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 1n34_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 R N 3.549 124.068 120.500 0.032 0.000 2.295 3 R HA 0.733 5.073 4.340 -0.000 0.000 0.324 3 R C -0.436 175.888 176.300 0.040 0.000 0.968 3 R CA -0.465 55.656 56.100 0.036 0.000 0.837 3 R CB 0.508 30.827 30.300 0.031 0.000 1.133 3 R HN 0.759 nan 8.270 nan 0.000 0.450 4 I N 2.008 122.606 120.570 0.048 0.000 5.919 4 I HA 0.341 4.511 4.170 -0.000 0.000 0.200 4 I C 0.608 176.758 176.117 0.056 0.000 0.707 4 I CA -0.878 60.455 61.300 0.054 0.000 2.435 4 I CB -0.391 37.647 38.000 0.063 0.000 1.363 4 I HN 0.623 nan 8.210 nan 0.000 0.496 5 A N 0.879 123.739 122.820 0.067 0.000 2.614 5 A HA 0.202 4.522 4.320 -0.000 0.000 0.231 5 A C 0.682 178.297 177.584 0.051 0.000 1.076 5 A CA 0.517 52.594 52.037 0.067 0.000 0.767 5 A CB -0.795 18.254 19.000 0.081 0.000 1.012 5 A HN 0.728 nan 8.150 nan 0.000 0.512 6 G N -0.456 108.370 108.800 0.042 0.000 2.224 6 G HA2 0.483 4.443 3.960 -0.000 0.000 0.239 6 G HA3 0.483 4.443 3.960 -0.000 0.000 0.239 6 G C 0.675 175.588 174.900 0.023 0.000 1.240 6 G CA 0.819 45.935 45.100 0.026 0.000 0.896 6 G HN 2.490 nan 8.290 nan 0.000 0.496 7 V N -1.610 118.314 119.914 0.018 0.000 5.479 7 V HA -0.169 3.951 4.120 -0.000 0.000 0.289 7 V C -0.459 175.653 176.094 0.030 0.000 0.595 7 V CA 1.539 63.849 62.300 0.015 0.000 0.649 7 V CB -2.196 29.626 31.823 -0.002 0.000 0.390 7 V HN 0.849 nan 8.190 nan 0.000 0.974 8 E N 0.678 120.903 120.200 0.043 0.000 2.278 8 E HA 0.790 5.140 4.350 -0.000 0.000 0.272 8 E C -0.807 175.832 176.600 0.065 0.000 0.890 8 E CA -0.719 55.718 56.400 0.062 0.000 0.770 8 E CB 2.260 32.005 29.700 0.074 0.000 1.212 8 E HN 0.490 nan 8.360 nan 0.000 0.415 9 I N 3.898 124.516 120.570 0.080 0.000 2.540 9 I HA 0.200 4.370 4.170 -0.000 0.000 0.280 9 I C -2.417 173.765 176.117 0.108 0.000 1.083 9 I CA -1.408 59.938 61.300 0.077 0.000 1.080 9 I CB 1.760 39.796 38.000 0.060 0.000 1.205 9 I HN 0.126 nan 8.210 nan 0.000 0.459 10 P HA 0.645 nan 4.420 nan 0.000 0.288 10 P C -0.832 176.483 177.300 0.025 0.000 1.267 10 P CA -0.638 62.494 63.100 0.054 0.000 0.815 10 P CB 2.034 33.710 31.700 -0.040 0.000 0.989 11 R N 2.399 122.915 120.500 0.027 0.000 2.643 11 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 11 R C 0.558 176.865 176.300 0.011 0.000 1.037 11 R CA -0.370 55.742 56.100 0.021 0.000 0.894 11 R CB 0.194 30.522 30.300 0.046 0.000 1.238 11 R HN 0.570 nan 8.270 nan 0.000 0.459 12 N N 0.589 119.291 118.700 0.002 0.000 2.889 12 N HA -0.240 4.500 4.740 -0.000 0.000 0.234 12 N C -1.071 174.431 175.510 -0.012 0.000 0.915 12 N CA 2.011 55.062 53.050 0.002 0.000 1.025 12 N CB -0.230 38.268 38.487 0.017 0.000 1.073 12 N HN 0.683 nan 8.380 nan 0.000 0.613 13 K N 1.211 121.587 120.400 -0.039 0.000 2.123 13 K HA 0.335 4.655 4.320 -0.000 0.000 0.259 13 K C 0.308 176.856 176.600 -0.086 0.000 0.960 13 K CA -0.791 55.456 56.287 -0.065 0.000 0.872 13 K CB 1.281 33.713 32.500 -0.113 0.000 1.079 13 K HN 0.053 nan 8.250 nan 0.000 0.440 14 R N 1.031 121.491 120.500 -0.066 0.000 2.474 14 R HA -0.160 4.180 4.340 -0.000 0.000 0.275 14 R C 0.978 177.226 176.300 -0.087 0.000 0.945 14 R CA 0.255 56.320 56.100 -0.059 0.000 1.115 14 R CB 0.008 30.280 30.300 -0.047 0.000 0.874 14 R HN 0.549 nan 8.270 nan 0.000 0.421 15 V N 3.366 123.244 119.914 -0.061 0.000 2.223 15 V HA -0.326 3.794 4.120 -0.000 0.000 0.244 15 V C 1.932 177.984 176.094 -0.071 0.000 1.045 15 V CA 2.118 64.380 62.300 -0.063 0.000 1.000 15 V CB -0.775 31.032 31.823 -0.026 0.000 0.635 15 V HN 1.000 nan 8.190 nan 0.000 0.445 16 D N 0.673 121.049 120.400 -0.041 0.000 2.218 16 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 16 D C 1.902 178.165 176.300 -0.062 0.000 1.007 16 D CA 1.930 55.911 54.000 -0.031 0.000 0.879 16 D CB -1.052 39.738 40.800 -0.016 0.000 0.918 16 D HN 0.367 nan 8.370 nan 0.000 0.449 17 V N 1.649 121.507 119.914 -0.094 0.000 2.239 17 V HA -0.103 4.017 4.120 -0.000 0.000 0.236 17 V C 2.724 178.657 176.094 -0.269 0.000 1.040 17 V CA 1.748 63.965 62.300 -0.139 0.000 0.996 17 V CB -1.246 30.492 31.823 -0.141 0.000 0.640 17 V HN 0.466 nan 8.190 nan 0.000 0.456 18 A N 0.383 122.960 122.820 -0.407 0.000 2.250 18 A HA -0.401 3.919 4.320 -0.000 0.000 0.259 18 A C 2.035 179.338 177.584 -0.468 0.000 2.387 18 A CA 3.273 54.927 52.037 -0.639 0.000 0.996 18 A CB -1.503 17.302 19.000 -0.324 0.000 0.701 18 A HN 0.572 nan 8.150 nan 0.000 0.499 19 L N -1.551 119.560 121.223 -0.187 0.000 2.318 19 L HA -0.389 3.951 4.340 -0.000 0.000 0.227 19 L C 2.517 179.381 176.870 -0.009 0.000 1.110 19 L CA 2.448 57.254 54.840 -0.058 0.000 0.840 19 L CB -1.819 40.223 42.059 -0.029 0.000 0.913 19 L HN 0.628 nan 8.230 nan 0.000 0.451 20 T N -1.632 112.908 114.554 -0.024 0.000 2.802 20 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 20 T C 1.485 176.316 174.700 0.219 0.000 1.062 20 T CA 1.481 63.618 62.100 0.063 0.000 1.133 20 T CB -0.393 68.528 68.868 0.089 0.000 0.852 20 T HN 0.262 nan 8.240 nan 0.000 0.485 21 Y N 0.729 121.017 120.300 -0.020 0.000 2.639 21 Y HA 0.231 4.781 4.550 -0.000 0.000 0.297 21 Y C 1.147 177.054 175.900 0.012 0.000 1.151 21 Y CA -0.945 57.154 58.100 -0.003 0.000 1.335 21 Y CB -0.835 37.629 38.460 0.006 0.000 0.994 21 Y HN 0.297 nan 8.280 nan 0.000 0.548 22 I N -1.185 119.482 120.570 0.161 0.000 2.428 22 I HA -0.031 4.139 4.170 -0.000 0.000 0.296 22 I C 1.298 177.464 176.117 0.082 0.000 0.985 22 I CA -0.773 60.594 61.300 0.112 0.000 1.260 22 I CB 0.976 39.020 38.000 0.074 0.000 1.389 22 I HN -0.056 nan 8.210 nan 0.000 0.484 23 Y N 5.132 125.424 120.300 -0.015 0.000 1.993 23 Y HA -0.240 4.310 4.550 -0.000 0.000 0.267 23 Y C 2.179 178.032 175.900 -0.079 0.000 1.155 23 Y CA 2.239 60.316 58.100 -0.038 0.000 1.105 23 Y CB -0.510 37.931 38.460 -0.032 0.000 0.960 23 Y HN 0.637 nan 8.280 nan 0.000 0.486 24 G N 0.188 108.975 108.800 -0.023 0.000 3.352 24 G HA2 0.263 4.223 3.960 -0.000 0.000 0.236 24 G HA3 0.263 4.223 3.960 -0.000 0.000 0.236 24 G C -0.357 174.329 174.900 -0.357 0.000 1.324 24 G CA 0.057 45.031 45.100 -0.210 0.000 1.404 24 G HN 0.265 nan 8.290 nan 0.000 0.542 25 I N -0.218 120.189 120.570 -0.271 0.000 2.610 25 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 25 I C 0.278 176.290 176.117 -0.175 0.000 1.163 25 I CA -0.825 60.312 61.300 -0.272 0.000 1.044 25 I CB 2.293 40.174 38.000 -0.198 0.000 1.251 25 I HN 0.111 nan 8.210 nan 0.000 0.424 26 G N 3.360 112.053 108.800 -0.179 0.000 2.788 26 G HA2 0.351 4.311 3.960 -0.000 0.000 0.293 26 G HA3 0.351 4.311 3.960 -0.000 0.000 0.293 26 G C 0.313 175.162 174.900 -0.084 0.000 1.305 26 G CA -0.378 44.655 45.100 -0.112 0.000 1.005 26 G HN 0.427 nan 8.290 nan 0.000 0.496 27 K N -0.247 120.122 120.400 -0.052 0.000 2.442 27 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 27 K C 2.341 178.921 176.600 -0.033 0.000 1.045 27 K CA 1.239 57.505 56.287 -0.035 0.000 0.937 27 K CB -0.492 31.995 32.500 -0.022 0.000 0.757 27 K HN 0.457 nan 8.250 nan 0.000 0.474 28 A N 0.930 123.719 122.820 -0.052 0.000 1.826 28 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 28 A C 1.967 179.538 177.584 -0.022 0.000 1.212 28 A CA 1.030 53.044 52.037 -0.039 0.000 0.605 28 A CB -0.379 18.587 19.000 -0.057 0.000 0.861 28 A HN 0.269 nan 8.150 nan 0.000 0.447 29 R N 0.140 120.591 120.500 -0.082 0.000 2.357 29 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 29 R C 1.877 178.202 176.300 0.042 0.000 1.047 29 R CA 0.499 56.580 56.100 -0.032 0.000 1.034 29 R CB -0.360 29.693 30.300 -0.412 0.000 0.875 29 R HN 0.518 nan 8.270 nan 0.000 0.473 30 A N 0.796 123.617 122.820 0.000 0.000 2.067 30 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 30 A C 1.684 179.300 177.584 0.054 0.000 1.158 30 A CA 1.369 53.416 52.037 0.016 0.000 0.661 30 A CB 0.086 19.078 19.000 -0.013 0.000 0.801 30 A HN 0.052 nan 8.150 nan 0.000 0.452 31 K N -1.029 119.413 120.400 0.070 0.000 2.367 31 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 31 K C 1.561 178.236 176.600 0.125 0.000 1.132 31 K CA 0.817 57.151 56.287 0.079 0.000 0.941 31 K CB -0.012 32.520 32.500 0.054 0.000 1.052 31 K HN 0.520 nan 8.250 nan 0.000 0.507 32 E N 0.242 120.539 120.200 0.161 0.000 2.510 32 E HA -0.120 4.230 4.350 -0.000 0.000 0.202 32 E C 1.086 177.882 176.600 0.328 0.000 1.072 32 E CA 0.814 57.350 56.400 0.226 0.000 0.883 32 E CB 0.130 29.991 29.700 0.269 0.000 0.818 32 E HN 0.308 nan 8.360 nan 0.000 0.548 33 A N -0.102 122.895 122.820 0.294 0.000 1.973 33 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 33 A C 1.613 179.348 177.584 0.253 0.000 1.200 33 A CA 0.092 52.333 52.037 0.340 0.000 0.707 33 A CB 0.148 19.308 19.000 0.266 0.000 0.862 33 A HN 0.244 nan 8.150 nan 0.000 0.461 34 L N 0.195 121.511 121.223 0.155 0.000 2.599 34 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 34 L C 1.741 178.653 176.870 0.070 0.000 1.141 34 L CA 0.899 55.796 54.840 0.095 0.000 0.877 34 L CB -0.493 41.604 42.059 0.064 0.000 1.009 34 L HN 0.339 nan 8.230 nan 0.000 0.447 35 E N 0.309 120.564 120.200 0.092 0.000 2.023 35 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 35 E C 1.849 178.441 176.600 -0.013 0.000 0.964 35 E CA 0.822 57.252 56.400 0.050 0.000 0.845 35 E CB 0.015 29.762 29.700 0.078 0.000 0.813 35 E HN 0.097 nan 8.360 nan 0.000 0.476 36 K N -0.148 120.212 120.400 -0.067 0.000 2.442 36 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 36 K C 1.515 177.965 176.600 -0.251 0.000 1.044 36 K CA 1.376 57.513 56.287 -0.250 0.000 0.941 36 K CB -0.020 32.124 32.500 -0.593 0.000 0.759 36 K HN 0.185 nan 8.250 nan 0.000 0.472 37 T N -1.253 113.228 114.554 -0.121 0.000 3.040 37 T HA 0.073 4.423 4.350 -0.000 0.000 0.252 37 T C 1.386 176.069 174.700 -0.029 0.000 1.064 37 T CA 0.686 62.750 62.100 -0.060 0.000 1.110 37 T CB 0.451 69.346 68.868 0.045 0.000 0.921 37 T HN 0.438 nan 8.240 nan 0.000 0.480 38 G N 2.018 110.809 108.800 -0.015 0.000 2.322 38 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 38 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 38 G C 0.405 175.308 174.900 0.005 0.000 0.992 38 G CA 0.287 45.382 45.100 -0.008 0.000 0.624 38 G HN 0.591 nan 8.290 nan 0.000 0.543 39 I N 1.807 122.384 120.570 0.012 0.000 3.114 39 I HA -0.135 4.035 4.170 -0.000 0.000 0.320 39 I C 1.289 177.416 176.117 0.016 0.000 1.230 39 I CA 0.608 61.918 61.300 0.016 0.000 1.440 39 I CB -0.002 38.014 38.000 0.027 0.000 1.334 39 I HN 0.517 nan 8.210 nan 0.000 0.532 40 N N 7.863 126.568 118.700 0.010 0.000 2.138 40 N HA -0.106 4.634 4.740 -0.000 0.000 0.271 40 N C -1.884 173.632 175.510 0.010 0.000 1.272 40 N CA -0.812 52.242 53.050 0.008 0.000 0.819 40 N CB 0.919 39.409 38.487 0.005 0.000 1.052 40 N HN 0.288 nan 8.380 nan 0.000 0.479 41 P HA 0.013 nan 4.420 nan 0.000 0.213 41 P C -0.434 176.867 177.300 0.002 0.000 1.176 41 P CA 0.729 63.835 63.100 0.010 0.000 0.894 41 P CB 0.096 31.803 31.700 0.011 0.000 0.771 42 A N 0.563 123.384 122.820 0.001 0.000 3.051 42 A HA 0.355 4.675 4.320 -0.000 0.000 0.275 42 A C 0.438 178.020 177.584 -0.004 0.000 1.900 42 A CA 0.639 52.674 52.037 -0.003 0.000 1.496 42 A CB -1.763 17.236 19.000 -0.001 0.000 1.013 42 A HN 0.332 nan 8.150 nan 0.000 0.611 43 T N -1.770 112.780 114.554 -0.007 0.000 2.696 43 T HA 0.766 5.116 4.350 -0.000 0.000 0.291 43 T C -0.609 174.083 174.700 -0.013 0.000 1.095 43 T CA -0.972 61.123 62.100 -0.007 0.000 1.026 43 T CB 1.119 69.985 68.868 -0.003 0.000 1.390 43 T HN 0.321 nan 8.240 nan 0.000 0.513 44 R N -0.005 120.488 120.500 -0.011 0.000 2.494 44 R HA 0.660 5.000 4.340 -0.000 0.000 0.305 44 R C 1.067 177.360 176.300 -0.013 0.000 0.959 44 R CA -0.631 55.460 56.100 -0.015 0.000 0.864 44 R CB 1.312 31.607 30.300 -0.010 0.000 1.159 44 R HN 0.524 nan 8.270 nan 0.000 0.446 45 V N 2.420 122.322 119.914 -0.020 0.000 2.469 45 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 45 V C 1.296 177.388 176.094 -0.003 0.000 1.064 45 V CA 1.589 63.882 62.300 -0.013 0.000 1.066 45 V CB -0.361 31.449 31.823 -0.021 0.000 0.667 45 V HN 0.562 nan 8.190 nan 0.000 0.461 46 K N 0.427 120.825 120.400 -0.003 0.000 3.216 46 K HA 0.073 4.393 4.320 -0.000 0.000 0.277 46 K C 0.129 176.730 176.600 0.002 0.000 1.246 46 K CA 0.503 56.791 56.287 0.002 0.000 1.227 46 K CB -0.609 31.893 32.500 0.004 0.000 1.487 46 K HN 0.334 nan 8.250 nan 0.000 0.341 47 D N -1.056 119.345 120.400 0.002 0.000 2.285 47 D HA 0.019 4.659 4.640 -0.000 0.000 0.628 47 D C -0.359 175.943 176.300 0.003 0.000 0.853 47 D CA -0.118 53.883 54.000 0.002 0.000 1.175 47 D CB -0.060 40.740 40.800 0.000 0.000 1.489 47 D HN 0.184 nan 8.370 nan 0.000 0.376 48 L N 1.457 122.682 121.223 0.004 0.000 2.516 48 L HA 0.103 4.443 4.340 -0.000 0.000 0.288 48 L C 1.345 178.219 176.870 0.007 0.000 1.246 48 L CA 0.657 55.501 54.840 0.006 0.000 0.844 48 L CB 0.380 42.445 42.059 0.009 0.000 1.106 48 L HN 0.013 nan 8.230 nan 0.000 0.509 49 T N 0.695 115.253 114.554 0.007 0.000 3.768 49 T HA -0.014 4.336 4.350 -0.000 0.000 0.372 49 T C 0.963 175.668 174.700 0.008 0.000 1.243 49 T CA -0.272 61.832 62.100 0.007 0.000 0.944 49 T CB 0.491 69.362 68.868 0.005 0.000 1.883 49 T HN 0.635 nan 8.240 nan 0.000 0.541 50 E N -0.575 119.630 120.200 0.008 0.000 2.391 50 E HA 0.383 4.733 4.350 -0.000 0.000 0.206 50 E C 1.757 178.363 176.600 0.010 0.000 0.851 50 E CA 0.357 56.763 56.400 0.009 0.000 1.059 50 E CB -0.222 29.483 29.700 0.007 0.000 1.065 50 E HN 0.515 nan 8.360 nan 0.000 0.512 51 A N 0.467 123.291 122.820 0.007 0.000 2.169 51 A HA 0.046 4.366 4.320 -0.000 0.000 0.212 51 A C 1.584 179.173 177.584 0.008 0.000 1.153 51 A CA 0.626 52.667 52.037 0.006 0.000 0.756 51 A CB -0.177 18.824 19.000 0.002 0.000 0.813 51 A HN 0.193 nan 8.150 nan 0.000 0.471 52 E N -0.349 119.858 120.200 0.011 0.000 2.024 52 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 52 E C 1.884 178.498 176.600 0.024 0.000 0.974 52 E CA 0.927 57.336 56.400 0.015 0.000 0.810 52 E CB -0.305 29.403 29.700 0.013 0.000 0.775 52 E HN 0.258 nan 8.360 nan 0.000 0.453 53 V N 1.886 121.814 119.914 0.023 0.000 2.317 53 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 53 V C 2.391 178.507 176.094 0.036 0.000 1.065 53 V CA 1.796 64.113 62.300 0.029 0.000 1.049 53 V CB -0.577 31.260 31.823 0.023 0.000 0.651 53 V HN 0.173 nan 8.190 nan 0.000 0.450 54 V N -0.070 119.862 119.914 0.029 0.000 2.220 54 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 54 V C 2.616 178.735 176.094 0.042 0.000 1.049 54 V CA 2.481 64.800 62.300 0.031 0.000 1.003 54 V CB -0.547 31.288 31.823 0.021 0.000 0.634 54 V HN 0.483 nan 8.190 nan 0.000 0.444 55 R N -0.834 119.687 120.500 0.035 0.000 2.204 55 R HA -0.199 4.141 4.340 -0.000 0.000 0.253 55 R C 2.095 178.449 176.300 0.091 0.000 1.172 55 R CA 1.978 58.101 56.100 0.039 0.000 0.994 55 R CB -0.385 29.924 30.300 0.015 0.000 0.874 55 R HN 0.535 nan 8.270 nan 0.000 0.462 56 L N -0.050 121.231 121.223 0.095 0.000 2.062 56 L HA -0.101 4.239 4.340 -0.000 0.000 0.202 56 L C 2.667 179.611 176.870 0.124 0.000 1.079 56 L CA 1.128 56.048 54.840 0.133 0.000 0.755 56 L CB -0.656 41.462 42.059 0.099 0.000 0.913 56 L HN 0.214 nan 8.230 nan 0.000 0.445 57 R N 0.942 121.494 120.500 0.087 0.000 2.119 57 R HA -0.279 4.061 4.340 -0.000 0.000 0.246 57 R C 1.935 178.282 176.300 0.078 0.000 1.146 57 R CA 2.172 58.316 56.100 0.075 0.000 0.962 57 R CB -0.870 29.463 30.300 0.055 0.000 0.863 57 R HN 0.457 nan 8.270 nan 0.000 0.442 58 E N -0.162 120.085 120.200 0.079 0.000 2.058 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 58 E C 1.726 178.399 176.600 0.122 0.000 0.997 58 E CA 1.344 57.789 56.400 0.075 0.000 0.801 58 E CB -0.213 29.519 29.700 0.054 0.000 0.746 58 E HN 0.478 nan 8.360 nan 0.000 0.450 59 Y N 1.030 121.309 120.300 -0.034 0.000 2.134 59 Y HA -0.130 4.420 4.550 -0.000 0.000 0.283 59 Y C 2.283 178.123 175.900 -0.100 0.000 1.108 59 Y CA 1.200 59.246 58.100 -0.089 0.000 1.096 59 Y CB -0.827 37.578 38.460 -0.091 0.000 1.005 59 Y HN -0.104 nan 8.280 nan 0.000 0.487 60 V N 1.123 120.994 119.914 -0.073 0.000 2.250 60 V HA -0.389 3.731 4.120 -0.000 0.000 0.253 60 V C 2.298 178.423 176.094 0.051 0.000 1.065 60 V CA 2.544 64.829 62.300 -0.024 0.000 1.039 60 V CB -0.834 31.081 31.823 0.154 0.000 0.647 60 V HN 0.438 nan 8.190 nan 0.000 0.446 61 E N -0.085 120.150 120.200 0.058 0.000 2.106 61 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 61 E C 1.427 178.047 176.600 0.033 0.000 0.984 61 E CA 0.958 57.396 56.400 0.063 0.000 0.806 61 E CB -0.106 29.628 29.700 0.056 0.000 0.750 61 E HN 0.706 nan 8.360 nan 0.000 0.458 62 N N -0.262 118.442 118.700 0.007 0.000 3.091 62 N HA 0.028 4.768 4.740 -0.000 0.000 0.255 62 N C -0.236 175.230 175.510 -0.073 0.000 1.204 62 N CA 0.158 53.204 53.050 -0.006 0.000 0.990 62 N CB 0.647 39.147 38.487 0.021 0.000 1.260 62 N HN -0.065 nan 8.380 nan 0.000 0.502 63 T N 1.259 115.710 114.554 -0.171 0.000 3.795 63 T HA 0.073 4.423 4.350 -0.000 0.000 0.279 63 T C -1.013 173.392 174.700 -0.493 0.000 0.922 63 T CA -0.203 61.641 62.100 -0.426 0.000 0.705 63 T CB -0.275 68.036 68.868 -0.929 0.000 1.164 63 T HN 0.385 nan 8.240 nan 0.000 0.882 64 W N 1.281 122.539 121.300 -0.070 0.000 4.003 64 W HA 0.719 5.379 4.660 -0.000 0.000 0.413 64 W C -0.597 175.911 176.519 -0.018 0.000 1.209 64 W CA -0.566 56.748 57.345 -0.050 0.000 0.900 64 W CB 0.749 30.164 29.460 -0.075 0.000 2.040 64 W HN -0.022 nan 8.180 nan 0.000 0.640 65 K N 1.702 122.280 120.400 0.298 0.000 2.740 65 K HA 0.409 4.729 4.320 -0.000 0.000 0.246 65 K C -1.330 175.350 176.600 0.134 0.000 1.021 65 K CA -0.146 56.237 56.287 0.160 0.000 1.021 65 K CB 0.205 32.777 32.500 0.121 0.000 1.233 65 K HN 0.145 nan 8.250 nan 0.000 0.497 66 L N 0.953 122.254 121.223 0.129 0.000 2.343 66 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 66 L C 0.645 177.574 176.870 0.098 0.000 1.050 66 L CA -0.699 54.226 54.840 0.141 0.000 0.956 66 L CB 0.276 42.413 42.059 0.130 0.000 1.576 66 L HN 0.523 nan 8.230 nan 0.000 0.521 67 E N 0.296 120.560 120.200 0.107 0.000 3.771 67 E HA -0.315 4.035 4.350 -0.000 0.000 0.271 67 E C 1.348 177.817 176.600 -0.218 0.000 1.545 67 E CA 1.315 57.662 56.400 -0.087 0.000 2.358 67 E CB -1.272 28.413 29.700 -0.025 0.000 2.055 67 E HN 0.911 nan 8.360 nan 0.000 0.431 68 G N 0.596 109.281 108.800 -0.193 0.000 2.679 68 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.222 68 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.222 68 G C 1.370 176.198 174.900 -0.119 0.000 1.164 68 G CA 1.927 46.926 45.100 -0.168 0.000 0.769 68 G HN 0.650 nan 8.290 nan 0.000 0.610 69 E N -0.258 119.904 120.200 -0.063 0.000 2.187 69 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 69 E C 2.335 178.925 176.600 -0.018 0.000 1.004 69 E CA 1.177 57.562 56.400 -0.026 0.000 0.813 69 E CB -0.177 29.526 29.700 0.005 0.000 0.736 69 E HN 0.561 nan 8.360 nan 0.000 0.468 70 L N -0.117 121.094 121.223 -0.020 0.000 2.121 70 L HA -0.001 4.339 4.340 -0.000 0.000 0.200 70 L C 2.407 179.274 176.870 -0.005 0.000 1.077 70 L CA 0.741 55.603 54.840 0.037 0.000 0.766 70 L CB -0.147 42.012 42.059 0.167 0.000 0.931 70 L HN -0.017 nan 8.230 nan 0.000 0.452 71 R N 0.326 120.714 120.500 -0.187 0.000 2.204 71 R HA -0.209 4.131 4.340 -0.000 0.000 0.253 71 R C 1.994 178.237 176.300 -0.095 0.000 1.172 71 R CA 1.443 57.410 56.100 -0.221 0.000 0.994 71 R CB -0.568 29.437 30.300 -0.491 0.000 0.874 71 R HN 0.513 nan 8.270 nan 0.000 0.462 72 A N 0.248 123.018 122.820 -0.084 0.000 2.095 72 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 72 A C 1.952 179.520 177.584 -0.028 0.000 1.162 72 A CA 0.483 52.488 52.037 -0.053 0.000 0.753 72 A CB -0.075 18.892 19.000 -0.054 0.000 0.840 72 A HN 0.371 nan 8.150 nan 0.000 0.468 73 E N 0.660 120.853 120.200 -0.011 0.000 2.072 73 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 73 E C 1.962 178.561 176.600 -0.002 0.000 0.982 73 E CA 1.711 58.111 56.400 0.001 0.000 0.803 73 E CB -0.161 29.549 29.700 0.018 0.000 0.755 73 E HN 0.448 nan 8.360 nan 0.000 0.453 74 V N -0.266 119.653 119.914 0.008 0.000 2.295 74 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 74 V C 2.501 178.576 176.094 -0.031 0.000 1.049 74 V CA 1.696 63.996 62.300 0.001 0.000 1.024 74 V CB -1.399 30.444 31.823 0.033 0.000 0.648 74 V HN 0.319 nan 8.190 nan 0.000 0.447 75 A N 1.020 123.821 122.820 -0.032 0.000 1.883 75 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 75 A C 2.459 180.010 177.584 -0.054 0.000 1.186 75 A CA 2.810 54.817 52.037 -0.049 0.000 0.624 75 A CB -1.208 17.766 19.000 -0.043 0.000 0.822 75 A HN 0.996 nan 8.150 nan 0.000 0.444 76 A N -0.244 122.553 122.820 -0.039 0.000 2.067 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 76 A C 2.011 179.573 177.584 -0.036 0.000 1.158 76 A CA 1.557 53.574 52.037 -0.034 0.000 0.661 76 A CB -0.617 18.369 19.000 -0.023 0.000 0.801 76 A HN 0.660 nan 8.150 nan 0.000 0.452 77 N N 0.375 119.052 118.700 -0.037 0.000 2.135 77 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 77 N C 1.669 177.141 175.510 -0.064 0.000 1.027 77 N CA 1.489 54.517 53.050 -0.036 0.000 0.849 77 N CB -0.171 38.302 38.487 -0.024 0.000 1.002 77 N HN 0.498 nan 8.380 nan 0.000 0.425 78 I N 1.103 121.608 120.570 -0.109 0.000 2.406 78 I HA -0.150 4.020 4.170 -0.000 0.000 0.249 78 I C 2.456 178.478 176.117 -0.159 0.000 1.122 78 I CA 0.503 61.683 61.300 -0.200 0.000 1.431 78 I CB -0.273 37.506 38.000 -0.369 0.000 1.087 78 I HN 0.106 nan 8.210 nan 0.000 0.424 79 K N 1.969 122.302 120.400 -0.113 0.000 2.293 79 K HA -0.250 4.070 4.320 -0.000 0.000 0.204 79 K C 2.023 178.592 176.600 -0.053 0.000 1.045 79 K CA 1.453 57.696 56.287 -0.074 0.000 0.933 79 K CB -0.296 32.172 32.500 -0.053 0.000 0.736 79 K HN 0.349 nan 8.250 nan 0.000 0.463 80 R N 0.302 120.771 120.500 -0.052 0.000 2.056 80 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 80 R C 2.162 178.449 176.300 -0.022 0.000 1.149 80 R CA 1.005 57.087 56.100 -0.030 0.000 0.937 80 R CB -0.378 29.907 30.300 -0.024 0.000 0.835 80 R HN 0.085 nan 8.270 nan 0.000 0.430 81 L N 1.205 122.412 121.223 -0.027 0.000 2.270 81 L HA -0.229 4.111 4.340 -0.000 0.000 0.217 81 L C 2.261 179.135 176.870 0.006 0.000 1.107 81 L CA 1.401 56.242 54.840 0.000 0.000 0.772 81 L CB -1.166 40.903 42.059 0.017 0.000 0.902 81 L HN 0.390 nan 8.230 nan 0.000 0.439 82 M N 0.076 119.669 119.600 -0.012 0.000 3.121 82 M HA -0.122 4.358 4.480 -0.000 0.000 0.266 82 M C 1.991 178.291 176.300 0.000 0.000 1.295 82 M CA 1.233 56.531 55.300 -0.005 0.000 1.055 82 M CB -1.297 31.293 32.600 -0.017 0.000 0.940 82 M HN 0.247 nan 8.290 nan 0.000 0.591 83 D N 1.410 121.808 120.400 -0.003 0.000 5.758 83 D HA -0.275 4.365 4.640 -0.000 0.000 0.404 83 D C 1.169 177.472 176.300 0.006 0.000 1.743 83 D CA 2.455 56.455 54.000 0.000 0.000 1.093 83 D CB -1.846 38.953 40.800 -0.002 0.000 0.497 83 D HN 0.683 nan 8.370 nan 0.000 0.944 84 I N -1.561 119.014 120.570 0.008 0.000 2.656 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.179 84 I C 1.580 177.708 176.117 0.019 0.000 1.384 84 I CA 0.598 61.907 61.300 0.014 0.000 0.648 84 I CB -0.108 37.903 38.000 0.017 0.000 1.826 84 I HN 0.100 nan 8.210 nan 0.000 1.073 85 G N 0.420 109.235 108.800 0.026 0.000 4.432 85 G HA2 0.309 4.269 3.960 -0.000 0.000 0.294 85 G HA3 0.309 4.269 3.960 -0.000 0.000 0.294 85 G C -0.377 174.553 174.900 0.050 0.000 1.141 85 G CA -0.151 44.969 45.100 0.033 0.000 0.895 85 G HN 0.757 nan 8.290 nan 0.000 0.548 86 C N 0.147 119.478 119.300 0.052 0.000 2.605 86 C HA 0.373 4.833 4.460 -0.000 0.000 0.404 86 C C 1.925 176.973 174.990 0.098 0.000 1.284 86 C CA -0.644 58.421 59.018 0.079 0.000 2.199 86 C CB 0.002 27.783 27.740 0.069 0.000 2.647 86 C HN 0.631 nan 8.230 nan 0.000 0.604 87 Y N 3.946 124.259 120.300 0.020 0.000 2.151 87 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 87 Y C 2.465 178.376 175.900 0.019 0.000 1.166 87 Y CA 2.346 60.454 58.100 0.014 0.000 1.163 87 Y CB -0.340 38.123 38.460 0.006 0.000 0.974 87 Y HN 0.794 nan 8.280 nan 0.000 0.511 88 R N -0.267 120.158 120.500 -0.125 0.000 2.096 88 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 88 R C 2.611 178.860 176.300 -0.084 0.000 1.139 88 R CA 1.458 57.462 56.100 -0.159 0.000 0.952 88 R CB -1.217 29.119 30.300 0.060 0.000 0.854 88 R HN 0.567 nan 8.270 nan 0.000 0.436 89 G N 1.360 110.162 108.800 0.004 0.000 2.469 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 89 G C 1.456 176.338 174.900 -0.029 0.000 1.136 89 G CA 0.804 45.929 45.100 0.042 0.000 0.759 89 G HN 0.156 nan 8.290 nan 0.000 0.562 90 L N -0.019 121.121 121.223 -0.139 0.000 1.971 90 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 90 L C 3.105 179.851 176.870 -0.207 0.000 1.072 90 L CA 1.350 56.091 54.840 -0.165 0.000 0.758 90 L CB -0.527 41.403 42.059 -0.215 0.000 0.889 90 L HN 0.074 nan 8.230 nan 0.000 0.433 91 R N -0.561 119.712 120.500 -0.378 0.000 2.200 91 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 91 R C 2.044 178.145 176.300 -0.331 0.000 1.127 91 R CA 1.132 57.005 56.100 -0.377 0.000 0.989 91 R CB -1.086 28.909 30.300 -0.509 0.000 0.869 91 R HN 0.567 nan 8.270 nan 0.000 0.459 92 H N 0.516 119.516 119.070 -0.117 0.000 2.418 92 H HA 0.105 4.661 4.556 -0.000 0.000 0.300 92 H C 1.809 177.102 175.328 -0.058 0.000 1.041 92 H CA 1.050 57.054 56.048 -0.073 0.000 1.364 92 H CB 0.145 29.869 29.762 -0.064 0.000 1.439 92 H HN 0.244 nan 8.280 nan 0.000 0.540 93 R N 0.851 121.385 120.500 0.056 0.000 2.339 93 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 93 R C 1.083 177.380 176.300 -0.005 0.000 1.018 93 R CA 0.689 56.800 56.100 0.019 0.000 1.036 93 R CB 0.212 30.515 30.300 0.006 0.000 0.899 93 R HN 0.013 nan 8.270 nan 0.000 0.473 94 R N -0.189 120.295 120.500 -0.026 0.000 2.517 94 R HA 0.150 4.490 4.340 -0.000 0.000 0.265 94 R C 0.526 176.805 176.300 -0.034 0.000 0.921 94 R CA 0.603 56.683 56.100 -0.034 0.000 1.054 94 R CB 1.064 31.333 30.300 -0.051 0.000 1.340 94 R HN 0.420 nan 8.270 nan 0.000 0.551 95 G N 2.540 111.318 108.800 -0.037 0.000 2.314 95 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 95 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 95 G C -0.072 174.796 174.900 -0.053 0.000 1.059 95 G CA 0.540 45.622 45.100 -0.030 0.000 0.982 95 G HN 0.138 nan 8.290 nan 0.000 0.505 96 L N -0.646 120.519 121.223 -0.095 0.000 2.183 96 L HA 0.646 4.986 4.340 -0.000 0.000 0.253 96 L C -1.815 174.983 176.870 -0.121 0.000 1.048 96 L CA -2.849 51.941 54.840 -0.084 0.000 0.890 96 L CB 1.785 43.804 42.059 -0.066 0.000 1.476 96 L HN -0.088 nan 8.230 nan 0.000 0.455 97 P HA -0.043 nan 4.420 nan 0.000 0.266 97 P C -0.048 177.181 177.300 -0.118 0.000 1.193 97 P CA 0.205 63.261 63.100 -0.074 0.000 0.770 97 P CB 1.142 32.827 31.700 -0.025 0.000 0.836 98 V N 2.609 122.455 119.914 -0.114 0.000 3.539 98 V HA 0.153 4.273 4.120 -0.000 0.000 0.262 98 V C 1.622 177.723 176.094 0.012 0.000 1.381 98 V CA 0.713 62.930 62.300 -0.137 0.000 1.060 98 V CB -0.299 31.368 31.823 -0.260 0.000 0.842 98 V HN 0.461 nan 8.190 nan 0.000 0.445 99 R N 1.444 121.959 120.500 0.025 0.000 2.831 99 R HA 0.484 4.824 4.340 -0.000 0.000 0.337 99 R C 0.758 177.091 176.300 0.056 0.000 1.200 99 R CA 0.485 56.617 56.100 0.053 0.000 1.088 99 R CB 0.548 30.867 30.300 0.032 0.000 1.397 99 R HN 0.433 nan 8.270 nan 0.000 0.581 100 G N 1.746 110.594 108.800 0.081 0.000 2.851 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 100 G C -0.611 174.308 174.900 0.032 0.000 1.100 100 G CA -0.534 44.599 45.100 0.054 0.000 1.197 100 G HN 0.316 nan 8.290 nan 0.000 0.561 101 Q N -0.948 118.874 119.800 0.036 0.000 2.605 101 Q HA 0.774 5.114 4.340 -0.000 0.000 0.296 101 Q C 0.490 176.502 176.000 0.020 0.000 1.056 101 Q CA -0.943 54.871 55.803 0.020 0.000 0.778 101 Q CB 1.358 30.102 28.738 0.011 0.000 1.497 101 Q HN 0.758 nan 8.270 nan 0.000 0.443 102 R N -1.138 119.369 120.500 0.012 0.000 2.549 102 R HA 0.645 4.985 4.340 -0.000 0.000 0.259 102 R C -0.174 176.131 176.300 0.009 0.000 1.095 102 R CA -0.010 56.096 56.100 0.010 0.000 1.148 102 R CB 0.576 30.879 30.300 0.005 0.000 1.181 102 R HN 0.793 nan 8.270 nan 0.000 0.571 103 T N -3.304 111.255 114.554 0.008 0.000 3.041 103 T HA 0.158 4.508 4.350 -0.000 0.000 0.276 103 T C 1.447 176.148 174.700 0.003 0.000 0.948 103 T CA -0.437 61.665 62.100 0.004 0.000 0.885 103 T CB -0.048 68.824 68.868 0.006 0.000 1.175 103 T HN 0.654 nan 8.240 nan 0.000 0.529 104 R N 2.247 122.749 120.500 0.003 0.000 2.285 104 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 104 R C 1.233 177.533 176.300 0.001 0.000 1.068 104 R CA 1.708 57.809 56.100 0.002 0.000 1.004 104 R CB -0.105 30.196 30.300 0.002 0.000 0.873 104 R HN 0.675 nan 8.270 nan 0.000 0.467 105 T N -3.351 111.203 114.554 0.000 0.000 2.478 105 T HA 0.141 4.491 4.350 -0.000 0.000 0.192 105 T C -0.542 174.157 174.700 -0.002 0.000 0.724 105 T CA -0.802 61.297 62.100 -0.001 0.000 1.389 105 T CB -0.070 68.797 68.868 -0.001 0.000 1.952 105 T HN -0.019 nan 8.240 nan 0.000 0.437 106 N N 2.166 120.865 118.700 -0.002 0.000 2.412 106 N HA 0.439 5.179 4.740 -0.000 0.000 0.279 106 N C 0.055 175.563 175.510 -0.003 0.000 1.287 106 N CA 0.517 53.566 53.050 -0.003 0.000 0.948 106 N CB 0.785 39.271 38.487 -0.002 0.000 1.255 106 N HN 0.837 nan 8.380 nan 0.000 0.485 107 A N 2.285 125.102 122.820 -0.005 0.000 2.554 107 A HA 0.100 4.420 4.320 -0.000 0.000 0.266 107 A C 1.420 178.999 177.584 -0.009 0.000 0.938 107 A CA -0.433 51.600 52.037 -0.007 0.000 1.045 107 A CB 0.390 19.386 19.000 -0.007 0.000 1.198 107 A HN 0.271 nan 8.150 nan 0.000 0.528 108 R N -0.151 120.346 120.500 -0.007 0.000 2.120 108 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 108 R C 1.865 178.161 176.300 -0.007 0.000 1.123 108 R CA 1.770 57.866 56.100 -0.006 0.000 0.975 108 R CB -1.578 28.719 30.300 -0.005 0.000 0.866 108 R HN 0.424 nan 8.270 nan 0.000 0.446 109 T N 0.617 115.167 114.554 -0.007 0.000 2.788 109 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 109 T C 1.719 176.416 174.700 -0.006 0.000 1.044 109 T CA 1.519 63.616 62.100 -0.006 0.000 1.139 109 T CB -0.005 68.859 68.868 -0.006 0.000 0.867 109 T HN 0.090 nan 8.240 nan 0.000 0.454 110 R N 0.071 120.565 120.500 -0.011 0.000 2.334 110 R HA 0.339 4.679 4.340 -0.000 0.000 0.216 110 R C 1.808 178.099 176.300 -0.016 0.000 0.905 110 R CA 0.765 56.856 56.100 -0.014 0.000 1.064 110 R CB -0.087 30.197 30.300 -0.027 0.000 1.046 110 R HN 0.255 nan 8.270 nan 0.000 0.508 111 K N -1.146 119.247 120.400 -0.013 0.000 2.262 111 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 111 K C 0.055 176.650 176.600 -0.008 0.000 1.058 111 K CA 0.917 57.197 56.287 -0.012 0.000 0.974 111 K CB 0.484 32.977 32.500 -0.011 0.000 0.910 111 K HN 0.193 nan 8.250 nan 0.000 0.484 112 G N 0.087 108.884 108.800 -0.006 0.000 2.462 112 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.685 112 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.685 112 G C -2.658 172.240 174.900 -0.004 0.000 1.295 112 G CA -0.800 44.297 45.100 -0.004 0.000 0.941 112 G HN 0.034 nan 8.290 nan 0.000 0.554 113 P HA 0.163 nan 4.420 nan 0.000 0.262 113 P C 0.268 177.566 177.300 -0.003 0.000 1.182 113 P CA -0.027 63.071 63.100 -0.003 0.000 0.761 113 P CB 0.282 31.980 31.700 -0.003 0.000 0.795 114 R N 3.495 123.993 120.500 -0.003 0.000 3.588 114 R HA -0.131 4.209 4.340 -0.000 0.000 0.321 114 R C -0.014 176.284 176.300 -0.003 0.000 0.664 114 R CA 0.855 56.954 56.100 -0.003 0.000 1.038 114 R CB -0.757 29.541 30.300 -0.003 0.000 0.907 114 R HN 0.459 nan 8.270 nan 0.000 0.358 115 K N 2.238 122.637 120.400 -0.003 0.000 2.184 115 K HA 0.125 4.445 4.320 -0.000 0.000 0.259 115 K C -0.015 176.584 176.600 -0.002 0.000 1.119 115 K CA -0.082 56.204 56.287 -0.002 0.000 0.991 115 K CB 0.844 33.342 32.500 -0.003 0.000 1.522 115 K HN 0.276 nan 8.250 nan 0.000 0.405 116 T N 0.611 115.164 114.554 -0.002 0.000 2.899 116 T HA 0.144 4.494 4.350 -0.000 0.000 0.295 116 T C 1.123 175.823 174.700 -0.001 0.000 1.033 116 T CA -0.562 61.537 62.100 -0.002 0.000 1.084 116 T CB 1.489 70.356 68.868 -0.002 0.000 0.979 116 T HN 0.153 nan 8.240 nan 0.000 0.532 117 V N 0.048 119.961 119.914 -0.001 0.000 3.658 117 V HA 0.658 4.778 4.120 -0.000 0.000 0.197 117 V C 0.827 176.920 176.094 -0.001 0.000 1.295 117 V CA 0.629 62.929 62.300 -0.001 0.000 1.298 117 V CB -0.171 31.652 31.823 -0.001 0.000 1.347 117 V HN 1.028 nan 8.190 nan 0.000 0.548 118 A N -1.233 121.587 122.820 -0.001 0.000 2.697 118 A HA 0.745 5.065 4.320 -0.000 0.000 0.111 118 A C 0.326 177.910 177.584 -0.001 0.000 1.504 118 A CA 0.837 52.873 52.037 -0.001 0.000 2.637 118 A CB 0.139 19.139 19.000 -0.001 0.000 2.822 118 A HN 1.934 nan 8.150 nan 0.000 1.206 119 G N 0.000 108.800 108.800 -0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925