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 3ofz_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 I N 0.737 121.382 120.570 0.125 0.000 2.685 2 I HA 0.211 4.381 4.170 -0.000 0.000 0.251 2 I C 0.953 177.134 176.117 0.106 0.000 1.102 2 I CA 1.450 62.806 61.300 0.094 0.000 1.442 2 I CB -0.048 37.992 38.000 0.065 0.000 1.194 2 I HN 0.897 nan 8.210 nan 0.000 0.448 3 Q N 1.713 121.587 119.800 0.124 0.000 3.238 3 Q HA -0.213 4.127 4.340 -0.000 0.000 0.025 3 Q C -0.366 175.663 176.000 0.048 0.000 1.711 3 Q CA 0.304 56.163 55.803 0.094 0.000 0.239 3 Q CB -0.420 28.410 28.738 0.153 0.000 0.585 3 Q HN 0.433 nan 8.270 nan 0.000 0.322 4 E N 2.837 123.050 120.200 0.022 0.000 2.502 4 E HA -0.105 4.245 4.350 -0.000 0.000 0.261 4 E C 0.251 176.863 176.600 0.019 0.000 0.974 4 E CA 0.646 57.054 56.400 0.014 0.000 0.936 4 E CB 0.406 30.107 29.700 0.002 0.000 0.926 4 E HN 0.517 nan 8.360 nan 0.000 0.459 5 Q N -0.110 119.699 119.800 0.016 0.000 1.036 5 Q HA -0.202 4.138 4.340 -0.000 0.000 0.297 5 Q C -0.480 175.533 176.000 0.021 0.000 1.037 5 Q CA 1.204 57.017 55.803 0.017 0.000 0.664 5 Q CB -1.681 27.068 28.738 0.018 0.000 4.508 5 Q HN 0.846 nan 8.270 nan 0.000 0.433 6 T N 0.159 114.727 114.554 0.023 0.000 1.377 6 T HA -0.141 4.209 4.350 -0.000 0.000 0.677 6 T C 0.055 174.766 174.700 0.018 0.000 0.963 6 T CA 0.700 62.815 62.100 0.026 0.000 3.590 6 T CB -0.497 68.394 68.868 0.038 0.000 2.055 6 T HN 0.331 nan 8.240 nan 0.000 0.401 7 M N 3.486 123.094 119.600 0.013 0.000 2.228 7 M HA 0.627 5.107 4.480 -0.000 0.000 0.326 7 M C 0.634 176.938 176.300 0.007 0.000 1.122 7 M CA -0.130 55.174 55.300 0.008 0.000 1.161 7 M CB 0.476 33.078 32.600 0.005 0.000 1.437 7 M HN 0.640 nan 8.290 nan 0.000 0.465 8 L N 0.252 121.475 121.223 0.000 0.000 2.465 8 L HA 0.603 4.943 4.340 -0.000 0.000 0.257 8 L C -0.448 176.415 176.870 -0.011 0.000 0.988 8 L CA -1.227 53.610 54.840 -0.005 0.000 0.827 8 L CB 1.607 43.662 42.059 -0.008 0.000 1.397 8 L HN 0.496 nan 8.230 nan 0.000 0.410 9 N N 0.371 119.061 118.700 -0.016 0.000 2.374 9 N HA 0.608 5.348 4.740 -0.000 0.000 0.284 9 N C -0.763 174.734 175.510 -0.020 0.000 1.280 9 N CA -0.320 52.718 53.050 -0.020 0.000 0.963 9 N CB 1.591 40.063 38.487 -0.024 0.000 1.141 9 N HN 0.445 nan 8.380 nan 0.000 0.565 10 V N -0.979 118.926 119.914 -0.015 0.000 2.577 10 V HA 0.522 4.641 4.120 -0.000 0.000 0.303 10 V C 0.218 176.345 176.094 0.055 0.000 1.042 10 V CA -1.005 61.299 62.300 0.006 0.000 0.872 10 V CB 1.245 33.075 31.823 0.011 0.000 0.998 10 V HN 0.769 nan 8.190 nan 0.000 0.423 11 A N 2.860 125.718 122.820 0.063 0.000 2.532 11 A HA 0.545 4.865 4.320 -0.000 0.000 0.273 11 A C 0.257 177.970 177.584 0.215 0.000 1.342 11 A CA 0.136 52.259 52.037 0.144 0.000 0.929 11 A CB -0.768 18.237 19.000 0.007 0.000 1.051 11 A HN 0.990 nan 8.150 nan 0.000 0.521 12 D N -2.479 118.095 120.400 0.290 0.000 2.579 12 D HA 0.273 4.913 4.640 -0.000 0.000 0.257 12 D C 0.260 176.850 176.300 0.483 0.000 1.176 12 D CA -0.521 53.609 54.000 0.216 0.000 0.914 12 D CB 0.023 40.845 40.800 0.037 0.000 1.431 12 D HN 0.034 nan 8.370 nan 0.000 0.454 13 N N 0.615 119.582 118.700 0.445 0.000 2.057 13 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 13 N C 0.951 176.546 175.510 0.141 0.000 1.093 13 N CA 2.092 55.334 53.050 0.320 0.000 0.902 13 N CB -1.225 37.402 38.487 0.233 0.000 1.040 13 N HN 1.052 nan 8.380 nan 0.000 0.435 14 S N -3.373 112.377 115.700 0.085 0.000 3.127 14 S HA -0.171 4.299 4.470 -0.000 0.000 0.281 14 S C 1.351 175.971 174.600 0.032 0.000 1.293 14 S CA 1.859 60.087 58.200 0.047 0.000 1.156 14 S CB -2.463 60.760 63.200 0.038 0.000 1.389 14 S HN 1.929 nan 8.310 nan 0.000 0.672 15 G N 0.715 109.534 108.800 0.032 0.000 2.228 15 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.270 15 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.270 15 G C 1.312 176.215 174.900 0.004 0.000 0.976 15 G CA 1.223 46.331 45.100 0.013 0.000 0.636 15 G HN 2.210 nan 8.290 nan 0.000 0.542 16 A N -0.708 122.120 122.820 0.012 0.000 2.816 16 A HA 0.023 4.343 4.320 -0.000 0.000 0.346 16 A C 2.020 179.598 177.584 -0.011 0.000 0.763 16 A CA 3.688 55.727 52.037 0.004 0.000 1.372 16 A CB -0.529 18.479 19.000 0.014 0.000 0.674 16 A HN 1.752 nan 8.150 nan 0.000 0.477 17 R N -3.483 117.004 120.500 -0.022 0.000 1.859 17 R HA -0.111 4.229 4.340 -0.000 0.000 0.045 17 R C -0.126 176.160 176.300 -0.024 0.000 0.944 17 R CA 1.756 57.838 56.100 -0.031 0.000 1.859 17 R CB -1.319 28.963 30.300 -0.030 0.000 0.350 17 R HN 0.812 nan 8.270 nan 0.000 0.716 18 R N 0.720 121.209 120.500 -0.017 0.000 2.803 18 R HA 0.787 5.127 4.340 -0.000 0.000 0.276 18 R C -0.845 175.450 176.300 -0.009 0.000 0.978 18 R CA -0.789 55.303 56.100 -0.013 0.000 0.939 18 R CB 1.932 32.226 30.300 -0.011 0.000 1.179 18 R HN 0.302 nan 8.270 nan 0.000 0.472 19 V N 2.925 122.835 119.914 -0.007 0.000 2.903 19 V HA 0.412 4.532 4.120 -0.000 0.000 0.289 19 V C -1.280 174.813 176.094 -0.002 0.000 1.355 19 V CA -0.686 61.611 62.300 -0.004 0.000 0.953 19 V CB 2.198 34.018 31.823 -0.006 0.000 1.102 19 V HN 0.825 nan 8.190 nan 0.000 0.435 20 M N 7.382 126.982 119.600 0.000 0.000 2.436 20 M HA 0.669 5.149 4.480 -0.000 0.000 0.331 20 M C -0.461 175.842 176.300 0.005 0.000 1.135 20 M CA -0.278 55.025 55.300 0.004 0.000 0.987 20 M CB 1.534 34.137 32.600 0.004 0.000 1.687 20 M HN 0.833 nan 8.290 nan 0.000 0.445 21 C N 6.870 126.175 119.300 0.009 0.000 2.566 21 C HA 0.397 4.857 4.460 -0.000 0.000 0.393 21 C C 1.287 176.282 174.990 0.009 0.000 1.309 21 C CA -0.524 58.500 59.018 0.010 0.000 1.801 21 C CB -1.475 26.275 27.740 0.017 0.000 2.493 21 C HN 1.016 nan 8.230 nan 0.000 0.575 22 I N 1.675 122.249 120.570 0.006 0.000 3.968 22 I HA 0.437 4.607 4.170 -0.000 0.000 0.328 22 I C 0.354 176.472 176.117 0.002 0.000 1.290 22 I CA 0.071 61.373 61.300 0.004 0.000 1.163 22 I CB -0.416 37.585 38.000 0.002 0.000 1.024 22 I HN 0.608 nan 8.210 nan 0.000 0.413 23 K N 0.911 121.313 120.400 0.003 0.000 2.580 23 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 23 K C -1.594 175.009 176.600 0.005 0.000 0.936 23 K CA -0.499 55.788 56.287 -0.000 0.000 0.852 23 K CB 2.438 34.936 32.500 -0.004 0.000 1.329 23 K HN -0.100 nan 8.250 nan 0.000 0.430 24 V N 6.175 126.090 119.914 0.002 0.000 2.408 24 V HA 0.272 4.392 4.120 -0.000 0.000 0.267 24 V C 0.150 176.249 176.094 0.008 0.000 1.047 24 V CA -0.458 61.849 62.300 0.011 0.000 0.937 24 V CB 0.225 32.052 31.823 0.007 0.000 0.999 24 V HN 0.573 nan 8.190 nan 0.000 0.472 25 L N 4.043 125.277 121.223 0.018 0.000 2.454 25 L HA 0.835 5.175 4.340 -0.000 0.000 0.256 25 L C 1.398 178.281 176.870 0.022 0.000 1.136 25 L CA 0.348 55.198 54.840 0.016 0.000 0.804 25 L CB 0.324 42.397 42.059 0.022 0.000 1.181 25 L HN 0.760 nan 8.230 nan 0.000 0.469 26 G N -0.756 108.055 108.800 0.018 0.000 2.229 26 G HA2 0.202 4.162 3.960 -0.000 0.000 0.189 26 G HA3 0.202 4.162 3.960 -0.000 0.000 0.189 26 G C 0.183 175.092 174.900 0.015 0.000 1.000 26 G CA -0.314 44.799 45.100 0.022 0.000 0.663 26 G HN 1.352 nan 8.290 nan 0.000 0.493 27 G N -0.781 108.022 108.800 0.006 0.000 2.376 27 G HA2 0.592 4.552 3.960 -0.000 0.000 0.302 27 G HA3 0.592 4.552 3.960 -0.000 0.000 0.302 27 G C -0.155 174.737 174.900 -0.014 0.000 1.586 27 G CA 0.510 45.611 45.100 0.001 0.000 0.907 27 G HN 1.780 nan 8.290 nan 0.000 0.655 28 S N 1.085 116.766 115.700 -0.032 0.000 2.552 28 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 28 S C 1.055 175.641 174.600 -0.023 0.000 1.304 28 S CA 0.969 59.110 58.200 -0.098 0.000 1.063 28 S CB 0.456 63.575 63.200 -0.136 0.000 0.848 28 S HN 1.469 nan 8.310 nan 0.000 0.499 29 H N -0.673 118.377 119.070 -0.033 0.000 4.188 29 H HA -0.161 4.394 4.556 -0.000 0.000 0.157 29 H C 0.734 176.019 175.328 -0.073 0.000 0.845 29 H CA 1.501 57.520 56.048 -0.049 0.000 1.246 29 H CB -0.913 28.826 29.762 -0.038 0.000 0.933 29 H HN 0.829 nan 8.280 nan 0.000 0.413 30 R N 2.136 122.662 120.500 0.044 0.000 2.501 30 R HA -0.057 4.283 4.340 -0.000 0.000 0.319 30 R C 1.179 177.427 176.300 -0.086 0.000 0.913 30 R CA 0.513 56.609 56.100 -0.008 0.000 1.104 30 R CB 0.198 30.502 30.300 0.007 0.000 0.901 30 R HN 0.425 nan 8.270 nan 0.000 0.407 31 R N 3.367 123.733 120.500 -0.223 0.000 2.066 31 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 31 R C 0.130 176.127 176.300 -0.506 0.000 1.122 31 R CA 1.204 56.989 56.100 -0.526 0.000 0.974 31 R CB 0.061 29.689 30.300 -1.119 0.000 0.871 31 R HN 0.495 nan 8.270 nan 0.000 0.435 32 Y N -0.842 119.476 120.300 0.030 0.000 2.598 32 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 32 Y C -0.315 175.602 175.900 0.028 0.000 1.038 32 Y CA -1.529 56.587 58.100 0.027 0.000 1.100 32 Y CB 1.600 40.074 38.460 0.025 0.000 1.281 32 Y HN -0.046 nan 8.280 nan 0.000 0.488 33 A N -0.091 122.850 122.820 0.203 0.000 2.449 33 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 33 A C -0.231 177.413 177.584 0.100 0.000 1.048 33 A CA 0.119 52.230 52.037 0.124 0.000 0.708 33 A CB 1.279 20.329 19.000 0.082 0.000 1.274 33 A HN 1.017 nan 8.150 nan 0.000 0.410 34 G N -0.279 108.569 108.800 0.081 0.000 3.495 34 G HA2 0.500 4.460 3.960 -0.000 0.000 0.178 34 G HA3 0.500 4.460 3.960 -0.000 0.000 0.178 34 G C 0.833 175.768 174.900 0.058 0.000 1.262 34 G CA 0.705 45.842 45.100 0.063 0.000 1.096 34 G HN 1.381 nan 8.290 nan 0.000 0.727 35 V N 1.059 121.013 119.914 0.066 0.000 2.445 35 V HA -0.267 3.853 4.120 -0.000 0.000 0.191 35 V C 1.761 177.893 176.094 0.062 0.000 0.905 35 V CA 2.710 65.053 62.300 0.073 0.000 1.297 35 V CB -1.373 30.494 31.823 0.072 0.000 0.958 35 V HN 1.764 nan 8.190 nan 0.000 0.491 36 G N 0.635 109.479 108.800 0.073 0.000 4.729 36 G HA2 0.464 4.424 3.960 -0.000 0.000 0.258 36 G HA3 0.464 4.424 3.960 -0.000 0.000 0.258 36 G C -0.780 174.188 174.900 0.114 0.000 1.188 36 G CA -0.258 44.883 45.100 0.068 0.000 0.866 36 G HN 0.450 nan 8.290 nan 0.000 0.562 37 D N 0.706 121.153 120.400 0.078 0.000 2.340 37 D HA 0.324 4.964 4.640 -0.000 0.000 0.251 37 D C 0.339 176.687 176.300 0.080 0.000 1.080 37 D CA -0.166 53.891 54.000 0.094 0.000 0.971 37 D CB 2.030 42.877 40.800 0.078 0.000 1.137 37 D HN 0.021 nan 8.370 nan 0.000 0.475 38 I N 1.907 122.535 120.570 0.096 0.000 2.315 38 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 38 I C 0.460 176.607 176.117 0.049 0.000 1.006 38 I CA -0.345 61.004 61.300 0.082 0.000 1.265 38 I CB 0.567 38.633 38.000 0.109 0.000 1.387 38 I HN 0.218 nan 8.210 nan 0.000 0.475 39 I N 5.323 125.911 120.570 0.030 0.000 2.646 39 I HA 0.431 4.601 4.170 -0.000 0.000 0.299 39 I C -0.562 175.564 176.117 0.015 0.000 1.036 39 I CA -0.981 60.331 61.300 0.021 0.000 1.074 39 I CB 2.390 40.398 38.000 0.014 0.000 1.258 39 I HN 0.480 nan 8.210 nan 0.000 0.430 40 K N 5.744 126.152 120.400 0.013 0.000 2.159 40 K HA 0.604 4.924 4.320 -0.000 0.000 0.266 40 K C -1.405 175.198 176.600 0.006 0.000 0.975 40 K CA -0.258 56.035 56.287 0.009 0.000 0.865 40 K CB 1.314 33.818 32.500 0.008 0.000 1.087 40 K HN 0.536 nan 8.250 nan 0.000 0.446 41 I N 1.380 121.953 120.570 0.004 0.000 3.042 41 I HA 0.466 4.636 4.170 -0.000 0.000 0.310 41 I C -1.154 174.964 176.117 0.002 0.000 1.117 41 I CA -0.160 61.141 61.300 0.002 0.000 1.003 41 I CB 2.587 40.586 38.000 -0.001 0.000 1.228 41 I HN 0.651 nan 8.210 nan 0.000 0.443 42 T N 5.650 120.205 114.554 0.001 0.000 2.881 42 T HA 0.563 4.913 4.350 -0.000 0.000 0.290 42 T C -0.814 173.886 174.700 -0.000 0.000 1.000 42 T CA -0.614 61.487 62.100 0.001 0.000 0.978 42 T CB 0.433 69.302 68.868 0.001 0.000 0.997 42 T HN 0.260 nan 8.240 nan 0.000 0.443 43 I N 5.306 125.876 120.570 -0.000 0.000 2.618 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 43 I C 1.279 177.395 176.117 -0.002 0.000 1.146 43 I CA 0.015 61.314 61.300 -0.002 0.000 1.425 43 I CB 0.685 38.684 38.000 -0.001 0.000 1.383 43 I HN 0.669 nan 8.210 nan 0.000 0.562 44 K N 3.816 124.214 120.400 -0.003 0.000 2.399 44 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 44 K C 1.108 177.704 176.600 -0.005 0.000 1.117 44 K CA 0.312 56.597 56.287 -0.004 0.000 0.965 44 K CB 0.923 33.421 32.500 -0.003 0.000 0.983 44 K HN 0.495 nan 8.250 nan 0.000 0.531 45 E N 0.482 120.678 120.200 -0.007 0.000 2.225 45 E HA 0.277 4.627 4.350 -0.000 0.000 0.202 45 E C -0.381 176.213 176.600 -0.010 0.000 0.987 45 E CA 0.542 56.936 56.400 -0.010 0.000 1.010 45 E CB 0.188 29.880 29.700 -0.014 0.000 1.464 45 E HN 0.054 nan 8.360 nan 0.000 0.508 46 A N 1.049 123.862 122.820 -0.011 0.000 2.429 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.684 46 A C -0.090 177.488 177.584 -0.011 0.000 0.143 46 A CA 0.153 52.184 52.037 -0.009 0.000 0.046 46 A CB -1.381 17.616 19.000 -0.005 0.000 3.961 46 A HN 0.206 nan 8.150 nan 0.000 0.546 47 I N 4.036 124.599 120.570 -0.012 0.000 3.079 47 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 47 I C -0.386 175.727 176.117 -0.007 0.000 1.094 47 I CA -1.114 60.179 61.300 -0.012 0.000 1.295 47 I CB 0.060 38.051 38.000 -0.015 0.000 1.443 47 I HN 0.617 nan 8.210 nan 0.000 0.607 48 P HA -0.081 nan 4.420 nan 0.000 0.205 48 P C 1.538 178.837 177.300 -0.001 0.000 1.203 48 P CA 0.831 63.929 63.100 -0.004 0.000 0.926 48 P CB -0.021 31.676 31.700 -0.005 0.000 0.767 49 R N 0.303 120.803 120.500 -0.000 0.000 2.234 49 R HA -0.041 4.299 4.340 -0.000 0.000 0.209 49 R C 0.955 177.258 176.300 0.005 0.000 1.077 49 R CA 2.071 58.173 56.100 0.003 0.000 0.866 49 R CB -1.528 28.775 30.300 0.004 0.000 0.764 49 R HN 0.355 nan 8.270 nan 0.000 0.459 50 G N 0.811 109.616 108.800 0.008 0.000 3.016 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.518 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.518 50 G C 0.341 175.248 174.900 0.011 0.000 1.586 50 G CA 0.369 45.476 45.100 0.011 0.000 1.051 50 G HN 0.456 nan 8.290 nan 0.000 0.572 51 K N -0.475 119.934 120.400 0.014 0.000 2.167 51 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 51 K C 1.494 178.100 176.600 0.009 0.000 1.052 51 K CA 1.789 58.083 56.287 0.012 0.000 0.956 51 K CB -0.379 32.130 32.500 0.015 0.000 0.735 51 K HN 1.426 nan 8.250 nan 0.000 0.451 52 V N -0.924 118.995 119.914 0.009 0.000 3.126 52 V HA 0.594 4.714 4.120 -0.000 0.000 0.314 52 V C -0.991 175.105 176.094 0.004 0.000 1.138 52 V CA -1.019 61.285 62.300 0.006 0.000 1.034 52 V CB 2.183 34.010 31.823 0.006 0.000 1.075 52 V HN 0.212 nan 8.190 nan 0.000 0.442 53 K N 1.057 121.458 120.400 0.002 0.000 2.346 53 K HA 0.622 4.942 4.320 -0.000 0.000 0.238 53 K C -0.547 176.053 176.600 -0.000 0.000 1.039 53 K CA -1.121 55.166 56.287 0.001 0.000 0.861 53 K CB 1.790 34.291 32.500 0.001 0.000 1.278 53 K HN 0.620 nan 8.250 nan 0.000 0.460 54 K N -0.346 120.053 120.400 -0.001 0.000 2.218 54 K HA -0.033 4.287 4.320 -0.000 0.000 0.250 54 K C 0.997 177.597 176.600 -0.001 0.000 1.024 54 K CA 1.481 57.767 56.287 -0.002 0.000 0.842 54 K CB -0.267 32.231 32.500 -0.002 0.000 1.041 54 K HN 0.979 nan 8.250 nan 0.000 0.522 55 G N 0.693 109.492 108.800 -0.001 0.000 2.284 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 55 G C -0.128 174.772 174.900 0.001 0.000 0.980 55 G CA 0.732 45.832 45.100 -0.000 0.000 0.631 55 G HN 0.641 nan 8.290 nan 0.000 0.548 56 D N 0.180 120.581 120.400 0.001 0.000 2.424 56 D HA 0.442 5.082 4.640 -0.000 0.000 0.244 56 D C 0.281 176.583 176.300 0.002 0.000 1.134 56 D CA 0.177 54.178 54.000 0.002 0.000 0.881 56 D CB 1.702 42.503 40.800 0.002 0.000 1.191 56 D HN 0.107 nan 8.370 nan 0.000 0.445 57 V N 4.549 124.465 119.914 0.002 0.000 2.409 57 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 57 V C 0.462 176.559 176.094 0.004 0.000 1.020 57 V CA -0.361 61.940 62.300 0.003 0.000 0.848 57 V CB 0.939 32.763 31.823 0.002 0.000 0.990 57 V HN 0.429 nan 8.190 nan 0.000 0.430 58 L N 2.878 124.104 121.223 0.005 0.000 2.693 58 L HA 0.722 5.062 4.340 -0.000 0.000 0.252 58 L C -0.742 176.133 176.870 0.008 0.000 1.063 58 L CA -1.310 53.534 54.840 0.007 0.000 1.056 58 L CB 1.430 43.494 42.059 0.007 0.000 1.592 58 L HN 0.252 nan 8.230 nan 0.000 0.368 59 K N 0.067 120.473 120.400 0.011 0.000 2.288 59 K HA 0.939 5.259 4.320 -0.000 0.000 0.234 59 K C -0.937 175.665 176.600 0.003 0.000 1.037 59 K CA -0.528 55.767 56.287 0.013 0.000 0.914 59 K CB 1.878 34.394 32.500 0.027 0.000 1.197 59 K HN 0.815 nan 8.250 nan 0.000 0.471 60 A N 0.070 122.887 122.820 -0.004 0.000 2.581 60 A HA 0.386 4.706 4.320 -0.000 0.000 0.294 60 A C -1.469 176.076 177.584 -0.065 0.000 1.035 60 A CA -0.807 51.208 52.037 -0.038 0.000 0.684 60 A CB 0.751 19.728 19.000 -0.038 0.000 1.282 60 A HN 0.264 nan 8.150 nan 0.000 0.417 61 V N 1.027 120.845 119.914 -0.160 0.000 2.567 61 V HA 0.504 4.624 4.120 -0.000 0.000 0.289 61 V C 0.395 176.385 176.094 -0.173 0.000 1.049 61 V CA -0.639 61.516 62.300 -0.241 0.000 0.969 61 V CB 1.436 32.878 31.823 -0.634 0.000 0.995 61 V HN 0.765 nan 8.190 nan 0.000 0.471 62 V N 4.588 124.434 119.914 -0.113 0.000 2.498 62 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 62 V C 0.701 176.725 176.094 -0.117 0.000 1.048 62 V CA -0.071 62.178 62.300 -0.085 0.000 0.967 62 V CB 1.161 32.967 31.823 -0.029 0.000 0.988 62 V HN 0.692 nan 8.190 nan 0.000 0.473 63 V N 3.833 123.663 119.914 -0.141 0.000 2.911 63 V HA 0.255 4.374 4.120 -0.000 0.000 0.237 63 V C 0.802 176.745 176.094 -0.252 0.000 1.156 63 V CA 0.679 62.870 62.300 -0.181 0.000 1.180 63 V CB 0.216 31.919 31.823 -0.201 0.000 0.932 63 V HN 0.845 nan 8.190 nan 0.000 0.483 64 R N 0.187 120.495 120.500 -0.320 0.000 2.807 64 R HA 0.702 5.042 4.340 -0.000 0.000 0.276 64 R C -0.782 175.466 176.300 -0.087 0.000 0.979 64 R CA -0.105 55.697 56.100 -0.496 0.000 0.928 64 R CB 2.112 31.785 30.300 -1.045 0.000 1.191 64 R HN 0.388 nan 8.270 nan 0.000 0.471 65 T N -2.001 112.666 114.554 0.188 0.000 2.885 65 T HA 0.201 4.551 4.350 -0.000 0.000 0.322 65 T C 0.104 174.936 174.700 0.220 0.000 1.387 65 T CA -1.004 61.192 62.100 0.159 0.000 1.041 65 T CB 1.956 70.891 68.868 0.112 0.000 1.287 65 T HN 0.511 nan 8.240 nan 0.000 0.491 66 K N 0.998 121.471 120.400 0.122 0.000 2.296 66 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 66 K C 1.871 178.495 176.600 0.041 0.000 1.048 66 K CA 1.011 57.349 56.287 0.085 0.000 0.966 66 K CB -0.239 32.292 32.500 0.053 0.000 0.754 66 K HN 0.444 nan 8.250 nan 0.000 0.466 67 K N -0.119 120.301 120.400 0.034 0.000 2.002 67 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 67 K C 1.233 177.835 176.600 0.004 0.000 1.048 67 K CA 1.466 57.754 56.287 0.002 0.000 0.930 67 K CB -0.587 31.903 32.500 -0.017 0.000 0.714 67 K HN 0.403 nan 8.250 nan 0.000 0.438 68 G N -0.961 107.866 108.800 0.044 0.000 2.659 68 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 68 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 68 G C -0.885 174.042 174.900 0.046 0.000 1.191 68 G CA -0.269 44.848 45.100 0.029 0.000 1.141 68 G HN 0.221 nan 8.290 nan 0.000 0.581 69 V N 0.391 120.310 119.914 0.007 0.000 3.062 69 V HA 0.649 4.768 4.120 -0.000 0.000 0.261 69 V C 0.148 176.240 176.094 -0.003 0.000 1.772 69 V CA 0.123 62.436 62.300 0.021 0.000 0.967 69 V CB 1.912 33.766 31.823 0.051 0.000 1.331 69 V HN 1.079 nan 8.190 nan 0.000 0.459 70 R N 1.085 121.589 120.500 0.005 0.000 3.372 70 R HA 0.413 4.753 4.340 -0.000 0.000 0.150 70 R C 1.029 177.331 176.300 0.004 0.000 0.739 70 R CA 0.054 56.153 56.100 -0.003 0.000 1.041 70 R CB 0.082 30.380 30.300 -0.004 0.000 1.530 70 R HN 0.709 nan 8.270 nan 0.000 0.534 71 R N -0.423 120.085 120.500 0.012 0.000 3.229 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.177 71 R C -1.789 174.517 176.300 0.009 0.000 0.809 71 R CA 2.107 58.216 56.100 0.015 0.000 1.390 71 R CB -2.792 27.519 30.300 0.018 0.000 0.731 71 R HN 0.390 nan 8.270 nan 0.000 0.645 72 P HA 0.330 nan 4.420 nan 0.000 0.350 72 P C -0.099 177.202 177.300 0.001 0.000 1.140 72 P CA 0.384 63.487 63.100 0.004 0.000 0.792 72 P CB 0.834 32.537 31.700 0.005 0.000 1.412 73 D N -1.004 119.396 120.400 0.000 0.000 4.114 73 D HA -0.350 4.290 4.640 -0.000 0.000 0.235 73 D C 0.940 177.237 176.300 -0.005 0.000 1.468 73 D CA 3.408 57.407 54.000 -0.002 0.000 2.271 73 D CB -1.593 39.205 40.800 -0.002 0.000 1.263 73 D HN 0.826 nan 8.370 nan 0.000 0.454 74 G N -0.581 108.215 108.800 -0.007 0.000 3.345 74 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.199 74 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.199 74 G C 0.252 175.143 174.900 -0.015 0.000 1.057 74 G CA 0.801 45.895 45.100 -0.010 0.000 0.865 74 G HN 0.729 nan 8.290 nan 0.000 0.449 75 S N -0.290 115.401 115.700 -0.016 0.000 2.540 75 S HA 0.396 4.866 4.470 -0.000 0.000 0.272 75 S C 0.072 174.653 174.600 -0.031 0.000 1.357 75 S CA 0.764 58.949 58.200 -0.024 0.000 1.011 75 S CB 1.508 64.694 63.200 -0.023 0.000 0.852 75 S HN 1.048 nan 8.310 nan 0.000 0.535 76 V N 2.374 122.260 119.914 -0.046 0.000 2.668 76 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 76 V C -0.955 175.077 176.094 -0.103 0.000 1.071 76 V CA -0.617 61.646 62.300 -0.062 0.000 0.894 76 V CB 1.722 33.511 31.823 -0.057 0.000 1.008 76 V HN 0.644 nan 8.190 nan 0.000 0.425 77 I N 5.306 125.793 120.570 -0.138 0.000 2.331 77 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 77 I C 0.446 176.340 176.117 -0.372 0.000 0.998 77 I CA 0.045 61.179 61.300 -0.275 0.000 1.267 77 I CB 1.132 38.948 38.000 -0.307 0.000 1.386 77 I HN 0.507 nan 8.210 nan 0.000 0.476 78 R N 5.335 125.579 120.500 -0.427 0.000 2.778 78 R HA 0.735 5.074 4.340 -0.000 0.000 0.277 78 R C -1.236 174.718 176.300 -0.577 0.000 0.977 78 R CA -0.765 55.110 56.100 -0.375 0.000 0.950 78 R CB 1.740 31.946 30.300 -0.156 0.000 1.165 78 R HN 0.273 nan 8.270 nan 0.000 0.474 79 F N -0.454 119.495 119.950 -0.002 0.000 2.594 79 F HA 0.244 4.771 4.527 -0.000 0.000 0.335 79 F C 1.052 176.851 175.800 -0.001 0.000 1.058 79 F CA -0.746 57.254 58.000 -0.000 0.000 0.981 79 F CB 1.248 40.249 39.000 0.001 0.000 1.289 79 F HN 0.449 nan 8.300 nan 0.000 0.490 80 D N -0.005 120.513 120.400 0.197 0.000 2.347 80 D HA 0.240 4.880 4.640 -0.000 0.000 0.213 80 D C 0.529 176.881 176.300 0.087 0.000 0.985 80 D CA 0.685 54.745 54.000 0.101 0.000 0.879 80 D CB 0.319 41.163 40.800 0.073 0.000 0.919 80 D HN 0.624 nan 8.370 nan 0.000 0.526 81 G N -0.855 108.010 108.800 0.109 0.000 2.600 81 G HA2 0.320 4.280 3.960 -0.000 0.000 0.293 81 G HA3 0.320 4.280 3.960 -0.000 0.000 0.293 81 G C -1.320 173.611 174.900 0.052 0.000 1.408 81 G CA -0.836 44.302 45.100 0.063 0.000 0.782 81 G HN -0.144 nan 8.290 nan 0.000 0.482 82 N N 0.136 118.850 118.700 0.023 0.000 2.430 82 N HA 0.702 5.441 4.740 -0.000 0.000 0.292 82 N C -0.480 175.014 175.510 -0.027 0.000 1.051 82 N CA -0.074 52.978 53.050 0.002 0.000 0.917 82 N CB 2.042 40.537 38.487 0.014 0.000 1.164 82 N HN 0.945 nan 8.380 nan 0.000 0.484 83 A N 0.514 123.299 122.820 -0.058 0.000 2.517 83 A HA 0.610 4.930 4.320 -0.000 0.000 0.297 83 A C -0.454 177.081 177.584 -0.082 0.000 1.050 83 A CA -0.797 51.200 52.037 -0.066 0.000 0.694 83 A CB 0.379 19.330 19.000 -0.081 0.000 1.277 83 A HN 0.821 nan 8.150 nan 0.000 0.400 84 C N 0.183 119.444 119.300 -0.065 0.000 2.595 84 C HA 0.929 5.389 4.460 -0.000 0.000 0.338 84 C C -0.293 174.650 174.990 -0.079 0.000 1.219 84 C CA -0.880 58.089 59.018 -0.082 0.000 1.811 84 C CB 0.813 28.517 27.740 -0.060 0.000 2.313 84 C HN 0.770 nan 8.230 nan 0.000 0.499 85 V N 2.922 122.768 119.914 -0.114 0.000 2.334 85 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 85 V C 0.300 176.344 176.094 -0.083 0.000 1.016 85 V CA -0.255 61.987 62.300 -0.095 0.000 0.832 85 V CB 0.877 32.614 31.823 -0.143 0.000 0.999 85 V HN 0.821 nan 8.190 nan 0.000 0.439 86 L N 5.482 126.681 121.223 -0.040 0.000 2.516 86 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 86 L C -0.306 176.550 176.870 -0.023 0.000 1.246 86 L CA 0.404 55.229 54.840 -0.026 0.000 0.844 86 L CB 0.028 42.083 42.059 -0.007 0.000 1.106 86 L HN 0.432 nan 8.230 nan 0.000 0.509 87 L N 1.993 123.211 121.223 -0.008 0.000 2.408 87 L HA 0.326 4.665 4.340 -0.000 0.000 0.268 87 L C -0.080 176.802 176.870 0.021 0.000 0.986 87 L CA -0.674 54.174 54.840 0.013 0.000 0.820 87 L CB 2.125 44.203 42.059 0.032 0.000 1.303 87 L HN 0.567 nan 8.230 nan 0.000 0.411 88 N N 1.473 120.188 118.700 0.025 0.000 2.293 88 N HA -0.120 4.620 4.740 -0.000 0.000 0.253 88 N C 0.890 176.414 175.510 0.024 0.000 1.248 88 N CA 0.487 53.550 53.050 0.022 0.000 0.845 88 N CB 0.564 39.064 38.487 0.022 0.000 1.073 88 N HN 0.652 nan 8.380 nan 0.000 0.464 89 N N 2.288 120.999 118.700 0.018 0.000 2.104 89 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 89 N C 0.744 176.266 175.510 0.019 0.000 1.024 89 N CA 0.893 53.954 53.050 0.017 0.000 0.853 89 N CB 0.089 38.584 38.487 0.012 0.000 1.008 89 N HN 0.582 nan 8.380 nan 0.000 0.424 90 N N -0.546 118.165 118.700 0.017 0.000 2.368 90 N HA 0.032 4.772 4.740 -0.000 0.000 0.176 90 N C 0.042 175.563 175.510 0.018 0.000 1.021 90 N CA 0.622 53.681 53.050 0.015 0.000 0.888 90 N CB 0.404 38.897 38.487 0.011 0.000 0.995 90 N HN 0.067 nan 8.380 nan 0.000 0.437 91 S N 1.325 117.039 115.700 0.022 0.000 2.562 91 S HA 0.165 4.635 4.470 -0.000 0.000 0.246 91 S C 0.353 174.977 174.600 0.041 0.000 1.056 91 S CA -0.467 57.747 58.200 0.024 0.000 1.042 91 S CB 0.891 64.103 63.200 0.020 0.000 0.822 91 S HN 0.114 nan 8.310 nan 0.000 0.465 92 E N 1.473 121.705 120.200 0.053 0.000 3.584 92 E HA -0.324 4.026 4.350 -0.000 0.000 0.469 92 E C 0.256 176.916 176.600 0.099 0.000 1.660 92 E CA 1.542 57.997 56.400 0.093 0.000 1.351 92 E CB -1.065 28.713 29.700 0.129 0.000 1.284 92 E HN 0.546 nan 8.360 nan 0.000 0.397 93 Q N 1.109 120.996 119.800 0.145 0.000 3.006 93 Q HA -0.127 4.213 4.340 -0.000 0.000 0.074 93 Q C -2.491 173.554 176.000 0.075 0.000 1.588 93 Q CA 1.037 56.908 55.803 0.114 0.000 0.373 93 Q CB -0.258 28.518 28.738 0.064 0.000 0.606 93 Q HN 0.228 nan 8.270 nan 0.000 0.321 94 P HA -0.061 nan 4.420 nan 0.000 0.267 94 P C 0.517 177.825 177.300 0.013 0.000 1.205 94 P CA -0.031 63.080 63.100 0.019 0.000 0.765 94 P CB 0.630 32.327 31.700 -0.005 0.000 0.828 95 I N 3.765 124.340 120.570 0.008 0.000 2.353 95 I HA 0.036 4.206 4.170 -0.000 0.000 0.248 95 I C 1.251 177.371 176.117 0.005 0.000 1.119 95 I CA 0.822 62.127 61.300 0.009 0.000 1.417 95 I CB -1.115 36.892 38.000 0.010 0.000 1.078 95 I HN 0.403 nan 8.210 nan 0.000 0.421 96 G N -0.387 108.413 108.800 0.000 0.000 2.825 96 G HA2 0.167 4.127 3.960 -0.000 0.000 0.241 96 G HA3 0.167 4.127 3.960 -0.000 0.000 0.241 96 G C 0.747 175.636 174.900 -0.018 0.000 1.239 96 G CA 0.554 45.653 45.100 -0.003 0.000 0.859 96 G HN 0.509 nan 8.290 nan 0.000 0.598 97 T N -3.245 111.292 114.554 -0.029 0.000 2.986 97 T HA 0.346 4.696 4.350 -0.000 0.000 0.264 97 T C 0.691 175.338 174.700 -0.089 0.000 0.964 97 T CA -0.231 61.844 62.100 -0.042 0.000 0.895 97 T CB 0.468 69.325 68.868 -0.019 0.000 1.163 97 T HN 0.402 nan 8.240 nan 0.000 0.517 98 R N 0.182 120.591 120.500 -0.152 0.000 2.698 98 R HA 0.723 5.063 4.340 -0.000 0.000 0.275 98 R C -1.634 174.315 176.300 -0.585 0.000 1.001 98 R CA -0.797 55.113 56.100 -0.316 0.000 0.896 98 R CB 1.616 31.734 30.300 -0.304 0.000 1.218 98 R HN 0.165 nan 8.270 nan 0.000 0.462 99 I N 1.285 121.446 120.570 -0.682 0.000 2.910 99 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 99 I C -0.775 174.784 176.117 -0.930 0.000 1.043 99 I CA -0.944 59.945 61.300 -0.685 0.000 1.053 99 I CB 1.289 39.111 38.000 -0.297 0.000 1.242 99 I HN 0.436 nan 8.210 nan 0.000 0.452 100 F N 1.534 121.456 119.950 -0.046 0.000 2.599 100 F HA 0.736 5.263 4.527 0.000 0.000 0.311 100 F C 0.623 176.389 175.800 -0.057 0.000 1.076 100 F CA -0.561 57.415 58.000 -0.041 0.000 0.937 100 F CB 1.720 40.698 39.000 -0.037 0.000 1.282 100 F HN 0.720 nan 8.300 nan 0.000 0.460 101 G N 1.835 110.721 108.800 0.144 0.000 2.829 101 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.628 101 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.628 101 G C -3.242 171.661 174.900 0.005 0.000 1.412 101 G CA -1.226 43.904 45.100 0.051 0.000 0.864 101 G HN 0.508 nan 8.290 nan 0.000 0.544 102 P HA 0.604 nan 4.420 nan 0.000 0.278 102 P C 0.333 177.581 177.300 -0.087 0.000 1.258 102 P CA 0.308 63.415 63.100 0.011 0.000 0.811 102 P CB 1.714 33.494 31.700 0.133 0.000 1.063 103 V N -1.964 117.927 119.914 -0.038 0.000 3.119 103 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 103 V C -0.508 175.617 176.094 0.052 0.000 1.304 103 V CA -0.720 61.536 62.300 -0.073 0.000 1.057 103 V CB 1.199 32.974 31.823 -0.080 0.000 1.150 103 V HN 0.712 nan 8.190 nan 0.000 0.474 104 T N -0.782 113.807 114.554 0.058 0.000 2.887 104 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 104 T C 0.874 175.622 174.700 0.080 0.000 1.021 104 T CA -0.276 61.894 62.100 0.117 0.000 1.000 104 T CB 1.848 70.815 68.868 0.165 0.000 1.034 104 T HN 1.106 nan 8.240 nan 0.000 0.467 105 R N 1.208 121.753 120.500 0.075 0.000 2.159 105 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 105 R C 0.733 177.072 176.300 0.065 0.000 1.131 105 R CA 1.513 57.649 56.100 0.060 0.000 0.982 105 R CB -0.908 29.421 30.300 0.048 0.000 0.868 105 R HN 0.664 nan 8.270 nan 0.000 0.453 106 E N 1.007 121.251 120.200 0.073 0.000 2.331 106 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 106 E C 1.467 178.127 176.600 0.100 0.000 1.008 106 E CA 0.550 56.996 56.400 0.077 0.000 0.843 106 E CB -0.207 29.541 29.700 0.081 0.000 0.761 106 E HN 0.156 nan 8.360 nan 0.000 0.507 107 L N -0.052 121.235 121.223 0.106 0.000 2.492 107 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 107 L C 1.077 178.055 176.870 0.180 0.000 1.132 107 L CA 0.542 55.480 54.840 0.164 0.000 0.850 107 L CB -0.185 41.935 42.059 0.102 0.000 0.966 107 L HN -0.151 nan 8.230 nan 0.000 0.454 108 R N -0.010 120.552 120.500 0.103 0.000 4.792 108 R HA -0.005 4.335 4.340 -0.000 0.000 0.186 108 R C 0.082 176.404 176.300 0.037 0.000 2.341 108 R CA 0.141 56.281 56.100 0.066 0.000 1.881 108 R CB -1.113 29.213 30.300 0.043 0.000 1.203 108 R HN 0.221 nan 8.270 nan 0.000 0.732 109 S N 0.012 115.732 115.700 0.034 0.000 2.652 109 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 109 S C 0.775 175.300 174.600 -0.124 0.000 1.243 109 S CA -0.893 57.248 58.200 -0.098 0.000 0.999 109 S CB 1.316 64.341 63.200 -0.292 0.000 0.973 109 S HN 0.352 nan 8.310 nan 0.000 0.544 110 E N 1.592 121.702 120.200 -0.150 0.000 2.268 110 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 110 E C 1.523 178.036 176.600 -0.146 0.000 0.995 110 E CA 0.847 57.179 56.400 -0.113 0.000 0.836 110 E CB -0.016 29.627 29.700 -0.096 0.000 0.763 110 E HN 0.595 nan 8.360 nan 0.000 0.491 111 K N -0.592 119.622 120.400 -0.309 0.000 2.374 111 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 111 K C 0.750 177.245 176.600 -0.174 0.000 1.023 111 K CA 0.156 56.248 56.287 -0.326 0.000 1.103 111 K CB 0.055 32.269 32.500 -0.476 0.000 0.848 111 K HN 0.114 nan 8.250 nan 0.000 0.528 112 F N 0.504 120.449 119.950 -0.008 0.000 2.805 112 F HA 0.242 4.769 4.527 -0.000 0.000 0.317 112 F C 1.515 177.306 175.800 -0.015 0.000 1.146 112 F CA -0.997 56.995 58.000 -0.012 0.000 1.265 112 F CB 0.594 39.587 39.000 -0.010 0.000 0.992 112 F HN -0.155 nan 8.300 nan 0.000 0.511 113 M N 1.474 121.147 119.600 0.123 0.000 2.059 113 M HA -0.170 4.309 4.480 -0.000 0.000 0.259 113 M C 2.383 178.717 176.300 0.058 0.000 1.072 113 M CA 2.025 57.366 55.300 0.069 0.000 1.117 113 M CB -0.348 32.270 32.600 0.030 0.000 1.320 113 M HN 0.010 nan 8.290 nan 0.000 0.408 114 K N -0.237 120.195 120.400 0.053 0.000 2.207 114 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 114 K C 1.773 178.378 176.600 0.008 0.000 1.046 114 K CA 1.856 58.158 56.287 0.025 0.000 0.929 114 K CB -0.600 31.917 32.500 0.028 0.000 0.720 114 K HN 0.540 nan 8.250 nan 0.000 0.463 115 I N -0.119 120.469 120.570 0.030 0.000 2.406 115 I HA -0.164 4.006 4.170 -0.000 0.000 0.249 115 I C 1.529 177.631 176.117 -0.024 0.000 1.122 115 I CA 0.656 61.947 61.300 -0.017 0.000 1.431 115 I CB 0.005 37.988 38.000 -0.028 0.000 1.087 115 I HN 0.232 nan 8.210 nan 0.000 0.424 116 I N -2.433 118.144 120.570 0.011 0.000 2.584 116 I HA -0.033 4.137 4.170 -0.000 0.000 0.255 116 I C 2.289 178.403 176.117 -0.006 0.000 1.145 116 I CA 1.038 62.341 61.300 0.005 0.000 1.462 116 I CB -1.060 36.957 38.000 0.028 0.000 1.102 116 I HN -0.136 nan 8.210 nan 0.000 0.433 117 S N 1.236 116.933 115.700 -0.005 0.000 2.383 117 S HA 0.055 4.525 4.470 -0.000 0.000 0.227 117 S C 1.284 175.867 174.600 -0.028 0.000 1.026 117 S CA 0.925 59.118 58.200 -0.011 0.000 0.981 117 S CB -0.461 62.734 63.200 -0.008 0.000 0.818 117 S HN 0.255 nan 8.310 nan 0.000 0.472 118 L N 0.937 122.132 121.223 -0.046 0.000 2.638 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.158 118 L C 0.859 177.682 176.870 -0.079 0.000 1.081 118 L CA 0.726 55.519 54.840 -0.079 0.000 1.434 118 L CB -1.255 40.732 42.059 -0.119 0.000 2.076 118 L HN 0.341 nan 8.230 nan 0.000 0.470 119 A N -1.525 121.224 122.820 -0.119 0.000 2.428 119 A HA -0.098 4.222 4.320 -0.000 0.000 0.683 119 A C -1.805 175.748 177.584 -0.051 0.000 0.144 119 A CA -0.005 51.977 52.037 -0.092 0.000 0.064 119 A CB -2.013 16.947 19.000 -0.068 0.000 3.958 119 A HN 0.565 nan 8.150 nan 0.000 0.546 120 P HA -0.003 nan 4.420 nan 0.000 0.215 120 P C 0.675 177.980 177.300 0.008 0.000 1.157 120 P CA 1.775 64.873 63.100 -0.003 0.000 0.863 120 P CB 0.305 32.016 31.700 0.019 0.000 0.787 121 E N -1.833 118.377 120.200 0.016 0.000 2.410 121 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 121 E C -0.574 176.049 176.600 0.040 0.000 0.937 121 E CA -1.056 55.364 56.400 0.033 0.000 0.793 121 E CB 1.954 31.685 29.700 0.051 0.000 1.314 121 E HN -0.337 nan 8.360 nan 0.000 0.447 122 V N 0.000 119.943 119.914 0.048 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.333 62.300 0.055 0.000 1.235 122 V CB 0.000 31.877 31.823 0.090 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556