018 0.000 0.303 105 T C -0.434 174.311 174.700 0.075 0.000 1.015 105 T CA -0.396 61.747 62.100 0.072 0.000 1.007 105 T CB 1.720 70.629 68.868 0.068 0.000 1.034 105 T HN 1.028 nan 8.240 nan 0.000 0.446 106 A N 3.337 126.204 122.820 0.079 0.000 2.317 106 A HA 0.857 5.188 4.320 0.018 0.000 0.327 106 A C -0.485 177.170 177.584 0.118 0.000 1.178 106 A CA -0.828 51.285 52.037 0.126 0.000 0.817 106 A CB 0.847 19.935 19.000 0.147 0.000 1.189 106 A HN 0.536 nan 8.150 nan 0.000 0.489 107 K N 1.846 122.338 120.400 0.154 0.000 2.427 107 K HA 0.582 4.913 4.320 0.018 0.000 0.252 107 K C -1.510 175.195 176.600 0.175 0.000 0.931 107 K CA -0.190 56.168 56.287 0.120 0.000 0.793 107 K CB 2.075 34.623 32.500 0.080 0.000 1.211 107 K HN 0.650 nan 8.250 nan 0.000 0.426 108 I N 2.791 123.434 120.570 0.121 0.000 2.448 108 I HA 0.306 4.487 4.170 0.018 0.000 0.281 108 I C -0.037 176.121 176.117 0.069 0.000 1.027 108 I CA -0.534 60.840 61.300 0.124 0.000 1.111 108 I CB 1.576 39.608 38.000 0.054 0.000 1.236 108 I HN 0.339 nan 8.210 nan 0.000 0.452 109 M N 5.768 125.410 119.600 0.070 0.000 2.180 109 M HA 0.414 4.905 4.480 0.018 0.000 0.358 109 M C -0.714 175.604 176.300 0.031 0.000 1.233 109 M CA 0.396 55.722 55.300 0.043 0.000 1.114 109 M CB 1.188 33.813 32.600 0.042 0.000 1.594 109 M HN 0.537 nan 8.290 nan 0.000 0.467 110 T N 5.294 119.858 114.554 0.015 0.000 2.918 110 T HA 0.658 5.019 4.350 0.018 0.000 0.286 110 T C -0.631 174.071 174.700 0.004 0.000 1.026 110 T CA -0.731 61.372 62.100 0.004 0.000 1.031 110 T CB 1.910 70.774 68.868 -0.006 0.000 1.046 110 T HN 0.760 nan 8.240 nan 0.000 0.479 111 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 111 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 111 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 111 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481