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_F DATA FIRST_RESID 13 DATA SEQUENCE SLSAYKTVVV GTDGSDSSXR AVDRAAQIAG ADAKLIIASA YLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTAPIYEI 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 0.000 174.583 174.600 -0.029 0.000 1.055 13 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 13 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 14 L N 3.671 124.871 121.223 -0.038 0.000 2.477 14 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 14 L C 1.154 177.982 176.870 -0.070 0.000 1.157 14 L CA 0.151 54.960 54.840 -0.053 0.000 0.889 14 L CB 0.625 42.644 42.059 -0.066 0.000 1.158 14 L HN 0.643 nan 8.230 nan 0.000 0.473 15 S N 2.968 118.629 115.700 -0.066 0.000 2.681 15 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 15 S C 0.214 174.732 174.600 -0.137 0.000 1.209 15 S CA -0.701 57.456 58.200 -0.073 0.000 0.988 15 S CB 1.605 64.782 63.200 -0.037 0.000 1.006 15 S HN 0.657 nan 8.310 nan 0.000 0.558 16 A N -0.035 122.709 122.820 -0.126 0.000 2.280 16 A HA 0.476 4.796 4.320 -0.000 0.000 0.268 16 A C -0.481 177.018 177.584 -0.142 0.000 1.111 16 A CA -0.670 51.246 52.037 -0.201 0.000 0.814 16 A CB -0.463 18.480 19.000 -0.096 0.000 1.093 16 A HN 0.784 nan 8.150 nan 0.000 0.498 17 Y N 0.239 120.551 120.300 0.019 0.000 2.442 17 Y HA 0.096 4.646 4.550 -0.000 0.000 0.330 17 Y C 1.426 177.336 175.900 0.017 0.000 1.129 17 Y CA 0.068 58.181 58.100 0.021 0.000 1.365 17 Y CB 0.845 39.317 38.460 0.021 0.000 1.233 17 Y HN 0.685 nan 8.280 nan 0.000 0.529 18 K N 0.879 121.390 120.400 0.186 0.000 2.244 18 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 18 K C -0.085 176.564 176.600 0.081 0.000 1.052 18 K CA 0.718 57.067 56.287 0.103 0.000 0.980 18 K CB 0.399 32.944 32.500 0.074 0.000 0.838 18 K HN 0.476 nan 8.250 nan 0.000 0.481 19 T N 1.909 116.507 114.554 0.075 0.000 2.864 19 T HA 0.342 4.692 4.350 -0.000 0.000 0.299 19 T C -0.842 173.856 174.700 -0.003 0.000 1.011 19 T CA -0.544 61.575 62.100 0.031 0.000 0.975 19 T CB 1.888 70.766 68.868 0.017 0.000 0.962 19 T HN -0.251 nan 8.240 nan 0.000 0.448 20 V N 4.072 123.981 119.914 -0.010 0.000 2.417 20 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 20 V C -0.086 175.981 176.094 -0.045 0.000 1.024 20 V CA -0.793 61.477 62.300 -0.051 0.000 0.861 20 V CB 1.822 33.624 31.823 -0.035 0.000 0.985 20 V HN 0.670 nan 8.190 nan 0.000 0.436 21 V N 5.539 125.416 119.914 -0.062 0.000 2.435 21 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 21 V C -0.220 175.844 176.094 -0.050 0.000 1.030 21 V CA -0.563 61.708 62.300 -0.048 0.000 0.881 21 V CB 1.880 33.674 31.823 -0.049 0.000 0.983 21 V HN 0.618 nan 8.190 nan 0.000 0.445 22 V N 4.214 124.105 119.914 -0.038 0.000 2.656 22 V HA 0.929 5.049 4.120 -0.000 0.000 0.307 22 V C 0.285 176.361 176.094 -0.030 0.000 1.051 22 V CA 0.046 62.325 62.300 -0.035 0.000 0.893 22 V CB 2.001 33.806 31.823 -0.031 0.000 0.999 22 V HN 0.962 nan 8.190 nan 0.000 0.426 23 G N 2.703 111.486 108.800 -0.028 0.000 2.389 23 G HA2 0.646 4.606 3.960 -0.000 0.000 0.328 23 G HA3 0.646 4.606 3.960 -0.000 0.000 0.328 23 G C -0.602 174.285 174.900 -0.022 0.000 1.133 23 G CA -0.235 44.851 45.100 -0.024 0.000 0.891 23 G HN 1.050 nan 8.290 nan 0.000 0.485 24 T N -0.690 113.852 114.554 -0.021 0.000 3.012 24 T HA 0.370 4.720 4.350 -0.000 0.000 0.330 24 T C -0.680 174.009 174.700 -0.018 0.000 1.321 24 T CA -0.419 61.669 62.100 -0.019 0.000 1.067 24 T CB 1.765 70.621 68.868 -0.019 0.000 1.235 24 T HN 0.547 nan 8.240 nan 0.000 0.479 25 D N 1.792 122.182 120.400 -0.016 0.000 2.402 25 D HA 0.299 4.939 4.640 -0.000 0.000 0.216 25 D C 1.529 177.822 176.300 -0.012 0.000 1.128 25 D CA 0.651 54.642 54.000 -0.016 0.000 0.833 25 D CB -0.100 40.690 40.800 -0.017 0.000 0.971 25 D HN 1.139 nan 8.370 nan 0.000 0.503 26 G N 0.830 109.624 108.800 -0.010 0.000 2.284 26 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.247 26 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.247 26 G C 0.538 175.435 174.900 -0.005 0.000 1.012 26 G CA 0.421 45.518 45.100 -0.006 0.000 0.618 26 G HN 0.919 nan 8.290 nan 0.000 0.521 27 S N 0.949 116.645 115.700 -0.007 0.000 2.558 27 S HA 0.262 4.732 4.470 -0.000 0.000 0.287 27 S C 1.121 175.718 174.600 -0.005 0.000 1.321 27 S CA 0.662 58.859 58.200 -0.006 0.000 1.048 27 S CB 1.037 64.233 63.200 -0.007 0.000 0.844 27 S HN 0.244 nan 8.310 nan 0.000 0.512 28 D N 2.239 122.637 120.400 -0.003 0.000 2.116 28 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 28 D C 2.346 178.644 176.300 -0.004 0.000 0.998 28 D CA 2.045 56.044 54.000 -0.003 0.000 0.836 28 D CB -0.699 40.100 40.800 -0.001 0.000 0.951 28 D HN 0.812 nan 8.370 nan 0.000 0.449 29 S N 0.346 116.043 115.700 -0.004 0.000 2.370 29 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 29 S C 1.543 176.139 174.600 -0.006 0.000 1.033 29 S CA 0.813 59.010 58.200 -0.005 0.000 1.011 29 S CB -0.384 62.813 63.200 -0.005 0.000 0.852 29 S HN 0.158 nan 8.310 nan 0.000 0.457 33 A N 0.996 123.811 122.820 -0.007 0.000 1.969 33 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 33 A C 1.823 179.401 177.584 -0.010 0.000 1.169 33 A CA 1.605 53.637 52.037 -0.008 0.000 0.635 33 A CB -0.296 18.697 19.000 -0.012 0.000 0.810 33 A HN 0.110 nan 8.150 nan 0.000 0.445 34 V N 0.771 120.678 119.914 -0.012 0.000 2.295 34 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 34 V C 2.179 178.268 176.094 -0.009 0.000 1.049 34 V CA 2.263 64.554 62.300 -0.015 0.000 1.024 34 V CB -0.833 30.977 31.823 -0.021 0.000 0.648 34 V HN 0.504 nan 8.190 nan 0.000 0.447 35 D N -0.131 120.266 120.400 -0.005 0.000 2.104 35 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 35 D C 2.313 178.617 176.300 0.007 0.000 0.994 35 D CA 1.688 55.689 54.000 0.001 0.000 0.830 35 D CB -0.223 40.578 40.800 0.002 0.000 0.959 35 D HN 0.271 nan 8.370 nan 0.000 0.452 36 R N 1.418 121.921 120.500 0.006 0.000 2.070 36 R HA -0.049 4.291 4.340 -0.000 0.000 0.233 36 R C 2.078 178.387 176.300 0.015 0.000 1.137 36 R CA 2.008 58.115 56.100 0.012 0.000 0.945 36 R CB -0.997 29.309 30.300 0.010 0.000 0.845 36 R HN 0.059 nan 8.270 nan 0.000 0.430 37 A N 0.473 123.296 122.820 0.005 0.000 1.917 37 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 37 A C 2.427 180.020 177.584 0.014 0.000 1.182 37 A CA 2.184 54.222 52.037 0.003 0.000 0.633 37 A CB -1.227 17.765 19.000 -0.013 0.000 0.819 37 A HN 0.550 nan 8.150 nan 0.000 0.448 38 A N -1.205 121.622 122.820 0.012 0.000 1.877 38 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 38 A C 2.204 179.806 177.584 0.031 0.000 1.186 38 A CA 1.876 53.925 52.037 0.020 0.000 0.620 38 A CB -0.618 18.391 19.000 0.016 0.000 0.822 38 A HN 0.546 nan 8.150 nan 0.000 0.443 39 Q N 0.088 119.905 119.800 0.028 0.000 2.112 39 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 39 Q C 2.002 178.027 176.000 0.043 0.000 0.987 39 Q CA 2.112 57.934 55.803 0.032 0.000 0.858 39 Q CB -0.320 28.434 28.738 0.027 0.000 0.905 39 Q HN 0.752 nan 8.270 nan 0.000 0.420 40 I N 0.296 120.898 120.570 0.054 0.000 2.353 40 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 40 I C 2.447 178.616 176.117 0.088 0.000 1.119 40 I CA 0.809 62.159 61.300 0.085 0.000 1.417 40 I CB -0.469 37.603 38.000 0.120 0.000 1.078 40 I HN 0.126 nan 8.210 nan 0.000 0.421 41 A N 0.667 123.528 122.820 0.067 0.000 1.873 41 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 41 A C 1.948 179.565 177.584 0.055 0.000 1.186 41 A CA 1.597 53.672 52.037 0.063 0.000 0.616 41 A CB -1.086 17.941 19.000 0.046 0.000 0.823 41 A HN 0.513 nan 8.150 nan 0.000 0.442 42 G N -1.425 107.404 108.800 0.047 0.000 2.591 42 G HA2 0.010 3.970 3.960 -0.000 0.000 0.298 42 G HA3 0.010 3.970 3.960 -0.000 0.000 0.298 42 G C 0.998 175.921 174.900 0.039 0.000 1.195 42 G CA 1.482 46.605 45.100 0.039 0.000 0.989 42 G HN 1.771 nan 8.290 nan 0.000 0.551 43 A N -1.217 121.622 122.820 0.032 0.000 2.585 43 A HA 0.559 4.879 4.320 -0.000 0.000 0.266 43 A C 0.957 178.557 177.584 0.027 0.000 1.178 43 A CA 1.232 53.286 52.037 0.028 0.000 0.966 43 A CB 0.558 19.568 19.000 0.018 0.000 1.170 43 A HN 0.452 nan 8.150 nan 0.000 0.558 44 D N 0.209 120.626 120.400 0.029 0.000 2.513 44 D HA 0.428 5.068 4.640 -0.000 0.000 0.222 44 D C 0.252 176.573 176.300 0.035 0.000 1.210 44 D CA 0.652 54.668 54.000 0.027 0.000 0.825 44 D CB 1.104 41.917 40.800 0.021 0.000 1.037 44 D HN 0.388 nan 8.370 nan 0.000 0.506 45 A N 0.638 123.483 122.820 0.043 0.000 2.454 45 A HA 0.527 4.847 4.320 -0.000 0.000 0.302 45 A C -0.506 177.104 177.584 0.044 0.000 1.079 45 A CA -0.756 51.311 52.037 0.050 0.000 0.731 45 A CB 2.241 21.282 19.000 0.069 0.000 1.299 45 A HN -0.055 nan 8.150 nan 0.000 0.413 46 K N 1.054 121.478 120.400 0.040 0.000 2.297 46 K HA 0.482 4.802 4.320 -0.000 0.000 0.286 46 K C -1.304 175.310 176.600 0.024 0.000 1.053 46 K CA -0.337 55.969 56.287 0.031 0.000 0.940 46 K CB 0.542 33.057 32.500 0.025 0.000 1.019 46 K HN 0.560 nan 8.250 nan 0.000 0.475 47 L N 6.697 127.932 121.223 0.019 0.000 2.305 47 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 47 L C -1.289 175.577 176.870 -0.006 0.000 1.013 47 L CA -0.308 54.535 54.840 0.005 0.000 0.819 47 L CB 1.172 43.235 42.059 0.006 0.000 1.227 47 L HN 0.642 nan 8.230 nan 0.000 0.417 48 I N 6.647 127.209 120.570 -0.013 0.000 2.382 48 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 48 I C -0.495 175.608 176.117 -0.022 0.000 1.007 48 I CA -0.400 60.890 61.300 -0.016 0.000 1.142 48 I CB 1.401 39.393 38.000 -0.013 0.000 1.289 48 I HN 0.507 nan 8.210 nan 0.000 0.453 49 I N 5.661 126.216 120.570 -0.025 0.000 2.365 49 I HA 0.586 4.756 4.170 -0.000 0.000 0.291 49 I C 0.367 176.471 176.117 -0.021 0.000 1.004 49 I CA -0.184 61.100 61.300 -0.027 0.000 1.311 49 I CB 1.470 39.450 38.000 -0.034 0.000 1.401 49 I HN 0.594 nan 8.210 nan 0.000 0.491 50 A N 4.552 127.359 122.820 -0.023 0.000 2.401 50 A HA 0.781 5.101 4.320 -0.000 0.000 0.310 50 A C -0.738 176.832 177.584 -0.024 0.000 1.075 50 A CA -0.503 51.521 52.037 -0.022 0.000 0.746 50 A CB 1.954 20.942 19.000 -0.020 0.000 1.277 50 A HN 0.566 nan 8.150 nan 0.000 0.425 51 S N 0.348 116.032 115.700 -0.027 0.000 2.571 51 S HA 0.675 5.145 4.470 -0.000 0.000 0.284 51 S C -0.298 174.295 174.600 -0.012 0.000 1.128 51 S CA 0.113 58.298 58.200 -0.025 0.000 0.970 51 S CB 1.268 64.446 63.200 -0.035 0.000 1.039 51 S HN 1.927 nan 8.310 nan 0.000 0.485 52 A N 3.536 126.356 122.820 -0.001 0.000 2.401 52 A HA 0.470 4.790 4.320 -0.000 0.000 0.259 52 A C -0.869 176.748 177.584 0.054 0.000 1.103 52 A CA -0.163 51.886 52.037 0.020 0.000 0.789 52 A CB -0.057 18.944 19.000 0.001 0.000 1.035 52 A HN 0.907 nan 8.150 nan 0.000 0.491 53 Y N 3.974 124.234 120.300 -0.067 0.000 2.477 53 Y HA 0.380 4.930 4.550 -0.000 0.000 0.349 53 Y C 0.593 176.465 175.900 -0.046 0.000 0.977 53 Y CA -0.702 57.356 58.100 -0.071 0.000 1.214 53 Y CB 0.419 38.834 38.460 -0.076 0.000 1.124 53 Y HN 0.603 nan 8.280 nan 0.000 0.521 54 L N 5.332 126.350 121.223 -0.342 0.000 2.095 54 L HA 0.093 4.433 4.340 -0.000 0.000 0.204 54 L C -0.705 175.887 176.870 -0.462 0.000 1.080 54 L CA -0.074 54.583 54.840 -0.305 0.000 0.759 54 L CB -1.630 40.313 42.059 -0.194 0.000 0.914 54 L HN 0.503 nan 8.230 nan 0.000 0.439 77 A N 5.814 128.786 122.820 0.254 0.000 2.567 77 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 77 A C -1.337 176.361 177.584 0.190 0.000 1.053 77 A CA -0.362 51.811 52.037 0.227 0.000 0.755 77 A CB -0.217 18.887 19.000 0.175 0.000 0.978 77 A HN 0.722 nan 8.150 nan 0.000 0.507 78 P HA -0.180 nan 4.420 nan 0.000 0.219 78 P C 1.430 178.755 177.300 0.042 0.000 1.146 78 P CA 0.890 64.037 63.100 0.079 0.000 0.808 78 P CB 0.041 31.776 31.700 0.058 0.000 0.779 79 I N -1.910 118.649 120.570 -0.019 0.000 2.335 79 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 79 I C 1.741 177.755 176.117 -0.173 0.000 1.129 79 I CA 1.600 62.829 61.300 -0.118 0.000 1.402 79 I CB -0.180 37.705 38.000 -0.192 0.000 1.069 79 I HN -0.035 nan 8.210 nan 0.000 0.424 80 Y N 0.793 121.114 120.300 0.035 0.000 2.242 80 Y HA -0.274 4.276 4.550 -0.000 0.000 0.291 80 Y C 2.591 178.522 175.900 0.052 0.000 1.137 80 Y CA 1.752 59.867 58.100 0.025 0.000 1.181 80 Y CB -0.296 38.162 38.460 -0.004 0.000 0.989 80 Y HN 0.294 nan 8.280 nan 0.000 0.527 81 E N 0.769 121.073 120.200 0.173 0.000 2.051 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 81 E C 2.035 178.716 176.600 0.135 0.000 0.991 81 E CA 1.435 57.925 56.400 0.150 0.000 0.799 81 E CB -0.280 29.481 29.700 0.103 0.000 0.748 81 E HN 0.465 nan 8.360 nan 0.000 0.449 82 I N 0.928 121.543 120.570 0.075 0.000 2.118 82 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 82 I C 2.492 178.634 176.117 0.041 0.000 1.070 82 I CA 1.125 62.450 61.300 0.041 0.000 1.327 82 I CB -0.293 37.713 38.000 0.009 0.000 1.034 82 I HN 0.251 nan 8.210 nan 0.000 0.405 83 L N -0.313 120.939 121.223 0.048 0.000 2.012 83 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 83 L C 2.739 179.654 176.870 0.074 0.000 1.073 83 L CA 1.650 56.518 54.840 0.047 0.000 0.748 83 L CB -0.921 41.174 42.059 0.061 0.000 0.891 83 L HN 0.335 nan 8.230 nan 0.000 0.431 84 H N 0.439 119.529 119.070 0.033 0.000 2.319 84 H HA -0.209 4.347 4.556 0.000 0.000 0.299 84 H C 1.910 177.239 175.328 0.001 0.000 1.092 84 H CA 2.149 58.211 56.048 0.022 0.000 1.302 84 H CB -0.101 29.686 29.762 0.041 0.000 1.373 84 H HN 0.272 nan 8.280 nan 0.000 0.497 85 D N 0.186 120.560 120.400 -0.043 0.000 2.117 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 85 D C 2.277 178.510 176.300 -0.111 0.000 0.987 85 D CA 1.349 55.288 54.000 -0.101 0.000 0.829 85 D CB -0.716 40.079 40.800 -0.009 0.000 0.961 85 D HN 0.557 nan 8.370 nan 0.000 0.460 86 A N 1.386 124.163 122.820 -0.071 0.000 1.883 86 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 86 A C 2.088 179.601 177.584 -0.118 0.000 1.186 86 A CA 1.702 53.697 52.037 -0.071 0.000 0.624 86 A CB -0.494 18.478 19.000 -0.046 0.000 0.822 86 A HN 0.156 nan 8.150 nan 0.000 0.444 87 K N -0.703 119.599 120.400 -0.163 0.000 2.103 87 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 87 K C 2.094 178.507 176.600 -0.312 0.000 1.048 87 K CA 1.265 57.391 56.287 -0.269 0.000 0.930 87 K CB -0.110 32.227 32.500 -0.271 0.000 0.716 87 K HN 0.464 nan 8.250 nan 0.000 0.444 88 E N 0.763 120.812 120.200 -0.251 0.000 2.007 88 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 88 E C 2.083 178.647 176.600 -0.059 0.000 0.999 88 E CA 1.158 57.467 56.400 -0.151 0.000 0.811 88 E CB 0.070 29.662 29.700 -0.179 0.000 0.762 88 E HN 0.164 nan 8.360 nan 0.000 0.450 89 R N 0.354 120.816 120.500 -0.064 0.000 2.096 89 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 89 R C 2.253 178.546 176.300 -0.012 0.000 1.139 89 R CA 1.314 57.397 56.100 -0.028 0.000 0.952 89 R CB -1.231 29.051 30.300 -0.030 0.000 0.854 89 R HN 0.205 nan 8.270 nan 0.000 0.436 90 A N 0.493 123.288 122.820 -0.041 0.000 1.908 90 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 90 A C 2.063 179.680 177.584 0.055 0.000 1.181 90 A CA 1.690 53.713 52.037 -0.023 0.000 0.627 90 A CB -0.844 18.109 19.000 -0.078 0.000 0.818 90 A HN 0.499 nan 8.150 nan 0.000 0.445 91 H N -0.529 118.527 119.070 -0.023 0.000 2.321 91 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 91 H C 1.804 177.124 175.328 -0.013 0.000 1.087 91 H CA 1.048 57.086 56.048 -0.017 0.000 1.319 91 H CB 0.087 29.834 29.762 -0.024 0.000 1.379 91 H HN 0.451 nan 8.280 nan 0.000 0.501 92 N N 0.586 119.358 118.700 0.119 0.000 2.381 92 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 92 N C 1.511 177.045 175.510 0.039 0.000 1.025 92 N CA 0.825 53.907 53.050 0.055 0.000 0.888 92 N CB -0.047 38.460 38.487 0.034 0.000 0.965 92 N HN 0.297 nan 8.380 nan 0.000 0.438 93 A N -0.063 122.782 122.820 0.042 0.000 2.259 93 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 93 A C 1.514 179.119 177.584 0.034 0.000 1.201 93 A CA 0.746 52.801 52.037 0.030 0.000 0.824 93 A CB -0.317 18.697 19.000 0.022 0.000 0.838 93 A HN 0.318 nan 8.150 nan 0.000 0.485 94 G N -2.143 106.683 108.800 0.044 0.000 2.176 94 G HA2 0.092 4.052 3.960 -0.000 0.000 0.232 94 G HA3 0.092 4.052 3.960 -0.000 0.000 0.232 94 G C 0.399 175.331 174.900 0.054 0.000 0.986 94 G CA 0.056 45.179 45.100 0.038 0.000 0.643 94 G HN 1.596 nan 8.290 nan 0.000 0.522 95 A N 0.532 123.400 122.820 0.081 0.000 2.396 95 A HA 0.665 4.985 4.320 -0.000 0.000 0.279 95 A C 1.377 179.063 177.584 0.170 0.000 1.165 95 A CA 0.719 52.814 52.037 0.097 0.000 0.824 95 A CB 0.457 19.501 19.000 0.073 0.000 1.100 95 A HN 0.170 nan 8.150 nan 0.000 0.516 96 K N 1.781 122.248 120.400 0.112 0.000 2.054 96 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 96 K C -0.011 176.676 176.600 0.146 0.000 1.031 96 K CA 0.751 57.097 56.287 0.099 0.000 0.952 96 K CB -0.291 32.232 32.500 0.039 0.000 0.775 96 K HN 0.744 nan 8.250 nan 0.000 0.447 97 N N 2.451 121.209 118.700 0.095 0.000 2.508 97 N HA 0.088 4.828 4.740 -0.000 0.000 0.253 97 N C -0.714 174.839 175.510 0.071 0.000 1.145 97 N CA 0.105 53.205 53.050 0.084 0.000 0.973 97 N CB 0.792 39.311 38.487 0.053 0.000 1.305 97 N HN -0.133 nan 8.380 nan 0.000 0.506 98 V N 1.573 121.534 119.914 0.079 0.000 2.604 98 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 98 V C 0.033 176.117 176.094 -0.016 0.000 1.043 98 V CA -0.844 61.454 62.300 -0.004 0.000 0.888 98 V CB 2.089 33.843 31.823 -0.116 0.000 0.995 98 V HN 0.596 nan 8.190 nan 0.000 0.429 99 E N 3.050 123.240 120.200 -0.017 0.000 2.340 99 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 99 E C -0.995 175.601 176.600 -0.008 0.000 0.891 99 E CA -0.946 55.451 56.400 -0.004 0.000 0.757 99 E CB 2.594 32.301 29.700 0.011 0.000 1.231 99 E HN 0.775 nan 8.360 nan 0.000 0.439 100 E N 2.135 122.340 120.200 0.008 0.000 2.254 100 E HA 0.618 4.968 4.350 -0.000 0.000 0.261 100 E C -0.600 176.014 176.600 0.024 0.000 1.051 100 E CA -1.150 55.260 56.400 0.016 0.000 0.902 100 E CB 1.561 31.289 29.700 0.046 0.000 1.168 100 E HN 0.460 nan 8.360 nan 0.000 0.423 101 R N 1.014 121.523 120.500 0.016 0.000 2.937 101 R HA 0.284 4.624 4.340 -0.000 0.000 0.273 101 R C -3.044 173.250 176.300 -0.011 0.000 1.176 101 R CA -1.147 54.960 56.100 0.011 0.000 1.132 101 R CB 1.446 31.747 30.300 0.003 0.000 1.270 101 R HN 0.423 nan 8.270 nan 0.000 0.425 102 P HA 0.242 nan 4.420 nan 0.000 0.275 102 P C -0.631 176.651 177.300 -0.031 0.000 1.228 102 P CA -0.434 62.626 63.100 -0.067 0.000 0.786 102 P CB 0.629 32.254 31.700 -0.125 0.000 0.927 103 I N 3.247 123.808 120.570 -0.014 0.000 2.378 103 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 103 I C -0.196 175.945 176.117 0.039 0.000 0.992 103 I CA -0.561 60.743 61.300 0.007 0.000 1.154 103 I CB 1.656 39.659 38.000 0.004 0.000 1.315 103 I HN 0.056 nan 8.210 nan 0.000 0.448 104 V N 5.425 125.361 119.914 0.036 0.000 2.680 104 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 104 V C 0.551 176.674 176.094 0.048 0.000 1.052 104 V CA 0.375 62.715 62.300 0.066 0.000 0.908 104 V CB 1.596 33.448 31.823 0.049 0.000 1.001 104 V HN 1.064 nan 8.190 nan 0.000 0.431 105 G N 3.910 112.744 108.800 0.058 0.000 2.562 105 G HA2 0.076 4.036 3.960 -0.000 0.000 0.250 105 G HA3 0.076 4.036 3.960 -0.000 0.000 0.250 105 G C 0.390 175.300 174.900 0.016 0.000 1.269 105 G CA 0.011 45.130 45.100 0.031 0.000 0.919 105 G HN 1.985 nan 8.290 nan 0.000 0.574 106 A N 2.105 124.930 122.820 0.008 0.000 2.507 106 A HA 0.504 4.824 4.320 -0.000 0.000 0.281 106 A C 0.243 177.828 177.584 0.000 0.000 1.154 106 A CA 0.711 52.748 52.037 0.001 0.000 0.828 106 A CB -0.188 18.811 19.000 -0.001 0.000 1.069 106 A HN 0.711 nan 8.150 nan 0.000 0.522 107 P HA -0.212 nan 4.420 nan 0.000 0.216 107 P C 1.584 178.879 177.300 -0.008 0.000 1.154 107 P CA 1.683 64.781 63.100 -0.004 0.000 0.865 107 P CB 0.013 31.709 31.700 -0.007 0.000 0.789 108 V N 1.588 121.496 119.914 -0.010 0.000 2.237 108 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 108 V C 2.462 178.549 176.094 -0.012 0.000 1.046 108 V CA 2.428 64.721 62.300 -0.012 0.000 1.007 108 V CB -1.402 30.414 31.823 -0.012 0.000 0.638 108 V HN 0.066 nan 8.190 nan 0.000 0.445 109 D N 0.285 120.680 120.400 -0.009 0.000 2.158 109 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 109 D C 2.184 178.480 176.300 -0.008 0.000 0.995 109 D CA 1.763 55.759 54.000 -0.008 0.000 0.846 109 D CB -0.233 40.564 40.800 -0.005 0.000 0.941 109 D HN 0.464 nan 8.370 nan 0.000 0.456 110 A N 0.984 123.800 122.820 -0.006 0.000 1.858 110 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 110 A C 2.209 179.786 177.584 -0.011 0.000 1.190 110 A CA 1.023 53.057 52.037 -0.005 0.000 0.617 110 A CB -0.828 18.172 19.000 -0.000 0.000 0.827 110 A HN 0.217 nan 8.150 nan 0.000 0.443 111 L N 0.138 121.353 121.223 -0.014 0.000 2.013 111 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 111 L C 2.441 179.296 176.870 -0.024 0.000 1.073 111 L CA 2.068 56.896 54.840 -0.020 0.000 0.753 111 L CB -0.576 41.469 42.059 -0.023 0.000 0.890 111 L HN 0.181 nan 8.230 nan 0.000 0.432 112 V N -0.064 119.837 119.914 -0.023 0.000 2.332 112 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 112 V C 2.387 178.466 176.094 -0.024 0.000 1.055 112 V CA 1.933 64.217 62.300 -0.027 0.000 1.038 112 V CB -1.056 30.753 31.823 -0.023 0.000 0.651 112 V HN 0.623 nan 8.190 nan 0.000 0.450 113 N N 0.280 118.970 118.700 -0.018 0.000 2.084 113 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 113 N C 1.691 177.191 175.510 -0.016 0.000 1.030 113 N CA 1.579 54.621 53.050 -0.014 0.000 0.849 113 N CB -0.304 38.177 38.487 -0.009 0.000 1.012 113 N HN 0.340 nan 8.380 nan 0.000 0.423 114 L N 0.512 121.725 121.223 -0.017 0.000 2.046 114 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 114 L C 2.095 178.951 176.870 -0.023 0.000 1.077 114 L CA 1.985 56.815 54.840 -0.017 0.000 0.747 114 L CB -1.254 40.795 42.059 -0.017 0.000 0.896 114 L HN 0.263 nan 8.230 nan 0.000 0.432 115 A N -0.800 122.001 122.820 -0.031 0.000 1.902 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 115 A C 1.958 179.519 177.584 -0.037 0.000 1.181 115 A CA 1.915 53.927 52.037 -0.041 0.000 0.623 115 A CB -0.756 18.211 19.000 -0.055 0.000 0.818 115 A HN 0.543 nan 8.150 nan 0.000 0.443 116 D N -0.968 119.413 120.400 -0.032 0.000 2.194 116 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 116 D C 1.878 178.167 176.300 -0.017 0.000 0.964 116 D CA 1.320 55.305 54.000 -0.026 0.000 0.846 116 D CB -0.247 40.540 40.800 -0.023 0.000 0.962 116 D HN 0.509 nan 8.370 nan 0.000 0.490 117 E N 0.692 120.883 120.200 -0.015 0.000 2.106 117 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 117 E C 1.401 177.997 176.600 -0.007 0.000 0.984 117 E CA 0.978 57.373 56.400 -0.009 0.000 0.806 117 E CB 0.174 29.870 29.700 -0.008 0.000 0.750 117 E HN 0.099 nan 8.360 nan 0.000 0.458 118 E N -0.002 120.192 120.200 -0.010 0.000 2.481 118 E HA 0.069 4.419 4.350 -0.000 0.000 0.198 118 E C -0.403 176.193 176.600 -0.007 0.000 1.027 118 E CA 0.018 56.414 56.400 -0.007 0.000 0.900 118 E CB 0.373 30.068 29.700 -0.008 0.000 0.993 118 E HN 0.161 nan 8.360 nan 0.000 0.482 119 K N 0.559 120.952 120.400 -0.013 0.000 3.257 119 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 119 K C -0.115 176.476 176.600 -0.014 0.000 0.984 119 K CA 0.365 56.645 56.287 -0.013 0.000 0.739 119 K CB -1.666 30.833 32.500 -0.001 0.000 1.351 119 K HN 0.170 nan 8.250 nan 0.000 0.463 120 A N 1.345 124.147 122.820 -0.030 0.000 2.425 120 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 120 A C 1.010 178.562 177.584 -0.052 0.000 1.077 120 A CA 0.386 52.399 52.037 -0.040 0.000 0.781 120 A CB 0.237 19.202 19.000 -0.058 0.000 1.020 120 A HN 0.471 nan 8.150 nan 0.000 0.494 121 D N -0.655 119.719 120.400 -0.043 0.000 2.474 121 D HA 0.318 4.958 4.640 -0.000 0.000 0.213 121 D C -0.260 175.922 176.300 -0.196 0.000 1.120 121 D CA -0.009 53.980 54.000 -0.017 0.000 0.836 121 D CB 0.189 41.092 40.800 0.171 0.000 1.019 121 D HN 0.295 nan 8.370 nan 0.000 0.507 122 L N 0.333 121.371 121.223 -0.309 0.000 2.526 122 L HA 0.496 4.836 4.340 -0.000 0.000 0.263 122 L C -2.183 174.533 176.870 -0.256 0.000 0.943 122 L CA -0.715 53.843 54.840 -0.471 0.000 0.859 122 L CB 2.094 43.556 42.059 -0.996 0.000 1.313 122 L HN -0.047 nan 8.230 nan 0.000 0.406 123 L N 5.365 126.473 121.223 -0.192 0.000 2.341 123 L HA 0.797 5.137 4.340 -0.000 0.000 0.278 123 L C -1.024 175.786 176.870 -0.099 0.000 1.005 123 L CA -0.991 53.777 54.840 -0.119 0.000 0.818 123 L CB 2.076 44.082 42.059 -0.087 0.000 1.259 123 L HN 0.366 nan 8.230 nan 0.000 0.418 124 V N 3.606 123.475 119.914 -0.075 0.000 2.540 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 124 V C -0.243 175.828 176.094 -0.038 0.000 1.035 124 V CA -0.693 61.575 62.300 -0.054 0.000 0.873 124 V CB 2.172 33.966 31.823 -0.048 0.000 0.992 124 V HN 0.545 nan 8.190 nan 0.000 0.428 125 V N 1.080 120.977 119.914 -0.029 0.000 3.114 125 V HA 1.016 5.136 4.120 -0.000 0.000 0.308 125 V C 0.195 176.279 176.094 -0.017 0.000 1.168 125 V CA -0.593 61.693 62.300 -0.023 0.000 1.015 125 V CB 1.841 33.651 31.823 -0.022 0.000 1.050 125 V HN 0.968 nan 8.190 nan 0.000 0.433 126 G N 0.948 109.740 108.800 -0.014 0.000 2.372 126 G HA2 0.376 4.336 3.960 -0.000 0.000 0.283 126 G HA3 0.376 4.336 3.960 -0.000 0.000 0.283 126 G C -0.282 174.613 174.900 -0.010 0.000 1.177 126 G CA -0.481 44.612 45.100 -0.011 0.000 0.842 126 G HN 0.854 nan 8.290 nan 0.000 0.503 127 N N 0.050 118.745 118.700 -0.007 0.000 2.492 127 N HA 0.295 5.035 4.740 -0.000 0.000 0.260 127 N C -0.445 175.061 175.510 -0.007 0.000 1.215 127 N CA 0.069 53.115 53.050 -0.006 0.000 0.923 127 N CB 1.467 39.952 38.487 -0.004 0.000 1.092 127 N HN 0.353 nan 8.380 nan 0.000 0.448 128 V N 0.599 120.509 119.914 -0.007 0.000 3.258 128 V HA 0.885 5.005 4.120 -0.000 0.000 0.299 128 V C -0.336 175.753 176.094 -0.007 0.000 1.376 128 V CA 0.247 62.543 62.300 -0.008 0.000 1.063 128 V CB 1.587 33.405 31.823 -0.009 0.000 1.103 128 V HN 0.908 nan 8.190 nan 0.000 0.451 129 G N 1.697 110.493 108.800 -0.007 0.000 2.322 129 G HA2 0.466 4.426 3.960 -0.000 0.000 0.295 129 G HA3 0.466 4.426 3.960 -0.000 0.000 0.295 129 G C -2.345 172.551 174.900 -0.007 0.000 1.369 129 G CA -0.632 44.464 45.100 -0.007 0.000 0.821 129 G HN 0.911 nan 8.290 nan 0.000 0.536 130 L N 1.001 122.220 121.223 -0.006 0.000 2.329 130 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 130 L C 1.466 178.333 176.870 -0.005 0.000 1.014 130 L CA -0.617 54.219 54.840 -0.006 0.000 0.814 130 L CB 2.161 44.215 42.059 -0.007 0.000 1.257 130 L HN 0.746 nan 8.230 nan 0.000 0.424 131 S N -1.286 114.411 115.700 -0.005 0.000 2.603 131 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 131 S C 0.885 175.483 174.600 -0.004 0.000 0.967 131 S CA -0.009 58.189 58.200 -0.004 0.000 0.920 131 S CB -0.615 62.583 63.200 -0.004 0.000 0.773 131 S HN 0.790 nan 8.310 nan 0.000 0.529 132 T N -0.235 114.317 114.554 -0.004 0.000 2.726 132 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 132 T C 1.412 176.110 174.700 -0.004 0.000 1.013 132 T CA -0.644 61.454 62.100 -0.004 0.000 0.996 132 T CB 0.166 69.032 68.868 -0.005 0.000 1.016 132 T HN 0.123 nan 8.240 nan 0.000 0.529 133 I N 1.005 121.573 120.570 -0.003 0.000 2.127 133 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 133 I C 3.076 179.191 176.117 -0.003 0.000 1.075 133 I CA 1.783 63.081 61.300 -0.003 0.000 1.334 133 I CB -1.010 36.988 38.000 -0.003 0.000 1.040 133 I HN 0.869 nan 8.210 nan 0.000 0.405 134 A N 1.063 123.881 122.820 -0.004 0.000 1.883 134 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 134 A C 2.453 180.034 177.584 -0.004 0.000 1.186 134 A CA 2.005 54.039 52.037 -0.004 0.000 0.624 134 A CB -1.548 17.449 19.000 -0.005 0.000 0.822 134 A HN 0.478 nan 8.150 nan 0.000 0.444 135 G N -1.090 107.708 108.800 -0.005 0.000 2.450 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 135 G C 1.705 176.602 174.900 -0.004 0.000 1.130 135 G CA 0.845 45.942 45.100 -0.005 0.000 0.760 135 G HN 0.435 nan 8.290 nan 0.000 0.557 136 R N -0.599 119.899 120.500 -0.004 0.000 2.156 136 R HA 0.247 4.587 4.340 -0.000 0.000 0.207 136 R C 2.202 178.501 176.300 -0.003 0.000 1.040 136 R CA -0.123 55.975 56.100 -0.003 0.000 1.013 136 R CB -0.600 29.698 30.300 -0.003 0.000 0.931 136 R HN 0.316 nan 8.270 nan 0.000 0.465 137 L N 1.009 122.230 121.223 -0.003 0.000 2.179 137 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 137 L C 1.541 178.410 176.870 -0.003 0.000 1.096 137 L CA 1.422 56.260 54.840 -0.002 0.000 0.779 137 L CB -0.257 41.800 42.059 -0.002 0.000 0.922 137 L HN 0.128 nan 8.230 nan 0.000 0.443 138 L N -0.691 120.530 121.223 -0.003 0.000 2.592 138 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 138 L C 1.436 178.303 176.870 -0.004 0.000 1.127 138 L CA -0.094 54.744 54.840 -0.004 0.000 0.884 138 L CB -0.298 41.759 42.059 -0.004 0.000 1.065 138 L HN 0.187 nan 8.230 nan 0.000 0.457 139 G N -0.038 108.760 108.800 -0.003 0.000 2.553 139 G HA2 0.297 4.257 3.960 -0.000 0.000 0.278 139 G HA3 0.297 4.257 3.960 -0.000 0.000 0.278 139 G C -0.120 174.779 174.900 -0.003 0.000 1.349 139 G CA -0.048 45.050 45.100 -0.004 0.000 1.037 139 G HN 0.229 nan 8.290 nan 0.000 0.508 140 S N -1.819 113.879 115.700 -0.002 0.000 2.537 140 S HA 0.404 4.874 4.470 -0.000 0.000 0.301 140 S C 1.044 175.644 174.600 -0.001 0.000 1.092 140 S CA -0.506 57.693 58.200 -0.001 0.000 1.048 140 S CB 1.858 65.057 63.200 -0.002 0.000 1.053 140 S HN 0.348 nan 8.310 nan 0.000 0.501 141 V N 2.415 122.329 119.914 0.000 0.000 2.287 141 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 141 V C -0.340 175.755 176.094 0.002 0.000 1.053 141 V CA 1.901 64.202 62.300 0.001 0.000 1.027 141 V CB -1.793 30.032 31.823 0.002 0.000 0.646 141 V HN 0.814 nan 8.190 nan 0.000 0.447 142 P HA -0.205 nan 4.420 nan 0.000 0.216 142 P C 1.584 178.885 177.300 0.002 0.000 1.153 142 P CA 2.414 65.516 63.100 0.003 0.000 0.858 142 P CB -0.077 31.625 31.700 0.004 0.000 0.789 143 A N -0.511 122.309 122.820 -0.000 0.000 1.969 143 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 143 A C 2.278 179.862 177.584 -0.001 0.000 1.169 143 A CA 1.875 53.911 52.037 -0.001 0.000 0.635 143 A CB -1.601 17.397 19.000 -0.003 0.000 0.810 143 A HN 0.177 nan 8.150 nan 0.000 0.445 144 N N -0.143 118.556 118.700 -0.000 0.000 2.106 144 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 144 N C 1.484 176.995 175.510 0.001 0.000 1.029 144 N CA 1.613 54.663 53.050 -0.000 0.000 0.848 144 N CB -0.244 38.243 38.487 -0.000 0.000 1.007 144 N HN 0.125 nan 8.380 nan 0.000 0.423 145 V N -0.222 119.693 119.914 0.002 0.000 2.407 145 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 145 V C 2.385 178.481 176.094 0.003 0.000 1.055 145 V CA 1.904 64.205 62.300 0.002 0.000 1.049 145 V CB -0.792 31.034 31.823 0.003 0.000 0.662 145 V HN 0.424 nan 8.190 nan 0.000 0.455 146 S N -0.595 115.107 115.700 0.003 0.000 2.382 146 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 146 S C 2.213 176.814 174.600 0.002 0.000 1.027 146 S CA 1.851 60.052 58.200 0.003 0.000 0.991 146 S CB -0.251 62.950 63.200 0.002 0.000 0.823 146 S HN 0.571 nan 8.310 nan 0.000 0.469 147 R N 0.116 120.616 120.500 0.001 0.000 2.075 147 R HA 0.132 4.472 4.340 -0.000 0.000 0.226 147 R C 2.650 178.950 176.300 0.001 0.000 1.114 147 R CA 0.639 56.739 56.100 0.000 0.000 0.972 147 R CB -0.156 30.143 30.300 -0.001 0.000 0.869 147 R HN 0.320 nan 8.270 nan 0.000 0.437 148 R N -0.129 120.372 120.500 0.001 0.000 2.073 148 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 148 R C 1.847 178.148 176.300 0.002 0.000 1.134 148 R CA 1.518 57.618 56.100 0.001 0.000 0.952 148 R CB -0.207 30.093 30.300 0.001 0.000 0.850 148 R HN 0.194 nan 8.270 nan 0.000 0.433 149 A N 0.681 123.503 122.820 0.002 0.000 2.307 149 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 149 A C 0.701 178.287 177.584 0.003 0.000 1.228 149 A CA -0.117 51.922 52.037 0.003 0.000 0.857 149 A CB -0.051 18.952 19.000 0.004 0.000 0.897 149 A HN 0.322 nan 8.150 nan 0.000 0.495 150 K N -0.851 119.551 120.400 0.003 0.000 3.071 150 K HA -0.165 4.155 4.320 -0.000 0.000 0.262 150 K C -0.453 176.149 176.600 0.004 0.000 0.977 150 K CA 0.751 57.040 56.287 0.003 0.000 0.721 150 K CB -1.624 30.878 32.500 0.002 0.000 1.293 150 K HN 0.479 nan 8.250 nan 0.000 0.475 151 V N 0.297 120.214 119.914 0.005 0.000 3.126 151 V HA 0.444 4.564 4.120 -0.000 0.000 0.314 151 V C -0.778 175.320 176.094 0.007 0.000 1.138 151 V CA -0.828 61.475 62.300 0.006 0.000 1.034 151 V CB 2.077 33.904 31.823 0.007 0.000 1.075 151 V HN 0.275 nan 8.190 nan 0.000 0.442 152 D N 1.433 121.838 120.400 0.010 0.000 2.225 152 D HA 0.575 5.215 4.640 -0.000 0.000 0.249 152 D C -0.761 175.546 176.300 0.013 0.000 1.052 152 D CA 0.199 54.206 54.000 0.011 0.000 0.909 152 D CB 1.866 42.674 40.800 0.014 0.000 1.186 152 D HN 0.356 nan 8.370 nan 0.000 0.431 153 V N 2.157 122.078 119.914 0.012 0.000 2.604 153 V HA 0.439 4.559 4.120 -0.000 0.000 0.305 153 V C -0.778 175.327 176.094 0.019 0.000 1.043 153 V CA -0.907 61.401 62.300 0.015 0.000 0.888 153 V CB 1.908 33.737 31.823 0.010 0.000 0.995 153 V HN 0.307 nan 8.190 nan 0.000 0.429 154 L N 6.228 127.468 121.223 0.027 0.000 2.349 154 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 154 L C -0.820 176.075 176.870 0.041 0.000 0.996 154 L CA 0.010 54.873 54.840 0.038 0.000 0.825 154 L CB 1.417 43.514 42.059 0.063 0.000 1.243 154 L HN 0.565 nan 8.230 nan 0.000 0.412 155 I N 5.811 126.404 120.570 0.040 0.000 2.339 155 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 155 I C -0.614 175.548 176.117 0.075 0.000 0.994 155 I CA -0.910 60.418 61.300 0.046 0.000 1.191 155 I CB 1.774 39.795 38.000 0.034 0.000 1.343 155 I HN 0.270 nan 8.210 nan 0.000 0.458 156 V N 5.993 125.951 119.914 0.073 0.000 2.394 156 V HA 0.212 4.332 4.120 -0.000 0.000 0.282 156 V C 0.276 176.411 176.094 0.068 0.000 1.031 156 V CA -0.722 61.629 62.300 0.084 0.000 0.881 156 V CB 1.018 32.861 31.823 0.033 0.000 0.982 156 V HN 0.677 nan 8.190 nan 0.000 0.451 157 H N 2.475 121.565 119.070 0.034 0.000 2.607 157 H HA 0.414 4.970 4.556 0.000 0.000 0.367 157 H C -0.101 175.242 175.328 0.025 0.000 1.181 157 H CA -0.324 55.738 56.048 0.023 0.000 1.402 157 H CB 1.227 31.000 29.762 0.020 0.000 1.474 157 H HN 0.612 nan 8.280 nan 0.000 0.596 158 T N 0.084 114.635 114.554 -0.005 0.000 2.824 158 T HA 0.390 4.739 4.350 -0.000 0.000 0.280 158 T C -0.168 174.538 174.700 0.009 0.000 0.995 158 T CA -0.139 61.925 62.100 -0.061 0.000 1.009 158 T CB 0.832 69.694 68.868 -0.011 0.000 0.955 158 T HN 0.870 nan 8.240 nan 0.000 0.452 159 T N 0.000 114.536 114.554 -0.029 0.000 3.816 159 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 159 T CA 0.000 62.118 62.100 0.031 0.000 1.349 159 T CB 0.000 68.886 68.868 0.030 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658