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 3k12_1_D DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAAREGHHHH 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.390 175.328 0.104 0.000 0.993 4 H CA 0.000 56.094 56.048 0.077 0.000 1.023 4 H CB 0.000 29.786 29.762 0.040 0.000 1.292 5 I N 1.814 122.522 120.570 0.230 0.000 2.710 5 I HA -0.025 4.147 4.170 0.003 0.000 0.286 5 I C 0.453 176.636 176.117 0.111 0.000 1.181 5 I CA 0.933 62.334 61.300 0.169 0.000 1.430 5 I CB 0.280 38.330 38.000 0.084 0.000 1.367 5 I HN 0.294 nan 8.210 nan 0.000 0.577 6 E N 6.661 126.931 120.200 0.116 0.000 2.171 6 E HA 0.512 4.864 4.350 0.003 0.000 0.271 6 E C -0.871 175.656 176.600 -0.123 0.000 0.916 6 E CA -0.837 55.542 56.400 -0.035 0.000 0.774 6 E CB 1.715 31.447 29.700 0.054 0.000 1.128 6 E HN 0.454 nan 8.360 nan 0.000 0.403 7 R N 2.200 122.476 120.500 -0.373 0.000 2.711 7 R HA 0.581 4.923 4.340 0.003 0.000 0.284 7 R C -1.017 174.898 176.300 -0.643 0.000 0.968 7 R CA -0.742 55.195 56.100 -0.273 0.000 0.924 7 R CB 1.272 31.505 30.300 -0.111 0.000 1.162 7 R HN 0.354 nan 8.270 nan 0.000 0.465 8 F N 0.149 120.125 119.950 0.044 0.000 2.556 8 F HA 0.254 4.783 4.527 0.004 0.000 0.314 8 F C -0.072 175.746 175.800 0.030 0.000 1.106 8 F CA -0.960 57.062 58.000 0.037 0.000 0.911 8 F CB 1.863 40.887 39.000 0.040 0.000 1.190 8 F HN 0.563 nan 8.300 nan 0.000 0.448 9 E N 0.716 121.016 120.200 0.166 0.000 2.302 9 E HA -0.108 4.244 4.350 0.003 0.000 0.186 9 E C -1.418 175.222 176.600 0.067 0.000 1.444 9 E CA -0.057 56.406 56.400 0.104 0.000 0.671 9 E CB -0.911 28.854 29.700 0.107 0.000 1.122 9 E HN 0.261 nan 8.360 nan 0.000 0.366 10 V N 1.112 121.048 119.914 0.036 0.000 2.435 10 V HA 0.627 4.749 4.120 0.003 0.000 0.290 10 V C 0.701 176.803 176.094 0.014 0.000 1.030 10 V CA -0.437 61.874 62.300 0.018 0.000 0.881 10 V CB 1.556 33.373 31.823 -0.010 0.000 0.983 10 V HN 0.303 nan 8.190 nan 0.000 0.445 11 V N 1.994 121.917 119.914 0.016 0.000 3.156 11 V HA 0.578 4.700 4.120 0.003 0.000 0.311 11 V C 0.900 177.000 176.094 0.010 0.000 1.208 11 V CA -0.908 61.400 62.300 0.014 0.000 1.063 11 V CB 1.844 33.679 31.823 0.021 0.000 1.098 11 V HN 0.581 nan 8.190 nan 0.000 0.452 12 K N -0.421 119.985 120.400 0.009 0.000 2.113 12 K HA -0.167 4.155 4.320 0.003 0.000 0.208 12 K C 2.189 178.795 176.600 0.009 0.000 1.047 12 K CA 2.327 58.618 56.287 0.006 0.000 0.928 12 K CB -0.183 32.321 32.500 0.007 0.000 0.716 12 K HN 0.679 nan 8.250 nan 0.000 0.446 13 R N 0.906 121.415 120.500 0.016 0.000 2.119 13 R HA -0.043 4.299 4.340 0.003 0.000 0.222 13 R C 0.374 176.685 176.300 0.019 0.000 1.088 13 R CA 0.744 56.856 56.100 0.020 0.000 0.984 13 R CB 0.320 30.637 30.300 0.028 0.000 0.884 13 R HN 0.113 nan 8.270 nan 0.000 0.447 14 R N -1.568 118.945 120.500 0.021 0.000 2.753 14 R HA 0.375 4.717 4.340 0.003 0.000 0.272 14 R C -2.073 174.244 176.300 0.028 0.000 1.034 14 R CA -0.494 55.620 56.100 0.023 0.000 0.869 14 R CB 0.699 31.017 30.300 0.029 0.000 1.264 14 R HN 0.009 nan 8.270 nan 0.000 0.481 15 A N 1.919 124.760 122.820 0.035 0.000 2.301 15 A HA 0.467 4.789 4.320 0.003 0.000 0.312 15 A C -0.007 177.621 177.584 0.073 0.000 1.182 15 A CA -0.665 51.405 52.037 0.055 0.000 0.826 15 A CB 0.759 19.795 19.000 0.060 0.000 1.134 15 A HN 0.696 nan 8.150 nan 0.000 0.501 19 L N 3.317 124.776 121.223 0.393 0.000 2.296 19 L HA 0.535 4.877 4.340 0.003 0.000 0.286 19 L C -0.375 176.710 176.870 0.359 0.000 1.023 19 L CA -0.480 54.575 54.840 0.357 0.000 0.812 19 L CB 1.368 43.651 42.059 0.372 0.000 1.223 19 L HN 0.927 nan 8.230 nan 0.000 0.421 20 H N 4.704 123.917 119.070 0.238 0.000 2.887 20 H HA 0.317 4.875 4.556 0.003 0.000 0.300 20 H C 0.506 175.920 175.328 0.143 0.000 1.038 20 H CA 0.335 56.495 56.048 0.185 0.000 1.352 20 H CB 1.055 30.950 29.762 0.221 0.000 1.473 20 H HN 0.890 nan 8.280 nan 0.000 0.503 21 G N 5.043 113.818 108.800 -0.042 0.000 2.596 21 G HA2 -0.407 3.555 3.960 0.003 0.000 0.304 21 G HA3 -0.407 3.555 3.960 0.003 0.000 0.304 21 G C 0.544 175.439 174.900 -0.008 0.000 1.189 21 G CA 0.546 45.589 45.100 -0.095 0.000 0.986 21 G HN 0.633 nan 8.290 nan 0.000 0.548 22 N N 1.760 120.442 118.700 -0.031 0.000 2.321 22 N HA 0.278 5.020 4.740 0.003 0.000 0.242 22 N C -0.239 175.271 175.510 0.000 0.000 1.141 22 N CA 0.669 53.721 53.050 0.003 0.000 0.864 22 N CB 0.696 39.182 38.487 -0.001 0.000 1.100 22 N HN 0.486 nan 8.380 nan 0.000 0.510 23 T N 0.313 114.878 114.554 0.018 0.000 2.797 23 T HA 0.441 4.793 4.350 0.003 0.000 0.279 23 T C 0.109 174.802 174.700 -0.011 0.000 0.991 23 T CA -0.416 61.669 62.100 -0.024 0.000 0.979 23 T CB 2.463 71.334 68.868 0.005 0.000 0.943 23 T HN -0.282 nan 8.240 nan 0.000 0.444 24 V N 3.953 123.778 119.914 -0.149 0.000 2.435 24 V HA 0.448 4.570 4.120 0.003 0.000 0.290 24 V C -1.173 174.749 176.094 -0.287 0.000 1.030 24 V CA -0.880 61.370 62.300 -0.083 0.000 0.881 24 V CB 0.820 32.606 31.823 -0.061 0.000 0.983 24 V HN 0.818 nan 8.190 nan 0.000 0.445 25 Y N 4.699 125.047 120.300 0.080 0.000 2.335 25 Y HA 0.663 5.215 4.550 0.003 0.000 0.338 25 Y C 0.061 175.996 175.900 0.059 0.000 0.977 25 Y CA -0.587 57.553 58.100 0.066 0.000 1.114 25 Y CB 1.660 40.160 38.460 0.067 0.000 1.182 25 Y HN 0.440 nan 8.280 nan 0.000 0.463 26 I N 3.035 123.687 120.570 0.137 0.000 2.406 26 I HA 0.457 4.629 4.170 0.003 0.000 0.290 26 I C 0.757 176.926 176.117 0.087 0.000 0.999 26 I CA -0.613 60.744 61.300 0.096 0.000 1.124 26 I CB 1.643 39.668 38.000 0.042 0.000 1.289 26 I HN 0.797 nan 8.210 nan 0.000 0.441 27 G N 3.657 112.502 108.800 0.075 0.000 2.570 27 G HA2 0.361 4.323 3.960 0.003 0.000 0.276 27 G HA3 0.361 4.323 3.960 0.003 0.000 0.276 27 G C 0.367 175.273 174.900 0.010 0.000 1.346 27 G CA -0.464 44.666 45.100 0.050 0.000 1.034 27 G HN 0.767 nan 8.290 nan 0.000 0.512 28 G N -0.421 108.373 108.800 -0.010 0.000 2.202 28 G HA2 0.383 4.345 3.960 0.003 0.000 0.251 28 G HA3 0.383 4.345 3.960 0.003 0.000 0.251 28 G C -0.076 174.756 174.900 -0.114 0.000 1.219 28 G CA -0.026 45.040 45.100 -0.056 0.000 0.943 28 G HN 0.328 nan 8.290 nan 0.000 0.465 29 Q N 0.693 120.413 119.800 -0.133 0.000 2.333 29 Q HA 0.481 4.823 4.340 0.003 0.000 0.265 29 Q C 0.160 175.993 176.000 -0.278 0.000 0.989 29 Q CA -0.603 55.096 55.803 -0.173 0.000 0.842 29 Q CB 1.948 30.619 28.738 -0.111 0.000 1.262 29 Q HN 0.604 nan 8.270 nan 0.000 0.451 30 V N -1.478 118.192 119.914 -0.406 0.000 3.126 30 V HA 0.950 5.072 4.120 0.003 0.000 0.314 30 V C -0.309 175.557 176.094 -0.380 0.000 1.138 30 V CA -1.420 60.528 62.300 -0.587 0.000 1.034 30 V CB 1.664 32.648 31.823 -1.399 0.000 1.075 30 V HN 0.739 nan 8.190 nan 0.000 0.442 31 A N 0.787 123.432 122.820 -0.292 0.000 2.454 31 A HA 0.347 4.669 4.320 0.003 0.000 0.260 31 A C 0.834 178.388 177.584 -0.051 0.000 1.106 31 A CA 0.033 52.000 52.037 -0.116 0.000 0.780 31 A CB -0.225 18.757 19.000 -0.030 0.000 1.044 31 A HN 0.962 nan 8.150 nan 0.000 0.498 32 D N 0.596 120.979 120.400 -0.028 0.000 2.149 32 D HA -0.112 4.530 4.640 0.003 0.000 0.198 32 D C 0.141 176.477 176.300 0.060 0.000 0.990 32 D CA 1.868 55.880 54.000 0.020 0.000 0.839 32 D CB 0.196 41.002 40.800 0.009 0.000 0.948 32 D HN 0.683 nan 8.370 nan 0.000 0.460 33 D N -0.674 119.757 120.400 0.052 0.000 2.464 33 D HA 0.138 4.780 4.640 0.003 0.000 0.243 33 D C -2.304 174.047 176.300 0.085 0.000 1.104 33 D CA -2.099 51.941 54.000 0.067 0.000 0.883 33 D CB 1.521 42.347 40.800 0.043 0.000 1.050 33 D HN -0.042 nan 8.370 nan 0.000 0.524 34 P HA 0.067 nan 4.420 nan 0.000 0.253 34 P C 0.625 177.996 177.300 0.118 0.000 1.459 34 P CA 0.032 63.236 63.100 0.173 0.000 0.908 34 P CB -0.050 31.854 31.700 0.340 0.000 1.470 35 S N -1.990 113.758 115.700 0.079 0.000 2.527 35 S HA 0.157 4.629 4.470 0.003 0.000 0.222 35 S C 1.268 175.897 174.600 0.049 0.000 0.985 35 S CA -0.015 58.219 58.200 0.056 0.000 0.921 35 S CB -0.740 62.484 63.200 0.041 0.000 0.772 35 S HN 0.191 nan 8.310 nan 0.000 0.529 36 G N 1.920 110.751 108.800 0.051 0.000 2.616 36 G HA2 0.444 4.406 3.960 0.003 0.000 0.268 36 G HA3 0.444 4.406 3.960 0.003 0.000 0.268 36 G C -0.397 174.531 174.900 0.047 0.000 1.213 36 G CA -0.277 44.847 45.100 0.041 0.000 0.926 36 G HN 0.481 nan 8.290 nan 0.000 0.523 37 D N -1.126 119.296 120.400 0.037 0.000 2.414 37 D HA 0.061 4.703 4.640 0.003 0.000 0.251 37 D C 1.545 177.872 176.300 0.045 0.000 1.252 37 D CA -0.761 53.263 54.000 0.040 0.000 0.999 37 D CB 0.537 41.355 40.800 0.029 0.000 1.093 37 D HN 0.158 nan 8.370 nan 0.000 0.515 38 I N -0.486 120.114 120.570 0.051 0.000 2.264 38 I HA -0.284 3.888 4.170 0.003 0.000 0.248 38 I C 2.002 178.134 176.117 0.026 0.000 1.111 38 I CA 1.786 63.116 61.300 0.050 0.000 1.382 38 I CB -0.462 37.575 38.000 0.062 0.000 1.060 38 I HN 0.350 nan 8.210 nan 0.000 0.418 39 Q N 0.146 119.959 119.800 0.022 0.000 2.050 39 Q HA -0.241 4.101 4.340 0.003 0.000 0.202 39 Q C 1.995 177.995 176.000 -0.001 0.000 0.980 39 Q CA 2.129 57.939 55.803 0.012 0.000 0.840 39 Q CB -0.418 28.331 28.738 0.019 0.000 0.898 39 Q HN 0.646 nan 8.270 nan 0.000 0.424 40 D N -0.097 120.308 120.400 0.007 0.000 2.097 40 D HA -0.188 4.454 4.640 0.003 0.000 0.195 40 D C 1.736 178.027 176.300 -0.015 0.000 0.989 40 D CA 1.365 55.367 54.000 0.002 0.000 0.827 40 D CB 0.091 40.900 40.800 0.015 0.000 0.966 40 D HN 0.249 nan 8.370 nan 0.000 0.456 41 Q N -0.755 119.042 119.800 -0.005 0.000 2.119 41 Q HA -0.090 4.252 4.340 0.003 0.000 0.201 41 Q C 2.215 178.176 176.000 -0.065 0.000 0.972 41 Q CA 1.604 57.395 55.803 -0.019 0.000 0.847 41 Q CB -0.112 28.636 28.738 0.016 0.000 0.903 41 Q HN 0.331 nan 8.270 nan 0.000 0.433 42 T N 0.954 115.470 114.554 -0.063 0.000 2.746 42 T HA -0.125 4.227 4.350 0.003 0.000 0.267 42 T C 1.769 176.329 174.700 -0.233 0.000 1.039 42 T CA 1.159 63.193 62.100 -0.109 0.000 1.142 42 T CB -0.118 68.716 68.868 -0.056 0.000 0.866 42 T HN 0.257 nan 8.240 nan 0.000 0.444 43 R N 0.983 121.367 120.500 -0.195 0.000 2.073 43 R HA -0.069 4.273 4.340 0.003 0.000 0.234 43 R C 2.793 178.946 176.300 -0.244 0.000 1.134 43 R CA 1.355 57.298 56.100 -0.261 0.000 0.952 43 R CB -0.304 29.952 30.300 -0.073 0.000 0.850 43 R HN 0.502 nan 8.270 nan 0.000 0.433 44 Q N 0.446 120.164 119.800 -0.136 0.000 2.077 44 Q HA -0.190 4.152 4.340 0.003 0.000 0.206 44 Q C 2.201 178.115 176.000 -0.145 0.000 0.989 44 Q CA 1.604 57.345 55.803 -0.102 0.000 0.853 44 Q CB -0.206 28.493 28.738 -0.065 0.000 0.907 44 Q HN 0.390 nan 8.270 nan 0.000 0.418 45 I N 0.328 120.789 120.570 -0.181 0.000 2.202 45 I HA -0.290 3.882 4.170 0.003 0.000 0.242 45 I C 2.144 178.113 176.117 -0.246 0.000 1.091 45 I CA 1.048 62.237 61.300 -0.185 0.000 1.368 45 I CB -0.192 37.709 38.000 -0.165 0.000 1.058 45 I HN 0.187 nan 8.210 nan 0.000 0.410 46 L N 0.216 121.167 121.223 -0.453 0.000 2.131 46 L HA -0.203 4.139 4.340 0.003 0.000 0.210 46 L C 2.473 179.103 176.870 -0.399 0.000 1.092 46 L CA 1.334 55.751 54.840 -0.706 0.000 0.759 46 L CB -0.609 40.399 42.059 -1.751 0.000 0.903 46 L HN 0.272 nan 8.230 nan 0.000 0.435 47 E N 0.039 120.082 120.200 -0.263 0.000 2.051 47 E HA -0.258 4.094 4.350 0.003 0.000 0.192 47 E C 1.840 178.448 176.600 0.013 0.000 0.991 47 E CA 1.549 57.982 56.400 0.056 0.000 0.799 47 E CB -0.168 29.563 29.700 0.052 0.000 0.748 47 E HN 0.396 nan 8.360 nan 0.000 0.449 48 N N 0.790 119.461 118.700 -0.048 0.000 2.188 48 N HA -0.108 4.634 4.740 0.003 0.000 0.184 48 N C 1.688 177.177 175.510 -0.036 0.000 1.018 48 N CA 0.772 53.799 53.050 -0.038 0.000 0.858 48 N CB -0.029 38.426 38.487 -0.053 0.000 0.989 48 N HN 0.077 nan 8.380 nan 0.000 0.426 49 I N 0.079 120.620 120.570 -0.048 0.000 2.208 49 I HA -0.262 3.910 4.170 0.003 0.000 0.245 49 I C 1.810 177.922 176.117 -0.009 0.000 1.097 49 I CA 1.322 62.606 61.300 -0.027 0.000 1.363 49 I CB -0.341 37.644 38.000 -0.025 0.000 1.051 49 I HN 0.187 nan 8.210 nan 0.000 0.413 50 D N 0.492 120.910 120.400 0.031 0.000 2.104 50 D HA -0.229 4.413 4.640 0.003 0.000 0.194 50 D C 2.310 178.578 176.300 -0.055 0.000 0.994 50 D CA 1.227 55.240 54.000 0.022 0.000 0.830 50 D CB -0.065 40.804 40.800 0.115 0.000 0.959 50 D HN 0.112 nan 8.370 nan 0.000 0.452 51 R N -0.100 120.379 120.500 -0.034 0.000 2.073 51 R HA -0.098 4.244 4.340 0.003 0.000 0.234 51 R C 2.391 178.646 176.300 -0.075 0.000 1.134 51 R CA 0.981 57.050 56.100 -0.051 0.000 0.952 51 R CB -0.375 29.911 30.300 -0.025 0.000 0.850 51 R HN 0.235 nan 8.270 nan 0.000 0.433 52 L N 0.706 121.888 121.223 -0.068 0.000 2.017 52 L HA -0.205 4.137 4.340 0.003 0.000 0.208 52 L C 2.536 179.322 176.870 -0.139 0.000 1.073 52 L CA 1.219 56.002 54.840 -0.095 0.000 0.745 52 L CB -0.405 41.617 42.059 -0.061 0.000 0.894 52 L HN 0.274 nan 8.230 nan 0.000 0.432 53 L N -0.835 120.320 121.223 -0.114 0.000 2.012 53 L HA -0.266 4.076 4.340 0.003 0.000 0.210 53 L C 2.706 179.472 176.870 -0.173 0.000 1.073 53 L CA 1.462 56.225 54.840 -0.128 0.000 0.748 53 L CB -0.526 41.474 42.059 -0.099 0.000 0.891 53 L HN 0.343 nan 8.230 nan 0.000 0.431 54 Q N -0.538 119.122 119.800 -0.233 0.000 2.224 54 Q HA -0.169 4.173 4.340 0.003 0.000 0.203 54 Q C 2.382 178.321 176.000 -0.102 0.000 0.970 54 Q CA 1.614 57.216 55.803 -0.335 0.000 0.865 54 Q CB -0.136 28.313 28.738 -0.482 0.000 0.922 54 Q HN 0.617 nan 8.270 nan 0.000 0.445 55 S N 0.194 115.824 115.700 -0.118 0.000 2.442 55 S HA -0.092 4.380 4.470 0.003 0.000 0.236 55 S C 1.759 176.276 174.600 -0.139 0.000 1.007 55 S CA 1.172 59.310 58.200 -0.103 0.000 0.965 55 S CB -0.245 62.873 63.200 -0.138 0.000 0.773 55 S HN 0.315 nan 8.310 nan 0.000 0.504 56 V N -3.147 116.659 119.914 -0.181 0.000 3.319 56 V HA 0.741 4.863 4.120 0.003 0.000 0.317 56 V C 1.271 177.344 176.094 -0.034 0.000 1.411 56 V CA -0.024 62.181 62.300 -0.158 0.000 1.112 56 V CB -0.747 30.900 31.823 -0.294 0.000 1.031 56 V HN 0.760 nan 8.190 nan 0.000 0.448 57 G N 0.166 108.985 108.800 0.032 0.000 2.141 57 G HA2 -0.261 3.701 3.960 0.003 0.000 0.242 57 G HA3 -0.261 3.701 3.960 0.003 0.000 0.242 57 G C 0.237 175.218 174.900 0.135 0.000 0.982 57 G CA 0.541 45.704 45.100 0.104 0.000 0.662 57 G HN 1.011 nan 8.290 nan 0.000 0.527 58 S N -0.237 115.486 115.700 0.038 0.000 2.718 58 S HA 0.766 5.238 4.470 0.003 0.000 0.292 58 S C -0.104 174.443 174.600 -0.088 0.000 1.125 58 S CA 0.722 58.925 58.200 0.005 0.000 1.013 58 S CB 1.337 64.517 63.200 -0.033 0.000 1.192 58 S HN 1.148 nan 8.310 nan 0.000 0.535 59 D N -1.806 118.536 120.400 -0.097 0.000 2.725 59 D HA 0.230 4.872 4.640 0.003 0.000 0.292 59 D C 0.132 176.396 176.300 -0.059 0.000 1.288 59 D CA -0.792 53.115 54.000 -0.154 0.000 0.784 59 D CB 0.298 41.005 40.800 -0.154 0.000 1.308 59 D HN 0.504 nan 8.370 nan 0.000 0.429 60 R N -0.286 120.188 120.500 -0.042 0.000 2.316 60 R HA 0.141 4.483 4.340 0.003 0.000 0.202 60 R C 1.162 177.562 176.300 0.166 0.000 1.029 60 R CA 1.047 57.206 56.100 0.097 0.000 1.018 60 R CB -0.413 29.897 30.300 0.018 0.000 0.888 60 R HN 0.416 nan 8.270 nan 0.000 0.471 61 G N 0.298 109.119 108.800 0.036 0.000 2.985 61 G HA2 -0.063 3.899 3.960 0.003 0.000 0.209 61 G HA3 -0.063 3.899 3.960 0.003 0.000 0.209 61 G C 0.766 175.661 174.900 -0.009 0.000 1.165 61 G CA -0.258 44.852 45.100 0.018 0.000 0.776 61 G HN 0.366 nan 8.290 nan 0.000 0.541 62 Q N 0.149 119.945 119.800 -0.006 0.000 2.155 62 Q HA 0.226 4.568 4.340 0.003 0.000 0.220 62 Q C -0.229 175.760 176.000 -0.019 0.000 0.819 62 Q CA -0.224 55.568 55.803 -0.018 0.000 1.032 62 Q CB 1.803 30.529 28.738 -0.020 0.000 1.151 62 Q HN 0.233 nan 8.270 nan 0.000 0.487 63 V N 1.214 121.121 119.914 -0.011 0.000 2.732 63 V HA 0.087 4.209 4.120 0.003 0.000 0.297 63 V C 1.129 177.194 176.094 -0.049 0.000 1.060 63 V CA 0.259 62.547 62.300 -0.020 0.000 1.038 63 V CB 1.289 33.123 31.823 0.018 0.000 1.003 63 V HN 0.319 nan 8.190 nan 0.000 0.481 64 L N 2.432 123.629 121.223 -0.042 0.000 2.433 64 L HA 0.254 4.596 4.340 0.003 0.000 0.200 64 L C 0.782 177.639 176.870 -0.022 0.000 1.059 64 L CA 0.558 55.374 54.840 -0.039 0.000 0.835 64 L CB 0.443 42.473 42.059 -0.049 0.000 1.076 64 L HN 0.801 nan 8.230 nan 0.000 0.481 65 S N -0.753 114.942 115.700 -0.010 0.000 2.540 65 S HA 0.728 5.199 4.470 0.003 0.000 0.275 65 S C -0.942 173.686 174.600 0.047 0.000 1.123 65 S CA -0.668 57.542 58.200 0.016 0.000 0.907 65 S CB 2.464 65.670 63.200 0.011 0.000 1.081 65 S HN -0.164 nan 8.310 nan 0.000 0.476 66 V N 2.273 122.231 119.914 0.074 0.000 2.525 66 V HA 0.616 4.738 4.120 0.003 0.000 0.299 66 V C -0.302 175.809 176.094 0.030 0.000 1.034 66 V CA -0.691 61.669 62.300 0.099 0.000 0.863 66 V CB 1.668 33.650 31.823 0.266 0.000 0.999 66 V HN 0.966 nan 8.190 nan 0.000 0.423 67 R N 4.726 125.240 120.500 0.023 0.000 2.254 67 R HA 0.624 4.966 4.340 0.003 0.000 0.318 67 R C -1.004 175.289 176.300 -0.012 0.000 1.031 67 R CA -0.110 55.988 56.100 -0.003 0.000 0.905 67 R CB 0.498 30.804 30.300 0.010 0.000 1.050 67 R HN 0.708 nan 8.270 nan 0.000 0.456 68 I N 6.727 127.271 120.570 -0.043 0.000 2.382 68 I HA 0.272 4.444 4.170 0.003 0.000 0.286 68 I C -0.580 175.519 176.117 -0.029 0.000 1.002 68 I CA -0.718 60.555 61.300 -0.045 0.000 1.135 68 I CB 1.355 39.293 38.000 -0.103 0.000 1.288 68 I HN 0.383 nan 8.210 nan 0.000 0.448 69 L N 7.078 128.291 121.223 -0.016 0.000 2.265 69 L HA 0.492 4.834 4.340 0.003 0.000 0.289 69 L C -0.649 176.219 176.870 -0.003 0.000 1.033 69 L CA -0.603 54.232 54.840 -0.008 0.000 0.814 69 L CB 1.412 43.472 42.059 0.002 0.000 1.203 69 L HN 0.432 nan 8.230 nan 0.000 0.423 70 L N 2.887 124.107 121.223 -0.005 0.000 2.296 70 L HA 0.583 4.925 4.340 0.003 0.000 0.286 70 L C 0.892 177.733 176.870 -0.047 0.000 1.023 70 L CA 0.203 55.045 54.840 0.004 0.000 0.812 70 L CB 1.745 43.832 42.059 0.047 0.000 1.223 70 L HN 0.664 nan 8.230 nan 0.000 0.421 71 A N 3.912 126.670 122.820 -0.104 0.000 1.968 71 A HA 0.072 4.394 4.320 0.003 0.000 0.217 71 A C 0.416 177.688 177.584 -0.519 0.000 1.169 71 A CA 1.000 52.829 52.037 -0.345 0.000 0.638 71 A CB -0.378 18.335 19.000 -0.479 0.000 0.812 71 A HN 0.740 nan 8.150 nan 0.000 0.446 72 H N -2.072 117.024 119.070 0.044 0.000 2.782 72 H HA 0.293 4.851 4.556 0.003 0.000 0.347 72 H C 0.604 175.957 175.328 0.041 0.000 1.038 72 H CA -0.392 55.677 56.048 0.035 0.000 1.255 72 H CB 1.360 31.144 29.762 0.037 0.000 1.623 72 H HN 0.344 nan 8.280 nan 0.000 0.525 73 R N 2.155 122.735 120.500 0.132 0.000 2.103 73 R HA -0.144 4.198 4.340 0.003 0.000 0.242 73 R C 1.552 177.921 176.300 0.115 0.000 1.142 73 R CA 1.989 58.135 56.100 0.077 0.000 0.960 73 R CB 0.209 30.526 30.300 0.029 0.000 0.858 73 R HN 0.656 nan 8.270 nan 0.000 0.439 74 E N -0.114 120.155 120.200 0.114 0.000 2.409 74 E HA -0.178 4.174 4.350 0.003 0.000 0.198 74 E C 0.259 176.925 176.600 0.111 0.000 1.024 74 E CA 1.042 57.498 56.400 0.094 0.000 0.861 74 E CB -0.035 29.697 29.700 0.053 0.000 0.788 74 E HN 0.383 nan 8.360 nan 0.000 0.521 75 D N -0.168 120.319 120.400 0.146 0.000 2.339 75 D HA -0.016 4.626 4.640 0.003 0.000 0.217 75 D C 1.190 177.576 176.300 0.142 0.000 1.050 75 D CA 0.011 54.090 54.000 0.132 0.000 0.856 75 D CB -0.274 40.616 40.800 0.150 0.000 0.922 75 D HN 0.215 nan 8.370 nan 0.000 0.518 76 Y N 2.056 122.373 120.300 0.027 0.000 2.145 76 Y HA -0.213 4.339 4.550 0.003 0.000 0.286 76 Y C 2.226 178.132 175.900 0.010 0.000 1.145 76 Y CA 1.766 59.870 58.100 0.006 0.000 1.148 76 Y CB -0.311 38.146 38.460 -0.005 0.000 0.981 76 Y HN -0.020 nan 8.280 nan 0.000 0.507 77 A N -0.029 122.789 122.820 -0.003 0.000 1.902 77 A HA -0.114 4.207 4.320 0.003 0.000 0.217 77 A C 2.499 180.039 177.584 -0.073 0.000 1.181 77 A CA 1.781 53.767 52.037 -0.085 0.000 0.623 77 A CB -1.679 17.328 19.000 0.012 0.000 0.818 77 A HN 0.593 nan 8.150 nan 0.000 0.443 78 G N -0.123 108.666 108.800 -0.018 0.000 2.402 78 G HA2 -0.120 3.842 3.960 0.003 0.000 0.216 78 G HA3 -0.120 3.842 3.960 0.003 0.000 0.216 78 G C 1.499 176.394 174.900 -0.008 0.000 1.162 78 G CA 1.152 46.251 45.100 -0.001 0.000 0.777 78 G HN 0.578 nan 8.290 nan 0.000 0.539 79 L N 1.273 122.479 121.223 -0.028 0.000 2.012 79 L HA -0.073 4.269 4.340 0.003 0.000 0.210 79 L C 2.162 179.021 176.870 -0.018 0.000 1.073 79 L CA 2.198 57.023 54.840 -0.025 0.000 0.748 79 L CB -0.594 41.433 42.059 -0.053 0.000 0.891 79 L HN 0.081 nan 8.230 nan 0.000 0.431 80 N N -0.496 118.116 118.700 -0.146 0.000 2.331 80 N HA -0.193 4.548 4.740 0.003 0.000 0.180 80 N C 1.742 177.287 175.510 0.057 0.000 1.019 80 N CA 1.216 54.210 53.050 -0.093 0.000 0.881 80 N CB -0.304 38.000 38.487 -0.306 0.000 0.972 80 N HN 0.633 nan 8.380 nan 0.000 0.435 81 Q N 0.967 120.780 119.800 0.021 0.000 2.061 81 Q HA -0.114 4.228 4.340 0.003 0.000 0.204 81 Q C 1.680 177.737 176.000 0.095 0.000 0.984 81 Q CA 1.524 57.358 55.803 0.052 0.000 0.846 81 Q CB 0.135 28.890 28.738 0.028 0.000 0.902 81 Q HN 0.100 nan 8.270 nan 0.000 0.421 82 V N 0.318 120.291 119.914 0.098 0.000 2.307 82 V HA -0.236 3.886 4.120 0.003 0.000 0.245 82 V C 2.062 178.261 176.094 0.175 0.000 1.045 82 V CA 1.761 64.126 62.300 0.108 0.000 1.024 82 V CB -1.082 30.765 31.823 0.041 0.000 0.651 82 V HN 0.609 nan 8.190 nan 0.000 0.449 83 W N 1.613 122.930 121.300 0.029 0.000 2.304 83 W HA -0.243 4.418 4.660 0.002 0.000 0.315 83 W C 1.936 178.587 176.519 0.220 0.000 1.233 83 W CA 2.360 59.783 57.345 0.131 0.000 1.261 83 W CB -0.326 29.190 29.460 0.094 0.000 1.150 83 W HN 0.356 nan 8.180 nan 0.000 0.494 84 D N -0.350 120.258 120.400 0.347 0.000 2.312 84 D HA -0.132 4.509 4.640 0.003 0.000 0.211 84 D C 1.869 178.250 176.300 0.133 0.000 0.964 84 D CA 1.176 55.319 54.000 0.237 0.000 0.877 84 D CB -0.391 40.520 40.800 0.185 0.000 0.924 84 D HN 0.433 nan 8.370 nan 0.000 0.515 85 Q N -1.334 118.538 119.800 0.121 0.000 2.319 85 Q HA 0.031 4.373 4.340 0.003 0.000 0.202 85 Q C 1.426 177.444 176.000 0.029 0.000 0.896 85 Q CA -0.077 55.768 55.803 0.069 0.000 0.942 85 Q CB 0.600 29.385 28.738 0.078 0.000 1.083 85 Q HN 0.393 nan 8.270 nan 0.000 0.510 86 W N -0.308 120.844 121.300 -0.246 0.000 2.699 86 W HA 0.176 4.837 4.660 0.002 0.000 0.267 86 W C -0.548 175.640 176.519 -0.551 0.000 1.182 86 W CA 0.257 57.312 57.345 -0.484 0.000 1.453 86 W CB 0.565 29.547 29.460 -0.796 0.000 1.054 86 W HN -0.092 nan 8.180 nan 0.000 0.595 87 F N 2.567 122.432 119.950 -0.142 0.000 2.397 87 F HA 0.354 4.882 4.527 0.003 0.000 0.331 87 F C -1.479 174.222 175.800 -0.166 0.000 1.090 87 F CA -2.486 55.396 58.000 -0.198 0.000 1.065 87 F CB -0.496 38.370 39.000 -0.223 0.000 1.184 87 F HN -0.278 nan 8.300 nan 0.000 0.499 88 P HA -0.052 nan 4.420 nan 0.000 0.267 88 P C -0.477 176.837 177.300 0.023 0.000 1.200 88 P CA -0.237 62.858 63.100 -0.010 0.000 0.772 88 P CB 0.426 32.109 31.700 -0.029 0.000 0.855 89 E N 1.159 121.363 120.200 0.006 0.000 2.480 89 E HA 0.132 4.484 4.350 0.003 0.000 0.258 89 E C 1.149 177.756 176.600 0.012 0.000 0.984 89 E CA 0.863 57.272 56.400 0.016 0.000 0.930 89 E CB -0.543 29.162 29.700 0.007 0.000 0.936 89 E HN 0.779 nan 8.360 nan 0.000 0.466 90 G N 4.709 113.519 108.800 0.017 0.000 2.179 90 G HA2 -0.337 3.625 3.960 0.003 0.000 0.260 90 G HA3 -0.337 3.625 3.960 0.003 0.000 0.260 90 G C 0.772 175.668 174.900 -0.007 0.000 0.977 90 G CA 0.565 45.669 45.100 0.008 0.000 0.641 90 G HN 0.662 nan 8.290 nan 0.000 0.533 91 R N 0.227 120.719 120.500 -0.013 0.000 2.472 91 R HA 0.590 4.932 4.340 0.003 0.000 0.279 91 R C 1.230 177.461 176.300 -0.116 0.000 0.953 91 R CA 0.327 56.405 56.100 -0.037 0.000 1.088 91 R CB 0.723 31.014 30.300 -0.015 0.000 1.197 91 R HN 0.552 nan 8.270 nan 0.000 0.536 92 A N 3.494 126.214 122.820 -0.168 0.000 2.498 92 A HA 0.238 4.560 4.320 0.003 0.000 0.239 92 A C -1.868 175.510 177.584 -0.344 0.000 1.068 92 A CA -0.861 50.873 52.037 -0.504 0.000 0.766 92 A CB -0.126 18.676 19.000 -0.330 0.000 1.003 92 A HN 0.003 nan 8.150 nan 0.000 0.497 93 P HA 0.231 nan 4.420 nan 0.000 0.276 93 P C 0.215 177.520 177.300 0.009 0.000 1.252 93 P CA -0.147 62.858 63.100 -0.158 0.000 0.802 93 P CB 0.306 31.925 31.700 -0.136 0.000 1.035 94 T N -0.642 113.915 114.554 0.005 0.000 2.903 94 T HA 0.333 4.685 4.350 0.003 0.000 0.314 94 T C 0.344 175.058 174.700 0.023 0.000 1.078 94 T CA -0.332 61.777 62.100 0.015 0.000 1.114 94 T CB 0.121 68.989 68.868 0.000 0.000 0.987 94 T HN 0.671 nan 8.240 nan 0.000 0.548 95 R N 0.302 120.785 120.500 -0.029 0.000 2.739 95 R HA 0.780 5.122 4.340 0.003 0.000 0.271 95 R C -1.782 174.458 176.300 -0.099 0.000 1.010 95 R CA -1.453 54.587 56.100 -0.100 0.000 0.897 95 R CB 1.646 31.757 30.300 -0.315 0.000 1.236 95 R HN 0.847 nan 8.270 nan 0.000 0.466 96 A N 0.907 123.667 122.820 -0.100 0.000 2.429 96 A HA 0.569 4.891 4.320 0.003 0.000 0.289 96 A C -1.423 176.113 177.584 -0.079 0.000 1.043 96 A CA -0.768 51.224 52.037 -0.075 0.000 0.722 96 A CB 1.584 20.559 19.000 -0.042 0.000 1.243 96 A HN 0.833 nan 8.150 nan 0.000 0.415 97 C N 3.264 122.521 119.300 -0.072 0.000 2.408 97 C HA 0.946 5.408 4.460 0.003 0.000 0.321 97 C C 0.289 175.249 174.990 -0.050 0.000 1.245 97 C CA 0.427 59.414 59.018 -0.051 0.000 1.523 97 C CB 0.423 28.162 27.740 -0.002 0.000 2.178 97 C HN 1.486 nan 8.230 nan 0.000 0.488 98 S N 5.533 121.206 115.700 -0.046 0.000 2.651 98 S HA 0.732 5.203 4.470 0.003 0.000 0.279 98 S C -1.280 173.291 174.600 -0.048 0.000 1.148 98 S CA -0.816 57.349 58.200 -0.059 0.000 0.837 98 S CB 0.797 63.968 63.200 -0.049 0.000 1.138 98 S HN 0.796 nan 8.310 nan 0.000 0.478 99 L N 1.340 122.530 121.223 -0.056 0.000 2.326 99 L HA 0.766 5.108 4.340 0.003 0.000 0.278 99 L C 0.239 177.085 176.870 -0.040 0.000 1.092 99 L CA -0.375 54.436 54.840 -0.049 0.000 0.810 99 L CB 1.227 43.255 42.059 -0.053 0.000 1.153 99 L HN 1.008 nan 8.230 nan 0.000 0.439 100 A N 2.633 125.428 122.820 -0.042 0.000 2.549 100 A HA 0.442 4.764 4.320 0.003 0.000 0.297 100 A C -1.016 176.545 177.584 -0.039 0.000 1.061 100 A CA -0.618 51.402 52.037 -0.028 0.000 0.690 100 A CB 1.604 20.599 19.000 -0.009 0.000 1.287 100 A HN 0.702 nan 8.150 nan 0.000 0.402 101 E N 1.787 121.972 120.200 -0.025 0.000 2.223 101 E HA 0.482 4.834 4.350 0.003 0.000 0.282 101 E C -0.850 175.758 176.600 0.013 0.000 1.046 101 E CA -0.231 56.155 56.400 -0.024 0.000 0.857 101 E CB 0.375 30.062 29.700 -0.020 0.000 1.055 101 E HN 0.551 nan 8.360 nan 0.000 0.409 102 L N 4.571 125.815 121.223 0.035 0.000 2.387 102 L HA 0.228 4.570 4.340 0.003 0.000 0.266 102 L C 1.486 178.383 176.870 0.045 0.000 1.059 102 L CA -1.108 53.812 54.840 0.133 0.000 0.801 102 L CB 0.551 42.797 42.059 0.311 0.000 1.223 102 L HN 0.640 nan 8.230 nan 0.000 0.456 103 I N -0.475 120.142 120.570 0.079 0.000 2.252 103 I HA -0.116 4.056 4.170 0.003 0.000 0.245 103 I C 0.902 176.784 176.117 -0.393 0.000 1.102 103 I CA 1.333 62.571 61.300 -0.102 0.000 1.385 103 I CB -0.705 37.300 38.000 0.008 0.000 1.064 103 I HN 0.648 nan 8.210 nan 0.000 0.414 104 D N 1.265 121.108 120.400 -0.929 0.000 2.274 104 D HA 0.162 4.803 4.640 0.003 0.000 0.239 104 D C -1.876 174.050 176.300 -0.623 0.000 1.104 104 D CA -2.009 51.356 54.000 -1.057 0.000 0.840 104 D CB 2.450 41.990 40.800 -2.099 0.000 1.100 104 D HN -0.083 nan 8.370 nan 0.000 0.477 105 P HA 0.020 nan 4.420 nan 0.000 0.228 105 P C 0.967 178.230 177.300 -0.063 0.000 1.151 105 P CA 0.679 63.698 63.100 -0.135 0.000 0.770 105 P CB 0.337 31.986 31.700 -0.084 0.000 0.786 106 R N -2.132 118.280 120.500 -0.147 0.000 2.193 106 R HA -0.017 4.325 4.340 0.003 0.000 0.213 106 R C 0.313 176.714 176.300 0.167 0.000 1.055 106 R CA 0.276 56.373 56.100 -0.004 0.000 0.995 106 R CB -0.125 30.163 30.300 -0.021 0.000 0.893 106 R HN 0.216 nan 8.270 nan 0.000 0.459 107 W N 1.529 122.847 121.300 0.030 0.000 2.303 107 W HA 0.164 4.826 4.660 0.003 0.000 0.318 107 W C 1.042 177.573 176.519 0.019 0.000 1.362 107 W CA -0.694 56.662 57.345 0.018 0.000 1.234 107 W CB 0.139 29.600 29.460 0.002 0.000 1.248 107 W HN 0.016 nan 8.180 nan 0.000 0.546 108 R N 1.388 122.035 120.500 0.245 0.000 2.265 108 R HA 0.249 4.591 4.340 0.003 0.000 0.194 108 R C -0.120 176.238 176.300 0.096 0.000 0.931 108 R CA 0.165 56.366 56.100 0.169 0.000 1.032 108 R CB 0.777 31.181 30.300 0.174 0.000 0.980 108 R HN 0.200 nan 8.270 nan 0.000 0.497 109 V N 0.099 120.060 119.914 0.079 0.000 3.167 109 V HA 0.287 4.409 4.120 0.003 0.000 0.293 109 V C -1.812 174.260 176.094 -0.037 0.000 1.379 109 V CA -0.721 61.592 62.300 0.022 0.000 1.019 109 V CB 2.444 34.274 31.823 0.011 0.000 1.115 109 V HN 0.166 nan 8.190 nan 0.000 0.442 113 V N 5.855 125.801 119.914 0.053 0.000 2.656 113 V HA 0.630 4.752 4.120 0.003 0.000 0.307 113 V C -0.448 175.647 176.094 0.002 0.000 1.051 113 V CA -0.774 61.550 62.300 0.041 0.000 0.893 113 V CB 2.447 34.294 31.823 0.039 0.000 0.999 113 V HN 0.426 nan 8.190 nan 0.000 0.426 114 V N 3.142 123.028 119.914 -0.046 0.000 2.495 114 V HA 0.950 5.072 4.120 0.003 0.000 0.298 114 V C 0.174 176.182 176.094 -0.143 0.000 1.031 114 V CA -0.249 61.939 62.300 -0.187 0.000 0.871 114 V CB 1.570 33.270 31.823 -0.206 0.000 0.988 114 V HN 1.106 nan 8.190 nan 0.000 0.432 115 A N 3.317 126.028 122.820 -0.181 0.000 2.532 115 A HA 1.016 5.338 4.320 0.003 0.000 0.290 115 A C -0.412 177.108 177.584 -0.108 0.000 1.143 115 A CA -0.278 51.697 52.037 -0.103 0.000 0.728 115 A CB 1.797 20.761 19.000 -0.060 0.000 1.317 115 A HN 1.339 nan 8.150 nan 0.000 0.414 116 A N 0.359 123.142 122.820 -0.061 0.000 2.282 116 A HA 0.796 5.117 4.320 0.003 0.000 0.319 116 A C 0.063 177.638 177.584 -0.015 0.000 1.121 116 A CA -0.600 51.414 52.037 -0.038 0.000 0.836 116 A CB 0.775 19.762 19.000 -0.022 0.000 1.146 116 A HN 0.667 nan 8.150 nan 0.000 0.494 117 R N 1.632 122.134 120.500 0.004 0.000 2.443 117 R HA 0.271 4.613 4.340 0.003 0.000 0.287 117 R C -1.253 175.078 176.300 0.051 0.000 1.425 117 R CA -0.108 56.010 56.100 0.030 0.000 1.300 117 R CB 0.357 30.673 30.300 0.027 0.000 1.129 117 R HN 0.839 nan 8.270 nan 0.000 0.577 118 E N 0.579 120.825 120.200 0.077 0.000 2.263 118 E HA 0.608 4.960 4.350 0.003 0.000 0.264 118 E C 0.236 176.932 176.600 0.160 0.000 0.923 118 E CA -0.334 56.118 56.400 0.087 0.000 0.802 118 E CB 1.964 31.704 29.700 0.067 0.000 1.228 118 E HN 0.701 nan 8.360 nan 0.000 0.417 119 G N 1.058 109.895 108.800 0.062 0.000 2.782 119 G HA2 -0.254 3.708 3.960 0.003 0.000 0.228 119 G HA3 -0.254 3.708 3.960 0.003 0.000 0.228 119 G C -0.620 174.174 174.900 -0.177 0.000 1.372 119 G CA -0.286 44.726 45.100 -0.147 0.000 0.862 119 G HN 0.693 nan 8.290 nan 0.000 0.547 120 H N 0.953 119.689 119.070 -0.556 0.000 2.336 120 H HA 0.385 4.943 4.556 0.003 0.000 0.230 120 H C -0.163 174.755 175.328 -0.684 0.000 1.426 120 H CA -0.328 55.445 56.048 -0.458 0.000 1.359 120 H CB -0.144 29.433 29.762 -0.307 0.000 1.555 120 H HN 0.534 nan 8.280 nan 0.000 0.512 121 H N 1.683 120.509 119.070 -0.407 0.000 2.562 121 H HA 0.211 4.769 4.556 0.004 0.000 0.314 121 H C -0.014 174.891 175.328 -0.706 0.000 1.079 121 H CA -0.374 55.390 56.048 -0.474 0.000 1.349 121 H CB 0.675 30.286 29.762 -0.252 0.000 1.432 121 H HN 0.468 nan 8.280 nan 0.000 0.479 122 H N 2.869 121.725 119.070 -0.357 0.000 2.472 122 H HA 0.328 4.886 4.556 0.003 0.000 0.335 122 H C 0.151 175.143 175.328 -0.561 0.000 1.136 122 H CA -0.303 55.538 56.048 -0.345 0.000 1.264 122 H CB 1.097 30.732 29.762 -0.211 0.000 1.486 122 H HN 0.718 nan 8.280 nan 0.000 0.517 123 H N 0.000 119.120 119.070 0.083 0.000 2.539 123 H HA 0.000 4.558 4.556 0.003 0.000 0.296 123 H CA 0.000 56.066 56.048 0.029 0.000 1.023 123 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496