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 3hhq_1_V DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.510 32.500 0.016 0.000 1.064 8 V N 1.126 121.046 119.914 0.010 0.000 2.483 8 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 8 V C -0.325 175.762 176.094 -0.012 0.000 1.035 8 V CA -1.023 61.277 62.300 -0.000 0.000 0.896 8 V CB 1.674 33.499 31.823 0.003 0.000 0.986 8 V HN 0.475 nan 8.190 nan 0.000 0.447 9 L N 5.823 127.018 121.223 -0.047 0.000 2.264 9 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 9 L C 0.089 176.927 176.870 -0.055 0.000 1.039 9 L CA -0.033 54.757 54.840 -0.083 0.000 0.829 9 L CB 0.376 42.292 42.059 -0.238 0.000 1.211 9 L HN 0.564 nan 8.230 nan 0.000 0.427 10 K N 6.510 126.914 120.400 0.006 0.000 2.258 10 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 10 K C -0.858 175.775 176.600 0.055 0.000 1.051 10 K CA -0.622 55.676 56.287 0.019 0.000 0.923 10 K CB 1.540 34.055 32.500 0.025 0.000 1.046 10 K HN 0.414 nan 8.250 nan 0.000 0.474 11 I N 2.819 123.405 120.570 0.028 0.000 2.378 11 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 11 I C -0.092 176.050 176.117 0.041 0.000 0.992 11 I CA -0.435 60.899 61.300 0.056 0.000 1.154 11 I CB 1.509 39.513 38.000 0.006 0.000 1.315 11 I HN 0.670 nan 8.210 nan 0.000 0.448 12 Q N 6.644 126.476 119.800 0.053 0.000 2.322 12 Q HA 0.537 4.877 4.340 -0.000 0.000 0.265 12 Q C -1.664 174.349 176.000 0.021 0.000 0.985 12 Q CA -0.678 55.137 55.803 0.020 0.000 0.849 12 Q CB 1.824 30.560 28.738 -0.003 0.000 1.274 12 Q HN 0.583 nan 8.270 nan 0.000 0.449 13 L N 4.985 126.214 121.223 0.009 0.000 2.257 13 L HA 0.411 4.751 4.340 -0.000 0.000 0.290 13 L C 0.991 177.861 176.870 0.000 0.000 1.044 13 L CA -0.268 54.577 54.840 0.008 0.000 0.810 13 L CB 0.942 43.001 42.059 -0.001 0.000 1.193 13 L HN 0.665 nan 8.230 nan 0.000 0.425 14 R N 1.016 121.517 120.500 0.002 0.000 2.276 14 R HA 0.081 4.421 4.340 -0.000 0.000 0.196 14 R C 0.347 176.644 176.300 -0.005 0.000 0.961 14 R CA 0.266 56.363 56.100 -0.006 0.000 1.024 14 R CB 0.329 30.623 30.300 -0.009 0.000 0.940 14 R HN 0.773 nan 8.270 nan 0.000 0.480 15 S N -2.419 113.280 115.700 -0.002 0.000 2.672 15 S HA 0.486 4.955 4.470 -0.000 0.000 0.271 15 S C 0.147 174.743 174.600 -0.006 0.000 1.171 15 S CA -0.501 57.697 58.200 -0.004 0.000 0.817 15 S CB 1.408 64.608 63.200 -0.001 0.000 1.150 15 S HN -0.046 nan 8.310 nan 0.000 0.478 16 A N 0.665 123.480 122.820 -0.008 0.000 2.206 16 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 16 A C 1.720 179.295 177.584 -0.014 0.000 1.158 16 A CA 1.116 53.145 52.037 -0.013 0.000 0.761 16 A CB -1.083 17.909 19.000 -0.012 0.000 0.801 16 A HN 0.799 nan 8.150 nan 0.000 0.473 17 S N -0.043 115.653 115.700 -0.007 0.000 2.496 17 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 17 S C 1.112 175.711 174.600 -0.002 0.000 0.996 17 S CA 0.390 58.588 58.200 -0.003 0.000 0.927 17 S CB -0.194 63.010 63.200 0.007 0.000 0.774 17 S HN 0.726 nan 8.310 nan 0.000 0.524 18 A N 1.618 124.436 122.820 -0.004 0.000 2.322 18 A HA 0.584 4.904 4.320 -0.000 0.000 0.269 18 A C 0.135 177.691 177.584 -0.047 0.000 1.094 18 A CA -0.132 51.905 52.037 -0.000 0.000 0.807 18 A CB 0.351 19.360 19.000 0.014 0.000 1.047 18 A HN 0.202 nan 8.150 nan 0.000 0.487 19 T N 1.136 115.646 114.554 -0.073 0.000 2.879 19 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 19 T C -0.388 174.229 174.700 -0.139 0.000 0.993 19 T CA -0.435 61.533 62.100 -0.219 0.000 0.975 19 T CB 1.321 69.825 68.868 -0.607 0.000 0.981 19 T HN 0.461 nan 8.240 nan 0.000 0.439 20 V N 5.797 125.638 119.914 -0.121 0.000 2.493 20 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 20 V C -1.870 174.226 176.094 0.002 0.000 1.016 20 V CA -1.199 61.074 62.300 -0.045 0.000 1.097 20 V CB -0.133 31.665 31.823 -0.043 0.000 0.947 20 V HN 0.719 nan 8.190 nan 0.000 0.479 21 P HA 0.119 nan 4.420 nan 0.000 0.265 21 P C -0.204 177.221 177.300 0.209 0.000 1.187 21 P CA 0.296 63.497 63.100 0.168 0.000 0.766 21 P CB 0.259 31.977 31.700 0.031 0.000 0.820 22 T N -0.283 114.453 114.554 0.303 0.000 2.876 22 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 22 T C -0.894 173.912 174.700 0.177 0.000 1.014 22 T CA -1.028 61.213 62.100 0.234 0.000 0.986 22 T CB 1.944 70.944 68.868 0.220 0.000 1.021 22 T HN 0.321 nan 8.240 nan 0.000 0.458 23 K N 0.667 121.116 120.400 0.081 0.000 2.371 23 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 23 K C 0.638 177.200 176.600 -0.063 0.000 0.934 23 K CA -0.888 55.338 56.287 -0.102 0.000 0.798 23 K CB 1.494 33.745 32.500 -0.417 0.000 1.204 23 K HN 0.819 nan 8.250 nan 0.000 0.427 24 G N 0.567 109.320 108.800 -0.078 0.000 3.192 24 G HA2 0.108 4.068 3.960 -0.000 0.000 0.239 24 G HA3 0.108 4.068 3.960 -0.000 0.000 0.239 24 G C -0.514 174.355 174.900 -0.052 0.000 1.084 24 G CA -0.051 45.023 45.100 -0.044 0.000 0.784 24 G HN 0.458 nan 8.290 nan 0.000 0.540 25 S N -1.061 114.593 115.700 -0.078 0.000 2.546 25 S HA 0.565 5.035 4.470 -0.000 0.000 0.272 25 S C 1.120 175.672 174.600 -0.080 0.000 1.140 25 S CA 0.394 58.554 58.200 -0.067 0.000 0.920 25 S CB 1.370 64.529 63.200 -0.068 0.000 1.083 25 S HN 0.468 nan 8.310 nan 0.000 0.476 26 A N 2.901 125.687 122.820 -0.056 0.000 1.917 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 26 A C 1.961 179.507 177.584 -0.063 0.000 1.182 26 A CA 2.643 54.650 52.037 -0.051 0.000 0.633 26 A CB -1.355 17.627 19.000 -0.031 0.000 0.819 26 A HN 1.308 nan 8.150 nan 0.000 0.448 27 T N -2.868 111.649 114.554 -0.061 0.000 3.086 27 T HA 0.571 4.921 4.350 -0.000 0.000 0.250 27 T C 0.788 175.439 174.700 -0.082 0.000 1.074 27 T CA 0.398 62.461 62.100 -0.061 0.000 0.988 27 T CB -0.438 68.404 68.868 -0.043 0.000 0.988 27 T HN 0.700 nan 8.240 nan 0.000 0.530 28 A N 0.988 123.744 122.820 -0.107 0.000 2.520 28 A HA 0.675 4.995 4.320 -0.000 0.000 0.235 28 A C 1.886 179.378 177.584 -0.153 0.000 1.065 28 A CA 0.162 52.124 52.037 -0.124 0.000 0.764 28 A CB -0.239 18.675 19.000 -0.144 0.000 1.002 28 A HN 0.556 nan 8.150 nan 0.000 0.502 29 A N 2.138 124.882 122.820 -0.127 0.000 1.898 29 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 29 A C 1.303 178.792 177.584 -0.158 0.000 1.181 29 A CA 1.761 53.729 52.037 -0.115 0.000 0.620 29 A CB -0.634 18.319 19.000 -0.078 0.000 0.819 29 A HN 1.728 nan 8.150 nan 0.000 0.442 30 G N -3.156 105.529 108.800 -0.193 0.000 2.730 30 G HA2 0.550 4.510 3.960 -0.000 0.000 0.289 30 G HA3 0.550 4.510 3.960 -0.000 0.000 0.289 30 G C -1.422 173.294 174.900 -0.307 0.000 1.341 30 G CA -0.622 44.369 45.100 -0.182 0.000 0.932 30 G HN 0.091 nan 8.290 nan 0.000 0.481 31 Y N 0.041 120.293 120.300 -0.080 0.000 2.409 31 Y HA 0.333 4.883 4.550 -0.000 0.000 0.339 31 Y C 0.014 175.881 175.900 -0.055 0.000 1.033 31 Y CA -0.727 57.336 58.100 -0.063 0.000 1.094 31 Y CB 1.820 40.224 38.460 -0.094 0.000 1.210 31 Y HN 0.288 nan 8.280 nan 0.000 0.456 32 D N 3.068 123.535 120.400 0.112 0.000 2.390 32 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 32 D C -0.365 175.951 176.300 0.027 0.000 1.144 32 D CA 0.359 54.345 54.000 -0.023 0.000 0.880 32 D CB 0.919 41.645 40.800 -0.124 0.000 1.182 32 D HN 0.231 nan 8.370 nan 0.000 0.451 33 I N 2.932 123.455 120.570 -0.078 0.000 2.377 33 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 33 I C -0.317 175.774 176.117 -0.042 0.000 0.987 33 I CA -0.657 60.675 61.300 0.052 0.000 1.185 33 I CB 0.584 38.627 38.000 0.072 0.000 1.341 33 I HN 0.241 nan 8.210 nan 0.000 0.455 34 Y N 3.389 123.722 120.300 0.056 0.000 2.393 34 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 34 Y C 0.722 176.651 175.900 0.048 0.000 0.988 34 Y CA -1.209 56.920 58.100 0.049 0.000 1.078 34 Y CB 1.689 40.172 38.460 0.038 0.000 1.203 34 Y HN 0.648 nan 8.280 nan 0.000 0.453 35 A N 1.150 124.077 122.820 0.177 0.000 2.483 35 A HA 0.276 4.596 4.320 -0.000 0.000 0.238 35 A C 0.862 178.514 177.584 0.114 0.000 1.070 35 A CA 0.379 52.487 52.037 0.118 0.000 0.770 35 A CB -0.004 19.041 19.000 0.075 0.000 1.008 35 A HN 0.931 nan 8.150 nan 0.000 0.497 36 S N 0.264 116.011 115.700 0.077 0.000 2.603 36 S HA 0.303 4.773 4.470 -0.000 0.000 0.232 36 S C 0.218 174.838 174.600 0.034 0.000 1.016 36 S CA 0.039 58.271 58.200 0.053 0.000 0.976 36 S CB 0.038 63.267 63.200 0.048 0.000 0.921 36 S HN 0.838 nan 8.310 nan 0.000 0.516 37 Q N 0.667 120.486 119.800 0.032 0.000 2.377 37 Q HA 0.343 4.683 4.340 -0.000 0.000 0.279 37 Q C -2.056 173.949 176.000 0.009 0.000 1.049 37 Q CA -0.631 55.183 55.803 0.017 0.000 0.825 37 Q CB 1.631 30.379 28.738 0.017 0.000 1.401 37 Q HN 0.106 nan 8.270 nan 0.000 0.404 38 D N 2.541 122.940 120.400 -0.002 0.000 2.455 38 D HA 0.344 4.984 4.640 -0.000 0.000 0.241 38 D C -0.547 175.743 176.300 -0.017 0.000 1.138 38 D CA 0.750 54.740 54.000 -0.017 0.000 0.877 38 D CB 0.592 41.381 40.800 -0.019 0.000 1.187 38 D HN 0.450 nan 8.370 nan 0.000 0.451 39 I N 0.594 121.145 120.570 -0.032 0.000 2.785 39 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 39 I C -1.223 174.868 176.117 -0.043 0.000 1.446 39 I CA -0.404 60.883 61.300 -0.022 0.000 1.028 39 I CB 2.086 40.086 38.000 -0.001 0.000 1.349 39 I HN 0.133 nan 8.210 nan 0.000 0.438 40 T N 6.968 121.509 114.554 -0.022 0.000 2.771 40 T HA 0.495 4.845 4.350 -0.000 0.000 0.281 40 T C -0.061 174.661 174.700 0.037 0.000 0.982 40 T CA -0.411 61.681 62.100 -0.014 0.000 0.978 40 T CB 0.962 69.825 68.868 -0.009 0.000 0.930 40 T HN 0.212 nan 8.240 nan 0.000 0.447 41 I N 5.702 126.328 120.570 0.093 0.000 2.294 41 I HA 0.259 4.428 4.170 -0.000 0.000 0.295 41 I C -2.257 173.935 176.117 0.125 0.000 1.098 41 I CA -3.400 57.978 61.300 0.131 0.000 1.277 41 I CB -0.212 37.913 38.000 0.209 0.000 1.434 41 I HN 0.250 nan 8.210 nan 0.000 0.498 42 P HA 0.082 nan 4.420 nan 0.000 0.269 42 P C -0.032 177.311 177.300 0.072 0.000 1.209 42 P CA -0.333 62.808 63.100 0.068 0.000 0.776 42 P CB 0.606 32.334 31.700 0.048 0.000 0.876 43 A N 4.596 127.454 122.820 0.064 0.000 2.580 43 A HA 0.093 4.413 4.320 -0.000 0.000 0.244 43 A C 0.893 178.495 177.584 0.030 0.000 1.045 43 A CA 0.421 52.489 52.037 0.052 0.000 0.761 43 A CB -0.996 18.031 19.000 0.044 0.000 0.962 43 A HN 0.667 nan 8.150 nan 0.000 0.512 44 M N -0.187 119.420 119.600 0.012 0.000 2.653 44 M HA -0.172 4.308 4.480 -0.000 0.000 0.203 44 M C 0.484 176.771 176.300 -0.021 0.000 0.502 44 M CA 1.343 56.626 55.300 -0.029 0.000 0.601 44 M CB -2.511 30.077 32.600 -0.021 0.000 2.228 44 M HN 1.270 nan 8.290 nan 0.000 0.711 45 G N -0.576 108.236 108.800 0.019 0.000 3.222 45 G HA2 0.748 4.708 3.960 -0.000 0.000 0.263 45 G HA3 0.748 4.708 3.960 -0.000 0.000 0.263 45 G C -1.162 173.821 174.900 0.138 0.000 1.312 45 G CA -0.265 44.870 45.100 0.060 0.000 0.934 45 G HN 0.298 nan 8.290 nan 0.000 0.577 46 Q N -1.469 118.413 119.800 0.136 0.000 2.379 46 Q HA 0.594 4.934 4.340 -0.000 0.000 0.278 46 Q C -0.979 175.056 176.000 0.058 0.000 1.068 46 Q CA -0.813 55.081 55.803 0.153 0.000 0.816 46 Q CB 2.293 31.167 28.738 0.228 0.000 1.387 46 Q HN 1.058 nan 8.270 nan 0.000 0.413 47 G N 1.629 110.423 108.800 -0.010 0.000 2.720 47 G HA2 0.587 4.547 3.960 -0.000 0.000 0.295 47 G HA3 0.587 4.547 3.960 -0.000 0.000 0.295 47 G C -1.739 173.134 174.900 -0.045 0.000 1.437 47 G CA -0.751 44.346 45.100 -0.006 0.000 0.886 47 G HN 0.423 nan 8.290 nan 0.000 0.509 48 M N 1.600 121.187 119.600 -0.021 0.000 2.036 48 M HA 0.359 4.839 4.480 -0.000 0.000 0.337 48 M C -0.042 176.258 176.300 -0.000 0.000 1.012 48 M CA -0.551 54.734 55.300 -0.025 0.000 0.962 48 M CB 1.461 34.052 32.600 -0.015 0.000 1.423 48 M HN 0.203 nan 8.290 nan 0.000 0.405 49 V N 2.384 122.301 119.914 0.006 0.000 2.508 49 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 49 V C 0.558 176.674 176.094 0.037 0.000 1.041 49 V CA -0.445 61.871 62.300 0.028 0.000 1.016 49 V CB 0.892 32.740 31.823 0.042 0.000 0.984 49 V HN 0.814 nan 8.190 nan 0.000 0.478 50 S N 3.211 118.934 115.700 0.038 0.000 2.565 50 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 50 S C 1.205 175.842 174.600 0.062 0.000 1.326 50 S CA 0.117 58.343 58.200 0.044 0.000 1.045 50 S CB 1.230 64.450 63.200 0.034 0.000 0.918 50 S HN 1.044 nan 8.310 nan 0.000 0.505 51 T N -1.688 112.911 114.554 0.074 0.000 2.964 51 T HA 0.159 4.509 4.350 -0.000 0.000 0.249 51 T C -0.000 174.747 174.700 0.079 0.000 1.000 51 T CA -0.016 62.143 62.100 0.097 0.000 0.992 51 T CB -0.115 68.833 68.868 0.133 0.000 1.087 51 T HN 0.558 nan 8.240 nan 0.000 0.489 52 D N 1.776 122.211 120.400 0.058 0.000 2.751 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.233 52 D C 0.017 176.345 176.300 0.046 0.000 1.149 52 D CA 1.107 55.130 54.000 0.039 0.000 0.682 52 D CB -1.665 39.151 40.800 0.026 0.000 1.068 52 D HN 0.844 nan 8.370 nan 0.000 0.429 53 I N -3.614 117.000 120.570 0.074 0.000 2.785 53 I HA 0.651 4.821 4.170 -0.000 0.000 0.302 53 I C -0.260 175.893 176.117 0.061 0.000 1.069 53 I CA -0.620 60.736 61.300 0.093 0.000 1.045 53 I CB 2.490 40.589 38.000 0.166 0.000 1.236 53 I HN -0.210 nan 8.210 nan 0.000 0.429 54 S N 3.692 119.408 115.700 0.026 0.000 2.600 54 S HA 0.860 5.330 4.470 -0.000 0.000 0.300 54 S C -0.913 173.711 174.600 0.041 0.000 1.087 54 S CA -0.559 57.585 58.200 -0.094 0.000 0.965 54 S CB 1.665 64.765 63.200 -0.168 0.000 1.089 54 S HN 0.662 nan 8.310 nan 0.000 0.496 55 F N -1.465 118.485 119.950 -0.000 0.000 2.631 55 F HA 0.729 5.256 4.527 0.000 0.000 0.308 55 F C -0.752 175.052 175.800 0.006 0.000 1.097 55 F CA -0.872 57.123 58.000 -0.008 0.000 0.952 55 F CB 1.094 40.082 39.000 -0.020 0.000 1.307 55 F HN 0.314 nan 8.300 nan 0.000 0.450 56 T N 3.051 117.737 114.554 0.221 0.000 2.772 56 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 56 T C -0.052 174.764 174.700 0.193 0.000 0.994 56 T CA -0.690 61.509 62.100 0.164 0.000 0.951 56 T CB 1.031 69.944 68.868 0.074 0.000 0.933 56 T HN 0.804 nan 8.240 nan 0.000 0.447 57 V N 2.565 122.619 119.914 0.234 0.000 3.051 57 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 57 V C -2.500 173.644 176.094 0.084 0.000 1.083 57 V CA -2.266 60.121 62.300 0.145 0.000 1.104 57 V CB -0.261 31.666 31.823 0.173 0.000 1.027 57 V HN 0.500 nan 8.190 nan 0.000 0.483 58 P HA 0.117 nan 4.420 nan 0.000 0.268 58 P C -0.193 177.138 177.300 0.052 0.000 1.208 58 P CA -0.107 63.017 63.100 0.040 0.000 0.777 58 P CB 0.242 31.958 31.700 0.027 0.000 0.875 59 V N 2.362 122.303 119.914 0.045 0.000 2.694 59 V HA 0.190 4.310 4.120 -0.000 0.000 0.306 59 V C 1.676 177.799 176.094 0.048 0.000 1.054 59 V CA 2.040 64.368 62.300 0.047 0.000 1.161 59 V CB -0.475 31.369 31.823 0.036 0.000 0.916 59 V HN 1.044 nan 8.190 nan 0.000 0.490 60 G N 3.352 112.187 108.800 0.058 0.000 2.157 60 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 60 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 60 G C 0.234 175.179 174.900 0.076 0.000 0.979 60 G CA 0.556 45.692 45.100 0.060 0.000 0.650 60 G HN 1.377 nan 8.290 nan 0.000 0.529 61 T N -2.231 112.377 114.554 0.091 0.000 2.838 61 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 61 T C -0.550 174.264 174.700 0.189 0.000 1.113 61 T CA -0.231 61.926 62.100 0.095 0.000 1.008 61 T CB 2.604 71.484 68.868 0.021 0.000 1.259 61 T HN 1.610 nan 8.240 nan 0.000 0.520 62 Y N -1.262 119.079 120.300 0.068 0.000 2.605 62 Y HA 0.816 5.366 4.550 0.000 0.000 0.343 62 Y C -0.143 175.827 175.900 0.117 0.000 1.036 62 Y CA -1.523 56.631 58.100 0.090 0.000 1.065 62 Y CB 1.000 39.501 38.460 0.067 0.000 1.288 62 Y HN 0.982 nan 8.280 nan 0.000 0.481 63 G N 2.563 111.462 108.800 0.165 0.000 2.338 63 G HA2 0.392 4.352 3.960 -0.000 0.000 0.295 63 G HA3 0.392 4.352 3.960 -0.000 0.000 0.295 63 G C -1.017 173.930 174.900 0.078 0.000 1.132 63 G CA -0.964 44.200 45.100 0.105 0.000 0.922 63 G HN 0.815 nan 8.290 nan 0.000 0.427 64 R N 3.556 123.953 120.500 -0.170 0.000 2.207 64 R HA 0.236 4.576 4.340 -0.000 0.000 0.334 64 R C -0.024 176.320 176.300 0.072 0.000 1.013 64 R CA -0.858 55.256 56.100 0.024 0.000 0.858 64 R CB 0.467 30.741 30.300 -0.043 0.000 1.094 64 R HN 0.273 nan 8.270 nan 0.000 0.457 65 I N 4.551 125.201 120.570 0.134 0.000 2.389 65 I HA 0.143 4.313 4.170 -0.000 0.000 0.295 65 I C 0.445 176.602 176.117 0.066 0.000 1.117 65 I CA 0.231 61.592 61.300 0.101 0.000 1.317 65 I CB 0.042 38.110 38.000 0.114 0.000 1.431 65 I HN 0.626 nan 8.210 nan 0.000 0.521 66 A N 10.073 132.916 122.820 0.039 0.000 2.337 66 A HA 0.883 5.203 4.320 -0.000 0.000 0.331 66 A C -2.518 175.071 177.584 0.008 0.000 1.137 66 A CA -1.550 50.502 52.037 0.024 0.000 0.807 66 A CB 1.213 20.219 19.000 0.010 0.000 1.250 66 A HN 0.404 nan 8.150 nan 0.000 0.468 67 P HA 0.218 nan 4.420 nan 0.000 0.275 67 P C -0.852 176.432 177.300 -0.026 0.000 1.228 67 P CA -0.156 62.938 63.100 -0.011 0.000 0.786 67 P CB 0.474 32.170 31.700 -0.008 0.000 0.927 68 R N 1.533 122.010 120.500 -0.038 0.000 2.347 68 R HA 0.191 4.531 4.340 -0.000 0.000 0.304 68 R C 1.345 177.616 176.300 -0.049 0.000 1.072 68 R CA -0.241 55.831 56.100 -0.046 0.000 0.980 68 R CB -0.028 30.241 30.300 -0.051 0.000 0.986 68 R HN 0.466 nan 8.270 nan 0.000 0.448 69 S N 2.367 118.041 115.700 -0.044 0.000 2.370 69 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 69 S C 1.996 176.568 174.600 -0.046 0.000 1.033 69 S CA 1.599 59.774 58.200 -0.042 0.000 1.011 69 S CB -0.152 63.027 63.200 -0.036 0.000 0.852 69 S HN 0.920 nan 8.310 nan 0.000 0.457 70 G N 1.927 110.702 108.800 -0.043 0.000 2.421 70 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 70 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 70 G C 1.309 176.175 174.900 -0.057 0.000 1.171 70 G CA 0.666 45.744 45.100 -0.037 0.000 0.775 70 G HN 0.465 nan 8.290 nan 0.000 0.543 71 L N 0.674 121.847 121.223 -0.084 0.000 2.141 71 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 71 L C 3.373 180.131 176.870 -0.187 0.000 1.094 71 L CA 0.795 55.528 54.840 -0.177 0.000 0.763 71 L CB -0.629 41.283 42.059 -0.246 0.000 0.908 71 L HN 0.281 nan 8.230 nan 0.000 0.437 72 A N 0.454 123.202 122.820 -0.120 0.000 1.859 72 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 72 A C 2.381 179.918 177.584 -0.079 0.000 1.198 72 A CA 2.287 54.270 52.037 -0.091 0.000 0.629 72 A CB -0.992 17.969 19.000 -0.066 0.000 0.830 72 A HN 0.166 nan 8.150 nan 0.000 0.446 73 V N 0.072 119.948 119.914 -0.064 0.000 2.307 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 73 V C 2.405 178.474 176.094 -0.041 0.000 1.045 73 V CA 2.408 64.680 62.300 -0.046 0.000 1.024 73 V CB -0.642 31.160 31.823 -0.035 0.000 0.651 73 V HN 0.582 nan 8.190 nan 0.000 0.449 74 K N 0.010 120.382 120.400 -0.047 0.000 2.243 74 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 74 K C 1.125 177.703 176.600 -0.036 0.000 1.051 74 K CA 0.918 57.189 56.287 -0.027 0.000 0.970 74 K CB 0.026 32.522 32.500 -0.007 0.000 0.755 74 K HN 0.459 nan 8.250 nan 0.000 0.465 75 N N -0.620 118.016 118.700 -0.106 0.000 2.143 75 N HA 0.048 4.788 4.740 -0.000 0.000 0.222 75 N C 0.514 175.940 175.510 -0.140 0.000 1.264 75 N CA 0.672 53.626 53.050 -0.161 0.000 0.897 75 N CB 1.881 40.089 38.487 -0.465 0.000 1.092 75 N HN 0.264 nan 8.380 nan 0.000 0.516 76 G N 1.617 110.365 108.800 -0.086 0.000 2.153 76 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 76 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 76 G C -0.038 174.880 174.900 0.030 0.000 0.994 76 G CA -0.146 44.951 45.100 -0.004 0.000 0.698 76 G HN 0.230 nan 8.290 nan 0.000 0.521 77 I N 0.521 121.035 120.570 -0.092 0.000 2.371 77 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 77 I C 0.447 176.575 176.117 0.019 0.000 1.028 77 I CA -0.238 61.019 61.300 -0.072 0.000 1.345 77 I CB 1.318 39.147 38.000 -0.286 0.000 1.407 77 I HN 0.306 nan 8.210 nan 0.000 0.501 78 Q N 4.886 124.769 119.800 0.138 0.000 2.365 78 Q HA 0.416 4.756 4.340 -0.000 0.000 0.269 78 Q C -0.525 175.536 176.000 0.101 0.000 1.061 78 Q CA -0.630 55.270 55.803 0.162 0.000 0.816 78 Q CB 1.748 30.691 28.738 0.342 0.000 1.325 78 Q HN 0.768 nan 8.270 nan 0.000 0.446 79 T N 0.371 114.956 114.554 0.052 0.000 2.907 79 T HA 0.725 5.075 4.350 -0.000 0.000 0.298 79 T C 0.504 175.202 174.700 -0.003 0.000 1.017 79 T CA -0.229 61.859 62.100 -0.021 0.000 1.118 79 T CB 1.164 70.032 68.868 -0.000 0.000 0.948 79 T HN 0.633 nan 8.240 nan 0.000 0.531 80 G N 0.267 108.939 108.800 -0.214 0.000 2.705 80 G HA2 0.683 4.643 3.960 -0.000 0.000 0.299 80 G HA3 0.683 4.643 3.960 -0.000 0.000 0.299 80 G C 0.554 175.433 174.900 -0.034 0.000 1.315 80 G CA -0.428 44.615 45.100 -0.094 0.000 1.045 80 G HN 1.441 nan 8.290 nan 0.000 0.517 81 A N -1.260 121.579 122.820 0.032 0.000 5.324 81 A HA 0.209 4.529 4.320 -0.000 0.000 0.337 81 A C 2.389 179.991 177.584 0.030 0.000 1.730 81 A CA 3.670 55.714 52.037 0.013 0.000 0.711 81 A CB -1.401 17.580 19.000 -0.032 0.000 1.434 81 A HN 2.921 nan 8.150 nan 0.000 0.400 82 G N -4.318 104.497 108.800 0.026 0.000 2.194 82 G HA2 0.090 4.050 3.960 -0.000 0.000 0.236 82 G HA3 0.090 4.050 3.960 -0.000 0.000 0.236 82 G C 0.372 175.366 174.900 0.157 0.000 0.987 82 G CA 0.721 45.873 45.100 0.086 0.000 0.635 82 G HN 1.979 nan 8.290 nan 0.000 0.520 83 V N 2.030 121.999 119.914 0.091 0.000 2.320 83 V HA 0.531 4.651 4.120 -0.000 0.000 0.265 83 V C 0.400 176.534 176.094 0.067 0.000 1.048 83 V CA -0.578 61.787 62.300 0.108 0.000 0.865 83 V CB 1.494 33.241 31.823 -0.126 0.000 1.043 83 V HN 0.285 nan 8.190 nan 0.000 0.474 84 V N 4.792 124.843 119.914 0.228 0.000 2.328 84 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 84 V C 0.200 176.413 176.094 0.199 0.000 1.021 84 V CA -0.784 61.583 62.300 0.111 0.000 0.838 84 V CB 1.137 33.054 31.823 0.156 0.000 0.999 84 V HN 0.751 nan 8.190 nan 0.000 0.447 85 D N 3.409 123.862 120.400 0.087 0.000 2.372 85 D HA 0.105 4.745 4.640 -0.000 0.000 0.243 85 D C 1.145 177.536 176.300 0.151 0.000 1.121 85 D CA -0.233 53.837 54.000 0.117 0.000 0.898 85 D CB 1.520 42.351 40.800 0.053 0.000 1.202 85 D HN 0.388 nan 8.370 nan 0.000 0.428 86 R N 0.972 121.561 120.500 0.147 0.000 2.117 86 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 86 R C 1.055 177.411 176.300 0.093 0.000 1.143 86 R CA 1.921 58.096 56.100 0.125 0.000 0.968 86 R CB 0.045 30.408 30.300 0.106 0.000 0.863 86 R HN 0.493 nan 8.270 nan 0.000 0.444 87 D N -1.549 118.902 120.400 0.085 0.000 2.349 87 D HA -0.151 4.489 4.640 -0.000 0.000 0.224 87 D C -0.075 176.276 176.300 0.085 0.000 1.029 87 D CA 0.003 54.042 54.000 0.066 0.000 0.879 87 D CB -0.418 40.413 40.800 0.051 0.000 0.906 87 D HN 0.193 nan 8.370 nan 0.000 0.528 88 Y N 1.682 121.955 120.300 -0.046 0.000 2.402 88 Y HA 0.312 4.862 4.550 -0.000 0.000 0.333 88 Y C 1.166 176.995 175.900 -0.117 0.000 1.076 88 Y CA 0.129 58.178 58.100 -0.084 0.000 1.299 88 Y CB 1.185 39.578 38.460 -0.111 0.000 1.197 88 Y HN 0.004 nan 8.280 nan 0.000 0.517 89 T N 1.311 115.495 114.554 -0.616 0.000 3.111 89 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 89 T C 0.645 174.941 174.700 -0.675 0.000 0.983 89 T CA 0.091 61.889 62.100 -0.502 0.000 0.900 89 T CB -0.427 68.290 68.868 -0.252 0.000 1.132 89 T HN 0.737 nan 8.240 nan 0.000 0.531 90 G N 0.773 108.796 108.800 -1.295 0.000 2.580 90 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 90 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 90 G C -0.585 174.009 174.900 -0.509 0.000 1.212 90 G CA -0.745 43.892 45.100 -0.773 0.000 0.939 90 G HN 0.528 nan 8.290 nan 0.000 0.513 91 E N -0.641 119.462 120.200 -0.162 0.000 2.376 91 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 91 E C -0.328 176.331 176.600 0.099 0.000 1.009 91 E CA -0.448 55.933 56.400 -0.032 0.000 0.902 91 E CB 0.656 30.359 29.700 0.006 0.000 0.972 91 E HN 0.055 nan 8.360 nan 0.000 0.439 92 V N 6.343 126.312 119.914 0.093 0.000 2.405 92 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 92 V C 0.400 176.562 176.094 0.113 0.000 1.048 92 V CA 0.027 62.412 62.300 0.141 0.000 0.966 92 V CB 0.498 32.370 31.823 0.081 0.000 1.015 92 V HN 0.606 nan 8.190 nan 0.000 0.477 93 K N 3.509 123.960 120.400 0.084 0.000 2.110 93 K HA 0.641 4.961 4.320 -0.000 0.000 0.263 93 K C -0.937 175.683 176.600 0.033 0.000 0.975 93 K CA -0.735 55.584 56.287 0.053 0.000 0.895 93 K CB 2.317 34.838 32.500 0.034 0.000 1.060 93 K HN 0.404 nan 8.250 nan 0.000 0.448 94 V N 3.266 123.195 119.914 0.025 0.000 2.347 94 V HA 0.127 4.247 4.120 -0.000 0.000 0.280 94 V C -0.137 175.924 176.094 -0.055 0.000 1.021 94 V CA -0.888 61.415 62.300 0.004 0.000 0.847 94 V CB 1.482 33.322 31.823 0.029 0.000 0.990 94 V HN 0.455 nan 8.190 nan 0.000 0.444 95 V N 7.472 127.317 119.914 -0.116 0.000 2.455 95 V HA 0.329 4.449 4.120 -0.000 0.000 0.273 95 V C 0.075 175.957 176.094 -0.353 0.000 1.045 95 V CA 0.010 62.159 62.300 -0.251 0.000 0.976 95 V CB 0.981 32.611 31.823 -0.322 0.000 0.993 95 V HN 0.592 nan 8.190 nan 0.000 0.475 96 L N 5.765 126.784 121.223 -0.341 0.000 2.346 96 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 96 L C -0.831 175.817 176.870 -0.370 0.000 1.007 96 L CA -0.353 54.310 54.840 -0.295 0.000 0.818 96 L CB 2.001 44.019 42.059 -0.068 0.000 1.284 96 L HN 0.451 nan 8.230 nan 0.000 0.424 97 F N 1.207 121.169 119.950 0.019 0.000 2.469 97 F HA 0.361 4.888 4.527 -0.000 0.000 0.332 97 F C 0.343 176.127 175.800 -0.026 0.000 1.103 97 F CA -0.742 57.240 58.000 -0.029 0.000 0.979 97 F CB 1.675 40.641 39.000 -0.056 0.000 1.137 97 F HN 0.402 nan 8.300 nan 0.000 0.463 98 N N 2.184 120.962 118.700 0.131 0.000 2.511 98 N HA 0.139 4.879 4.740 -0.000 0.000 0.249 98 N C 0.277 175.783 175.510 -0.007 0.000 0.971 98 N CA -0.266 52.828 53.050 0.072 0.000 0.938 98 N CB 0.245 38.783 38.487 0.085 0.000 1.131 98 N HN 0.589 nan 8.380 nan 0.000 0.505 99 H N 0.181 119.274 119.070 0.039 0.000 2.547 99 H HA 0.055 4.611 4.556 -0.000 0.000 0.266 99 H C 0.609 175.942 175.328 0.009 0.000 0.988 99 H CA 0.235 56.293 56.048 0.017 0.000 1.147 99 H CB 0.538 30.303 29.762 0.005 0.000 1.365 99 H HN 0.564 nan 8.280 nan 0.000 0.589 100 S N -0.233 115.526 115.700 0.100 0.000 2.745 100 S HA 0.158 4.628 4.470 -0.000 0.000 0.292 100 S C 0.941 175.572 174.600 0.052 0.000 1.127 100 S CA -0.776 57.465 58.200 0.067 0.000 1.007 100 S CB 2.092 65.323 63.200 0.053 0.000 1.165 100 S HN 0.023 nan 8.310 nan 0.000 0.544 101 Q N -0.211 119.616 119.800 0.045 0.000 2.280 101 Q HA 0.324 4.664 4.340 -0.000 0.000 0.201 101 Q C -0.385 175.641 176.000 0.044 0.000 0.890 101 Q CA 0.276 56.102 55.803 0.038 0.000 0.947 101 Q CB 0.125 28.881 28.738 0.030 0.000 1.081 101 Q HN 0.519 nan 8.270 nan 0.000 0.502 102 R N 0.639 121.174 120.500 0.059 0.000 2.494 102 R HA 0.257 4.597 4.340 -0.000 0.000 0.305 102 R C -0.902 175.459 176.300 0.102 0.000 0.959 102 R CA -0.622 55.522 56.100 0.073 0.000 0.864 102 R CB 1.242 31.590 30.300 0.080 0.000 1.159 102 R HN -0.081 nan 8.270 nan 0.000 0.446 103 D N 1.859 122.314 120.400 0.092 0.000 2.414 103 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 103 D C -0.904 175.497 176.300 0.168 0.000 1.129 103 D CA 0.467 54.531 54.000 0.106 0.000 0.885 103 D CB 0.492 41.328 40.800 0.061 0.000 1.198 103 D HN 0.289 nan 8.370 nan 0.000 0.437 104 F N 1.507 121.469 119.950 0.020 0.000 2.361 104 F HA 0.484 5.011 4.527 -0.000 0.000 0.364 104 F C -0.220 175.589 175.800 0.014 0.000 1.117 104 F CA -0.907 57.104 58.000 0.018 0.000 1.071 104 F CB 0.733 39.746 39.000 0.022 0.000 1.188 104 F HN 0.304 nan 8.300 nan 0.000 0.464 105 A N 7.811 130.352 122.820 -0.465 0.000 2.320 105 A HA 0.610 4.930 4.320 -0.000 0.000 0.287 105 A C -0.656 176.532 177.584 -0.660 0.000 1.181 105 A CA -0.392 51.401 52.037 -0.405 0.000 0.831 105 A CB 0.140 19.002 19.000 -0.229 0.000 1.102 105 A HN 0.802 nan 8.150 nan 0.000 0.513 106 I N 2.967 123.295 120.570 -0.403 0.000 2.433 106 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 106 I C -0.118 175.910 176.117 -0.149 0.000 1.001 106 I CA -0.658 60.463 61.300 -0.298 0.000 1.119 106 I CB 1.925 39.830 38.000 -0.158 0.000 1.289 106 I HN 0.506 nan 8.210 nan 0.000 0.438 107 K N 5.135 125.472 120.400 -0.105 0.000 2.156 107 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 107 K C -0.391 176.207 176.600 -0.004 0.000 0.950 107 K CA -0.998 55.261 56.287 -0.047 0.000 0.849 107 K CB 1.801 34.277 32.500 -0.040 0.000 1.100 107 K HN 0.464 nan 8.250 nan 0.000 0.434 108 K N 0.608 121.012 120.400 0.008 0.000 2.477 108 K HA -0.124 4.196 4.320 -0.000 0.000 0.275 108 K C 0.626 177.257 176.600 0.052 0.000 1.054 108 K CA 1.653 57.959 56.287 0.031 0.000 1.135 108 K CB -0.265 32.247 32.500 0.019 0.000 0.854 108 K HN 0.847 nan 8.250 nan 0.000 0.484 109 G N 3.470 112.330 108.800 0.101 0.000 2.238 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 109 G C -0.463 174.587 174.900 0.249 0.000 0.996 109 G CA 0.019 45.212 45.100 0.155 0.000 0.632 109 G HN 0.701 nan 8.290 nan 0.000 0.503 110 D N 1.292 121.777 120.400 0.143 0.000 2.389 110 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 110 D C 1.011 177.322 176.300 0.019 0.000 1.128 110 D CA -0.117 53.934 54.000 0.085 0.000 0.884 110 D CB 0.564 41.385 40.800 0.034 0.000 1.194 110 D HN 0.363 nan 8.370 nan 0.000 0.441 111 R N 1.038 121.455 120.500 -0.139 0.000 2.449 111 R HA 0.135 4.475 4.340 -0.000 0.000 0.296 111 R C 1.129 177.371 176.300 -0.097 0.000 1.047 111 R CA -0.166 55.734 56.100 -0.334 0.000 1.018 111 R CB 0.590 30.643 30.300 -0.411 0.000 0.962 111 R HN 0.331 nan 8.270 nan 0.000 0.428 112 V N -0.884 118.988 119.914 -0.071 0.000 3.612 112 V HA 0.557 4.677 4.120 -0.000 0.000 0.268 112 V C 0.479 176.576 176.094 0.005 0.000 1.365 112 V CA 0.649 62.967 62.300 0.030 0.000 1.044 112 V CB 0.219 32.086 31.823 0.073 0.000 0.820 112 V HN 0.724 nan 8.190 nan 0.000 0.444 113 A N 0.748 123.550 122.820 -0.030 0.000 2.506 113 A HA 0.792 5.112 4.320 -0.000 0.000 0.305 113 A C -1.515 176.049 177.584 -0.034 0.000 1.166 113 A CA -0.247 51.779 52.037 -0.019 0.000 0.638 113 A CB 1.157 20.165 19.000 0.012 0.000 1.336 113 A HN 0.648 nan 8.150 nan 0.000 0.493 114 Q N -0.249 119.543 119.800 -0.014 0.000 2.421 114 Q HA 0.731 5.071 4.340 -0.000 0.000 0.280 114 Q C -1.780 174.227 176.000 0.012 0.000 1.085 114 Q CA -0.851 54.946 55.803 -0.011 0.000 0.807 114 Q CB 1.924 30.642 28.738 -0.033 0.000 1.405 114 Q HN 0.994 nan 8.270 nan 0.000 0.419 115 L N 2.904 124.142 121.223 0.026 0.000 2.275 115 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 115 L C -1.479 175.410 176.870 0.031 0.000 1.046 115 L CA -0.428 54.408 54.840 -0.006 0.000 0.805 115 L CB 0.979 42.946 42.059 -0.154 0.000 1.193 115 L HN 0.750 nan 8.230 nan 0.000 0.426 116 I N 5.866 126.422 120.570 -0.023 0.000 2.474 116 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 116 I C -0.493 175.558 176.117 -0.109 0.000 1.005 116 I CA -0.656 60.617 61.300 -0.043 0.000 1.113 116 I CB 1.776 39.732 38.000 -0.073 0.000 1.289 116 I HN 0.474 nan 8.210 nan 0.000 0.436 117 L N 6.227 127.415 121.223 -0.058 0.000 2.389 117 L HA 0.273 4.613 4.340 -0.000 0.000 0.265 117 L C 0.089 176.878 176.870 -0.135 0.000 1.167 117 L CA -0.345 54.440 54.840 -0.093 0.000 1.045 117 L CB -0.523 41.532 42.059 -0.007 0.000 1.351 117 L HN 0.497 nan 8.230 nan 0.000 0.419 118 E N 3.323 123.342 120.200 -0.301 0.000 2.257 118 E HA 0.160 4.510 4.350 -0.000 0.000 0.278 118 E C -0.270 176.269 176.600 -0.102 0.000 1.049 118 E CA -0.229 56.024 56.400 -0.246 0.000 0.876 118 E CB 1.304 30.717 29.700 -0.478 0.000 1.035 118 E HN 0.368 nan 8.360 nan 0.000 0.419 119 K N 3.312 123.703 120.400 -0.014 0.000 2.350 119 K HA 0.297 4.617 4.320 -0.000 0.000 0.279 119 K C 0.478 177.130 176.600 0.086 0.000 1.027 119 K CA 0.061 56.370 56.287 0.036 0.000 0.969 119 K CB 0.462 32.978 32.500 0.027 0.000 0.954 119 K HN 0.469 nan 8.250 nan 0.000 0.474 120 I N -1.921 118.715 120.570 0.110 0.000 3.074 120 I HA 0.360 4.530 4.170 -0.000 0.000 0.310 120 I C -0.502 175.662 176.117 0.078 0.000 1.153 120 I CA -1.500 59.872 61.300 0.121 0.000 0.993 120 I CB 1.736 39.844 38.000 0.179 0.000 1.237 120 I HN 0.060 nan 8.210 nan 0.000 0.443 121 V N 3.214 123.165 119.914 0.060 0.000 2.387 121 V HA 0.075 4.195 4.120 -0.000 0.000 0.260 121 V C 0.251 176.370 176.094 0.041 0.000 1.054 121 V CA 0.171 62.497 62.300 0.043 0.000 0.967 121 V CB 0.228 32.070 31.823 0.031 0.000 1.036 121 V HN 0.954 nan 8.190 nan 0.000 0.481 122 D N 2.475 122.901 120.400 0.043 0.000 2.369 122 D HA -0.004 4.635 4.640 -0.000 0.000 0.211 122 D C 0.552 176.868 176.300 0.026 0.000 1.077 122 D CA 0.040 54.063 54.000 0.038 0.000 0.842 122 D CB 0.321 41.151 40.800 0.051 0.000 0.947 122 D HN 0.620 nan 8.370 nan 0.000 0.509 123 D N -0.181 120.233 120.400 0.023 0.000 2.673 123 D HA 0.283 4.923 4.640 -0.000 0.000 0.278 123 D C 0.306 176.615 176.300 0.015 0.000 1.393 123 D CA -0.677 53.334 54.000 0.018 0.000 0.805 123 D CB -0.394 40.418 40.800 0.019 0.000 1.110 123 D HN 0.189 nan 8.370 nan 0.000 0.476 124 A N 0.514 123.342 122.820 0.014 0.000 2.507 124 A HA 0.253 4.573 4.320 -0.000 0.000 0.235 124 A C 0.368 177.957 177.584 0.008 0.000 1.070 124 A CA 0.099 52.142 52.037 0.011 0.000 0.768 124 A CB 0.292 19.298 19.000 0.010 0.000 1.011 124 A HN 0.293 nan 8.150 nan 0.000 0.502 125 Q N 0.236 120.040 119.800 0.007 0.000 2.235 125 Q HA 0.554 4.894 4.340 -0.000 0.000 0.256 125 Q C -0.906 175.097 176.000 0.004 0.000 0.951 125 Q CA -0.361 55.445 55.803 0.005 0.000 0.890 125 Q CB 1.957 30.698 28.738 0.005 0.000 1.279 125 Q HN 0.697 nan 8.270 nan 0.000 0.444 126 I N 1.951 122.523 120.570 0.003 0.000 2.365 126 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 126 I C -0.615 175.503 176.117 0.002 0.000 1.004 126 I CA -0.709 60.593 61.300 0.002 0.000 1.311 126 I CB 1.319 39.319 38.000 0.001 0.000 1.401 126 I HN 0.250 nan 8.210 nan 0.000 0.491 127 V N 7.047 126.962 119.914 0.002 0.000 2.495 127 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 127 V C -0.073 176.022 176.094 0.001 0.000 1.031 127 V CA -0.790 61.511 62.300 0.002 0.000 0.871 127 V CB 1.827 33.651 31.823 0.002 0.000 0.988 127 V HN 0.350 nan 8.190 nan 0.000 0.432 128 V N 5.705 125.620 119.914 0.001 0.000 2.383 128 V HA 0.567 4.687 4.120 -0.000 0.000 0.275 128 V C 0.075 176.169 176.094 0.001 0.000 1.036 128 V CA -0.315 61.985 62.300 0.000 0.000 0.889 128 V CB 1.339 33.162 31.823 0.000 0.000 0.985 128 V HN 0.769 nan 8.190 nan 0.000 0.459 129 V N 0.965 120.880 119.914 0.000 0.000 3.074 129 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 129 V C 0.484 176.579 176.094 0.000 0.000 1.117 129 V CA -0.649 61.652 62.300 0.001 0.000 1.014 129 V CB 2.207 34.030 31.823 0.001 0.000 1.057 129 V HN 0.542 nan 8.190 nan 0.000 0.438 130 D N 1.229 121.629 120.400 0.000 0.000 2.149 130 D HA 0.070 4.710 4.640 -0.000 0.000 0.201 130 D C 0.950 177.251 176.300 0.000 0.000 0.972 130 D CA 1.956 55.956 54.000 0.000 0.000 0.835 130 D CB 0.521 41.321 40.800 0.000 0.000 0.966 130 D HN 0.936 nan 8.370 nan 0.000 0.476 131 S N -1.323 114.377 115.700 0.000 0.000 2.550 131 S HA 0.341 4.811 4.470 -0.000 0.000 0.270 131 S C 0.118 174.719 174.600 0.001 0.000 1.145 131 S CA -0.799 57.401 58.200 0.000 0.000 0.852 131 S CB 0.907 64.107 63.200 0.000 0.000 1.119 131 S HN -0.002 nan 8.310 nan 0.000 0.465 132 L N 1.071 122.294 121.223 0.001 0.000 2.650 132 L HA 0.200 4.540 4.340 -0.000 0.000 0.235 132 L C 0.590 177.461 176.870 0.001 0.000 1.149 132 L CA 0.195 55.035 54.840 0.001 0.000 0.887 132 L CB -0.585 41.474 42.059 0.001 0.000 1.021 132 L HN 0.624 nan 8.230 nan 0.000 0.441 133 E N 0.000 120.201 120.200 0.001 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.401 56.400 0.001 0.000 0.976 133 E CB 0.000 29.701 29.700 0.001 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440