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 3fu1_1_A DATA FIRST_RESID 23 DATA SEQUENCE GAMGNKEKAD QQKAVTDIVA LENALDMYKL DNSVYPTTDQ GLEALVTKPT DATA SEQUENCE NPEPRNYREG GYIKRLPKDP WGNDYQYLSP GDKGTIDVFT LGADGQEGGE DATA SEQUENCE GTGADIGNWN IQDFQ 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 23 G C 0.000 174.912 174.900 0.021 0.000 0.946 23 G CA 0.000 45.111 45.100 0.018 0.000 0.502 24 A N 1.442 124.274 122.820 0.019 0.000 2.462 24 A HA 0.580 4.912 4.320 0.019 0.000 0.243 24 A C 0.857 178.457 177.584 0.026 0.000 1.076 24 A CA 0.009 52.058 52.037 0.021 0.000 0.773 24 A CB 0.333 19.343 19.000 0.017 0.000 1.010 24 A HN 1.234 nan 8.150 nan 0.000 0.493 25 M N 2.443 122.062 119.600 0.032 0.000 2.245 25 M HA 0.263 4.755 4.480 0.019 0.000 0.335 25 M C 0.734 177.053 176.300 0.032 0.000 1.155 25 M CA 1.055 56.378 55.300 0.039 0.000 1.055 25 M CB 0.192 32.821 32.600 0.048 0.000 1.670 25 M HN 0.786 nan 8.290 nan 0.000 0.447 26 G N 2.311 111.130 108.800 0.032 0.000 2.705 26 G HA2 0.160 4.131 3.960 0.019 0.000 0.299 26 G HA3 0.160 4.131 3.960 0.019 0.000 0.299 26 G C 0.241 175.154 174.900 0.023 0.000 1.315 26 G CA -0.504 44.610 45.100 0.024 0.000 1.045 26 G HN 0.846 nan 8.290 nan 0.000 0.517 27 N N -0.398 118.311 118.700 0.015 0.000 2.036 27 N HA -0.172 4.579 4.740 0.019 0.000 0.195 27 N C 1.932 177.444 175.510 0.003 0.000 1.037 27 N CA 2.017 55.072 53.050 0.008 0.000 0.855 27 N CB -0.104 38.384 38.487 0.002 0.000 1.033 27 N HN 0.368 nan 8.380 nan 0.000 0.423 28 K N 1.122 121.524 120.400 0.003 0.000 2.026 28 K HA -0.084 4.248 4.320 0.019 0.000 0.208 28 K C 2.012 178.612 176.600 -0.000 0.000 1.048 28 K CA 1.621 57.904 56.287 -0.008 0.000 0.929 28 K CB -0.672 31.826 32.500 -0.002 0.000 0.713 28 K HN 0.432 nan 8.250 nan 0.000 0.439 29 E N -0.136 120.083 120.200 0.032 0.000 2.077 29 E HA -0.247 4.115 4.350 0.019 0.000 0.193 29 E C 1.780 178.413 176.600 0.055 0.000 0.989 29 E CA 1.378 57.817 56.400 0.064 0.000 0.800 29 E CB -0.104 29.645 29.700 0.082 0.000 0.746 29 E HN 0.118 nan 8.360 nan 0.000 0.452 30 K N 0.751 121.177 120.400 0.043 0.000 2.026 30 K HA -0.101 4.230 4.320 0.019 0.000 0.208 30 K C 1.793 178.403 176.600 0.017 0.000 1.048 30 K CA 1.603 57.915 56.287 0.042 0.000 0.929 30 K CB -0.597 31.924 32.500 0.035 0.000 0.713 30 K HN 0.183 nan 8.250 nan 0.000 0.439 31 A N 1.007 123.823 122.820 -0.007 0.000 1.908 31 A HA -0.194 4.138 4.320 0.019 0.000 0.218 31 A C 1.800 179.341 177.584 -0.072 0.000 1.181 31 A CA 2.126 54.142 52.037 -0.035 0.000 0.627 31 A CB -0.824 18.150 19.000 -0.044 0.000 0.818 31 A HN 0.448 nan 8.150 nan 0.000 0.445 32 D N -0.769 119.567 120.400 -0.106 0.000 2.104 32 D HA -0.208 4.444 4.640 0.019 0.000 0.194 32 D C 2.086 178.308 176.300 -0.130 0.000 0.994 32 D CA 1.667 55.536 54.000 -0.218 0.000 0.830 32 D CB -0.550 40.062 40.800 -0.313 0.000 0.959 32 D HN 0.726 nan 8.370 nan 0.000 0.452 33 Q N 0.476 120.265 119.800 -0.018 0.000 2.077 33 Q HA -0.238 4.114 4.340 0.019 0.000 0.206 33 Q C 2.019 178.018 176.000 -0.001 0.000 0.989 33 Q CA 1.517 57.326 55.803 0.010 0.000 0.853 33 Q CB -0.029 28.761 28.738 0.086 0.000 0.907 33 Q HN 0.374 nan 8.270 nan 0.000 0.418 34 Q N 0.215 120.018 119.800 0.005 0.000 2.124 34 Q HA -0.183 4.169 4.340 0.019 0.000 0.202 34 Q C 2.096 178.087 176.000 -0.016 0.000 0.977 34 Q CA 1.515 57.321 55.803 0.005 0.000 0.850 34 Q CB -0.107 28.634 28.738 0.004 0.000 0.901 34 Q HN 0.318 nan 8.270 nan 0.000 0.429 35 K N 0.829 121.204 120.400 -0.040 0.000 2.026 35 K HA -0.173 4.159 4.320 0.019 0.000 0.208 35 K C 2.082 178.683 176.600 0.001 0.000 1.048 35 K CA 1.276 57.539 56.287 -0.040 0.000 0.929 35 K CB -0.195 32.255 32.500 -0.084 0.000 0.713 35 K HN 0.148 nan 8.250 nan 0.000 0.439 36 A N 0.742 123.571 122.820 0.016 0.000 1.883 36 A HA -0.134 4.197 4.320 0.019 0.000 0.217 36 A C 2.290 179.888 177.584 0.023 0.000 1.186 36 A CA 1.887 53.992 52.037 0.113 0.000 0.624 36 A CB -0.815 18.242 19.000 0.095 0.000 0.822 36 A HN 0.198 nan 8.150 nan 0.000 0.444 37 V N -0.249 119.658 119.914 -0.012 0.000 2.295 37 V HA -0.246 3.885 4.120 0.019 0.000 0.246 37 V C 2.767 178.838 176.094 -0.038 0.000 1.049 37 V CA 2.524 64.814 62.300 -0.017 0.000 1.024 37 V CB -1.316 30.519 31.823 0.021 0.000 0.648 37 V HN 0.631 nan 8.190 nan 0.000 0.447 38 T N -0.296 114.236 114.554 -0.036 0.000 2.684 38 T HA -0.209 4.153 4.350 0.019 0.000 0.267 38 T C 1.643 176.286 174.700 -0.094 0.000 1.036 38 T CA 1.815 63.886 62.100 -0.049 0.000 1.148 38 T CB -0.387 68.459 68.868 -0.037 0.000 0.863 38 T HN 0.484 nan 8.240 nan 0.000 0.436 39 D N 0.753 121.067 120.400 -0.143 0.000 2.117 39 D HA 0.045 4.696 4.640 0.019 0.000 0.198 39 D C 2.092 178.153 176.300 -0.398 0.000 0.982 39 D CA 0.625 54.446 54.000 -0.298 0.000 0.828 39 D CB -0.356 40.171 40.800 -0.455 0.000 0.967 39 D HN 0.358 nan 8.370 nan 0.000 0.464 40 I N 0.436 120.802 120.570 -0.339 0.000 2.226 40 I HA -0.217 3.965 4.170 0.019 0.000 0.245 40 I C 2.368 178.409 176.117 -0.127 0.000 1.100 40 I CA 0.547 61.706 61.300 -0.235 0.000 1.374 40 I CB -0.064 37.864 38.000 -0.119 0.000 1.057 40 I HN -0.118 nan 8.210 nan 0.000 0.413 41 V N 0.941 120.800 119.914 -0.092 0.000 2.343 41 V HA -0.295 3.837 4.120 0.019 0.000 0.247 41 V C 2.687 178.752 176.094 -0.049 0.000 1.051 41 V CA 2.029 64.300 62.300 -0.048 0.000 1.036 41 V CB -0.953 30.853 31.823 -0.030 0.000 0.654 41 V HN 0.497 nan 8.190 nan 0.000 0.451 42 A N -0.343 122.431 122.820 -0.076 0.000 1.898 42 A HA -0.133 4.199 4.320 0.019 0.000 0.216 42 A C 2.216 179.761 177.584 -0.064 0.000 1.181 42 A CA 1.690 53.689 52.037 -0.062 0.000 0.620 42 A CB -0.513 18.442 19.000 -0.076 0.000 0.819 42 A HN 0.484 nan 8.150 nan 0.000 0.442 43 L N -0.827 120.326 121.223 -0.117 0.000 1.994 43 L HA -0.233 4.119 4.340 0.019 0.000 0.208 43 L C 2.711 179.544 176.870 -0.062 0.000 1.071 43 L CA 2.036 56.806 54.840 -0.115 0.000 0.745 43 L CB -0.531 41.415 42.059 -0.188 0.000 0.892 43 L HN 0.638 nan 8.230 nan 0.000 0.431 44 E N 0.211 120.390 120.200 -0.036 0.000 2.110 44 E HA -0.237 4.124 4.350 0.019 0.000 0.193 44 E C 1.942 178.568 176.600 0.044 0.000 0.988 44 E CA 1.337 57.746 56.400 0.014 0.000 0.804 44 E CB 0.094 29.814 29.700 0.032 0.000 0.745 44 E HN 0.392 nan 8.360 nan 0.000 0.458 45 N N 0.715 119.432 118.700 0.028 0.000 2.069 45 N HA -0.193 4.559 4.740 0.019 0.000 0.191 45 N C 1.664 177.211 175.510 0.061 0.000 1.031 45 N CA 1.638 54.716 53.050 0.045 0.000 0.852 45 N CB -0.663 37.841 38.487 0.029 0.000 1.018 45 N HN 0.320 nan 8.380 nan 0.000 0.423 46 A N 0.889 123.737 122.820 0.048 0.000 1.902 46 A HA -0.053 4.279 4.320 0.019 0.000 0.217 46 A C 2.391 179.996 177.584 0.033 0.000 1.181 46 A CA 0.984 53.068 52.037 0.079 0.000 0.623 46 A CB -0.781 18.263 19.000 0.074 0.000 0.818 46 A HN 0.229 nan 8.150 nan 0.000 0.443 47 L N -0.400 120.836 121.223 0.020 0.000 2.046 47 L HA -0.208 4.144 4.340 0.019 0.000 0.208 47 L C 2.079 179.103 176.870 0.256 0.000 1.077 47 L CA 1.514 56.401 54.840 0.078 0.000 0.747 47 L CB -0.621 41.463 42.059 0.042 0.000 0.896 47 L HN 0.288 nan 8.230 nan 0.000 0.432 48 D N -0.585 119.957 120.400 0.237 0.000 2.144 48 D HA -0.172 4.480 4.640 0.019 0.000 0.199 48 D C 2.294 178.631 176.300 0.062 0.000 0.984 48 D CA 1.128 55.248 54.000 0.200 0.000 0.834 48 D CB -0.053 40.843 40.800 0.159 0.000 0.955 48 D HN 0.184 nan 8.370 nan 0.000 0.465 49 M N -0.518 119.111 119.600 0.048 0.000 2.175 49 M HA -0.135 4.357 4.480 0.019 0.000 0.264 49 M C 2.113 178.326 176.300 -0.146 0.000 1.063 49 M CA 0.848 56.169 55.300 0.034 0.000 1.119 49 M CB -0.929 31.777 32.600 0.178 0.000 1.377 49 M HN 0.115 nan 8.290 nan 0.000 0.415 50 Y N 1.264 121.197 120.300 -0.611 0.000 2.097 50 Y HA -0.339 4.220 4.550 0.014 0.000 0.282 50 Y C 2.611 178.283 175.900 -0.381 0.000 1.152 50 Y CA 2.456 59.996 58.100 -0.934 0.000 1.136 50 Y CB -0.187 37.824 38.460 -0.748 0.000 0.975 50 Y HN 0.187 nan 8.280 nan 0.000 0.498 51 K N -0.200 120.188 120.400 -0.020 0.000 2.097 51 K HA -0.206 4.126 4.320 0.019 0.000 0.206 51 K C 2.034 178.534 176.600 -0.166 0.000 1.049 51 K CA 1.395 57.584 56.287 -0.163 0.000 0.933 51 K CB -0.414 31.753 32.500 -0.555 0.000 0.717 51 K HN 0.381 nan 8.250 nan 0.000 0.442 52 L N 1.785 122.937 121.223 -0.118 0.000 2.042 52 L HA -0.209 4.143 4.340 0.019 0.000 0.210 52 L C 1.405 178.228 176.870 -0.078 0.000 1.076 52 L CA 2.006 56.801 54.840 -0.075 0.000 0.749 52 L CB -0.501 41.541 42.059 -0.028 0.000 0.893 52 L HN 0.229 nan 8.230 nan 0.000 0.432 53 D N -0.836 119.505 120.400 -0.098 0.000 2.149 53 D HA -0.081 4.571 4.640 0.019 0.000 0.201 53 D C 1.526 177.744 176.300 -0.137 0.000 0.972 53 D CA 1.090 55.035 54.000 -0.091 0.000 0.835 53 D CB -0.055 40.718 40.800 -0.046 0.000 0.966 53 D HN 0.456 nan 8.370 nan 0.000 0.476 54 N N -0.754 117.812 118.700 -0.224 0.000 2.197 54 N HA -0.010 4.742 4.740 0.019 0.000 0.201 54 N C 0.659 176.109 175.510 -0.100 0.000 1.148 54 N CA 0.870 53.795 53.050 -0.208 0.000 0.883 54 N CB 1.371 39.582 38.487 -0.461 0.000 1.012 54 N HN 0.087 nan 8.380 nan 0.000 0.507 55 S N -1.384 114.257 115.700 -0.098 0.000 2.000 55 S HA -0.196 4.286 4.470 0.019 0.000 0.243 55 S C 0.109 174.663 174.600 -0.076 0.000 1.092 55 S CA 1.027 59.184 58.200 -0.072 0.000 1.426 55 S CB -2.098 61.079 63.200 -0.038 0.000 1.779 55 S HN 0.228 nan 8.310 nan 0.000 0.565 56 V N -1.758 118.133 119.914 -0.039 0.000 3.159 56 V HA 0.910 5.042 4.120 0.019 0.000 0.308 56 V C -0.143 176.005 176.094 0.090 0.000 1.190 56 V CA -1.533 60.765 62.300 -0.003 0.000 1.037 56 V CB 0.911 32.787 31.823 0.088 0.000 1.060 56 V HN 0.388 nan 8.190 nan 0.000 0.437 57 Y N 1.263 121.667 120.300 0.173 0.000 2.300 57 Y HA 0.587 5.144 4.550 0.011 0.000 0.328 57 Y C -2.037 173.894 175.900 0.051 0.000 1.270 57 Y CA -1.872 56.307 58.100 0.131 0.000 1.352 57 Y CB 0.315 38.856 38.460 0.136 0.000 1.286 57 Y HN 0.485 nan 8.280 nan 0.000 0.536 58 P HA 0.008 nan 4.420 nan 0.000 0.267 58 P C -0.249 177.172 177.300 0.201 0.000 1.200 58 P CA -0.177 62.871 63.100 -0.087 0.000 0.772 58 P CB 0.263 31.746 31.700 -0.362 0.000 0.855 59 T N -1.050 113.595 114.554 0.152 0.000 2.766 59 T HA 0.073 4.435 4.350 0.019 0.000 0.295 59 T C 1.310 176.121 174.700 0.186 0.000 1.024 59 T CA -0.073 62.111 62.100 0.139 0.000 1.018 59 T CB -0.246 68.674 68.868 0.088 0.000 1.002 59 T HN 0.285 nan 8.240 nan 0.000 0.532 60 T N 0.930 115.526 114.554 0.071 0.000 2.699 60 T HA -0.130 4.231 4.350 0.019 0.000 0.268 60 T C 1.508 176.275 174.700 0.111 0.000 1.036 60 T CA 1.745 63.877 62.100 0.054 0.000 1.147 60 T CB -0.550 68.299 68.868 -0.033 0.000 0.862 60 T HN 0.670 nan 8.240 nan 0.000 0.446 61 D N 0.892 121.337 120.400 0.074 0.000 2.144 61 D HA -0.047 4.605 4.640 0.019 0.000 0.200 61 D C 2.408 178.746 176.300 0.064 0.000 0.978 61 D CA 0.937 54.972 54.000 0.060 0.000 0.833 61 D CB -0.226 40.599 40.800 0.042 0.000 0.961 61 D HN 0.495 nan 8.370 nan 0.000 0.470 62 Q N 0.087 119.930 119.800 0.072 0.000 2.046 62 Q HA 0.137 4.488 4.340 0.019 0.000 0.200 62 Q C 1.202 177.221 176.000 0.031 0.000 0.975 62 Q CA 0.977 56.808 55.803 0.046 0.000 0.836 62 Q CB 0.026 28.786 28.738 0.036 0.000 0.896 62 Q HN 0.268 nan 8.270 nan 0.000 0.428 63 G N -0.215 108.633 108.800 0.080 0.000 2.782 63 G HA2 -0.295 3.676 3.960 0.019 0.000 0.228 63 G HA3 -0.295 3.676 3.960 0.019 0.000 0.228 63 G C 0.241 175.012 174.900 -0.214 0.000 1.372 63 G CA -0.217 44.917 45.100 0.056 0.000 0.862 63 G HN 0.241 nan 8.290 nan 0.000 0.547 64 L N -0.262 120.810 121.223 -0.252 0.000 2.265 64 L HA -0.042 4.310 4.340 0.019 0.000 0.215 64 L C 2.693 179.484 176.870 -0.132 0.000 1.117 64 L CA 1.933 56.598 54.840 -0.291 0.000 0.782 64 L CB -0.365 41.586 42.059 -0.180 0.000 0.914 64 L HN 0.752 nan 8.230 nan 0.000 0.441 65 E N 1.062 121.224 120.200 -0.064 0.000 2.160 65 E HA -0.219 4.142 4.350 0.019 0.000 0.195 65 E C 2.124 178.734 176.600 0.018 0.000 0.991 65 E CA 1.309 57.703 56.400 -0.011 0.000 0.810 65 E CB -0.088 29.613 29.700 0.001 0.000 0.742 65 E HN 0.384 nan 8.360 nan 0.000 0.466 66 A N 0.135 122.944 122.820 -0.019 0.000 2.131 66 A HA -0.143 4.189 4.320 0.019 0.000 0.220 66 A C 2.064 179.800 177.584 0.253 0.000 1.158 66 A CA 1.250 53.319 52.037 0.055 0.000 0.665 66 A CB -0.606 18.328 19.000 -0.111 0.000 0.795 66 A HN 0.366 nan 8.150 nan 0.000 0.460 67 L N -0.696 120.610 121.223 0.139 0.000 2.395 67 L HA -0.055 4.297 4.340 0.019 0.000 0.218 67 L C 2.077 179.135 176.870 0.314 0.000 1.130 67 L CA 0.991 55.983 54.840 0.255 0.000 0.826 67 L CB -0.058 42.049 42.059 0.079 0.000 0.941 67 L HN 0.442 nan 8.230 nan 0.000 0.451 68 V N -6.565 113.489 119.914 0.233 0.000 3.572 68 V HA 0.275 4.406 4.120 0.019 0.000 0.260 68 V C 0.591 176.803 176.094 0.196 0.000 1.324 68 V CA -0.004 62.405 62.300 0.182 0.000 1.068 68 V CB 0.636 32.515 31.823 0.093 0.000 0.837 68 V HN 0.159 nan 8.190 nan 0.000 0.450 69 T N 1.447 116.108 114.554 0.178 0.000 2.921 69 T HA 0.355 4.716 4.350 0.019 0.000 0.297 69 T C -0.672 173.961 174.700 -0.112 0.000 1.013 69 T CA -0.477 61.657 62.100 0.056 0.000 0.990 69 T CB 2.311 71.188 68.868 0.015 0.000 1.023 69 T HN 0.371 nan 8.240 nan 0.000 0.447 70 K N 4.473 124.614 120.400 -0.432 0.000 2.430 70 K HA 0.100 4.431 4.320 0.019 0.000 0.280 70 K C -1.968 174.426 176.600 -0.343 0.000 1.063 70 K CA -0.932 54.821 56.287 -0.890 0.000 1.071 70 K CB 0.276 32.330 32.500 -0.744 0.000 0.899 70 K HN 0.268 nan 8.250 nan 0.000 0.473 71 P HA 0.176 nan 4.420 nan 0.000 0.282 71 P C -0.766 176.517 177.300 -0.028 0.000 1.287 71 P CA -0.462 62.609 63.100 -0.048 0.000 0.792 71 P CB 1.051 32.776 31.700 0.042 0.000 1.163 72 T N -4.432 110.123 114.554 0.002 0.000 2.888 72 T HA 0.391 4.753 4.350 0.019 0.000 0.288 72 T C -0.057 174.662 174.700 0.032 0.000 1.063 72 T CA -0.834 61.274 62.100 0.013 0.000 1.010 72 T CB 0.209 69.079 68.868 0.002 0.000 1.214 72 T HN 0.486 nan 8.240 nan 0.000 0.533 73 N N 1.933 120.653 118.700 0.032 0.000 2.642 73 N HA -0.102 4.649 4.740 0.019 0.000 0.269 73 N C -2.597 172.943 175.510 0.050 0.000 1.073 73 N CA 0.358 53.430 53.050 0.036 0.000 0.748 73 N CB -0.712 37.791 38.487 0.027 0.000 0.894 73 N HN 0.669 nan 8.380 nan 0.000 0.548 74 P HA 0.260 nan 4.420 nan 0.000 0.282 74 P C -0.598 176.745 177.300 0.071 0.000 1.259 74 P CA -0.294 62.843 63.100 0.060 0.000 0.826 74 P CB 0.736 32.476 31.700 0.066 0.000 1.064 75 E N 1.912 122.144 120.200 0.054 0.000 2.338 75 E HA 0.209 4.571 4.350 0.019 0.000 0.272 75 E C -1.772 174.871 176.600 0.073 0.000 1.029 75 E CA -1.423 55.007 56.400 0.050 0.000 0.872 75 E CB -0.324 29.392 29.700 0.028 0.000 1.015 75 E HN 0.403 nan 8.360 nan 0.000 0.417 76 P HA 0.097 nan 4.420 nan 0.000 0.274 76 P C 0.420 177.753 177.300 0.056 0.000 1.231 76 P CA -0.191 62.967 63.100 0.096 0.000 0.790 76 P CB 0.811 32.603 31.700 0.154 0.000 0.951 77 R N 1.354 121.866 120.500 0.020 0.000 2.153 77 R HA 0.004 4.355 4.340 0.019 0.000 0.218 77 R C 0.397 176.706 176.300 0.016 0.000 1.072 77 R CA 0.843 56.951 56.100 0.013 0.000 0.990 77 R CB -0.289 30.010 30.300 -0.002 0.000 0.889 77 R HN 0.294 nan 8.270 nan 0.000 0.452 78 N N -0.066 118.640 118.700 0.010 0.000 2.666 78 N HA 0.018 4.770 4.740 0.019 0.000 0.253 78 N C -1.988 173.545 175.510 0.039 0.000 1.621 78 N CA -0.626 52.432 53.050 0.015 0.000 0.785 78 N CB 0.130 38.605 38.487 -0.019 0.000 1.332 78 N HN 0.222 nan 8.380 nan 0.000 0.514 79 Y N 1.524 121.812 120.300 -0.020 0.000 2.496 79 Y HA 0.226 4.790 4.550 0.024 0.000 0.334 79 Y C 0.914 176.803 175.900 -0.018 0.000 1.080 79 Y CA -0.274 57.845 58.100 0.032 0.000 1.355 79 Y CB 0.397 38.893 38.460 0.060 0.000 1.193 79 Y HN 0.205 nan 8.280 nan 0.000 0.523 80 R N 4.749 124.930 120.500 -0.532 0.000 2.484 80 R HA -0.033 4.319 4.340 0.019 0.000 0.293 80 R C -0.244 175.830 176.300 -0.375 0.000 1.023 80 R CA -0.271 55.507 56.100 -0.538 0.000 1.037 80 R CB 0.215 29.936 30.300 -0.965 0.000 0.951 80 R HN 0.735 nan 8.270 nan 0.000 0.418 81 E N 3.278 123.385 120.200 -0.154 0.000 2.493 81 E HA 0.025 4.386 4.350 0.019 0.000 0.255 81 E C 0.745 177.276 176.600 -0.116 0.000 0.999 81 E CA 1.668 58.031 56.400 -0.063 0.000 0.934 81 E CB 0.243 29.919 29.700 -0.041 0.000 0.940 81 E HN 0.774 nan 8.360 nan 0.000 0.473 82 G N 2.699 111.469 108.800 -0.050 0.000 2.175 82 G HA2 -0.115 3.856 3.960 0.019 0.000 0.244 82 G HA3 -0.115 3.856 3.960 0.019 0.000 0.244 82 G C 0.810 175.650 174.900 -0.101 0.000 0.982 82 G CA 0.111 45.175 45.100 -0.060 0.000 0.641 82 G HN 1.571 nan 8.290 nan 0.000 0.527 83 G N -1.212 107.467 108.800 -0.203 0.000 2.698 83 G HA2 -0.040 3.931 3.960 0.019 0.000 0.233 83 G HA3 -0.040 3.931 3.960 0.019 0.000 0.233 83 G C 0.156 174.717 174.900 -0.564 0.000 1.352 83 G CA 0.521 45.454 45.100 -0.279 0.000 0.879 83 G HN 1.087 nan 8.290 nan 0.000 0.567 84 Y N -0.709 119.560 120.300 -0.052 0.000 2.426 84 Y HA 0.631 5.189 4.550 0.014 0.000 0.249 84 Y C 1.212 177.102 175.900 -0.017 0.000 1.103 84 Y CA 0.378 58.453 58.100 -0.043 0.000 1.256 84 Y CB 0.807 39.266 38.460 -0.002 0.000 1.208 84 Y HN 0.609 nan 8.280 nan 0.000 0.519 85 I N 0.606 121.236 120.570 0.099 0.000 2.752 85 I HA 0.167 4.348 4.170 0.019 0.000 0.295 85 I C 0.660 176.793 176.117 0.027 0.000 1.219 85 I CA -0.721 60.609 61.300 0.051 0.000 1.030 85 I CB 1.693 39.719 38.000 0.045 0.000 1.259 85 I HN 0.042 nan 8.210 nan 0.000 0.423 86 K N 5.588 125.994 120.400 0.009 0.000 2.147 86 K HA -0.003 4.328 4.320 0.019 0.000 0.205 86 K C 0.621 177.228 176.600 0.011 0.000 1.049 86 K CA 0.834 57.124 56.287 0.004 0.000 0.936 86 K CB 0.284 32.782 32.500 -0.003 0.000 0.722 86 K HN 0.587 nan 8.250 nan 0.000 0.446 87 R N 0.038 120.545 120.500 0.012 0.000 2.644 87 R HA 0.246 4.597 4.340 0.019 0.000 0.257 87 R C -1.643 174.665 176.300 0.013 0.000 1.082 87 R CA -0.631 55.478 56.100 0.015 0.000 0.927 87 R CB 1.065 31.371 30.300 0.010 0.000 1.258 87 R HN 0.092 nan 8.270 nan 0.000 0.459 88 L N 5.319 126.554 121.223 0.020 0.000 2.361 88 L HA 0.378 4.729 4.340 0.019 0.000 0.278 88 L C -1.605 175.291 176.870 0.043 0.000 1.113 88 L CA -1.651 53.202 54.840 0.023 0.000 0.849 88 L CB 0.654 42.730 42.059 0.028 0.000 1.155 88 L HN 0.508 nan 8.230 nan 0.000 0.452 89 P HA 0.211 nan 4.420 nan 0.000 0.274 89 P C -0.984 176.442 177.300 0.210 0.000 1.231 89 P CA -0.523 62.637 63.100 0.101 0.000 0.790 89 P CB 1.131 32.875 31.700 0.073 0.000 0.951 90 K N 1.141 121.626 120.400 0.141 0.000 2.095 90 K HA 0.231 4.562 4.320 0.019 0.000 0.252 90 K C 0.333 176.950 176.600 0.027 0.000 0.977 90 K CA -0.565 55.763 56.287 0.069 0.000 0.900 90 K CB 0.705 33.204 32.500 -0.002 0.000 1.060 90 K HN 0.557 nan 8.250 nan 0.000 0.449 91 D N 0.849 121.062 120.400 -0.313 0.000 2.384 91 D HA 0.048 4.700 4.640 0.019 0.000 0.244 91 D C -1.958 174.186 176.300 -0.259 0.000 1.251 91 D CA -1.757 51.975 54.000 -0.447 0.000 0.961 91 D CB 0.067 40.410 40.800 -0.761 0.000 1.116 91 D HN 0.083 nan 8.370 nan 0.000 0.484 92 P HA -0.011 nan 4.420 nan 0.000 0.231 92 P C 0.207 176.953 177.300 -0.923 0.000 1.158 92 P CA 0.840 63.449 63.100 -0.819 0.000 0.763 92 P CB 0.011 30.919 31.700 -1.320 0.000 0.805 93 W N -1.571 119.669 121.300 -0.100 0.000 2.991 93 W HA 0.430 5.101 4.660 0.018 0.000 0.391 93 W C 0.889 177.359 176.519 -0.082 0.000 1.054 93 W CA 0.289 57.585 57.345 -0.081 0.000 1.856 93 W CB -0.226 29.184 29.460 -0.083 0.000 1.132 93 W HN 0.109 nan 8.180 nan 0.000 0.601 94 G N 1.773 110.582 108.800 0.014 0.000 2.159 94 G HA2 -0.269 3.702 3.960 0.019 0.000 0.256 94 G HA3 -0.269 3.702 3.960 0.019 0.000 0.256 94 G C 0.037 174.932 174.900 -0.009 0.000 0.977 94 G CA -0.142 44.955 45.100 -0.005 0.000 0.652 94 G HN 0.159 nan 8.290 nan 0.000 0.531 95 N N 1.175 119.862 118.700 -0.022 0.000 2.456 95 N HA 0.388 5.140 4.740 0.019 0.000 0.296 95 N C -0.489 174.939 175.510 -0.136 0.000 1.102 95 N CA -0.605 52.410 53.050 -0.058 0.000 0.924 95 N CB 0.952 39.411 38.487 -0.046 0.000 1.186 95 N HN 0.122 nan 8.380 nan 0.000 0.492 96 D N 0.940 121.285 120.400 -0.091 0.000 2.472 96 D HA -0.017 4.634 4.640 0.019 0.000 0.237 96 D C 0.149 176.356 176.300 -0.155 0.000 1.141 96 D CA 0.686 54.643 54.000 -0.071 0.000 0.875 96 D CB 0.440 41.227 40.800 -0.022 0.000 1.192 96 D HN 0.296 nan 8.370 nan 0.000 0.450 97 Y N 0.926 121.187 120.300 -0.065 0.000 2.550 97 Y HA -0.021 4.545 4.550 0.026 0.000 0.343 97 Y C 1.484 177.267 175.900 -0.195 0.000 1.245 97 Y CA 0.313 58.342 58.100 -0.120 0.000 1.462 97 Y CB 0.535 38.944 38.460 -0.086 0.000 1.340 97 Y HN 0.077 nan 8.280 nan 0.000 0.604 98 Q N 1.700 121.340 119.800 -0.267 0.000 2.226 98 Q HA 0.324 4.675 4.340 0.019 0.000 0.256 98 Q C -1.602 174.234 176.000 -0.273 0.000 0.962 98 Q CA -0.836 54.670 55.803 -0.494 0.000 0.887 98 Q CB 2.586 30.565 28.738 -1.265 0.000 1.282 98 Q HN 0.728 nan 8.270 nan 0.000 0.449 99 Y N 0.869 121.063 120.300 -0.175 0.000 2.441 99 Y HA 0.493 5.053 4.550 0.017 0.000 0.334 99 Y C -2.023 173.929 175.900 0.086 0.000 1.061 99 Y CA -0.645 57.459 58.100 0.007 0.000 1.032 99 Y CB 1.183 39.626 38.460 -0.029 0.000 1.266 99 Y HN 0.573 nan 8.280 nan 0.000 0.441 100 L N 5.226 126.160 121.223 -0.481 0.000 2.410 100 L HA 0.652 5.003 4.340 0.019 0.000 0.270 100 L C -0.942 175.507 176.870 -0.701 0.000 0.983 100 L CA -0.771 53.796 54.840 -0.455 0.000 0.822 100 L CB 2.234 44.225 42.059 -0.114 0.000 1.285 100 L HN 0.669 nan 8.230 nan 0.000 0.409 101 S N 4.239 119.600 115.700 -0.564 0.000 2.677 101 S HA 0.639 5.121 4.470 0.019 0.000 0.283 101 S C -2.731 171.792 174.600 -0.128 0.000 1.159 101 S CA -1.066 56.938 58.200 -0.326 0.000 1.001 101 S CB 1.782 64.839 63.200 -0.239 0.000 1.032 101 S HN 0.237 nan 8.310 nan 0.000 0.487 102 P HA 0.295 nan 4.420 nan 0.000 0.271 102 P C 0.296 177.523 177.300 -0.122 0.000 1.216 102 P CA -0.048 63.009 63.100 -0.072 0.000 0.776 102 P CB 0.408 32.090 31.700 -0.030 0.000 0.881 103 G N 1.234 109.956 108.800 -0.131 0.000 2.537 103 G HA2 0.093 4.064 3.960 0.019 0.000 0.273 103 G HA3 0.093 4.064 3.960 0.019 0.000 0.273 103 G C 0.272 175.082 174.900 -0.150 0.000 1.189 103 G CA -0.377 44.635 45.100 -0.147 0.000 0.881 103 G HN 0.342 nan 8.290 nan 0.000 0.535 104 D N -0.355 119.919 120.400 -0.210 0.000 2.271 104 D HA 0.005 4.656 4.640 0.019 0.000 0.206 104 D C 1.898 178.018 176.300 -0.300 0.000 0.967 104 D CA 0.782 54.635 54.000 -0.246 0.000 0.867 104 D CB 0.420 41.039 40.800 -0.302 0.000 0.960 104 D HN 0.270 nan 8.370 nan 0.000 0.509 105 K N -0.134 120.036 120.400 -0.383 0.000 2.367 105 K HA 0.343 4.674 4.320 0.019 0.000 0.195 105 K C 1.079 177.587 176.600 -0.153 0.000 1.060 105 K CA 0.102 56.136 56.287 -0.421 0.000 1.022 105 K CB 2.233 34.175 32.500 -0.930 0.000 0.894 105 K HN 0.086 nan 8.250 nan 0.000 0.540 106 G N -0.369 108.379 108.800 -0.088 0.000 2.548 106 G HA2 0.162 4.133 3.960 0.019 0.000 0.301 106 G HA3 0.162 4.133 3.960 0.019 0.000 0.301 106 G C 0.275 175.162 174.900 -0.022 0.000 1.349 106 G CA -0.414 44.683 45.100 -0.006 0.000 0.792 106 G HN -0.181 nan 8.290 nan 0.000 0.481 107 T N 0.161 114.722 114.554 0.012 0.000 2.746 107 T HA -0.005 4.357 4.350 0.019 0.000 0.267 107 T C 1.175 175.824 174.700 -0.085 0.000 1.039 107 T CA 1.896 64.009 62.100 0.021 0.000 1.142 107 T CB -0.593 68.356 68.868 0.134 0.000 0.866 107 T HN 0.638 nan 8.240 nan 0.000 0.444 108 I N -0.730 119.747 120.570 -0.156 0.000 2.608 108 I HA 0.634 4.816 4.170 0.019 0.000 0.295 108 I C -1.761 174.339 176.117 -0.029 0.000 1.049 108 I CA -1.322 59.843 61.300 -0.226 0.000 1.063 108 I CB 2.159 39.910 38.000 -0.415 0.000 1.248 108 I HN -0.294 nan 8.210 nan 0.000 0.424 109 D N 5.359 125.762 120.400 0.004 0.000 2.217 109 D HA 0.597 5.249 4.640 0.019 0.000 0.243 109 D C -0.694 175.878 176.300 0.455 0.000 1.054 109 D CA -0.204 53.969 54.000 0.289 0.000 0.838 109 D CB 2.620 43.556 40.800 0.227 0.000 1.162 109 D HN 0.354 nan 8.370 nan 0.000 0.472 110 V N 3.635 123.882 119.914 0.555 0.000 2.524 110 V HA 0.649 4.780 4.120 0.019 0.000 0.297 110 V C -0.665 175.711 176.094 0.470 0.000 1.035 110 V CA -0.856 61.700 62.300 0.426 0.000 0.867 110 V CB 0.693 32.644 31.823 0.213 0.000 1.004 110 V HN 0.538 nan 8.190 nan 0.000 0.426 111 F N 1.310 121.393 119.950 0.221 0.000 2.741 111 F HA 0.807 5.344 4.527 0.016 0.000 0.311 111 F C -0.765 175.178 175.800 0.238 0.000 1.149 111 F CA -0.780 57.316 58.000 0.161 0.000 0.930 111 F CB 1.959 41.054 39.000 0.158 0.000 1.312 111 F HN 0.355 nan 8.300 nan 0.000 0.450 112 T N 1.587 116.305 114.554 0.273 0.000 2.856 112 T HA 0.492 4.854 4.350 0.019 0.000 0.283 112 T C 0.190 174.995 174.700 0.174 0.000 1.008 112 T CA -0.738 61.413 62.100 0.085 0.000 0.997 112 T CB 1.318 70.202 68.868 0.027 0.000 0.992 112 T HN 0.796 nan 8.240 nan 0.000 0.454 113 L N 3.730 125.009 121.223 0.094 0.000 2.599 113 L HA 0.314 4.666 4.340 0.019 0.000 0.230 113 L C 1.666 178.445 176.870 -0.151 0.000 1.141 113 L CA 0.364 55.241 54.840 0.062 0.000 0.877 113 L CB -1.162 40.935 42.059 0.064 0.000 1.009 113 L HN 1.107 nan 8.230 nan 0.000 0.447 114 G N -0.006 108.612 108.800 -0.304 0.000 2.642 114 G HA2 -0.301 3.671 3.960 0.019 0.000 0.231 114 G HA3 -0.301 3.671 3.960 0.019 0.000 0.231 114 G C 0.695 174.799 174.900 -1.327 0.000 1.338 114 G CA -0.083 44.514 45.100 -0.839 0.000 0.883 114 G HN 0.184 nan 8.290 nan 0.000 0.570 115 A N -0.622 121.260 122.820 -1.564 0.000 2.019 115 A HA 0.102 4.433 4.320 0.019 0.000 0.219 115 A C 1.979 179.185 177.584 -0.629 0.000 1.164 115 A CA 2.559 53.757 52.037 -1.397 0.000 0.644 115 A CB -0.510 18.029 19.000 -0.768 0.000 0.805 115 A HN 1.409 nan 8.150 nan 0.000 0.449 116 D N -1.881 118.267 120.400 -0.420 0.000 2.349 116 D HA 0.211 4.863 4.640 0.019 0.000 0.215 116 D C 1.245 177.437 176.300 -0.181 0.000 1.016 116 D CA 0.795 54.657 54.000 -0.229 0.000 0.870 116 D CB -0.905 39.805 40.800 -0.150 0.000 0.917 116 D HN 0.684 nan 8.370 nan 0.000 0.524 117 G N -0.164 108.503 108.800 -0.221 0.000 2.233 117 G HA2 -0.279 3.692 3.960 0.019 0.000 0.270 117 G HA3 -0.279 3.692 3.960 0.019 0.000 0.270 117 G C -0.078 174.783 174.900 -0.065 0.000 1.011 117 G CA 0.434 45.456 45.100 -0.131 0.000 0.762 117 G HN 0.426 nan 8.290 nan 0.000 0.511 118 Q N -0.536 119.229 119.800 -0.059 0.000 2.421 118 Q HA 0.377 4.728 4.340 0.019 0.000 0.280 118 Q C 0.003 176.008 176.000 0.009 0.000 1.085 118 Q CA -0.759 55.034 55.803 -0.017 0.000 0.807 118 Q CB 1.358 30.080 28.738 -0.026 0.000 1.405 118 Q HN 0.590 nan 8.270 nan 0.000 0.419 119 E N 0.372 120.593 120.200 0.035 0.000 2.413 119 E HA 0.374 4.735 4.350 0.019 0.000 0.263 119 E C 0.454 177.069 176.600 0.026 0.000 1.015 119 E CA 0.708 57.136 56.400 0.047 0.000 0.916 119 E CB 0.383 30.103 29.700 0.033 0.000 0.947 119 E HN 0.797 nan 8.360 nan 0.000 0.440 120 G N 1.184 110.008 108.800 0.041 0.000 2.782 120 G HA2 0.154 4.125 3.960 0.019 0.000 0.228 120 G HA3 0.154 4.125 3.960 0.019 0.000 0.228 120 G C 0.226 175.138 174.900 0.021 0.000 1.372 120 G CA -0.459 44.663 45.100 0.036 0.000 0.862 120 G HN 1.209 nan 8.290 nan 0.000 0.547 121 G N -1.433 107.380 108.800 0.022 0.000 2.525 121 G HA2 0.514 4.486 3.960 0.019 0.000 0.685 121 G HA3 0.514 4.486 3.960 0.019 0.000 0.685 121 G C -0.602 174.318 174.900 0.033 0.000 1.290 121 G CA 0.893 45.998 45.100 0.009 0.000 0.915 121 G HN 1.800 nan 8.290 nan 0.000 0.548 122 E N -1.079 119.136 120.200 0.026 0.000 2.413 122 E HA 0.580 4.942 4.350 0.019 0.000 0.277 122 E C 0.805 177.435 176.600 0.050 0.000 0.958 122 E CA 0.462 56.895 56.400 0.055 0.000 0.779 122 E CB 1.687 31.414 29.700 0.045 0.000 1.278 122 E HN 2.494 nan 8.360 nan 0.000 0.456 123 G N 0.772 109.624 108.800 0.087 0.000 2.556 123 G HA2 -0.417 3.554 3.960 0.019 0.000 0.283 123 G HA3 -0.417 3.554 3.960 0.019 0.000 0.283 123 G C 0.979 175.928 174.900 0.082 0.000 1.177 123 G CA 0.981 46.134 45.100 0.087 0.000 0.978 123 G HN 0.900 nan 8.290 nan 0.000 0.554 124 T N -1.200 113.391 114.554 0.062 0.000 2.849 124 T HA 0.157 4.519 4.350 0.019 0.000 0.270 124 T C 2.408 177.034 174.700 -0.123 0.000 1.066 124 T CA 2.000 64.135 62.100 0.058 0.000 1.130 124 T CB -0.590 68.338 68.868 0.101 0.000 0.864 124 T HN 1.882 nan 8.240 nan 0.000 0.481 125 G N 1.061 109.788 108.800 -0.122 0.000 2.848 125 G HA2 0.431 4.402 3.960 0.019 0.000 0.208 125 G HA3 0.431 4.402 3.960 0.019 0.000 0.208 125 G C 0.599 175.427 174.900 -0.121 0.000 1.152 125 G CA 0.020 45.009 45.100 -0.185 0.000 0.789 125 G HN 0.880 nan 8.290 nan 0.000 0.531 126 A N 0.989 123.783 122.820 -0.044 0.000 2.520 126 A HA 0.350 4.682 4.320 0.019 0.000 0.245 126 A C -0.302 177.251 177.584 -0.052 0.000 1.072 126 A CA -0.216 51.840 52.037 0.031 0.000 0.761 126 A CB 0.267 19.376 19.000 0.182 0.000 1.004 126 A HN 0.206 nan 8.150 nan 0.000 0.499 127 D N 1.646 122.059 120.400 0.023 0.000 2.383 127 D HA 0.344 4.996 4.640 0.019 0.000 0.252 127 D C -0.131 176.113 176.300 -0.095 0.000 1.166 127 D CA 0.782 54.800 54.000 0.030 0.000 0.879 127 D CB 0.657 41.552 40.800 0.158 0.000 1.164 127 D HN 0.393 nan 8.370 nan 0.000 0.462 128 I N 1.754 122.205 120.570 -0.199 0.000 2.355 128 I HA 0.503 4.685 4.170 0.019 0.000 0.288 128 I C 0.819 176.760 176.117 -0.294 0.000 0.999 128 I CA -0.519 60.542 61.300 -0.398 0.000 1.163 128 I CB 1.850 39.546 38.000 -0.506 0.000 1.316 128 I HN 0.249 nan 8.210 nan 0.000 0.454 129 G N 3.430 111.847 108.800 -0.638 0.000 2.680 129 G HA2 0.210 4.182 3.960 0.019 0.000 0.290 129 G HA3 0.210 4.182 3.960 0.019 0.000 0.290 129 G C 0.460 174.979 174.900 -0.635 0.000 1.355 129 G CA -0.627 43.918 45.100 -0.925 0.000 0.903 129 G HN 0.589 nan 8.290 nan 0.000 0.474 130 N N -0.807 117.748 118.700 -0.242 0.000 2.272 130 N HA -0.145 4.606 4.740 0.019 0.000 0.185 130 N C 1.759 177.269 175.510 -0.001 0.000 1.014 130 N CA 2.084 55.109 53.050 -0.042 0.000 0.870 130 N CB -0.550 37.993 38.487 0.093 0.000 0.975 130 N HN 0.804 nan 8.380 nan 0.000 0.433 131 W N 1.788 123.127 121.300 0.065 0.000 2.800 131 W HA 0.181 4.852 4.660 0.018 0.000 0.249 131 W C 0.360 176.917 176.519 0.063 0.000 1.294 131 W CA 0.510 57.881 57.345 0.043 0.000 1.402 131 W CB -0.673 28.791 29.460 0.006 0.000 1.126 131 W HN 0.156 nan 8.180 nan 0.000 0.652 132 N N 0.150 118.593 118.700 -0.428 0.000 2.241 132 N HA -0.017 4.735 4.740 0.019 0.000 0.238 132 N C 0.853 176.369 175.510 0.009 0.000 1.244 132 N CA -0.237 52.727 53.050 -0.142 0.000 0.880 132 N CB -0.885 37.525 38.487 -0.128 0.000 1.179 132 N HN 0.065 nan 8.380 nan 0.000 0.513 133 I N 1.828 122.396 120.570 -0.005 0.000 2.315 133 I HA -0.319 3.863 4.170 0.019 0.000 0.251 133 I C 2.521 178.684 176.117 0.077 0.000 1.125 133 I CA 1.487 62.835 61.300 0.080 0.000 1.392 133 I CB -0.964 37.053 38.000 0.028 0.000 1.065 133 I HN 0.537 nan 8.210 nan 0.000 0.424 134 Q N 0.234 120.043 119.800 0.015 0.000 2.135 134 Q HA -0.248 4.104 4.340 0.019 0.000 0.204 134 Q C 1.347 177.285 176.000 -0.103 0.000 0.981 134 Q CA 1.886 57.675 55.803 -0.022 0.000 0.856 134 Q CB -0.495 28.232 28.738 -0.018 0.000 0.902 134 Q HN 0.365 nan 8.270 nan 0.000 0.425 135 D N -0.087 120.170 120.400 -0.238 0.000 2.264 135 D HA -0.069 4.583 4.640 0.019 0.000 0.208 135 D C 0.495 176.393 176.300 -0.671 0.000 0.966 135 D CA 0.887 54.554 54.000 -0.554 0.000 0.864 135 D CB 0.049 40.253 40.800 -0.994 0.000 0.933 135 D HN 0.374 nan 8.370 nan 0.000 0.499 136 F N 0.050 119.991 119.950 -0.015 0.000 2.729 136 F HA 0.269 4.805 4.527 0.015 0.000 0.315 136 F C 1.245 177.041 175.800 -0.006 0.000 1.102 136 F CA -0.549 57.447 58.000 -0.006 0.000 1.204 136 F CB 0.007 39.001 39.000 -0.010 0.000 1.052 136 F HN -0.289 nan 8.300 nan 0.000 0.551 137 Q N 0.000 119.860 119.800 0.100 0.000 2.315 137 Q HA 0.000 4.352 4.340 0.019 0.000 0.214 137 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 137 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481