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 1tq8_1_E DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXAPIYEI LHDAKERAHN AGAKNVEERP IVGAPVDALV DATA SEQUENCE NLADEEKADL LVVGNVGLST IAGRLLGSVP ANVSRRAKVD VLIVHTT 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.589 174.600 -0.018 0.000 1.055 13 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 13 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 14 L N 4.429 125.636 121.223 -0.026 0.000 2.499 14 L HA 0.315 4.655 4.340 0.000 0.000 0.273 14 L C 0.181 177.024 176.870 -0.045 0.000 1.195 14 L CA 0.185 55.005 54.840 -0.033 0.000 0.882 14 L CB 0.687 42.719 42.059 -0.045 0.000 1.133 14 L HN 0.550 nan 8.230 nan 0.000 0.483 15 S N 3.996 119.672 115.700 -0.040 0.000 2.690 15 S HA 0.763 5.234 4.470 0.000 0.000 0.291 15 S C 0.085 174.625 174.600 -0.099 0.000 1.138 15 S CA -0.643 57.528 58.200 -0.048 0.000 1.013 15 S CB 1.701 64.892 63.200 -0.016 0.000 1.053 15 S HN 0.827 nan 8.310 nan 0.000 0.539 16 A N 0.611 123.367 122.820 -0.106 0.000 2.346 16 A HA 0.433 4.753 4.320 0.000 0.000 0.255 16 A C -0.396 177.129 177.584 -0.099 0.000 1.113 16 A CA -0.561 51.366 52.037 -0.183 0.000 0.798 16 A CB -0.430 18.507 19.000 -0.105 0.000 1.073 16 A HN 0.808 nan 8.150 nan 0.000 0.502 17 Y N -0.019 120.287 120.300 0.010 0.000 2.425 17 Y HA 0.112 4.662 4.550 0.000 0.000 0.331 17 Y C 1.325 177.228 175.900 0.004 0.000 1.157 17 Y CA 0.005 58.111 58.100 0.010 0.000 1.372 17 Y CB 0.898 39.363 38.460 0.009 0.000 1.253 17 Y HN 0.695 nan 8.280 nan 0.000 0.536 18 K N 0.621 121.131 120.400 0.182 0.000 2.350 18 K HA 0.138 4.459 4.320 0.000 0.000 0.196 18 K C -0.221 176.414 176.600 0.059 0.000 1.084 18 K CA 0.555 56.897 56.287 0.091 0.000 0.967 18 K CB 0.622 33.161 32.500 0.065 0.000 0.950 18 K HN 0.451 nan 8.250 nan 0.000 0.512 19 T N 1.861 116.443 114.554 0.047 0.000 2.930 19 T HA 0.326 4.676 4.350 0.000 0.000 0.313 19 T C -0.813 173.864 174.700 -0.038 0.000 1.019 19 T CA -0.592 61.510 62.100 0.003 0.000 1.004 19 T CB 1.853 70.717 68.868 -0.008 0.000 0.987 19 T HN -0.246 nan 8.240 nan 0.000 0.456 20 V N 3.802 123.691 119.914 -0.040 0.000 2.398 20 V HA 0.490 4.610 4.120 0.000 0.000 0.286 20 V C -0.031 176.024 176.094 -0.064 0.000 1.026 20 V CA -0.768 61.484 62.300 -0.079 0.000 0.868 20 V CB 1.679 33.467 31.823 -0.057 0.000 0.982 20 V HN 0.675 nan 8.190 nan 0.000 0.443 21 V N 5.875 125.742 119.914 -0.078 0.000 2.357 21 V HA 0.500 4.620 4.120 0.000 0.000 0.284 21 V C -0.153 175.907 176.094 -0.055 0.000 1.018 21 V CA -0.506 61.759 62.300 -0.058 0.000 0.841 21 V CB 1.783 33.571 31.823 -0.058 0.000 0.991 21 V HN 0.625 nan 8.190 nan 0.000 0.437 22 V N 4.628 124.518 119.914 -0.040 0.000 2.715 22 V HA 0.949 5.069 4.120 0.000 0.000 0.310 22 V C 0.386 176.465 176.094 -0.025 0.000 1.054 22 V CA 0.012 62.292 62.300 -0.033 0.000 0.928 22 V CB 2.071 33.879 31.823 -0.025 0.000 1.007 22 V HN 0.917 nan 8.190 nan 0.000 0.437 23 G N 2.517 111.303 108.800 -0.023 0.000 2.388 23 G HA2 0.633 4.593 3.960 0.000 0.000 0.330 23 G HA3 0.633 4.593 3.960 0.000 0.000 0.330 23 G C -0.637 174.256 174.900 -0.012 0.000 1.142 23 G CA -0.180 44.909 45.100 -0.018 0.000 0.908 23 G HN 1.019 nan 8.290 nan 0.000 0.473 24 T N -0.783 113.765 114.554 -0.010 0.000 2.894 24 T HA 0.482 4.832 4.350 0.000 0.000 0.309 24 T C -0.972 173.726 174.700 -0.004 0.000 1.208 24 T CA -0.430 61.667 62.100 -0.005 0.000 1.016 24 T CB 2.036 70.904 68.868 0.001 0.000 1.192 24 T HN 0.580 nan 8.240 nan 0.000 0.491 25 D N 0.843 121.242 120.400 -0.001 0.000 2.594 25 D HA 0.287 4.927 4.640 0.000 0.000 0.256 25 D C 1.279 177.581 176.300 0.004 0.000 1.393 25 D CA 0.563 54.563 54.000 -0.001 0.000 0.797 25 D CB -0.045 40.752 40.800 -0.004 0.000 1.110 25 D HN 1.149 nan 8.370 nan 0.000 0.495 26 G N 1.192 109.996 108.800 0.007 0.000 2.284 26 G HA2 -0.322 3.638 3.960 0.000 0.000 0.230 26 G HA3 -0.322 3.638 3.960 0.000 0.000 0.230 26 G C 0.541 175.445 174.900 0.007 0.000 1.021 26 G CA 0.382 45.488 45.100 0.009 0.000 0.619 26 G HN 0.982 nan 8.290 nan 0.000 0.510 27 S N 0.776 116.478 115.700 0.004 0.000 2.569 27 S HA 0.271 4.741 4.470 0.000 0.000 0.274 27 S C 1.045 175.647 174.600 0.003 0.000 1.353 27 S CA 0.786 58.987 58.200 0.002 0.000 1.023 27 S CB 0.934 64.134 63.200 0.000 0.000 0.876 27 S HN 0.246 nan 8.310 nan 0.000 0.540 28 D N 1.097 121.499 120.400 0.003 0.000 2.178 28 D HA -0.106 4.534 4.640 0.000 0.000 0.201 28 D C 2.072 178.374 176.300 0.003 0.000 0.980 28 D CA 1.550 55.552 54.000 0.003 0.000 0.842 28 D CB -0.365 40.437 40.800 0.003 0.000 0.948 28 D HN 0.639 nan 8.370 nan 0.000 0.472 29 S N 0.183 115.884 115.700 0.002 0.000 2.359 29 S HA -0.104 4.367 4.470 0.000 0.000 0.224 29 S C 1.295 175.896 174.600 0.001 0.000 1.035 29 S CA 0.782 58.982 58.200 0.001 0.000 1.018 29 S CB 0.023 63.223 63.200 0.000 0.000 0.876 29 S HN 0.068 nan 8.310 nan 0.000 0.448 33 A N 1.759 124.581 122.820 0.003 0.000 1.933 33 A HA -0.050 4.271 4.320 0.000 0.000 0.218 33 A C 2.134 179.718 177.584 0.000 0.000 1.175 33 A CA 1.899 53.936 52.037 0.000 0.000 0.628 33 A CB -0.466 18.532 19.000 -0.004 0.000 0.814 33 A HN 0.058 nan 8.150 nan 0.000 0.444 34 V N 0.675 120.591 119.914 0.002 0.000 2.261 34 V HA -0.261 3.859 4.120 0.000 0.000 0.246 34 V C 2.225 178.322 176.094 0.005 0.000 1.047 34 V CA 2.270 64.572 62.300 0.004 0.000 1.015 34 V CB -0.844 30.985 31.823 0.010 0.000 0.642 34 V HN 0.518 nan 8.190 nan 0.000 0.446 35 D N -0.173 120.232 120.400 0.008 0.000 2.116 35 D HA -0.221 4.419 4.640 0.000 0.000 0.193 35 D C 2.319 178.625 176.300 0.009 0.000 0.998 35 D CA 1.730 55.736 54.000 0.010 0.000 0.836 35 D CB -0.224 40.582 40.800 0.011 0.000 0.951 35 D HN 0.252 nan 8.370 nan 0.000 0.449 36 R N 1.263 121.769 120.500 0.010 0.000 2.066 36 R HA -0.014 4.326 4.340 0.000 0.000 0.232 36 R C 2.038 178.347 176.300 0.015 0.000 1.131 36 R CA 1.848 57.956 56.100 0.014 0.000 0.955 36 R CB -0.877 29.431 30.300 0.013 0.000 0.851 36 R HN 0.068 nan 8.270 nan 0.000 0.432 37 A N 0.234 123.058 122.820 0.006 0.000 1.933 37 A HA -0.023 4.297 4.320 0.000 0.000 0.218 37 A C 2.349 179.935 177.584 0.003 0.000 1.175 37 A CA 1.795 53.832 52.037 0.001 0.000 0.628 37 A CB -0.978 18.015 19.000 -0.013 0.000 0.814 37 A HN 0.510 nan 8.150 nan 0.000 0.444 38 A N -1.087 121.733 122.820 -0.001 0.000 1.855 38 A HA -0.185 4.135 4.320 0.000 0.000 0.215 38 A C 2.181 179.766 177.584 0.001 0.000 1.191 38 A CA 1.693 53.725 52.037 -0.009 0.000 0.613 38 A CB -0.590 18.403 19.000 -0.011 0.000 0.829 38 A HN 0.496 nan 8.150 nan 0.000 0.442 39 Q N 0.170 119.976 119.800 0.010 0.000 2.197 39 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 39 Q C 1.863 177.878 176.000 0.024 0.000 0.984 39 Q CA 1.998 57.810 55.803 0.015 0.000 0.869 39 Q CB -0.291 28.457 28.738 0.017 0.000 0.906 39 Q HN 0.751 nan 8.270 nan 0.000 0.426 40 I N 0.018 120.610 120.570 0.038 0.000 2.480 40 I HA -0.125 4.045 4.170 0.000 0.000 0.251 40 I C 2.431 178.587 176.117 0.064 0.000 1.124 40 I CA 0.646 61.986 61.300 0.067 0.000 1.444 40 I CB -0.446 37.621 38.000 0.112 0.000 1.098 40 I HN 0.097 nan 8.210 nan 0.000 0.428 41 A N 0.980 123.823 122.820 0.038 0.000 1.883 41 A HA 0.098 4.418 4.320 0.000 0.000 0.217 41 A C 1.701 179.294 177.584 0.015 0.000 1.186 41 A CA 1.471 53.523 52.037 0.024 0.000 0.624 41 A CB -1.174 17.823 19.000 -0.006 0.000 0.822 41 A HN 0.514 nan 8.150 nan 0.000 0.444 42 G N -2.227 106.575 108.800 0.004 0.000 2.692 42 G HA2 0.147 4.107 3.960 0.000 0.000 0.248 42 G HA3 0.147 4.107 3.960 0.000 0.000 0.248 42 G C 0.623 175.516 174.900 -0.011 0.000 1.340 42 G CA 0.311 45.411 45.100 -0.000 0.000 0.896 42 G HN 1.688 nan 8.290 nan 0.000 0.570 43 A N -0.975 121.841 122.820 -0.006 0.000 2.507 43 A HA 0.581 4.901 4.320 0.000 0.000 0.270 43 A C 0.901 178.484 177.584 -0.001 0.000 1.318 43 A CA 1.257 53.290 52.037 -0.008 0.000 0.924 43 A CB 0.021 19.021 19.000 -0.001 0.000 1.061 43 A HN 0.566 nan 8.150 nan 0.000 0.516 44 D N -0.866 119.535 120.400 0.002 0.000 2.538 44 D HA 0.425 5.065 4.640 0.000 0.000 0.241 44 D C 0.123 176.430 176.300 0.012 0.000 1.297 44 D CA 0.644 54.648 54.000 0.007 0.000 0.804 44 D CB 0.982 41.787 40.800 0.008 0.000 1.122 44 D HN 0.350 nan 8.370 nan 0.000 0.519 45 A N 0.408 123.235 122.820 0.011 0.000 2.449 45 A HA 0.560 4.880 4.320 0.000 0.000 0.302 45 A C -0.516 177.071 177.584 0.006 0.000 1.048 45 A CA -0.796 51.253 52.037 0.019 0.000 0.708 45 A CB 1.676 20.701 19.000 0.041 0.000 1.274 45 A HN -0.098 nan 8.150 nan 0.000 0.410 46 K N 0.151 120.554 120.400 0.006 0.000 2.295 46 K HA 0.365 4.685 4.320 0.000 0.000 0.270 46 K C -1.168 175.424 176.600 -0.013 0.000 1.011 46 K CA -0.151 56.132 56.287 -0.006 0.000 0.953 46 K CB 0.807 33.305 32.500 -0.004 0.000 0.956 46 K HN 0.457 nan 8.250 nan 0.000 0.477 47 L N 4.799 126.008 121.223 -0.023 0.000 2.415 47 L HA 0.377 4.717 4.340 0.000 0.000 0.268 47 L C -1.225 175.632 176.870 -0.023 0.000 0.984 47 L CA -0.158 54.666 54.840 -0.028 0.000 0.853 47 L CB 0.964 42.998 42.059 -0.042 0.000 1.215 47 L HN 0.490 nan 8.230 nan 0.000 0.419 48 I N 6.338 126.894 120.570 -0.023 0.000 2.307 48 I HA 0.324 4.494 4.170 0.000 0.000 0.287 48 I C -0.166 175.939 176.117 -0.020 0.000 1.054 48 I CA -0.319 60.970 61.300 -0.019 0.000 1.218 48 I CB 0.766 38.753 38.000 -0.023 0.000 1.398 48 I HN 0.467 nan 8.210 nan 0.000 0.475 49 I N 6.058 126.621 120.570 -0.011 0.000 2.337 49 I HA 0.374 4.544 4.170 0.000 0.000 0.291 49 I C 0.622 176.727 176.117 -0.021 0.000 1.046 49 I CA 0.039 61.332 61.300 -0.010 0.000 1.324 49 I CB 0.876 38.881 38.000 0.007 0.000 1.409 49 I HN 0.611 nan 8.210 nan 0.000 0.494 50 A N 5.105 127.909 122.820 -0.027 0.000 2.337 50 A HA 0.809 5.130 4.320 0.000 0.000 0.331 50 A C -0.420 177.145 177.584 -0.033 0.000 1.137 50 A CA -0.428 51.587 52.037 -0.036 0.000 0.807 50 A CB 1.820 20.800 19.000 -0.033 0.000 1.250 50 A HN 0.575 nan 8.150 nan 0.000 0.468 51 S N -0.516 115.159 115.700 -0.041 0.000 2.588 51 S HA 0.722 5.192 4.470 0.000 0.000 0.275 51 S C -0.616 173.979 174.600 -0.010 0.000 1.130 51 S CA 0.108 58.292 58.200 -0.027 0.000 0.855 51 S CB 1.579 64.759 63.200 -0.034 0.000 1.116 51 S HN 1.880 nan 8.310 nan 0.000 0.472 52 A N 2.467 125.291 122.820 0.006 0.000 2.289 52 A HA 0.524 4.845 4.320 0.000 0.000 0.298 52 A C -1.109 176.514 177.584 0.065 0.000 1.208 52 A CA -0.278 51.775 52.037 0.028 0.000 0.845 52 A CB -0.033 18.970 19.000 0.006 0.000 1.125 52 A HN 0.867 nan 8.150 nan 0.000 0.517 53 Y N 4.799 125.071 120.300 -0.045 0.000 2.636 53 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 53 Y C 0.836 176.723 175.900 -0.022 0.000 1.169 53 Y CA -0.813 57.265 58.100 -0.038 0.000 1.498 53 Y CB -0.193 38.244 38.460 -0.039 0.000 1.362 53 Y HN 0.682 nan 8.280 nan 0.000 0.494 54 L N 4.323 125.393 121.223 -0.255 0.000 2.021 54 L HA -0.166 4.174 4.340 0.000 0.000 0.215 54 L C -0.596 176.049 176.870 -0.374 0.000 1.074 54 L CA 0.617 55.311 54.840 -0.244 0.000 0.760 54 L CB -1.815 40.138 42.059 -0.176 0.000 0.889 54 L HN 0.492 nan 8.230 nan 0.000 0.433 78 P HA -0.125 nan 4.420 nan 0.000 0.220 78 P C 1.360 178.750 177.300 0.149 0.000 1.144 78 P CA 1.391 64.584 63.100 0.155 0.000 0.800 78 P CB 0.011 31.785 31.700 0.123 0.000 0.772 79 I N -2.279 118.391 120.570 0.167 0.000 2.439 79 I HA -0.180 3.990 4.170 0.000 0.000 0.251 79 I C 1.636 177.742 176.117 -0.018 0.000 1.139 79 I CA 1.278 62.616 61.300 0.062 0.000 1.438 79 I CB -0.571 37.452 38.000 0.038 0.000 1.085 79 I HN -0.098 nan 8.210 nan 0.000 0.427 80 Y N 0.375 120.709 120.300 0.058 0.000 2.497 80 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 80 Y C 2.386 178.339 175.900 0.087 0.000 1.137 80 Y CA 1.190 59.318 58.100 0.046 0.000 1.285 80 Y CB -0.361 38.106 38.460 0.012 0.000 0.991 80 Y HN 0.295 nan 8.280 nan 0.000 0.556 81 E N 0.912 121.237 120.200 0.208 0.000 2.047 81 E HA -0.156 4.194 4.350 0.000 0.000 0.191 81 E C 1.797 178.472 176.600 0.126 0.000 0.987 81 E CA 1.617 58.114 56.400 0.162 0.000 0.799 81 E CB -0.463 29.304 29.700 0.112 0.000 0.752 81 E HN 0.497 nan 8.360 nan 0.000 0.449 82 I N 0.227 120.849 120.570 0.087 0.000 2.202 82 I HA -0.230 3.940 4.170 0.000 0.000 0.242 82 I C 2.436 178.593 176.117 0.067 0.000 1.091 82 I CA 0.864 62.198 61.300 0.056 0.000 1.368 82 I CB -0.315 37.703 38.000 0.029 0.000 1.058 82 I HN 0.131 nan 8.210 nan 0.000 0.410 83 L N -0.153 121.104 121.223 0.056 0.000 2.079 83 L HA -0.288 4.052 4.340 0.000 0.000 0.210 83 L C 2.681 179.646 176.870 0.159 0.000 1.081 83 L CA 1.649 56.523 54.840 0.057 0.000 0.752 83 L CB -0.773 41.266 42.059 -0.034 0.000 0.896 83 L HN 0.396 nan 8.230 nan 0.000 0.433 84 H N -0.533 118.584 119.070 0.078 0.000 2.363 84 H HA -0.158 4.398 4.556 0.000 0.000 0.301 84 H C 1.796 177.159 175.328 0.059 0.000 1.074 84 H CA 1.166 57.262 56.048 0.080 0.000 1.354 84 H CB 0.425 30.238 29.762 0.085 0.000 1.397 84 H HN 0.285 nan 8.280 nan 0.000 0.516 85 D N 0.452 120.919 120.400 0.112 0.000 2.087 85 D HA -0.160 4.480 4.640 0.000 0.000 0.192 85 D C 2.262 178.591 176.300 0.048 0.000 0.993 85 D CA 1.488 55.499 54.000 0.020 0.000 0.828 85 D CB -0.503 40.310 40.800 0.022 0.000 0.968 85 D HN 0.464 nan 8.370 nan 0.000 0.448 86 A N 0.619 123.478 122.820 0.065 0.000 1.917 86 A HA -0.279 4.041 4.320 0.000 0.000 0.219 86 A C 2.020 179.658 177.584 0.091 0.000 1.182 86 A CA 2.040 54.113 52.037 0.060 0.000 0.633 86 A CB -0.652 18.376 19.000 0.046 0.000 0.819 86 A HN 0.184 nan 8.150 nan 0.000 0.448 87 K N -0.678 119.804 120.400 0.138 0.000 2.103 87 K HA -0.208 4.112 4.320 0.000 0.000 0.207 87 K C 1.928 178.702 176.600 0.291 0.000 1.048 87 K CA 1.568 57.978 56.287 0.205 0.000 0.930 87 K CB -0.120 32.538 32.500 0.262 0.000 0.716 87 K HN 0.441 nan 8.250 nan 0.000 0.444 88 E N 0.712 121.023 120.200 0.184 0.000 2.031 88 E HA -0.185 4.165 4.350 0.000 0.000 0.193 88 E C 2.123 178.808 176.600 0.141 0.000 0.994 88 E CA 1.226 57.701 56.400 0.125 0.000 0.800 88 E CB -0.106 29.591 29.700 -0.005 0.000 0.752 88 E HN 0.351 nan 8.360 nan 0.000 0.447 89 R N 0.473 121.026 120.500 0.089 0.000 2.091 89 R HA -0.127 4.213 4.340 0.000 0.000 0.238 89 R C 2.397 178.740 176.300 0.071 0.000 1.136 89 R CA 1.239 57.378 56.100 0.065 0.000 0.959 89 R CB -0.504 29.820 30.300 0.040 0.000 0.856 89 R HN 0.113 nan 8.270 nan 0.000 0.437 90 A N 1.034 123.897 122.820 0.071 0.000 1.892 90 A HA -0.244 4.076 4.320 0.000 0.000 0.218 90 A C 1.772 179.340 177.584 -0.027 0.000 1.188 90 A CA 1.888 53.928 52.037 0.005 0.000 0.631 90 A CB -0.769 18.211 19.000 -0.034 0.000 0.822 90 A HN 0.392 nan 8.150 nan 0.000 0.447 91 H N 0.180 119.264 119.070 0.024 0.000 2.389 91 H HA -0.012 4.545 4.556 0.000 0.000 0.299 91 H C 0.997 176.335 175.328 0.016 0.000 1.081 91 H CA 1.396 57.457 56.048 0.022 0.000 1.345 91 H CB -0.037 29.740 29.762 0.026 0.000 1.393 91 H HN 0.439 nan 8.280 nan 0.000 0.520 92 N N 0.260 119.043 118.700 0.138 0.000 2.471 92 N HA 0.099 4.839 4.740 0.000 0.000 0.205 92 N C 0.481 176.019 175.510 0.046 0.000 1.251 92 N CA 0.734 53.830 53.050 0.075 0.000 0.843 92 N CB 0.658 39.178 38.487 0.056 0.000 1.044 92 N HN 0.415 nan 8.380 nan 0.000 0.461 93 A N -1.455 121.388 122.820 0.037 0.000 2.591 93 A HA 0.542 4.862 4.320 0.000 0.000 0.204 93 A C 1.317 178.907 177.584 0.009 0.000 1.410 93 A CA 0.521 52.569 52.037 0.018 0.000 1.065 93 A CB 0.512 19.520 19.000 0.013 0.000 1.362 93 A HN 0.231 nan 8.150 nan 0.000 0.566 94 G N -1.267 107.535 108.800 0.003 0.000 2.260 94 G HA2 0.261 4.222 3.960 0.000 0.000 0.179 94 G HA3 0.261 4.222 3.960 0.000 0.000 0.179 94 G C 0.399 175.276 174.900 -0.037 0.000 1.002 94 G CA 0.035 45.132 45.100 -0.006 0.000 0.677 94 G HN 1.609 nan 8.290 nan 0.000 0.486 95 A N 0.895 123.667 122.820 -0.080 0.000 2.350 95 A HA 0.637 4.957 4.320 0.000 0.000 0.293 95 A C 0.962 178.393 177.584 -0.255 0.000 1.231 95 A CA 0.101 52.054 52.037 -0.140 0.000 0.883 95 A CB 0.295 19.203 19.000 -0.153 0.000 1.133 95 A HN 0.122 nan 8.150 nan 0.000 0.533 96 K N 2.178 122.489 120.400 -0.148 0.000 2.498 96 K HA 0.171 4.491 4.320 0.000 0.000 0.207 96 K C -0.448 176.106 176.600 -0.076 0.000 1.033 96 K CA 0.028 56.251 56.287 -0.107 0.000 1.138 96 K CB 0.260 32.753 32.500 -0.011 0.000 0.860 96 K HN 0.666 nan 8.250 nan 0.000 0.490 97 N N 0.830 119.463 118.700 -0.111 0.000 2.639 97 N HA 0.083 4.823 4.740 0.000 0.000 0.265 97 N C -0.592 174.884 175.510 -0.057 0.000 1.689 97 N CA -0.076 52.945 53.050 -0.049 0.000 0.813 97 N CB 1.373 39.846 38.487 -0.023 0.000 1.353 97 N HN -0.210 nan 8.380 nan 0.000 0.510 98 V N 0.613 120.476 119.914 -0.086 0.000 3.083 98 V HA 0.391 4.511 4.120 0.000 0.000 0.306 98 V C 0.591 176.696 176.094 0.018 0.000 1.077 98 V CA -0.290 61.983 62.300 -0.045 0.000 1.073 98 V CB 1.851 33.640 31.823 -0.056 0.000 1.081 98 V HN 0.345 nan 8.190 nan 0.000 0.474 99 E N 1.043 121.256 120.200 0.020 0.000 2.367 99 E HA 0.274 4.624 4.350 0.000 0.000 0.292 99 E C -0.968 175.645 176.600 0.022 0.000 0.900 99 E CA -0.484 55.932 56.400 0.026 0.000 0.807 99 E CB 1.252 30.959 29.700 0.013 0.000 1.337 99 E HN 0.806 nan 8.360 nan 0.000 0.394 100 E N 2.297 122.518 120.200 0.036 0.000 2.404 100 E HA 0.309 4.659 4.350 0.000 0.000 0.261 100 E C -0.167 176.428 176.600 -0.009 0.000 1.074 100 E CA -0.171 56.240 56.400 0.018 0.000 0.917 100 E CB 0.942 30.669 29.700 0.046 0.000 0.965 100 E HN 0.279 nan 8.360 nan 0.000 0.433 101 R N 2.276 122.744 120.500 -0.054 0.000 2.983 101 R HA 0.215 4.555 4.340 0.000 0.000 0.290 101 R C -2.975 173.261 176.300 -0.106 0.000 1.327 101 R CA -1.274 54.787 56.100 -0.065 0.000 1.062 101 R CB 0.781 31.060 30.300 -0.036 0.000 1.307 101 R HN 0.281 nan 8.270 nan 0.000 0.389 102 P HA 0.233 nan 4.420 nan 0.000 0.272 102 P C -0.675 176.576 177.300 -0.082 0.000 1.240 102 P CA -0.371 62.625 63.100 -0.173 0.000 0.791 102 P CB 0.625 32.149 31.700 -0.293 0.000 0.978 103 I N 0.991 121.542 120.570 -0.032 0.000 2.533 103 I HA 0.364 4.534 4.170 0.000 0.000 0.290 103 I C -0.512 175.639 176.117 0.056 0.000 1.056 103 I CA -0.708 60.592 61.300 0.001 0.000 1.057 103 I CB 1.739 39.739 38.000 0.000 0.000 1.240 103 I HN 0.078 nan 8.210 nan 0.000 0.423 104 V N 5.726 125.668 119.914 0.048 0.000 2.680 104 V HA 0.967 5.087 4.120 0.000 0.000 0.309 104 V C 0.186 176.313 176.094 0.055 0.000 1.052 104 V CA 0.713 63.067 62.300 0.090 0.000 0.908 104 V CB 1.415 33.287 31.823 0.082 0.000 1.001 104 V HN 1.124 nan 8.190 nan 0.000 0.431 105 G N 4.279 113.113 108.800 0.057 0.000 2.698 105 G HA2 0.276 4.236 3.960 0.000 0.000 0.225 105 G HA3 0.276 4.236 3.960 0.000 0.000 0.225 105 G C 0.239 175.149 174.900 0.017 0.000 1.345 105 G CA -0.228 44.891 45.100 0.031 0.000 0.871 105 G HN 2.274 nan 8.290 nan 0.000 0.540 106 A N 1.458 124.283 122.820 0.009 0.000 2.540 106 A HA 0.493 4.813 4.320 0.000 0.000 0.264 106 A C 0.236 177.821 177.584 0.002 0.000 1.080 106 A CA 0.748 52.786 52.037 0.002 0.000 0.776 106 A CB -0.095 18.905 19.000 0.000 0.000 1.011 106 A HN 0.770 nan 8.150 nan 0.000 0.514 107 P HA -0.199 nan 4.420 nan 0.000 0.218 107 P C 1.585 178.880 177.300 -0.007 0.000 1.148 107 P CA 1.949 65.047 63.100 -0.003 0.000 0.822 107 P CB -0.386 31.311 31.700 -0.005 0.000 0.784 108 V N -0.668 119.241 119.914 -0.008 0.000 2.237 108 V HA -0.215 3.905 4.120 0.000 0.000 0.245 108 V C 2.107 178.194 176.094 -0.011 0.000 1.046 108 V CA 2.430 64.724 62.300 -0.010 0.000 1.007 108 V CB -1.879 29.939 31.823 -0.009 0.000 0.638 108 V HN -0.047 nan 8.190 nan 0.000 0.445 109 D N 1.302 121.697 120.400 -0.008 0.000 2.117 109 D HA -0.085 4.556 4.640 0.000 0.000 0.197 109 D C 2.323 178.617 176.300 -0.010 0.000 0.987 109 D CA 1.992 55.987 54.000 -0.009 0.000 0.829 109 D CB -0.442 40.355 40.800 -0.006 0.000 0.961 109 D HN 0.598 nan 8.370 nan 0.000 0.460 110 A N 0.590 123.405 122.820 -0.007 0.000 1.978 110 A HA -0.150 4.170 4.320 0.000 0.000 0.220 110 A C 2.175 179.750 177.584 -0.014 0.000 1.170 110 A CA 0.930 52.962 52.037 -0.008 0.000 0.636 110 A CB -0.522 18.476 19.000 -0.002 0.000 0.810 110 A HN 0.198 nan 8.150 nan 0.000 0.448 111 L N -0.594 120.619 121.223 -0.017 0.000 2.095 111 L HA -0.028 4.312 4.340 0.000 0.000 0.204 111 L C 2.416 179.269 176.870 -0.028 0.000 1.080 111 L CA 1.421 56.247 54.840 -0.024 0.000 0.759 111 L CB -0.255 41.789 42.059 -0.024 0.000 0.914 111 L HN 0.155 nan 8.230 nan 0.000 0.439 112 V N -0.000 119.898 119.914 -0.026 0.000 2.407 112 V HA -0.276 3.845 4.120 0.000 0.000 0.248 112 V C 2.293 178.371 176.094 -0.028 0.000 1.055 112 V CA 1.881 64.163 62.300 -0.029 0.000 1.049 112 V CB -0.986 30.823 31.823 -0.023 0.000 0.662 112 V HN 0.581 nan 8.190 nan 0.000 0.455 113 N N 0.336 119.023 118.700 -0.022 0.000 2.106 113 N HA -0.152 4.588 4.740 0.000 0.000 0.188 113 N C 1.700 177.197 175.510 -0.022 0.000 1.029 113 N CA 1.414 54.452 53.050 -0.019 0.000 0.848 113 N CB -0.256 38.223 38.487 -0.014 0.000 1.007 113 N HN 0.349 nan 8.380 nan 0.000 0.423 114 L N 0.672 121.881 121.223 -0.024 0.000 2.012 114 L HA 0.034 4.374 4.340 0.000 0.000 0.210 114 L C 2.116 178.967 176.870 -0.031 0.000 1.073 114 L CA 2.219 57.044 54.840 -0.026 0.000 0.748 114 L CB -1.326 40.718 42.059 -0.026 0.000 0.891 114 L HN 0.225 nan 8.230 nan 0.000 0.431 115 A N -0.834 121.963 122.820 -0.039 0.000 1.940 115 A HA -0.227 4.093 4.320 0.000 0.000 0.219 115 A C 1.997 179.552 177.584 -0.048 0.000 1.176 115 A CA 1.954 53.961 52.037 -0.050 0.000 0.631 115 A CB -0.896 18.066 19.000 -0.063 0.000 0.814 115 A HN 0.581 nan 8.150 nan 0.000 0.446 116 D N -0.553 119.822 120.400 -0.041 0.000 2.149 116 D HA -0.071 4.569 4.640 0.000 0.000 0.201 116 D C 1.966 178.250 176.300 -0.027 0.000 0.972 116 D CA 1.253 55.231 54.000 -0.036 0.000 0.835 116 D CB -0.228 40.554 40.800 -0.030 0.000 0.966 116 D HN 0.660 nan 8.370 nan 0.000 0.476 117 E N 0.219 120.405 120.200 -0.023 0.000 2.112 117 E HA -0.053 4.298 4.350 0.000 0.000 0.190 117 E C 1.566 178.156 176.600 -0.017 0.000 0.979 117 E CA 0.473 56.862 56.400 -0.018 0.000 0.814 117 E CB 0.196 29.887 29.700 -0.015 0.000 0.762 117 E HN 0.123 nan 8.360 nan 0.000 0.460 118 E N 0.704 120.891 120.200 -0.021 0.000 2.502 118 E HA -0.020 4.330 4.350 0.000 0.000 0.194 118 E C -0.175 176.412 176.600 -0.022 0.000 1.062 118 E CA 0.119 56.507 56.400 -0.020 0.000 0.867 118 E CB 0.198 29.884 29.700 -0.023 0.000 0.888 118 E HN 0.115 nan 8.360 nan 0.000 0.510 119 K N 0.113 120.498 120.400 -0.026 0.000 3.077 119 K HA -0.199 4.121 4.320 0.000 0.000 0.264 119 K C -0.132 176.447 176.600 -0.035 0.000 1.008 119 K CA 0.336 56.606 56.287 -0.029 0.000 0.740 119 K CB -1.488 31.003 32.500 -0.015 0.000 1.273 119 K HN 0.152 nan 8.250 nan 0.000 0.477 120 A N 1.400 124.190 122.820 -0.050 0.000 2.445 120 A HA 0.131 4.451 4.320 0.000 0.000 0.242 120 A C 0.956 178.489 177.584 -0.085 0.000 1.075 120 A CA 0.467 52.466 52.037 -0.064 0.000 0.777 120 A CB 0.208 19.162 19.000 -0.076 0.000 1.013 120 A HN 0.438 nan 8.150 nan 0.000 0.493 121 D N -0.373 119.974 120.400 -0.088 0.000 2.469 121 D HA 0.301 4.941 4.640 0.000 0.000 0.213 121 D C -0.357 175.795 176.300 -0.246 0.000 1.135 121 D CA -0.021 53.928 54.000 -0.085 0.000 0.834 121 D CB 0.159 41.003 40.800 0.073 0.000 1.009 121 D HN 0.271 nan 8.370 nan 0.000 0.507 122 L N 0.366 121.396 121.223 -0.321 0.000 2.543 122 L HA 0.475 4.816 4.340 0.000 0.000 0.265 122 L C -2.140 174.580 176.870 -0.250 0.000 0.945 122 L CA -0.693 53.872 54.840 -0.458 0.000 0.869 122 L CB 2.164 43.697 42.059 -0.875 0.000 1.294 122 L HN 0.001 nan 8.230 nan 0.000 0.405 123 L N 5.549 126.662 121.223 -0.184 0.000 2.313 123 L HA 0.787 5.127 4.340 0.000 0.000 0.283 123 L C -1.119 175.694 176.870 -0.094 0.000 1.013 123 L CA -0.743 54.028 54.840 -0.114 0.000 0.816 123 L CB 1.872 43.881 42.059 -0.084 0.000 1.236 123 L HN 0.475 nan 8.230 nan 0.000 0.419 124 V N 4.953 124.824 119.914 -0.073 0.000 2.588 124 V HA 0.627 4.747 4.120 0.000 0.000 0.304 124 V C -0.424 175.650 176.094 -0.033 0.000 1.042 124 V CA -0.633 61.637 62.300 -0.050 0.000 0.877 124 V CB 2.079 33.874 31.823 -0.047 0.000 0.996 124 V HN 0.532 nan 8.190 nan 0.000 0.425 125 V N 1.125 121.025 119.914 -0.023 0.000 3.114 125 V HA 1.006 5.126 4.120 0.000 0.000 0.308 125 V C 0.156 176.244 176.094 -0.010 0.000 1.168 125 V CA -0.610 61.681 62.300 -0.016 0.000 1.015 125 V CB 1.819 33.633 31.823 -0.016 0.000 1.050 125 V HN 0.961 nan 8.190 nan 0.000 0.433 126 G N 0.926 109.722 108.800 -0.007 0.000 2.356 126 G HA2 0.414 4.374 3.960 0.000 0.000 0.298 126 G HA3 0.414 4.374 3.960 0.000 0.000 0.298 126 G C -0.320 174.577 174.900 -0.004 0.000 1.145 126 G CA -0.469 44.628 45.100 -0.004 0.000 0.850 126 G HN 0.897 nan 8.290 nan 0.000 0.487 127 N N 0.021 118.720 118.700 -0.002 0.000 2.441 127 N HA 0.313 5.053 4.740 0.000 0.000 0.251 127 N C -0.455 175.054 175.510 -0.002 0.000 1.242 127 N CA 0.085 53.134 53.050 -0.002 0.000 0.898 127 N CB 1.394 39.881 38.487 -0.000 0.000 1.100 127 N HN 0.359 nan 8.380 nan 0.000 0.443 128 V N 0.474 120.386 119.914 -0.003 0.000 3.242 128 V HA 0.885 5.005 4.120 0.000 0.000 0.298 128 V C -0.275 175.817 176.094 -0.003 0.000 1.352 128 V CA 0.257 62.555 62.300 -0.003 0.000 1.052 128 V CB 1.579 33.399 31.823 -0.004 0.000 1.101 128 V HN 0.913 nan 8.190 nan 0.000 0.446 129 G N 2.312 111.110 108.800 -0.003 0.000 2.342 129 G HA2 0.521 4.482 3.960 0.000 0.000 0.297 129 G HA3 0.521 4.482 3.960 0.000 0.000 0.297 129 G C -2.344 172.554 174.900 -0.003 0.000 1.313 129 G CA -0.632 44.466 45.100 -0.003 0.000 0.830 129 G HN 0.869 nan 8.290 nan 0.000 0.506 130 L N 0.239 121.461 121.223 -0.003 0.000 2.342 130 L HA 0.479 4.819 4.340 0.000 0.000 0.271 130 L C 1.020 177.889 176.870 -0.002 0.000 1.008 130 L CA -0.892 53.947 54.840 -0.003 0.000 0.818 130 L CB 2.273 44.330 42.059 -0.003 0.000 1.296 130 L HN 0.535 nan 8.230 nan 0.000 0.427 131 S N -0.683 115.016 115.700 -0.002 0.000 2.558 131 S HA -0.015 4.455 4.470 0.000 0.000 0.217 131 S C 0.823 175.422 174.600 -0.002 0.000 0.975 131 S CA 0.114 58.313 58.200 -0.002 0.000 0.912 131 S CB -0.176 63.023 63.200 -0.001 0.000 0.776 131 S HN 0.867 nan 8.310 nan 0.000 0.526 132 T N -0.016 114.536 114.554 -0.002 0.000 2.766 132 T HA 0.377 4.728 4.350 0.000 0.000 0.295 132 T C 1.457 176.156 174.700 -0.002 0.000 1.024 132 T CA -0.572 61.527 62.100 -0.002 0.000 1.018 132 T CB 0.280 69.147 68.868 -0.002 0.000 1.002 132 T HN 0.042 nan 8.240 nan 0.000 0.532 133 I N 1.143 121.712 120.570 -0.002 0.000 2.127 133 I HA -0.192 3.979 4.170 0.000 0.000 0.241 133 I C 3.071 179.187 176.117 -0.002 0.000 1.075 133 I CA 1.863 63.163 61.300 -0.001 0.000 1.334 133 I CB -1.045 36.954 38.000 -0.001 0.000 1.040 133 I HN 0.878 nan 8.210 nan 0.000 0.405 134 A N 1.114 123.933 122.820 -0.002 0.000 1.865 134 A HA -0.173 4.147 4.320 0.000 0.000 0.217 134 A C 2.473 180.055 177.584 -0.002 0.000 1.191 134 A CA 2.105 54.141 52.037 -0.002 0.000 0.623 134 A CB -1.615 17.384 19.000 -0.002 0.000 0.826 134 A HN 0.481 nan 8.150 nan 0.000 0.444 135 G N -0.906 107.892 108.800 -0.002 0.000 2.469 135 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 135 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 135 G C 1.730 176.629 174.900 -0.002 0.000 1.136 135 G CA 1.017 46.115 45.100 -0.003 0.000 0.759 135 G HN 0.421 nan 8.290 nan 0.000 0.562 136 R N -0.401 120.098 120.500 -0.002 0.000 2.100 136 R HA 0.218 4.559 4.340 0.000 0.000 0.220 136 R C 2.537 178.837 176.300 -0.001 0.000 1.091 136 R CA 0.313 56.413 56.100 -0.001 0.000 0.986 136 R CB -0.990 29.309 30.300 -0.001 0.000 0.888 136 R HN 0.449 nan 8.270 nan 0.000 0.444 137 L N 0.896 122.118 121.223 -0.001 0.000 2.141 137 L HA -0.024 4.316 4.340 0.000 0.000 0.209 137 L C 1.614 178.483 176.870 -0.001 0.000 1.094 137 L CA 1.046 55.886 54.840 -0.001 0.000 0.763 137 L CB 0.014 42.072 42.059 -0.001 0.000 0.908 137 L HN 0.099 nan 8.230 nan 0.000 0.437 138 L N -0.568 120.654 121.223 -0.001 0.000 2.592 138 L HA 0.196 4.536 4.340 0.000 0.000 0.227 138 L C 1.353 178.222 176.870 -0.002 0.000 1.127 138 L CA -0.133 54.706 54.840 -0.002 0.000 0.884 138 L CB -0.494 41.564 42.059 -0.002 0.000 1.065 138 L HN 0.220 nan 8.230 nan 0.000 0.457 139 G N -0.141 108.658 108.800 -0.001 0.000 2.535 139 G HA2 0.314 4.274 3.960 0.000 0.000 0.282 139 G HA3 0.314 4.274 3.960 0.000 0.000 0.282 139 G C -0.175 174.725 174.900 -0.001 0.000 1.350 139 G CA -0.176 44.923 45.100 -0.001 0.000 1.039 139 G HN 0.207 nan 8.290 nan 0.000 0.509 140 S N -1.351 114.349 115.700 -0.001 0.000 2.525 140 S HA 0.359 4.829 4.470 0.000 0.000 0.290 140 S C 1.149 175.750 174.600 0.001 0.000 1.152 140 S CA -0.594 57.606 58.200 0.000 0.000 1.072 140 S CB 1.802 65.002 63.200 0.000 0.000 1.027 140 S HN 0.342 nan 8.310 nan 0.000 0.500 141 V N 2.945 122.860 119.914 0.002 0.000 2.282 141 V HA -0.101 4.019 4.120 0.000 0.000 0.249 141 V C -0.256 175.840 176.094 0.003 0.000 1.057 141 V CA 2.018 64.320 62.300 0.002 0.000 1.032 141 V CB -1.783 30.042 31.823 0.003 0.000 0.645 141 V HN 0.810 nan 8.190 nan 0.000 0.447 142 P HA -0.224 nan 4.420 nan 0.000 0.216 142 P C 1.564 178.866 177.300 0.004 0.000 1.150 142 P CA 2.447 65.550 63.100 0.005 0.000 0.843 142 P CB -0.078 31.625 31.700 0.005 0.000 0.787 143 A N -0.378 122.444 122.820 0.002 0.000 1.930 143 A HA -0.192 4.128 4.320 0.000 0.000 0.217 143 A C 2.311 179.896 177.584 0.002 0.000 1.175 143 A CA 1.938 53.976 52.037 0.001 0.000 0.627 143 A CB -1.618 17.382 19.000 -0.000 0.000 0.815 143 A HN 0.165 nan 8.150 nan 0.000 0.443 144 N N -0.036 118.665 118.700 0.002 0.000 2.106 144 N HA -0.119 4.621 4.740 0.000 0.000 0.188 144 N C 1.498 177.009 175.510 0.002 0.000 1.029 144 N CA 1.653 54.704 53.050 0.002 0.000 0.848 144 N CB -0.305 38.183 38.487 0.001 0.000 1.007 144 N HN 0.134 nan 8.380 nan 0.000 0.423 145 V N -0.153 119.763 119.914 0.003 0.000 2.407 145 V HA -0.198 3.923 4.120 0.000 0.000 0.248 145 V C 2.415 178.512 176.094 0.004 0.000 1.055 145 V CA 1.880 64.182 62.300 0.004 0.000 1.049 145 V CB -0.821 31.005 31.823 0.004 0.000 0.662 145 V HN 0.417 nan 8.190 nan 0.000 0.455 146 S N -0.483 115.219 115.700 0.004 0.000 2.368 146 S HA -0.251 4.219 4.470 0.000 0.000 0.225 146 S C 2.226 176.828 174.600 0.004 0.000 1.030 146 S CA 1.939 60.142 58.200 0.005 0.000 0.999 146 S CB -0.248 62.955 63.200 0.004 0.000 0.844 146 S HN 0.577 nan 8.310 nan 0.000 0.459 147 R N 0.346 120.848 120.500 0.003 0.000 2.057 147 R HA 0.063 4.403 4.340 0.000 0.000 0.229 147 R C 2.675 178.977 176.300 0.002 0.000 1.136 147 R CA 0.993 57.095 56.100 0.002 0.000 0.952 147 R CB -0.310 29.991 30.300 0.001 0.000 0.848 147 R HN 0.350 nan 8.270 nan 0.000 0.430 148 R N -0.140 120.361 120.500 0.002 0.000 2.112 148 R HA -0.150 4.190 4.340 0.000 0.000 0.242 148 R C 1.839 178.141 176.300 0.003 0.000 1.137 148 R CA 1.838 57.939 56.100 0.002 0.000 0.944 148 R CB -0.334 29.967 30.300 0.002 0.000 0.857 148 R HN 0.261 nan 8.270 nan 0.000 0.435 149 A N 0.734 123.556 122.820 0.003 0.000 2.379 149 A HA 0.102 4.422 4.320 0.000 0.000 0.236 149 A C -0.038 177.548 177.584 0.004 0.000 1.272 149 A CA -0.231 51.808 52.037 0.004 0.000 0.886 149 A CB 0.169 19.172 19.000 0.004 0.000 0.962 149 A HN 0.189 nan 8.150 nan 0.000 0.504 150 K N -1.053 119.350 120.400 0.004 0.000 3.356 150 K HA -0.146 4.174 4.320 0.000 0.000 0.270 150 K C -0.429 176.174 176.600 0.005 0.000 0.901 150 K CA 0.991 57.281 56.287 0.004 0.000 0.688 150 K CB -1.861 30.641 32.500 0.004 0.000 1.460 150 K HN 0.485 nan 8.250 nan 0.000 0.458 151 V N -0.297 119.621 119.914 0.006 0.000 3.130 151 V HA 0.445 4.565 4.120 0.000 0.000 0.310 151 V C -0.956 175.144 176.094 0.009 0.000 1.158 151 V CA -1.035 61.270 62.300 0.008 0.000 1.029 151 V CB 2.228 34.056 31.823 0.008 0.000 1.057 151 V HN 0.277 nan 8.190 nan 0.000 0.436 152 D N 1.902 122.309 120.400 0.011 0.000 2.225 152 D HA 0.554 5.194 4.640 0.000 0.000 0.249 152 D C -0.642 175.668 176.300 0.016 0.000 1.052 152 D CA 0.142 54.150 54.000 0.013 0.000 0.909 152 D CB 1.934 42.744 40.800 0.017 0.000 1.186 152 D HN 0.338 nan 8.370 nan 0.000 0.431 153 V N 2.195 122.118 119.914 0.015 0.000 2.555 153 V HA 0.434 4.554 4.120 0.000 0.000 0.302 153 V C -0.557 175.550 176.094 0.022 0.000 1.038 153 V CA -0.892 61.418 62.300 0.017 0.000 0.887 153 V CB 1.889 33.720 31.823 0.012 0.000 0.991 153 V HN 0.308 nan 8.190 nan 0.000 0.434 154 L N 6.185 127.426 121.223 0.030 0.000 2.376 154 L HA 0.666 5.006 4.340 0.000 0.000 0.275 154 L C -0.814 176.082 176.870 0.042 0.000 0.987 154 L CA 0.054 54.920 54.840 0.043 0.000 0.828 154 L CB 1.411 43.510 42.059 0.066 0.000 1.249 154 L HN 0.563 nan 8.230 nan 0.000 0.409 155 I N 5.976 126.571 120.570 0.042 0.000 2.330 155 I HA 0.371 4.542 4.170 0.000 0.000 0.289 155 I C -0.547 175.611 176.117 0.069 0.000 1.001 155 I CA -0.882 60.444 61.300 0.043 0.000 1.193 155 I CB 1.666 39.686 38.000 0.033 0.000 1.345 155 I HN 0.257 nan 8.210 nan 0.000 0.461 156 V N 6.327 126.279 119.914 0.063 0.000 2.406 156 V HA 0.153 4.273 4.120 0.000 0.000 0.272 156 V C 0.492 176.613 176.094 0.044 0.000 1.043 156 V CA -0.686 61.657 62.300 0.071 0.000 0.915 156 V CB 0.689 32.526 31.823 0.023 0.000 0.988 156 V HN 0.681 nan 8.190 nan 0.000 0.466 157 H N 2.906 121.993 119.070 0.029 0.000 2.730 157 H HA 0.319 4.875 4.556 0.000 0.000 0.376 157 H C 0.063 175.404 175.328 0.021 0.000 1.299 157 H CA -0.060 56.000 56.048 0.019 0.000 1.447 157 H CB 0.816 30.587 29.762 0.015 0.000 1.493 157 H HN 0.621 nan 8.280 nan 0.000 0.619 158 T N -0.856 113.681 114.554 -0.028 0.000 2.944 158 T HA 0.555 4.906 4.350 0.000 0.000 0.284 158 T C -0.078 174.621 174.700 -0.000 0.000 1.010 158 T CA -0.793 61.261 62.100 -0.076 0.000 1.025 158 T CB 1.583 70.446 68.868 -0.008 0.000 1.079 158 T HN 0.723 nan 8.240 nan 0.000 0.516 159 T N 0.000 114.539 114.554 -0.025 0.000 3.816 159 T HA 0.000 4.350 4.350 0.000 0.000 0.228 159 T CA 0.000 62.115 62.100 0.025 0.000 1.349 159 T CB 0.000 68.873 68.868 0.008 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658