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 2f9z_1_D DATA FIRST_RESID -1 DATA SEQUENCE AHMKKVIGIG EYAVMKNPGV IVTLGLGSCV AVCMRDPVAK VGAMAHVMLP DATA SEQUENCE DSGGKTDKPG KYADTAVKTL VEELKKMGAK VERLEAKIAG GASMFESKGM DATA SEQUENCE NIGARNVEAV KKHLKDFGIK LLAEDTGGNR ARSVEYNIET GKLLVRKVXX DATA SEQUENCE XXXLEIKEI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.462 177.584 -0.203 0.000 1.274 -1 A CA 0.000 51.894 52.037 -0.238 0.000 0.836 -1 A CB 0.000 18.905 19.000 -0.159 0.000 0.831 0 H N 0.926 119.992 119.070 -0.007 0.000 2.761 0 H HA 0.519 5.074 4.556 -0.001 0.000 0.263 0 H C -0.645 174.680 175.328 -0.006 0.000 1.292 0 H CA -0.029 56.015 56.048 -0.007 0.000 1.540 0 H CB 0.499 30.258 29.762 -0.006 0.000 1.569 0 H HN 0.728 nan 8.280 nan 0.000 0.510 1 M N 0.984 120.646 119.600 0.103 0.000 2.061 1 M HA 0.599 5.078 4.480 -0.001 0.000 0.346 1 M C -0.949 175.377 176.300 0.044 0.000 1.112 1 M CA -0.593 54.741 55.300 0.057 0.000 1.021 1 M CB 1.200 33.819 32.600 0.031 0.000 1.530 1 M HN -0.109 nan 8.290 nan 0.000 0.437 2 K N 2.704 123.127 120.400 0.038 0.000 2.208 2 K HA 0.708 5.028 4.320 -0.001 0.000 0.247 2 K C -1.217 175.395 176.600 0.021 0.000 0.953 2 K CA -0.640 55.664 56.287 0.027 0.000 0.837 2 K CB 1.979 34.492 32.500 0.023 0.000 1.131 2 K HN 0.595 nan 8.250 nan 0.000 0.431 3 K N 0.986 121.398 120.400 0.020 0.000 2.565 3 K HA 0.400 4.720 4.320 -0.001 0.000 0.249 3 K C -1.413 175.196 176.600 0.015 0.000 0.958 3 K CA -0.836 55.458 56.287 0.012 0.000 0.806 3 K CB 1.231 33.736 32.500 0.007 0.000 1.194 3 K HN 0.416 nan 8.250 nan 0.000 0.434 4 V N 3.603 123.524 119.914 0.011 0.000 2.539 4 V HA 0.717 4.837 4.120 -0.001 0.000 0.292 4 V C 0.017 176.119 176.094 0.014 0.000 1.045 4 V CA -0.627 61.683 62.300 0.018 0.000 0.945 4 V CB 0.688 32.523 31.823 0.019 0.000 0.993 4 V HN 0.724 nan 8.190 nan 0.000 0.464 5 I N 2.285 122.873 120.570 0.031 0.000 2.474 5 I HA 0.936 5.105 4.170 -0.001 0.000 0.294 5 I C 0.601 176.760 176.117 0.070 0.000 1.005 5 I CA -0.543 60.775 61.300 0.029 0.000 1.113 5 I CB 1.566 39.586 38.000 0.034 0.000 1.289 5 I HN 0.791 nan 8.210 nan 0.000 0.436 6 G N 5.362 114.176 108.800 0.024 0.000 2.510 6 G HA2 0.529 4.488 3.960 -0.001 0.000 0.280 6 G HA3 0.529 4.488 3.960 -0.001 0.000 0.280 6 G C 0.012 174.843 174.900 -0.116 0.000 1.386 6 G CA -1.107 43.996 45.100 0.004 0.000 1.047 6 G HN 0.700 nan 8.290 nan 0.000 0.527 7 I N 0.798 121.189 120.570 -0.298 0.000 2.683 7 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 7 I C 1.538 177.417 176.117 -0.398 0.000 1.175 7 I CA 1.247 62.141 61.300 -0.677 0.000 1.429 7 I CB 0.393 38.153 38.000 -0.402 0.000 1.371 7 I HN 0.852 nan 8.210 nan 0.000 0.569 8 G N 3.705 112.263 108.800 -0.404 0.000 2.155 8 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.257 8 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.257 8 G C 0.036 174.894 174.900 -0.070 0.000 0.983 8 G CA 0.000 44.978 45.100 -0.203 0.000 0.676 8 G HN 0.724 nan 8.290 nan 0.000 0.528 9 E N -1.157 119.021 120.200 -0.037 0.000 2.259 9 E HA 0.750 5.100 4.350 -0.001 0.000 0.257 9 E C -0.269 176.410 176.600 0.132 0.000 0.998 9 E CA -0.878 55.533 56.400 0.019 0.000 0.866 9 E CB 1.349 31.020 29.700 -0.049 0.000 1.220 9 E HN 0.690 nan 8.360 nan 0.000 0.415 10 Y N -2.045 118.252 120.300 -0.006 0.000 2.638 10 Y HA 0.796 5.345 4.550 -0.001 0.000 0.335 10 Y C -1.643 174.259 175.900 0.003 0.000 1.155 10 Y CA -1.153 56.946 58.100 -0.002 0.000 1.046 10 Y CB 1.193 39.644 38.460 -0.015 0.000 1.303 10 Y HN 0.600 nan 8.280 nan 0.000 0.460 11 A N 1.053 123.897 122.820 0.040 0.000 2.606 11 A HA 0.783 5.103 4.320 -0.001 0.000 0.293 11 A C -2.227 175.414 177.584 0.095 0.000 1.082 11 A CA -0.815 51.190 52.037 -0.053 0.000 0.685 11 A CB 1.725 20.692 19.000 -0.056 0.000 1.284 11 A HN 0.971 nan 8.150 nan 0.000 0.408 12 V N 1.600 121.552 119.914 0.064 0.000 2.376 12 V HA 0.610 4.730 4.120 -0.001 0.000 0.287 12 V C -0.373 175.754 176.094 0.054 0.000 1.015 12 V CA -0.112 62.241 62.300 0.087 0.000 0.834 12 V CB 1.113 32.999 31.823 0.104 0.000 1.001 12 V HN 0.940 nan 8.190 nan 0.000 0.428 13 M N 5.069 124.706 119.600 0.061 0.000 2.383 13 M HA 0.559 5.039 4.480 -0.001 0.000 0.325 13 M C -0.048 176.275 176.300 0.040 0.000 1.092 13 M CA -0.096 55.230 55.300 0.044 0.000 0.961 13 M CB 1.515 34.142 32.600 0.045 0.000 1.672 13 M HN 0.526 nan 8.290 nan 0.000 0.438 14 K N 1.590 122.006 120.400 0.026 0.000 2.462 14 K HA 0.152 4.472 4.320 -0.001 0.000 0.257 14 K C 0.662 177.268 176.600 0.011 0.000 1.062 14 K CA -0.035 56.264 56.287 0.020 0.000 0.923 14 K CB 0.097 32.606 32.500 0.015 0.000 1.210 14 K HN 0.795 nan 8.250 nan 0.000 0.502 15 N N 0.996 119.699 118.700 0.003 0.000 2.258 15 N HA -0.126 4.613 4.740 -0.001 0.000 0.187 15 N C -1.102 174.403 175.510 -0.009 0.000 1.012 15 N CA 1.266 54.311 53.050 -0.008 0.000 0.870 15 N CB -0.608 37.875 38.487 -0.007 0.000 0.977 15 N HN 0.333 nan 8.380 nan 0.000 0.434 16 P HA -0.096 nan 4.420 nan 0.000 0.216 16 P C 0.762 178.067 177.300 0.007 0.000 1.167 16 P CA 2.086 65.189 63.100 0.005 0.000 0.914 16 P CB -0.169 31.535 31.700 0.008 0.000 0.793 17 G N -1.680 107.123 108.800 0.005 0.000 3.000 17 G HA2 0.466 4.425 3.960 -0.001 0.000 0.170 17 G HA3 0.466 4.425 3.960 -0.001 0.000 0.170 17 G C -1.362 173.533 174.900 -0.009 0.000 1.160 17 G CA -0.254 44.848 45.100 0.003 0.000 0.945 17 G HN 0.039 nan 8.290 nan 0.000 0.593 18 V N 1.013 120.930 119.914 0.006 0.000 2.547 18 V HA 0.565 4.685 4.120 -0.001 0.000 0.299 18 V C -0.366 175.756 176.094 0.047 0.000 1.040 18 V CA -0.514 61.795 62.300 0.017 0.000 0.913 18 V CB 1.623 33.449 31.823 0.005 0.000 0.992 18 V HN 0.486 nan 8.190 nan 0.000 0.449 19 I N 3.870 124.493 120.570 0.088 0.000 2.355 19 I HA 0.460 4.629 4.170 -0.001 0.000 0.288 19 I C -0.675 175.488 176.117 0.076 0.000 0.999 19 I CA -0.562 60.790 61.300 0.086 0.000 1.163 19 I CB 1.771 39.841 38.000 0.117 0.000 1.316 19 I HN 0.305 nan 8.210 nan 0.000 0.454 20 V N 4.582 124.524 119.914 0.046 0.000 2.581 20 V HA 0.561 4.680 4.120 -0.001 0.000 0.303 20 V C -0.026 176.084 176.094 0.028 0.000 1.041 20 V CA -0.468 61.851 62.300 0.032 0.000 0.907 20 V CB 1.962 33.798 31.823 0.022 0.000 0.994 20 V HN 0.739 nan 8.190 nan 0.000 0.442 21 T N 5.004 119.565 114.554 0.012 0.000 2.971 21 T HA 0.672 5.021 4.350 -0.001 0.000 0.304 21 T C -0.966 173.729 174.700 -0.008 0.000 1.038 21 T CA -0.320 61.791 62.100 0.018 0.000 1.007 21 T CB 0.693 69.556 68.868 -0.008 0.000 1.055 21 T HN 0.466 nan 8.240 nan 0.000 0.451 22 L N 2.690 123.927 121.223 0.024 0.000 2.331 22 L HA 0.708 5.048 4.340 -0.001 0.000 0.268 22 L C 1.473 178.359 176.870 0.028 0.000 1.015 22 L CA -0.990 53.858 54.840 0.014 0.000 0.807 22 L CB 0.994 43.066 42.059 0.021 0.000 1.293 22 L HN 0.940 nan 8.230 nan 0.000 0.451 23 G N 1.574 110.384 108.800 0.016 0.000 2.356 23 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.296 23 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.296 23 G C -0.051 174.870 174.900 0.036 0.000 1.022 23 G CA -0.104 45.014 45.100 0.030 0.000 0.961 23 G HN 0.394 nan 8.290 nan 0.000 0.510 24 L N 0.647 121.852 121.223 -0.030 0.000 2.485 24 L HA 0.393 4.732 4.340 -0.001 0.000 0.279 24 L C 1.782 178.651 176.870 -0.001 0.000 1.124 24 L CA 0.296 55.094 54.840 -0.069 0.000 0.888 24 L CB 0.261 42.212 42.059 -0.179 0.000 1.217 24 L HN 0.302 nan 8.230 nan 0.000 0.464 25 G N 1.386 110.219 108.800 0.054 0.000 2.542 25 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.211 25 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.211 25 G C 1.244 176.176 174.900 0.055 0.000 1.702 25 G CA 0.593 45.731 45.100 0.064 0.000 0.935 25 G HN 0.608 nan 8.290 nan 0.000 0.509 26 S N -1.099 114.645 115.700 0.073 0.000 2.558 26 S HA 0.115 4.584 4.470 -0.001 0.000 0.217 26 S C 0.957 175.588 174.600 0.053 0.000 0.975 26 S CA -0.249 57.986 58.200 0.058 0.000 0.912 26 S CB -0.712 62.524 63.200 0.061 0.000 0.776 26 S HN 0.311 nan 8.310 nan 0.000 0.526 27 C N 1.710 121.055 119.300 0.076 0.000 2.595 27 C HA 0.642 5.101 4.460 -0.001 0.000 0.384 27 C C 0.579 175.576 174.990 0.012 0.000 1.289 27 C CA -0.714 58.362 59.018 0.096 0.000 2.372 27 C CB 0.522 28.437 27.740 0.291 0.000 2.593 27 C HN 0.383 nan 8.230 nan 0.000 0.639 28 V N 1.934 121.856 119.914 0.013 0.000 2.555 28 V HA 0.627 4.746 4.120 -0.001 0.000 0.302 28 V C 0.309 176.356 176.094 -0.077 0.000 1.038 28 V CA -0.369 61.907 62.300 -0.039 0.000 0.887 28 V CB 1.611 33.426 31.823 -0.013 0.000 0.991 28 V HN 1.049 nan 8.190 nan 0.000 0.434 29 A N 4.718 127.463 122.820 -0.125 0.000 2.269 29 A HA 0.679 4.998 4.320 -0.001 0.000 0.302 29 A C -0.463 177.046 177.584 -0.125 0.000 1.266 29 A CA -0.335 51.617 52.037 -0.142 0.000 0.894 29 A CB 0.529 19.428 19.000 -0.168 0.000 1.147 29 A HN 0.684 nan 8.150 nan 0.000 0.537 30 V N 3.117 122.962 119.914 -0.115 0.000 2.333 30 V HA 0.236 4.355 4.120 -0.001 0.000 0.274 30 V C -0.143 175.819 176.094 -0.220 0.000 1.028 30 V CA -0.481 61.736 62.300 -0.138 0.000 0.851 30 V CB 0.386 32.148 31.823 -0.101 0.000 1.000 30 V HN 0.957 nan 8.190 nan 0.000 0.456 31 C N 6.484 125.575 119.300 -0.349 0.000 2.382 31 C HA 0.795 5.254 4.460 -0.001 0.000 0.327 31 C C 0.100 174.817 174.990 -0.455 0.000 1.250 31 C CA -0.692 57.923 59.018 -0.671 0.000 1.707 31 C CB 0.832 27.717 27.740 -1.425 0.000 2.272 31 C HN 0.865 nan 8.230 nan 0.000 0.506 32 M N 3.034 122.468 119.600 -0.276 0.000 2.421 32 M HA 0.561 5.040 4.480 -0.001 0.000 0.287 32 M C -0.692 175.715 176.300 0.179 0.000 1.183 32 M CA -0.345 54.942 55.300 -0.021 0.000 0.916 32 M CB 2.514 35.085 32.600 -0.048 0.000 1.701 32 M HN 0.956 nan 8.290 nan 0.000 0.470 33 R N 0.552 121.170 120.500 0.195 0.000 2.734 33 R HA 0.638 4.977 4.340 -0.001 0.000 0.271 33 R C -2.063 174.292 176.300 0.092 0.000 1.021 33 R CA -0.930 55.274 56.100 0.174 0.000 0.893 33 R CB 1.754 32.170 30.300 0.194 0.000 1.244 33 R HN 0.501 nan 8.270 nan 0.000 0.464 34 D N 2.056 122.494 120.400 0.063 0.000 2.492 34 D HA 0.298 4.937 4.640 -0.001 0.000 0.248 34 D C -1.826 174.490 176.300 0.028 0.000 1.101 34 D CA -2.488 51.537 54.000 0.043 0.000 0.840 34 D CB 2.336 43.159 40.800 0.038 0.000 1.209 34 D HN 0.374 nan 8.370 nan 0.000 0.524 35 P HA -0.073 nan 4.420 nan 0.000 0.220 35 P C 1.499 178.804 177.300 0.008 0.000 1.152 35 P CA 0.292 63.398 63.100 0.009 0.000 0.812 35 P CB 0.791 32.496 31.700 0.009 0.000 0.792 36 V N 1.412 121.334 119.914 0.013 0.000 2.244 36 V HA -0.141 3.979 4.120 -0.001 0.000 0.244 36 V C 2.781 178.882 176.094 0.012 0.000 1.042 36 V CA 2.418 64.725 62.300 0.012 0.000 1.006 36 V CB -1.799 30.033 31.823 0.014 0.000 0.641 36 V HN 0.082 nan 8.190 nan 0.000 0.446 37 A N -1.164 121.665 122.820 0.016 0.000 2.206 37 A HA -0.011 4.308 4.320 -0.001 0.000 0.211 37 A C 1.069 178.661 177.584 0.014 0.000 1.158 37 A CA 0.387 52.433 52.037 0.016 0.000 0.761 37 A CB -0.498 18.515 19.000 0.021 0.000 0.801 37 A HN 0.606 nan 8.150 nan 0.000 0.473 38 K N -1.403 119.003 120.400 0.011 0.000 3.689 38 K HA -0.108 4.211 4.320 -0.001 0.000 0.276 38 K C -0.675 175.930 176.600 0.010 0.000 0.932 38 K CA 0.871 57.161 56.287 0.004 0.000 0.758 38 K CB -1.905 30.595 32.500 -0.001 0.000 1.500 38 K HN 0.500 nan 8.250 nan 0.000 0.448 39 V N -0.670 119.257 119.914 0.021 0.000 3.012 39 V HA 0.898 5.018 4.120 -0.001 0.000 0.307 39 V C -0.016 176.114 176.094 0.060 0.000 1.166 39 V CA 0.234 62.555 62.300 0.035 0.000 0.974 39 V CB 2.336 34.182 31.823 0.037 0.000 1.040 39 V HN 0.491 nan 8.190 nan 0.000 0.428 40 G N 2.748 111.600 108.800 0.087 0.000 2.788 40 G HA2 1.038 4.997 3.960 -0.001 0.000 0.293 40 G HA3 1.038 4.997 3.960 -0.001 0.000 0.293 40 G C -1.049 173.950 174.900 0.166 0.000 1.392 40 G CA -0.145 45.054 45.100 0.167 0.000 0.810 40 G HN 1.715 nan 8.290 nan 0.000 0.508 41 A N -0.789 122.146 122.820 0.192 0.000 2.586 41 A HA 0.864 5.184 4.320 -0.001 0.000 0.290 41 A C -1.317 176.298 177.584 0.052 0.000 1.086 41 A CA -0.457 51.656 52.037 0.127 0.000 0.665 41 A CB 1.741 20.800 19.000 0.099 0.000 1.279 41 A HN 1.248 nan 8.150 nan 0.000 0.423 42 M N 0.487 120.121 119.600 0.056 0.000 2.322 42 M HA 0.637 5.116 4.480 -0.001 0.000 0.285 42 M C -1.460 174.878 176.300 0.062 0.000 1.119 42 M CA -0.348 54.943 55.300 -0.015 0.000 0.953 42 M CB 2.013 34.600 32.600 -0.021 0.000 1.701 42 M HN 1.508 nan 8.290 nan 0.000 0.479 43 A N 2.400 125.234 122.820 0.024 0.000 2.343 43 A HA 0.426 4.745 4.320 -0.001 0.000 0.316 43 A C -1.386 176.248 177.584 0.083 0.000 1.104 43 A CA -0.485 51.603 52.037 0.085 0.000 0.768 43 A CB 0.520 19.533 19.000 0.022 0.000 1.213 43 A HN 1.011 nan 8.150 nan 0.000 0.456 44 H N 3.140 122.212 119.070 0.003 0.000 2.745 44 H HA 0.375 4.931 4.556 -0.001 0.000 0.235 44 H C 0.418 175.723 175.328 -0.039 0.000 1.815 44 H CA -0.484 55.552 56.048 -0.020 0.000 1.321 44 H CB -0.008 29.745 29.762 -0.015 0.000 1.716 44 H HN 0.702 nan 8.280 nan 0.000 0.546 45 V N 2.945 122.944 119.914 0.143 0.000 2.644 45 V HA -0.113 4.006 4.120 -0.001 0.000 0.305 45 V C 0.888 177.026 176.094 0.073 0.000 1.053 45 V CA 0.344 62.675 62.300 0.052 0.000 1.186 45 V CB 0.922 32.758 31.823 0.022 0.000 0.895 45 V HN 0.907 nan 8.190 nan 0.000 0.490 46 M N 4.302 123.868 119.600 -0.057 0.000 2.571 46 M HA 0.435 4.915 4.480 -0.001 0.000 0.259 46 M C -0.097 176.172 176.300 -0.052 0.000 1.205 46 M CA 0.570 55.825 55.300 -0.075 0.000 1.138 46 M CB 0.364 32.848 32.600 -0.194 0.000 1.329 46 M HN 0.676 nan 8.290 nan 0.000 0.503 47 L N -0.715 120.473 121.223 -0.059 0.000 2.350 47 L HA 0.410 4.749 4.340 -0.001 0.000 0.260 47 L C -2.090 174.849 176.870 0.115 0.000 1.015 47 L CA -1.916 52.954 54.840 0.051 0.000 0.821 47 L CB 1.604 43.739 42.059 0.127 0.000 1.370 47 L HN -0.180 nan 8.230 nan 0.000 0.416 48 P HA -0.045 nan 4.420 nan 0.000 0.219 48 P C -0.757 176.632 177.300 0.147 0.000 1.150 48 P CA 1.074 64.245 63.100 0.117 0.000 0.814 48 P CB 0.277 32.031 31.700 0.090 0.000 0.787 49 D N -2.806 117.694 120.400 0.166 0.000 2.663 49 D HA 0.308 4.947 4.640 -0.001 0.000 0.233 49 D C -1.036 175.272 176.300 0.013 0.000 1.240 49 D CA -0.575 53.493 54.000 0.113 0.000 0.774 49 D CB 0.943 41.792 40.800 0.081 0.000 1.443 49 D HN -0.167 nan 8.370 nan 0.000 0.441 50 S N 0.205 115.786 115.700 -0.198 0.000 2.690 50 S HA 0.688 5.157 4.470 -0.001 0.000 0.291 50 S C 0.774 175.167 174.600 -0.344 0.000 1.138 50 S CA -0.354 57.459 58.200 -0.645 0.000 1.013 50 S CB 1.718 64.466 63.200 -0.754 0.000 1.053 50 S HN 0.615 nan 8.310 nan 0.000 0.539 51 G N -1.029 107.553 108.800 -0.363 0.000 3.949 51 G HA2 0.491 4.450 3.960 -0.001 0.000 0.295 51 G HA3 0.491 4.450 3.960 -0.001 0.000 0.295 51 G C 1.009 175.818 174.900 -0.153 0.000 1.286 51 G CA -0.223 44.766 45.100 -0.186 0.000 1.171 51 G HN 1.856 nan 8.290 nan 0.000 0.586 52 G N 0.883 109.587 108.800 -0.160 0.000 2.184 52 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 52 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 52 G C 0.679 175.517 174.900 -0.104 0.000 0.975 52 G CA 0.481 45.518 45.100 -0.105 0.000 0.642 52 G HN 0.862 nan 8.290 nan 0.000 0.536 53 K N 0.816 121.122 120.400 -0.156 0.000 2.167 53 K HA 0.396 4.715 4.320 -0.001 0.000 0.275 53 K C 0.073 176.639 176.600 -0.056 0.000 1.103 53 K CA 0.304 56.529 56.287 -0.104 0.000 0.963 53 K CB 0.632 33.063 32.500 -0.115 0.000 1.243 53 K HN 0.166 nan 8.250 nan 0.000 0.407 54 T N 2.872 117.415 114.554 -0.018 0.000 3.176 54 T HA 0.041 4.391 4.350 -0.001 0.000 0.301 54 T C 0.212 174.937 174.700 0.043 0.000 1.115 54 T CA -0.307 61.802 62.100 0.015 0.000 1.027 54 T CB -0.109 68.761 68.868 0.004 0.000 1.063 54 T HN 0.788 nan 8.240 nan 0.000 0.669 55 D N 3.282 123.730 120.400 0.081 0.000 2.412 55 D HA 0.099 4.738 4.640 -0.001 0.000 0.298 55 D C 0.377 176.740 176.300 0.106 0.000 1.136 55 D CA -0.216 53.834 54.000 0.083 0.000 0.988 55 D CB 0.179 41.026 40.800 0.079 0.000 1.712 55 D HN 0.338 nan 8.370 nan 0.000 0.503 56 K N 2.330 122.818 120.400 0.146 0.000 2.606 56 K HA 0.337 4.656 4.320 -0.001 0.000 0.196 56 K C -1.961 174.721 176.600 0.136 0.000 1.048 56 K CA -2.044 54.314 56.287 0.118 0.000 1.017 56 K CB 1.654 34.184 32.500 0.050 0.000 1.413 56 K HN -0.188 nan 8.250 nan 0.000 0.568 57 P HA -0.145 nan 4.420 nan 0.000 0.216 57 P C 1.102 178.383 177.300 -0.032 0.000 1.150 57 P CA 1.323 64.438 63.100 0.025 0.000 0.837 57 P CB 0.316 31.950 31.700 -0.111 0.000 0.786 58 G N 0.312 109.125 108.800 0.022 0.000 2.443 58 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 58 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 58 G C 1.736 176.613 174.900 -0.040 0.000 1.131 58 G CA 0.611 45.729 45.100 0.030 0.000 0.775 58 G HN 0.316 nan 8.290 nan 0.000 0.547 59 K N -0.591 119.728 120.400 -0.136 0.000 2.057 59 K HA -0.064 4.256 4.320 -0.001 0.000 0.207 59 K C -0.177 176.139 176.600 -0.474 0.000 1.049 59 K CA 0.586 56.641 56.287 -0.386 0.000 0.931 59 K CB -0.173 31.938 32.500 -0.648 0.000 0.714 59 K HN 0.384 nan 8.250 nan 0.000 0.440 60 Y N -0.721 119.562 120.300 -0.027 0.000 2.360 60 Y HA 0.359 4.909 4.550 -0.001 0.000 0.337 60 Y C 1.018 176.876 175.900 -0.070 0.000 1.039 60 Y CA -0.621 57.457 58.100 -0.037 0.000 1.109 60 Y CB 1.653 40.088 38.460 -0.042 0.000 1.201 60 Y HN -0.031 nan 8.280 nan 0.000 0.458 61 A N 1.832 124.703 122.820 0.085 0.000 1.865 61 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 61 A C 2.013 179.501 177.584 -0.158 0.000 1.191 61 A CA 2.214 54.254 52.037 0.006 0.000 0.623 61 A CB -0.725 18.324 19.000 0.082 0.000 0.826 61 A HN 0.954 nan 8.150 nan 0.000 0.444 62 D N 0.065 120.283 120.400 -0.303 0.000 2.123 62 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 62 D C 1.798 177.859 176.300 -0.397 0.000 0.992 62 D CA 2.422 55.922 54.000 -0.833 0.000 0.833 62 D CB -1.238 39.238 40.800 -0.540 0.000 0.954 62 D HN 0.502 nan 8.370 nan 0.000 0.455 63 T N -2.094 112.359 114.554 -0.169 0.000 3.014 63 T HA 0.353 4.702 4.350 -0.001 0.000 0.263 63 T C 2.219 176.823 174.700 -0.161 0.000 1.078 63 T CA 0.992 63.026 62.100 -0.111 0.000 1.135 63 T CB -0.248 68.610 68.868 -0.017 0.000 0.895 63 T HN 0.263 nan 8.240 nan 0.000 0.480 64 A N 1.804 124.531 122.820 -0.156 0.000 1.845 64 A HA 0.053 4.373 4.320 -0.001 0.000 0.215 64 A C 2.593 180.023 177.584 -0.257 0.000 1.195 64 A CA 1.655 53.570 52.037 -0.204 0.000 0.616 64 A CB -1.271 17.656 19.000 -0.122 0.000 0.832 64 A HN 0.356 nan 8.150 nan 0.000 0.443 65 V N 0.678 120.439 119.914 -0.254 0.000 2.324 65 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 65 V C 2.664 178.435 176.094 -0.537 0.000 1.060 65 V CA 2.453 64.542 62.300 -0.353 0.000 1.042 65 V CB -0.656 30.981 31.823 -0.310 0.000 0.650 65 V HN 0.548 nan 8.190 nan 0.000 0.450 66 K N 0.555 120.698 120.400 -0.428 0.000 2.076 66 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 66 K C 2.206 178.684 176.600 -0.204 0.000 1.051 66 K CA 1.836 57.938 56.287 -0.307 0.000 0.949 66 K CB -0.506 32.027 32.500 0.056 0.000 0.726 66 K HN 0.666 nan 8.250 nan 0.000 0.443 67 T N -0.688 113.728 114.554 -0.230 0.000 3.163 67 T HA 0.039 4.389 4.350 -0.001 0.000 0.260 67 T C 1.916 176.431 174.700 -0.308 0.000 1.156 67 T CA 0.400 62.343 62.100 -0.261 0.000 1.072 67 T CB -0.011 68.641 68.868 -0.360 0.000 0.937 67 T HN 0.084 nan 8.240 nan 0.000 0.528 68 L N 0.753 121.809 121.223 -0.278 0.000 2.286 68 L HA 0.149 4.489 4.340 -0.001 0.000 0.203 68 L C 2.874 179.669 176.870 -0.125 0.000 1.068 68 L CA 0.681 55.408 54.840 -0.190 0.000 0.811 68 L CB -0.200 41.746 42.059 -0.187 0.000 0.989 68 L HN 0.307 nan 8.230 nan 0.000 0.467 69 V N -2.598 117.208 119.914 -0.179 0.000 2.548 69 V HA -0.174 3.945 4.120 -0.001 0.000 0.249 69 V C 2.076 178.154 176.094 -0.025 0.000 1.055 69 V CA 1.657 63.893 62.300 -0.106 0.000 1.065 69 V CB -0.476 31.248 31.823 -0.165 0.000 0.681 69 V HN 0.514 nan 8.190 nan 0.000 0.462 70 E N 0.999 121.179 120.200 -0.034 0.000 2.031 70 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 70 E C 2.174 178.781 176.600 0.012 0.000 0.994 70 E CA 1.870 58.274 56.400 0.006 0.000 0.800 70 E CB -0.208 29.489 29.700 -0.005 0.000 0.752 70 E HN 0.802 nan 8.360 nan 0.000 0.447 71 E N -0.004 120.198 120.200 0.003 0.000 2.358 71 E HA -0.051 4.298 4.350 -0.001 0.000 0.195 71 E C 2.057 178.682 176.600 0.041 0.000 1.010 71 E CA 0.274 56.698 56.400 0.039 0.000 0.856 71 E CB 0.222 29.972 29.700 0.084 0.000 0.795 71 E HN 0.343 nan 8.360 nan 0.000 0.504 72 L N 0.596 121.835 121.223 0.026 0.000 2.168 72 L HA -0.019 4.320 4.340 -0.001 0.000 0.203 72 L C 2.503 179.392 176.870 0.032 0.000 1.078 72 L CA 0.692 55.551 54.840 0.032 0.000 0.780 72 L CB -0.173 41.901 42.059 0.025 0.000 0.939 72 L HN -0.012 nan 8.230 nan 0.000 0.451 73 K N 0.989 121.408 120.400 0.031 0.000 2.209 73 K HA -0.219 4.101 4.320 -0.001 0.000 0.204 73 K C 1.992 178.612 176.600 0.034 0.000 1.048 73 K CA 1.219 57.528 56.287 0.037 0.000 0.940 73 K CB 0.139 32.667 32.500 0.047 0.000 0.729 73 K HN 0.091 nan 8.250 nan 0.000 0.451 74 K N -0.019 120.400 120.400 0.033 0.000 2.459 74 K HA -0.044 4.276 4.320 -0.001 0.000 0.193 74 K C 1.528 178.147 176.600 0.031 0.000 1.030 74 K CA 0.279 56.585 56.287 0.032 0.000 1.026 74 K CB 0.176 32.696 32.500 0.033 0.000 0.809 74 K HN 0.022 nan 8.250 nan 0.000 0.504 75 M N -1.062 118.558 119.600 0.033 0.000 2.382 75 M HA 0.225 4.705 4.480 -0.001 0.000 0.247 75 M C 0.645 176.961 176.300 0.027 0.000 1.104 75 M CA 0.760 56.079 55.300 0.031 0.000 1.030 75 M CB 1.199 33.821 32.600 0.037 0.000 1.424 75 M HN 0.201 nan 8.290 nan 0.000 0.486 76 G N -0.647 108.169 108.800 0.027 0.000 2.227 76 G HA2 0.007 3.967 3.960 -0.001 0.000 0.168 76 G HA3 0.007 3.967 3.960 -0.001 0.000 0.168 76 G C 0.224 175.140 174.900 0.027 0.000 1.006 76 G CA -0.112 45.003 45.100 0.025 0.000 0.684 76 G HN 0.832 nan 8.290 nan 0.000 0.489 77 A N 0.435 123.273 122.820 0.030 0.000 2.351 77 A HA 0.662 4.982 4.320 -0.001 0.000 0.257 77 A C 0.356 177.962 177.584 0.035 0.000 1.087 77 A CA 0.224 52.281 52.037 0.033 0.000 0.798 77 A CB 0.404 19.425 19.000 0.035 0.000 1.033 77 A HN 0.303 nan 8.150 nan 0.000 0.488 78 K N 2.403 122.825 120.400 0.037 0.000 2.425 78 K HA 0.322 4.642 4.320 -0.001 0.000 0.259 78 K C 0.577 177.207 176.600 0.049 0.000 0.978 78 K CA -0.628 55.683 56.287 0.040 0.000 0.883 78 K CB 1.702 34.222 32.500 0.033 0.000 1.110 78 K HN 0.388 nan 8.250 nan 0.000 0.436 79 V N 2.399 122.351 119.914 0.064 0.000 2.418 79 V HA -0.340 3.779 4.120 -0.001 0.000 0.258 79 V C 2.178 178.316 176.094 0.074 0.000 1.088 79 V CA 2.012 64.363 62.300 0.085 0.000 1.091 79 V CB -0.712 31.191 31.823 0.134 0.000 0.669 79 V HN 0.788 nan 8.190 nan 0.000 0.461 80 E N 1.877 122.111 120.200 0.057 0.000 2.204 80 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 80 E C 1.917 178.542 176.600 0.041 0.000 0.990 80 E CA 1.502 57.929 56.400 0.046 0.000 0.821 80 E CB -0.336 29.385 29.700 0.035 0.000 0.750 80 E HN 0.841 nan 8.360 nan 0.000 0.477 81 R N 0.236 120.761 120.500 0.040 0.000 2.543 81 R HA 0.282 4.621 4.340 -0.001 0.000 0.323 81 R C -0.110 176.214 176.300 0.040 0.000 1.002 81 R CA -0.501 55.620 56.100 0.036 0.000 1.106 81 R CB 0.020 30.338 30.300 0.030 0.000 1.280 81 R HN -0.096 nan 8.270 nan 0.000 0.549 82 L N 2.455 123.706 121.223 0.045 0.000 2.416 82 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 82 L C 0.326 177.225 176.870 0.048 0.000 1.161 82 L CA 0.541 55.408 54.840 0.046 0.000 0.845 82 L CB 0.975 43.057 42.059 0.039 0.000 1.119 82 L HN 0.174 nan 8.230 nan 0.000 0.464 83 E N 1.605 121.840 120.200 0.060 0.000 2.232 83 E HA 0.807 5.157 4.350 -0.001 0.000 0.265 83 E C -0.976 175.659 176.600 0.058 0.000 1.001 83 E CA -1.020 55.419 56.400 0.065 0.000 0.870 83 E CB 1.729 31.480 29.700 0.084 0.000 1.175 83 E HN 0.599 nan 8.360 nan 0.000 0.407 84 A N 2.096 124.943 122.820 0.044 0.000 2.466 84 A HA 0.416 4.735 4.320 -0.001 0.000 0.284 84 A C -1.149 176.434 177.584 -0.002 0.000 1.049 84 A CA -0.759 51.280 52.037 0.003 0.000 0.760 84 A CB 0.829 19.822 19.000 -0.011 0.000 1.274 84 A HN 0.455 nan 8.150 nan 0.000 0.412 85 K N 2.288 122.665 120.400 -0.039 0.000 2.324 85 K HA 0.750 5.069 4.320 -0.001 0.000 0.253 85 K C -0.708 175.832 176.600 -0.101 0.000 0.932 85 K CA -0.482 55.786 56.287 -0.031 0.000 0.799 85 K CB 2.523 35.051 32.500 0.047 0.000 1.154 85 K HN 0.789 nan 8.250 nan 0.000 0.425 86 I N -1.567 118.965 120.570 -0.063 0.000 2.892 86 I HA 0.913 5.083 4.170 -0.001 0.000 0.306 86 I C -1.303 174.782 176.117 -0.053 0.000 1.078 86 I CA -0.983 60.273 61.300 -0.074 0.000 1.032 86 I CB 2.445 40.413 38.000 -0.053 0.000 1.229 86 I HN 0.623 nan 8.210 nan 0.000 0.435 87 A N 2.800 125.583 122.820 -0.062 0.000 2.532 87 A HA 0.898 5.217 4.320 -0.001 0.000 0.296 87 A C -0.305 177.243 177.584 -0.059 0.000 1.058 87 A CA 0.198 52.205 52.037 -0.050 0.000 0.729 87 A CB 0.964 19.936 19.000 -0.047 0.000 1.285 87 A HN 1.977 nan 8.150 nan 0.000 0.396 88 G N 0.358 109.134 108.800 -0.041 0.000 2.288 88 G HA2 0.562 4.521 3.960 -0.001 0.000 0.227 88 G HA3 0.562 4.521 3.960 -0.001 0.000 0.227 88 G C 1.023 175.914 174.900 -0.015 0.000 1.339 88 G CA 1.095 46.172 45.100 -0.039 0.000 1.057 88 G HN 2.627 nan 8.290 nan 0.000 0.470 89 G N -0.475 108.322 108.800 -0.004 0.000 2.273 89 G HA2 0.291 4.250 3.960 -0.001 0.000 0.280 89 G HA3 0.291 4.250 3.960 -0.001 0.000 0.280 89 G C 0.661 175.571 174.900 0.017 0.000 1.047 89 G CA 1.332 46.440 45.100 0.012 0.000 0.869 89 G HN 2.321 nan 8.290 nan 0.000 0.502 90 A N -0.134 122.697 122.820 0.018 0.000 2.304 90 A HA 0.811 5.130 4.320 -0.001 0.000 0.301 90 A C 0.905 178.514 177.584 0.041 0.000 1.132 90 A CA 0.517 52.566 52.037 0.021 0.000 0.819 90 A CB 0.863 19.869 19.000 0.010 0.000 1.094 90 A HN 1.754 nan 8.150 nan 0.000 0.492 91 S N 2.591 118.315 115.700 0.040 0.000 2.790 91 S HA 0.310 4.779 4.470 -0.001 0.000 0.202 91 S C 0.981 175.617 174.600 0.061 0.000 1.383 91 S CA -0.237 58.001 58.200 0.064 0.000 1.026 91 S CB -0.304 62.928 63.200 0.054 0.000 1.253 91 S HN 0.707 nan 8.310 nan 0.000 0.489 92 M N 0.627 120.264 119.600 0.063 0.000 2.065 92 M HA 0.078 4.558 4.480 -0.001 0.000 0.259 92 M C 0.149 176.410 176.300 -0.066 0.000 1.071 92 M CA 1.244 56.526 55.300 -0.030 0.000 1.109 92 M CB -0.989 31.558 32.600 -0.088 0.000 1.313 92 M HN 0.439 nan 8.290 nan 0.000 0.408 93 F N 2.183 122.136 119.950 0.005 0.000 2.299 93 F HA 0.150 4.677 4.527 -0.000 0.000 0.293 93 F C 1.116 176.919 175.800 0.005 0.000 1.252 93 F CA -0.904 57.098 58.000 0.005 0.000 1.160 93 F CB 0.232 39.235 39.000 0.005 0.000 1.405 93 F HN 0.194 nan 8.300 nan 0.000 0.517 94 E N -0.149 120.191 120.200 0.234 0.000 2.366 94 E HA 0.567 4.917 4.350 -0.001 0.000 0.266 94 E C -0.950 175.713 176.600 0.105 0.000 1.051 94 E CA -0.162 56.311 56.400 0.122 0.000 0.884 94 E CB 0.946 30.701 29.700 0.093 0.000 1.006 94 E HN 0.693 nan 8.360 nan 0.000 0.417 95 S N 0.511 116.252 115.700 0.068 0.000 2.388 95 S HA 0.542 5.011 4.470 -0.001 0.000 0.279 95 S C -0.413 174.208 174.600 0.035 0.000 0.987 95 S CA -0.449 57.781 58.200 0.050 0.000 0.993 95 S CB 0.358 nan 63.200 nan 0.000 1.207 95 S HN 0.767 nan 8.310 nan 0.000 0.425 96 K N 0.074 120.490 120.400 0.027 0.000 2.245 96 K HA 1.012 5.331 4.320 -0.001 0.000 0.234 96 K C 0.925 177.536 176.600 0.017 0.000 1.021 96 K CA -0.367 55.933 56.287 0.021 0.000 0.898 96 K CB 0.742 nan 32.500 nan 0.000 1.163 96 K HN 2.507 nan 8.250 nan 0.000 0.459 97 G N -1.242 107.567 108.800 0.015 0.000 2.545 97 G HA2 0.462 4.421 3.960 -0.001 0.000 0.279 97 G HA3 0.462 4.421 3.960 -0.001 0.000 0.279 97 G C 0.605 175.515 174.900 0.016 0.000 1.131 97 G CA 0.674 45.782 45.100 0.014 0.000 1.100 97 G HN 2.784 nan 8.290 nan 0.000 0.525 98 M N -0.771 118.839 119.600 0.017 0.000 4.005 98 M HA -0.063 4.416 4.480 -0.001 0.000 0.157 98 M C 0.487 176.801 176.300 0.022 0.000 1.526 98 M CA 1.501 56.812 55.300 0.019 0.000 1.084 98 M CB -2.076 nan 32.600 nan 0.000 1.343 98 M HN 2.159 nan 8.290 nan 0.000 0.240 99 N N 2.999 121.713 118.700 0.024 0.000 2.440 99 N HA 0.463 5.202 4.740 -0.001 0.000 0.265 99 N C 1.152 176.680 175.510 0.030 0.000 1.239 99 N CA 0.048 53.115 53.050 0.028 0.000 0.909 99 N CB 0.836 39.340 38.487 0.029 0.000 1.066 99 N HN 0.850 nan 8.380 nan 0.000 0.474 100 I N 1.825 122.414 120.570 0.032 0.000 2.185 100 I HA -0.277 3.892 4.170 -0.001 0.000 0.246 100 I C 2.550 178.689 176.117 0.036 0.000 1.088 100 I CA 1.724 63.045 61.300 0.034 0.000 1.347 100 I CB -0.819 37.201 38.000 0.033 0.000 1.041 100 I HN 0.787 nan 8.210 nan 0.000 0.415 101 G N 0.763 109.585 108.800 0.036 0.000 2.459 101 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 101 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 101 G C 1.911 176.828 174.900 0.028 0.000 1.183 101 G CA 1.077 46.197 45.100 0.033 0.000 0.776 101 G HN 0.519 nan 8.290 nan 0.000 0.552 102 A N 0.635 123.471 122.820 0.026 0.000 1.917 102 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 102 A C 2.510 180.110 177.584 0.027 0.000 1.182 102 A CA 2.041 54.091 52.037 0.023 0.000 0.633 102 A CB -0.389 18.623 19.000 0.021 0.000 0.819 102 A HN 0.247 nan 8.150 nan 0.000 0.448 103 R N 0.146 120.665 120.500 0.032 0.000 2.096 103 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 103 R C 1.729 178.058 176.300 0.049 0.000 1.127 103 R CA 1.790 57.914 56.100 0.039 0.000 0.968 103 R CB -1.310 29.015 30.300 0.042 0.000 0.861 103 R HN 0.835 nan 8.270 nan 0.000 0.440 104 N N 0.035 118.763 118.700 0.048 0.000 2.142 104 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 104 N C 1.771 177.309 175.510 0.046 0.000 1.023 104 N CA 1.068 54.149 53.050 0.053 0.000 0.852 104 N CB -0.168 38.345 38.487 0.044 0.000 0.998 104 N HN -0.092 nan 8.380 nan 0.000 0.424 105 V N 1.335 121.268 119.914 0.032 0.000 2.490 105 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 105 V C 2.307 178.418 176.094 0.028 0.000 1.061 105 V CA 1.626 63.939 62.300 0.023 0.000 1.064 105 V CB -0.513 31.318 31.823 0.015 0.000 0.670 105 V HN 0.370 nan 8.190 nan 0.000 0.461 106 E N 0.257 120.476 120.200 0.031 0.000 2.016 106 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 106 E C 2.313 178.935 176.600 0.038 0.000 0.985 106 E CA 1.139 57.555 56.400 0.027 0.000 0.802 106 E CB -0.251 29.462 29.700 0.022 0.000 0.762 106 E HN 0.510 nan 8.360 nan 0.000 0.448 107 A N 0.943 123.804 122.820 0.068 0.000 1.940 107 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 107 A C 2.389 180.098 177.584 0.207 0.000 1.176 107 A CA 1.587 53.702 52.037 0.130 0.000 0.631 107 A CB -0.913 18.193 19.000 0.176 0.000 0.814 107 A HN 0.316 nan 8.150 nan 0.000 0.446 108 V N -0.231 119.765 119.914 0.136 0.000 2.358 108 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 108 V C 2.278 178.427 176.094 0.092 0.000 1.047 108 V CA 2.548 64.917 62.300 0.115 0.000 1.035 108 V CB -0.486 31.365 31.823 0.046 0.000 0.658 108 V HN 0.591 nan 8.190 nan 0.000 0.452 109 K N -0.295 120.138 120.400 0.055 0.000 2.103 109 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 109 K C 2.282 178.900 176.600 0.029 0.000 1.052 109 K CA 1.337 57.646 56.287 0.036 0.000 0.945 109 K CB -0.197 32.315 32.500 0.020 0.000 0.722 109 K HN 0.416 nan 8.250 nan 0.000 0.443 110 K N 0.561 120.958 120.400 -0.005 0.000 2.097 110 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 110 K C 1.589 178.117 176.600 -0.120 0.000 1.049 110 K CA 1.615 57.846 56.287 -0.092 0.000 0.933 110 K CB -0.032 32.360 32.500 -0.179 0.000 0.717 110 K HN 0.273 nan 8.250 nan 0.000 0.442 111 H N -0.468 118.658 119.070 0.093 0.000 2.436 111 H HA -0.025 4.530 4.556 -0.001 0.000 0.294 111 H C 1.714 177.190 175.328 0.247 0.000 1.048 111 H CA 0.712 56.865 56.048 0.175 0.000 1.353 111 H CB 0.292 30.134 29.762 0.133 0.000 1.414 111 H HN 0.044 nan 8.280 nan 0.000 0.536 112 L N 1.089 122.438 121.223 0.211 0.000 2.056 112 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 112 L C 1.909 178.887 176.870 0.180 0.000 1.078 112 L CA 1.699 56.628 54.840 0.149 0.000 0.749 112 L CB -0.485 41.614 42.059 0.066 0.000 0.901 112 L HN 0.149 nan 8.230 nan 0.000 0.433 113 K N -0.716 119.756 120.400 0.120 0.000 2.057 113 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 113 K C 1.730 178.380 176.600 0.083 0.000 1.049 113 K CA 1.352 57.687 56.287 0.079 0.000 0.931 113 K CB -0.167 32.352 32.500 0.031 0.000 0.714 113 K HN 0.260 nan 8.250 nan 0.000 0.440 114 D N 0.373 120.831 120.400 0.095 0.000 2.123 114 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 114 D C 1.457 177.716 176.300 -0.068 0.000 0.992 114 D CA 1.207 55.207 54.000 -0.000 0.000 0.833 114 D CB -0.166 40.626 40.800 -0.014 0.000 0.954 114 D HN 0.110 nan 8.370 nan 0.000 0.455 115 F N -0.192 119.774 119.950 0.027 0.000 2.748 115 F HA 0.193 4.720 4.527 -0.001 0.000 0.299 115 F C 1.816 177.626 175.800 0.016 0.000 1.154 115 F CA 0.637 58.651 58.000 0.024 0.000 1.446 115 F CB -0.109 38.908 39.000 0.028 0.000 1.112 115 F HN -0.009 nan 8.300 nan 0.000 0.584 116 G N 1.535 110.420 108.800 0.142 0.000 2.246 116 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.273 116 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.273 116 G C -0.028 174.931 174.900 0.099 0.000 1.055 116 G CA -0.065 45.087 45.100 0.088 0.000 0.851 116 G HN 0.361 nan 8.290 nan 0.000 0.500 117 I N 0.022 120.663 120.570 0.117 0.000 2.354 117 I HA 0.328 4.498 4.170 -0.001 0.000 0.286 117 I C 0.421 176.573 176.117 0.058 0.000 1.007 117 I CA -1.153 60.197 61.300 0.083 0.000 1.167 117 I CB 1.475 39.520 38.000 0.075 0.000 1.320 117 I HN -0.039 nan 8.210 nan 0.000 0.458 118 K N 6.054 126.481 120.400 0.045 0.000 2.326 118 K HA 0.319 4.639 4.320 -0.001 0.000 0.275 118 K C -0.655 175.962 176.600 0.029 0.000 1.018 118 K CA -0.040 56.267 56.287 0.034 0.000 0.962 118 K CB 0.670 33.188 32.500 0.029 0.000 0.953 118 K HN 0.547 nan 8.250 nan 0.000 0.475 119 L N 6.479 127.716 121.223 0.023 0.000 2.283 119 L HA 0.062 4.402 4.340 -0.001 0.000 0.287 119 L C 0.487 177.369 176.870 0.020 0.000 1.073 119 L CA -0.376 54.474 54.840 0.017 0.000 0.822 119 L CB 0.475 42.541 42.059 0.012 0.000 1.186 119 L HN 0.726 nan 8.230 nan 0.000 0.436 120 L N 4.725 125.963 121.223 0.026 0.000 2.109 120 L HA 0.089 4.429 4.340 -0.001 0.000 0.207 120 L C 0.773 177.658 176.870 0.025 0.000 1.086 120 L CA 1.099 55.957 54.840 0.030 0.000 0.760 120 L CB -0.418 41.667 42.059 0.043 0.000 0.910 120 L HN 0.700 nan 8.230 nan 0.000 0.437 121 A N -1.177 121.657 122.820 0.022 0.000 2.577 121 A HA 0.618 4.938 4.320 -0.001 0.000 0.297 121 A C -1.069 176.519 177.584 0.007 0.000 1.060 121 A CA -0.550 51.497 52.037 0.017 0.000 0.697 121 A CB 1.186 20.201 19.000 0.025 0.000 1.281 121 A HN 0.001 nan 8.150 nan 0.000 0.402 122 E N 0.963 121.166 120.200 0.004 0.000 2.275 122 E HA 0.501 4.851 4.350 -0.001 0.000 0.270 122 E C -1.964 174.635 176.600 -0.003 0.000 0.882 122 E CA -0.377 56.022 56.400 -0.003 0.000 0.758 122 E CB 1.765 31.464 29.700 -0.002 0.000 1.195 122 E HN 0.520 nan 8.360 nan 0.000 0.419 123 D N 3.973 124.369 120.400 -0.007 0.000 2.443 123 D HA 0.204 4.843 4.640 -0.001 0.000 0.281 123 D C -0.954 175.339 176.300 -0.012 0.000 1.210 123 D CA -0.143 53.852 54.000 -0.007 0.000 0.875 123 D CB 0.607 41.403 40.800 -0.007 0.000 1.125 123 D HN 0.438 nan 8.370 nan 0.000 0.503 124 T N -1.481 113.068 114.554 -0.008 0.000 2.807 124 T HA 0.856 5.206 4.350 -0.001 0.000 0.277 124 T C 1.057 175.755 174.700 -0.003 0.000 1.006 124 T CA -0.127 61.968 62.100 -0.008 0.000 1.006 124 T CB 1.209 70.073 68.868 -0.006 0.000 1.274 124 T HN 0.635 nan 8.240 nan 0.000 0.569 125 G N -0.087 108.714 108.800 0.000 0.000 2.547 125 G HA2 0.277 4.237 3.960 -0.001 0.000 0.271 125 G HA3 0.277 4.237 3.960 -0.001 0.000 0.271 125 G C 0.790 175.692 174.900 0.002 0.000 1.209 125 G CA 0.729 45.832 45.100 0.005 0.000 0.959 125 G HN 2.779 nan 8.290 nan 0.000 0.563 126 G N -1.502 107.299 108.800 0.002 0.000 2.584 126 G HA2 0.185 4.144 3.960 -0.001 0.000 0.229 126 G HA3 0.185 4.144 3.960 -0.001 0.000 0.229 126 G C 0.323 175.223 174.900 0.000 0.000 1.320 126 G CA 1.164 46.264 45.100 -0.001 0.000 0.891 126 G HN 2.461 nan 8.290 nan 0.000 0.573 127 N N -1.022 117.674 118.700 -0.007 0.000 2.075 127 N HA 0.160 4.900 4.740 -0.001 0.000 0.226 127 N C 0.626 176.121 175.510 -0.025 0.000 1.343 127 N CA 0.658 53.701 53.050 -0.011 0.000 0.881 127 N CB 0.303 38.781 38.487 -0.016 0.000 1.100 127 N HN 0.996 nan 8.380 nan 0.000 0.495 128 R N 0.483 120.969 120.500 -0.023 0.000 2.532 128 R HA 0.877 5.216 4.340 -0.001 0.000 0.295 128 R C -0.311 175.976 176.300 -0.021 0.000 0.968 128 R CA -0.899 55.182 56.100 -0.031 0.000 0.916 128 R CB 1.358 31.640 30.300 -0.030 0.000 1.124 128 R HN -0.025 nan 8.270 nan 0.000 0.463 129 A N 2.565 125.371 122.820 -0.022 0.000 2.292 129 A HA 0.482 4.801 4.320 -0.001 0.000 0.265 129 A C -0.168 177.406 177.584 -0.017 0.000 1.133 129 A CA -0.490 51.539 52.037 -0.012 0.000 0.807 129 A CB 0.274 19.272 19.000 -0.004 0.000 1.102 129 A HN 0.973 nan 8.150 nan 0.000 0.502 130 R N -1.703 118.785 120.500 -0.020 0.000 2.664 130 R HA 0.596 4.935 4.340 -0.001 0.000 0.266 130 R C -1.468 174.811 176.300 -0.035 0.000 1.046 130 R CA -0.561 55.523 56.100 -0.026 0.000 0.885 130 R CB 1.014 31.298 30.300 -0.028 0.000 1.254 130 R HN 0.459 nan 8.270 nan 0.000 0.465 131 S N 0.637 116.320 115.700 -0.028 0.000 2.537 131 S HA 0.714 5.183 4.470 -0.001 0.000 0.301 131 S C -0.506 174.077 174.600 -0.027 0.000 1.092 131 S CA -0.718 57.465 58.200 -0.029 0.000 1.048 131 S CB 1.937 65.128 63.200 -0.014 0.000 1.053 131 S HN 0.604 nan 8.310 nan 0.000 0.501 132 V N -0.261 119.636 119.914 -0.030 0.000 2.789 132 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 132 V C -1.116 174.988 176.094 0.017 0.000 1.073 132 V CA -0.736 61.558 62.300 -0.011 0.000 0.921 132 V CB 1.983 33.788 31.823 -0.029 0.000 1.009 132 V HN 0.872 nan 8.190 nan 0.000 0.426 133 E N 3.209 123.435 120.200 0.043 0.000 2.235 133 E HA 0.272 4.622 4.350 -0.001 0.000 0.252 133 E C -1.909 174.765 176.600 0.123 0.000 0.886 133 E CA -0.276 56.161 56.400 0.061 0.000 0.767 133 E CB 2.556 32.269 29.700 0.022 0.000 1.205 133 E HN 0.877 nan 8.360 nan 0.000 0.421 134 Y N 3.761 124.053 120.300 -0.015 0.000 2.477 134 Y HA 0.113 4.662 4.550 -0.001 0.000 0.349 134 Y C 0.152 176.048 175.900 -0.006 0.000 0.977 134 Y CA -0.592 57.502 58.100 -0.010 0.000 1.214 134 Y CB 0.470 38.926 38.460 -0.007 0.000 1.124 134 Y HN 0.376 nan 8.280 nan 0.000 0.521 135 N N 7.745 126.293 118.700 -0.254 0.000 2.437 135 N HA 0.052 4.791 4.740 -0.001 0.000 0.243 135 N C 1.021 176.250 175.510 -0.469 0.000 1.041 135 N CA -0.091 52.808 53.050 -0.252 0.000 0.940 135 N CB 0.593 38.988 38.487 -0.153 0.000 1.133 135 N HN 0.910 nan 8.380 nan 0.000 0.506 136 I N 0.415 120.754 120.570 -0.384 0.000 2.676 136 I HA -0.051 4.118 4.170 -0.001 0.000 0.259 136 I C 1.623 177.619 176.117 -0.202 0.000 1.194 136 I CA 0.848 61.931 61.300 -0.361 0.000 1.473 136 I CB -0.101 37.804 38.000 -0.158 0.000 1.096 136 I HN 0.491 nan 8.210 nan 0.000 0.443 137 E N 2.138 122.253 120.200 -0.141 0.000 2.106 137 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 137 E C 2.040 178.586 176.600 -0.091 0.000 0.984 137 E CA 2.254 58.602 56.400 -0.085 0.000 0.806 137 E CB 0.106 29.773 29.700 -0.056 0.000 0.750 137 E HN 0.697 nan 8.360 nan 0.000 0.458 138 T N -4.088 110.393 114.554 -0.122 0.000 2.990 138 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 138 T C 1.357 175.976 174.700 -0.135 0.000 1.041 138 T CA 0.573 62.612 62.100 -0.102 0.000 1.010 138 T CB 0.600 69.417 68.868 -0.084 0.000 1.003 138 T HN 0.267 nan 8.240 nan 0.000 0.499 139 G N 1.373 110.019 108.800 -0.257 0.000 2.249 139 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.273 139 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.273 139 G C -0.118 174.664 174.900 -0.195 0.000 1.036 139 G CA 0.364 45.264 45.100 -0.333 0.000 0.824 139 G HN 0.766 nan 8.290 nan 0.000 0.504 140 K N -0.223 120.063 120.400 -0.191 0.000 2.130 140 K HA 0.684 5.004 4.320 -0.001 0.000 0.268 140 K C 0.042 176.671 176.600 0.048 0.000 0.983 140 K CA -0.964 55.300 56.287 -0.039 0.000 0.893 140 K CB 0.849 33.324 32.500 -0.041 0.000 1.066 140 K HN 0.101 nan 8.250 nan 0.000 0.450 141 L N 6.207 127.513 121.223 0.138 0.000 2.313 141 L HA 0.353 4.693 4.340 -0.001 0.000 0.273 141 L C -1.248 175.672 176.870 0.082 0.000 1.028 141 L CA -1.066 53.887 54.840 0.188 0.000 0.871 141 L CB 0.808 42.986 42.059 0.197 0.000 1.242 141 L HN 0.607 nan 8.230 nan 0.000 0.434 142 L N 5.888 127.147 121.223 0.060 0.000 2.477 142 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 142 L C -0.528 176.353 176.870 0.018 0.000 1.157 142 L CA 0.551 55.406 54.840 0.025 0.000 0.889 142 L CB 0.984 43.050 42.059 0.011 0.000 1.158 142 L HN 0.324 nan 8.230 nan 0.000 0.473 143 V N 6.523 126.441 119.914 0.008 0.000 2.378 143 V HA 0.516 4.635 4.120 -0.001 0.000 0.288 143 V C -0.004 176.086 176.094 -0.006 0.000 1.016 143 V CA -0.704 61.595 62.300 -0.002 0.000 0.840 143 V CB 1.333 33.154 31.823 -0.003 0.000 0.994 143 V HN 0.753 nan 8.190 nan 0.000 0.431 144 R N 5.147 125.641 120.500 -0.010 0.000 2.388 144 R HA 0.632 4.972 4.340 -0.001 0.000 0.314 144 R C -0.444 175.848 176.300 -0.013 0.000 0.959 144 R CA -0.515 55.578 56.100 -0.011 0.000 0.851 144 R CB 1.080 31.374 30.300 -0.011 0.000 1.168 144 R HN 0.914 nan 8.270 nan 0.000 0.472 145 K N 1.892 122.284 120.400 -0.013 0.000 2.399 145 K HA 0.490 4.810 4.320 -0.001 0.000 0.260 145 K C -0.359 176.232 176.600 -0.015 0.000 1.049 145 K CA -1.010 55.267 56.287 -0.015 0.000 0.890 145 K CB 1.209 33.699 32.500 -0.016 0.000 1.430 145 K HN 0.224 nan 8.250 nan 0.000 0.459 153 E N 0.286 120.480 120.200 -0.009 0.000 2.152 153 E HA 0.294 4.644 4.350 -0.001 0.000 0.195 153 E C 0.434 177.028 176.600 -0.010 0.000 0.934 153 E CA 0.778 57.172 56.400 -0.010 0.000 0.869 153 E CB 0.555 30.249 29.700 -0.010 0.000 0.842 153 E HN 0.456 nan 8.360 nan 0.000 0.472 154 I N -0.296 120.269 120.570 -0.009 0.000 2.545 154 I HA 0.508 4.678 4.170 -0.001 0.000 0.292 154 I C -1.195 174.919 176.117 -0.006 0.000 1.040 154 I CA -0.988 60.307 61.300 -0.008 0.000 1.068 154 I CB 1.879 39.873 38.000 -0.010 0.000 1.251 154 I HN -0.117 nan 8.210 nan 0.000 0.424 155 K N 3.761 124.159 120.400 -0.004 0.000 2.509 155 K HA 0.675 4.994 4.320 -0.001 0.000 0.266 155 K C -1.470 175.131 176.600 0.003 0.000 0.987 155 K CA -0.929 55.357 56.287 -0.001 0.000 0.868 155 K CB 2.564 35.063 32.500 -0.001 0.000 1.421 155 K HN 0.690 nan 8.250 nan 0.000 0.444 156 E N 2.211 122.414 120.200 0.006 0.000 2.302 156 E HA 0.239 4.588 4.350 -0.001 0.000 0.263 156 E C -0.359 176.252 176.600 0.017 0.000 0.897 156 E CA -0.852 55.556 56.400 0.012 0.000 0.809 156 E CB 1.670 31.373 29.700 0.005 0.000 1.270 156 E HN 0.564 nan 8.360 nan 0.000 0.410 157 I N 0.000 120.588 120.570 0.029 0.000 2.984 157 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 157 I CA 0.000 61.319 61.300 0.032 0.000 1.566 157 I CB 0.000 38.016 38.000 0.027 0.000 1.214 157 I HN 0.000 nan 8.210 nan 0.000 0.494