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 3dd9_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY XXXXXXXXPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 R N 3.942 124.375 120.500 -0.111 0.000 2.338 2 R HA 0.543 4.884 4.340 0.000 0.000 0.317 2 R C -1.138 175.143 176.300 -0.032 0.000 0.968 2 R CA -0.394 55.678 56.100 -0.047 0.000 0.849 2 R CB 0.935 31.193 30.300 -0.070 0.000 1.128 2 R HN 0.734 nan 8.270 nan 0.000 0.448 3 H N 3.386 122.565 119.070 0.182 0.000 2.495 3 H HA 0.213 4.769 4.556 0.000 0.000 0.350 3 H C 0.461 175.894 175.328 0.174 0.000 1.202 3 H CA -0.504 55.693 56.048 0.249 0.000 1.322 3 H CB 1.097 30.946 29.762 0.145 0.000 1.544 3 H HN 0.390 nan 8.280 nan 0.000 0.565 4 I N 1.722 122.485 120.570 0.322 0.000 2.588 4 I HA -0.094 4.077 4.170 0.000 0.000 0.283 4 I C 1.188 177.388 176.117 0.139 0.000 1.119 4 I CA 0.134 61.548 61.300 0.190 0.000 1.419 4 I CB 0.336 38.436 38.000 0.167 0.000 1.394 4 I HN 0.485 nan 8.210 nan 0.000 0.562 5 S N 6.928 122.684 115.700 0.094 0.000 2.610 5 S HA 0.403 4.874 4.470 0.000 0.000 0.273 5 S C -1.844 172.787 174.600 0.052 0.000 1.274 5 S CA -1.130 57.110 58.200 0.067 0.000 1.023 5 S CB 1.371 64.603 63.200 0.052 0.000 0.962 5 S HN 0.400 nan 8.310 nan 0.000 0.523 6 P HA -0.168 nan 4.420 nan 0.000 0.217 6 P C 1.312 178.631 177.300 0.032 0.000 1.148 6 P CA 1.263 64.379 63.100 0.028 0.000 0.828 6 P CB -0.019 31.691 31.700 0.016 0.000 0.783 7 E N 0.065 120.284 120.200 0.033 0.000 2.285 7 E HA -0.145 4.205 4.350 0.000 0.000 0.194 7 E C 1.656 178.280 176.600 0.040 0.000 0.997 7 E CA 0.934 57.354 56.400 0.034 0.000 0.845 7 E CB -0.772 28.945 29.700 0.028 0.000 0.782 7 E HN 0.381 nan 8.360 nan 0.000 0.491 8 E N 0.506 120.733 120.200 0.044 0.000 2.107 8 E HA -0.100 4.251 4.350 0.000 0.000 0.191 8 E C 1.963 178.597 176.600 0.057 0.000 0.982 8 E CA 0.462 56.891 56.400 0.048 0.000 0.809 8 E CB -0.028 29.703 29.700 0.052 0.000 0.756 8 E HN 0.055 nan 8.360 nan 0.000 0.459 9 L N 0.967 122.225 121.223 0.058 0.000 2.027 9 L HA -0.140 4.200 4.340 0.000 0.000 0.206 9 L C 2.004 178.923 176.870 0.082 0.000 1.074 9 L CA 1.517 56.395 54.840 0.064 0.000 0.745 9 L CB -0.364 41.722 42.059 0.044 0.000 0.898 9 L HN 0.140 nan 8.230 nan 0.000 0.433 10 I N -0.592 120.019 120.570 0.069 0.000 2.208 10 I HA -0.345 3.825 4.170 0.000 0.000 0.245 10 I C 2.558 178.739 176.117 0.107 0.000 1.097 10 I CA 1.339 62.693 61.300 0.090 0.000 1.363 10 I CB -0.622 37.415 38.000 0.062 0.000 1.051 10 I HN 0.335 nan 8.210 nan 0.000 0.413 11 A N 0.809 123.674 122.820 0.075 0.000 1.902 11 A HA -0.165 4.156 4.320 0.000 0.000 0.217 11 A C 2.305 179.930 177.584 0.069 0.000 1.181 11 A CA 1.430 53.504 52.037 0.061 0.000 0.623 11 A CB -0.842 18.185 19.000 0.044 0.000 0.818 11 A HN 0.372 nan 8.150 nan 0.000 0.443 12 L N -1.528 119.745 121.223 0.083 0.000 1.970 12 L HA -0.245 4.095 4.340 0.000 0.000 0.212 12 L C 2.765 179.705 176.870 0.115 0.000 1.071 12 L CA 1.932 56.826 54.840 0.090 0.000 0.751 12 L CB -0.880 41.236 42.059 0.096 0.000 0.889 12 L HN 0.617 nan 8.230 nan 0.000 0.432 13 H N 0.287 119.386 119.070 0.048 0.000 2.319 13 H HA -0.209 4.347 4.556 0.000 0.000 0.299 13 H C 1.819 177.180 175.328 0.055 0.000 1.092 13 H CA 2.170 58.249 56.048 0.053 0.000 1.302 13 H CB 0.141 29.929 29.762 0.044 0.000 1.373 13 H HN 0.341 nan 8.280 nan 0.000 0.497 14 D N 0.470 120.894 120.400 0.039 0.000 2.116 14 D HA -0.135 4.505 4.640 0.000 0.000 0.193 14 D C 2.279 178.563 176.300 -0.027 0.000 0.998 14 D CA 1.351 55.345 54.000 -0.011 0.000 0.836 14 D CB -0.608 40.217 40.800 0.040 0.000 0.951 14 D HN 0.495 nan 8.370 nan 0.000 0.449 15 A N 0.940 123.761 122.820 0.002 0.000 1.940 15 A HA -0.203 4.118 4.320 0.000 0.000 0.219 15 A C 2.009 179.591 177.584 -0.003 0.000 1.176 15 A CA 1.484 53.521 52.037 0.000 0.000 0.631 15 A CB -0.378 18.630 19.000 0.013 0.000 0.814 15 A HN 0.147 nan 8.150 nan 0.000 0.446 16 N N -0.199 118.508 118.700 0.012 0.000 2.300 16 N HA -0.022 4.719 4.740 0.000 0.000 0.179 16 N C 1.570 177.143 175.510 0.104 0.000 1.016 16 N CA 0.924 54.029 53.050 0.092 0.000 0.876 16 N CB -0.224 38.344 38.487 0.135 0.000 0.979 16 N HN 0.329 nan 8.380 nan 0.000 0.432 17 I N 1.174 121.704 120.570 -0.067 0.000 2.226 17 I HA -0.151 4.019 4.170 0.000 0.000 0.245 17 I C 2.119 178.240 176.117 0.006 0.000 1.100 17 I CA 0.869 62.127 61.300 -0.069 0.000 1.374 17 I CB -1.136 36.742 38.000 -0.203 0.000 1.057 17 I HN 0.002 nan 8.210 nan 0.000 0.413 18 S N 0.684 116.376 115.700 -0.013 0.000 2.365 18 S HA -0.116 4.354 4.470 0.000 0.000 0.221 18 S C 1.186 175.774 174.600 -0.021 0.000 1.037 18 S CA 0.855 59.047 58.200 -0.013 0.000 1.060 18 S CB -0.194 62.992 63.200 -0.022 0.000 0.974 18 S HN 0.377 nan 8.310 nan 0.000 0.427 19 R N -0.039 120.421 120.500 -0.067 0.000 2.905 19 R HA 0.212 4.553 4.340 0.000 0.000 0.273 19 R C -0.208 176.034 176.300 -0.097 0.000 1.033 19 R CA 0.205 56.186 56.100 -0.197 0.000 1.182 19 R CB -0.157 29.898 30.300 -0.408 0.000 1.097 19 R HN 0.421 nan 8.270 nan 0.000 0.504 30 G N -1.134 107.680 108.800 0.023 0.000 2.887 30 G HA2 0.524 4.484 3.960 0.000 0.000 0.277 30 G HA3 0.524 4.484 3.960 0.000 0.000 0.277 30 G C 0.312 175.208 174.900 -0.007 0.000 1.346 30 G CA 0.604 45.711 45.100 0.011 0.000 1.058 30 G HN 0.186 nan 8.290 nan 0.000 0.535 31 R N -2.136 118.347 120.500 -0.029 0.000 1.193 31 R HA -0.304 4.036 4.340 0.000 0.000 0.018 31 R C 2.629 178.910 176.300 -0.031 0.000 0.960 31 R CA 2.665 58.724 56.100 -0.067 0.000 1.987 31 R CB -1.917 28.313 30.300 -0.116 0.000 0.132 31 R HN 1.907 nan 8.270 nan 0.000 0.732 32 A N 0.308 123.149 122.820 0.034 0.000 1.898 32 A HA 0.002 4.323 4.320 0.000 0.000 0.216 32 A C 2.378 179.997 177.584 0.058 0.000 1.181 32 A CA 3.022 55.117 52.037 0.098 0.000 0.620 32 A CB -1.131 17.945 19.000 0.126 0.000 0.819 32 A HN 1.168 nan 8.150 nan 0.000 0.442 33 E N -0.149 120.070 120.200 0.031 0.000 2.038 33 E HA -0.084 4.266 4.350 0.000 0.000 0.195 33 E C 2.370 178.969 176.600 -0.002 0.000 1.000 33 E CA 2.390 58.798 56.400 0.014 0.000 0.803 33 E CB -1.327 28.377 29.700 0.006 0.000 0.750 33 E HN 1.060 nan 8.360 nan 0.000 0.448 34 A N 0.508 123.321 122.820 -0.012 0.000 1.883 34 A HA -0.045 4.275 4.320 0.000 0.000 0.217 34 A C 2.557 180.123 177.584 -0.029 0.000 1.186 34 A CA 1.773 53.795 52.037 -0.026 0.000 0.624 34 A CB -0.557 18.424 19.000 -0.032 0.000 0.822 34 A HN 0.541 nan 8.150 nan 0.000 0.444 35 I N 0.068 120.629 120.570 -0.015 0.000 2.091 35 I HA -0.304 3.866 4.170 0.000 0.000 0.239 35 I C 2.274 178.376 176.117 -0.024 0.000 1.061 35 I CA 1.381 62.681 61.300 0.001 0.000 1.317 35 I CB -0.428 37.615 38.000 0.071 0.000 1.031 35 I HN 0.263 nan 8.210 nan 0.000 0.401 36 I N 1.002 121.575 120.570 0.004 0.000 2.194 36 I HA -0.241 3.929 4.170 0.000 0.000 0.246 36 I C 2.677 178.742 176.117 -0.086 0.000 1.093 36 I CA 2.048 63.335 61.300 -0.021 0.000 1.355 36 I CB -2.129 35.896 38.000 0.041 0.000 1.046 36 I HN 0.329 nan 8.210 nan 0.000 0.413 37 G N 0.288 109.047 108.800 -0.068 0.000 2.408 37 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 37 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 37 G C 2.004 176.827 174.900 -0.127 0.000 1.150 37 G CA 1.278 46.322 45.100 -0.092 0.000 0.776 37 G HN 0.441 nan 8.290 nan 0.000 0.542 38 R N 0.280 120.716 120.500 -0.106 0.000 2.096 38 R HA 0.140 4.481 4.340 0.000 0.000 0.235 38 R C 2.655 178.863 176.300 -0.152 0.000 1.127 38 R CA 1.675 57.709 56.100 -0.109 0.000 0.968 38 R CB -1.251 29.008 30.300 -0.069 0.000 0.861 38 R HN 0.332 nan 8.270 nan 0.000 0.440 39 V N 0.145 119.938 119.914 -0.202 0.000 2.270 39 V HA -0.269 3.851 4.120 0.000 0.000 0.245 39 V C 2.703 178.633 176.094 -0.273 0.000 1.043 39 V CA 1.957 64.070 62.300 -0.311 0.000 1.014 39 V CB -0.853 30.593 31.823 -0.628 0.000 0.645 39 V HN 0.601 nan 8.190 nan 0.000 0.447 40 Q N -0.802 118.857 119.800 -0.235 0.000 2.226 40 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 40 Q C 2.473 178.334 176.000 -0.232 0.000 0.975 40 Q CA 1.333 57.023 55.803 -0.188 0.000 0.866 40 Q CB -0.803 27.855 28.738 -0.133 0.000 0.915 40 Q HN 0.843 nan 8.270 nan 0.000 0.440 41 A N 1.030 123.666 122.820 -0.305 0.000 1.858 41 A HA -0.154 4.166 4.320 0.000 0.000 0.216 41 A C 2.393 179.724 177.584 -0.421 0.000 1.190 41 A CA 2.236 53.950 52.037 -0.539 0.000 0.617 41 A CB -0.989 17.690 19.000 -0.535 0.000 0.827 41 A HN 0.562 nan 8.150 nan 0.000 0.443 42 R N -0.576 119.801 120.500 -0.204 0.000 2.081 42 R HA -0.002 4.338 4.340 0.000 0.000 0.235 42 R C 2.197 178.479 176.300 -0.030 0.000 1.131 42 R CA 1.829 57.892 56.100 -0.061 0.000 0.960 42 R CB -1.898 28.373 30.300 -0.048 0.000 0.856 42 R HN 0.471 nan 8.270 nan 0.000 0.436 43 V N 0.612 120.481 119.914 -0.074 0.000 2.407 43 V HA -0.147 3.973 4.120 0.000 0.000 0.248 43 V C 2.887 178.978 176.094 -0.006 0.000 1.055 43 V CA 1.785 64.064 62.300 -0.036 0.000 1.049 43 V CB -0.815 30.977 31.823 -0.051 0.000 0.662 43 V HN 0.731 nan 8.190 nan 0.000 0.455 44 A N -1.262 121.537 122.820 -0.035 0.000 1.878 44 A HA -0.087 4.234 4.320 0.000 0.000 0.213 44 A C 2.118 179.807 177.584 0.175 0.000 1.192 44 A CA 1.064 53.116 52.037 0.025 0.000 0.619 44 A CB -0.599 nan 19.000 nan 0.000 0.837 44 A HN 0.475 nan 8.150 nan 0.000 0.446 45 Y N -0.393 119.900 120.300 -0.013 0.000 2.352 45 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 45 Y C 2.035 177.931 175.900 -0.007 0.000 1.136 45 Y CA 1.373 59.467 58.100 -0.010 0.000 1.227 45 Y CB -0.237 38.215 38.460 -0.013 0.000 0.991 45 Y HN 0.472 nan 8.280 nan 0.000 0.545 46 E N -1.011 119.286 120.200 0.162 0.000 2.562 46 E HA 0.229 4.579 4.350 0.000 0.000 0.214 46 E C 0.929 177.566 176.600 0.061 0.000 0.979 46 E CA 0.786 57.240 56.400 0.090 0.000 1.002 46 E CB 0.517 30.261 29.700 0.074 0.000 1.048 46 E HN 0.280 nan 8.360 nan 0.000 0.488 47 E N -0.289 119.948 120.200 0.063 0.000 3.070 47 E HA -0.231 4.119 4.350 0.000 0.000 0.285 47 E C 0.086 176.709 176.600 0.037 0.000 0.972 47 E CA 1.105 57.532 56.400 0.045 0.000 0.915 47 E CB -2.902 nan 29.700 nan 0.000 1.466 47 E HN 0.416 nan 8.360 nan 0.000 0.432 48 I N 0.406 120.998 120.570 0.037 0.000 2.668 48 I HA 0.265 4.435 4.170 0.000 0.000 0.285 48 I C 1.684 177.819 176.117 0.031 0.000 1.168 48 I CA 1.387 62.708 61.300 0.034 0.000 1.424 48 I CB 1.212 39.230 38.000 0.030 0.000 1.377 48 I HN 0.382 nan 8.210 nan 0.000 0.560 49 T N 3.005 117.580 114.554 0.035 0.000 2.980 49 T HA 0.023 4.373 4.350 0.000 0.000 0.252 49 T C 0.191 174.912 174.700 0.034 0.000 0.962 49 T CA -0.212 61.906 62.100 0.031 0.000 0.932 49 T CB 0.062 68.947 68.868 0.029 0.000 1.188 49 T HN 0.827 nan 8.240 nan 0.000 0.500 50 D N 0.833 121.264 120.400 0.052 0.000 2.302 50 D HA 0.251 4.891 4.640 0.000 0.000 0.248 50 D C 1.402 177.730 176.300 0.046 0.000 1.094 50 D CA -0.406 53.638 54.000 0.072 0.000 0.897 50 D CB 0.791 41.665 40.800 0.124 0.000 1.200 50 D HN 0.157 nan 8.370 nan 0.000 0.429 51 L N 1.328 122.530 121.223 -0.036 0.000 2.083 51 L HA -0.107 4.234 4.340 0.000 0.000 0.209 51 L C 1.725 178.449 176.870 -0.243 0.000 1.083 51 L CA 0.846 55.564 54.840 -0.203 0.000 0.752 51 L CB -0.458 41.362 42.059 -0.397 0.000 0.899 51 L HN 0.516 nan 8.230 nan 0.000 0.433 52 F N -0.281 119.686 119.950 0.030 0.000 2.325 52 F HA -0.147 4.380 4.527 0.000 0.000 0.299 52 F C 2.712 178.535 175.800 0.039 0.000 1.090 52 F CA 0.830 58.848 58.000 0.030 0.000 1.392 52 F CB -0.681 38.331 39.000 0.020 0.000 1.053 52 F HN -0.115 nan 8.300 nan 0.000 0.521 53 E N -0.153 120.157 120.200 0.183 0.000 2.072 53 E HA -0.101 4.249 4.350 0.000 0.000 0.190 53 E C 2.477 179.130 176.600 0.090 0.000 0.982 53 E CA 1.041 57.512 56.400 0.118 0.000 0.803 53 E CB -0.816 28.939 29.700 0.092 0.000 0.755 53 E HN 0.280 nan 8.360 nan 0.000 0.453 54 V N 0.785 120.746 119.914 0.077 0.000 2.358 54 V HA -0.199 3.921 4.120 0.000 0.000 0.246 54 V C 2.524 178.730 176.094 0.187 0.000 1.047 54 V CA 1.990 64.346 62.300 0.095 0.000 1.035 54 V CB -0.681 31.199 31.823 0.095 0.000 0.658 54 V HN 0.406 nan 8.190 nan 0.000 0.452 55 S N 0.106 115.887 115.700 0.134 0.000 2.365 55 S HA -0.270 4.200 4.470 0.000 0.000 0.225 55 S C 2.181 176.877 174.600 0.160 0.000 1.039 55 S CA 1.884 60.163 58.200 0.132 0.000 1.033 55 S CB -0.417 62.797 63.200 0.024 0.000 0.887 55 S HN 0.635 nan 8.310 nan 0.000 0.447 56 A N 0.324 123.222 122.820 0.130 0.000 1.908 56 A HA -0.107 4.213 4.320 0.000 0.000 0.218 56 A C 2.376 180.018 177.584 0.097 0.000 1.181 56 A CA 2.412 54.515 52.037 0.109 0.000 0.627 56 A CB -1.545 17.513 19.000 0.097 0.000 0.818 56 A HN 0.621 nan 8.150 nan 0.000 0.445 57 T N -1.517 113.087 114.554 0.082 0.000 2.777 57 T HA -0.124 4.226 4.350 0.000 0.000 0.266 57 T C 1.747 176.457 174.700 0.016 0.000 1.040 57 T CA 1.606 63.718 62.100 0.019 0.000 1.141 57 T CB -0.451 68.390 68.868 -0.045 0.000 0.868 57 T HN 0.507 nan 8.240 nan 0.000 0.444 58 Y N 1.196 121.504 120.300 0.013 0.000 2.165 58 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 58 Y C 2.349 178.263 175.900 0.022 0.000 1.155 58 Y CA 0.793 58.901 58.100 0.013 0.000 1.164 58 Y CB -0.476 37.983 38.460 -0.001 0.000 0.978 58 Y HN 0.112 nan 8.280 nan 0.000 0.513 59 L N -0.953 120.385 121.223 0.191 0.000 1.989 59 L HA -0.248 4.093 4.340 0.000 0.000 0.211 59 L C 2.233 179.159 176.870 0.093 0.000 1.071 59 L CA 1.597 56.506 54.840 0.115 0.000 0.749 59 L CB -0.661 41.450 42.059 0.087 0.000 0.890 59 L HN 0.119 nan 8.230 nan 0.000 0.431 60 V N 0.030 119.992 119.914 0.080 0.000 2.295 60 V HA -0.277 3.843 4.120 0.000 0.000 0.246 60 V C 2.759 178.895 176.094 0.071 0.000 1.049 60 V CA 1.742 64.083 62.300 0.068 0.000 1.024 60 V CB -0.777 31.079 31.823 0.054 0.000 0.648 60 V HN 0.573 nan 8.190 nan 0.000 0.447 61 A N -0.606 122.249 122.820 0.058 0.000 1.898 61 A HA -0.190 4.130 4.320 0.000 0.000 0.216 61 A C 2.386 180.031 177.584 0.102 0.000 1.181 61 A CA 2.368 54.435 52.037 0.050 0.000 0.620 61 A CB -0.889 18.107 19.000 -0.006 0.000 0.819 61 A HN 0.499 nan 8.150 nan 0.000 0.442 62 T N 0.228 114.870 114.554 0.148 0.000 2.777 62 T HA 0.052 4.402 4.350 0.000 0.000 0.266 62 T C 2.212 177.052 174.700 0.234 0.000 1.040 62 T CA 1.374 63.619 62.100 0.240 0.000 1.141 62 T CB -0.375 68.610 68.868 0.195 0.000 0.868 62 T HN 0.562 nan 8.240 nan 0.000 0.444 63 A N 1.775 124.671 122.820 0.127 0.000 1.933 63 A HA -0.080 4.240 4.320 0.000 0.000 0.218 63 A C 2.369 179.998 177.584 0.075 0.000 1.175 63 A CA 1.238 53.316 52.037 0.069 0.000 0.628 63 A CB -0.430 18.585 19.000 0.026 0.000 0.814 63 A HN 0.383 nan 8.150 nan 0.000 0.444 64 R N -1.077 119.497 120.500 0.124 0.000 2.115 64 R HA -0.058 4.282 4.340 0.000 0.000 0.230 64 R C 2.171 178.556 176.300 0.143 0.000 1.111 64 R CA 1.001 57.213 56.100 0.186 0.000 0.976 64 R CB -0.335 30.049 30.300 0.140 0.000 0.870 64 R HN 0.520 nan 8.270 nan 0.000 0.445 65 G N -1.419 107.423 108.800 0.071 0.000 2.683 65 G HA2 -0.134 3.826 3.960 0.000 0.000 0.213 65 G HA3 -0.134 3.826 3.960 0.000 0.000 0.213 65 G C 0.704 175.471 174.900 -0.222 0.000 1.142 65 G CA 0.205 45.259 45.100 -0.075 0.000 0.793 65 G HN 0.231 nan 8.290 nan 0.000 0.534 66 Y N -0.547 119.761 120.300 0.015 0.000 2.594 66 Y HA 0.385 4.935 4.550 0.000 0.000 0.283 66 Y C 2.471 178.337 175.900 -0.058 0.000 1.140 66 Y CA -0.358 57.734 58.100 -0.014 0.000 1.261 66 Y CB 0.139 38.587 38.460 -0.022 0.000 1.358 66 Y HN -0.005 nan 8.280 nan 0.000 0.513 67 I N -0.297 120.279 120.570 0.010 0.000 2.264 67 I HA -0.282 3.888 4.170 0.000 0.000 0.248 67 I C 0.045 175.990 176.117 -0.286 0.000 1.111 67 I CA 1.359 62.532 61.300 -0.212 0.000 1.382 67 I CB -0.225 37.502 38.000 -0.457 0.000 1.060 67 I HN 0.033 nan 8.210 nan 0.000 0.418 68 F N 2.524 122.489 119.950 0.024 0.000 2.652 68 F HA 0.086 4.614 4.527 0.000 0.000 0.352 68 F C 0.762 176.546 175.800 -0.026 0.000 1.259 68 F CA -1.109 56.892 58.000 0.000 0.000 1.249 68 F CB -1.242 37.754 39.000 -0.006 0.000 1.628 68 F HN 0.181 nan 8.300 nan 0.000 0.654 69 N N -0.393 118.349 118.700 0.070 0.000 2.415 69 N HA -0.045 4.696 4.740 0.000 0.000 0.248 69 N C 0.795 176.259 175.510 -0.077 0.000 1.271 69 N CA -0.175 52.869 53.050 -0.010 0.000 0.913 69 N CB 0.595 39.066 38.487 -0.027 0.000 1.129 69 N HN 0.219 nan 8.380 nan 0.000 0.444 70 D N 0.045 120.319 120.400 -0.210 0.000 2.190 70 D HA -0.209 4.431 4.640 0.000 0.000 0.200 70 D C 1.612 177.620 176.300 -0.487 0.000 0.992 70 D CA 1.805 55.564 54.000 -0.400 0.000 0.854 70 D CB -0.433 39.965 40.800 -0.670 0.000 0.936 70 D HN 0.732 nan 8.370 nan 0.000 0.462 71 A N 1.055 123.632 122.820 -0.405 0.000 1.872 71 A HA -0.183 4.137 4.320 0.000 0.000 0.214 71 A C 2.045 179.624 177.584 -0.008 0.000 1.187 71 A CA 1.393 53.329 52.037 -0.168 0.000 0.614 71 A CB -0.516 18.437 19.000 -0.079 0.000 0.826 71 A HN 0.169 nan 8.150 nan 0.000 0.442 72 N N 0.405 119.124 118.700 0.031 0.000 2.084 72 N HA -0.219 4.522 4.740 0.000 0.000 0.190 72 N C 1.893 177.463 175.510 0.099 0.000 1.030 72 N CA 2.633 55.758 53.050 0.124 0.000 0.849 72 N CB -0.377 38.213 38.487 0.172 0.000 1.012 72 N HN 0.463 nan 8.380 nan 0.000 0.423 73 K N 0.623 121.054 120.400 0.053 0.000 2.057 73 K HA -0.089 4.231 4.320 0.000 0.000 0.207 73 K C 2.569 179.187 176.600 0.030 0.000 1.049 73 K CA 2.129 58.431 56.287 0.025 0.000 0.931 73 K CB -1.581 30.918 32.500 -0.003 0.000 0.714 73 K HN 0.587 nan 8.250 nan 0.000 0.440 74 R N 0.767 121.289 120.500 0.036 0.000 2.115 74 R HA -0.049 4.292 4.340 0.000 0.000 0.230 74 R C 2.710 179.063 176.300 0.089 0.000 1.111 74 R CA 2.204 58.352 56.100 0.080 0.000 0.976 74 R CB -1.681 28.711 30.300 0.154 0.000 0.870 74 R HN 0.640 nan 8.270 nan 0.000 0.445 75 T N 0.385 114.999 114.554 0.100 0.000 2.737 75 T HA 0.039 4.390 4.350 0.000 0.000 0.265 75 T C 2.462 177.215 174.700 0.089 0.000 1.038 75 T CA 1.383 63.554 62.100 0.118 0.000 1.144 75 T CB -0.496 68.486 68.868 0.190 0.000 0.866 75 T HN 0.654 nan 8.240 nan 0.000 0.434 76 A N 1.292 124.156 122.820 0.073 0.000 1.892 76 A HA -0.072 4.248 4.320 0.000 0.000 0.218 76 A C 2.262 179.866 177.584 0.033 0.000 1.188 76 A CA 1.572 53.634 52.037 0.043 0.000 0.631 76 A CB -0.815 18.195 19.000 0.018 0.000 0.822 76 A HN 0.411 nan 8.150 nan 0.000 0.447 77 L N -0.138 121.106 121.223 0.036 0.000 2.068 77 L HA -0.042 4.298 4.340 0.000 0.000 0.204 77 L C 1.810 178.703 176.870 0.039 0.000 1.076 77 L CA 2.005 56.864 54.840 0.032 0.000 0.753 77 L CB -0.704 41.374 42.059 0.033 0.000 0.910 77 L HN 0.287 nan 8.230 nan 0.000 0.439 78 N N -0.210 118.519 118.700 0.048 0.000 2.192 78 N HA -0.203 4.538 4.740 0.000 0.000 0.188 78 N C 2.072 177.610 175.510 0.048 0.000 1.013 78 N CA 1.572 54.649 53.050 0.045 0.000 0.863 78 N CB -0.461 38.060 38.487 0.058 0.000 0.990 78 N HN 0.649 nan 8.380 nan 0.000 0.430 79 S N 0.123 115.857 115.700 0.057 0.000 2.371 79 S HA 0.052 4.522 4.470 0.000 0.000 0.224 79 S C 2.134 176.783 174.600 0.082 0.000 1.029 79 S CA 1.005 59.246 58.200 0.068 0.000 0.978 79 S CB -0.392 62.844 63.200 0.060 0.000 0.833 79 S HN 0.301 nan 8.310 nan 0.000 0.466 80 A N 1.670 124.527 122.820 0.061 0.000 1.908 80 A HA 0.056 4.376 4.320 0.000 0.000 0.218 80 A C 2.238 179.877 177.584 0.092 0.000 1.181 80 A CA 1.644 53.725 52.037 0.074 0.000 0.627 80 A CB -0.858 18.169 19.000 0.043 0.000 0.818 80 A HN 0.497 nan 8.150 nan 0.000 0.445 81 L N -0.734 120.507 121.223 0.030 0.000 2.156 81 L HA 0.031 4.371 4.340 0.000 0.000 0.208 81 L C 2.337 179.181 176.870 -0.043 0.000 1.095 81 L CA 1.032 55.842 54.840 -0.050 0.000 0.770 81 L CB -0.743 41.273 42.059 -0.071 0.000 0.914 81 L HN 0.415 nan 8.230 nan 0.000 0.439 82 L N -1.873 119.358 121.223 0.014 0.000 2.056 82 L HA -0.255 4.085 4.340 0.000 0.000 0.207 82 L C 2.510 179.395 176.870 0.025 0.000 1.078 82 L CA 1.437 56.286 54.840 0.014 0.000 0.749 82 L CB -0.353 41.733 42.059 0.045 0.000 0.901 82 L HN 0.266 nan 8.230 nan 0.000 0.433 83 F N 0.657 120.579 119.950 -0.047 0.000 2.126 83 F HA -0.280 4.247 4.527 0.001 0.000 0.299 83 F C 2.184 177.936 175.800 -0.080 0.000 1.096 83 F CA 1.679 59.644 58.000 -0.059 0.000 1.255 83 F CB -0.270 38.700 39.000 -0.051 0.000 0.997 83 F HN -0.044 nan 8.300 nan 0.000 0.479 84 L N -0.097 121.041 121.223 -0.142 0.000 2.046 84 L HA -0.203 4.137 4.340 0.000 0.000 0.208 84 L C 2.713 179.420 176.870 -0.272 0.000 1.077 84 L CA 1.497 56.191 54.840 -0.244 0.000 0.747 84 L CB -0.655 41.331 42.059 -0.122 0.000 0.896 84 L HN 0.057 nan 8.230 nan 0.000 0.432 85 R N -0.482 119.895 120.500 -0.206 0.000 2.073 85 R HA -0.110 4.231 4.340 0.000 0.000 0.234 85 R C 2.394 178.587 176.300 -0.178 0.000 1.134 85 R CA 0.988 56.989 56.100 -0.166 0.000 0.952 85 R CB -0.257 29.972 30.300 -0.119 0.000 0.850 85 R HN 0.240 nan 8.270 nan 0.000 0.433 86 R N 0.605 120.979 120.500 -0.209 0.000 2.170 86 R HA -0.110 4.231 4.340 0.000 0.000 0.242 86 R C 0.714 176.859 176.300 -0.258 0.000 1.145 86 R CA 1.265 57.240 56.100 -0.207 0.000 0.984 86 R CB -0.499 29.685 30.300 -0.194 0.000 0.869 86 R HN 0.364 nan 8.270 nan 0.000 0.455 87 N N -1.143 117.341 118.700 -0.360 0.000 2.238 87 N HA 0.143 4.883 4.740 0.000 0.000 0.222 87 N C 0.492 175.880 175.510 -0.202 0.000 1.133 87 N CA 0.552 53.404 53.050 -0.330 0.000 0.854 87 N CB 1.384 39.557 38.487 -0.524 0.000 1.041 87 N HN 0.301 nan 8.380 nan 0.000 0.510 88 G N -0.496 108.208 108.800 -0.160 0.000 2.175 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 88 G C -0.106 174.745 174.900 -0.081 0.000 0.982 88 G CA -0.149 44.890 45.100 -0.100 0.000 0.641 88 G HN 0.156 nan 8.290 nan 0.000 0.527 89 V N 1.172 121.022 119.914 -0.106 0.000 2.498 89 V HA 0.440 4.560 4.120 0.000 0.000 0.279 89 V C 0.776 176.812 176.094 -0.098 0.000 1.048 89 V CA -0.276 61.977 62.300 -0.079 0.000 0.967 89 V CB 1.652 33.422 31.823 -0.089 0.000 0.988 89 V HN 0.416 nan 8.190 nan 0.000 0.473 90 Q N 2.537 122.316 119.800 -0.035 0.000 2.286 90 Q HA 0.525 4.865 4.340 0.000 0.000 0.257 90 Q C -0.379 175.562 176.000 -0.097 0.000 0.941 90 Q CA -0.201 55.597 55.803 -0.008 0.000 0.912 90 Q CB 1.685 30.482 28.738 0.098 0.000 1.192 90 Q HN 0.796 nan 8.270 nan 0.000 0.410 91 V N 0.147 119.934 119.914 -0.210 0.000 3.113 91 V HA 0.908 5.029 4.120 0.000 0.000 0.316 91 V C -0.979 175.046 176.094 -0.116 0.000 1.125 91 V CA -0.946 60.964 62.300 -0.650 0.000 1.026 91 V CB 1.656 32.967 31.823 -0.854 0.000 1.080 91 V HN 0.725 nan 8.190 nan 0.000 0.444 92 F N -1.473 118.475 119.950 -0.004 0.000 2.703 92 F HA 0.664 5.191 4.527 0.000 0.000 0.308 92 F C -0.839 175.067 175.800 0.177 0.000 1.126 92 F CA -1.030 57.033 58.000 0.105 0.000 0.959 92 F CB 0.590 39.669 39.000 0.131 0.000 1.297 92 F HN 0.635 nan 8.300 nan 0.000 0.441 93 D N 1.445 122.013 120.400 0.279 0.000 2.472 93 D HA 0.365 5.005 4.640 0.000 0.000 0.237 93 D C -0.607 175.861 176.300 0.280 0.000 1.141 93 D CA 1.163 55.285 54.000 0.203 0.000 0.875 93 D CB 1.106 41.996 40.800 0.150 0.000 1.192 93 D HN 0.799 nan 8.370 nan 0.000 0.450 94 S N 2.289 118.092 115.700 0.171 0.000 2.541 94 S HA 0.482 4.952 4.470 0.000 0.000 0.271 94 S C -2.107 172.541 174.600 0.079 0.000 1.133 94 S CA -1.238 57.052 58.200 0.150 0.000 0.876 94 S CB 1.635 64.893 63.200 0.096 0.000 1.105 94 S HN 0.207 nan 8.310 nan 0.000 0.470 95 P HA -0.058 nan 4.420 nan 0.000 0.218 95 P C 1.224 178.537 177.300 0.021 0.000 1.148 95 P CA 0.768 63.891 63.100 0.039 0.000 0.822 95 P CB 0.179 31.900 31.700 0.034 0.000 0.784 96 E N -0.386 119.819 120.200 0.008 0.000 2.160 96 E HA -0.150 4.201 4.350 0.000 0.000 0.195 96 E C 1.971 178.565 176.600 -0.010 0.000 0.991 96 E CA 0.949 57.343 56.400 -0.010 0.000 0.810 96 E CB -0.655 29.026 29.700 -0.033 0.000 0.742 96 E HN 0.321 nan 8.360 nan 0.000 0.466 97 L N -0.044 121.180 121.223 0.001 0.000 2.141 97 L HA -0.150 4.191 4.340 0.000 0.000 0.209 97 L C 2.549 179.421 176.870 0.003 0.000 1.094 97 L CA 0.977 55.820 54.840 0.006 0.000 0.763 97 L CB -0.561 41.515 42.059 0.029 0.000 0.908 97 L HN 0.035 nan 8.230 nan 0.000 0.437 98 A N 0.290 123.115 122.820 0.008 0.000 1.851 98 A HA -0.260 4.060 4.320 0.000 0.000 0.216 98 A C 1.992 179.567 177.584 -0.015 0.000 1.195 98 A CA 2.247 54.285 52.037 0.002 0.000 0.622 98 A CB -0.617 18.389 19.000 0.010 0.000 0.831 98 A HN 0.347 nan 8.150 nan 0.000 0.444 99 D N -0.787 119.604 120.400 -0.016 0.000 2.224 99 D HA -0.063 4.577 4.640 0.000 0.000 0.205 99 D C 1.814 178.092 176.300 -0.037 0.000 0.965 99 D CA 0.781 54.766 54.000 -0.026 0.000 0.852 99 D CB -0.293 40.496 40.800 -0.020 0.000 0.947 99 D HN 0.303 nan 8.370 nan 0.000 0.494 100 L N 0.854 122.057 121.223 -0.033 0.000 2.012 100 L HA -0.182 4.159 4.340 0.000 0.000 0.210 100 L C 2.218 179.052 176.870 -0.059 0.000 1.073 100 L CA 1.695 56.510 54.840 -0.041 0.000 0.748 100 L CB -0.850 41.190 42.059 -0.031 0.000 0.891 100 L HN -0.032 nan 8.230 nan 0.000 0.431 101 T N -1.589 112.931 114.554 -0.057 0.000 2.708 101 T HA -0.214 4.136 4.350 0.000 0.000 0.266 101 T C 1.905 176.514 174.700 -0.151 0.000 1.037 101 T CA 1.650 63.701 62.100 -0.082 0.000 1.146 101 T CB -0.598 68.238 68.868 -0.054 0.000 0.865 101 T HN 0.276 nan 8.240 nan 0.000 0.435 102 V N 1.502 121.333 119.914 -0.137 0.000 2.343 102 V HA -0.045 4.076 4.120 0.000 0.000 0.247 102 V C 2.597 178.571 176.094 -0.199 0.000 1.051 102 V CA 2.389 64.572 62.300 -0.195 0.000 1.036 102 V CB -1.151 30.616 31.823 -0.093 0.000 0.654 102 V HN 0.580 nan 8.190 nan 0.000 0.451 103 G N -0.796 107.932 108.800 -0.120 0.000 2.442 103 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 103 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 103 G C 1.746 176.580 174.900 -0.110 0.000 1.141 103 G CA 1.074 46.118 45.100 -0.093 0.000 0.763 103 G HN 0.785 nan 8.290 nan 0.000 0.554 104 A N 0.950 123.695 122.820 -0.124 0.000 1.930 104 A HA 0.380 4.700 4.320 0.000 0.000 0.217 104 A C 2.777 180.253 177.584 -0.180 0.000 1.175 104 A CA 2.006 53.971 52.037 -0.120 0.000 0.627 104 A CB -0.619 18.323 19.000 -0.098 0.000 0.815 104 A HN 0.710 nan 8.150 nan 0.000 0.443 105 A N -0.195 122.430 122.820 -0.325 0.000 1.898 105 A HA -0.067 4.253 4.320 0.000 0.000 0.216 105 A C 2.371 179.686 177.584 -0.448 0.000 1.181 105 A CA 2.304 54.003 52.037 -0.564 0.000 0.620 105 A CB -1.229 17.028 19.000 -1.239 0.000 0.819 105 A HN 0.740 nan 8.150 nan 0.000 0.442 106 T N -4.356 110.003 114.554 -0.325 0.000 3.085 106 T HA 0.356 4.707 4.350 0.000 0.000 0.263 106 T C 1.486 176.179 174.700 -0.012 0.000 1.127 106 T CA 1.200 63.270 62.100 -0.050 0.000 1.103 106 T CB -0.038 68.832 68.868 0.004 0.000 0.921 106 T HN 1.712 nan 8.240 nan 0.000 0.510 107 G N 0.323 109.093 108.800 -0.051 0.000 2.176 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 107 G C 0.805 175.694 174.900 -0.020 0.000 0.979 107 G CA 0.502 45.587 45.100 -0.025 0.000 0.641 107 G HN 0.503 nan 8.290 nan 0.000 0.530 108 E N -0.579 119.606 120.200 -0.025 0.000 2.077 108 E HA 0.106 4.456 4.350 0.000 0.000 0.193 108 E C 1.442 178.029 176.600 -0.021 0.000 0.989 108 E CA 1.253 57.643 56.400 -0.017 0.000 0.800 108 E CB 0.072 29.762 29.700 -0.017 0.000 0.746 108 E HN 0.738 nan 8.360 nan 0.000 0.452 109 I N 1.263 121.814 120.570 -0.033 0.000 2.359 109 I HA 0.225 4.395 4.170 0.000 0.000 0.294 109 I C 0.470 176.568 176.117 -0.031 0.000 0.987 109 I CA -0.653 60.629 61.300 -0.031 0.000 1.225 109 I CB 1.806 39.783 38.000 -0.038 0.000 1.366 109 I HN 0.101 nan 8.210 nan 0.000 0.466 110 S N 4.365 120.050 115.700 -0.023 0.000 2.603 110 S HA 0.154 4.624 4.470 0.000 0.000 0.268 110 S C 0.966 175.551 174.600 -0.024 0.000 1.317 110 S CA -0.783 57.404 58.200 -0.021 0.000 1.012 110 S CB 1.863 65.054 63.200 -0.015 0.000 0.926 110 S HN 0.495 nan 8.310 nan 0.000 0.539 111 V N 1.942 121.842 119.914 -0.023 0.000 2.469 111 V HA -0.148 3.973 4.120 0.000 0.000 0.251 111 V C 2.359 178.442 176.094 -0.019 0.000 1.064 111 V CA 2.480 64.765 62.300 -0.025 0.000 1.066 111 V CB -0.890 30.918 31.823 -0.025 0.000 0.667 111 V HN 1.008 nan 8.190 nan 0.000 0.461 112 S N -0.107 115.585 115.700 -0.015 0.000 2.428 112 S HA -0.106 4.365 4.470 0.000 0.000 0.230 112 S C 2.032 176.626 174.600 -0.011 0.000 1.014 112 S CA 1.388 59.582 58.200 -0.010 0.000 0.957 112 S CB -0.093 63.102 63.200 -0.008 0.000 0.784 112 S HN 0.852 nan 8.310 nan 0.000 0.499 113 S N 1.127 116.818 115.700 -0.015 0.000 2.414 113 S HA 0.019 4.490 4.470 0.000 0.000 0.227 113 S C 1.897 176.485 174.600 -0.020 0.000 1.022 113 S CA 0.553 58.743 58.200 -0.017 0.000 0.958 113 S CB -0.487 62.702 63.200 -0.018 0.000 0.797 113 S HN 0.313 nan 8.310 nan 0.000 0.493 114 V N 2.755 122.656 119.914 -0.021 0.000 2.295 114 V HA -0.191 3.929 4.120 0.000 0.000 0.246 114 V C 2.982 179.070 176.094 -0.010 0.000 1.049 114 V CA 1.740 64.028 62.300 -0.020 0.000 1.024 114 V CB -1.468 30.341 31.823 -0.024 0.000 0.648 114 V HN 0.589 nan 8.190 nan 0.000 0.447 115 A N 1.378 124.195 122.820 -0.005 0.000 1.917 115 A HA -0.296 4.024 4.320 0.000 0.000 0.219 115 A C 1.927 179.514 177.584 0.006 0.000 1.182 115 A CA 2.369 54.410 52.037 0.007 0.000 0.633 115 A CB -0.701 18.302 19.000 0.006 0.000 0.819 115 A HN 0.772 nan 8.150 nan 0.000 0.448 116 D N -2.372 118.025 120.400 -0.006 0.000 2.346 116 D HA -0.006 4.634 4.640 0.000 0.000 0.206 116 D C 1.493 177.776 176.300 -0.028 0.000 1.001 116 D CA 1.318 55.312 54.000 -0.010 0.000 0.871 116 D CB -0.957 39.839 40.800 -0.007 0.000 0.943 116 D HN 0.252 nan 8.370 nan 0.000 0.518 117 T N 0.896 115.427 114.554 -0.037 0.000 2.708 117 T HA -0.060 4.290 4.350 0.000 0.000 0.266 117 T C 1.960 176.593 174.700 -0.111 0.000 1.037 117 T CA 1.178 63.238 62.100 -0.066 0.000 1.146 117 T CB -0.326 68.506 68.868 -0.060 0.000 0.865 117 T HN 0.141 nan 8.240 nan 0.000 0.435 118 L N 0.381 121.563 121.223 -0.067 0.000 2.017 118 L HA -0.067 4.274 4.340 0.000 0.000 0.208 118 L C 2.827 179.678 176.870 -0.031 0.000 1.073 118 L CA 1.393 56.206 54.840 -0.045 0.000 0.745 118 L CB -0.495 41.620 42.059 0.093 0.000 0.894 118 L HN 0.136 nan 8.230 nan 0.000 0.432 119 R N 0.267 120.771 120.500 0.006 0.000 2.091 119 R HA -0.236 4.104 4.340 0.000 0.000 0.238 119 R C 2.485 178.777 176.300 -0.013 0.000 1.136 119 R CA 1.817 57.931 56.100 0.022 0.000 0.959 119 R CB -0.153 30.159 30.300 0.020 0.000 0.856 119 R HN 0.177 nan 8.270 nan 0.000 0.437 120 R N -0.223 120.246 120.500 -0.053 0.000 2.073 120 R HA -0.120 4.221 4.340 0.000 0.000 0.234 120 R C 2.001 178.244 176.300 -0.094 0.000 1.134 120 R CA 1.367 57.432 56.100 -0.058 0.000 0.952 120 R CB -0.187 30.077 30.300 -0.061 0.000 0.850 120 R HN 0.165 nan 8.270 nan 0.000 0.433 121 L N -0.853 120.224 121.223 -0.243 0.000 2.109 121 L HA -0.082 4.258 4.340 0.000 0.000 0.207 121 L C 1.359 178.059 176.870 -0.283 0.000 1.086 121 L CA 1.738 56.337 54.840 -0.401 0.000 0.760 121 L CB -0.457 41.032 42.059 -0.950 0.000 0.910 121 L HN 0.285 nan 8.230 nan 0.000 0.437 122 Y N -1.870 118.425 120.300 -0.008 0.000 2.426 122 Y HA 0.404 4.954 4.550 0.000 0.000 0.249 122 Y C 1.553 177.473 175.900 0.034 0.000 1.103 122 Y CA -0.329 57.770 58.100 -0.002 0.000 1.256 122 Y CB 0.106 38.506 38.460 -0.101 0.000 1.208 122 Y HN 0.071 nan 8.280 nan 0.000 0.519 123 G N 0.542 109.425 108.800 0.139 0.000 2.616 123 G HA2 0.474 4.435 3.960 0.000 0.000 0.268 123 G HA3 0.474 4.435 3.960 0.000 0.000 0.268 123 G C 0.095 175.043 174.900 0.081 0.000 1.213 123 G CA 0.287 45.445 45.100 0.096 0.000 0.926 123 G HN 0.307 nan 8.290 nan 0.000 0.523 124 S N 0.000 115.735 115.700 0.058 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.228 58.200 0.047 0.000 1.107 124 S CB 0.000 63.222 63.200 0.036 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517