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 2q2h_1_A DATA FIRST_RESID -6 DATA SEQUENCE QPTAANXXSG EISYADFEKV DIRVGTIVEA VPFPEARKPA IKVKIDFGPE DATA SEQUENCE IGIKKSSAQI TVHYTPESLV GRQVLGVVNF PPRQIGPFRS EVLTLGFADA DATA SEQUENCE NGDIVLAAVE RPVPNGEKMC 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 -6 Q HA 0.000 nan 4.340 nan 0.000 0.214 -6 Q C 0.000 176.002 176.000 0.003 0.000 1.003 -6 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 -6 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 -5 P HA 0.286 nan 4.420 nan 0.000 0.267 -5 P C -0.585 176.718 177.300 0.004 0.000 1.200 -5 P CA 0.122 63.224 63.100 0.004 0.000 0.772 -5 P CB 0.525 32.227 31.700 0.004 0.000 0.855 -4 T N -1.512 113.045 114.554 0.004 0.000 2.916 -4 T HA 0.867 5.214 4.350 -0.005 0.000 0.292 -4 T C -0.859 173.844 174.700 0.005 0.000 1.064 -4 T CA -0.864 61.239 62.100 0.005 0.000 1.011 -4 T CB 2.138 71.008 68.868 0.004 0.000 1.152 -4 T HN 0.552 nan 8.240 nan 0.000 0.510 -3 A N 0.189 123.012 122.820 0.005 0.000 2.606 -3 A HA 0.934 5.251 4.320 -0.005 0.000 0.293 -3 A C -0.191 177.397 177.584 0.006 0.000 1.082 -3 A CA -0.644 51.397 52.037 0.006 0.000 0.685 -3 A CB 1.090 20.094 19.000 0.006 0.000 1.284 -3 A HN 1.511 nan 8.150 nan 0.000 0.408 -2 A N 1.044 123.868 122.820 0.007 0.000 2.274 -2 A HA 0.672 4.989 4.320 -0.005 0.000 0.297 -2 A C 0.700 178.289 177.584 0.008 0.000 1.191 -2 A CA -0.222 51.819 52.037 0.007 0.000 0.889 -2 A CB -0.005 18.999 19.000 0.008 0.000 1.294 -2 A HN 1.186 nan 8.150 nan 0.000 0.506 3 G N 2.180 110.989 108.800 0.016 0.000 3.371 3 G HA2 0.270 4.227 3.960 -0.005 0.000 0.248 3 G HA3 0.270 4.227 3.960 -0.005 0.000 0.248 3 G C 0.098 175.010 174.900 0.021 0.000 1.161 3 G CA -0.202 44.909 45.100 0.018 0.000 0.796 3 G HN 0.656 nan 8.290 nan 0.000 0.539 4 E N 0.052 120.264 120.200 0.020 0.000 2.374 4 E HA 0.471 4.818 4.350 -0.005 0.000 0.260 4 E C 0.160 176.777 176.600 0.028 0.000 1.101 4 E CA -0.195 56.218 56.400 0.022 0.000 0.907 4 E CB 1.446 31.158 29.700 0.019 0.000 1.014 4 E HN 0.444 nan 8.360 nan 0.000 0.427 5 I N -2.378 118.213 120.570 0.035 0.000 3.002 5 I HA 0.490 4.657 4.170 -0.005 0.000 0.310 5 I C -0.078 176.074 176.117 0.059 0.000 1.087 5 I CA -1.105 60.222 61.300 0.045 0.000 1.017 5 I CB 2.000 40.033 38.000 0.054 0.000 1.226 5 I HN 0.427 nan 8.210 nan 0.000 0.443 6 S N 1.625 117.366 115.700 0.068 0.000 2.632 6 S HA 0.188 4.655 4.470 -0.005 0.000 0.267 6 S C 0.751 175.438 174.600 0.145 0.000 1.276 6 S CA -0.270 57.989 58.200 0.100 0.000 0.998 6 S CB 0.807 64.059 63.200 0.088 0.000 0.953 6 S HN 0.842 nan 8.310 nan 0.000 0.547 7 Y N 1.733 122.079 120.300 0.076 0.000 2.165 7 Y HA -0.092 4.455 4.550 -0.005 0.000 0.286 7 Y C 2.441 178.438 175.900 0.161 0.000 1.155 7 Y CA 1.932 60.111 58.100 0.132 0.000 1.164 7 Y CB -0.992 37.527 38.460 0.097 0.000 0.978 7 Y HN 0.827 nan 8.280 nan 0.000 0.513 8 A N 0.226 123.077 122.820 0.052 0.000 1.917 8 A HA -0.236 4.081 4.320 -0.005 0.000 0.219 8 A C 1.831 179.346 177.584 -0.116 0.000 1.182 8 A CA 2.176 54.177 52.037 -0.060 0.000 0.633 8 A CB -0.839 18.184 19.000 0.039 0.000 0.819 8 A HN 0.565 nan 8.150 nan 0.000 0.448 9 D N -1.797 118.581 120.400 -0.036 0.000 2.269 9 D HA -0.022 4.615 4.640 -0.005 0.000 0.208 9 D C 1.435 177.723 176.300 -0.020 0.000 0.963 9 D CA 0.699 54.685 54.000 -0.024 0.000 0.864 9 D CB -0.224 40.587 40.800 0.018 0.000 0.936 9 D HN 0.525 nan 8.370 nan 0.000 0.505 10 F N 1.637 121.477 119.950 -0.185 0.000 2.149 10 F HA -0.032 4.493 4.527 -0.003 0.000 0.294 10 F C 2.093 177.722 175.800 -0.285 0.000 1.095 10 F CA 0.975 58.851 58.000 -0.207 0.000 1.276 10 F CB -0.003 38.879 39.000 -0.198 0.000 1.023 10 F HN -0.234 nan 8.300 nan 0.000 0.480 11 E N 1.758 121.542 120.200 -0.694 0.000 2.153 11 E HA -0.261 4.085 4.350 -0.005 0.000 0.194 11 E C 1.982 178.277 176.600 -0.507 0.000 0.988 11 E CA 1.653 57.589 56.400 -0.773 0.000 0.811 11 E CB -0.296 28.983 29.700 -0.702 0.000 0.746 11 E HN 0.704 nan 8.360 nan 0.000 0.466 12 K N -0.129 120.056 120.400 -0.357 0.000 2.362 12 K HA 0.008 4.325 4.320 -0.005 0.000 0.200 12 K C 0.719 177.154 176.600 -0.276 0.000 1.046 12 K CA 0.489 56.628 56.287 -0.248 0.000 0.952 12 K CB -0.032 32.373 32.500 -0.158 0.000 0.753 12 K HN -0.154 nan 8.250 nan 0.000 0.466 13 V N 3.178 122.881 119.914 -0.351 0.000 2.427 13 V HA 0.009 4.126 4.120 -0.005 0.000 0.268 13 V C -0.394 175.458 176.094 -0.404 0.000 1.046 13 V CA -0.429 61.655 62.300 -0.360 0.000 0.970 13 V CB 0.818 32.451 31.823 -0.316 0.000 1.001 13 V HN 0.223 nan 8.190 nan 0.000 0.476 14 D N 5.720 125.900 120.400 -0.367 0.000 2.456 14 D HA 0.349 4.986 4.640 -0.005 0.000 0.219 14 D C -0.320 175.794 176.300 -0.311 0.000 1.126 14 D CA -0.124 53.684 54.000 -0.320 0.000 0.890 14 D CB 0.521 41.153 40.800 -0.281 0.000 1.025 14 D HN 0.427 nan 8.370 nan 0.000 0.511 15 I N 4.424 124.842 120.570 -0.254 0.000 2.336 15 I HA 0.338 4.505 4.170 -0.005 0.000 0.292 15 I C 0.551 176.601 176.117 -0.111 0.000 0.991 15 I CA -0.713 60.483 61.300 -0.174 0.000 1.227 15 I CB 0.933 38.870 38.000 -0.105 0.000 1.366 15 I HN 0.003 nan 8.210 nan 0.000 0.466 16 R N 4.637 125.080 120.500 -0.096 0.000 2.854 16 R HA 0.602 4.939 4.340 -0.005 0.000 0.271 16 R C -1.120 175.316 176.300 0.226 0.000 0.996 16 R CA -0.961 55.145 56.100 0.011 0.000 0.961 16 R CB 2.547 32.780 30.300 -0.111 0.000 1.182 16 R HN 0.354 nan 8.270 nan 0.000 0.479 17 V N 0.648 120.705 119.914 0.239 0.000 2.481 17 V HA 0.842 4.959 4.120 -0.005 0.000 0.286 17 V C -0.131 176.096 176.094 0.222 0.000 1.042 17 V CA -0.030 62.400 62.300 0.217 0.000 0.928 17 V CB 1.462 33.349 31.823 0.107 0.000 0.986 17 V HN 0.903 nan 8.190 nan 0.000 0.462 18 G N 3.372 112.135 108.800 -0.063 0.000 2.684 18 G HA2 0.570 4.527 3.960 -0.005 0.000 0.290 18 G HA3 0.570 4.527 3.960 -0.005 0.000 0.290 18 G C -1.010 173.673 174.900 -0.362 0.000 1.425 18 G CA -0.508 44.330 45.100 -0.436 0.000 0.822 18 G HN 0.685 nan 8.290 nan 0.000 0.482 19 T N 1.284 115.651 114.554 -0.311 0.000 2.771 19 T HA 0.421 4.768 4.350 -0.005 0.000 0.281 19 T C 0.574 175.151 174.700 -0.204 0.000 0.982 19 T CA -0.137 61.847 62.100 -0.193 0.000 0.978 19 T CB 1.030 69.829 68.868 -0.116 0.000 0.930 19 T HN 0.358 nan 8.240 nan 0.000 0.447 20 I N 3.827 124.303 120.570 -0.156 0.000 2.668 20 I HA -0.005 4.162 4.170 -0.005 0.000 0.285 20 I C 1.518 177.583 176.117 -0.087 0.000 1.168 20 I CA 0.112 61.338 61.300 -0.123 0.000 1.424 20 I CB 0.787 38.732 38.000 -0.092 0.000 1.377 20 I HN 0.543 nan 8.210 nan 0.000 0.560 21 V N 1.661 121.528 119.914 -0.077 0.000 3.523 21 V HA 0.328 4.445 4.120 -0.005 0.000 0.255 21 V C 0.498 176.571 176.094 -0.035 0.000 1.226 21 V CA 0.258 62.527 62.300 -0.051 0.000 1.092 21 V CB 0.068 31.862 31.823 -0.048 0.000 0.817 21 V HN 0.811 nan 8.190 nan 0.000 0.458 22 E N 0.188 120.367 120.200 -0.035 0.000 2.356 22 E HA 0.754 5.101 4.350 -0.005 0.000 0.275 22 E C -1.492 175.088 176.600 -0.033 0.000 0.904 22 E CA -0.355 56.028 56.400 -0.027 0.000 0.757 22 E CB 2.468 32.156 29.700 -0.021 0.000 1.232 22 E HN 0.494 nan 8.360 nan 0.000 0.442 23 A N 2.382 125.184 122.820 -0.030 0.000 2.465 23 A HA 0.631 4.948 4.320 -0.005 0.000 0.292 23 A C -1.259 176.305 177.584 -0.033 0.000 1.041 23 A CA -0.425 51.590 52.037 -0.035 0.000 0.718 23 A CB 1.133 20.121 19.000 -0.021 0.000 1.266 23 A HN 0.592 nan 8.150 nan 0.000 0.403 24 V N -0.786 119.096 119.914 -0.052 0.000 3.159 24 V HA 0.871 4.988 4.120 -0.005 0.000 0.308 24 V C -3.199 172.873 176.094 -0.036 0.000 1.190 24 V CA -2.677 59.599 62.300 -0.042 0.000 1.037 24 V CB 1.600 33.391 31.823 -0.053 0.000 1.060 24 V HN 0.594 nan 8.190 nan 0.000 0.437 25 P HA 0.203 nan 4.420 nan 0.000 0.268 25 P C -1.072 176.269 177.300 0.069 0.000 1.208 25 P CA 0.157 63.275 63.100 0.031 0.000 0.777 25 P CB 0.135 31.853 31.700 0.030 0.000 0.875 26 F N 4.259 124.146 119.950 -0.104 0.000 2.310 26 F HA 0.376 4.902 4.527 -0.002 0.000 0.365 26 F C -1.991 173.760 175.800 -0.083 0.000 1.080 26 F CA -3.469 54.446 58.000 -0.141 0.000 1.187 26 F CB 0.331 39.220 39.000 -0.184 0.000 1.465 26 F HN 0.209 nan 8.300 nan 0.000 0.496 27 P HA -0.151 nan 4.420 nan 0.000 0.218 27 P C 0.674 177.962 177.300 -0.021 0.000 1.148 27 P CA 1.441 64.588 63.100 0.078 0.000 0.822 27 P CB 0.415 32.165 31.700 0.083 0.000 0.784 28 E N -0.842 119.329 120.200 -0.047 0.000 2.474 28 E HA 0.209 4.556 4.350 -0.005 0.000 0.194 28 E C 0.772 177.141 176.600 -0.384 0.000 1.041 28 E CA -0.119 56.195 56.400 -0.143 0.000 0.874 28 E CB -0.491 29.215 29.700 0.009 0.000 0.914 28 E HN 0.144 nan 8.360 nan 0.000 0.498 29 A N 1.210 123.593 122.820 -0.728 0.000 2.531 29 A HA 0.019 4.336 4.320 -0.005 0.000 0.236 29 A C 1.327 178.716 177.584 -0.324 0.000 1.062 29 A CA 0.109 51.715 52.037 -0.718 0.000 0.760 29 A CB 0.320 18.857 19.000 -0.771 0.000 0.995 29 A HN 0.239 nan 8.150 nan 0.000 0.501 30 R N 1.173 121.531 120.500 -0.237 0.000 2.066 30 R HA -0.058 4.279 4.340 -0.005 0.000 0.232 30 R C 0.124 176.359 176.300 -0.108 0.000 1.131 30 R CA 1.527 57.545 56.100 -0.136 0.000 0.955 30 R CB -0.088 30.154 30.300 -0.098 0.000 0.851 30 R HN 0.740 nan 8.270 nan 0.000 0.432 31 K N 0.710 121.045 120.400 -0.108 0.000 2.203 31 K HA 0.350 4.667 4.320 -0.005 0.000 0.251 31 K C -2.528 174.021 176.600 -0.085 0.000 0.944 31 K CA -2.376 53.866 56.287 -0.076 0.000 0.829 31 K CB 1.748 34.219 32.500 -0.050 0.000 1.125 31 K HN -0.044 nan 8.250 nan 0.000 0.430 32 P HA -0.046 nan 4.420 nan 0.000 0.264 32 P C -1.322 175.965 177.300 -0.021 0.000 1.183 32 P CA 0.309 63.383 63.100 -0.043 0.000 0.763 32 P CB 0.657 32.342 31.700 -0.024 0.000 0.807 33 A N 3.236 126.056 122.820 -0.001 0.000 2.593 33 A HA 0.784 5.100 4.320 -0.005 0.000 0.290 33 A C -1.347 176.308 177.584 0.119 0.000 1.126 33 A CA -0.596 51.481 52.037 0.067 0.000 0.695 33 A CB 1.186 20.242 19.000 0.094 0.000 1.290 33 A HN 0.409 nan 8.150 nan 0.000 0.414 34 I N 0.882 121.517 120.570 0.107 0.000 2.498 34 I HA 0.330 4.496 4.170 -0.005 0.000 0.290 34 I C -0.323 175.771 176.117 -0.037 0.000 1.032 34 I CA -0.552 60.776 61.300 0.045 0.000 1.073 34 I CB 2.263 40.281 38.000 0.029 0.000 1.251 34 I HN 0.566 nan 8.210 nan 0.000 0.426 35 K N 5.469 125.752 120.400 -0.194 0.000 2.201 35 K HA 0.599 4.916 4.320 -0.005 0.000 0.278 35 K C -0.717 175.762 176.600 -0.202 0.000 1.027 35 K CA -0.524 55.503 56.287 -0.433 0.000 0.909 35 K CB 1.981 33.984 32.500 -0.829 0.000 1.062 35 K HN 0.467 nan 8.250 nan 0.000 0.465 36 V N -0.699 119.149 119.914 -0.109 0.000 3.001 36 V HA 0.555 4.672 4.120 -0.005 0.000 0.314 36 V C -0.947 175.157 176.094 0.017 0.000 1.099 36 V CA -1.166 61.111 62.300 -0.039 0.000 0.989 36 V CB 1.879 33.685 31.823 -0.029 0.000 1.040 36 V HN 0.623 nan 8.190 nan 0.000 0.434 37 K N 2.811 123.210 120.400 -0.002 0.000 2.292 37 K HA 0.749 5.066 4.320 -0.005 0.000 0.257 37 K C -1.373 175.200 176.600 -0.045 0.000 0.940 37 K CA -0.480 55.814 56.287 0.011 0.000 0.811 37 K CB 2.197 34.703 32.500 0.009 0.000 1.120 37 K HN 0.690 nan 8.250 nan 0.000 0.428 38 I N 1.658 122.185 120.570 -0.071 0.000 2.406 38 I HA 0.118 4.285 4.170 -0.005 0.000 0.290 38 I C -0.501 175.426 176.117 -0.315 0.000 0.999 38 I CA -0.802 60.336 61.300 -0.270 0.000 1.124 38 I CB 1.673 39.386 38.000 -0.478 0.000 1.289 38 I HN 0.495 nan 8.210 nan 0.000 0.441 39 D N 5.975 126.194 120.400 -0.303 0.000 2.365 39 D HA 0.172 4.809 4.640 -0.005 0.000 0.237 39 D C -0.007 176.135 176.300 -0.262 0.000 1.190 39 D CA 0.021 53.913 54.000 -0.181 0.000 0.867 39 D CB 0.425 41.162 40.800 -0.105 0.000 1.050 39 D HN 0.311 nan 8.370 nan 0.000 0.491 40 F N 2.540 122.486 119.950 -0.007 0.000 2.663 40 F HA 0.319 4.841 4.527 -0.008 0.000 0.299 40 F C 1.650 177.444 175.800 -0.010 0.000 1.143 40 F CA 0.473 58.467 58.000 -0.011 0.000 1.387 40 F CB 0.090 39.080 39.000 -0.017 0.000 1.019 40 F HN 0.587 nan 8.300 nan 0.000 0.523 41 G N 1.085 109.946 108.800 0.101 0.000 2.712 41 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.683 41 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.683 41 G C -2.051 172.883 174.900 0.057 0.000 1.320 41 G CA -0.680 44.460 45.100 0.066 0.000 0.847 41 G HN 0.005 nan 8.290 nan 0.000 0.553 42 P HA 0.057 nan 4.420 nan 0.000 0.220 42 P C 1.655 178.970 177.300 0.026 0.000 1.148 42 P CA 2.734 65.850 63.100 0.027 0.000 0.803 42 P CB -0.142 31.568 31.700 0.018 0.000 0.782 43 E N 0.505 120.722 120.200 0.027 0.000 2.033 43 E HA -0.064 4.283 4.350 -0.005 0.000 0.189 43 E C 2.030 178.641 176.600 0.018 0.000 0.979 43 E CA 1.024 57.434 56.400 0.016 0.000 0.802 43 E CB -1.358 28.347 29.700 0.008 0.000 0.763 43 E HN 0.239 nan 8.360 nan 0.000 0.449 44 I N -0.516 120.074 120.570 0.034 0.000 2.286 44 I HA 0.275 4.442 4.170 -0.005 0.000 0.245 44 I C 1.766 177.922 176.117 0.064 0.000 1.104 44 I CA 0.939 62.257 61.300 0.031 0.000 1.397 44 I CB -0.217 37.795 38.000 0.022 0.000 1.072 44 I HN 0.634 nan 8.210 nan 0.000 0.417 45 G N 1.089 109.945 108.800 0.094 0.000 2.615 45 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.218 45 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.218 45 G C -0.393 174.583 174.900 0.126 0.000 1.339 45 G CA -0.654 44.495 45.100 0.082 0.000 0.884 45 G HN 0.146 nan 8.290 nan 0.000 0.559 46 I N 1.313 121.933 120.570 0.084 0.000 2.365 46 I HA 0.433 4.600 4.170 -0.005 0.000 0.291 46 I C 0.223 176.405 176.117 0.109 0.000 1.004 46 I CA -0.514 60.833 61.300 0.079 0.000 1.311 46 I CB 1.443 39.461 38.000 0.030 0.000 1.401 46 I HN 0.244 nan 8.210 nan 0.000 0.491 47 K N 6.016 126.516 120.400 0.166 0.000 2.375 47 K HA 0.523 4.839 4.320 -0.005 0.000 0.249 47 K C -0.895 175.795 176.600 0.149 0.000 0.942 47 K CA -0.961 55.431 56.287 0.174 0.000 0.806 47 K CB 2.347 35.018 32.500 0.285 0.000 1.227 47 K HN 0.415 nan 8.250 nan 0.000 0.430 48 K N 0.765 121.231 120.400 0.109 0.000 2.174 48 K HA 0.403 4.719 4.320 -0.005 0.000 0.275 48 K C -0.031 176.694 176.600 0.209 0.000 1.015 48 K CA -0.240 56.141 56.287 0.157 0.000 0.933 48 K CB 1.412 33.962 32.500 0.084 0.000 1.025 48 K HN 0.542 nan 8.250 nan 0.000 0.463 49 S N 0.559 116.454 115.700 0.325 0.000 2.688 49 S HA 0.592 5.059 4.470 -0.005 0.000 0.275 49 S C -1.747 173.025 174.600 0.287 0.000 1.175 49 S CA -0.696 57.692 58.200 0.313 0.000 0.818 49 S CB 1.431 64.755 63.200 0.206 0.000 1.157 49 S HN 0.669 nan 8.310 nan 0.000 0.482 50 S N 0.466 116.308 115.700 0.237 0.000 2.607 50 S HA 0.958 5.425 4.470 -0.005 0.000 0.273 50 S C -0.871 173.809 174.600 0.133 0.000 1.148 50 S CA -0.312 57.953 58.200 0.108 0.000 0.833 50 S CB 1.273 64.544 63.200 0.117 0.000 1.130 50 S HN 1.699 nan 8.310 nan 0.000 0.470 51 A N 0.636 123.519 122.820 0.105 0.000 2.594 51 A HA 0.695 5.012 4.320 -0.005 0.000 0.295 51 A C -0.943 176.692 177.584 0.086 0.000 1.071 51 A CA -0.686 51.403 52.037 0.088 0.000 0.685 51 A CB 1.590 20.618 19.000 0.048 0.000 1.285 51 A HN 0.883 nan 8.150 nan 0.000 0.405 52 Q N 1.516 121.361 119.800 0.076 0.000 3.181 52 Q HA 0.440 4.777 4.340 -0.005 0.000 0.293 52 Q C -0.218 175.831 176.000 0.082 0.000 1.406 52 Q CA 0.113 55.953 55.803 0.062 0.000 1.026 52 Q CB -0.597 28.167 28.738 0.043 0.000 1.630 52 Q HN 0.680 nan 8.270 nan 0.000 0.553 53 I N -1.305 119.328 120.570 0.106 0.000 3.491 53 I HA 0.258 4.425 4.170 -0.005 0.000 0.332 53 I C 0.868 177.122 176.117 0.227 0.000 1.565 53 I CA -0.344 61.080 61.300 0.206 0.000 1.050 53 I CB 0.339 38.444 38.000 0.174 0.000 1.348 53 I HN 0.147 nan 8.210 nan 0.000 0.506 54 T N -2.427 112.187 114.554 0.100 0.000 3.088 54 T HA 0.091 4.438 4.350 -0.005 0.000 0.259 54 T C 1.525 176.225 174.700 -0.000 0.000 1.122 54 T CA 0.730 62.867 62.100 0.062 0.000 1.095 54 T CB -0.069 68.815 68.868 0.026 0.000 0.930 54 T HN 0.238 nan 8.240 nan 0.000 0.508 55 V N 1.596 121.463 119.914 -0.078 0.000 2.283 55 V HA -0.074 4.043 4.120 -0.005 0.000 0.243 55 V C 2.592 178.519 176.094 -0.277 0.000 1.039 55 V CA 1.480 63.642 62.300 -0.230 0.000 1.016 55 V CB -0.569 31.017 31.823 -0.395 0.000 0.650 55 V HN 0.582 nan 8.190 nan 0.000 0.449 56 H N -2.291 116.663 119.070 -0.193 0.000 2.563 56 H HA 0.243 4.796 4.556 -0.005 0.000 0.264 56 H C -0.182 174.717 175.328 -0.715 0.000 0.957 56 H CA 0.065 55.800 56.048 -0.522 0.000 1.173 56 H CB 0.124 29.402 29.762 -0.807 0.000 1.420 56 H HN 0.437 nan 8.280 nan 0.000 0.551 57 Y N -0.059 120.304 120.300 0.105 0.000 2.602 57 Y HA 0.442 4.990 4.550 -0.004 0.000 0.342 57 Y C 0.596 176.518 175.900 0.037 0.000 1.029 57 Y CA -1.151 56.991 58.100 0.069 0.000 1.080 57 Y CB 1.694 40.194 38.460 0.068 0.000 1.284 57 Y HN -0.152 nan 8.280 nan 0.000 0.485 58 T N -2.949 111.721 114.554 0.193 0.000 2.906 58 T HA 0.383 4.730 4.350 -0.005 0.000 0.295 58 T C -2.649 172.104 174.700 0.088 0.000 1.075 58 T CA -2.536 59.628 62.100 0.106 0.000 1.005 58 T CB 2.174 71.082 68.868 0.065 0.000 1.136 58 T HN 0.211 nan 8.240 nan 0.000 0.498 59 P HA -0.071 nan 4.420 nan 0.000 0.217 59 P C 0.976 178.292 177.300 0.027 0.000 1.148 59 P CA 1.115 64.233 63.100 0.030 0.000 0.828 59 P CB 0.116 31.826 31.700 0.016 0.000 0.783 60 E N -0.790 119.430 120.200 0.032 0.000 2.107 60 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 60 E C 2.081 178.701 176.600 0.033 0.000 0.982 60 E CA 1.528 57.943 56.400 0.026 0.000 0.809 60 E CB -0.788 28.925 29.700 0.023 0.000 0.756 60 E HN 0.311 nan 8.360 nan 0.000 0.459 61 S N -0.305 115.427 115.700 0.053 0.000 2.501 61 S HA 0.071 4.538 4.470 -0.005 0.000 0.220 61 S C 1.835 176.480 174.600 0.074 0.000 0.997 61 S CA 0.079 58.320 58.200 0.069 0.000 0.919 61 S CB -0.109 63.148 63.200 0.096 0.000 0.778 61 S HN 0.139 nan 8.310 nan 0.000 0.523 62 L N 1.563 122.823 121.223 0.063 0.000 2.179 62 L HA 0.172 4.509 4.340 -0.005 0.000 0.208 62 L C 0.498 177.365 176.870 -0.005 0.000 1.096 62 L CA 0.119 54.975 54.840 0.026 0.000 0.779 62 L CB -0.287 41.775 42.059 0.004 0.000 0.922 62 L HN 0.175 nan 8.230 nan 0.000 0.443 63 V N 1.120 121.032 119.914 -0.002 0.000 2.540 63 V HA 0.155 4.272 4.120 -0.005 0.000 0.297 63 V C 1.276 177.362 176.094 -0.014 0.000 1.024 63 V CA 1.246 63.537 62.300 -0.015 0.000 1.105 63 V CB 0.193 32.010 31.823 -0.011 0.000 0.938 63 V HN 0.645 nan 8.190 nan 0.000 0.482 64 G N 4.253 113.036 108.800 -0.029 0.000 2.213 64 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.236 64 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.236 64 G C 0.433 175.317 174.900 -0.027 0.000 0.991 64 G CA 0.225 45.310 45.100 -0.025 0.000 0.629 64 G HN 0.801 nan 8.290 nan 0.000 0.517 65 R N 1.274 121.756 120.500 -0.030 0.000 2.438 65 R HA 0.482 4.819 4.340 -0.005 0.000 0.287 65 R C 0.162 176.428 176.300 -0.057 0.000 1.077 65 R CA -0.174 55.907 56.100 -0.031 0.000 1.034 65 R CB 0.280 30.560 30.300 -0.034 0.000 0.993 65 R HN 0.390 nan 8.270 nan 0.000 0.459 66 Q N 3.267 123.042 119.800 -0.042 0.000 2.279 66 Q HA 0.260 4.597 4.340 -0.005 0.000 0.256 66 Q C -0.396 175.582 176.000 -0.036 0.000 0.937 66 Q CA -0.608 55.165 55.803 -0.051 0.000 0.933 66 Q CB 1.759 30.483 28.738 -0.024 0.000 1.189 66 Q HN 0.542 nan 8.270 nan 0.000 0.417 67 V N 0.488 120.371 119.914 -0.052 0.000 3.019 67 V HA 0.638 4.755 4.120 -0.005 0.000 0.317 67 V C -0.580 175.554 176.094 0.067 0.000 1.094 67 V CA -1.157 61.139 62.300 -0.007 0.000 1.000 67 V CB 1.593 33.396 31.823 -0.033 0.000 1.060 67 V HN 0.597 nan 8.190 nan 0.000 0.443 68 L N 2.109 123.394 121.223 0.104 0.000 2.317 68 L HA 0.903 5.240 4.340 -0.005 0.000 0.281 68 L C 0.441 177.407 176.870 0.160 0.000 1.024 68 L CA -0.223 54.705 54.840 0.146 0.000 0.810 68 L CB 1.485 43.613 42.059 0.115 0.000 1.240 68 L HN 1.029 nan 8.230 nan 0.000 0.427 69 G N 1.636 110.550 108.800 0.189 0.000 2.667 69 G HA2 0.539 4.496 3.960 -0.005 0.000 0.298 69 G HA3 0.539 4.496 3.960 -0.005 0.000 0.298 69 G C -1.186 173.665 174.900 -0.080 0.000 1.377 69 G CA -0.472 44.698 45.100 0.115 0.000 0.964 69 G HN 0.242 nan 8.290 nan 0.000 0.493 70 V N 2.040 121.884 119.914 -0.117 0.000 2.455 70 V HA 0.193 4.310 4.120 -0.005 0.000 0.273 70 V C 1.449 177.329 176.094 -0.357 0.000 1.045 70 V CA 0.085 62.190 62.300 -0.326 0.000 0.976 70 V CB 1.094 32.587 31.823 -0.549 0.000 0.993 70 V HN 0.904 nan 8.190 nan 0.000 0.475 71 V N 1.634 121.295 119.914 -0.421 0.000 3.660 71 V HA 0.191 4.308 4.120 -0.005 0.000 0.276 71 V C 1.062 176.976 176.094 -0.300 0.000 1.317 71 V CA 0.689 62.753 62.300 -0.392 0.000 1.097 71 V CB -0.177 31.326 31.823 -0.535 0.000 0.863 71 V HN 0.896 nan 8.190 nan 0.000 0.438 72 N N -0.228 118.254 118.700 -0.363 0.000 2.328 72 N HA 0.237 4.974 4.740 -0.005 0.000 0.247 72 N C -0.387 174.999 175.510 -0.206 0.000 1.165 72 N CA -0.653 52.240 53.050 -0.262 0.000 0.873 72 N CB -0.502 37.840 38.487 -0.240 0.000 1.125 72 N HN 0.533 nan 8.380 nan 0.000 0.513 73 F N 1.571 121.468 119.950 -0.088 0.000 2.382 73 F HA 0.405 4.927 4.527 -0.008 0.000 0.331 73 F C -1.189 174.572 175.800 -0.065 0.000 1.121 73 F CA -2.055 55.905 58.000 -0.068 0.000 1.183 73 F CB 0.498 39.464 39.000 -0.057 0.000 1.207 73 F HN -0.064 nan 8.300 nan 0.000 0.555 74 P HA 0.149 nan 4.420 nan 0.000 0.272 74 P C -2.635 174.688 177.300 0.040 0.000 1.230 74 P CA -1.156 61.979 63.100 0.059 0.000 0.788 74 P CB -0.339 31.377 31.700 0.027 0.000 0.949 75 P HA 0.145 nan 4.420 nan 0.000 0.265 75 P C -0.151 177.121 177.300 -0.047 0.000 1.187 75 P CA 0.302 63.380 63.100 -0.036 0.000 0.766 75 P CB 0.388 32.051 31.700 -0.061 0.000 0.820 76 R N 2.282 122.743 120.500 -0.065 0.000 2.393 76 R HA 0.293 4.630 4.340 -0.005 0.000 0.315 76 R C -0.614 175.648 176.300 -0.064 0.000 0.952 76 R CA -0.757 55.308 56.100 -0.058 0.000 0.842 76 R CB 0.808 31.079 30.300 -0.049 0.000 1.163 76 R HN 0.286 nan 8.270 nan 0.000 0.450 77 Q N 4.751 124.527 119.800 -0.039 0.000 2.323 77 Q HA 0.252 4.589 4.340 -0.005 0.000 0.257 77 Q C -1.008 175.023 176.000 0.051 0.000 1.022 77 Q CA 0.168 55.962 55.803 -0.015 0.000 0.919 77 Q CB 0.686 29.418 28.738 -0.010 0.000 1.220 77 Q HN 0.606 nan 8.270 nan 0.000 0.427 78 I N 5.235 125.885 120.570 0.133 0.000 2.460 78 I HA 0.426 4.593 4.170 -0.005 0.000 0.277 78 I C 1.032 177.341 176.117 0.320 0.000 1.057 78 I CA -0.397 61.052 61.300 0.249 0.000 1.179 78 I CB 0.381 38.641 38.000 0.433 0.000 1.329 78 I HN 0.907 nan 8.210 nan 0.000 0.478 79 G N 7.890 116.798 108.800 0.180 0.000 2.611 79 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.301 79 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.301 79 G C -1.475 173.536 174.900 0.185 0.000 1.233 79 G CA 0.286 45.484 45.100 0.163 0.000 0.993 79 G HN 0.501 nan 8.290 nan 0.000 0.553 80 P HA 0.230 nan 4.420 nan 0.000 0.249 80 P C 0.218 177.646 177.300 0.213 0.000 1.229 80 P CA 0.482 63.690 63.100 0.180 0.000 0.788 80 P CB 0.110 31.911 31.700 0.168 0.000 1.072 81 F N 1.848 121.851 119.950 0.089 0.000 2.410 81 F HA 0.449 4.975 4.527 -0.001 0.000 0.349 81 F C 0.433 176.232 175.800 -0.003 0.000 1.117 81 F CA -1.655 56.330 58.000 -0.026 0.000 1.104 81 F CB 0.997 39.864 39.000 -0.221 0.000 1.122 81 F HN -0.358 nan 8.300 nan 0.000 0.483 82 R N 4.781 124.906 120.500 -0.625 0.000 2.233 82 R HA 0.284 4.621 4.340 -0.005 0.000 0.334 82 R C -0.481 175.289 176.300 -0.884 0.000 1.037 82 R CA -0.244 55.528 56.100 -0.547 0.000 0.920 82 R CB 0.600 30.734 30.300 -0.276 0.000 1.137 82 R HN 0.744 nan 8.270 nan 0.000 0.492 83 S N 2.331 117.587 115.700 -0.739 0.000 2.565 83 S HA 0.080 4.547 4.470 -0.005 0.000 0.276 83 S C 0.604 175.082 174.600 -0.203 0.000 1.326 83 S CA -0.287 57.617 58.200 -0.494 0.000 1.045 83 S CB 1.048 64.189 63.200 -0.099 0.000 0.918 83 S HN 0.739 nan 8.310 nan 0.000 0.505 84 E N 2.192 122.330 120.200 -0.104 0.000 2.447 84 E HA 0.235 4.581 4.350 -0.005 0.000 0.204 84 E C -0.634 175.983 176.600 0.028 0.000 0.977 84 E CA 0.082 56.462 56.400 -0.034 0.000 0.950 84 E CB 0.942 30.624 29.700 -0.030 0.000 0.975 84 E HN 0.380 nan 8.360 nan 0.000 0.496 85 V N 1.507 121.468 119.914 0.079 0.000 2.888 85 V HA 0.271 4.388 4.120 -0.005 0.000 0.309 85 V C -1.102 175.092 176.094 0.166 0.000 1.114 85 V CA -0.889 61.473 62.300 0.104 0.000 0.940 85 V CB 2.546 34.449 31.823 0.133 0.000 1.021 85 V HN 0.079 nan 8.190 nan 0.000 0.426 86 L N 3.260 124.605 121.223 0.203 0.000 2.257 86 L HA 0.556 4.893 4.340 -0.005 0.000 0.290 86 L C 0.176 177.138 176.870 0.153 0.000 1.044 86 L CA 0.280 55.248 54.840 0.213 0.000 0.810 86 L CB 1.293 43.567 42.059 0.358 0.000 1.193 86 L HN 0.755 nan 8.230 nan 0.000 0.425 87 T N 6.271 120.905 114.554 0.133 0.000 2.780 87 T HA 0.401 4.748 4.350 -0.005 0.000 0.294 87 T C 0.004 174.744 174.700 0.066 0.000 0.949 87 T CA -0.208 61.955 62.100 0.105 0.000 1.074 87 T CB 0.579 69.500 68.868 0.087 0.000 0.910 87 T HN 0.399 nan 8.240 nan 0.000 0.501 88 L N 2.875 124.128 121.223 0.050 0.000 2.325 88 L HA 0.765 5.102 4.340 -0.005 0.000 0.279 88 L C 0.901 177.763 176.870 -0.014 0.000 1.054 88 L CA -0.253 54.585 54.840 -0.003 0.000 0.804 88 L CB 1.248 43.303 42.059 -0.006 0.000 1.200 88 L HN 0.823 nan 8.230 nan 0.000 0.436 89 G N 1.349 110.080 108.800 -0.115 0.000 2.682 89 G HA2 0.702 4.659 3.960 -0.005 0.000 0.303 89 G HA3 0.702 4.659 3.960 -0.005 0.000 0.303 89 G C -1.937 172.789 174.900 -0.291 0.000 1.341 89 G CA -0.406 44.678 45.100 -0.028 0.000 0.784 89 G HN 0.224 nan 8.290 nan 0.000 0.497 90 F N -0.079 119.925 119.950 0.089 0.000 2.601 90 F HA 0.697 5.221 4.527 -0.005 0.000 0.309 90 F C 0.519 176.374 175.800 0.091 0.000 1.089 90 F CA -0.751 57.297 58.000 0.080 0.000 0.940 90 F CB 2.430 41.474 39.000 0.072 0.000 1.273 90 F HN 0.678 nan 8.300 nan 0.000 0.450 91 A N 1.964 124.933 122.820 0.250 0.000 2.409 91 A HA 0.475 4.792 4.320 -0.005 0.000 0.267 91 A C -0.257 177.437 177.584 0.183 0.000 1.127 91 A CA -0.502 51.643 52.037 0.180 0.000 0.795 91 A CB -0.161 18.911 19.000 0.120 0.000 1.061 91 A HN 0.728 nan 8.150 nan 0.000 0.502 92 D N 2.171 122.674 120.400 0.171 0.000 2.440 92 D HA 0.372 5.009 4.640 -0.005 0.000 0.269 92 D C 1.225 177.584 176.300 0.097 0.000 1.249 92 D CA 0.120 54.200 54.000 0.134 0.000 1.055 92 D CB 0.270 41.165 40.800 0.158 0.000 1.104 92 D HN 0.400 nan 8.370 nan 0.000 0.561 93 A N -0.415 122.448 122.820 0.072 0.000 2.076 93 A HA -0.202 4.114 4.320 -0.005 0.000 0.220 93 A C 1.517 179.132 177.584 0.052 0.000 1.160 93 A CA 1.288 53.356 52.037 0.052 0.000 0.653 93 A CB -0.683 18.339 19.000 0.036 0.000 0.801 93 A HN 0.561 nan 8.150 nan 0.000 0.455 94 N N -1.509 117.229 118.700 0.064 0.000 2.236 94 N HA 0.190 4.927 4.740 -0.005 0.000 0.196 94 N C 1.111 176.648 175.510 0.047 0.000 1.114 94 N CA 0.957 54.037 53.050 0.050 0.000 0.859 94 N CB 0.696 39.212 38.487 0.049 0.000 0.982 94 N HN 0.612 nan 8.380 nan 0.000 0.493 95 G N 0.841 109.678 108.800 0.063 0.000 2.176 95 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.253 95 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.253 95 G C -0.421 174.515 174.900 0.060 0.000 0.979 95 G CA -0.103 45.032 45.100 0.058 0.000 0.641 95 G HN 0.263 nan 8.290 nan 0.000 0.530 96 D N 0.637 121.078 120.400 0.068 0.000 2.304 96 D HA 0.452 5.089 4.640 -0.005 0.000 0.247 96 D C 0.859 177.245 176.300 0.142 0.000 1.089 96 D CA -0.220 53.802 54.000 0.037 0.000 0.910 96 D CB 1.037 41.774 40.800 -0.106 0.000 1.199 96 D HN 0.041 nan 8.370 nan 0.000 0.426 97 I N 1.737 122.393 120.570 0.144 0.000 2.371 97 I HA 0.116 4.283 4.170 -0.005 0.000 0.290 97 I C 0.309 176.677 176.117 0.418 0.000 1.028 97 I CA -0.489 60.951 61.300 0.234 0.000 1.345 97 I CB 0.755 38.857 38.000 0.171 0.000 1.407 97 I HN -0.035 nan 8.210 nan 0.000 0.501 98 V N 7.383 127.535 119.914 0.396 0.000 2.417 98 V HA 0.375 4.492 4.120 -0.005 0.000 0.291 98 V C 0.373 176.691 176.094 0.374 0.000 1.024 98 V CA -0.811 61.748 62.300 0.432 0.000 0.861 98 V CB 1.913 33.900 31.823 0.275 0.000 0.985 98 V HN 0.458 nan 8.190 nan 0.000 0.436 99 L N 4.064 125.475 121.223 0.313 0.000 2.426 99 L HA 0.455 4.792 4.340 -0.005 0.000 0.271 99 L C 1.032 178.040 176.870 0.231 0.000 1.169 99 L CA 0.062 54.990 54.840 0.147 0.000 0.836 99 L CB 0.775 42.771 42.059 -0.105 0.000 1.112 99 L HN 0.810 nan 8.230 nan 0.000 0.465 100 A N 2.806 125.787 122.820 0.269 0.000 2.483 100 A HA 0.589 4.906 4.320 -0.005 0.000 0.238 100 A C 0.181 177.856 177.584 0.151 0.000 1.070 100 A CA 0.546 52.758 52.037 0.292 0.000 0.770 100 A CB 0.289 19.469 19.000 0.301 0.000 1.008 100 A HN 0.888 nan 8.150 nan 0.000 0.497 101 A N 0.419 123.315 122.820 0.127 0.000 2.533 101 A HA 0.764 5.081 4.320 -0.005 0.000 0.293 101 A C -0.435 177.190 177.584 0.069 0.000 1.228 101 A CA 0.136 52.220 52.037 0.079 0.000 0.689 101 A CB 0.638 19.677 19.000 0.065 0.000 1.303 101 A HN 2.219 nan 8.150 nan 0.000 0.444 102 V N -1.907 118.037 119.914 0.050 0.000 2.715 102 V HA 0.620 4.737 4.120 -0.005 0.000 0.310 102 V C 0.972 177.085 176.094 0.031 0.000 1.054 102 V CA -0.152 62.174 62.300 0.043 0.000 0.928 102 V CB 1.663 33.511 31.823 0.041 0.000 1.007 102 V HN 1.027 nan 8.190 nan 0.000 0.437 103 E N 2.919 123.135 120.200 0.026 0.000 2.153 103 E HA -0.123 4.223 4.350 -0.005 0.000 0.194 103 E C 0.654 177.264 176.600 0.016 0.000 0.988 103 E CA 1.288 57.699 56.400 0.018 0.000 0.811 103 E CB 0.319 30.028 29.700 0.014 0.000 0.746 103 E HN 0.886 nan 8.360 nan 0.000 0.466 104 R N -0.519 119.992 120.500 0.018 0.000 2.739 104 R HA 0.525 4.862 4.340 -0.005 0.000 0.271 104 R C -2.947 173.362 176.300 0.017 0.000 1.010 104 R CA -1.835 54.274 56.100 0.015 0.000 0.897 104 R CB 0.646 30.953 30.300 0.013 0.000 1.236 104 R HN -0.276 nan 8.270 nan 0.000 0.466 105 P HA 0.056 nan 4.420 nan 0.000 0.268 105 P C -0.538 176.771 177.300 0.015 0.000 1.205 105 P CA -0.401 62.706 63.100 0.012 0.000 0.771 105 P CB 0.861 32.565 31.700 0.006 0.000 0.858 106 V N 0.110 120.034 119.914 0.017 0.000 3.141 106 V HA 0.724 4.841 4.120 -0.005 0.000 0.312 106 V C -2.764 173.342 176.094 0.020 0.000 1.157 106 V CA -3.144 59.169 62.300 0.021 0.000 1.041 106 V CB 1.139 32.980 31.823 0.030 0.000 1.071 106 V HN 0.233 nan 8.190 nan 0.000 0.441 107 P HA 0.163 nan 4.420 nan 0.000 0.265 107 P C -0.557 176.762 177.300 0.032 0.000 1.193 107 P CA 0.155 63.268 63.100 0.023 0.000 0.765 107 P CB 0.052 31.766 31.700 0.024 0.000 0.823 108 N N 2.190 120.905 118.700 0.026 0.000 2.454 108 N HA 0.182 4.919 4.740 -0.005 0.000 0.260 108 N C 1.522 177.081 175.510 0.083 0.000 1.218 108 N CA 1.495 54.569 53.050 0.040 0.000 0.904 108 N CB 0.195 38.684 38.487 0.005 0.000 1.065 108 N HN 0.752 nan 8.380 nan 0.000 0.462 109 G N 0.770 109.660 108.800 0.150 0.000 2.176 109 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.232 109 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.232 109 G C -0.043 174.906 174.900 0.081 0.000 0.986 109 G CA -0.331 44.855 45.100 0.144 0.000 0.643 109 G HN 0.527 nan 8.290 nan 0.000 0.522 110 E N 0.767 121.013 120.200 0.076 0.000 2.392 110 E HA 0.281 4.627 4.350 -0.005 0.000 0.264 110 E C 0.472 177.097 176.600 0.043 0.000 1.024 110 E CA -0.036 56.394 56.400 0.051 0.000 0.903 110 E CB 1.103 30.833 29.700 0.050 0.000 0.963 110 E HN 0.479 nan 8.360 nan 0.000 0.432 111 K N 2.567 122.979 120.400 0.020 0.000 2.174 111 K HA 0.212 4.528 4.320 -0.005 0.000 0.275 111 K C 0.178 176.795 176.600 0.029 0.000 1.015 111 K CA -0.413 55.871 56.287 -0.003 0.000 0.933 111 K CB 0.867 33.348 32.500 -0.031 0.000 1.025 111 K HN 0.442 nan 8.250 nan 0.000 0.463 112 M N 5.083 124.699 119.600 0.027 0.000 2.219 112 M HA 0.150 4.627 4.480 -0.005 0.000 0.353 112 M C -0.714 175.677 176.300 0.151 0.000 1.304 112 M CA -0.117 55.237 55.300 0.089 0.000 1.115 112 M CB 0.016 32.675 32.600 0.099 0.000 1.664 112 M HN 0.922 nan 8.290 nan 0.000 0.459 113 C N 0.000 119.424 119.300 0.207 0.000 2.653 113 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 113 C CA 0.000 59.195 59.018 0.295 0.000 1.963 113 C CB 0.000 27.867 27.740 0.213 0.000 2.134 113 C HN 0.000 nan 8.230 nan 0.000 0.568