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 5cha_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.123 176.117 0.009 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 5.129 125.053 119.914 0.017 0.000 2.407 17 V HA 0.365 4.485 4.120 -0.000 0.000 0.278 17 V C 0.702 176.804 176.094 0.013 0.000 1.037 17 V CA -0.083 62.232 62.300 0.025 0.000 0.900 17 V CB 1.150 32.995 31.823 0.037 0.000 0.983 17 V HN 0.971 nan 8.190 nan 0.000 0.459 18 N N 3.029 121.738 118.700 0.014 0.000 2.818 18 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 18 N C 0.324 175.837 175.510 0.005 0.000 1.108 18 N CA 1.028 54.085 53.050 0.011 0.000 0.745 18 N CB -0.946 37.548 38.487 0.012 0.000 1.104 18 N HN 0.984 nan 8.380 nan 0.000 0.557 19 G N -0.889 107.910 108.800 -0.001 0.000 2.510 19 G HA2 0.602 4.561 3.960 -0.000 0.000 0.280 19 G HA3 0.602 4.561 3.960 -0.000 0.000 0.280 19 G C -0.472 174.430 174.900 0.004 0.000 1.386 19 G CA -0.218 44.876 45.100 -0.009 0.000 1.047 19 G HN 0.307 nan 8.290 nan 0.000 0.527 20 E N -1.324 118.881 120.200 0.008 0.000 2.393 20 E HA 0.369 4.719 4.350 -0.000 0.000 0.273 20 E C -0.946 175.675 176.600 0.035 0.000 0.918 20 E CA -0.774 55.642 56.400 0.028 0.000 0.773 20 E CB 2.148 31.873 29.700 0.043 0.000 1.275 20 E HN 0.540 nan 8.360 nan 0.000 0.451 21 E N 0.872 121.106 120.200 0.057 0.000 2.316 21 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 21 E C -0.745 175.942 176.600 0.145 0.000 1.029 21 E CA -0.378 56.078 56.400 0.095 0.000 0.871 21 E CB 0.646 30.427 29.700 0.135 0.000 1.022 21 E HN 0.553 nan 8.360 nan 0.000 0.418 22 A N 3.491 126.434 122.820 0.205 0.000 2.272 22 A HA 0.308 4.628 4.320 -0.000 0.000 0.275 22 A C -0.375 177.305 177.584 0.160 0.000 1.096 22 A CA -0.643 51.535 52.037 0.235 0.000 0.822 22 A CB 0.812 20.031 19.000 0.366 0.000 1.088 22 A HN 0.504 nan 8.150 nan 0.000 0.495 23 V N 2.372 122.272 119.914 -0.024 0.000 2.530 23 V HA 0.226 4.345 4.120 -0.000 0.000 0.282 23 V C -2.032 173.891 176.094 -0.286 0.000 1.048 23 V CA -1.102 61.091 62.300 -0.179 0.000 0.997 23 V CB 0.727 32.432 31.823 -0.196 0.000 0.987 23 V HN 0.755 nan 8.190 nan 0.000 0.477 24 P HA 0.122 nan 4.420 nan 0.000 0.262 24 P C 0.964 178.078 177.300 -0.310 0.000 1.182 24 P CA 1.296 64.001 63.100 -0.659 0.000 0.761 24 P CB 0.340 31.430 31.700 -1.016 0.000 0.795 25 G N 2.768 111.463 108.800 -0.174 0.000 2.184 25 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.264 25 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.264 25 G C 1.056 175.773 174.900 -0.305 0.000 0.975 25 G CA 0.596 45.585 45.100 -0.185 0.000 0.642 25 G HN 0.621 nan 8.290 nan 0.000 0.536 26 S N -1.798 113.652 115.700 -0.416 0.000 2.522 26 S HA 0.175 4.645 4.470 -0.000 0.000 0.227 26 S C 0.631 174.615 174.600 -1.026 0.000 0.986 26 S CA 0.655 58.436 58.200 -0.699 0.000 0.929 26 S CB -0.221 62.520 63.200 -0.764 0.000 0.769 26 S HN 0.650 nan 8.310 nan 0.000 0.529 27 W N 2.307 123.296 121.300 -0.518 0.000 2.148 27 W HA 0.426 5.086 4.660 -0.000 0.000 0.288 27 W C -2.132 173.802 176.519 -0.975 0.000 0.920 27 W CA -2.079 54.685 57.345 -0.968 0.000 1.904 27 W CB 1.124 30.213 29.460 -0.619 0.000 2.083 27 W HN 0.054 nan 8.180 nan 0.000 0.398 28 P HA -0.184 nan 4.420 nan 0.000 0.225 28 P C 0.780 177.925 177.300 -0.258 0.000 1.148 28 P CA 1.566 64.407 63.100 -0.431 0.000 0.779 28 P CB 0.099 31.607 31.700 -0.321 0.000 0.780 29 W N -0.040 121.267 121.300 0.012 0.000 3.003 29 W HA 0.331 4.990 4.660 -0.001 0.000 0.257 29 W C 0.799 177.349 176.519 0.051 0.000 1.308 29 W CA -0.500 56.844 57.345 -0.001 0.000 1.529 29 W CB -1.486 27.980 29.460 0.010 0.000 1.115 29 W HN -0.127 nan 8.180 nan 0.000 0.659 30 Q N 3.019 122.799 119.800 -0.034 0.000 2.271 30 Q HA 0.290 4.630 4.340 -0.000 0.000 0.273 30 Q C -0.154 175.945 176.000 0.165 0.000 1.051 30 Q CA -0.107 55.755 55.803 0.100 0.000 0.901 30 Q CB 0.936 29.662 28.738 -0.020 0.000 1.174 30 Q HN 0.245 nan 8.270 nan 0.000 0.385 31 V N 1.035 121.066 119.914 0.195 0.000 3.019 31 V HA 0.888 5.008 4.120 -0.000 0.000 0.317 31 V C -0.599 175.584 176.094 0.148 0.000 1.094 31 V CA -0.577 61.811 62.300 0.146 0.000 1.000 31 V CB 1.935 33.809 31.823 0.086 0.000 1.060 31 V HN 0.758 nan 8.190 nan 0.000 0.443 32 S N 2.002 117.659 115.700 -0.072 0.000 2.500 32 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 32 S C -1.135 173.352 174.600 -0.188 0.000 1.092 32 S CA -0.616 57.429 58.200 -0.257 0.000 1.030 32 S CB 1.209 63.767 63.200 -1.070 0.000 1.031 32 S HN 0.752 nan 8.310 nan 0.000 0.483 33 L N 3.868 124.979 121.223 -0.186 0.000 2.289 33 L HA 0.574 4.914 4.340 -0.000 0.000 0.285 33 L C 0.412 177.021 176.870 -0.435 0.000 1.049 33 L CA 0.197 54.797 54.840 -0.400 0.000 0.804 33 L CB 1.155 42.784 42.059 -0.717 0.000 1.195 33 L HN 0.747 nan 8.230 nan 0.000 0.428 34 Q N 1.980 121.688 119.800 -0.153 0.000 2.301 34 Q HA 0.404 4.744 4.340 -0.000 0.000 0.267 34 Q C -0.892 175.324 176.000 0.360 0.000 1.035 34 Q CA -0.815 55.034 55.803 0.077 0.000 0.856 34 Q CB 2.507 31.258 28.738 0.021 0.000 1.337 34 Q HN 0.702 nan 8.270 nan 0.000 0.450 35 D N 0.889 121.542 120.400 0.423 0.000 2.506 35 D HA 0.154 4.793 4.640 -0.000 0.000 0.272 35 D C 0.069 176.453 176.300 0.140 0.000 1.214 35 D CA -0.548 53.605 54.000 0.255 0.000 1.067 35 D CB 0.805 41.650 40.800 0.076 0.000 1.117 35 D HN 0.115 nan 8.370 nan 0.000 0.578 36 K N -0.166 120.279 120.400 0.075 0.000 2.476 36 K HA 0.031 4.350 4.320 -0.000 0.000 0.196 36 K C 1.413 178.043 176.600 0.049 0.000 1.025 36 K CA 0.229 56.549 56.287 0.055 0.000 1.138 36 K CB -0.841 31.679 32.500 0.033 0.000 0.860 36 K HN 0.631 nan 8.250 nan 0.000 0.515 37 T N -4.336 110.256 114.554 0.062 0.000 3.081 37 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 37 T C 1.227 175.971 174.700 0.074 0.000 1.100 37 T CA 0.616 62.746 62.100 0.051 0.000 1.038 37 T CB 0.194 69.086 68.868 0.039 0.000 0.962 37 T HN 0.222 nan 8.240 nan 0.000 0.516 38 G N 0.506 109.370 108.800 0.106 0.000 2.144 38 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.218 38 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.218 38 G C -0.233 174.808 174.900 0.235 0.000 0.988 38 G CA 0.045 45.223 45.100 0.130 0.000 0.659 38 G HN 0.734 nan 8.290 nan 0.000 0.522 39 F N -0.351 119.639 119.950 0.066 0.000 2.675 39 F HA 0.724 5.250 4.527 -0.001 0.000 0.324 39 F C 0.340 176.225 175.800 0.142 0.000 1.106 39 F CA -1.523 56.513 58.000 0.060 0.000 0.970 39 F CB 1.060 40.075 39.000 0.025 0.000 1.385 39 F HN 0.094 nan 8.300 nan 0.000 0.489 40 H N 2.787 121.626 119.070 -0.386 0.000 3.145 40 H HA 0.071 4.627 4.556 -0.000 0.000 0.288 40 H C 0.065 175.376 175.328 -0.029 0.000 0.969 40 H CA 0.696 56.463 56.048 -0.468 0.000 1.444 40 H CB 0.062 29.222 29.762 -1.003 0.000 1.500 40 H HN 0.522 nan 8.280 nan 0.000 0.552 41 F N 0.734 120.513 119.950 -0.286 0.000 2.784 41 F HA 0.436 4.963 4.527 -0.000 0.000 0.323 41 F C -0.189 175.411 175.800 -0.334 0.000 1.085 41 F CA -0.732 57.127 58.000 -0.235 0.000 1.196 41 F CB -0.023 38.932 39.000 -0.073 0.000 1.053 41 F HN 0.403 nan 8.300 nan 0.000 0.578 42 c N 0.246 118.291 118.600 -0.925 0.000 3.253 42 c HA 0.683 5.253 4.570 -0.000 0.000 0.342 42 c C 0.490 174.420 174.090 -0.266 0.000 1.306 42 c CA -0.683 55.343 56.329 -0.505 0.000 1.207 42 c CB 1.110 43.438 42.510 -0.304 0.000 1.479 42 c HN 0.698 nan 8.230 nan 0.000 0.469 43 G N -0.022 108.751 108.800 -0.046 0.000 2.511 43 G HA2 0.804 4.764 3.960 -0.000 0.000 0.316 43 G HA3 0.804 4.764 3.960 -0.000 0.000 0.316 43 G C -0.286 174.634 174.900 0.033 0.000 1.210 43 G CA 0.249 45.424 45.100 0.125 0.000 0.969 43 G HN 1.481 nan 8.290 nan 0.000 0.492 44 G N -1.595 107.257 108.800 0.087 0.000 2.623 44 G HA2 0.528 4.487 3.960 -0.000 0.000 0.290 44 G HA3 0.528 4.487 3.960 -0.000 0.000 0.290 44 G C -1.352 173.628 174.900 0.135 0.000 1.437 44 G CA -0.323 44.822 45.100 0.075 0.000 0.798 44 G HN 0.796 nan 8.290 nan 0.000 0.488 45 S N -0.379 115.403 115.700 0.136 0.000 2.532 45 S HA 0.536 5.005 4.470 -0.000 0.000 0.299 45 S C -0.332 174.375 174.600 0.178 0.000 1.105 45 S CA -0.491 57.828 58.200 0.198 0.000 1.018 45 S CB 1.484 64.752 63.200 0.113 0.000 1.021 45 S HN 0.529 nan 8.310 nan 0.000 0.483 46 L N 4.140 125.504 121.223 0.234 0.000 2.313 46 L HA 0.390 4.729 4.340 -0.000 0.000 0.282 46 L C 0.927 177.926 176.870 0.215 0.000 1.092 46 L CA -0.053 54.928 54.840 0.235 0.000 0.831 46 L CB 0.489 42.692 42.059 0.240 0.000 1.159 46 L HN 0.775 nan 8.230 nan 0.000 0.442 47 I N -0.444 120.256 120.570 0.216 0.000 4.227 47 I HA 0.333 4.503 4.170 -0.000 0.000 0.334 47 I C 0.306 176.547 176.117 0.206 0.000 1.341 47 I CA -0.233 61.155 61.300 0.147 0.000 1.123 47 I CB 0.177 38.215 38.000 0.063 0.000 1.097 47 I HN 0.560 nan 8.210 nan 0.000 0.399 48 N N 0.739 119.627 118.700 0.314 0.000 3.039 48 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 48 N C -0.388 175.347 175.510 0.374 0.000 1.497 48 N CA -0.659 52.578 53.050 0.312 0.000 0.861 48 N CB 1.832 40.499 38.487 0.301 0.000 1.479 48 N HN -0.027 nan 8.380 nan 0.000 0.547 49 E N 0.056 120.302 120.200 0.077 0.000 2.285 49 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 49 E C 0.395 177.025 176.600 0.049 0.000 0.997 49 E CA 0.781 57.111 56.400 -0.118 0.000 0.845 49 E CB 0.172 29.624 29.700 -0.414 0.000 0.782 49 E HN 0.321 nan 8.360 nan 0.000 0.491 50 N N -1.176 117.588 118.700 0.107 0.000 2.184 50 N HA 0.044 4.784 4.740 -0.000 0.000 0.206 50 N C -0.930 174.492 175.510 -0.146 0.000 1.151 50 N CA 0.100 53.140 53.050 -0.017 0.000 0.878 50 N CB 0.757 39.235 38.487 -0.015 0.000 1.014 50 N HN 0.008 nan 8.380 nan 0.000 0.512 51 W N 0.571 121.912 121.300 0.068 0.000 3.022 51 W HA 0.499 5.158 4.660 -0.001 0.000 0.335 51 W C -0.674 175.893 176.519 0.079 0.000 1.133 51 W CA -0.501 56.881 57.345 0.061 0.000 1.219 51 W CB 1.300 30.774 29.460 0.022 0.000 1.409 51 W HN -0.433 nan 8.180 nan 0.000 0.507 52 V N 3.155 123.247 119.914 0.297 0.000 2.680 52 V HA 0.592 4.711 4.120 -0.000 0.000 0.309 52 V C -0.899 175.308 176.094 0.188 0.000 1.052 52 V CA -1.140 61.282 62.300 0.205 0.000 0.908 52 V CB 2.007 33.911 31.823 0.134 0.000 1.001 52 V HN 0.290 nan 8.190 nan 0.000 0.431 53 V N 3.575 123.568 119.914 0.132 0.000 2.459 53 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 53 V C 0.076 176.203 176.094 0.054 0.000 1.029 53 V CA 0.300 62.653 62.300 0.090 0.000 0.874 53 V CB 2.095 33.948 31.823 0.050 0.000 0.985 53 V HN 1.087 nan 8.190 nan 0.000 0.438 54 T N 3.947 118.520 114.554 0.032 0.000 2.654 54 T HA 0.778 5.127 4.350 -0.000 0.000 0.289 54 T C -0.772 173.893 174.700 -0.058 0.000 1.062 54 T CA 0.186 62.278 62.100 -0.014 0.000 1.041 54 T CB 1.700 70.557 68.868 -0.019 0.000 1.417 54 T HN 0.964 nan 8.240 nan 0.000 0.510 55 A N 0.381 123.116 122.820 -0.142 0.000 2.304 55 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 55 A C 1.393 178.802 177.584 -0.292 0.000 1.132 55 A CA 0.210 52.109 52.037 -0.230 0.000 0.819 55 A CB 0.424 19.179 19.000 -0.408 0.000 1.094 55 A HN 1.135 nan 8.150 nan 0.000 0.492 56 A N 0.944 123.561 122.820 -0.338 0.000 1.969 56 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 56 A C 1.809 179.082 177.584 -0.517 0.000 1.169 56 A CA 1.746 53.460 52.037 -0.538 0.000 0.635 56 A CB -1.049 17.284 19.000 -1.112 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.445 57 H N -1.433 117.419 119.070 -0.363 0.000 2.456 57 H HA -0.122 4.433 4.556 -0.000 0.000 0.296 57 H C 1.654 176.986 175.328 0.006 0.000 1.079 57 H CA 1.475 57.487 56.048 -0.060 0.000 1.322 57 H CB -0.838 28.991 29.762 0.113 0.000 1.388 57 H HN 0.405 nan 8.280 nan 0.000 0.538 58 c N 1.555 120.000 118.600 -0.258 0.000 2.460 58 c HA 0.084 4.654 4.570 -0.000 0.000 0.291 58 c C 1.992 176.123 174.090 0.068 0.000 1.493 58 c CA 0.779 57.105 56.329 -0.005 0.000 1.748 58 c CB -1.629 40.905 42.510 0.041 0.000 1.656 58 c HN 0.912 nan 8.230 nan 0.000 0.576 59 G N 1.035 109.837 108.800 0.003 0.000 2.341 59 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.292 59 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.292 59 G C 0.082 174.973 174.900 -0.016 0.000 1.021 59 G CA 0.395 45.483 45.100 -0.020 0.000 0.905 59 G HN 0.493 nan 8.290 nan 0.000 0.508 60 V N 0.520 120.470 119.914 0.061 0.000 2.763 60 V HA 0.551 4.670 4.120 -0.000 0.000 0.306 60 V C 1.072 177.187 176.094 0.034 0.000 1.059 60 V CA 0.706 63.070 62.300 0.108 0.000 1.138 60 V CB 1.105 33.021 31.823 0.155 0.000 0.940 60 V HN 1.013 nan 8.190 nan 0.000 0.489 61 T N -0.714 113.863 114.554 0.037 0.000 2.906 61 T HA 0.337 4.686 4.350 -0.000 0.000 0.295 61 T C 0.887 175.600 174.700 0.022 0.000 1.075 61 T CA 0.068 62.173 62.100 0.007 0.000 1.005 61 T CB 1.710 70.567 68.868 -0.019 0.000 1.136 61 T HN 0.852 nan 8.240 nan 0.000 0.498 62 T N -0.990 113.562 114.554 -0.004 0.000 3.139 62 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 62 T C 1.743 176.445 174.700 0.003 0.000 1.164 62 T CA 1.110 63.205 62.100 -0.007 0.000 1.075 62 T CB -0.642 68.209 68.868 -0.028 0.000 0.904 62 T HN 0.846 nan 8.240 nan 0.000 0.540 63 S N -0.060 115.646 115.700 0.010 0.000 2.535 63 S HA 0.145 4.614 4.470 -0.000 0.000 0.214 63 S C 0.109 174.735 174.600 0.043 0.000 0.980 63 S CA -0.687 57.522 58.200 0.015 0.000 0.907 63 S CB -0.041 63.160 63.200 0.001 0.000 0.790 63 S HN 0.414 nan 8.310 nan 0.000 0.510 64 D N 1.178 121.622 120.400 0.074 0.000 2.348 64 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 64 D C -0.702 175.652 176.300 0.091 0.000 1.110 64 D CA -0.262 53.826 54.000 0.146 0.000 0.967 64 D CB 1.825 42.807 40.800 0.304 0.000 1.139 64 D HN 0.054 nan 8.370 nan 0.000 0.466 65 V N 1.163 121.128 119.914 0.085 0.000 2.604 65 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 65 V C -0.165 175.927 176.094 -0.004 0.000 1.043 65 V CA -0.808 61.511 62.300 0.031 0.000 0.888 65 V CB 2.282 34.118 31.823 0.023 0.000 0.995 65 V HN 0.245 nan 8.190 nan 0.000 0.429 66 V N 5.812 125.719 119.914 -0.012 0.000 2.406 66 V HA 0.367 4.486 4.120 -0.000 0.000 0.272 66 V C -0.150 175.923 176.094 -0.035 0.000 1.043 66 V CA -0.337 61.947 62.300 -0.026 0.000 0.915 66 V CB 1.631 33.456 31.823 0.004 0.000 0.988 66 V HN 0.590 nan 8.190 nan 0.000 0.466 67 V N 5.123 124.993 119.914 -0.073 0.000 2.357 67 V HA 0.775 4.895 4.120 -0.000 0.000 0.284 67 V C 0.358 176.419 176.094 -0.055 0.000 1.018 67 V CA -0.392 61.857 62.300 -0.086 0.000 0.841 67 V CB 1.326 33.041 31.823 -0.180 0.000 0.991 67 V HN 0.951 nan 8.190 nan 0.000 0.437 68 A N 3.298 126.114 122.820 -0.008 0.000 2.355 68 A HA 0.842 5.162 4.320 -0.000 0.000 0.324 68 A C 0.952 178.554 177.584 0.029 0.000 1.117 68 A CA 0.021 52.076 52.037 0.030 0.000 0.785 68 A CB 1.446 20.482 19.000 0.060 0.000 1.254 68 A HN 1.953 nan 8.150 nan 0.000 0.453 69 G N 0.259 109.085 108.800 0.043 0.000 2.141 69 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.231 69 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.231 69 G C -0.051 174.895 174.900 0.076 0.000 0.984 69 G CA 0.295 45.420 45.100 0.043 0.000 0.660 69 G HN 0.760 nan 8.290 nan 0.000 0.525 70 E N -0.990 119.271 120.200 0.102 0.000 2.301 70 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 70 E C 0.491 177.307 176.600 0.360 0.000 1.030 70 E CA -0.527 55.958 56.400 0.141 0.000 0.852 70 E CB 1.207 30.895 29.700 -0.021 0.000 1.060 70 E HN 0.243 nan 8.360 nan 0.000 0.401 71 F N 1.892 121.951 119.950 0.183 0.000 2.463 71 F HA 0.170 4.697 4.527 -0.000 0.000 0.271 71 F C 0.232 176.229 175.800 0.328 0.000 0.888 71 F CA -0.010 58.126 58.000 0.226 0.000 1.149 71 F CB 0.638 39.690 39.000 0.088 0.000 1.071 71 F HN 0.295 nan 8.300 nan 0.000 0.802 72 D N 1.134 121.527 120.400 -0.010 0.000 2.256 72 D HA 0.205 4.845 4.640 -0.000 0.000 0.240 72 D C 0.029 176.302 176.300 -0.045 0.000 1.062 72 D CA -0.032 53.921 54.000 -0.079 0.000 0.832 72 D CB 1.873 42.694 40.800 0.034 0.000 1.135 72 D HN 0.371 nan 8.370 nan 0.000 0.484 73 Q N 1.688 121.427 119.800 -0.102 0.000 2.415 73 Q HA 0.173 4.512 4.340 -0.000 0.000 0.206 73 Q C 1.166 177.162 176.000 -0.008 0.000 0.946 73 Q CA 0.126 55.826 55.803 -0.171 0.000 0.951 73 Q CB 0.675 29.195 28.738 -0.363 0.000 1.026 73 Q HN 0.563 nan 8.270 nan 0.000 0.510 74 G N 0.100 108.908 108.800 0.013 0.000 3.228 74 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.245 74 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.245 74 G C 0.109 175.029 174.900 0.032 0.000 1.051 74 G CA -0.246 44.875 45.100 0.036 0.000 0.809 74 G HN 0.254 nan 8.290 nan 0.000 0.531 75 S N 1.315 117.034 115.700 0.032 0.000 2.737 75 S HA 0.057 4.527 4.470 -0.000 0.000 0.315 75 S C 1.789 176.406 174.600 0.029 0.000 1.236 75 S CA 0.525 58.750 58.200 0.042 0.000 1.093 75 S CB 0.991 64.215 63.200 0.040 0.000 0.832 75 S HN 0.646 nan 8.310 nan 0.000 0.507 76 S N 2.190 117.907 115.700 0.029 0.000 2.420 76 S HA 0.008 4.478 4.470 -0.000 0.000 0.237 76 S C 0.728 175.338 174.600 0.017 0.000 1.023 76 S CA 0.593 58.806 58.200 0.021 0.000 0.991 76 S CB -0.542 62.670 63.200 0.019 0.000 0.792 76 S HN 1.394 nan 8.310 nan 0.000 0.488 77 S N -0.981 114.731 115.700 0.020 0.000 2.715 77 S HA 0.428 4.897 4.470 -0.000 0.000 0.290 77 S C -1.941 172.672 174.600 0.022 0.000 1.008 77 S CA -0.825 57.385 58.200 0.016 0.000 0.850 77 S CB 0.906 64.114 63.200 0.013 0.000 1.059 77 S HN 0.539 nan 8.310 nan 0.000 0.455 78 E N 0.664 120.876 120.200 0.020 0.000 2.435 78 E HA 0.364 4.714 4.350 -0.000 0.000 0.272 78 E C -1.422 175.188 176.600 0.018 0.000 1.031 78 E CA -0.928 55.487 56.400 0.025 0.000 0.872 78 E CB 1.023 30.748 29.700 0.042 0.000 1.588 78 E HN 0.294 nan 8.360 nan 0.000 0.460 79 K N 1.707 122.119 120.400 0.020 0.000 3.006 79 K HA 0.215 4.535 4.320 -0.000 0.000 0.262 79 K C -0.309 176.302 176.600 0.019 0.000 1.289 79 K CA -0.042 56.255 56.287 0.017 0.000 1.245 79 K CB -1.140 31.369 32.500 0.015 0.000 1.614 79 K HN 0.277 nan 8.250 nan 0.000 0.322 80 I N -2.603 117.975 120.570 0.013 0.000 2.834 80 I HA 0.291 4.460 4.170 -0.000 0.000 0.305 80 I C -0.350 175.772 176.117 0.008 0.000 1.008 80 I CA -0.559 60.745 61.300 0.007 0.000 1.273 80 I CB 1.058 39.050 38.000 -0.014 0.000 1.432 80 I HN 0.044 nan 8.210 nan 0.000 0.557 81 Q N 2.521 122.328 119.800 0.010 0.000 2.333 81 Q HA 0.464 4.804 4.340 -0.000 0.000 0.268 81 Q C -1.399 174.602 176.000 0.003 0.000 1.007 81 Q CA -0.924 54.889 55.803 0.016 0.000 0.810 81 Q CB 2.046 30.807 28.738 0.038 0.000 1.264 81 Q HN 0.475 nan 8.270 nan 0.000 0.452 82 K N 2.902 123.301 120.400 -0.001 0.000 2.281 82 K HA 0.444 4.764 4.320 -0.000 0.000 0.272 82 K C -1.020 175.580 176.600 -0.000 0.000 1.048 82 K CA -0.065 56.217 56.287 -0.009 0.000 0.898 82 K CB 0.772 33.266 32.500 -0.011 0.000 1.128 82 K HN 0.368 nan 8.250 nan 0.000 0.460 83 L N 2.547 123.770 121.223 0.001 0.000 2.329 83 L HA 0.497 4.836 4.340 -0.000 0.000 0.279 83 L C -0.133 176.736 176.870 -0.003 0.000 1.014 83 L CA -1.279 53.562 54.840 0.002 0.000 0.814 83 L CB 1.246 43.312 42.059 0.011 0.000 1.257 83 L HN 0.264 nan 8.230 nan 0.000 0.424 84 K N 2.568 122.963 120.400 -0.008 0.000 2.202 84 K HA 0.536 4.855 4.320 -0.000 0.000 0.264 84 K C -0.574 176.012 176.600 -0.024 0.000 1.010 84 K CA 0.005 56.285 56.287 -0.011 0.000 0.940 84 K CB 0.793 33.285 32.500 -0.013 0.000 0.983 84 K HN 0.412 nan 8.250 nan 0.000 0.475 85 I N 2.407 122.964 120.570 -0.022 0.000 2.330 85 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 85 I C 0.782 176.870 176.117 -0.049 0.000 1.001 85 I CA -0.486 60.793 61.300 -0.036 0.000 1.193 85 I CB 1.791 39.785 38.000 -0.011 0.000 1.345 85 I HN 0.727 nan 8.210 nan 0.000 0.461 86 A N 6.035 128.810 122.820 -0.075 0.000 1.874 86 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 86 A C 0.951 178.486 177.584 -0.081 0.000 1.189 86 A CA 1.248 53.240 52.037 -0.074 0.000 0.615 86 A CB 0.166 19.108 19.000 -0.096 0.000 0.830 86 A HN 0.689 nan 8.150 nan 0.000 0.443 87 K N -1.496 118.847 120.400 -0.096 0.000 2.546 87 K HA 0.545 4.865 4.320 -0.000 0.000 0.264 87 K C -1.950 174.570 176.600 -0.132 0.000 0.937 87 K CA -0.533 55.663 56.287 -0.151 0.000 0.833 87 K CB 2.370 34.759 32.500 -0.184 0.000 1.378 87 K HN -0.017 nan 8.250 nan 0.000 0.432 88 V N 3.831 123.620 119.914 -0.208 0.000 2.435 88 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 88 V C -1.012 174.956 176.094 -0.210 0.000 1.030 88 V CA -0.535 61.714 62.300 -0.086 0.000 0.881 88 V CB 1.048 32.839 31.823 -0.053 0.000 0.983 88 V HN 0.574 nan 8.190 nan 0.000 0.445 89 F N 4.130 124.136 119.950 0.094 0.000 2.359 89 F HA 0.422 4.948 4.527 -0.001 0.000 0.370 89 F C 0.604 176.449 175.800 0.076 0.000 1.077 89 F CA -0.924 57.144 58.000 0.114 0.000 1.136 89 F CB 1.145 40.265 39.000 0.201 0.000 1.387 89 F HN 0.416 nan 8.300 nan 0.000 0.468 90 K N 1.251 121.750 120.400 0.165 0.000 2.285 90 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 90 K C -0.239 176.435 176.600 0.123 0.000 1.072 90 K CA -0.515 55.828 56.287 0.094 0.000 0.913 90 K CB 0.918 33.447 32.500 0.048 0.000 1.067 90 K HN 0.592 nan 8.250 nan 0.000 0.479 91 N N 2.465 121.230 118.700 0.110 0.000 2.452 91 N HA -0.089 4.650 4.740 -0.000 0.000 0.266 91 N C 0.317 175.910 175.510 0.140 0.000 1.209 91 N CA -0.380 52.743 53.050 0.122 0.000 0.929 91 N CB 0.650 39.201 38.487 0.106 0.000 1.063 91 N HN 0.703 nan 8.380 nan 0.000 0.472 92 S N 3.391 119.163 115.700 0.119 0.000 2.528 92 S HA -0.126 4.343 4.470 -0.000 0.000 0.244 92 S C 1.042 175.705 174.600 0.105 0.000 0.982 92 S CA 0.796 59.060 58.200 0.107 0.000 0.953 92 S CB -0.032 63.216 63.200 0.080 0.000 0.754 92 S HN 0.685 nan 8.310 nan 0.000 0.529 93 K N 0.121 120.591 120.400 0.115 0.000 2.374 93 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 93 K C -0.089 176.585 176.600 0.124 0.000 1.023 93 K CA -0.355 55.988 56.287 0.094 0.000 1.103 93 K CB 0.077 32.622 32.500 0.075 0.000 0.848 93 K HN 0.470 nan 8.250 nan 0.000 0.528 94 Y N 2.934 123.259 120.300 0.042 0.000 2.721 94 Y HA -0.072 4.478 4.550 -0.000 0.000 0.329 94 Y C -0.005 175.918 175.900 0.039 0.000 1.211 94 Y CA -0.262 57.865 58.100 0.046 0.000 1.512 94 Y CB 0.110 38.603 38.460 0.056 0.000 1.249 94 Y HN -0.058 nan 8.280 nan 0.000 0.549 95 N N 4.137 122.498 118.700 -0.566 0.000 2.501 95 N HA 0.023 4.763 4.740 -0.000 0.000 0.245 95 N C 0.431 175.467 175.510 -0.790 0.000 0.974 95 N CA 0.405 53.166 53.050 -0.481 0.000 0.941 95 N CB 1.082 39.435 38.487 -0.224 0.000 1.122 95 N HN 0.806 nan 8.380 nan 0.000 0.507 96 S N 3.230 118.514 115.700 -0.694 0.000 2.595 96 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 96 S C 1.594 176.066 174.600 -0.214 0.000 0.974 96 S CA 0.362 58.280 58.200 -0.470 0.000 0.942 96 S CB -0.049 63.067 63.200 -0.141 0.000 0.766 96 S HN 0.588 nan 8.310 nan 0.000 0.536 97 L N 0.277 121.386 121.223 -0.190 0.000 2.189 97 L HA 0.084 4.424 4.340 -0.000 0.000 0.199 97 L C 2.737 179.551 176.870 -0.094 0.000 1.074 97 L CA 1.175 55.952 54.840 -0.105 0.000 0.783 97 L CB -0.829 41.181 42.059 -0.081 0.000 0.955 97 L HN 0.283 nan 8.230 nan 0.000 0.460 98 T N 0.004 114.491 114.554 -0.112 0.000 2.985 98 T HA 0.047 4.396 4.350 -0.000 0.000 0.266 98 T C 0.946 175.613 174.700 -0.054 0.000 1.076 98 T CA 0.468 62.525 62.100 -0.072 0.000 1.135 98 T CB 0.250 69.081 68.868 -0.061 0.000 0.890 98 T HN 0.187 nan 8.240 nan 0.000 0.480 99 I N 0.396 120.908 120.570 -0.097 0.000 5.620 99 I HA -0.153 4.017 4.170 -0.000 0.000 0.127 99 I C 0.163 176.346 176.117 0.110 0.000 1.815 99 I CA -0.263 61.060 61.300 0.039 0.000 2.038 99 I CB -2.973 35.076 38.000 0.083 0.000 3.367 99 I HN 0.289 nan 8.210 nan 0.000 0.169 100 N N 3.029 121.743 118.700 0.022 0.000 2.513 100 N HA 0.282 5.022 4.740 -0.000 0.000 0.274 100 N C 0.640 176.249 175.510 0.166 0.000 1.189 100 N CA 0.440 53.535 53.050 0.076 0.000 0.975 100 N CB 0.428 38.928 38.487 0.022 0.000 1.157 100 N HN 0.229 nan 8.380 nan 0.000 0.465 101 N N 0.810 119.604 118.700 0.157 0.000 2.746 101 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 101 N C -1.401 174.260 175.510 0.252 0.000 1.055 101 N CA 0.425 53.576 53.050 0.168 0.000 0.699 101 N CB -1.217 37.367 38.487 0.162 0.000 0.919 101 N HN 0.626 nan 8.380 nan 0.000 0.548 102 D N 1.256 121.787 120.400 0.218 0.000 2.551 102 D HA 0.443 5.082 4.640 -0.000 0.000 0.223 102 D C 0.040 176.358 176.300 0.029 0.000 1.144 102 D CA 0.045 54.152 54.000 0.177 0.000 1.025 102 D CB -0.183 40.774 40.800 0.261 0.000 1.085 102 D HN 0.523 nan 8.370 nan 0.000 0.506 103 I N 0.839 121.397 120.570 -0.019 0.000 2.752 103 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 103 I C -1.284 174.816 176.117 -0.028 0.000 1.219 103 I CA -0.263 61.023 61.300 -0.023 0.000 1.030 103 I CB 2.244 40.255 38.000 0.018 0.000 1.259 103 I HN -0.041 nan 8.210 nan 0.000 0.423 104 T N 6.743 121.292 114.554 -0.008 0.000 2.909 104 T HA 0.600 4.949 4.350 -0.000 0.000 0.299 104 T C -1.119 173.653 174.700 0.120 0.000 1.073 104 T CA -0.475 61.654 62.100 0.049 0.000 0.999 104 T CB 1.806 70.673 68.868 -0.002 0.000 1.098 104 T HN 0.354 nan 8.240 nan 0.000 0.477 105 L N 2.815 124.177 121.223 0.232 0.000 2.329 105 L HA 0.635 4.974 4.340 -0.000 0.000 0.279 105 L C -0.816 176.299 176.870 0.408 0.000 1.014 105 L CA -0.959 54.084 54.840 0.338 0.000 0.814 105 L CB 1.460 43.732 42.059 0.356 0.000 1.257 105 L HN 0.356 nan 8.230 nan 0.000 0.424 106 L N 3.521 124.934 121.223 0.316 0.000 2.280 106 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 106 L C -0.142 176.706 176.870 -0.037 0.000 1.023 106 L CA -0.558 54.377 54.840 0.157 0.000 0.819 106 L CB 1.421 43.535 42.059 0.092 0.000 1.212 106 L HN 0.552 nan 8.230 nan 0.000 0.420 107 K N 5.346 125.600 120.400 -0.243 0.000 2.262 107 K HA 0.446 4.766 4.320 -0.000 0.000 0.282 107 K C -0.669 175.687 176.600 -0.407 0.000 1.066 107 K CA -0.590 55.212 56.287 -0.808 0.000 0.901 107 K CB 0.787 32.705 32.500 -0.971 0.000 1.089 107 K HN 0.588 nan 8.250 nan 0.000 0.476 108 L N 4.100 125.107 121.223 -0.359 0.000 2.418 108 L HA 0.010 4.349 4.340 -0.000 0.000 0.274 108 L C 1.678 178.457 176.870 -0.151 0.000 1.135 108 L CA -0.327 54.405 54.840 -0.179 0.000 0.870 108 L CB 1.095 43.088 42.059 -0.111 0.000 1.154 108 L HN 0.859 nan 8.230 nan 0.000 0.462 109 S N 1.757 117.398 115.700 -0.098 0.000 2.372 109 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 109 S C 0.827 175.392 174.600 -0.059 0.000 1.044 109 S CA 1.953 60.110 58.200 -0.071 0.000 1.050 109 S CB -0.047 63.126 63.200 -0.046 0.000 0.901 109 S HN 0.867 nan 8.310 nan 0.000 0.447 110 T N 0.021 114.546 114.554 -0.049 0.000 2.840 110 T HA 0.799 5.148 4.350 -0.000 0.000 0.287 110 T C -0.438 174.244 174.700 -0.031 0.000 0.991 110 T CA -0.508 61.571 62.100 -0.034 0.000 0.964 110 T CB 1.705 70.561 68.868 -0.019 0.000 0.954 110 T HN 0.315 nan 8.240 nan 0.000 0.438 111 A N 2.661 125.460 122.820 -0.036 0.000 2.492 111 A HA 0.650 4.970 4.320 -0.000 0.000 0.236 111 A C 0.911 178.497 177.584 0.003 0.000 1.078 111 A CA -0.233 51.786 52.037 -0.030 0.000 0.773 111 A CB -0.470 18.497 19.000 -0.055 0.000 1.023 111 A HN 1.457 nan 8.150 nan 0.000 0.504 112 A N 1.092 123.939 122.820 0.045 0.000 2.322 112 A HA 0.555 4.874 4.320 -0.000 0.000 0.269 112 A C 0.436 178.081 177.584 0.101 0.000 1.094 112 A CA -0.126 51.988 52.037 0.128 0.000 0.807 112 A CB 0.082 19.260 19.000 0.297 0.000 1.047 112 A HN 1.040 nan 8.150 nan 0.000 0.487 113 S N 1.956 117.745 115.700 0.148 0.000 2.461 113 S HA 0.495 4.965 4.470 -0.000 0.000 0.322 113 S C -0.545 174.241 174.600 0.310 0.000 1.063 113 S CA -0.441 57.837 58.200 0.130 0.000 1.120 113 S CB -0.026 63.220 63.200 0.078 0.000 0.968 113 S HN 0.410 nan 8.310 nan 0.000 0.467 114 F N 2.910 122.883 119.950 0.038 0.000 2.553 114 F HA 0.474 5.001 4.527 -0.001 0.000 0.356 114 F C 1.315 177.133 175.800 0.029 0.000 1.142 114 F CA -0.460 57.566 58.000 0.043 0.000 1.322 114 F CB 0.505 39.537 39.000 0.053 0.000 1.126 114 F HN 0.659 nan 8.300 nan 0.000 0.599 115 S N 1.601 117.403 115.700 0.169 0.000 2.724 115 S HA 0.304 4.773 4.470 -0.000 0.000 0.278 115 S C 0.273 174.882 174.600 0.014 0.000 1.190 115 S CA -0.563 57.685 58.200 0.080 0.000 0.860 115 S CB 0.923 64.162 63.200 0.065 0.000 1.206 115 S HN 0.334 nan 8.310 nan 0.000 0.507 116 Q N 0.743 120.539 119.800 -0.006 0.000 2.181 116 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 116 Q C 1.996 177.949 176.000 -0.078 0.000 0.980 116 Q CA 2.518 58.297 55.803 -0.040 0.000 0.862 116 Q CB -0.514 28.197 28.738 -0.045 0.000 0.905 116 Q HN 0.893 nan 8.270 nan 0.000 0.429 117 T N -4.335 110.180 114.554 -0.066 0.000 3.022 117 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 117 T C 0.291 174.931 174.700 -0.100 0.000 1.060 117 T CA -0.266 61.782 62.100 -0.087 0.000 1.013 117 T CB 0.377 69.211 68.868 -0.057 0.000 0.982 117 T HN -0.075 nan 8.240 nan 0.000 0.508 118 V N 1.299 121.151 119.914 -0.102 0.000 2.531 118 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 118 V C -0.577 175.209 176.094 -0.513 0.000 1.034 118 V CA -0.540 61.658 62.300 -0.170 0.000 0.865 118 V CB 1.662 33.483 31.823 -0.005 0.000 0.995 118 V HN 0.470 nan 8.190 nan 0.000 0.424 119 S N 1.509 116.745 115.700 -0.773 0.000 2.643 119 S HA 0.777 5.247 4.470 -0.000 0.000 0.266 119 S C -0.588 173.731 174.600 -0.469 0.000 1.130 119 S CA -0.165 57.295 58.200 -1.233 0.000 0.817 119 S CB 1.603 64.579 63.200 -0.374 0.000 1.107 119 S HN 1.181 nan 8.310 nan 0.000 0.471 120 A N 0.714 123.392 122.820 -0.236 0.000 2.295 120 A HA 0.833 5.153 4.320 -0.000 0.000 0.318 120 A C -0.096 177.541 177.584 0.087 0.000 1.134 120 A CA -0.559 51.552 52.037 0.123 0.000 0.827 120 A CB 0.856 20.015 19.000 0.264 0.000 1.136 120 A HN 0.805 nan 8.150 nan 0.000 0.493 121 V N 0.903 120.721 119.914 -0.160 0.000 2.863 121 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 121 V C 0.162 176.057 176.094 -0.332 0.000 1.061 121 V CA -0.612 61.277 62.300 -0.685 0.000 1.024 121 V CB 1.076 32.181 31.823 -1.197 0.000 1.049 121 V HN 1.032 nan 8.190 nan 0.000 0.471 122 C N 5.260 124.368 119.300 -0.320 0.000 2.459 122 C HA 0.525 4.985 4.460 -0.000 0.000 0.374 122 C C 0.116 175.014 174.990 -0.153 0.000 1.241 122 C CA -0.889 58.035 59.018 -0.158 0.000 2.352 122 C CB 0.186 27.868 27.740 -0.097 0.000 2.490 122 C HN 0.736 nan 8.230 nan 0.000 0.583 123 L N 3.775 124.945 121.223 -0.089 0.000 2.295 123 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 123 L C -1.464 175.396 176.870 -0.016 0.000 1.035 123 L CA -1.009 53.791 54.840 -0.068 0.000 0.806 123 L CB 1.263 43.284 42.059 -0.064 0.000 1.214 123 L HN 0.621 nan 8.230 nan 0.000 0.426 124 P HA 0.203 nan 4.420 nan 0.000 0.279 124 P C -0.777 176.557 177.300 0.057 0.000 1.282 124 P CA -0.444 62.724 63.100 0.113 0.000 0.788 124 P CB 1.218 33.074 31.700 0.259 0.000 1.139 125 S N -1.849 113.887 115.700 0.059 0.000 2.638 125 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 125 S C 1.252 175.872 174.600 0.032 0.000 1.111 125 S CA -0.106 58.107 58.200 0.022 0.000 1.027 125 S CB 0.963 64.164 63.200 0.002 0.000 1.064 125 S HN 0.533 nan 8.310 nan 0.000 0.525 126 A N 2.430 125.259 122.820 0.015 0.000 1.978 126 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 126 A C 2.166 179.758 177.584 0.013 0.000 1.170 126 A CA 2.187 54.233 52.037 0.016 0.000 0.636 126 A CB -1.167 17.835 19.000 0.004 0.000 0.810 126 A HN 1.406 nan 8.150 nan 0.000 0.448 127 S N 0.334 116.032 115.700 -0.003 0.000 2.605 127 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 127 S C -0.158 174.418 174.600 -0.040 0.000 0.958 127 S CA -0.059 58.131 58.200 -0.017 0.000 0.919 127 S CB -0.505 62.682 63.200 -0.022 0.000 0.780 127 S HN 0.523 nan 8.310 nan 0.000 0.507 128 D N 1.594 121.970 120.400 -0.039 0.000 2.362 128 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 128 D C -0.635 175.556 176.300 -0.181 0.000 1.132 128 D CA -0.135 53.780 54.000 -0.141 0.000 0.907 128 D CB 0.391 41.069 40.800 -0.203 0.000 1.195 128 D HN 0.246 nan 8.370 nan 0.000 0.429 129 D N 0.606 120.779 120.400 -0.377 0.000 2.469 129 D HA 0.205 4.845 4.640 -0.000 0.000 0.251 129 D C -1.323 174.702 176.300 -0.459 0.000 1.173 129 D CA -0.553 53.273 54.000 -0.291 0.000 0.882 129 D CB 0.416 41.122 40.800 -0.158 0.000 1.129 129 D HN 0.130 nan 8.370 nan 0.000 0.549 130 F N 1.985 121.930 119.950 -0.009 0.000 2.385 130 F HA 0.482 5.008 4.527 -0.001 0.000 0.360 130 F C 1.005 176.802 175.800 -0.005 0.000 1.122 130 F CA -0.714 57.281 58.000 -0.007 0.000 1.090 130 F CB 1.595 40.589 39.000 -0.010 0.000 1.150 130 F HN 0.258 nan 8.300 nan 0.000 0.472 131 A N 2.384 125.266 122.820 0.102 0.000 2.322 131 A HA 0.715 5.035 4.320 -0.000 0.000 0.269 131 A C 0.173 177.800 177.584 0.071 0.000 1.094 131 A CA -0.476 51.598 52.037 0.061 0.000 0.807 131 A CB 0.197 19.215 19.000 0.029 0.000 1.047 131 A HN 0.913 nan 8.150 nan 0.000 0.487 132 A N 0.415 123.264 122.820 0.048 0.000 2.546 132 A HA 0.478 4.797 4.320 -0.000 0.000 0.243 132 A C 1.523 179.128 177.584 0.035 0.000 1.063 132 A CA 0.912 52.972 52.037 0.038 0.000 0.757 132 A CB -0.735 18.282 19.000 0.027 0.000 0.991 132 A HN 2.704 nan 8.150 nan 0.000 0.503 133 G N 1.762 110.582 108.800 0.034 0.000 2.259 133 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 133 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 133 G C 0.554 175.477 174.900 0.038 0.000 1.001 133 G CA 0.192 45.310 45.100 0.030 0.000 0.627 133 G HN 1.225 nan 8.290 nan 0.000 0.501 134 T N 2.768 117.355 114.554 0.055 0.000 2.891 134 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 134 T C 0.613 175.345 174.700 0.054 0.000 1.025 134 T CA 1.281 63.425 62.100 0.072 0.000 1.149 134 T CB 0.768 69.712 68.868 0.126 0.000 1.007 134 T HN 0.283 nan 8.240 nan 0.000 0.528 135 T N 4.689 119.274 114.554 0.051 0.000 2.727 135 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 135 T C 0.408 175.129 174.700 0.036 0.000 0.915 135 T CA -0.513 61.610 62.100 0.039 0.000 1.066 135 T CB -0.332 68.561 68.868 0.041 0.000 0.891 135 T HN 0.684 nan 8.240 nan 0.000 0.516 136 C N 3.097 122.403 119.300 0.010 0.000 2.564 136 C HA 0.864 5.324 4.460 -0.000 0.000 0.381 136 C C 0.107 175.081 174.990 -0.026 0.000 1.297 136 C CA -0.750 58.260 59.018 -0.014 0.000 1.846 136 C CB 1.461 29.167 27.740 -0.057 0.000 2.198 136 C HN 0.572 nan 8.230 nan 0.000 0.507 137 V N 0.495 120.370 119.914 -0.065 0.000 2.709 137 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 137 V C -0.165 175.789 176.094 -0.234 0.000 1.062 137 V CA -0.124 62.094 62.300 -0.136 0.000 0.901 137 V CB 1.879 33.615 31.823 -0.146 0.000 1.003 137 V HN 0.986 nan 8.190 nan 0.000 0.425 138 T N 2.565 116.971 114.554 -0.246 0.000 2.908 138 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 138 T C -0.385 174.106 174.700 -0.349 0.000 1.034 138 T CA -0.009 61.942 62.100 -0.248 0.000 1.010 138 T CB 1.706 70.488 68.868 -0.143 0.000 1.068 138 T HN 1.045 nan 8.240 nan 0.000 0.481 139 T N 0.038 114.365 114.554 -0.378 0.000 2.901 139 T HA 0.937 5.287 4.350 -0.000 0.000 0.293 139 T C 0.054 174.569 174.700 -0.308 0.000 1.084 139 T CA -0.301 61.535 62.100 -0.440 0.000 1.008 139 T CB 1.603 70.054 68.868 -0.695 0.000 1.170 139 T HN 1.264 nan 8.240 nan 0.000 0.509 140 G N -0.763 107.799 108.800 -0.396 0.000 2.337 140 G HA2 0.324 4.283 3.960 -0.000 0.000 0.298 140 G HA3 0.324 4.283 3.960 -0.000 0.000 0.298 140 G C -1.441 173.216 174.900 -0.405 0.000 1.335 140 G CA -0.814 44.102 45.100 -0.307 0.000 0.875 140 G HN 0.680 nan 8.290 nan 0.000 0.579 141 W N 1.289 122.591 121.300 0.003 0.000 3.067 141 W HA 0.424 5.083 4.660 -0.001 0.000 0.417 141 W C 1.027 177.584 176.519 0.062 0.000 1.029 141 W CA -0.074 57.272 57.345 0.001 0.000 1.992 141 W CB 0.905 30.352 29.460 -0.022 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 0.698 109.625 108.800 0.212 0.000 2.599 142 G HA2 0.374 4.333 3.960 -0.000 0.000 0.264 142 G HA3 0.374 4.333 3.960 -0.000 0.000 0.264 142 G C 0.113 175.089 174.900 0.127 0.000 1.200 142 G CA -0.741 44.457 45.100 0.163 0.000 0.896 142 G HN -0.048 nan 8.290 nan 0.000 0.536 143 L N -0.046 121.249 121.223 0.120 0.000 2.573 143 L HA -0.023 4.317 4.340 -0.000 0.000 0.290 143 L C 2.034 178.950 176.870 0.077 0.000 1.247 143 L CA 0.661 55.559 54.840 0.097 0.000 0.876 143 L CB 0.324 42.441 42.059 0.097 0.000 1.123 143 L HN 0.807 nan 8.230 nan 0.000 0.505 144 T N -0.552 114.039 114.554 0.062 0.000 3.060 144 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 144 T C 0.639 175.370 174.700 0.052 0.000 1.079 144 T CA -0.120 62.008 62.100 0.046 0.000 1.013 144 T CB 0.231 69.119 68.868 0.034 0.000 0.975 144 T HN 0.597 nan 8.240 nan 0.000 0.518 145 R N -0.184 120.353 120.500 0.063 0.000 2.566 145 R HA 0.445 4.785 4.340 -0.000 0.000 0.271 145 R C -1.340 175.017 176.300 0.095 0.000 1.071 145 R CA -0.904 55.240 56.100 0.074 0.000 0.915 145 R CB 1.181 31.507 30.300 0.043 0.000 1.228 145 R HN 0.204 nan 8.270 nan 0.000 0.449 146 Y N 0.000 120.312 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 146 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 146 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758