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 1zvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG SVQAGGSLRL ScAASGSTDS IEYMTWFRQA PGKAREGVAA DATA SEQUENCE LYTHTGNTYY TDSVKGRFTI SQDKAKNMAY LRMDSVKSED TAIYTcGATR DATA SEQUENCE KYVPVRFALD QSSYDYWGQG TQVTV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.183 176.300 -0.195 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 nan 40.800 nan 0.000 0.688 2 V N 1.149 120.706 119.914 -0.595 0.000 2.432 2 V HA 0.566 4.686 4.120 0.000 0.000 0.275 2 V C 0.356 176.298 176.094 -0.253 0.000 1.043 2 V CA -0.498 61.461 62.300 -0.569 0.000 0.925 2 V CB 0.958 32.193 31.823 -0.981 0.000 0.985 2 V HN 0.694 nan 8.190 nan 0.000 0.466 3 Q N 5.384 125.099 119.800 -0.142 0.000 2.256 3 Q HA 0.697 5.037 4.340 0.000 0.000 0.257 3 Q C -0.592 175.371 176.000 -0.062 0.000 0.936 3 Q CA -0.535 55.236 55.803 -0.053 0.000 0.903 3 Q CB 2.294 31.013 28.738 -0.032 0.000 1.263 3 Q HN 0.656 nan 8.270 nan 0.000 0.440 4 L N 1.402 122.610 121.223 -0.026 0.000 2.349 4 L HA 0.709 5.050 4.340 0.000 0.000 0.278 4 L C -0.806 176.054 176.870 -0.016 0.000 0.996 4 L CA -0.975 53.836 54.840 -0.049 0.000 0.825 4 L CB 2.046 44.064 42.059 -0.069 0.000 1.243 4 L HN 0.389 nan 8.230 nan 0.000 0.412 5 V N 2.539 122.441 119.914 -0.020 0.000 2.409 5 V HA 0.360 4.480 4.120 0.000 0.000 0.291 5 V C -0.300 175.822 176.094 0.046 0.000 1.020 5 V CA -0.672 61.640 62.300 0.020 0.000 0.848 5 V CB 1.894 33.729 31.823 0.021 0.000 0.990 5 V HN 0.688 nan 8.190 nan 0.000 0.430 6 E N 2.608 122.868 120.200 0.100 0.000 2.248 6 E HA 0.800 5.150 4.350 0.000 0.000 0.272 6 E C -0.288 176.418 176.600 0.177 0.000 1.008 6 E CA -0.347 56.177 56.400 0.207 0.000 0.856 6 E CB 1.884 31.775 29.700 0.318 0.000 1.120 6 E HN 0.854 nan 8.360 nan 0.000 0.397 7 S N -0.393 115.425 115.700 0.197 0.000 2.588 7 S HA 0.692 5.162 4.470 0.000 0.000 0.269 7 S C 0.472 175.132 174.600 0.100 0.000 1.157 7 S CA -0.431 57.844 58.200 0.125 0.000 0.824 7 S CB 1.457 64.717 63.200 0.099 0.000 1.126 7 S HN 1.019 nan 8.310 nan 0.000 0.464 8 G N -0.298 108.532 108.800 0.049 0.000 2.176 8 G HA2 0.055 4.015 3.960 0.000 0.000 0.232 8 G HA3 0.055 4.015 3.960 0.000 0.000 0.232 8 G C 0.669 175.542 174.900 -0.044 0.000 0.986 8 G CA 0.129 45.228 45.100 -0.001 0.000 0.643 8 G HN 1.562 nan 8.290 nan 0.000 0.522 9 G N -0.555 108.236 108.800 -0.015 0.000 2.634 9 G HA2 0.797 4.757 3.960 0.000 0.000 0.255 9 G HA3 0.797 4.757 3.960 0.000 0.000 0.255 9 G C 0.632 175.518 174.900 -0.024 0.000 1.205 9 G CA 0.904 45.985 45.100 -0.032 0.000 0.884 9 G HN 1.767 nan 8.290 nan 0.000 0.549 10 G N -1.439 107.345 108.800 -0.026 0.000 2.352 10 G HA2 0.404 4.364 3.960 0.000 0.000 0.283 10 G HA3 0.404 4.364 3.960 0.000 0.000 0.283 10 G C -0.652 174.238 174.900 -0.018 0.000 1.308 10 G CA -0.173 44.918 45.100 -0.014 0.000 0.892 10 G HN 0.985 nan 8.290 nan 0.000 0.504 11 S N -1.242 114.451 115.700 -0.012 0.000 2.585 11 S HA 0.761 5.231 4.470 0.000 0.000 0.277 11 S C -0.380 174.207 174.600 -0.022 0.000 1.241 11 S CA -0.099 58.095 58.200 -0.009 0.000 1.041 11 S CB 1.560 64.760 63.200 -0.001 0.000 0.987 11 S HN 1.705 nan 8.310 nan 0.000 0.512 12 V N 1.167 121.070 119.914 -0.018 0.000 2.969 12 V HA 0.740 4.860 4.120 0.000 0.000 0.304 12 V C -0.535 175.553 176.094 -0.010 0.000 1.192 12 V CA -0.416 61.869 62.300 -0.025 0.000 0.962 12 V CB 1.384 33.178 31.823 -0.047 0.000 1.045 12 V HN 1.012 nan 8.190 nan 0.000 0.428 13 Q N 3.297 123.092 119.800 -0.009 0.000 2.299 13 Q HA 0.812 5.152 4.340 0.000 0.000 0.246 13 Q C 0.519 176.521 176.000 0.004 0.000 0.935 13 Q CA -0.178 55.624 55.803 -0.001 0.000 0.887 13 Q CB 1.236 nan 28.738 nan 0.000 1.223 13 Q HN 2.445 nan 8.270 nan 0.000 0.439 14 A N 0.374 123.201 122.820 0.011 0.000 2.566 14 A HA 0.481 4.801 4.320 0.000 0.000 0.245 14 A C 1.651 179.242 177.584 0.012 0.000 1.056 14 A CA 1.182 53.230 52.037 0.017 0.000 0.757 14 A CB -0.875 18.136 19.000 0.018 0.000 0.979 14 A HN 2.601 nan 8.150 nan 0.000 0.508 15 G N 1.558 110.368 108.800 0.016 0.000 2.213 15 G HA2 -0.006 3.954 3.960 0.000 0.000 0.226 15 G HA3 -0.006 3.954 3.960 0.000 0.000 0.226 15 G C 0.990 175.891 174.900 0.002 0.000 0.992 15 G CA 0.463 45.569 45.100 0.011 0.000 0.632 15 G HN 1.879 nan 8.290 nan 0.000 0.511 16 G N -0.076 108.722 108.800 -0.005 0.000 2.508 16 G HA2 0.713 4.673 3.960 0.000 0.000 0.278 16 G HA3 0.713 4.673 3.960 0.000 0.000 0.278 16 G C 0.328 175.207 174.900 -0.034 0.000 1.389 16 G CA 0.945 46.032 45.100 -0.021 0.000 1.050 16 G HN 1.753 nan 8.290 nan 0.000 0.522 17 S N -2.809 112.856 115.700 -0.059 0.000 2.595 17 S HA 0.751 5.221 4.470 0.000 0.000 0.281 17 S C -1.140 173.384 174.600 -0.128 0.000 1.117 17 S CA -0.722 57.421 58.200 -0.095 0.000 0.873 17 S CB 1.816 64.966 63.200 -0.085 0.000 1.108 17 S HN 1.547 nan 8.310 nan 0.000 0.477 18 L N 1.312 122.419 121.223 -0.194 0.000 2.465 18 L HA 0.860 5.200 4.340 0.000 0.000 0.257 18 L C -1.677 175.032 176.870 -0.268 0.000 0.988 18 L CA -0.477 54.235 54.840 -0.214 0.000 0.827 18 L CB 1.907 43.818 42.059 -0.246 0.000 1.397 18 L HN 1.087 nan 8.230 nan 0.000 0.410 19 R N 2.911 123.279 120.500 -0.219 0.000 2.476 19 R HA 0.652 4.992 4.340 0.000 0.000 0.305 19 R C -1.598 174.588 176.300 -0.189 0.000 0.965 19 R CA -0.506 55.467 56.100 -0.211 0.000 0.867 19 R CB 1.373 31.590 30.300 -0.139 0.000 1.176 19 R HN 0.838 nan 8.270 nan 0.000 0.447 20 L N 1.864 122.916 121.223 -0.285 0.000 2.334 20 L HA 0.527 4.867 4.340 0.000 0.000 0.275 20 L C 0.165 177.077 176.870 0.070 0.000 1.036 20 L CA -0.722 53.967 54.840 -0.252 0.000 0.807 20 L CB 2.039 43.630 42.059 -0.780 0.000 1.231 20 L HN 0.500 nan 8.230 nan 0.000 0.438 21 S N 0.544 116.407 115.700 0.271 0.000 2.513 21 S HA 0.463 4.933 4.470 0.000 0.000 0.299 21 S C -1.171 173.663 174.600 0.390 0.000 1.087 21 S CA -0.538 57.868 58.200 0.343 0.000 1.012 21 S CB 1.963 65.327 63.200 0.272 0.000 1.044 21 S HN 0.682 nan 8.310 nan 0.000 0.485 22 c N 3.432 122.142 118.600 0.183 0.000 2.346 22 c HA 0.834 5.404 4.570 0.000 0.000 0.326 22 c C -0.086 173.929 174.090 -0.125 0.000 1.224 22 c CA -0.372 55.944 56.329 -0.021 0.000 1.408 22 c CB -0.935 41.386 42.510 -0.315 0.000 2.089 22 c HN 0.950 nan 8.230 nan 0.000 0.456 23 A N 4.794 127.565 122.820 -0.082 0.000 2.288 23 A HA 0.854 5.174 4.320 0.000 0.000 0.320 23 A C 0.019 177.549 177.584 -0.091 0.000 1.217 23 A CA -0.050 51.933 52.037 -0.089 0.000 0.840 23 A CB 0.864 19.839 19.000 -0.042 0.000 1.179 23 A HN 1.679 nan 8.150 nan 0.000 0.504 24 A N 2.110 124.866 122.820 -0.107 0.000 2.312 24 A HA 0.832 5.152 4.320 0.000 0.000 0.328 24 A C 0.207 177.735 177.584 -0.093 0.000 1.158 24 A CA 0.045 52.015 52.037 -0.111 0.000 0.821 24 A CB 0.699 19.618 19.000 -0.135 0.000 1.170 24 A HN 1.990 nan 8.150 nan 0.000 0.490 25 S N 0.170 115.812 115.700 -0.096 0.000 2.572 25 S HA 0.717 5.187 4.470 0.000 0.000 0.274 25 S C 0.134 174.675 174.600 -0.098 0.000 1.150 25 S CA 0.109 58.262 58.200 -0.079 0.000 0.944 25 S CB 1.216 64.385 63.200 -0.052 0.000 1.071 25 S HN 2.533 nan 8.310 nan 0.000 0.479 26 G N 0.394 109.139 108.800 -0.092 0.000 2.370 26 G HA2 0.213 4.173 3.960 0.000 0.000 0.174 26 G HA3 0.213 4.173 3.960 0.000 0.000 0.174 26 G C -0.019 174.819 174.900 -0.103 0.000 1.002 26 G CA 0.222 45.261 45.100 -0.100 0.000 0.730 26 G HN 1.619 nan 8.290 nan 0.000 0.497 27 S N -2.042 113.600 115.700 -0.098 0.000 2.707 27 S HA 0.608 5.079 4.470 0.000 0.000 0.270 27 S C 0.586 175.144 174.600 -0.070 0.000 1.031 27 S CA 0.885 59.038 58.200 -0.078 0.000 0.866 27 S CB 0.601 63.745 63.200 -0.094 0.000 1.114 27 S HN 1.302 nan 8.310 nan 0.000 0.465 28 T N -0.019 114.508 114.554 -0.045 0.000 3.409 28 T HA 0.252 4.602 4.350 0.000 0.000 0.188 28 T C 0.948 175.635 174.700 -0.021 0.000 0.929 28 T CA 0.942 63.018 62.100 -0.040 0.000 1.184 28 T CB -1.250 67.602 68.868 -0.025 0.000 1.570 28 T HN 0.629 nan 8.240 nan 0.000 0.367 29 D N 2.261 122.676 120.400 0.024 0.000 2.363 29 D HA 0.028 4.669 4.640 0.000 0.000 0.226 29 D C 1.968 178.371 176.300 0.172 0.000 1.020 29 D CA 0.889 54.965 54.000 0.126 0.000 0.892 29 D CB -0.387 40.506 40.800 0.155 0.000 0.900 29 D HN 0.527 nan 8.370 nan 0.000 0.531 30 S N -0.169 115.577 115.700 0.075 0.000 2.470 30 S HA 0.037 4.508 4.470 0.000 0.000 0.225 30 S C 0.984 175.645 174.600 0.101 0.000 1.006 30 S CA -0.446 57.798 58.200 0.073 0.000 0.934 30 S CB -0.558 62.659 63.200 0.028 0.000 0.778 30 S HN 0.247 nan 8.310 nan 0.000 0.517 31 I N 2.623 123.226 120.570 0.055 0.000 2.618 31 I HA 0.088 4.258 4.170 0.000 0.000 0.284 31 I C 1.390 177.542 176.117 0.060 0.000 1.146 31 I CA -0.058 61.259 61.300 0.028 0.000 1.425 31 I CB 0.731 38.696 38.000 -0.058 0.000 1.383 31 I HN 0.287 nan 8.210 nan 0.000 0.562 32 E N 4.961 125.229 120.200 0.115 0.000 2.075 32 E HA 0.056 4.406 4.350 0.000 0.000 0.193 32 E C -0.520 176.031 176.600 -0.082 0.000 0.950 32 E CA 0.772 57.243 56.400 0.118 0.000 0.859 32 E CB 0.141 30.091 29.700 0.417 0.000 0.846 32 E HN 0.430 nan 8.360 nan 0.000 0.467 33 Y N 0.123 120.493 120.300 0.116 0.000 2.387 33 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 33 Y C 0.421 176.398 175.900 0.128 0.000 1.067 33 Y CA -0.518 57.680 58.100 0.162 0.000 1.114 33 Y CB 1.210 39.825 38.460 0.258 0.000 1.208 33 Y HN -0.091 nan 8.280 nan 0.000 0.458 34 M N 3.175 122.911 119.600 0.227 0.000 2.190 34 M HA 0.424 4.904 4.480 0.000 0.000 0.312 34 M C -1.034 175.300 176.300 0.056 0.000 0.990 34 M CA -0.309 55.023 55.300 0.053 0.000 0.927 34 M CB 1.559 34.127 32.600 -0.054 0.000 1.571 34 M HN 0.642 nan 8.290 nan 0.000 0.427 35 T N 1.759 116.250 114.554 -0.105 0.000 2.909 35 T HA 0.553 4.904 4.350 0.000 0.000 0.299 35 T C -1.532 173.006 174.700 -0.270 0.000 1.073 35 T CA -0.477 61.524 62.100 -0.165 0.000 0.999 35 T CB 1.546 70.234 68.868 -0.300 0.000 1.098 35 T HN 0.551 nan 8.240 nan 0.000 0.477 36 W N 1.919 123.172 121.300 -0.079 0.000 2.478 36 W HA 0.707 5.367 4.660 0.000 0.000 0.318 36 W C -0.803 175.651 176.519 -0.108 0.000 1.062 36 W CA -0.604 56.776 57.345 0.058 0.000 1.210 36 W CB 0.839 30.392 29.460 0.154 0.000 1.325 36 W HN 0.478 nan 8.180 nan 0.000 0.496 37 F N 2.253 122.411 119.950 0.346 0.000 2.598 37 F HA 0.686 5.213 4.527 0.000 0.000 0.327 37 F C 0.273 176.142 175.800 0.115 0.000 1.057 37 F CA -1.323 56.805 58.000 0.213 0.000 0.957 37 F CB 1.861 40.998 39.000 0.228 0.000 1.278 37 F HN 0.242 nan 8.300 nan 0.000 0.484 38 R N 0.912 121.484 120.500 0.120 0.000 2.707 38 R HA 0.616 4.957 4.340 0.000 0.000 0.272 38 R C -2.004 174.239 176.300 -0.094 0.000 1.011 38 R CA -1.052 54.918 56.100 -0.217 0.000 0.893 38 R CB 2.133 31.966 30.300 -0.779 0.000 1.233 38 R HN 0.690 nan 8.270 nan 0.000 0.464 39 Q N 2.155 121.885 119.800 -0.117 0.000 2.337 39 Q HA 0.522 4.863 4.340 0.000 0.000 0.260 39 Q C -1.381 174.591 176.000 -0.046 0.000 0.982 39 Q CA -0.506 55.264 55.803 -0.055 0.000 0.734 39 Q CB 2.119 30.831 28.738 -0.043 0.000 1.272 39 Q HN 0.829 nan 8.270 nan 0.000 0.461 40 A N 4.969 127.770 122.820 -0.031 0.000 2.351 40 A HA 0.547 4.868 4.320 0.000 0.000 0.257 40 A C -2.203 175.383 177.584 0.003 0.000 1.087 40 A CA -1.164 50.871 52.037 -0.003 0.000 0.798 40 A CB -0.121 18.883 19.000 0.007 0.000 1.033 40 A HN 0.675 nan 8.150 nan 0.000 0.488 41 P HA 0.083 nan 4.420 nan 0.000 0.262 41 P C 0.822 178.125 177.300 0.005 0.000 1.182 41 P CA 1.619 64.725 63.100 0.010 0.000 0.761 41 P CB 0.464 32.174 31.700 0.018 0.000 0.795 42 G N 0.696 109.495 108.800 -0.001 0.000 2.155 42 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 42 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 42 G C 0.291 175.188 174.900 -0.004 0.000 0.983 42 G CA 0.740 45.839 45.100 -0.003 0.000 0.676 42 G HN 0.949 nan 8.290 nan 0.000 0.528 43 K N -0.982 119.415 120.400 -0.006 0.000 2.352 43 K HA 1.042 5.362 4.320 0.000 0.000 0.240 43 K C 0.234 176.827 176.600 -0.012 0.000 1.017 43 K CA 0.383 56.666 56.287 -0.006 0.000 0.851 43 K CB 1.170 33.670 32.500 -0.001 0.000 1.261 43 K HN 1.841 nan 8.250 nan 0.000 0.451 44 A N 0.703 123.519 122.820 -0.007 0.000 2.322 44 A HA 0.588 4.908 4.320 0.000 0.000 0.269 44 A C 0.477 178.061 177.584 -0.001 0.000 1.094 44 A CA -0.383 51.648 52.037 -0.011 0.000 0.807 44 A CB 0.168 19.166 19.000 -0.003 0.000 1.047 44 A HN 0.826 nan 8.150 nan 0.000 0.487 45 R N 0.782 121.274 120.500 -0.013 0.000 2.570 45 R HA 0.192 4.532 4.340 0.000 0.000 0.277 45 R C -0.282 176.088 176.300 0.116 0.000 1.039 45 R CA 0.617 56.730 56.100 0.022 0.000 1.065 45 R CB 0.250 30.514 30.300 -0.060 0.000 0.964 45 R HN 0.861 nan 8.270 nan 0.000 0.428 46 E N 2.375 122.683 120.200 0.180 0.000 2.340 46 E HA 0.408 4.758 4.350 0.000 0.000 0.273 46 E C -0.773 175.953 176.600 0.209 0.000 0.891 46 E CA -1.279 55.239 56.400 0.196 0.000 0.757 46 E CB 1.513 31.264 29.700 0.084 0.000 1.231 46 E HN 0.659 nan 8.360 nan 0.000 0.439 47 G N 0.865 109.703 108.800 0.065 0.000 2.406 47 G HA2 0.311 4.271 3.960 0.000 0.000 0.251 47 G HA3 0.311 4.271 3.960 0.000 0.000 0.251 47 G C 0.249 175.013 174.900 -0.227 0.000 1.271 47 G CA -0.438 44.351 45.100 -0.519 0.000 0.859 47 G HN 0.353 nan 8.290 nan 0.000 0.540 48 V N 2.020 121.806 119.914 -0.214 0.000 2.743 48 V HA 0.541 4.661 4.120 0.000 0.000 0.237 48 V C 1.245 177.412 176.094 0.121 0.000 1.113 48 V CA 1.513 63.849 62.300 0.061 0.000 1.141 48 V CB -0.043 31.937 31.823 0.263 0.000 0.873 48 V HN 1.027 nan 8.190 nan 0.000 0.486 49 A N -0.368 122.494 122.820 0.071 0.000 2.488 49 A HA 0.869 5.189 4.320 0.000 0.000 0.295 49 A C -0.884 176.685 177.584 -0.026 0.000 1.045 49 A CA 0.172 52.206 52.037 -0.006 0.000 0.703 49 A CB 1.488 20.587 19.000 0.166 0.000 1.271 49 A HN 0.589 nan 8.150 nan 0.000 0.400 50 A N 1.496 124.294 122.820 -0.037 0.000 2.365 50 A HA 0.856 5.176 4.320 0.000 0.000 0.318 50 A C -1.098 176.642 177.584 0.260 0.000 1.091 50 A CA -0.498 51.642 52.037 0.171 0.000 0.763 50 A CB 1.281 20.447 19.000 0.276 0.000 1.248 50 A HN 1.783 nan 8.150 nan 0.000 0.442 51 L N 1.670 123.081 121.223 0.314 0.000 2.409 51 L HA 0.553 4.894 4.340 0.000 0.000 0.272 51 L C -1.706 175.285 176.870 0.203 0.000 0.980 51 L CA -0.734 54.235 54.840 0.216 0.000 0.826 51 L CB 1.604 43.720 42.059 0.095 0.000 1.268 51 L HN 0.768 nan 8.230 nan 0.000 0.407 52 Y N 3.389 123.690 120.300 0.001 0.000 2.452 52 Y HA 0.174 4.724 4.550 0.000 0.000 0.348 52 Y C 1.476 177.262 175.900 -0.190 0.000 0.985 52 Y CA 0.077 57.967 58.100 -0.349 0.000 1.214 52 Y CB 1.287 39.563 38.460 -0.305 0.000 1.136 52 Y HN 0.802 nan 8.280 nan 0.000 0.523 53 T N 0.824 114.919 114.554 -0.765 0.000 2.929 53 T HA -0.175 4.175 4.350 0.000 0.000 0.271 53 T C 1.168 175.407 174.700 -0.770 0.000 1.085 53 T CA 1.682 63.382 62.100 -0.667 0.000 1.125 53 T CB -0.311 68.164 68.868 -0.655 0.000 0.874 53 T HN 0.766 nan 8.240 nan 0.000 0.494 54 H N 0.963 119.617 119.070 -0.694 0.000 2.539 54 H HA 0.218 4.775 4.556 0.000 0.000 0.267 54 H C 2.078 177.378 175.328 -0.047 0.000 0.982 54 H CA 1.414 57.283 56.048 -0.299 0.000 1.146 54 H CB 0.314 29.935 29.762 -0.235 0.000 1.382 54 H HN 0.739 nan 8.280 nan 0.000 0.577 55 T N -5.457 109.145 114.554 0.081 0.000 2.993 55 T HA 0.264 4.615 4.350 0.000 0.000 0.260 55 T C 1.709 176.458 174.700 0.082 0.000 0.939 55 T CA 0.580 62.776 62.100 0.159 0.000 0.886 55 T CB 0.557 69.597 68.868 0.286 0.000 1.209 55 T HN 0.287 nan 8.240 nan 0.000 0.518 56 G N 2.193 111.012 108.800 0.030 0.000 2.179 56 G HA2 -0.253 3.708 3.960 0.000 0.000 0.260 56 G HA3 -0.253 3.708 3.960 0.000 0.000 0.260 56 G C -0.087 174.826 174.900 0.022 0.000 0.977 56 G CA -0.057 45.050 45.100 0.012 0.000 0.641 56 G HN 0.636 nan 8.290 nan 0.000 0.533 57 N N 1.417 120.154 118.700 0.061 0.000 2.492 57 N HA 0.450 5.190 4.740 0.000 0.000 0.260 57 N C 0.669 176.030 175.510 -0.249 0.000 1.215 57 N CA 1.238 54.247 53.050 -0.067 0.000 0.923 57 N CB 1.020 39.519 38.487 0.020 0.000 1.092 57 N HN 0.684 nan 8.380 nan 0.000 0.448 58 T N -1.112 113.135 114.554 -0.512 0.000 2.908 58 T HA 0.687 5.038 4.350 0.000 0.000 0.290 58 T C -1.018 173.073 174.700 -1.016 0.000 1.034 58 T CA -0.718 61.036 62.100 -0.578 0.000 1.010 58 T CB 0.893 69.597 68.868 -0.273 0.000 1.068 58 T HN 0.317 nan 8.240 nan 0.000 0.481 59 Y N -0.056 120.076 120.300 -0.280 0.000 2.386 59 Y HA 0.621 5.172 4.550 0.000 0.000 0.334 59 Y C -1.097 174.578 175.900 -0.375 0.000 1.002 59 Y CA -1.240 56.758 58.100 -0.169 0.000 1.068 59 Y CB 1.708 40.153 38.460 -0.025 0.000 1.203 59 Y HN 0.685 nan 8.280 nan 0.000 0.443 60 Y N 0.006 120.399 120.300 0.155 0.000 2.499 60 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 60 Y C 0.437 176.373 175.900 0.059 0.000 0.987 60 Y CA -1.222 56.935 58.100 0.095 0.000 1.044 60 Y CB 2.245 40.740 38.460 0.058 0.000 1.245 60 Y HN 0.523 nan 8.280 nan 0.000 0.461 61 T N 1.260 115.929 114.554 0.191 0.000 2.913 61 T HA 0.020 4.370 4.350 0.000 0.000 0.297 61 T C 0.923 175.665 174.700 0.070 0.000 1.029 61 T CA -0.352 61.805 62.100 0.094 0.000 1.104 61 T CB 0.375 69.271 68.868 0.046 0.000 0.964 61 T HN 0.691 nan 8.240 nan 0.000 0.532 62 D N 2.111 122.535 120.400 0.041 0.000 2.149 62 D HA -0.144 4.496 4.640 0.000 0.000 0.194 62 D C 2.218 178.496 176.300 -0.036 0.000 1.001 62 D CA 1.944 55.950 54.000 0.010 0.000 0.849 62 D CB -0.431 40.375 40.800 0.009 0.000 0.939 62 D HN 0.719 nan 8.370 nan 0.000 0.449 63 S N 0.116 115.784 115.700 -0.053 0.000 2.500 63 S HA -0.091 4.379 4.470 0.000 0.000 0.239 63 S C 1.845 176.326 174.600 -0.199 0.000 0.989 63 S CA 1.088 59.229 58.200 -0.099 0.000 0.951 63 S CB -0.209 62.943 63.200 -0.080 0.000 0.759 63 S HN 0.254 nan 8.310 nan 0.000 0.523 64 V N -3.189 116.582 119.914 -0.238 0.000 3.556 64 V HA 0.419 4.539 4.120 0.000 0.000 0.287 64 V C 0.175 176.083 176.094 -0.311 0.000 1.422 64 V CA -0.764 61.259 62.300 -0.462 0.000 1.038 64 V CB -0.640 30.734 31.823 -0.748 0.000 0.850 64 V HN 0.173 nan 8.190 nan 0.000 0.437 65 K N 2.067 122.351 120.400 -0.193 0.000 2.491 65 K HA 0.386 4.706 4.320 0.000 0.000 0.279 65 K C 1.352 177.826 176.600 -0.210 0.000 1.026 65 K CA 1.133 57.286 56.287 -0.224 0.000 1.070 65 K CB 0.249 32.687 32.500 -0.104 0.000 0.887 65 K HN 0.710 nan 8.250 nan 0.000 0.481 66 G N 2.959 111.602 108.800 -0.261 0.000 2.268 66 G HA2 -0.331 3.629 3.960 0.000 0.000 0.240 66 G HA3 -0.331 3.629 3.960 0.000 0.000 0.240 66 G C 0.971 175.811 174.900 -0.100 0.000 1.010 66 G CA 0.276 45.281 45.100 -0.158 0.000 0.618 66 G HN 0.659 nan 8.290 nan 0.000 0.516 67 R N -1.182 119.266 120.500 -0.086 0.000 2.195 67 R HA 0.381 4.722 4.340 0.000 0.000 0.197 67 R C 0.182 176.675 176.300 0.321 0.000 0.990 67 R CA 0.402 56.539 56.100 0.061 0.000 1.048 67 R CB 0.307 30.614 30.300 0.012 0.000 0.997 67 R HN 0.273 nan 8.270 nan 0.000 0.502 68 F N 0.664 120.538 119.950 -0.127 0.000 2.492 68 F HA 0.419 4.946 4.527 0.000 0.000 0.327 68 F C 0.101 175.850 175.800 -0.085 0.000 1.079 68 F CA -1.201 56.759 58.000 -0.066 0.000 0.967 68 F CB 2.071 41.093 39.000 0.037 0.000 1.169 68 F HN -0.311 nan 8.300 nan 0.000 0.472 69 T N 4.282 118.952 114.554 0.195 0.000 2.879 69 T HA 0.495 4.846 4.350 0.000 0.000 0.290 69 T C -0.726 174.143 174.700 0.281 0.000 0.993 69 T CA -0.398 61.841 62.100 0.232 0.000 0.975 69 T CB 1.543 70.472 68.868 0.102 0.000 0.981 69 T HN 0.515 nan 8.240 nan 0.000 0.439 70 I N 3.564 124.379 120.570 0.408 0.000 2.392 70 I HA 0.709 4.879 4.170 0.000 0.000 0.295 70 I C -0.051 176.205 176.117 0.231 0.000 0.985 70 I CA -0.037 61.436 61.300 0.287 0.000 1.221 70 I CB 0.888 39.044 38.000 0.259 0.000 1.366 70 I HN 0.805 nan 8.210 nan 0.000 0.467 71 S N 5.818 121.663 115.700 0.241 0.000 2.720 71 S HA 0.719 5.190 4.470 0.000 0.000 0.287 71 S C -1.100 173.642 174.600 0.237 0.000 1.168 71 S CA -0.802 57.523 58.200 0.209 0.000 0.832 71 S CB 2.025 65.339 63.200 0.190 0.000 1.166 71 S HN 0.770 nan 8.310 nan 0.000 0.493 72 Q N -0.327 119.585 119.800 0.187 0.000 2.615 72 Q HA 0.662 5.002 4.340 0.000 0.000 0.298 72 Q C -2.110 173.982 176.000 0.153 0.000 1.023 72 Q CA -0.872 55.003 55.803 0.121 0.000 0.768 72 Q CB 1.638 30.378 28.738 0.003 0.000 1.500 72 Q HN 0.570 nan 8.270 nan 0.000 0.441 73 D N -0.471 119.978 120.400 0.082 0.000 2.468 73 D HA 0.176 4.816 4.640 0.000 0.000 0.272 73 D C 0.491 176.789 176.300 -0.003 0.000 1.221 73 D CA 0.259 54.310 54.000 0.085 0.000 0.860 73 D CB 1.089 41.988 40.800 0.165 0.000 1.190 73 D HN 0.738 nan 8.370 nan 0.000 0.509 74 K N 1.411 121.793 120.400 -0.031 0.000 2.089 74 K HA -0.185 4.135 4.320 0.000 0.000 0.210 74 K C 1.958 178.527 176.600 -0.052 0.000 1.048 74 K CA 1.960 58.202 56.287 -0.074 0.000 0.926 74 K CB -0.896 31.547 32.500 -0.095 0.000 0.714 74 K HN 0.475 nan 8.250 nan 0.000 0.448 75 A N 0.641 123.447 122.820 -0.024 0.000 1.940 75 A HA -0.112 4.208 4.320 0.000 0.000 0.219 75 A C 2.285 179.858 177.584 -0.017 0.000 1.176 75 A CA 2.061 54.089 52.037 -0.015 0.000 0.631 75 A CB -0.154 18.846 19.000 -0.001 0.000 0.814 75 A HN 0.431 nan 8.150 nan 0.000 0.446 76 K N -0.258 120.134 120.400 -0.015 0.000 2.372 76 K HA 0.157 4.477 4.320 0.000 0.000 0.200 76 K C 0.083 176.654 176.600 -0.048 0.000 1.022 76 K CA 0.103 56.379 56.287 -0.018 0.000 1.125 76 K CB -0.504 32.001 32.500 0.009 0.000 0.855 76 K HN 0.703 nan 8.250 nan 0.000 0.524 77 N N 1.175 119.835 118.700 -0.068 0.000 2.725 77 N HA -0.157 4.584 4.740 0.000 0.000 0.251 77 N C -0.625 174.807 175.510 -0.130 0.000 1.031 77 N CA 0.922 53.913 53.050 -0.098 0.000 0.720 77 N CB -0.977 37.455 38.487 -0.091 0.000 0.930 77 N HN 0.332 nan 8.380 nan 0.000 0.543 78 M N 0.022 119.526 119.600 -0.159 0.000 2.436 78 M HA 0.668 5.148 4.480 0.000 0.000 0.331 78 M C 0.345 176.420 176.300 -0.374 0.000 1.135 78 M CA -0.763 54.355 55.300 -0.303 0.000 0.987 78 M CB 2.061 34.432 32.600 -0.382 0.000 1.687 78 M HN 0.133 nan 8.290 nan 0.000 0.445 79 A N 2.867 125.430 122.820 -0.428 0.000 2.414 79 A HA 0.855 5.175 4.320 0.000 0.000 0.306 79 A C -1.948 175.525 177.584 -0.185 0.000 1.054 79 A CA -0.493 51.418 52.037 -0.211 0.000 0.724 79 A CB 1.257 20.208 19.000 -0.082 0.000 1.267 79 A HN 0.725 nan 8.150 nan 0.000 0.418 80 Y N 0.410 120.883 120.300 0.289 0.000 2.499 80 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 80 Y C -0.475 175.510 175.900 0.142 0.000 0.987 80 Y CA -0.952 57.285 58.100 0.229 0.000 1.044 80 Y CB 2.260 40.770 38.460 0.083 0.000 1.245 80 Y HN 0.560 nan 8.280 nan 0.000 0.461 81 L N 3.601 124.812 121.223 -0.019 0.000 2.345 81 L HA 0.581 4.921 4.340 0.000 0.000 0.274 81 L C -0.806 175.855 176.870 -0.348 0.000 0.999 81 L CA -0.764 53.864 54.840 -0.354 0.000 0.849 81 L CB 0.756 42.140 42.059 -1.125 0.000 1.220 81 L HN 0.597 nan 8.230 nan 0.000 0.422 82 R N 5.148 125.528 120.500 -0.200 0.000 2.196 82 R HA 0.510 4.850 4.340 0.000 0.000 0.340 82 R C -1.080 175.008 176.300 -0.354 0.000 1.043 82 R CA 0.029 55.993 56.100 -0.225 0.000 0.883 82 R CB 0.319 30.553 30.300 -0.109 0.000 1.078 82 R HN 0.662 nan 8.270 nan 0.000 0.462 83 M N 4.336 123.617 119.600 -0.532 0.000 2.111 83 M HA 0.274 4.754 4.480 0.000 0.000 0.351 83 M C -0.743 175.393 176.300 -0.274 0.000 1.214 83 M CA -0.143 54.701 55.300 -0.759 0.000 1.120 83 M CB 1.232 33.197 32.600 -1.058 0.000 1.443 83 M HN 0.422 nan 8.290 nan 0.000 0.429 84 D N 1.453 121.821 120.400 -0.054 0.000 2.181 84 D HA 0.129 4.769 4.640 0.000 0.000 0.248 84 D C 0.248 176.596 176.300 0.080 0.000 1.020 84 D CA 0.012 54.013 54.000 0.003 0.000 0.891 84 D CB 1.856 42.659 40.800 0.005 0.000 1.187 84 D HN 0.675 nan 8.370 nan 0.000 0.443 85 S N 0.578 116.301 115.700 0.038 0.000 3.550 85 S HA -0.172 4.298 4.470 0.000 0.000 0.372 85 S C 0.264 174.918 174.600 0.090 0.000 0.966 85 S CA 0.130 58.358 58.200 0.047 0.000 1.229 85 S CB -1.601 61.619 63.200 0.033 0.000 0.917 85 S HN 0.424 nan 8.310 nan 0.000 0.496 86 V N -0.440 119.533 119.914 0.099 0.000 3.139 86 V HA 0.500 4.620 4.120 0.000 0.000 0.307 86 V C 0.519 176.670 176.094 0.094 0.000 1.095 86 V CA 0.042 62.431 62.300 0.149 0.000 1.160 86 V CB 0.647 32.525 31.823 0.092 0.000 1.003 86 V HN 0.575 nan 8.190 nan 0.000 0.489 87 K N 1.687 122.150 120.400 0.105 0.000 2.395 87 K HA 0.471 4.791 4.320 0.000 0.000 0.247 87 K C 1.232 177.874 176.600 0.070 0.000 0.973 87 K CA -0.024 56.300 56.287 0.063 0.000 0.828 87 K CB 2.037 34.559 32.500 0.037 0.000 1.272 87 K HN 0.837 nan 8.250 nan 0.000 0.439 88 S N 0.221 115.951 115.700 0.049 0.000 2.419 88 S HA -0.237 4.234 4.470 0.000 0.000 0.235 88 S C 1.516 176.153 174.600 0.061 0.000 1.019 88 S CA 1.740 59.971 58.200 0.050 0.000 0.982 88 S CB -0.480 62.741 63.200 0.034 0.000 0.789 88 S HN 0.799 nan 8.310 nan 0.000 0.490 89 E N 1.310 121.543 120.200 0.055 0.000 2.338 89 E HA -0.162 4.188 4.350 0.000 0.000 0.197 89 E C 0.612 177.267 176.600 0.092 0.000 1.007 89 E CA 1.123 57.555 56.400 0.054 0.000 0.849 89 E CB -0.412 29.304 29.700 0.028 0.000 0.774 89 E HN 0.470 nan 8.360 nan 0.000 0.506 90 D N 1.366 121.852 120.400 0.143 0.000 2.363 90 D HA -0.018 4.622 4.640 0.000 0.000 0.220 90 D C 0.028 176.509 176.300 0.303 0.000 0.994 90 D CA 0.517 54.679 54.000 0.270 0.000 0.890 90 D CB -0.042 40.985 40.800 0.378 0.000 0.906 90 D HN 0.063 nan 8.370 nan 0.000 0.530 91 T N 1.437 116.103 114.554 0.188 0.000 2.867 91 T HA 0.409 4.759 4.350 0.000 0.000 0.297 91 T C 0.301 175.101 174.700 0.167 0.000 0.989 91 T CA 0.173 62.377 62.100 0.173 0.000 1.159 91 T CB 0.736 69.665 68.868 0.102 0.000 0.928 91 T HN 0.206 nan 8.240 nan 0.000 0.538 92 A N 3.654 126.606 122.820 0.220 0.000 2.415 92 A HA 0.529 4.849 4.320 0.000 0.000 0.294 92 A C -1.468 176.220 177.584 0.173 0.000 1.019 92 A CA -0.937 51.164 52.037 0.107 0.000 0.603 92 A CB 0.533 19.491 19.000 -0.069 0.000 1.382 92 A HN 0.693 nan 8.150 nan 0.000 0.483 93 I N 1.344 121.957 120.570 0.072 0.000 2.325 93 I HA 0.337 4.507 4.170 0.000 0.000 0.291 93 I C -1.104 175.080 176.117 0.110 0.000 1.019 93 I CA -0.194 61.192 61.300 0.144 0.000 1.302 93 I CB 0.631 38.683 38.000 0.086 0.000 1.401 93 I HN 0.537 nan 8.210 nan 0.000 0.485 94 Y N 4.503 124.923 120.300 0.200 0.000 2.320 94 Y HA 0.374 4.924 4.550 0.000 0.000 0.334 94 Y C 0.522 176.695 175.900 0.455 0.000 1.055 94 Y CA -0.408 57.893 58.100 0.335 0.000 1.143 94 Y CB 1.607 40.220 38.460 0.255 0.000 1.193 94 Y HN 0.402 nan 8.280 nan 0.000 0.477 95 T N 2.607 117.498 114.554 0.562 0.000 2.861 95 T HA 0.284 4.634 4.350 0.000 0.000 0.287 95 T C -1.008 173.865 174.700 0.288 0.000 1.003 95 T CA -0.624 61.720 62.100 0.406 0.000 0.977 95 T CB 1.235 70.280 68.868 0.295 0.000 0.996 95 T HN 0.751 nan 8.240 nan 0.000 0.448 96 c N 2.875 121.417 118.600 -0.097 0.000 2.388 96 c HA 0.873 5.443 4.570 0.000 0.000 0.362 96 c C 0.859 174.816 174.090 -0.221 0.000 1.266 96 c CA 0.071 56.097 56.329 -0.506 0.000 2.028 96 c CB -0.886 41.146 42.510 -0.797 0.000 2.440 96 c HN 1.053 nan 8.230 nan 0.000 0.547 97 G N 2.878 111.439 108.800 -0.398 0.000 2.574 97 G HA2 0.891 4.851 3.960 0.000 0.000 0.299 97 G HA3 0.891 4.851 3.960 0.000 0.000 0.299 97 G C -1.302 173.393 174.900 -0.343 0.000 1.298 97 G CA 0.101 44.751 45.100 -0.749 0.000 0.952 97 G HN 1.489 nan 8.290 nan 0.000 0.477 98 A N -0.116 122.638 122.820 -0.111 0.000 2.609 98 A HA 0.978 5.298 4.320 0.000 0.000 0.291 98 A C -0.303 177.427 177.584 0.243 0.000 1.096 98 A CA -0.039 52.101 52.037 0.172 0.000 0.684 98 A CB 1.711 20.733 19.000 0.037 0.000 1.282 98 A HN 1.907 nan 8.150 nan 0.000 0.412 99 T N -1.794 112.883 114.554 0.205 0.000 2.900 99 T HA 0.678 5.028 4.350 0.000 0.000 0.303 99 T C -0.331 174.488 174.700 0.198 0.000 1.142 99 T CA -0.729 61.451 62.100 0.133 0.000 1.007 99 T CB 1.764 70.563 68.868 -0.114 0.000 1.156 99 T HN 0.576 nan 8.240 nan 0.000 0.490 100 R N 0.153 120.787 120.500 0.224 0.000 2.586 100 R HA 0.384 4.724 4.340 0.000 0.000 0.336 100 R C -0.377 176.017 176.300 0.157 0.000 1.060 100 R CA -0.494 55.714 56.100 0.180 0.000 1.079 100 R CB 0.641 31.048 30.300 0.178 0.000 1.317 100 R HN 0.413 nan 8.270 nan 0.000 0.568 101 K N -0.157 120.334 120.400 0.152 0.000 2.477 101 K HA 0.220 4.541 4.320 0.000 0.000 0.255 101 K C -1.401 175.332 176.600 0.222 0.000 0.952 101 K CA -1.067 55.311 56.287 0.152 0.000 0.826 101 K CB 1.939 34.483 32.500 0.075 0.000 1.331 101 K HN 0.099 nan 8.250 nan 0.000 0.437 102 Y N 0.668 121.059 120.300 0.151 0.000 2.480 102 Y HA 0.391 4.941 4.550 0.000 0.000 0.338 102 Y C -0.133 175.851 175.900 0.139 0.000 1.220 102 Y CA 0.116 58.340 58.100 0.207 0.000 1.430 102 Y CB 0.658 39.188 38.460 0.117 0.000 1.311 102 Y HN 0.321 nan 8.280 nan 0.000 0.575 103 V N 7.502 127.039 119.914 -0.629 0.000 2.638 103 V HA 0.335 4.455 4.120 0.000 0.000 0.306 103 V C -2.340 173.315 176.094 -0.730 0.000 1.052 103 V CA -2.219 59.759 62.300 -0.538 0.000 0.885 103 V CB 1.856 33.276 31.823 -0.671 0.000 0.999 103 V HN 0.709 nan 8.190 nan 0.000 0.424 104 P HA 0.075 nan 4.420 nan 0.000 0.266 104 P C 1.066 178.175 177.300 -0.319 0.000 1.195 104 P CA 0.175 63.183 63.100 -0.153 0.000 0.768 104 P CB 0.750 32.466 31.700 0.026 0.000 0.838 105 V N 4.394 124.133 119.914 -0.292 0.000 2.380 105 V HA -0.299 3.821 4.120 0.000 0.000 0.251 105 V C 2.387 178.211 176.094 -0.450 0.000 1.063 105 V CA 2.334 64.367 62.300 -0.444 0.000 1.055 105 V CB -1.128 30.492 31.823 -0.337 0.000 0.657 105 V HN 0.683 nan 8.190 nan 0.000 0.455 106 R N -0.337 119.885 120.500 -0.463 0.000 2.249 106 R HA -0.137 4.203 4.340 0.000 0.000 0.230 106 R C 1.436 177.383 176.300 -0.587 0.000 1.121 106 R CA 1.847 57.608 56.100 -0.566 0.000 0.997 106 R CB -0.450 29.394 30.300 -0.760 0.000 0.867 106 R HN 0.483 nan 8.270 nan 0.000 0.465 107 F N 0.121 119.966 119.950 -0.175 0.000 2.654 107 F HA 0.481 5.008 4.527 0.000 0.000 0.303 107 F C 1.833 177.520 175.800 -0.189 0.000 1.099 107 F CA -0.679 57.234 58.000 -0.144 0.000 1.270 107 F CB 0.585 39.500 39.000 -0.141 0.000 1.024 107 F HN 0.052 nan 8.300 nan 0.000 0.548 108 A N -0.127 122.574 122.820 -0.198 0.000 2.172 108 A HA 0.038 4.358 4.320 0.000 0.000 0.216 108 A C 1.745 179.357 177.584 0.046 0.000 1.154 108 A CA 1.156 53.017 52.037 -0.294 0.000 0.701 108 A CB -0.575 18.079 19.000 -0.576 0.000 0.789 108 A HN 0.433 nan 8.150 nan 0.000 0.465 109 L N -0.207 121.057 121.223 0.068 0.000 2.769 109 L HA 0.191 4.531 4.340 0.000 0.000 0.240 109 L C -0.832 176.190 176.870 0.254 0.000 1.163 109 L CA -0.347 54.524 54.840 0.052 0.000 0.962 109 L CB 0.247 42.302 42.059 -0.008 0.000 1.258 109 L HN 0.102 nan 8.230 nan 0.000 0.513 110 D N 0.426 121.058 120.400 0.387 0.000 2.232 110 D HA 0.220 4.861 4.640 0.000 0.000 0.242 110 D C 1.211 177.851 176.300 0.567 0.000 1.093 110 D CA 0.107 54.352 54.000 0.408 0.000 0.845 110 D CB 1.804 42.760 40.800 0.259 0.000 1.124 110 D HN 0.047 nan 8.370 nan 0.000 0.467 111 Q N 1.613 121.700 119.800 0.477 0.000 2.152 111 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 111 Q C 1.900 178.078 176.000 0.296 0.000 0.985 111 Q CA 2.234 58.154 55.803 0.194 0.000 0.863 111 Q CB -0.953 27.741 28.738 -0.074 0.000 0.904 111 Q HN 0.588 nan 8.270 nan 0.000 0.422 112 S N -0.647 115.156 115.700 0.172 0.000 2.507 112 S HA -0.033 4.437 4.470 0.000 0.000 0.235 112 S C 1.883 176.505 174.600 0.038 0.000 0.988 112 S CA 1.141 59.391 58.200 0.083 0.000 0.944 112 S CB -0.118 63.081 63.200 -0.002 0.000 0.762 112 S HN 0.550 nan 8.310 nan 0.000 0.526 113 S N 0.190 115.931 115.700 0.068 0.000 2.562 113 S HA 0.254 4.724 4.470 0.000 0.000 0.221 113 S C -0.438 173.890 174.600 -0.453 0.000 0.975 113 S CA -0.068 58.019 58.200 -0.189 0.000 0.918 113 S CB -0.195 62.857 63.200 -0.248 0.000 0.772 113 S HN 0.624 nan 8.310 nan 0.000 0.531 114 Y N 1.386 121.623 120.300 -0.106 0.000 2.360 114 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 114 Y C 0.729 176.454 175.900 -0.292 0.000 1.039 114 Y CA -1.278 56.644 58.100 -0.297 0.000 1.109 114 Y CB 0.879 38.917 38.460 -0.703 0.000 1.201 114 Y HN -0.014 nan 8.280 nan 0.000 0.458 115 D N 1.157 121.360 120.400 -0.327 0.000 2.392 115 D HA 0.027 4.667 4.640 0.000 0.000 0.206 115 D C -0.726 175.131 176.300 -0.739 0.000 1.046 115 D CA 0.807 54.505 54.000 -0.502 0.000 0.865 115 D CB 0.400 40.788 40.800 -0.686 0.000 0.969 115 D HN 0.422 nan 8.370 nan 0.000 0.509 116 Y N -0.943 119.182 120.300 -0.291 0.000 2.425 116 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 116 Y C -0.759 174.833 175.900 -0.513 0.000 0.969 116 Y CA -1.219 56.742 58.100 -0.233 0.000 1.052 116 Y CB 1.544 39.919 38.460 -0.142 0.000 1.215 116 Y HN -0.269 nan 8.280 nan 0.000 0.451 117 W N 0.556 121.915 121.300 0.099 0.000 3.032 117 W HA 0.686 5.346 4.660 0.000 0.000 0.335 117 W C 0.247 176.766 176.519 -0.000 0.000 1.154 117 W CA -1.041 56.305 57.345 0.003 0.000 1.204 117 W CB 1.684 31.112 29.460 -0.053 0.000 1.416 117 W HN 0.713 nan 8.180 nan 0.000 0.521 118 G N 0.129 109.070 108.800 0.235 0.000 2.510 118 G HA2 0.262 4.222 3.960 0.000 0.000 0.280 118 G HA3 0.262 4.222 3.960 0.000 0.000 0.280 118 G C 0.074 175.065 174.900 0.151 0.000 1.386 118 G CA -0.347 44.831 45.100 0.130 0.000 1.047 118 G HN 0.589 nan 8.290 nan 0.000 0.527 119 Q N -0.975 118.892 119.800 0.113 0.000 2.352 119 Q HA 0.337 4.677 4.340 0.000 0.000 0.212 119 Q C 0.872 176.934 176.000 0.103 0.000 0.888 119 Q CA 0.436 56.294 55.803 0.092 0.000 0.934 119 Q CB 0.936 29.718 28.738 0.072 0.000 1.093 119 Q HN 0.995 nan 8.270 nan 0.000 0.523 120 G N 0.969 109.858 108.800 0.148 0.000 2.675 120 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 120 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 120 G C -0.793 174.223 174.900 0.194 0.000 1.215 120 G CA -0.297 44.919 45.100 0.192 0.000 0.777 120 G HN 0.008 nan 8.290 nan 0.000 0.638 121 T N 0.014 114.721 114.554 0.254 0.000 2.886 121 T HA 0.598 4.949 4.350 0.000 0.000 0.292 121 T C -0.130 174.695 174.700 0.210 0.000 1.012 121 T CA -0.220 62.002 62.100 0.203 0.000 0.982 121 T CB 1.741 70.730 68.868 0.201 0.000 1.018 121 T HN 1.026 nan 8.240 nan 0.000 0.451 122 Q N 2.898 122.784 119.800 0.144 0.000 2.286 122 Q HA 0.582 4.922 4.340 0.000 0.000 0.257 122 Q C -1.387 174.680 176.000 0.112 0.000 0.941 122 Q CA -0.214 55.673 55.803 0.140 0.000 0.912 122 Q CB 0.966 29.760 28.738 0.093 0.000 1.192 122 Q HN 0.493 nan 8.270 nan 0.000 0.410 123 V N 4.297 124.304 119.914 0.154 0.000 2.444 123 V HA 0.491 4.612 4.120 0.000 0.000 0.294 123 V C -0.747 175.406 176.094 0.098 0.000 1.022 123 V CA -0.639 61.702 62.300 0.068 0.000 0.850 123 V CB 2.103 33.901 31.823 -0.041 0.000 0.992 123 V HN 0.899 nan 8.190 nan 0.000 0.426 124 T N 4.742 119.326 114.554 0.049 0.000 2.815 124 T HA 0.606 4.956 4.350 0.000 0.000 0.289 124 T C -0.096 174.625 174.700 0.035 0.000 1.000 124 T CA -0.282 61.849 62.100 0.052 0.000 0.958 124 T CB 1.561 70.453 68.868 0.039 0.000 0.944 124 T HN 0.312 nan 8.240 nan 0.000 0.442 125 V N 0.000 119.943 119.914 0.048 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.322 62.300 0.038 0.000 1.235 125 V CB 0.000 31.856 31.823 0.056 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556