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 2p4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQAGGSLRL ScAASGYPWT YIYMGWFRQA PGKEREGVAA DATA SEQUENCE MDSGGGGTLY ADSVKGRFTI SRDKGKNTVY LQMDSLKPED TATYYcAAGG DATA SEQUENCE DALVATRYGR WGQGTQVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.057 176.000 0.095 0.000 1.003 1 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 1 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 2 V N 1.142 121.123 119.914 0.110 0.000 2.547 2 V HA 0.350 4.471 4.120 0.002 0.000 0.299 2 V C -0.762 175.378 176.094 0.076 0.000 1.040 2 V CA -0.448 61.923 62.300 0.119 0.000 0.913 2 V CB 1.615 33.545 31.823 0.179 0.000 0.992 2 V HN 0.496 nan 8.190 nan 0.000 0.449 3 Q N 3.917 123.757 119.800 0.067 0.000 2.322 3 Q HA 0.577 4.918 4.340 0.002 0.000 0.265 3 Q C -1.205 174.812 176.000 0.028 0.000 0.985 3 Q CA -0.471 55.360 55.803 0.046 0.000 0.849 3 Q CB 2.319 31.084 28.738 0.046 0.000 1.274 3 Q HN 0.593 nan 8.270 nan 0.000 0.449 4 L N 3.277 124.502 121.223 0.002 0.000 2.287 4 L HA 0.338 4.679 4.340 0.002 0.000 0.280 4 L C -0.532 176.334 176.870 -0.006 0.000 1.055 4 L CA -0.752 54.065 54.840 -0.038 0.000 0.863 4 L CB 0.649 42.640 42.059 -0.113 0.000 1.245 4 L HN 0.345 nan 8.230 nan 0.000 0.432 5 V N 3.446 123.366 119.914 0.010 0.000 2.415 5 V HA 0.088 4.209 4.120 0.002 0.000 0.267 5 V C 0.451 176.576 176.094 0.051 0.000 1.042 5 V CA -0.191 62.131 62.300 0.036 0.000 1.000 5 V CB 0.717 32.564 31.823 0.041 0.000 1.015 5 V HN 0.699 nan 8.190 nan 0.000 0.478 6 E N 3.292 123.542 120.200 0.083 0.000 2.202 6 E HA 0.746 5.098 4.350 0.002 0.000 0.272 6 E C -0.362 176.317 176.600 0.132 0.000 0.951 6 E CA -0.450 56.041 56.400 0.153 0.000 0.813 6 E CB 1.987 31.809 29.700 0.204 0.000 1.151 6 E HN 0.803 nan 8.360 nan 0.000 0.398 7 S N -0.287 115.500 115.700 0.144 0.000 2.625 7 S HA 0.759 5.230 4.470 0.002 0.000 0.271 7 S C 0.462 175.087 174.600 0.042 0.000 1.161 7 S CA -0.298 57.950 58.200 0.081 0.000 0.820 7 S CB 1.730 64.972 63.200 0.071 0.000 1.137 7 S HN 0.849 nan 8.310 nan 0.000 0.470 8 G N -0.478 108.318 108.800 -0.007 0.000 2.211 8 G HA2 0.086 4.048 3.960 0.002 0.000 0.201 8 G HA3 0.086 4.048 3.960 0.002 0.000 0.201 8 G C 0.617 175.449 174.900 -0.114 0.000 0.997 8 G CA 0.033 45.094 45.100 -0.064 0.000 0.652 8 G HN 1.486 nan 8.290 nan 0.000 0.500 9 G N -0.262 108.481 108.800 -0.095 0.000 2.667 9 G HA2 0.712 4.673 3.960 0.002 0.000 0.250 9 G HA3 0.712 4.673 3.960 0.002 0.000 0.250 9 G C 0.616 175.465 174.900 -0.084 0.000 1.212 9 G CA 0.858 45.890 45.100 -0.113 0.000 0.874 9 G HN 1.605 nan 8.290 nan 0.000 0.561 10 G N -1.450 107.301 108.800 -0.081 0.000 2.364 10 G HA2 0.513 4.474 3.960 0.002 0.000 0.286 10 G HA3 0.513 4.474 3.960 0.002 0.000 0.286 10 G C -2.020 172.853 174.900 -0.046 0.000 1.241 10 G CA -0.411 44.655 45.100 -0.056 0.000 0.887 10 G HN 1.298 nan 8.290 nan 0.000 0.484 11 L N 1.030 122.232 121.223 -0.036 0.000 2.372 11 L HA 0.837 5.179 4.340 0.002 0.000 0.274 11 L C -0.091 176.763 176.870 -0.027 0.000 0.988 11 L CA -0.961 53.865 54.840 -0.024 0.000 0.833 11 L CB 1.264 43.316 42.059 -0.013 0.000 1.236 11 L HN 1.335 nan 8.230 nan 0.000 0.410 12 V N 1.871 121.770 119.914 -0.026 0.000 3.167 12 V HA 0.722 4.844 4.120 0.002 0.000 0.310 12 V C -0.847 175.240 176.094 -0.012 0.000 1.207 12 V CA -0.791 61.494 62.300 -0.025 0.000 1.059 12 V CB 2.000 33.799 31.823 -0.039 0.000 1.079 12 V HN 0.743 nan 8.190 nan 0.000 0.446 13 Q N 1.123 120.917 119.800 -0.009 0.000 2.193 13 Q HA 0.703 5.045 4.340 0.002 0.000 0.246 13 Q C 0.274 176.275 176.000 0.002 0.000 0.959 13 Q CA -0.166 55.636 55.803 -0.002 0.000 0.904 13 Q CB 1.588 30.324 28.738 -0.003 0.000 1.238 13 Q HN 1.304 nan 8.270 nan 0.000 0.469 14 A N 0.009 122.834 122.820 0.008 0.000 2.540 14 A HA 0.394 4.715 4.320 0.002 0.000 0.239 14 A C 1.180 178.770 177.584 0.009 0.000 1.061 14 A CA 1.062 53.107 52.037 0.013 0.000 0.758 14 A CB -0.686 18.323 19.000 0.014 0.000 0.991 14 A HN 1.012 nan 8.150 nan 0.000 0.502 15 G N 1.429 110.237 108.800 0.013 0.000 2.213 15 G HA2 -0.019 3.943 3.960 0.002 0.000 0.236 15 G HA3 -0.019 3.943 3.960 0.002 0.000 0.236 15 G C 0.999 175.899 174.900 0.001 0.000 0.991 15 G CA 0.502 45.607 45.100 0.008 0.000 0.629 15 G HN 1.926 nan 8.290 nan 0.000 0.517 16 G N -0.341 108.456 108.800 -0.006 0.000 2.588 16 G HA2 0.605 4.566 3.960 0.002 0.000 0.278 16 G HA3 0.605 4.566 3.960 0.002 0.000 0.278 16 G C 0.006 174.885 174.900 -0.035 0.000 1.307 16 G CA 0.793 45.880 45.100 -0.022 0.000 1.016 16 G HN 1.030 nan 8.290 nan 0.000 0.503 17 S N -1.557 114.108 115.700 -0.059 0.000 2.599 17 S HA 0.740 5.211 4.470 0.002 0.000 0.287 17 S C -1.332 173.190 174.600 -0.130 0.000 1.105 17 S CA -0.409 57.734 58.200 -0.095 0.000 0.899 17 S CB 1.918 65.069 63.200 -0.082 0.000 1.100 17 S HN 0.443 nan 8.310 nan 0.000 0.482 18 L N 1.377 122.483 121.223 -0.196 0.000 2.469 18 L HA 0.625 4.966 4.340 0.002 0.000 0.256 18 L C -0.948 175.761 176.870 -0.268 0.000 1.006 18 L CA -0.396 54.311 54.840 -0.222 0.000 0.832 18 L CB 2.120 44.015 42.059 -0.273 0.000 1.421 18 L HN 0.740 nan 8.230 nan 0.000 0.410 19 R N 2.437 122.795 120.500 -0.236 0.000 2.502 19 R HA 0.727 5.068 4.340 0.002 0.000 0.300 19 R C -1.826 174.326 176.300 -0.247 0.000 0.984 19 R CA -0.555 55.405 56.100 -0.233 0.000 0.882 19 R CB 1.063 31.281 30.300 -0.136 0.000 1.180 19 R HN 0.640 nan 8.270 nan 0.000 0.444 20 L N 2.674 123.664 121.223 -0.389 0.000 2.325 20 L HA 0.519 4.860 4.340 0.002 0.000 0.279 20 L C -0.184 176.619 176.870 -0.112 0.000 1.054 20 L CA -0.739 53.846 54.840 -0.425 0.000 0.804 20 L CB 1.977 43.411 42.059 -1.041 0.000 1.200 20 L HN 0.621 nan 8.230 nan 0.000 0.436 21 S N 0.992 116.790 115.700 0.162 0.000 2.542 21 S HA 0.590 5.062 4.470 0.002 0.000 0.293 21 S C -1.178 173.624 174.600 0.337 0.000 1.089 21 S CA -0.575 57.823 58.200 0.330 0.000 0.961 21 S CB 2.157 65.558 63.200 0.336 0.000 1.062 21 S HN 0.729 nan 8.310 nan 0.000 0.483 22 c N 2.620 121.280 118.600 0.099 0.000 2.608 22 c HA 0.883 5.454 4.570 0.002 0.000 0.325 22 c C -0.905 173.095 174.090 -0.151 0.000 1.147 22 c CA -0.210 56.099 56.329 -0.034 0.000 1.359 22 c CB -0.028 42.320 42.510 -0.270 0.000 1.912 22 c HN 1.031 nan 8.230 nan 0.000 0.466 23 A N 4.042 126.820 122.820 -0.069 0.000 2.374 23 A HA 0.881 5.202 4.320 0.002 0.000 0.305 23 A C -0.283 177.293 177.584 -0.014 0.000 1.053 23 A CA 0.079 52.092 52.037 -0.041 0.000 0.726 23 A CB 1.205 20.215 19.000 0.016 0.000 1.229 23 A HN 2.064 nan 8.150 nan 0.000 0.431 24 A N 1.547 124.377 122.820 0.016 0.000 2.328 24 A HA 0.672 4.993 4.320 0.002 0.000 0.284 24 A C 0.409 178.055 177.584 0.104 0.000 1.160 24 A CA 0.049 52.130 52.037 0.073 0.000 0.818 24 A CB 0.436 19.549 19.000 0.189 0.000 1.087 24 A HN 1.461 nan 8.150 nan 0.000 0.504 25 S N 1.507 117.263 115.700 0.094 0.000 2.472 25 S HA 0.586 5.057 4.470 0.002 0.000 0.303 25 S C 0.887 175.542 174.600 0.093 0.000 1.099 25 S CA 0.557 58.803 58.200 0.077 0.000 1.077 25 S CB 0.800 64.031 63.200 0.052 0.000 1.031 25 S HN 2.475 nan 8.310 nan 0.000 0.487 26 G N 2.597 111.435 108.800 0.062 0.000 2.143 26 G HA2 -0.251 3.710 3.960 0.002 0.000 0.249 26 G HA3 -0.251 3.710 3.960 0.002 0.000 0.249 26 G C -0.325 174.615 174.900 0.067 0.000 0.981 26 G CA 0.419 45.542 45.100 0.039 0.000 0.665 26 G HN 0.906 nan 8.290 nan 0.000 0.528 27 Y N 1.759 122.019 120.300 -0.067 0.000 2.350 27 Y HA 0.562 5.113 4.550 0.002 0.000 0.340 27 Y C -1.065 174.653 175.900 -0.304 0.000 1.006 27 Y CA -2.238 55.777 58.100 -0.142 0.000 1.166 27 Y CB 1.674 40.032 38.460 -0.169 0.000 1.168 27 Y HN 0.001 nan 8.280 nan 0.000 0.502 28 P HA -0.043 nan 4.420 nan 0.000 0.233 28 P C -0.232 176.258 177.300 -1.350 0.000 1.167 28 P CA 1.079 63.440 63.100 -1.231 0.000 0.770 28 P CB 0.308 30.920 31.700 -1.813 0.000 0.837 29 W N -1.116 119.609 121.300 -0.960 0.000 3.630 29 W HA 0.401 5.062 4.660 0.003 0.000 0.433 29 W C -0.304 175.983 176.519 -0.387 0.000 1.279 29 W CA -0.278 56.692 57.345 -0.625 0.000 0.929 29 W CB -0.383 28.718 29.460 -0.598 0.000 2.266 29 W HN -0.471 nan 8.180 nan 0.000 0.658 30 T N 1.188 115.816 114.554 0.124 0.000 2.792 30 T HA 0.332 4.683 4.350 0.002 0.000 0.280 30 T C -1.093 173.727 174.700 0.200 0.000 0.990 30 T CA -0.410 61.772 62.100 0.136 0.000 0.960 30 T CB 0.596 69.522 68.868 0.096 0.000 0.939 30 T HN -0.045 nan 8.240 nan 0.000 0.439 31 Y N 2.892 123.362 120.300 0.283 0.000 2.605 31 Y HA 0.158 4.709 4.550 0.002 0.000 0.336 31 Y C 1.648 177.590 175.900 0.070 0.000 1.111 31 Y CA -0.806 57.361 58.100 0.112 0.000 1.422 31 Y CB -0.417 38.021 38.460 -0.037 0.000 1.193 31 Y HN 0.631 nan 8.280 nan 0.000 0.526 32 I N 2.044 122.745 120.570 0.218 0.000 2.179 32 I HA -0.275 3.897 4.170 0.002 0.000 0.242 32 I C 0.152 176.319 176.117 0.082 0.000 1.088 32 I CA 1.359 62.744 61.300 0.142 0.000 1.357 32 I CB -0.134 37.967 38.000 0.169 0.000 1.051 32 I HN 0.452 nan 8.210 nan 0.000 0.409 33 Y N 0.124 120.457 120.300 0.055 0.000 2.377 33 Y HA 0.576 5.127 4.550 0.002 0.000 0.339 33 Y C 0.016 175.974 175.900 0.096 0.000 1.011 33 Y CA -0.584 57.553 58.100 0.062 0.000 1.093 33 Y CB 1.440 39.918 38.460 0.030 0.000 1.201 33 Y HN -0.112 nan 8.280 nan 0.000 0.455 34 M N 2.150 121.829 119.600 0.132 0.000 2.572 34 M HA 0.756 5.238 4.480 0.002 0.000 0.299 34 M C -0.175 176.116 176.300 -0.015 0.000 1.205 34 M CA -0.629 54.687 55.300 0.027 0.000 0.876 34 M CB 2.751 35.275 32.600 -0.127 0.000 1.728 34 M HN 0.805 nan 8.290 nan 0.000 0.458 35 G N 0.405 109.062 108.800 -0.239 0.000 2.619 35 G HA2 0.672 4.633 3.960 0.002 0.000 0.305 35 G HA3 0.672 4.633 3.960 0.002 0.000 0.305 35 G C -2.794 171.810 174.900 -0.494 0.000 1.330 35 G CA -0.631 44.310 45.100 -0.264 0.000 0.789 35 G HN 0.687 nan 8.290 nan 0.000 0.487 36 W N -0.522 120.715 121.300 -0.105 0.000 2.656 36 W HA 0.757 5.418 4.660 0.000 0.000 0.327 36 W C -1.132 175.347 176.519 -0.068 0.000 1.041 36 W CA -0.567 56.804 57.345 0.044 0.000 1.229 36 W CB 2.140 31.672 29.460 0.121 0.000 1.397 36 W HN 0.323 nan 8.180 nan 0.000 0.479 37 F N 2.087 122.232 119.950 0.326 0.000 2.598 37 F HA 0.694 5.221 4.527 0.001 0.000 0.327 37 F C 0.274 176.222 175.800 0.246 0.000 1.057 37 F CA -1.386 56.776 58.000 0.270 0.000 0.957 37 F CB 1.932 41.136 39.000 0.340 0.000 1.278 37 F HN 0.243 nan 8.300 nan 0.000 0.484 38 R N 0.948 121.587 120.500 0.232 0.000 2.774 38 R HA 0.679 5.020 4.340 0.002 0.000 0.272 38 R C -1.947 174.399 176.300 0.078 0.000 1.000 38 R CA -1.042 55.015 56.100 -0.071 0.000 0.906 38 R CB 2.332 32.157 30.300 -0.793 0.000 1.227 38 R HN 0.706 nan 8.270 nan 0.000 0.468 39 Q N 1.698 121.553 119.800 0.091 0.000 2.275 39 Q HA 0.559 4.900 4.340 0.002 0.000 0.266 39 Q C -1.583 174.450 176.000 0.055 0.000 1.002 39 Q CA -0.534 55.330 55.803 0.102 0.000 0.761 39 Q CB 2.319 31.162 28.738 0.176 0.000 1.255 39 Q HN 0.832 nan 8.270 nan 0.000 0.446 40 A N 4.453 127.291 122.820 0.031 0.000 2.286 40 A HA 0.709 5.030 4.320 0.002 0.000 0.286 40 A C -2.390 175.216 177.584 0.036 0.000 1.097 40 A CA -1.555 50.502 52.037 0.033 0.000 0.821 40 A CB 0.102 19.120 19.000 0.030 0.000 1.076 40 A HN 0.623 nan 8.150 nan 0.000 0.490 41 P HA 0.217 nan 4.420 nan 0.000 0.258 41 P C 0.978 178.291 177.300 0.021 0.000 1.187 41 P CA 2.026 65.143 63.100 0.029 0.000 0.767 41 P CB 0.351 32.068 31.700 0.028 0.000 0.770 42 G N 2.554 111.363 108.800 0.015 0.000 2.253 42 G HA2 -0.251 3.710 3.960 0.002 0.000 0.251 42 G HA3 -0.251 3.710 3.960 0.002 0.000 0.251 42 G C 0.193 175.098 174.900 0.008 0.000 0.998 42 G CA -0.089 45.016 45.100 0.009 0.000 0.621 42 G HN 0.530 nan 8.290 nan 0.000 0.524 43 K N 0.638 121.045 120.400 0.012 0.000 2.123 43 K HA 0.524 4.845 4.320 0.002 0.000 0.248 43 K C 0.132 176.736 176.600 0.007 0.000 0.969 43 K CA -0.705 55.589 56.287 0.011 0.000 0.882 43 K CB 1.650 34.159 32.500 0.016 0.000 1.080 43 K HN 0.277 nan 8.250 nan 0.000 0.441 44 E N 1.613 121.817 120.200 0.006 0.000 2.398 44 E HA -0.023 4.328 4.350 0.002 0.000 0.263 44 E C -0.332 176.277 176.600 0.016 0.000 1.046 44 E CA -0.217 56.183 56.400 0.000 0.000 0.908 44 E CB 0.809 30.512 29.700 0.004 0.000 0.963 44 E HN 0.258 nan 8.360 nan 0.000 0.431 45 R N 2.130 122.632 120.500 0.003 0.000 2.643 45 R HA 0.016 4.357 4.340 0.002 0.000 0.270 45 R C -0.500 175.876 176.300 0.127 0.000 1.061 45 R CA 0.268 56.395 56.100 0.045 0.000 1.107 45 R CB 0.448 30.715 30.300 -0.054 0.000 0.999 45 R HN 0.675 nan 8.270 nan 0.000 0.460 46 E N 1.993 122.316 120.200 0.206 0.000 2.356 46 E HA 0.354 4.705 4.350 0.002 0.000 0.275 46 E C -0.886 175.836 176.600 0.204 0.000 0.904 46 E CA -1.207 55.313 56.400 0.200 0.000 0.757 46 E CB 1.406 31.157 29.700 0.085 0.000 1.232 46 E HN 0.669 nan 8.360 nan 0.000 0.442 47 G N 0.965 109.771 108.800 0.010 0.000 2.398 47 G HA2 0.295 4.256 3.960 0.002 0.000 0.246 47 G HA3 0.295 4.256 3.960 0.002 0.000 0.246 47 G C 0.313 175.042 174.900 -0.284 0.000 1.289 47 G CA -0.344 44.381 45.100 -0.624 0.000 0.869 47 G HN 0.339 nan 8.290 nan 0.000 0.543 48 V N 2.055 121.818 119.914 -0.251 0.000 2.743 48 V HA 0.572 4.694 4.120 0.002 0.000 0.237 48 V C 1.261 177.410 176.094 0.092 0.000 1.113 48 V CA 1.614 63.949 62.300 0.057 0.000 1.141 48 V CB -0.241 31.759 31.823 0.294 0.000 0.873 48 V HN 1.099 nan 8.190 nan 0.000 0.486 49 A N -0.888 121.943 122.820 0.019 0.000 2.605 49 A HA 0.908 5.229 4.320 0.002 0.000 0.294 49 A C -1.174 176.371 177.584 -0.066 0.000 1.062 49 A CA 0.154 52.163 52.037 -0.048 0.000 0.682 49 A CB 1.505 20.539 19.000 0.057 0.000 1.278 49 A HN 0.890 nan 8.150 nan 0.000 0.410 50 A N 0.845 123.615 122.820 -0.084 0.000 2.606 50 A HA 0.975 5.296 4.320 0.002 0.000 0.293 50 A C -0.675 176.958 177.584 0.081 0.000 1.082 50 A CA 0.102 52.185 52.037 0.076 0.000 0.685 50 A CB 1.245 20.392 19.000 0.245 0.000 1.284 50 A HN 2.449 nan 8.150 nan 0.000 0.408 51 M N -0.016 119.577 119.600 -0.011 0.000 2.682 51 M HA 0.663 5.144 4.480 0.002 0.000 0.272 51 M C -1.644 174.183 176.300 -0.788 0.000 1.232 51 M CA -0.707 54.431 55.300 -0.271 0.000 0.849 51 M CB 1.641 34.165 32.600 -0.126 0.000 1.695 51 M HN 0.699 nan 8.290 nan 0.000 0.481 52 D N 0.590 120.484 120.400 -0.844 0.000 2.387 52 D HA 0.413 5.054 4.640 0.002 0.000 0.251 52 D C 0.759 176.879 176.300 -0.300 0.000 1.141 52 D CA -0.085 53.447 54.000 -0.781 0.000 0.987 52 D CB 1.192 41.691 40.800 -0.501 0.000 1.116 52 D HN 0.773 nan 8.370 nan 0.000 0.491 53 S N -0.809 114.791 115.700 -0.167 0.000 2.561 53 S HA 0.065 4.536 4.470 0.002 0.000 0.225 53 S C 1.854 176.439 174.600 -0.025 0.000 0.977 53 S CA 0.142 58.310 58.200 -0.054 0.000 0.926 53 S CB -0.626 62.577 63.200 0.004 0.000 0.769 53 S HN 0.666 nan 8.310 nan 0.000 0.533 54 G N 0.663 109.443 108.800 -0.034 0.000 2.813 54 G HA2 0.408 4.369 3.960 0.002 0.000 0.209 54 G HA3 0.408 4.369 3.960 0.002 0.000 0.209 54 G C 1.067 175.964 174.900 -0.005 0.000 1.150 54 G CA 0.079 45.173 45.100 -0.009 0.000 0.785 54 G HN 1.337 nan 8.290 nan 0.000 0.535 55 G N -1.900 106.890 108.800 -0.017 0.000 2.163 55 G HA2 0.137 4.098 3.960 0.002 0.000 0.213 55 G HA3 0.137 4.098 3.960 0.002 0.000 0.213 55 G C 0.554 175.455 174.900 0.002 0.000 0.991 55 G CA 0.208 45.310 45.100 0.004 0.000 0.653 55 G HN 1.187 nan 8.290 nan 0.000 0.518 56 G N -1.938 106.850 108.800 -0.019 0.000 3.243 56 G HA2 0.680 4.641 3.960 0.002 0.000 0.248 56 G HA3 0.680 4.641 3.960 0.002 0.000 0.248 56 G C 1.124 176.018 174.900 -0.010 0.000 1.267 56 G CA 0.741 45.843 45.100 0.003 0.000 0.906 56 G HN 1.865 nan 8.290 nan 0.000 0.592 57 G N -0.269 108.559 108.800 0.046 0.000 2.273 57 G HA2 -0.004 3.957 3.960 0.002 0.000 0.280 57 G HA3 -0.004 3.957 3.960 0.002 0.000 0.280 57 G C 0.532 175.507 174.900 0.124 0.000 1.047 57 G CA 1.239 46.409 45.100 0.117 0.000 0.869 57 G HN 1.771 nan 8.290 nan 0.000 0.502 58 T N -2.294 112.291 114.554 0.053 0.000 2.919 58 T HA 0.604 4.956 4.350 0.002 0.000 0.302 58 T C -0.039 174.632 174.700 -0.049 0.000 1.031 58 T CA -0.344 61.735 62.100 -0.036 0.000 1.127 58 T CB 2.410 71.248 68.868 -0.049 0.000 0.952 58 T HN 1.155 nan 8.240 nan 0.000 0.540 59 L N 2.760 123.877 121.223 -0.177 0.000 2.408 59 L HA 0.678 5.019 4.340 0.002 0.000 0.268 59 L C -1.925 174.751 176.870 -0.323 0.000 0.986 59 L CA -1.137 53.633 54.840 -0.116 0.000 0.820 59 L CB 1.675 43.731 42.059 -0.005 0.000 1.303 59 L HN 0.804 nan 8.230 nan 0.000 0.411 60 Y N 2.549 122.879 120.300 0.051 0.000 2.499 60 Y HA 0.768 5.319 4.550 0.001 0.000 0.347 60 Y C 0.474 176.373 175.900 -0.001 0.000 0.987 60 Y CA -0.592 57.528 58.100 0.033 0.000 1.044 60 Y CB 2.002 40.481 38.460 0.031 0.000 1.245 60 Y HN 0.801 nan 8.280 nan 0.000 0.461 61 A N 1.707 124.611 122.820 0.141 0.000 2.498 61 A HA 0.067 4.388 4.320 0.002 0.000 0.239 61 A C 0.873 178.480 177.584 0.039 0.000 1.068 61 A CA -0.111 51.958 52.037 0.055 0.000 0.766 61 A CB 0.111 19.120 19.000 0.015 0.000 1.003 61 A HN 0.892 nan 8.150 nan 0.000 0.497 62 D N 1.376 121.785 120.400 0.016 0.000 2.149 62 D HA -0.167 4.474 4.640 0.002 0.000 0.198 62 D C 2.228 178.502 176.300 -0.044 0.000 0.990 62 D CA 2.110 56.108 54.000 -0.003 0.000 0.839 62 D CB -0.240 40.559 40.800 -0.002 0.000 0.948 62 D HN 0.704 nan 8.370 nan 0.000 0.460 63 S N 0.025 115.688 115.700 -0.063 0.000 2.489 63 S HA -0.057 4.414 4.470 0.002 0.000 0.228 63 S C 1.936 176.415 174.600 -0.203 0.000 0.995 63 S CA 0.834 58.973 58.200 -0.103 0.000 0.934 63 S CB -0.084 63.067 63.200 -0.082 0.000 0.771 63 S HN 0.243 nan 8.310 nan 0.000 0.522 64 V N -2.367 117.389 119.914 -0.264 0.000 3.645 64 V HA 0.414 4.535 4.120 0.002 0.000 0.275 64 V C 0.550 176.429 176.094 -0.357 0.000 1.356 64 V CA -0.470 61.509 62.300 -0.534 0.000 1.051 64 V CB -0.709 30.628 31.823 -0.810 0.000 0.828 64 V HN 0.279 nan 8.190 nan 0.000 0.441 65 K N 1.405 121.679 120.400 -0.210 0.000 2.491 65 K HA 0.331 4.653 4.320 0.002 0.000 0.279 65 K C 1.334 177.792 176.600 -0.236 0.000 1.026 65 K CA 1.308 57.452 56.287 -0.239 0.000 1.070 65 K CB 0.058 32.501 32.500 -0.094 0.000 0.887 65 K HN 0.812 nan 8.250 nan 0.000 0.481 66 G N 3.967 112.595 108.800 -0.288 0.000 2.241 66 G HA2 -0.287 3.674 3.960 0.002 0.000 0.244 66 G HA3 -0.287 3.674 3.960 0.002 0.000 0.244 66 G C 0.903 175.729 174.900 -0.124 0.000 0.998 66 G CA 0.357 45.353 45.100 -0.174 0.000 0.621 66 G HN 0.706 nan 8.290 nan 0.000 0.519 67 R N -0.897 119.531 120.500 -0.119 0.000 2.225 67 R HA 0.412 4.754 4.340 0.002 0.000 0.194 67 R C 0.609 177.072 176.300 0.270 0.000 0.949 67 R CA 0.035 56.153 56.100 0.030 0.000 1.088 67 R CB 0.419 30.711 30.300 -0.013 0.000 1.106 67 R HN 0.360 nan 8.270 nan 0.000 0.566 68 F N 1.029 120.903 119.950 -0.128 0.000 2.450 68 F HA 0.368 4.898 4.527 0.004 0.000 0.332 68 F C 0.037 175.802 175.800 -0.058 0.000 1.093 68 F CA -0.918 57.048 58.000 -0.056 0.000 1.003 68 F CB 2.258 41.286 39.000 0.047 0.000 1.151 68 F HN -0.231 nan 8.300 nan 0.000 0.474 69 T N 4.188 118.871 114.554 0.216 0.000 2.840 69 T HA 0.360 4.711 4.350 0.002 0.000 0.287 69 T C -0.565 174.308 174.700 0.289 0.000 0.991 69 T CA -0.423 61.831 62.100 0.256 0.000 0.964 69 T CB 1.587 70.525 68.868 0.117 0.000 0.954 69 T HN 0.413 nan 8.240 nan 0.000 0.438 70 I N 3.471 124.281 120.570 0.400 0.000 2.499 70 I HA 0.650 4.822 4.170 0.002 0.000 0.296 70 I C 0.062 176.306 176.117 0.212 0.000 0.992 70 I CA 0.077 61.530 61.300 0.255 0.000 1.297 70 I CB 0.831 38.929 38.000 0.165 0.000 1.410 70 I HN 0.798 nan 8.210 nan 0.000 0.507 71 S N 6.676 122.517 115.700 0.236 0.000 2.638 71 S HA 0.730 5.201 4.470 0.002 0.000 0.274 71 S C -0.821 173.953 174.600 0.291 0.000 1.157 71 S CA -1.043 57.289 58.200 0.220 0.000 0.826 71 S CB 2.172 65.485 63.200 0.188 0.000 1.139 71 S HN 0.722 nan 8.310 nan 0.000 0.474 72 R N -0.156 120.486 120.500 0.237 0.000 2.740 72 R HA 0.439 4.780 4.340 0.002 0.000 0.273 72 R C -1.809 174.632 176.300 0.235 0.000 0.998 72 R CA -0.859 55.381 56.100 0.232 0.000 0.900 72 R CB 1.348 31.699 30.300 0.085 0.000 1.223 72 R HN 0.668 nan 8.270 nan 0.000 0.466 73 D N 2.453 123.016 120.400 0.272 0.000 2.371 73 D HA 0.006 4.647 4.640 0.002 0.000 0.256 73 D C -0.089 176.272 176.300 0.102 0.000 1.193 73 D CA 0.328 54.433 54.000 0.174 0.000 0.881 73 D CB 1.037 41.949 40.800 0.186 0.000 1.143 73 D HN 0.181 nan 8.370 nan 0.000 0.473 74 K N 0.846 121.288 120.400 0.071 0.000 2.484 74 K HA 0.141 4.462 4.320 0.002 0.000 0.280 74 K C 1.066 177.692 176.600 0.043 0.000 1.013 74 K CA 0.512 56.827 56.287 0.047 0.000 1.029 74 K CB 0.234 32.755 32.500 0.035 0.000 0.902 74 K HN 0.635 nan 8.250 nan 0.000 0.481 75 G N 2.888 111.709 108.800 0.036 0.000 2.162 75 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 75 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 75 G C -0.313 174.614 174.900 0.045 0.000 0.976 75 G CA 0.410 45.532 45.100 0.036 0.000 0.655 75 G HN 0.538 nan 8.290 nan 0.000 0.533 76 K N -0.257 120.178 120.400 0.057 0.000 2.295 76 K HA 0.467 4.788 4.320 0.002 0.000 0.239 76 K C -0.029 176.619 176.600 0.081 0.000 0.991 76 K CA -1.174 55.153 56.287 0.065 0.000 0.845 76 K CB 0.646 33.189 32.500 0.072 0.000 1.197 76 K HN 0.001 nan 8.250 nan 0.000 0.441 77 N N 1.716 120.475 118.700 0.098 0.000 2.802 77 N HA 0.039 4.780 4.740 0.002 0.000 0.288 77 N C -0.505 175.034 175.510 0.049 0.000 1.268 77 N CA 0.050 53.184 53.050 0.141 0.000 1.035 77 N CB 0.108 38.737 38.487 0.237 0.000 1.353 77 N HN 0.569 nan 8.380 nan 0.000 0.522 78 T N -3.372 111.177 114.554 -0.009 0.000 2.924 78 T HA 0.706 5.057 4.350 0.002 0.000 0.291 78 T C -0.280 174.271 174.700 -0.249 0.000 1.045 78 T CA -0.873 61.134 62.100 -0.154 0.000 1.015 78 T CB 2.439 71.252 68.868 -0.092 0.000 1.103 78 T HN -0.133 nan 8.240 nan 0.000 0.496 79 V N 1.854 121.476 119.914 -0.486 0.000 2.969 79 V HA 0.692 4.813 4.120 0.002 0.000 0.304 79 V C -2.254 173.679 176.094 -0.267 0.000 1.192 79 V CA -0.903 61.232 62.300 -0.276 0.000 0.962 79 V CB 1.986 33.708 31.823 -0.169 0.000 1.045 79 V HN 1.012 nan 8.190 nan 0.000 0.428 80 Y N 5.141 125.684 120.300 0.405 0.000 2.524 80 Y HA 0.786 5.336 4.550 0.000 0.000 0.347 80 Y C -0.637 175.344 175.900 0.136 0.000 1.005 80 Y CA -0.919 57.352 58.100 0.285 0.000 1.025 80 Y CB 2.213 40.742 38.460 0.114 0.000 1.275 80 Y HN 0.560 nan 8.280 nan 0.000 0.460 81 L N 3.064 124.215 121.223 -0.120 0.000 2.388 81 L HA 0.411 4.753 4.340 0.002 0.000 0.267 81 L C -0.659 176.013 176.870 -0.331 0.000 0.995 81 L CA -0.472 54.157 54.840 -0.352 0.000 0.864 81 L CB 1.490 42.987 42.059 -0.938 0.000 1.216 81 L HN 0.718 nan 8.230 nan 0.000 0.430 82 Q N 5.224 124.922 119.800 -0.170 0.000 2.296 82 Q HA 0.390 4.731 4.340 0.002 0.000 0.263 82 Q C -1.211 174.610 176.000 -0.299 0.000 1.026 82 Q CA 0.033 55.722 55.803 -0.191 0.000 0.912 82 Q CB 0.678 29.369 28.738 -0.079 0.000 1.198 82 Q HN 0.697 nan 8.270 nan 0.000 0.407 83 M N 4.574 123.904 119.600 -0.449 0.000 2.044 83 M HA 0.361 4.843 4.480 0.002 0.000 0.333 83 M C -1.170 174.972 176.300 -0.265 0.000 1.004 83 M CA -0.586 54.298 55.300 -0.693 0.000 0.954 83 M CB 1.305 33.275 32.600 -1.050 0.000 1.468 83 M HN 0.516 nan 8.290 nan 0.000 0.414 84 D N 0.830 121.213 120.400 -0.027 0.000 2.392 84 D HA 0.395 5.037 4.640 0.002 0.000 0.246 84 D C 0.064 176.425 176.300 0.103 0.000 1.013 84 D CA -0.261 53.751 54.000 0.020 0.000 0.993 84 D CB 1.754 42.561 40.800 0.013 0.000 1.219 84 D HN 0.580 nan 8.370 nan 0.000 0.538 85 S N -0.388 115.345 115.700 0.054 0.000 3.631 85 S HA -0.201 4.270 4.470 0.002 0.000 0.366 85 S C 0.389 175.042 174.600 0.088 0.000 0.993 85 S CA 0.024 58.257 58.200 0.054 0.000 1.167 85 S CB -1.552 61.672 63.200 0.039 0.000 0.909 85 S HN 0.327 nan 8.310 nan 0.000 0.478 86 L N 0.776 122.052 121.223 0.088 0.000 2.490 86 L HA 0.166 4.507 4.340 0.002 0.000 0.274 86 L C 0.801 177.718 176.870 0.078 0.000 1.201 86 L CA 0.705 55.614 54.840 0.115 0.000 0.869 86 L CB 0.365 42.456 42.059 0.053 0.000 1.123 86 L HN 0.237 nan 8.230 nan 0.000 0.484 87 K N 3.966 124.420 120.400 0.090 0.000 2.267 87 K HA 0.345 4.667 4.320 0.002 0.000 0.246 87 K C -1.808 174.831 176.600 0.065 0.000 0.954 87 K CA -1.688 54.634 56.287 0.057 0.000 0.824 87 K CB 1.575 34.098 32.500 0.039 0.000 1.167 87 K HN 0.145 nan 8.250 nan 0.000 0.431 88 P HA -0.187 nan 4.420 nan 0.000 0.216 88 P C 0.195 177.531 177.300 0.059 0.000 1.150 88 P CA 1.352 64.481 63.100 0.047 0.000 0.843 88 P CB 0.277 31.996 31.700 0.032 0.000 0.787 89 E N -0.779 119.453 120.200 0.053 0.000 2.401 89 E HA -0.134 4.217 4.350 0.002 0.000 0.199 89 E C 1.226 177.878 176.600 0.087 0.000 1.023 89 E CA 0.819 57.251 56.400 0.053 0.000 0.859 89 E CB -0.788 28.930 29.700 0.030 0.000 0.780 89 E HN 0.345 nan 8.360 nan 0.000 0.523 90 D N -0.030 120.451 120.400 0.134 0.000 2.355 90 D HA -0.022 4.619 4.640 0.002 0.000 0.218 90 D C -0.020 176.448 176.300 0.280 0.000 1.004 90 D CA 0.406 54.556 54.000 0.251 0.000 0.880 90 D CB -0.047 40.960 40.800 0.346 0.000 0.911 90 D HN 0.036 nan 8.370 nan 0.000 0.528 91 T N 1.451 116.109 114.554 0.175 0.000 2.867 91 T HA 0.400 4.752 4.350 0.002 0.000 0.297 91 T C 0.260 175.057 174.700 0.162 0.000 0.989 91 T CA 0.132 62.328 62.100 0.159 0.000 1.159 91 T CB 0.826 69.749 68.868 0.092 0.000 0.928 91 T HN 0.187 nan 8.240 nan 0.000 0.538 92 A N 3.024 125.964 122.820 0.201 0.000 2.522 92 A HA 0.562 4.883 4.320 0.002 0.000 0.294 92 A C -0.295 177.373 177.584 0.140 0.000 1.001 92 A CA -1.083 51.015 52.037 0.102 0.000 0.642 92 A CB 0.588 19.540 19.000 -0.080 0.000 1.326 92 A HN 0.576 nan 8.150 nan 0.000 0.435 93 T N 1.669 116.244 114.554 0.035 0.000 2.794 93 T HA 0.521 4.873 4.350 0.002 0.000 0.296 93 T C -0.927 173.679 174.700 -0.157 0.000 0.949 93 T CA 0.743 62.809 62.100 -0.057 0.000 1.101 93 T CB -0.206 68.554 68.868 -0.181 0.000 0.905 93 T HN 0.329 nan 8.240 nan 0.000 0.516 94 Y N 2.047 122.250 120.300 -0.161 0.000 2.342 94 Y HA 0.460 5.011 4.550 0.003 0.000 0.334 94 Y C -0.327 175.585 175.900 0.021 0.000 1.067 94 Y CA -1.048 57.087 58.100 0.058 0.000 1.128 94 Y CB 0.939 39.462 38.460 0.105 0.000 1.200 94 Y HN 0.575 nan 8.280 nan 0.000 0.464 95 Y N 1.426 122.046 120.300 0.534 0.000 2.376 95 Y HA 0.385 4.938 4.550 0.004 0.000 0.340 95 Y C 0.062 176.084 175.900 0.203 0.000 0.965 95 Y CA -1.040 57.300 58.100 0.401 0.000 1.078 95 Y CB 1.346 40.071 38.460 0.441 0.000 1.193 95 Y HN 0.647 nan 8.280 nan 0.000 0.452 96 c N 3.343 121.885 118.600 -0.098 0.000 2.644 96 c HA 0.824 5.395 4.570 0.002 0.000 0.417 96 c C 0.274 174.045 174.090 -0.531 0.000 1.304 96 c CA -0.162 55.714 56.329 -0.755 0.000 2.035 96 c CB -1.328 40.683 42.510 -0.831 0.000 2.673 96 c HN 0.873 nan 8.230 nan 0.000 0.602 97 A N 4.076 126.448 122.820 -0.746 0.000 2.449 97 A HA 0.908 5.230 4.320 0.002 0.000 0.302 97 A C -0.800 176.398 177.584 -0.642 0.000 1.048 97 A CA -0.010 51.414 52.037 -1.022 0.000 0.708 97 A CB 1.382 19.346 19.000 -1.726 0.000 1.274 97 A HN 1.967 nan 8.150 nan 0.000 0.410 98 A N 0.577 123.039 122.820 -0.598 0.000 2.422 98 A HA 0.823 5.145 4.320 0.002 0.000 0.302 98 A C 0.365 177.503 177.584 -0.742 0.000 1.041 98 A CA 0.015 51.627 52.037 -0.708 0.000 0.708 98 A CB 0.954 19.221 19.000 -1.222 0.000 1.257 98 A HN 2.821 nan 8.150 nan 0.000 0.414 99 G N 0.792 109.323 108.800 -0.448 0.000 2.738 99 G HA2 0.438 4.399 3.960 0.002 0.000 0.262 99 G HA3 0.438 4.399 3.960 0.002 0.000 0.262 99 G C 0.435 175.089 174.900 -0.409 0.000 1.032 99 G CA 0.419 45.407 45.100 -0.186 0.000 1.278 99 G HN 2.422 nan 8.290 nan 0.000 0.537 100 G N -0.094 108.279 108.800 -0.711 0.000 2.677 100 G HA2 0.762 4.723 3.960 0.002 0.000 0.283 100 G HA3 0.762 4.723 3.960 0.002 0.000 0.283 100 G C -1.622 172.740 174.900 -0.898 0.000 1.221 100 G CA 0.466 44.763 45.100 -1.338 0.000 0.851 100 G HN 0.944 nan 8.290 nan 0.000 0.504 101 D N -1.193 118.698 120.400 -0.849 0.000 2.890 101 D HA 0.637 5.278 4.640 0.002 0.000 0.233 101 D C 0.605 176.768 176.300 -0.228 0.000 1.306 101 D CA 1.237 54.972 54.000 -0.441 0.000 0.929 101 D CB 1.589 42.231 40.800 -0.263 0.000 1.512 101 D HN 1.464 nan 8.370 nan 0.000 0.568 102 A N 2.776 125.346 122.820 -0.417 0.000 5.481 102 A HA -0.268 4.053 4.320 0.002 0.000 0.318 102 A C 0.296 177.958 177.584 0.130 0.000 1.837 102 A CA 1.404 53.327 52.037 -0.189 0.000 0.717 102 A CB -1.331 17.601 19.000 -0.114 0.000 1.349 102 A HN 0.756 nan 8.150 nan 0.000 0.388 103 L N -0.369 120.932 121.223 0.130 0.000 3.062 103 L HA 0.311 4.652 4.340 0.002 0.000 0.255 103 L C -0.586 176.503 176.870 0.365 0.000 1.274 103 L CA -0.290 54.636 54.840 0.144 0.000 1.047 103 L CB 0.776 42.799 42.059 -0.060 0.000 1.402 103 L HN 0.410 nan 8.230 nan 0.000 0.550 104 V N 0.767 120.936 119.914 0.424 0.000 2.339 104 V HA 0.214 4.335 4.120 0.002 0.000 0.261 104 V C 1.404 177.773 176.094 0.459 0.000 1.058 104 V CA 0.174 62.678 62.300 0.341 0.000 0.897 104 V CB 0.849 32.775 31.823 0.171 0.000 1.052 104 V HN 0.472 nan 8.190 nan 0.000 0.480 105 A N 3.988 127.051 122.820 0.406 0.000 1.917 105 A HA -0.212 4.109 4.320 0.002 0.000 0.219 105 A C 2.309 180.032 177.584 0.233 0.000 1.182 105 A CA 2.687 54.802 52.037 0.130 0.000 0.633 105 A CB -0.605 18.371 19.000 -0.040 0.000 0.819 105 A HN 0.693 nan 8.150 nan 0.000 0.448 106 T N -1.332 113.307 114.554 0.142 0.000 3.007 106 T HA -0.054 4.297 4.350 0.002 0.000 0.270 106 T C 1.765 176.527 174.700 0.104 0.000 1.107 106 T CA 1.177 63.331 62.100 0.090 0.000 1.118 106 T CB -0.341 68.546 68.868 0.032 0.000 0.889 106 T HN 0.552 nan 8.240 nan 0.000 0.506 107 R N -0.759 119.810 120.500 0.114 0.000 2.297 107 R HA 0.121 4.463 4.340 0.002 0.000 0.197 107 R C -0.344 175.889 176.300 -0.112 0.000 0.943 107 R CA 0.102 56.197 56.100 -0.008 0.000 1.038 107 R CB 0.184 30.445 30.300 -0.066 0.000 0.957 107 R HN 0.391 nan 8.270 nan 0.000 0.484 108 Y N -0.786 119.500 120.300 -0.023 0.000 2.313 108 Y HA 0.238 4.790 4.550 0.003 0.000 0.332 108 Y C 1.479 177.338 175.900 -0.069 0.000 1.071 108 Y CA -0.343 57.652 58.100 -0.175 0.000 1.169 108 Y CB 1.700 39.851 38.460 -0.515 0.000 1.192 108 Y HN -0.034 nan 8.280 nan 0.000 0.487 109 G N 3.113 111.883 108.800 -0.050 0.000 2.656 109 G HA2 0.047 4.008 3.960 0.002 0.000 0.211 109 G HA3 0.047 4.008 3.960 0.002 0.000 0.211 109 G C 0.461 175.365 174.900 0.007 0.000 1.137 109 G CA -0.095 45.019 45.100 0.023 0.000 0.802 109 G HN 0.250 nan 8.290 nan 0.000 0.527 110 R N -0.478 119.872 120.500 -0.250 0.000 2.494 110 R HA 0.468 4.810 4.340 0.002 0.000 0.305 110 R C -1.862 174.160 176.300 -0.464 0.000 0.959 110 R CA -0.713 55.244 56.100 -0.237 0.000 0.864 110 R CB 1.467 31.552 30.300 -0.359 0.000 1.159 110 R HN 0.194 nan 8.270 nan 0.000 0.446 111 W N 0.215 121.428 121.300 -0.145 0.000 2.915 111 W HA 0.531 5.191 4.660 0.001 0.000 0.337 111 W C 0.640 177.127 176.519 -0.054 0.000 1.102 111 W CA -0.728 56.538 57.345 -0.131 0.000 1.224 111 W CB 1.877 31.236 29.460 -0.169 0.000 1.416 111 W HN 0.703 nan 8.180 nan 0.000 0.503 112 G N 0.664 109.588 108.800 0.206 0.000 2.616 112 G HA2 0.248 4.209 3.960 0.002 0.000 0.268 112 G HA3 0.248 4.209 3.960 0.002 0.000 0.268 112 G C 0.558 175.646 174.900 0.313 0.000 1.213 112 G CA -0.490 44.722 45.100 0.186 0.000 0.926 112 G HN 0.664 nan 8.290 nan 0.000 0.523 113 Q N -0.731 119.203 119.800 0.223 0.000 2.435 113 Q HA 0.340 4.681 4.340 0.002 0.000 0.207 113 Q C 0.964 177.109 176.000 0.241 0.000 0.956 113 Q CA 0.423 56.366 55.803 0.233 0.000 0.917 113 Q CB 0.017 28.835 28.738 0.134 0.000 0.997 113 Q HN 1.355 nan 8.270 nan 0.000 0.497 114 G N 0.002 108.875 108.800 0.121 0.000 2.650 114 G HA2 -0.092 3.870 3.960 0.002 0.000 0.686 114 G HA3 -0.092 3.870 3.960 0.002 0.000 0.686 114 G C -1.067 173.778 174.900 -0.091 0.000 1.205 114 G CA -0.313 44.623 45.100 -0.274 0.000 0.781 114 G HN 0.173 nan 8.290 nan 0.000 0.648 115 T N 0.132 114.650 114.554 -0.059 0.000 2.879 115 T HA 0.577 4.929 4.350 0.002 0.000 0.290 115 T C -0.039 174.669 174.700 0.013 0.000 0.993 115 T CA -0.257 61.850 62.100 0.011 0.000 0.975 115 T CB 1.580 70.483 68.868 0.058 0.000 0.981 115 T HN 0.980 nan 8.240 nan 0.000 0.439 116 Q N 3.395 123.199 119.800 0.007 0.000 2.286 116 Q HA 0.543 4.884 4.340 0.002 0.000 0.257 116 Q C -1.291 174.722 176.000 0.022 0.000 0.941 116 Q CA -0.154 55.667 55.803 0.030 0.000 0.912 116 Q CB 0.878 29.628 28.738 0.019 0.000 1.192 116 Q HN 0.509 nan 8.270 nan 0.000 0.410 117 V N 4.332 124.289 119.914 0.071 0.000 2.487 117 V HA 0.541 4.663 4.120 0.002 0.000 0.298 117 V C -0.704 175.425 176.094 0.057 0.000 1.028 117 V CA -0.622 61.681 62.300 0.005 0.000 0.860 117 V CB 2.131 33.886 31.823 -0.114 0.000 0.991 117 V HN 0.906 nan 8.190 nan 0.000 0.427 118 T N 4.325 118.891 114.554 0.019 0.000 2.840 118 T HA 0.536 4.887 4.350 0.002 0.000 0.287 118 T C -0.560 174.151 174.700 0.018 0.000 0.991 118 T CA -0.406 61.713 62.100 0.032 0.000 0.964 118 T CB 1.582 70.464 68.868 0.022 0.000 0.954 118 T HN 0.304 nan 8.240 nan 0.000 0.438 119 V N 3.470 123.404 119.914 0.034 0.000 2.357 119 V HA 0.439 4.560 4.120 0.002 0.000 0.284 119 V C 0.408 176.517 176.094 0.025 0.000 1.018 119 V CA -0.678 61.637 62.300 0.026 0.000 0.841 119 V CB 1.499 33.347 31.823 0.042 0.000 0.991 119 V HN 0.962 nan 8.190 nan 0.000 0.437 120 S N 2.791 118.500 115.700 0.015 0.000 2.681 120 S HA 0.447 4.919 4.470 0.002 0.000 0.270 120 S C 0.703 175.310 174.600 0.013 0.000 1.209 120 S CA -0.487 57.721 58.200 0.013 0.000 0.988 120 S CB 1.286 64.491 63.200 0.008 0.000 1.006 120 S HN 0.993 nan 8.310 nan 0.000 0.558 121 S N 0.000 115.707 115.700 0.012 0.000 2.498 121 S HA 0.000 4.471 4.470 0.002 0.000 0.327 121 S CA 0.000 58.206 58.200 0.010 0.000 1.107 121 S CB 0.000 63.205 63.200 0.009 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517