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 1oni_1_E DATA FIRST_RESID 2 DATA SEQUENCE SSLIRRVIST AKAPGAIGPY SQAVLVDRTI YISGQIGMDP SSGQLVSGGV DATA SEQUENCE AEEAKQALKN MGEILKAAGC DFTNVVKTTV LLADINDFNT VNEIYKQYFK DATA SEQUENCE SNFPARAAYQ VAALPKGSRI EIEAVAIQGP LTTA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 S N 2.125 117.830 115.700 0.008 0.000 2.563 3 S HA 0.504 4.974 4.470 0.000 0.000 0.284 3 S C -0.211 174.396 174.600 0.012 0.000 1.331 3 S CA 0.056 58.262 58.200 0.009 0.000 1.047 3 S CB 0.317 63.521 63.200 0.008 0.000 0.859 3 S HN 0.479 nan 8.310 nan 0.000 0.514 4 L N 3.045 124.276 121.223 0.014 0.000 2.346 4 L HA 0.503 4.843 4.340 0.000 0.000 0.274 4 L C -0.480 176.401 176.870 0.018 0.000 1.007 4 L CA -0.911 53.940 54.840 0.018 0.000 0.818 4 L CB 1.261 43.334 42.059 0.024 0.000 1.284 4 L HN 0.455 nan 8.230 nan 0.000 0.424 5 I N 3.083 123.665 120.570 0.019 0.000 2.352 5 I HA 0.264 4.434 4.170 0.000 0.000 0.290 5 I C 0.256 176.388 176.117 0.024 0.000 1.036 5 I CA -0.041 61.270 61.300 0.017 0.000 1.336 5 I CB 0.888 38.896 38.000 0.014 0.000 1.407 5 I HN 0.631 nan 8.210 nan 0.000 0.497 6 R N 6.897 127.412 120.500 0.024 0.000 2.393 6 R HA 0.544 4.884 4.340 0.000 0.000 0.310 6 R C -0.715 175.600 176.300 0.025 0.000 0.968 6 R CA -0.701 55.418 56.100 0.031 0.000 0.867 6 R CB 1.515 31.833 30.300 0.030 0.000 1.124 6 R HN 0.689 nan 8.270 nan 0.000 0.450 7 R N 3.729 124.246 120.500 0.029 0.000 2.534 7 R HA 0.369 4.709 4.340 0.000 0.000 0.301 7 R C -1.413 174.903 176.300 0.027 0.000 0.961 7 R CA -0.692 55.421 56.100 0.021 0.000 0.871 7 R CB 2.020 32.329 30.300 0.014 0.000 1.170 7 R HN 0.412 nan 8.270 nan 0.000 0.446 8 V N 6.000 125.926 119.914 0.020 0.000 2.407 8 V HA 0.289 4.409 4.120 0.000 0.000 0.278 8 V C 0.032 176.134 176.094 0.015 0.000 1.037 8 V CA -0.669 61.644 62.300 0.022 0.000 0.900 8 V CB 1.336 33.167 31.823 0.014 0.000 0.983 8 V HN 0.606 nan 8.190 nan 0.000 0.459 9 I N 4.347 124.929 120.570 0.020 0.000 2.395 9 I HA 0.365 4.535 4.170 0.000 0.000 0.289 9 I C 0.532 176.653 176.117 0.007 0.000 1.023 9 I CA 0.765 62.071 61.300 0.011 0.000 1.350 9 I CB 1.489 39.497 38.000 0.012 0.000 1.409 9 I HN 0.596 nan 8.210 nan 0.000 0.507 10 S N 4.126 119.825 115.700 -0.002 0.000 2.461 10 S HA 0.429 4.899 4.470 0.000 0.000 0.216 10 S C -0.615 173.980 174.600 -0.009 0.000 1.201 10 S CA -0.465 57.731 58.200 -0.008 0.000 1.171 10 S CB 0.370 63.560 63.200 -0.016 0.000 1.169 10 S HN 0.702 nan 8.310 nan 0.000 0.456 11 T N 2.725 117.276 114.554 -0.006 0.000 2.856 11 T HA 0.684 5.034 4.350 0.000 0.000 0.283 11 T C 1.070 175.767 174.700 -0.005 0.000 1.008 11 T CA 0.025 62.121 62.100 -0.007 0.000 0.997 11 T CB 1.349 70.211 68.868 -0.010 0.000 0.992 11 T HN 0.662 nan 8.240 nan 0.000 0.454 12 A N 3.665 126.482 122.820 -0.006 0.000 2.167 12 A HA 0.164 4.484 4.320 0.000 0.000 0.214 12 A C 1.886 179.470 177.584 0.000 0.000 1.151 12 A CA 0.698 52.733 52.037 -0.003 0.000 0.735 12 A CB -0.260 18.738 19.000 -0.004 0.000 0.802 12 A HN 0.872 nan 8.150 nan 0.000 0.467 13 K N -0.236 120.163 120.400 -0.001 0.000 2.525 13 K HA 0.272 4.592 4.320 0.000 0.000 0.192 13 K C 0.486 177.089 176.600 0.004 0.000 1.029 13 K CA 0.509 56.796 56.287 0.001 0.000 1.029 13 K CB -0.011 32.486 32.500 -0.004 0.000 0.814 13 K HN 0.454 nan 8.250 nan 0.000 0.503 14 A N 1.756 124.580 122.820 0.007 0.000 2.430 14 A HA 0.523 4.843 4.320 0.000 0.000 0.300 14 A C -2.768 174.829 177.584 0.022 0.000 1.124 14 A CA -1.973 50.073 52.037 0.015 0.000 0.766 14 A CB 0.920 19.930 19.000 0.016 0.000 1.328 14 A HN -0.174 nan 8.150 nan 0.000 0.424 15 P HA 0.208 nan 4.420 nan 0.000 0.264 15 P C 0.401 177.728 177.300 0.045 0.000 1.193 15 P CA 0.582 63.706 63.100 0.039 0.000 0.763 15 P CB 0.496 32.228 31.700 0.052 0.000 0.810 16 G N 3.095 111.909 108.800 0.024 0.000 2.441 16 G HA2 0.386 4.346 3.960 0.000 0.000 0.243 16 G HA3 0.386 4.346 3.960 0.000 0.000 0.243 16 G C -0.010 174.885 174.900 -0.008 0.000 1.281 16 G CA -0.222 44.878 45.100 -0.000 0.000 0.854 16 G HN 0.640 nan 8.290 nan 0.000 0.560 17 A N 1.282 124.045 122.820 -0.095 0.000 2.498 17 A HA 0.415 4.735 4.320 0.000 0.000 0.239 17 A C 1.049 178.504 177.584 -0.214 0.000 1.068 17 A CA 0.121 51.977 52.037 -0.301 0.000 0.766 17 A CB -0.016 18.572 19.000 -0.686 0.000 1.003 17 A HN 1.319 nan 8.150 nan 0.000 0.497 18 I N -0.362 120.120 120.570 -0.147 0.000 3.658 18 I HA 0.598 4.768 4.170 0.000 0.000 0.328 18 I C 0.347 176.448 176.117 -0.026 0.000 1.567 18 I CA 0.029 61.297 61.300 -0.053 0.000 1.078 18 I CB 0.057 38.075 38.000 0.029 0.000 1.267 18 I HN 0.612 nan 8.210 nan 0.000 0.495 19 G N 1.594 110.290 108.800 -0.173 0.000 2.682 19 G HA2 0.520 4.480 3.960 0.000 0.000 0.303 19 G HA3 0.520 4.480 3.960 0.000 0.000 0.303 19 G C -3.022 171.782 174.900 -0.159 0.000 1.341 19 G CA -0.791 44.307 45.100 -0.003 0.000 0.784 19 G HN -0.072 nan 8.290 nan 0.000 0.497 20 P HA 0.263 nan 4.420 nan 0.000 0.225 20 P C -1.420 175.962 177.300 0.137 0.000 1.768 20 P CA 0.068 63.193 63.100 0.041 0.000 0.943 20 P CB -1.004 30.739 31.700 0.072 0.000 1.936 21 Y N -2.839 117.465 120.300 0.007 0.000 2.625 21 Y HA 0.739 5.290 4.550 0.000 0.000 0.338 21 Y C -0.505 175.402 175.900 0.011 0.000 1.123 21 Y CA -1.558 56.548 58.100 0.009 0.000 1.046 21 Y CB 0.467 38.934 38.460 0.012 0.000 1.299 21 Y HN -0.222 nan 8.280 nan 0.000 0.464 22 S N 0.739 116.517 115.700 0.131 0.000 2.621 22 S HA 0.264 4.734 4.470 0.000 0.000 0.302 22 S C 0.442 175.144 174.600 0.170 0.000 1.093 22 S CA -0.965 57.270 58.200 0.058 0.000 1.017 22 S CB 1.873 65.098 63.200 0.043 0.000 1.077 22 S HN 0.834 nan 8.310 nan 0.000 0.517 23 Q N 0.463 120.330 119.800 0.112 0.000 2.077 23 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 23 Q C 0.498 176.563 176.000 0.107 0.000 0.989 23 Q CA 1.413 57.290 55.803 0.124 0.000 0.853 23 Q CB -0.035 28.744 28.738 0.069 0.000 0.907 23 Q HN 0.788 nan 8.270 nan 0.000 0.418 24 A N -0.834 122.037 122.820 0.085 0.000 2.612 24 A HA 0.594 4.914 4.320 0.000 0.000 0.293 24 A C -1.598 176.039 177.584 0.088 0.000 1.075 24 A CA -0.689 51.402 52.037 0.090 0.000 0.680 24 A CB 1.797 20.834 19.000 0.062 0.000 1.279 24 A HN -0.043 nan 8.150 nan 0.000 0.411 25 V N 1.548 121.536 119.914 0.122 0.000 2.525 25 V HA 0.539 4.659 4.120 0.000 0.000 0.299 25 V C -0.922 175.259 176.094 0.145 0.000 1.034 25 V CA -0.439 61.932 62.300 0.118 0.000 0.863 25 V CB 1.366 33.258 31.823 0.115 0.000 0.999 25 V HN 0.943 nan 8.190 nan 0.000 0.423 26 L N 6.951 128.228 121.223 0.090 0.000 2.282 26 L HA 0.833 5.173 4.340 0.000 0.000 0.288 26 L C -0.690 176.228 176.870 0.081 0.000 1.033 26 L CA 0.129 55.010 54.840 0.068 0.000 0.807 26 L CB 1.587 43.662 42.059 0.027 0.000 1.209 26 L HN 0.435 nan 8.230 nan 0.000 0.423 27 V N 4.519 124.492 119.914 0.099 0.000 2.623 27 V HA 0.311 4.431 4.120 0.000 0.000 0.304 27 V C -0.471 175.661 176.094 0.064 0.000 1.054 27 V CA -0.625 61.727 62.300 0.086 0.000 0.882 27 V CB 1.451 33.343 31.823 0.113 0.000 1.002 27 V HN 0.837 nan 8.190 nan 0.000 0.424 28 D N 4.256 124.680 120.400 0.040 0.000 2.740 28 D HA -0.229 4.411 4.640 0.000 0.000 0.231 28 D C 1.188 177.497 176.300 0.015 0.000 1.194 28 D CA 1.617 55.634 54.000 0.027 0.000 0.673 28 D CB -0.428 40.392 40.800 0.033 0.000 0.995 28 D HN 0.860 nan 8.370 nan 0.000 0.411 29 R N -2.593 117.909 120.500 0.004 0.000 3.746 29 R HA -0.188 4.152 4.340 0.000 0.000 0.465 29 R C -0.061 176.214 176.300 -0.042 0.000 0.725 29 R CA 1.682 57.773 56.100 -0.015 0.000 1.545 29 R CB -2.159 28.134 30.300 -0.011 0.000 2.197 29 R HN 0.421 nan 8.270 nan 0.000 0.438 30 T N 2.077 116.601 114.554 -0.051 0.000 2.771 30 T HA 0.599 4.949 4.350 0.000 0.000 0.291 30 T C 0.325 174.900 174.700 -0.209 0.000 0.954 30 T CA -0.234 61.766 62.100 -0.165 0.000 1.045 30 T CB 1.274 70.018 68.868 -0.207 0.000 0.917 30 T HN 0.096 nan 8.240 nan 0.000 0.484 31 I N 3.687 124.093 120.570 -0.273 0.000 2.355 31 I HA 0.312 4.483 4.170 0.000 0.000 0.288 31 I C -0.869 175.082 176.117 -0.277 0.000 0.999 31 I CA -0.926 60.273 61.300 -0.170 0.000 1.163 31 I CB 0.903 38.853 38.000 -0.084 0.000 1.316 31 I HN 0.602 nan 8.210 nan 0.000 0.454 32 Y N 6.700 127.015 120.300 0.026 0.000 2.367 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.342 32 Y C 0.292 176.213 175.900 0.034 0.000 0.979 32 Y CA -0.478 57.640 58.100 0.031 0.000 1.161 32 Y CB 0.832 39.310 38.460 0.030 0.000 1.155 32 Y HN 0.353 nan 8.280 nan 0.000 0.503 33 I N 2.476 123.129 120.570 0.137 0.000 2.392 33 I HA 0.243 4.413 4.170 0.000 0.000 0.295 33 I C 0.338 176.516 176.117 0.102 0.000 0.985 33 I CA -0.602 60.758 61.300 0.101 0.000 1.221 33 I CB 1.501 39.541 38.000 0.067 0.000 1.366 33 I HN 0.544 nan 8.210 nan 0.000 0.467 34 S N 3.276 119.032 115.700 0.093 0.000 2.580 34 S HA 0.175 4.646 4.470 0.000 0.000 0.266 34 S C 0.568 175.188 174.600 0.032 0.000 1.354 34 S CA -0.476 57.761 58.200 0.061 0.000 1.008 34 S CB 0.869 64.115 63.200 0.076 0.000 0.898 34 S HN 0.821 nan 8.310 nan 0.000 0.555 35 G N 1.881 110.674 108.800 -0.010 0.000 2.334 35 G HA2 0.246 4.206 3.960 0.000 0.000 0.261 35 G HA3 0.246 4.206 3.960 0.000 0.000 0.261 35 G C -0.402 174.489 174.900 -0.014 0.000 1.257 35 G CA -0.351 44.741 45.100 -0.014 0.000 0.935 35 G HN 0.458 nan 8.290 nan 0.000 0.480 36 Q N 0.776 120.583 119.800 0.011 0.000 2.230 36 Q HA 0.511 4.851 4.340 0.000 0.000 0.253 36 Q C 0.604 176.607 176.000 0.005 0.000 0.919 36 Q CA -0.413 55.399 55.803 0.015 0.000 0.908 36 Q CB 2.206 30.961 28.738 0.028 0.000 1.245 36 Q HN 0.719 nan 8.270 nan 0.000 0.437 37 I N -3.078 117.495 120.570 0.004 0.000 3.237 37 I HA 0.705 4.876 4.170 0.000 0.000 0.308 37 I C 0.732 176.852 176.117 0.006 0.000 1.093 37 I CA -1.403 59.898 61.300 0.002 0.000 1.001 37 I CB 1.585 39.584 38.000 -0.001 0.000 1.245 37 I HN 0.529 nan 8.210 nan 0.000 0.485 38 G N 2.343 111.147 108.800 0.006 0.000 3.471 38 G HA2 0.258 4.218 3.960 0.000 0.000 0.254 38 G HA3 0.258 4.218 3.960 0.000 0.000 0.254 38 G C -0.031 174.876 174.900 0.012 0.000 1.199 38 G CA -0.288 44.816 45.100 0.007 0.000 1.683 38 G HN 0.542 nan 8.290 nan 0.000 0.625 39 M N 1.263 120.872 119.600 0.016 0.000 2.108 39 M HA 0.176 4.656 4.480 0.000 0.000 0.354 39 M C -0.308 176.004 176.300 0.020 0.000 1.229 39 M CA -0.720 54.592 55.300 0.020 0.000 1.081 39 M CB 0.866 33.482 32.600 0.027 0.000 1.606 39 M HN 0.257 nan 8.290 nan 0.000 0.467 40 D N 6.513 126.924 120.400 0.018 0.000 2.450 40 D HA 0.070 4.711 4.640 0.000 0.000 0.247 40 D C -1.872 174.439 176.300 0.019 0.000 1.162 40 D CA -1.075 52.935 54.000 0.018 0.000 0.879 40 D CB 1.115 41.925 40.800 0.016 0.000 1.163 40 D HN 0.313 nan 8.370 nan 0.000 0.472 41 P HA -0.085 nan 4.420 nan 0.000 0.220 41 P C 0.844 178.152 177.300 0.014 0.000 1.148 41 P CA 0.685 63.795 63.100 0.017 0.000 0.803 41 P CB 0.283 31.992 31.700 0.015 0.000 0.782 42 S N -0.746 114.961 115.700 0.013 0.000 2.406 42 S HA -0.051 4.419 4.470 0.000 0.000 0.224 42 S C 1.900 176.506 174.600 0.010 0.000 1.030 42 S CA 1.393 59.599 58.200 0.010 0.000 0.958 42 S CB -0.552 62.654 63.200 0.009 0.000 0.811 42 S HN 0.290 nan 8.310 nan 0.000 0.489 43 S N 0.235 115.942 115.700 0.012 0.000 2.517 43 S HA 0.323 4.793 4.470 0.000 0.000 0.214 43 S C 1.561 176.170 174.600 0.015 0.000 0.991 43 S CA 0.630 58.837 58.200 0.012 0.000 0.906 43 S CB -0.111 63.096 63.200 0.012 0.000 0.789 43 S HN 0.655 nan 8.310 nan 0.000 0.513 44 G N 1.079 109.890 108.800 0.017 0.000 2.233 44 G HA2 -0.272 3.689 3.960 0.000 0.000 0.270 44 G HA3 -0.272 3.689 3.960 0.000 0.000 0.270 44 G C -0.206 174.708 174.900 0.022 0.000 1.011 44 G CA 0.629 45.742 45.100 0.022 0.000 0.762 44 G HN 0.642 nan 8.290 nan 0.000 0.511 45 Q N -1.159 118.652 119.800 0.019 0.000 2.348 45 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 45 Q C 0.631 176.641 176.000 0.017 0.000 1.067 45 Q CA -1.080 54.734 55.803 0.017 0.000 0.839 45 Q CB 1.795 30.541 28.738 0.014 0.000 1.354 45 Q HN 0.273 nan 8.270 nan 0.000 0.447 46 L N 1.757 122.989 121.223 0.016 0.000 2.483 46 L HA 0.080 4.420 4.340 0.000 0.000 0.276 46 L C 0.409 177.287 176.870 0.013 0.000 1.213 46 L CA -0.349 54.499 54.840 0.014 0.000 0.843 46 L CB 0.246 42.313 42.059 0.012 0.000 1.107 46 L HN 0.471 nan 8.230 nan 0.000 0.487 47 V N 0.248 120.170 119.914 0.013 0.000 3.264 47 V HA 0.330 4.450 4.120 0.000 0.000 0.304 47 V C 0.463 176.564 176.094 0.013 0.000 1.086 47 V CA -0.747 61.561 62.300 0.014 0.000 1.090 47 V CB 1.383 33.215 31.823 0.015 0.000 1.112 47 V HN 0.864 nan 8.190 nan 0.000 0.472 48 S N 0.866 116.573 115.700 0.012 0.000 2.499 48 S HA 0.741 5.212 4.470 0.000 0.000 0.279 48 S C 0.642 175.249 174.600 0.012 0.000 1.219 48 S CA 0.108 58.315 58.200 0.011 0.000 1.062 48 S CB 0.588 63.794 63.200 0.010 0.000 0.978 48 S HN 2.648 nan 8.310 nan 0.000 0.489 49 G N 1.062 109.868 108.800 0.011 0.000 2.215 49 G HA2 0.462 4.422 3.960 0.000 0.000 0.187 49 G HA3 0.462 4.422 3.960 0.000 0.000 0.187 49 G C 0.720 175.627 174.900 0.011 0.000 1.039 49 G CA 0.001 45.108 45.100 0.011 0.000 0.771 49 G HN 2.194 nan 8.290 nan 0.000 0.507 50 G N -1.510 107.296 108.800 0.011 0.000 2.725 50 G HA2 0.083 4.044 3.960 0.000 0.000 0.220 50 G HA3 0.083 4.044 3.960 0.000 0.000 0.220 50 G C 1.038 175.945 174.900 0.012 0.000 1.357 50 G CA 0.562 45.669 45.100 0.011 0.000 0.866 50 G HN 1.506 nan 8.290 nan 0.000 0.548 51 V N 0.799 120.720 119.914 0.012 0.000 2.324 51 V HA -0.033 4.087 4.120 0.000 0.000 0.250 51 V C 3.269 179.371 176.094 0.013 0.000 1.060 51 V CA 3.874 66.181 62.300 0.012 0.000 1.042 51 V CB -1.137 30.693 31.823 0.012 0.000 0.650 51 V HN 2.122 nan 8.190 nan 0.000 0.450 52 A N -0.615 122.213 122.820 0.014 0.000 1.865 52 A HA -0.211 4.109 4.320 0.000 0.000 0.217 52 A C 2.143 179.742 177.584 0.025 0.000 1.191 52 A CA 1.876 53.923 52.037 0.018 0.000 0.623 52 A CB -0.631 18.379 19.000 0.015 0.000 0.826 52 A HN 0.600 nan 8.150 nan 0.000 0.444 53 E N -0.008 120.205 120.200 0.021 0.000 2.072 53 E HA -0.161 4.190 4.350 0.000 0.000 0.191 53 E C 1.956 178.568 176.600 0.021 0.000 0.985 53 E CA 1.268 57.682 56.400 0.024 0.000 0.801 53 E CB -0.430 29.282 29.700 0.019 0.000 0.750 53 E HN 0.766 nan 8.360 nan 0.000 0.452 54 E N 0.728 120.937 120.200 0.016 0.000 2.077 54 E HA -0.136 4.214 4.350 0.000 0.000 0.193 54 E C 2.031 178.635 176.600 0.007 0.000 0.989 54 E CA 0.985 57.392 56.400 0.011 0.000 0.800 54 E CB -0.079 29.627 29.700 0.009 0.000 0.746 54 E HN 0.182 nan 8.360 nan 0.000 0.452 55 A N 1.739 124.565 122.820 0.011 0.000 1.898 55 A HA -0.227 4.093 4.320 0.000 0.000 0.216 55 A C 2.066 179.642 177.584 -0.014 0.000 1.181 55 A CA 1.697 53.739 52.037 0.009 0.000 0.620 55 A CB -0.367 18.648 19.000 0.027 0.000 0.819 55 A HN 0.084 nan 8.150 nan 0.000 0.442 56 K N -0.801 119.610 120.400 0.018 0.000 2.032 56 K HA -0.264 4.056 4.320 0.000 0.000 0.209 56 K C 2.282 178.866 176.600 -0.027 0.000 1.048 56 K CA 1.925 58.232 56.287 0.034 0.000 0.927 56 K CB -0.182 32.376 32.500 0.097 0.000 0.712 56 K HN 0.395 nan 8.250 nan 0.000 0.441 57 Q N 0.295 120.093 119.800 -0.004 0.000 2.119 57 Q HA -0.035 4.306 4.340 0.000 0.000 0.201 57 Q C 1.734 177.716 176.000 -0.031 0.000 0.972 57 Q CA 1.856 57.655 55.803 -0.006 0.000 0.847 57 Q CB -0.318 28.426 28.738 0.009 0.000 0.903 57 Q HN 0.427 nan 8.270 nan 0.000 0.433 58 A N -0.086 122.712 122.820 -0.036 0.000 1.930 58 A HA -0.104 4.217 4.320 0.000 0.000 0.217 58 A C 2.057 179.602 177.584 -0.065 0.000 1.175 58 A CA 1.265 53.284 52.037 -0.030 0.000 0.627 58 A CB -0.646 18.347 19.000 -0.012 0.000 0.815 58 A HN 0.446 nan 8.150 nan 0.000 0.443 59 L N -0.793 120.321 121.223 -0.182 0.000 2.109 59 L HA -0.145 4.195 4.340 0.000 0.000 0.207 59 L C 2.590 179.309 176.870 -0.252 0.000 1.086 59 L CA 1.684 56.315 54.840 -0.349 0.000 0.760 59 L CB -0.336 41.153 42.059 -0.950 0.000 0.910 59 L HN 0.454 nan 8.230 nan 0.000 0.437 60 K N 0.261 120.536 120.400 -0.209 0.000 2.057 60 K HA -0.193 4.128 4.320 0.000 0.000 0.207 60 K C 1.911 178.522 176.600 0.017 0.000 1.049 60 K CA 1.553 57.834 56.287 -0.011 0.000 0.931 60 K CB 0.047 32.569 32.500 0.037 0.000 0.714 60 K HN 0.266 nan 8.250 nan 0.000 0.440 61 N N 0.952 119.651 118.700 -0.003 0.000 2.120 61 N HA -0.210 4.530 4.740 0.000 0.000 0.188 61 N C 1.709 177.220 175.510 0.002 0.000 1.024 61 N CA 1.502 54.556 53.050 0.006 0.000 0.852 61 N CB -0.259 38.235 38.487 0.012 0.000 1.003 61 N HN 0.322 nan 8.380 nan 0.000 0.424 62 M N 0.535 120.145 119.600 0.016 0.000 2.117 62 M HA -0.092 4.388 4.480 0.000 0.000 0.262 62 M C 1.925 178.163 176.300 -0.103 0.000 1.065 62 M CA 1.858 57.167 55.300 0.016 0.000 1.114 62 M CB -0.439 32.230 32.600 0.114 0.000 1.361 62 M HN 0.154 nan 8.290 nan 0.000 0.408 63 G N 0.172 108.897 108.800 -0.124 0.000 2.440 63 G HA2 -0.229 3.732 3.960 0.000 0.000 0.218 63 G HA3 -0.229 3.732 3.960 0.000 0.000 0.218 63 G C 1.304 176.062 174.900 -0.237 0.000 1.154 63 G CA 0.885 45.731 45.100 -0.422 0.000 0.767 63 G HN 0.483 nan 8.290 nan 0.000 0.552 64 E N 0.352 120.493 120.200 -0.098 0.000 2.106 64 E HA -0.035 4.315 4.350 0.000 0.000 0.192 64 E C 2.598 179.155 176.600 -0.071 0.000 0.984 64 E CA 0.387 56.747 56.400 -0.067 0.000 0.806 64 E CB -0.153 29.531 29.700 -0.026 0.000 0.750 64 E HN 0.530 nan 8.360 nan 0.000 0.458 65 I N 0.824 121.355 120.570 -0.066 0.000 2.202 65 I HA -0.273 3.897 4.170 0.000 0.000 0.242 65 I C 2.463 178.533 176.117 -0.079 0.000 1.091 65 I CA 0.803 62.073 61.300 -0.049 0.000 1.368 65 I CB -0.255 37.732 38.000 -0.021 0.000 1.058 65 I HN 0.045 nan 8.210 nan 0.000 0.410 66 L N 0.677 121.817 121.223 -0.139 0.000 2.012 66 L HA -0.278 4.062 4.340 0.000 0.000 0.210 66 L C 2.628 179.413 176.870 -0.142 0.000 1.073 66 L CA 1.679 56.417 54.840 -0.170 0.000 0.748 66 L CB -0.583 41.288 42.059 -0.314 0.000 0.891 66 L HN 0.227 nan 8.230 nan 0.000 0.431 67 K N 0.260 120.571 120.400 -0.148 0.000 2.057 67 K HA -0.165 4.155 4.320 0.000 0.000 0.207 67 K C 2.080 178.638 176.600 -0.069 0.000 1.049 67 K CA 1.284 57.507 56.287 -0.107 0.000 0.931 67 K CB -0.127 32.315 32.500 -0.097 0.000 0.714 67 K HN 0.256 nan 8.250 nan 0.000 0.440 68 A N 0.560 123.344 122.820 -0.059 0.000 2.070 68 A HA -0.019 4.301 4.320 0.000 0.000 0.220 68 A C 2.036 179.598 177.584 -0.035 0.000 1.159 68 A CA 1.610 53.624 52.037 -0.039 0.000 0.656 68 A CB -0.505 18.478 19.000 -0.029 0.000 0.800 68 A HN 0.454 nan 8.150 nan 0.000 0.453 69 A N -1.812 120.981 122.820 -0.044 0.000 2.307 69 A HA 0.450 4.770 4.320 0.000 0.000 0.218 69 A C 1.587 179.146 177.584 -0.041 0.000 1.228 69 A CA 0.969 52.984 52.037 -0.037 0.000 0.857 69 A CB -0.857 18.121 19.000 -0.037 0.000 0.897 69 A HN 1.813 nan 8.150 nan 0.000 0.495 70 G N -1.673 107.099 108.800 -0.047 0.000 2.147 70 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 70 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 70 G C 0.174 175.041 174.900 -0.054 0.000 1.005 70 G CA 0.256 45.329 45.100 -0.044 0.000 0.713 70 G HN 0.638 nan 8.290 nan 0.000 0.515 71 C N -0.243 119.011 119.300 -0.076 0.000 2.871 71 C HA 0.955 5.415 4.460 0.000 0.000 0.351 71 C C 0.191 175.100 174.990 -0.136 0.000 1.338 71 C CA 0.188 59.153 59.018 -0.088 0.000 1.686 71 C CB 1.842 29.529 27.740 -0.088 0.000 2.135 71 C HN 0.795 nan 8.230 nan 0.000 0.476 72 D N -1.556 118.756 120.400 -0.147 0.000 2.798 72 D HA 0.387 5.027 4.640 0.000 0.000 0.308 72 D C 0.043 176.197 176.300 -0.243 0.000 1.187 72 D CA -0.674 53.180 54.000 -0.243 0.000 1.033 72 D CB -0.119 40.605 40.800 -0.125 0.000 1.445 72 D HN 0.241 nan 8.370 nan 0.000 0.550 73 F N -0.104 119.798 119.950 -0.079 0.000 2.333 73 F HA -0.035 4.492 4.527 0.000 0.000 0.300 73 F C 2.583 178.411 175.800 0.046 0.000 1.083 73 F CA 1.566 59.505 58.000 -0.101 0.000 1.395 73 F CB -0.804 37.928 39.000 -0.447 0.000 1.056 73 F HN 0.531 nan 8.300 nan 0.000 0.529 74 T N -2.790 111.853 114.554 0.148 0.000 3.007 74 T HA -0.150 4.200 4.350 0.000 0.000 0.270 74 T C 1.546 176.300 174.700 0.089 0.000 1.107 74 T CA 1.241 63.407 62.100 0.110 0.000 1.118 74 T CB -0.485 68.408 68.868 0.042 0.000 0.889 74 T HN 0.304 nan 8.240 nan 0.000 0.506 75 N N 0.965 119.705 118.700 0.066 0.000 2.412 75 N HA 0.089 4.829 4.740 0.000 0.000 0.184 75 N C -0.088 175.458 175.510 0.061 0.000 1.101 75 N CA 0.097 53.168 53.050 0.035 0.000 0.881 75 N CB 0.339 38.821 38.487 -0.009 0.000 0.969 75 N HN 0.332 nan 8.380 nan 0.000 0.459 76 V N 2.239 122.240 119.914 0.144 0.000 2.508 76 V HA 0.015 4.135 4.120 0.000 0.000 0.281 76 V C 1.526 177.679 176.094 0.099 0.000 1.041 76 V CA -0.034 62.360 62.300 0.157 0.000 1.016 76 V CB 1.491 33.524 31.823 0.349 0.000 0.984 76 V HN 0.048 nan 8.190 nan 0.000 0.478 77 V N 1.298 121.240 119.914 0.047 0.000 3.621 77 V HA 0.483 4.603 4.120 0.000 0.000 0.263 77 V C 0.329 176.438 176.094 0.026 0.000 1.272 77 V CA 0.337 62.655 62.300 0.031 0.000 1.080 77 V CB 0.182 32.012 31.823 0.012 0.000 0.816 77 V HN 0.701 nan 8.190 nan 0.000 0.451 78 K N 1.754 122.167 120.400 0.023 0.000 2.550 78 K HA 0.631 4.951 4.320 0.000 0.000 0.252 78 K C -0.674 175.945 176.600 0.032 0.000 0.943 78 K CA 0.509 56.812 56.287 0.026 0.000 0.806 78 K CB 1.931 34.452 32.500 0.035 0.000 1.289 78 K HN 0.520 nan 8.250 nan 0.000 0.435 79 T N -0.766 113.804 114.554 0.027 0.000 2.916 79 T HA 0.741 5.091 4.350 0.000 0.000 0.292 79 T C -0.787 173.935 174.700 0.037 0.000 1.064 79 T CA -0.726 61.402 62.100 0.047 0.000 1.011 79 T CB 1.734 70.644 68.868 0.071 0.000 1.152 79 T HN 0.360 nan 8.240 nan 0.000 0.510 80 T N 1.381 115.954 114.554 0.031 0.000 2.879 80 T HA 0.565 4.915 4.350 0.000 0.000 0.290 80 T C -0.846 173.817 174.700 -0.061 0.000 0.993 80 T CA -0.562 61.529 62.100 -0.016 0.000 0.975 80 T CB 1.387 70.255 68.868 -0.001 0.000 0.981 80 T HN 0.641 nan 8.240 nan 0.000 0.439 81 V N 5.331 125.171 119.914 -0.123 0.000 2.334 81 V HA 0.432 4.553 4.120 0.000 0.000 0.281 81 V C -0.374 175.571 176.094 -0.249 0.000 1.016 81 V CA -0.712 61.516 62.300 -0.120 0.000 0.832 81 V CB 0.962 32.733 31.823 -0.088 0.000 0.999 81 V HN 0.718 nan 8.190 nan 0.000 0.439 82 L N 6.727 127.814 121.223 -0.227 0.000 2.262 82 L HA 0.562 4.902 4.340 0.000 0.000 0.288 82 L C -0.427 176.366 176.870 -0.127 0.000 1.035 82 L CA -0.132 54.541 54.840 -0.277 0.000 0.820 82 L CB 1.038 42.974 42.059 -0.206 0.000 1.204 82 L HN 0.401 nan 8.230 nan 0.000 0.424 83 L N 2.109 123.276 121.223 -0.093 0.000 2.331 83 L HA 0.539 4.879 4.340 0.000 0.000 0.275 83 L C 1.162 178.030 176.870 -0.003 0.000 1.022 83 L CA -0.368 54.459 54.840 -0.022 0.000 0.812 83 L CB 1.915 43.984 42.059 0.018 0.000 1.257 83 L HN 0.710 nan 8.230 nan 0.000 0.435 84 A N 0.699 123.523 122.820 0.006 0.000 2.016 84 A HA -0.030 4.290 4.320 0.000 0.000 0.217 84 A C 0.433 178.029 177.584 0.020 0.000 1.162 84 A CA 0.993 53.038 52.037 0.013 0.000 0.662 84 A CB -0.107 18.900 19.000 0.011 0.000 0.812 84 A HN 0.728 nan 8.150 nan 0.000 0.450 85 D N -1.312 119.103 120.400 0.025 0.000 2.602 85 D HA 0.287 4.927 4.640 0.000 0.000 0.245 85 D C 0.365 176.691 176.300 0.043 0.000 1.325 85 D CA -0.581 53.436 54.000 0.030 0.000 0.952 85 D CB 1.100 41.916 40.800 0.027 0.000 1.317 85 D HN -0.040 nan 8.370 nan 0.000 0.577 86 I N 3.835 124.428 120.570 0.038 0.000 2.399 86 I HA -0.214 3.956 4.170 0.000 0.000 0.254 86 I C 1.371 177.527 176.117 0.066 0.000 1.146 86 I CA 1.245 62.569 61.300 0.041 0.000 1.412 86 I CB -0.020 37.980 38.000 0.000 0.000 1.076 86 I HN 0.336 nan 8.210 nan 0.000 0.432 87 N N 0.517 119.249 118.700 0.053 0.000 2.550 87 N HA -0.107 4.633 4.740 0.000 0.000 0.186 87 N C 0.898 176.461 175.510 0.088 0.000 1.110 87 N CA 0.707 53.794 53.050 0.062 0.000 0.912 87 N CB -0.309 38.200 38.487 0.036 0.000 0.968 87 N HN 0.409 nan 8.380 nan 0.000 0.448 88 D N -0.579 119.876 120.400 0.092 0.000 2.349 88 D HA -0.015 4.625 4.640 0.000 0.000 0.224 88 D C 1.311 177.666 176.300 0.091 0.000 1.029 88 D CA -0.119 53.924 54.000 0.071 0.000 0.879 88 D CB -0.206 40.622 40.800 0.047 0.000 0.906 88 D HN 0.253 nan 8.370 nan 0.000 0.528 89 F N 1.287 121.222 119.950 -0.025 0.000 2.234 89 F HA -0.125 4.402 4.527 0.000 0.000 0.299 89 F C 1.755 177.532 175.800 -0.038 0.000 1.087 89 F CA 1.007 58.983 58.000 -0.040 0.000 1.340 89 F CB 0.127 39.099 39.000 -0.047 0.000 1.031 89 F HN -0.131 nan 8.300 nan 0.000 0.500 90 N N -0.058 118.662 118.700 0.033 0.000 2.216 90 N HA -0.120 4.620 4.740 0.000 0.000 0.183 90 N C 1.794 177.227 175.510 -0.128 0.000 1.017 90 N CA 1.791 54.794 53.050 -0.078 0.000 0.861 90 N CB -0.635 37.879 38.487 0.044 0.000 0.986 90 N HN 0.291 nan 8.380 nan 0.000 0.428 91 T N 1.080 115.592 114.554 -0.070 0.000 2.746 91 T HA -0.040 4.310 4.350 0.000 0.000 0.267 91 T C 2.177 176.832 174.700 -0.075 0.000 1.039 91 T CA 0.773 62.842 62.100 -0.051 0.000 1.142 91 T CB -0.187 68.671 68.868 -0.017 0.000 0.866 91 T HN -0.039 nan 8.240 nan 0.000 0.444 92 V N 2.356 122.198 119.914 -0.120 0.000 2.343 92 V HA -0.160 3.960 4.120 0.000 0.000 0.247 92 V C 2.520 178.523 176.094 -0.151 0.000 1.051 92 V CA 1.411 63.642 62.300 -0.115 0.000 1.036 92 V CB -0.607 31.137 31.823 -0.132 0.000 0.654 92 V HN 0.423 nan 8.190 nan 0.000 0.451 93 N N 0.280 118.764 118.700 -0.359 0.000 2.104 93 N HA -0.183 4.557 4.740 0.000 0.000 0.190 93 N C 1.861 177.319 175.510 -0.086 0.000 1.024 93 N CA 1.603 54.456 53.050 -0.329 0.000 0.853 93 N CB -0.217 37.963 38.487 -0.512 0.000 1.008 93 N HN 0.618 nan 8.380 nan 0.000 0.424 94 E N -0.022 120.131 120.200 -0.078 0.000 2.110 94 E HA -0.109 4.241 4.350 0.000 0.000 0.193 94 E C 1.719 178.340 176.600 0.035 0.000 0.988 94 E CA 0.589 56.978 56.400 -0.018 0.000 0.804 94 E CB 0.068 29.753 29.700 -0.025 0.000 0.745 94 E HN 0.282 nan 8.360 nan 0.000 0.458 95 I N 0.326 120.931 120.570 0.059 0.000 2.286 95 I HA -0.227 3.943 4.170 0.000 0.000 0.245 95 I C 2.259 178.516 176.117 0.234 0.000 1.104 95 I CA 1.208 62.581 61.300 0.123 0.000 1.397 95 I CB -1.180 36.890 38.000 0.116 0.000 1.072 95 I HN 0.146 nan 8.210 nan 0.000 0.417 96 Y N 2.290 122.644 120.300 0.090 0.000 2.151 96 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 96 Y C 2.479 178.523 175.900 0.240 0.000 1.166 96 Y CA 1.930 60.140 58.100 0.184 0.000 1.163 96 Y CB -0.094 38.413 38.460 0.079 0.000 0.974 96 Y HN 0.073 nan 8.280 nan 0.000 0.511 97 K N -0.052 120.521 120.400 0.289 0.000 2.504 97 K HA -0.144 4.176 4.320 0.000 0.000 0.195 97 K C 1.669 178.286 176.600 0.028 0.000 1.036 97 K CA 0.990 57.392 56.287 0.191 0.000 0.984 97 K CB -0.068 32.510 32.500 0.130 0.000 0.788 97 K HN 0.575 nan 8.250 nan 0.000 0.488 98 Q N -1.057 118.700 119.800 -0.073 0.000 2.435 98 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 98 Q C 0.653 176.240 176.000 -0.689 0.000 0.956 98 Q CA 1.003 56.596 55.803 -0.350 0.000 0.917 98 Q CB 0.246 28.723 28.738 -0.435 0.000 0.997 98 Q HN 0.412 nan 8.270 nan 0.000 0.497 99 Y N -2.032 118.016 120.300 -0.419 0.000 2.638 99 Y HA 0.176 4.726 4.550 0.000 0.000 0.275 99 Y C 0.202 175.547 175.900 -0.925 0.000 1.122 99 Y CA -0.386 57.170 58.100 -0.905 0.000 1.266 99 Y CB 0.778 38.311 38.460 -1.545 0.000 1.317 99 Y HN -0.111 nan 8.280 nan 0.000 0.501 100 F N 1.465 121.293 119.950 -0.202 0.000 2.404 100 F HA 0.368 4.895 4.527 0.000 0.000 0.354 100 F C 0.934 176.799 175.800 0.109 0.000 1.122 100 F CA -0.611 57.361 58.000 -0.047 0.000 1.080 100 F CB 1.205 40.190 39.000 -0.025 0.000 1.131 100 F HN -0.222 nan 8.300 nan 0.000 0.471 101 K N 0.969 121.418 120.400 0.082 0.000 2.387 101 K HA 0.236 4.556 4.320 0.000 0.000 0.197 101 K C 0.159 176.553 176.600 -0.344 0.000 1.127 101 K CA 0.440 56.722 56.287 -0.008 0.000 0.950 101 K CB 0.539 33.013 32.500 -0.044 0.000 1.017 101 K HN 0.649 nan 8.250 nan 0.000 0.519 102 S N -0.726 114.549 115.700 -0.708 0.000 2.636 102 S HA 0.289 4.759 4.470 0.000 0.000 0.268 102 S C -1.074 173.084 174.600 -0.735 0.000 1.159 102 S CA -0.807 56.828 58.200 -0.942 0.000 0.815 102 S CB 0.909 63.899 63.200 -0.350 0.000 1.130 102 S HN 0.274 nan 8.310 nan 0.000 0.471 103 N N -0.143 118.285 118.700 -0.454 0.000 2.705 103 N HA -0.153 4.587 4.740 0.000 0.000 0.255 103 N C -0.975 174.470 175.510 -0.109 0.000 1.008 103 N CA 0.559 53.505 53.050 -0.173 0.000 0.742 103 N CB -1.583 36.848 38.487 -0.094 0.000 0.906 103 N HN 0.489 nan 8.380 nan 0.000 0.541 104 F N 0.379 120.374 119.950 0.074 0.000 2.553 104 F HA 0.207 4.734 4.527 0.000 0.000 0.356 104 F C -1.020 174.792 175.800 0.020 0.000 1.142 104 F CA -1.558 56.483 58.000 0.068 0.000 1.322 104 F CB 0.012 39.057 39.000 0.076 0.000 1.126 104 F HN -0.003 nan 8.300 nan 0.000 0.599 105 P HA 0.129 nan 4.420 nan 0.000 0.269 105 P C -0.765 176.573 177.300 0.063 0.000 1.209 105 P CA -0.341 62.786 63.100 0.046 0.000 0.776 105 P CB 0.449 32.099 31.700 -0.083 0.000 0.876 106 A N 2.999 125.848 122.820 0.048 0.000 2.507 106 A HA 0.313 4.633 4.320 0.000 0.000 0.235 106 A C 0.395 177.992 177.584 0.021 0.000 1.070 106 A CA 0.489 52.549 52.037 0.038 0.000 0.768 106 A CB -0.216 18.806 19.000 0.036 0.000 1.011 106 A HN 0.624 nan 8.150 nan 0.000 0.502 107 R N -0.161 120.347 120.500 0.013 0.000 2.668 107 R HA 0.613 4.953 4.340 0.000 0.000 0.272 107 R C -1.165 175.147 176.300 0.020 0.000 1.019 107 R CA -0.071 56.028 56.100 -0.003 0.000 0.894 107 R CB 1.957 32.220 30.300 -0.062 0.000 1.228 107 R HN 1.138 nan 8.270 nan 0.000 0.460 108 A N 1.654 124.497 122.820 0.039 0.000 2.401 108 A HA 0.918 5.238 4.320 0.000 0.000 0.310 108 A C -1.521 176.098 177.584 0.058 0.000 1.075 108 A CA -0.371 51.724 52.037 0.097 0.000 0.746 108 A CB 1.967 21.079 19.000 0.187 0.000 1.277 108 A HN 0.802 nan 8.150 nan 0.000 0.425 109 A N 0.895 123.782 122.820 0.111 0.000 2.488 109 A HA 0.898 5.219 4.320 0.000 0.000 0.298 109 A C -1.115 176.561 177.584 0.153 0.000 1.044 109 A CA -0.448 51.598 52.037 0.014 0.000 0.693 109 A CB 0.867 19.911 19.000 0.074 0.000 1.272 109 A HN 2.086 nan 8.150 nan 0.000 0.402 110 Y N -1.474 118.827 120.300 0.002 0.000 2.741 110 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 110 Y C -0.854 175.047 175.900 0.001 0.000 1.226 110 Y CA -0.917 57.174 58.100 -0.016 0.000 1.072 110 Y CB 0.887 39.334 38.460 -0.021 0.000 1.331 110 Y HN 0.712 nan 8.280 nan 0.000 0.453 111 Q N 2.284 122.194 119.800 0.184 0.000 2.271 111 Q HA 0.685 5.025 4.340 0.000 0.000 0.258 111 Q C -0.807 175.288 176.000 0.158 0.000 0.936 111 Q CA -0.967 54.897 55.803 0.102 0.000 0.909 111 Q CB 1.910 30.686 28.738 0.064 0.000 1.253 111 Q HN 0.820 nan 8.270 nan 0.000 0.440 112 V N 0.376 120.354 119.914 0.106 0.000 3.211 112 V HA 0.724 4.844 4.120 0.000 0.000 0.319 112 V C 0.627 176.756 176.094 0.058 0.000 1.096 112 V CA 0.232 62.597 62.300 0.108 0.000 1.029 112 V CB 0.955 32.836 31.823 0.096 0.000 1.137 112 V HN 0.919 nan 8.190 nan 0.000 0.453 113 A N 0.699 123.548 122.820 0.047 0.000 1.970 113 A HA 0.750 5.070 4.320 0.000 0.000 0.216 113 A C 1.182 178.779 177.584 0.022 0.000 1.170 113 A CA 1.122 53.177 52.037 0.030 0.000 0.645 113 A CB -0.459 18.555 19.000 0.024 0.000 0.816 113 A HN 2.270 nan 8.150 nan 0.000 0.447 114 A N -1.546 121.286 122.820 0.021 0.000 2.594 114 A HA 0.573 4.893 4.320 0.000 0.000 0.296 114 A C -1.619 175.970 177.584 0.008 0.000 1.056 114 A CA -0.477 51.568 52.037 0.013 0.000 0.693 114 A CB 0.568 19.574 19.000 0.011 0.000 1.278 114 A HN 0.195 nan 8.150 nan 0.000 0.408 115 L N 1.092 122.317 121.223 0.002 0.000 2.303 115 L HA 0.726 5.066 4.340 0.000 0.000 0.266 115 L C -2.235 174.631 176.870 -0.006 0.000 1.011 115 L CA -2.063 52.774 54.840 -0.005 0.000 0.818 115 L CB 0.826 42.879 42.059 -0.009 0.000 1.326 115 L HN 0.494 nan 8.230 nan 0.000 0.435 116 P HA 0.138 nan 4.420 nan 0.000 0.266 116 P C -0.243 177.056 177.300 -0.002 0.000 1.195 116 P CA 0.007 63.100 63.100 -0.011 0.000 0.768 116 P CB 0.292 31.976 31.700 -0.027 0.000 0.838 117 K N 1.738 122.140 120.400 0.004 0.000 3.274 117 K HA -0.228 4.092 4.320 0.000 0.000 0.300 117 K C 0.954 177.558 176.600 0.007 0.000 1.230 117 K CA 0.885 57.178 56.287 0.009 0.000 0.884 117 K CB -2.323 30.184 32.500 0.012 0.000 1.242 117 K HN 1.020 nan 8.250 nan 0.000 0.467 118 G N 0.150 108.953 108.800 0.006 0.000 2.153 118 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 118 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 118 G C 0.187 175.091 174.900 0.006 0.000 0.994 118 G CA 0.560 45.663 45.100 0.006 0.000 0.698 118 G HN 0.370 nan 8.290 nan 0.000 0.521 119 S N -0.413 115.289 115.700 0.004 0.000 2.566 119 S HA 0.285 4.755 4.470 0.000 0.000 0.280 119 S C 1.499 176.101 174.600 0.002 0.000 1.343 119 S CA -0.094 58.107 58.200 0.003 0.000 1.036 119 S CB 0.816 64.015 63.200 -0.002 0.000 0.866 119 S HN 0.401 nan 8.310 nan 0.000 0.526 120 R N 0.420 120.922 120.500 0.004 0.000 2.290 120 R HA 0.422 4.762 4.340 0.000 0.000 0.197 120 R C 0.302 176.602 176.300 0.001 0.000 0.913 120 R CA 0.229 56.332 56.100 0.005 0.000 1.040 120 R CB -0.465 29.840 30.300 0.008 0.000 0.992 120 R HN 0.678 nan 8.270 nan 0.000 0.500 121 I N -0.324 120.244 120.570 -0.004 0.000 2.787 121 I HA 0.221 4.391 4.170 0.000 0.000 0.294 121 I C -1.851 174.258 176.117 -0.013 0.000 1.365 121 I CA -0.638 60.656 61.300 -0.010 0.000 1.029 121 I CB 2.687 40.686 38.000 -0.002 0.000 1.313 121 I HN -0.100 nan 8.210 nan 0.000 0.431 122 E N 7.464 127.648 120.200 -0.026 0.000 2.256 122 E HA 0.600 4.950 4.350 0.000 0.000 0.268 122 E C -1.849 174.739 176.600 -0.021 0.000 0.877 122 E CA -0.689 55.697 56.400 -0.023 0.000 0.757 122 E CB 2.095 31.774 29.700 -0.035 0.000 1.183 122 E HN 0.584 nan 8.360 nan 0.000 0.418 123 I N 4.421 124.995 120.570 0.007 0.000 2.447 123 I HA 0.251 4.421 4.170 0.000 0.000 0.287 123 I C -0.088 176.056 176.117 0.045 0.000 1.023 123 I CA -0.674 60.646 61.300 0.034 0.000 1.083 123 I CB 1.694 39.744 38.000 0.084 0.000 1.245 123 I HN 0.545 nan 8.210 nan 0.000 0.434 124 E N 6.465 126.690 120.200 0.042 0.000 2.232 124 E HA 0.910 5.260 4.350 0.000 0.000 0.264 124 E C -1.140 175.509 176.600 0.081 0.000 0.973 124 E CA -0.926 55.509 56.400 0.058 0.000 0.849 124 E CB 2.668 32.397 29.700 0.048 0.000 1.198 124 E HN 0.606 nan 8.360 nan 0.000 0.407 125 A N 0.861 123.734 122.820 0.089 0.000 2.610 125 A HA 0.537 4.858 4.320 0.000 0.000 0.291 125 A C -1.531 176.089 177.584 0.061 0.000 1.086 125 A CA -0.753 51.336 52.037 0.087 0.000 0.677 125 A CB 1.798 20.870 19.000 0.120 0.000 1.278 125 A HN 0.357 nan 8.150 nan 0.000 0.414 126 V N 0.429 120.356 119.914 0.022 0.000 2.540 126 V HA 0.812 4.932 4.120 0.000 0.000 0.302 126 V C 0.315 176.372 176.094 -0.063 0.000 1.035 126 V CA 0.071 62.323 62.300 -0.079 0.000 0.873 126 V CB 1.332 33.091 31.823 -0.106 0.000 0.992 126 V HN 1.675 nan 8.190 nan 0.000 0.428 127 A N 5.307 128.063 122.820 -0.107 0.000 2.423 127 A HA 0.954 5.274 4.320 0.000 0.000 0.304 127 A C -1.260 176.266 177.584 -0.097 0.000 1.104 127 A CA -0.622 51.378 52.037 -0.062 0.000 0.757 127 A CB 1.587 20.571 19.000 -0.027 0.000 1.313 127 A HN 0.579 nan 8.150 nan 0.000 0.423 128 I N 1.304 121.839 120.570 -0.058 0.000 2.389 128 I HA 0.277 4.447 4.170 0.000 0.000 0.288 128 I C 0.318 176.412 176.117 -0.038 0.000 0.999 128 I CA -0.308 60.958 61.300 -0.056 0.000 1.129 128 I CB 1.091 39.068 38.000 -0.038 0.000 1.288 128 I HN 0.801 nan 8.210 nan 0.000 0.444 129 Q N 2.890 122.666 119.800 -0.039 0.000 2.315 129 Q HA 0.197 4.537 4.340 0.000 0.000 0.289 129 Q C 0.694 176.680 176.000 -0.022 0.000 1.044 129 Q CA 0.237 56.022 55.803 -0.030 0.000 0.920 129 Q CB 1.028 29.751 28.738 -0.025 0.000 1.214 129 Q HN 0.866 nan 8.270 nan 0.000 0.392 130 G N 3.524 112.311 108.800 -0.021 0.000 2.621 130 G HA2 0.330 4.290 3.960 0.000 0.000 0.271 130 G HA3 0.330 4.290 3.960 0.000 0.000 0.271 130 G C -2.172 172.720 174.900 -0.013 0.000 1.236 130 G CA -0.769 44.322 45.100 -0.016 0.000 0.958 130 G HN 0.536 nan 8.290 nan 0.000 0.512 131 P HA 0.410 nan 4.420 nan 0.000 0.281 131 P C -1.018 176.277 177.300 -0.008 0.000 1.249 131 P CA -0.352 62.742 63.100 -0.010 0.000 0.810 131 P CB 1.626 33.321 31.700 -0.009 0.000 1.008 132 L N 1.159 122.378 121.223 -0.007 0.000 2.356 132 L HA 0.383 4.723 4.340 0.000 0.000 0.277 132 L C 0.583 177.451 176.870 -0.004 0.000 0.996 132 L CA -0.535 54.302 54.840 -0.005 0.000 0.822 132 L CB 2.077 44.134 42.059 -0.003 0.000 1.256 132 L HN 0.360 nan 8.230 nan 0.000 0.413 133 T N 1.501 116.053 114.554 -0.003 0.000 2.749 133 T HA 0.354 4.705 4.350 0.000 0.000 0.287 133 T C -0.135 174.564 174.700 -0.001 0.000 0.970 133 T CA -0.140 61.958 62.100 -0.003 0.000 0.980 133 T CB 0.546 69.413 68.868 -0.002 0.000 0.924 133 T HN 0.532 nan 8.240 nan 0.000 0.456 134 T N 4.851 119.403 114.554 -0.003 0.000 2.744 134 T HA 0.679 5.029 4.350 0.000 0.000 0.291 134 T C 0.132 174.831 174.700 -0.000 0.000 0.957 134 T CA -0.529 61.570 62.100 -0.002 0.000 1.002 134 T CB 1.063 69.927 68.868 -0.006 0.000 0.919 134 T HN 0.815 nan 8.240 nan 0.000 0.468 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.005 0.000 0.836 135 A CB 0.000 19.003 19.000 0.005 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486