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 2c1s_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKcELQGLWR NELGSNMTIS ALDVAGTFSG SYQTAVTATN KQILVSPLKG DATA SEQUENCE AQQPPGTKGQ QPTFGFTVQW QFADSTTVFV GQcFVDRRGK EMLEMAWLLR DATA SEQUENCE EEVPSRKDTW KATRVGTNVF TRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 K N 1.090 121.496 120.400 0.009 0.000 2.472 3 K HA 0.010 4.332 4.320 0.004 0.000 0.280 3 K C 0.772 177.398 176.600 0.043 0.000 1.028 3 K CA 0.557 56.862 56.287 0.030 0.000 1.045 3 K CB 0.447 32.968 32.500 0.034 0.000 0.902 3 K HN 0.401 nan 8.250 nan 0.000 0.478 4 c N 1.038 119.693 118.600 0.091 0.000 4.593 4 c HA -0.170 4.402 4.570 0.004 0.000 0.263 4 c C 0.818 174.934 174.090 0.044 0.000 1.378 4 c CA 0.855 57.249 56.329 0.108 0.000 1.666 4 c CB -2.126 40.408 42.510 0.040 0.000 1.603 4 c HN 0.936 nan 8.230 nan 0.000 0.704 5 E N 0.645 120.867 120.200 0.036 0.000 2.585 5 E HA 0.147 4.499 4.350 0.004 0.000 0.252 5 E C 1.012 177.636 176.600 0.039 0.000 0.981 5 E CA -0.074 56.320 56.400 -0.010 0.000 0.943 5 E CB 0.312 30.001 29.700 -0.018 0.000 0.923 5 E HN 0.671 nan 8.360 nan 0.000 0.486 6 L N 3.352 124.483 121.223 -0.155 0.000 2.131 6 L HA -0.149 4.194 4.340 0.004 0.000 0.210 6 L C 1.712 178.558 176.870 -0.039 0.000 1.092 6 L CA 0.789 55.468 54.840 -0.269 0.000 0.759 6 L CB -0.575 40.992 42.059 -0.818 0.000 0.903 6 L HN 0.713 nan 8.230 nan 0.000 0.435 7 Q N 0.636 120.368 119.800 -0.113 0.000 2.283 7 Q HA 0.324 4.666 4.340 0.004 0.000 0.301 7 Q C 0.195 176.173 176.000 -0.037 0.000 1.063 7 Q CA 0.841 56.590 55.803 -0.091 0.000 0.952 7 Q CB 0.469 29.154 28.738 -0.089 0.000 1.166 7 Q HN 0.317 nan 8.270 nan 0.000 0.381 8 G N 2.001 110.765 108.800 -0.060 0.000 2.293 8 G HA2 0.029 3.991 3.960 0.004 0.000 0.282 8 G HA3 0.029 3.991 3.960 0.004 0.000 0.282 8 G C -2.206 172.565 174.900 -0.216 0.000 1.299 8 G CA -0.488 44.508 45.100 -0.174 0.000 1.018 8 G HN 0.697 nan 8.290 nan 0.000 0.478 9 L N -0.336 120.631 121.223 -0.428 0.000 2.329 9 L HA 0.948 5.290 4.340 0.004 0.000 0.279 9 L C -1.289 175.244 176.870 -0.562 0.000 1.014 9 L CA -1.061 53.587 54.840 -0.321 0.000 0.814 9 L CB 1.240 43.179 42.059 -0.201 0.000 1.257 9 L HN 0.655 nan 8.230 nan 0.000 0.424 10 W N 4.693 125.958 121.300 -0.058 0.000 3.033 10 W HA 0.729 5.391 4.660 0.004 0.000 0.336 10 W C -0.517 176.085 176.519 0.138 0.000 1.173 10 W CA -0.674 56.699 57.345 0.048 0.000 1.185 10 W CB 1.575 31.043 29.460 0.013 0.000 1.425 10 W HN 0.385 nan 8.180 nan 0.000 0.536 11 R N 2.280 123.046 120.500 0.444 0.000 2.673 11 R HA 0.402 4.744 4.340 0.004 0.000 0.281 11 R C -0.575 175.824 176.300 0.164 0.000 0.991 11 R CA -0.590 55.664 56.100 0.257 0.000 0.896 11 R CB 1.314 31.679 30.300 0.109 0.000 1.201 11 R HN 0.693 nan 8.270 nan 0.000 0.457 12 N N 1.106 119.724 118.700 -0.138 0.000 2.671 12 N HA 0.029 4.771 4.740 0.004 0.000 0.303 12 N C 0.419 175.840 175.510 -0.148 0.000 1.277 12 N CA -0.586 52.218 53.050 -0.409 0.000 0.933 12 N CB 0.429 38.253 38.487 -1.106 0.000 1.190 12 N HN 0.635 nan 8.380 nan 0.000 0.600 13 E N -0.135 119.996 120.200 -0.114 0.000 2.418 13 E HA -0.071 4.281 4.350 0.004 0.000 0.197 13 E C 0.869 177.465 176.600 -0.006 0.000 1.026 13 E CA 0.770 57.154 56.400 -0.027 0.000 0.862 13 E CB -0.425 29.277 29.700 0.002 0.000 0.799 13 E HN 0.681 nan 8.360 nan 0.000 0.518 14 L N -0.169 121.048 121.223 -0.010 0.000 2.558 14 L HA 0.242 4.584 4.340 0.004 0.000 0.225 14 L C 1.482 178.360 176.870 0.013 0.000 1.128 14 L CA 0.476 55.327 54.840 0.019 0.000 0.868 14 L CB -0.081 42.005 42.059 0.045 0.000 1.006 14 L HN 0.385 nan 8.230 nan 0.000 0.454 15 G N -0.481 108.318 108.800 -0.001 0.000 2.175 15 G HA2 -0.251 3.712 3.960 0.004 0.000 0.244 15 G HA3 -0.251 3.712 3.960 0.004 0.000 0.244 15 G C 0.297 175.202 174.900 0.009 0.000 0.982 15 G CA 0.175 45.277 45.100 0.004 0.000 0.641 15 G HN 0.292 nan 8.290 nan 0.000 0.527 16 S N 1.123 116.832 115.700 0.016 0.000 2.562 16 S HA 0.456 4.928 4.470 0.004 0.000 0.281 16 S C 0.340 174.922 174.600 -0.030 0.000 1.333 16 S CA -0.247 57.963 58.200 0.017 0.000 1.052 16 S CB 0.815 64.090 63.200 0.125 0.000 0.884 16 S HN 0.461 nan 8.310 nan 0.000 0.506 17 N N 2.128 120.769 118.700 -0.097 0.000 2.370 17 N HA 0.627 5.369 4.740 0.004 0.000 0.303 17 N C -0.668 174.684 175.510 -0.263 0.000 1.103 17 N CA -0.457 52.544 53.050 -0.083 0.000 0.848 17 N CB 1.810 40.272 38.487 -0.041 0.000 1.235 17 N HN 0.662 nan 8.380 nan 0.000 0.496 18 M N -1.162 118.347 119.600 -0.152 0.000 2.421 18 M HA 0.496 4.978 4.480 0.004 0.000 0.287 18 M C -1.438 174.825 176.300 -0.062 0.000 1.183 18 M CA -0.576 54.592 55.300 -0.220 0.000 0.916 18 M CB 2.117 34.473 32.600 -0.405 0.000 1.701 18 M HN 0.063 nan 8.290 nan 0.000 0.470 19 T N 3.954 118.462 114.554 -0.078 0.000 2.797 19 T HA 0.677 5.029 4.350 0.004 0.000 0.279 19 T C -0.442 174.204 174.700 -0.090 0.000 0.991 19 T CA -0.455 61.613 62.100 -0.053 0.000 0.979 19 T CB 1.026 69.862 68.868 -0.052 0.000 0.943 19 T HN 0.594 nan 8.240 nan 0.000 0.444 20 I N 3.046 123.562 120.570 -0.090 0.000 2.378 20 I HA 0.319 4.491 4.170 0.004 0.000 0.291 20 I C 1.005 177.049 176.117 -0.121 0.000 0.992 20 I CA -0.746 60.444 61.300 -0.184 0.000 1.154 20 I CB 1.804 39.559 38.000 -0.407 0.000 1.315 20 I HN 0.705 nan 8.210 nan 0.000 0.448 21 S N 5.282 120.945 115.700 -0.063 0.000 2.617 21 S HA 0.566 5.039 4.470 0.004 0.000 0.259 21 S C 0.364 174.941 174.600 -0.037 0.000 1.301 21 S CA -0.779 57.404 58.200 -0.028 0.000 0.984 21 S CB 1.132 64.342 63.200 0.017 0.000 0.954 21 S HN 0.700 nan 8.310 nan 0.000 0.572 22 A N 0.518 123.326 122.820 -0.020 0.000 2.483 22 A HA 0.445 4.767 4.320 0.004 0.000 0.238 22 A C -0.032 177.568 177.584 0.026 0.000 1.070 22 A CA -0.446 51.581 52.037 -0.017 0.000 0.770 22 A CB -0.577 18.416 19.000 -0.012 0.000 1.008 22 A HN 0.699 nan 8.150 nan 0.000 0.497 23 L N 2.523 123.760 121.223 0.024 0.000 2.380 23 L HA 0.241 4.583 4.340 0.004 0.000 0.273 23 L C 0.692 177.597 176.870 0.058 0.000 1.138 23 L CA 0.221 55.113 54.840 0.087 0.000 0.832 23 L CB 0.632 42.734 42.059 0.072 0.000 1.124 23 L HN 0.870 nan 8.230 nan 0.000 0.454 24 D N 1.726 122.165 120.400 0.065 0.000 2.447 24 D HA 0.111 4.753 4.640 0.004 0.000 0.265 24 D C 1.058 177.377 176.300 0.031 0.000 1.250 24 D CA -0.517 53.504 54.000 0.036 0.000 1.046 24 D CB 0.314 41.129 40.800 0.025 0.000 1.095 24 D HN 0.147 nan 8.370 nan 0.000 0.555 25 V N -0.335 119.590 119.914 0.020 0.000 2.490 25 V HA -0.132 3.990 4.120 0.004 0.000 0.250 25 V C 2.282 178.388 176.094 0.020 0.000 1.061 25 V CA 2.151 64.461 62.300 0.017 0.000 1.064 25 V CB -1.152 30.677 31.823 0.010 0.000 0.670 25 V HN 0.747 nan 8.190 nan 0.000 0.461 26 A N -0.472 122.359 122.820 0.019 0.000 2.235 26 A HA 0.372 4.694 4.320 0.004 0.000 0.208 26 A C 2.017 179.620 177.584 0.032 0.000 1.172 26 A CA 1.006 53.054 52.037 0.019 0.000 0.786 26 A CB -0.663 18.342 19.000 0.008 0.000 0.804 26 A HN 1.165 nan 8.150 nan 0.000 0.479 27 G N -0.640 108.191 108.800 0.051 0.000 2.159 27 G HA2 -0.260 3.702 3.960 0.004 0.000 0.256 27 G HA3 -0.260 3.702 3.960 0.004 0.000 0.256 27 G C 0.535 175.507 174.900 0.119 0.000 0.977 27 G CA 0.933 46.087 45.100 0.091 0.000 0.652 27 G HN 1.505 nan 8.290 nan 0.000 0.531 28 T N -0.687 113.896 114.554 0.047 0.000 2.904 28 T HA 0.731 5.084 4.350 0.004 0.000 0.290 28 T C -0.025 174.702 174.700 0.045 0.000 1.018 28 T CA 0.179 62.251 62.100 -0.047 0.000 1.075 28 T CB 1.641 70.460 68.868 -0.082 0.000 0.986 28 T HN 1.528 nan 8.240 nan 0.000 0.523 29 F N -1.107 118.837 119.950 -0.009 0.000 2.685 29 F HA 0.854 5.383 4.527 0.004 0.000 0.315 29 F C -0.501 175.275 175.800 -0.041 0.000 1.126 29 F CA -1.360 56.618 58.000 -0.036 0.000 0.950 29 F CB 1.389 40.349 39.000 -0.067 0.000 1.360 29 F HN 0.739 nan 8.300 nan 0.000 0.469 30 S N -0.719 115.117 115.700 0.227 0.000 2.751 30 S HA 0.993 5.465 4.470 0.004 0.000 0.310 30 S C -0.480 174.199 174.600 0.132 0.000 1.128 30 S CA -0.029 58.239 58.200 0.114 0.000 0.931 30 S CB 1.579 64.802 63.200 0.040 0.000 1.177 30 S HN 1.780 nan 8.310 nan 0.000 0.530 31 G N 0.570 109.392 108.800 0.035 0.000 2.325 31 G HA2 0.483 4.445 3.960 0.004 0.000 0.295 31 G HA3 0.483 4.445 3.960 0.004 0.000 0.295 31 G C -1.393 173.494 174.900 -0.022 0.000 1.274 31 G CA 0.063 45.152 45.100 -0.017 0.000 0.857 31 G HN 1.449 nan 8.290 nan 0.000 0.499 32 S N -1.614 114.070 115.700 -0.028 0.000 2.569 32 S HA 0.790 5.263 4.470 0.004 0.000 0.280 32 S C -1.651 172.978 174.600 0.049 0.000 1.111 32 S CA -0.783 57.428 58.200 0.020 0.000 0.887 32 S CB 2.395 65.610 63.200 0.025 0.000 1.095 32 S HN 1.317 nan 8.310 nan 0.000 0.476 33 Y N 0.820 121.121 120.300 0.002 0.000 2.354 33 Y HA 0.536 5.089 4.550 0.004 0.000 0.330 33 Y C -0.809 175.218 175.900 0.212 0.000 1.011 33 Y CA -0.420 57.725 58.100 0.074 0.000 1.099 33 Y CB 2.055 40.523 38.460 0.013 0.000 1.179 33 Y HN 0.814 nan 8.280 nan 0.000 0.442 34 Q N 4.308 124.167 119.800 0.098 0.000 2.506 34 Q HA 0.254 4.596 4.340 0.004 0.000 0.242 34 Q C -0.564 175.559 176.000 0.206 0.000 1.060 34 Q CA -0.301 55.612 55.803 0.182 0.000 0.826 34 Q CB 1.021 29.790 28.738 0.051 0.000 1.169 34 Q HN 0.647 nan 8.270 nan 0.000 0.521 35 T N 1.435 116.280 114.554 0.485 0.000 2.919 35 T HA 0.435 4.788 4.350 0.004 0.000 0.302 35 T C 0.943 175.726 174.700 0.138 0.000 1.031 35 T CA 0.440 62.789 62.100 0.414 0.000 1.127 35 T CB 0.867 70.001 68.868 0.443 0.000 0.952 35 T HN 0.670 nan 8.240 nan 0.000 0.540 36 A N 4.258 127.134 122.820 0.094 0.000 2.123 36 A HA 0.373 4.695 4.320 0.004 0.000 0.214 36 A C 0.869 178.448 177.584 -0.009 0.000 1.152 36 A CA 0.933 52.984 52.037 0.024 0.000 0.728 36 A CB -0.243 18.771 19.000 0.023 0.000 0.814 36 A HN 1.037 nan 8.150 nan 0.000 0.464 37 V N -4.404 115.505 119.914 -0.008 0.000 2.962 37 V HA 0.846 4.968 4.120 0.004 0.000 0.313 37 V C -0.584 175.461 176.094 -0.082 0.000 1.099 37 V CA -0.064 62.212 62.300 -0.040 0.000 0.971 37 V CB 1.516 33.325 31.823 -0.023 0.000 1.028 37 V HN 0.179 nan 8.190 nan 0.000 0.430 38 T N 1.303 115.811 114.554 -0.077 0.000 2.923 38 T HA 0.693 5.045 4.350 0.004 0.000 0.311 38 T C 0.600 175.261 174.700 -0.065 0.000 1.183 38 T CA 0.294 62.347 62.100 -0.077 0.000 1.020 38 T CB 1.875 70.768 68.868 0.043 0.000 1.165 38 T HN 1.612 nan 8.240 nan 0.000 0.482 39 A N 2.433 125.198 122.820 -0.092 0.000 2.208 39 A HA 0.305 4.628 4.320 0.004 0.000 0.209 39 A C 1.330 178.891 177.584 -0.039 0.000 1.161 39 A CA 1.076 53.075 52.037 -0.063 0.000 0.782 39 A CB -0.779 18.175 19.000 -0.076 0.000 0.816 39 A HN 0.989 nan 8.150 nan 0.000 0.477 40 T N -1.892 112.651 114.554 -0.019 0.000 2.862 40 T HA 0.337 4.689 4.350 0.004 0.000 0.276 40 T C 0.344 175.055 174.700 0.018 0.000 0.974 40 T CA -0.089 62.017 62.100 0.011 0.000 0.966 40 T CB 0.688 69.591 68.868 0.058 0.000 1.072 40 T HN 0.308 nan 8.240 nan 0.000 0.538 41 N N -0.658 118.055 118.700 0.023 0.000 2.279 41 N HA 0.169 4.911 4.740 0.004 0.000 0.226 41 N C -0.381 175.144 175.510 0.026 0.000 1.126 41 N CA -0.576 52.483 53.050 0.015 0.000 0.846 41 N CB 0.104 38.596 38.487 0.009 0.000 1.050 41 N HN 0.310 nan 8.380 nan 0.000 0.502 42 K N 0.269 120.706 120.400 0.061 0.000 2.087 42 K HA 0.173 4.495 4.320 0.004 0.000 0.255 42 K C 0.020 176.615 176.600 -0.008 0.000 0.988 42 K CA -0.675 55.659 56.287 0.078 0.000 0.915 42 K CB 1.045 33.667 32.500 0.202 0.000 1.043 42 K HN 0.201 nan 8.250 nan 0.000 0.457 43 Q N 1.844 121.622 119.800 -0.036 0.000 2.289 43 Q HA 0.098 4.440 4.340 0.004 0.000 0.273 43 Q C -0.549 175.249 176.000 -0.337 0.000 1.029 43 Q CA 0.411 56.137 55.803 -0.128 0.000 0.896 43 Q CB -0.068 28.632 28.738 -0.063 0.000 1.182 43 Q HN 0.443 nan 8.270 nan 0.000 0.385 44 I N 4.941 125.183 120.570 -0.545 0.000 2.648 44 I HA 0.073 4.245 4.170 0.004 0.000 0.284 44 I C -0.117 175.682 176.117 -0.529 0.000 1.153 44 I CA 0.196 60.858 61.300 -1.064 0.000 1.426 44 I CB 0.238 37.812 38.000 -0.711 0.000 1.381 44 I HN 0.557 nan 8.210 nan 0.000 0.571 45 L N 6.296 127.276 121.223 -0.404 0.000 2.388 45 L HA 0.442 4.785 4.340 0.004 0.000 0.264 45 L C -0.299 176.719 176.870 0.246 0.000 0.998 45 L CA -1.052 53.822 54.840 0.056 0.000 0.817 45 L CB 1.999 44.179 42.059 0.201 0.000 1.338 45 L HN 0.264 nan 8.230 nan 0.000 0.414 46 V N 2.147 122.171 119.914 0.182 0.000 2.720 46 V HA 0.074 4.196 4.120 0.004 0.000 0.307 46 V C 0.076 176.325 176.094 0.259 0.000 1.071 46 V CA 0.699 63.126 62.300 0.212 0.000 1.199 46 V CB 1.047 32.941 31.823 0.120 0.000 0.900 46 V HN 0.838 nan 8.190 nan 0.000 0.494 47 S N 8.056 123.923 115.700 0.278 0.000 2.542 47 S HA 0.621 5.093 4.470 0.004 0.000 0.293 47 S C -2.795 171.843 174.600 0.062 0.000 1.089 47 S CA -0.958 57.352 58.200 0.182 0.000 0.961 47 S CB 2.222 65.543 63.200 0.201 0.000 1.062 47 S HN 0.802 nan 8.310 nan 0.000 0.483 48 P HA 0.436 nan 4.420 nan 0.000 0.278 48 P C -1.248 176.009 177.300 -0.071 0.000 1.238 48 P CA -0.605 62.482 63.100 -0.021 0.000 0.794 48 P CB 0.469 32.159 31.700 -0.017 0.000 0.955 49 L N 0.265 121.461 121.223 -0.046 0.000 2.333 49 L HA 0.856 5.198 4.340 0.004 0.000 0.263 49 L C -0.647 176.210 176.870 -0.021 0.000 1.014 49 L CA -0.620 54.201 54.840 -0.032 0.000 0.820 49 L CB 2.053 44.073 42.059 -0.064 0.000 1.352 49 L HN 0.064 nan 8.230 nan 0.000 0.421 50 K N 1.097 121.488 120.400 -0.015 0.000 2.513 50 K HA 0.830 5.152 4.320 0.004 0.000 0.251 50 K C -0.654 175.837 176.600 -0.180 0.000 0.939 50 K CA -0.215 56.008 56.287 -0.107 0.000 0.793 50 K CB 2.088 34.537 32.500 -0.086 0.000 1.241 50 K HN 1.106 nan 8.250 nan 0.000 0.431 51 G N 0.171 108.606 108.800 -0.610 0.000 2.782 51 G HA2 0.824 4.786 3.960 0.004 0.000 0.304 51 G HA3 0.824 4.786 3.960 0.004 0.000 0.304 51 G C -1.738 172.554 174.900 -1.014 0.000 1.315 51 G CA -0.449 44.169 45.100 -0.802 0.000 0.791 51 G HN 0.585 nan 8.290 nan 0.000 0.519 52 A N -0.819 121.650 122.820 -0.586 0.000 2.589 52 A HA 0.794 5.116 4.320 0.004 0.000 0.296 52 A C -1.096 176.631 177.584 0.238 0.000 1.062 52 A CA -0.375 51.570 52.037 -0.153 0.000 0.686 52 A CB 1.984 20.941 19.000 -0.071 0.000 1.282 52 A HN 0.786 nan 8.150 nan 0.000 0.404 53 Q N 1.159 121.140 119.800 0.303 0.000 2.375 53 Q HA 0.415 4.757 4.340 0.004 0.000 0.271 53 Q C -0.802 175.298 176.000 0.167 0.000 1.074 53 Q CA -0.783 55.206 55.803 0.310 0.000 0.808 53 Q CB 1.425 30.325 28.738 0.269 0.000 1.327 53 Q HN 0.779 nan 8.270 nan 0.000 0.441 54 Q N 3.112 122.999 119.800 0.145 0.000 2.432 54 Q HA 0.185 4.527 4.340 0.004 0.000 0.264 54 Q C -2.128 173.913 176.000 0.067 0.000 1.035 54 Q CA -1.259 54.597 55.803 0.087 0.000 0.908 54 Q CB 0.251 29.032 28.738 0.071 0.000 1.280 54 Q HN 0.507 nan 8.270 nan 0.000 0.455 55 P HA 0.062 nan 4.420 nan 0.000 0.268 55 P C -2.353 174.963 177.300 0.026 0.000 1.204 55 P CA -0.957 62.163 63.100 0.032 0.000 0.768 55 P CB -0.414 31.301 31.700 0.026 0.000 0.842 56 P HA -0.009 nan 4.420 nan 0.000 0.264 56 P C 0.760 178.068 177.300 0.014 0.000 1.183 56 P CA 0.506 63.613 63.100 0.012 0.000 0.763 56 P CB 0.355 32.058 31.700 0.005 0.000 0.807 57 G N 1.766 110.574 108.800 0.014 0.000 2.553 57 G HA2 0.330 4.292 3.960 0.004 0.000 0.278 57 G HA3 0.330 4.292 3.960 0.004 0.000 0.278 57 G C 0.760 175.668 174.900 0.013 0.000 1.349 57 G CA 0.059 45.167 45.100 0.015 0.000 1.037 57 G HN 0.540 nan 8.290 nan 0.000 0.508 58 T N -3.369 111.193 114.554 0.014 0.000 3.085 58 T HA 0.250 4.602 4.350 0.004 0.000 0.264 58 T C 1.208 175.917 174.700 0.016 0.000 1.019 58 T CA -0.069 62.039 62.100 0.014 0.000 0.910 58 T CB 0.202 69.077 68.868 0.013 0.000 1.059 58 T HN 0.385 nan 8.240 nan 0.000 0.542 59 K N 1.198 121.609 120.400 0.019 0.000 2.417 59 K HA 0.418 4.740 4.320 0.004 0.000 0.196 59 K C 1.361 177.977 176.600 0.028 0.000 1.023 59 K CA 0.213 56.514 56.287 0.023 0.000 1.122 59 K CB 0.120 32.635 32.500 0.026 0.000 0.850 59 K HN 0.438 nan 8.250 nan 0.000 0.521 60 G N 1.771 110.586 108.800 0.025 0.000 2.147 60 G HA2 -0.292 3.670 3.960 0.004 0.000 0.244 60 G HA3 -0.292 3.670 3.960 0.004 0.000 0.244 60 G C -0.403 174.517 174.900 0.034 0.000 1.005 60 G CA -0.054 45.063 45.100 0.029 0.000 0.713 60 G HN 0.376 nan 8.290 nan 0.000 0.515 61 Q N -0.040 119.774 119.800 0.024 0.000 2.333 61 Q HA 0.491 4.833 4.340 0.004 0.000 0.267 61 Q C -0.163 175.822 176.000 -0.025 0.000 1.012 61 Q CA -0.903 54.908 55.803 0.013 0.000 0.824 61 Q CB 1.502 30.259 28.738 0.031 0.000 1.290 61 Q HN 0.295 nan 8.270 nan 0.000 0.449 62 Q N 2.778 122.527 119.800 -0.085 0.000 2.352 62 Q HA 0.271 4.614 4.340 0.004 0.000 0.260 62 Q C -2.142 173.817 176.000 -0.067 0.000 0.976 62 Q CA -1.604 54.144 55.803 -0.092 0.000 0.881 62 Q CB 0.280 28.927 28.738 -0.151 0.000 1.235 62 Q HN 0.400 nan 8.270 nan 0.000 0.419 63 P HA 0.047 nan 4.420 nan 0.000 0.277 63 P C -0.297 177.075 177.300 0.120 0.000 1.240 63 P CA -0.243 62.883 63.100 0.043 0.000 0.798 63 P CB 0.508 32.240 31.700 0.054 0.000 0.979 64 T N -0.132 114.482 114.554 0.101 0.000 2.860 64 T HA 0.556 4.909 4.350 0.004 0.000 0.299 64 T C 0.034 174.887 174.700 0.256 0.000 1.045 64 T CA -0.171 61.992 62.100 0.104 0.000 1.071 64 T CB -0.137 68.738 68.868 0.011 0.000 0.985 64 T HN 0.474 nan 8.240 nan 0.000 0.537 65 F N -2.131 117.854 119.950 0.057 0.000 2.711 65 F HA 0.835 5.364 4.527 0.004 0.000 0.313 65 F C -0.426 175.460 175.800 0.144 0.000 1.141 65 F CA -1.175 56.907 58.000 0.137 0.000 0.941 65 F CB 1.220 40.348 39.000 0.213 0.000 1.349 65 F HN 0.963 nan 8.300 nan 0.000 0.464 66 G N 0.465 109.460 108.800 0.325 0.000 2.704 66 G HA2 0.717 4.679 3.960 0.004 0.000 0.293 66 G HA3 0.717 4.679 3.960 0.004 0.000 0.293 66 G C -2.225 172.872 174.900 0.329 0.000 1.421 66 G CA -0.873 44.303 45.100 0.127 0.000 0.870 66 G HN 1.236 nan 8.290 nan 0.000 0.492 67 F N -1.461 118.603 119.950 0.190 0.000 2.645 67 F HA 0.834 5.364 4.527 0.004 0.000 0.310 67 F C -0.559 175.296 175.800 0.093 0.000 1.102 67 F CA -1.257 56.806 58.000 0.106 0.000 0.952 67 F CB 1.518 40.643 39.000 0.209 0.000 1.326 67 F HN 0.437 nan 8.300 nan 0.000 0.456 68 T N 2.069 116.758 114.554 0.225 0.000 2.794 68 T HA 0.614 4.966 4.350 0.004 0.000 0.280 68 T C -0.845 173.900 174.700 0.076 0.000 0.987 68 T CA -0.620 61.534 62.100 0.089 0.000 0.993 68 T CB 1.636 70.502 68.868 -0.003 0.000 0.939 68 T HN 0.568 nan 8.240 nan 0.000 0.449 69 V N 3.963 123.822 119.914 -0.092 0.000 2.370 69 V HA 0.363 4.486 4.120 0.004 0.000 0.283 69 V C 0.299 175.995 176.094 -0.663 0.000 1.023 69 V CA -0.753 61.274 62.300 -0.454 0.000 0.857 69 V CB 1.395 32.664 31.823 -0.923 0.000 0.985 69 V HN 0.835 nan 8.190 nan 0.000 0.443 70 Q N 4.851 124.382 119.800 -0.447 0.000 2.571 70 Q HA 0.185 4.527 4.340 0.004 0.000 0.222 70 Q C -0.970 174.870 176.000 -0.266 0.000 1.167 70 Q CA -0.588 55.035 55.803 -0.300 0.000 0.966 70 Q CB 0.364 29.019 28.738 -0.137 0.000 1.274 70 Q HN 0.757 nan 8.270 nan 0.000 0.552 71 W N 2.731 123.966 121.300 -0.108 0.000 2.295 71 W HA -0.014 4.648 4.660 0.004 0.000 0.335 71 W C 1.264 177.657 176.519 -0.211 0.000 1.351 71 W CA -0.425 56.775 57.345 -0.242 0.000 1.273 71 W CB 0.640 29.742 29.460 -0.597 0.000 1.214 71 W HN 0.467 nan 8.180 nan 0.000 0.563 72 Q N 2.363 122.287 119.800 0.207 0.000 2.425 72 Q HA 0.008 4.350 4.340 0.004 0.000 0.204 72 Q C 1.009 177.147 176.000 0.229 0.000 0.933 72 Q CA 0.635 56.560 55.803 0.204 0.000 0.939 72 Q CB -0.105 28.784 28.738 0.252 0.000 1.044 72 Q HN 0.784 nan 8.270 nan 0.000 0.513 73 F N -2.736 117.314 119.950 0.167 0.000 2.781 73 F HA 0.731 5.260 4.527 0.004 0.000 0.322 73 F C 0.181 176.023 175.800 0.070 0.000 1.108 73 F CA -0.947 57.111 58.000 0.097 0.000 1.179 73 F CB 0.398 39.445 39.000 0.079 0.000 1.072 73 F HN -0.157 nan 8.300 nan 0.000 0.545 74 A N 0.202 122.793 122.820 -0.383 0.000 2.587 74 A HA 0.527 4.849 4.320 0.004 0.000 0.293 74 A C -0.425 177.085 177.584 -0.124 0.000 1.087 74 A CA -0.587 51.282 52.037 -0.280 0.000 0.692 74 A CB 0.808 19.497 19.000 -0.518 0.000 1.291 74 A HN 0.081 nan 8.150 nan 0.000 0.407 75 D N 0.904 121.260 120.400 -0.073 0.000 2.340 75 D HA 0.068 4.710 4.640 0.004 0.000 0.220 75 D C 1.084 177.379 176.300 -0.009 0.000 1.039 75 D CA 1.134 55.116 54.000 -0.030 0.000 0.866 75 D CB 0.129 40.914 40.800 -0.025 0.000 0.913 75 D HN 0.570 nan 8.370 nan 0.000 0.523 76 S N -0.681 115.017 115.700 -0.002 0.000 2.707 76 S HA 0.602 5.074 4.470 0.004 0.000 0.276 76 S C 0.239 174.956 174.600 0.195 0.000 1.179 76 S CA -0.464 57.766 58.200 0.050 0.000 0.992 76 S CB 2.119 65.309 63.200 -0.016 0.000 1.030 76 S HN -0.119 nan 8.310 nan 0.000 0.554 77 T N 1.120 115.775 114.554 0.170 0.000 2.912 77 T HA 0.606 4.958 4.350 0.004 0.000 0.299 77 T C -0.984 173.810 174.700 0.156 0.000 1.052 77 T CA -0.503 61.670 62.100 0.120 0.000 0.996 77 T CB 1.835 70.709 68.868 0.010 0.000 1.070 77 T HN 0.717 nan 8.240 nan 0.000 0.465 78 T N 2.256 116.888 114.554 0.131 0.000 2.856 78 T HA 0.680 5.033 4.350 0.004 0.000 0.283 78 T C -0.184 174.482 174.700 -0.057 0.000 1.008 78 T CA -0.702 61.440 62.100 0.071 0.000 0.997 78 T CB 1.307 70.286 68.868 0.185 0.000 0.992 78 T HN 0.603 nan 8.240 nan 0.000 0.454 79 V N 0.559 120.398 119.914 -0.125 0.000 2.555 79 V HA 0.828 4.950 4.120 0.004 0.000 0.302 79 V C -1.227 174.678 176.094 -0.316 0.000 1.038 79 V CA -1.026 61.187 62.300 -0.145 0.000 0.887 79 V CB 0.985 32.754 31.823 -0.091 0.000 0.991 79 V HN 0.751 nan 8.190 nan 0.000 0.434 80 F N 2.984 122.676 119.950 -0.430 0.000 2.508 80 F HA 0.822 5.351 4.527 0.004 0.000 0.325 80 F C 0.020 175.533 175.800 -0.478 0.000 1.090 80 F CA -0.796 56.918 58.000 -0.477 0.000 0.945 80 F CB 2.272 40.679 39.000 -0.989 0.000 1.156 80 F HN 0.582 nan 8.300 nan 0.000 0.463 81 V N 2.151 121.977 119.914 -0.147 0.000 2.841 81 V HA 0.973 5.096 4.120 0.004 0.000 0.310 81 V C -0.572 175.332 176.094 -0.316 0.000 1.090 81 V CA 0.025 62.173 62.300 -0.254 0.000 0.930 81 V CB 1.656 33.380 31.823 -0.166 0.000 1.014 81 V HN 0.944 nan 8.190 nan 0.000 0.425 82 G N 4.129 112.551 108.800 -0.629 0.000 2.494 82 G HA2 0.567 4.529 3.960 0.004 0.000 0.308 82 G HA3 0.567 4.529 3.960 0.004 0.000 0.308 82 G C -1.684 172.870 174.900 -0.577 0.000 1.263 82 G CA -0.223 44.560 45.100 -0.527 0.000 0.840 82 G HN 0.872 nan 8.290 nan 0.000 0.479 83 Q N -1.337 118.345 119.800 -0.197 0.000 2.386 83 Q HA 0.485 4.827 4.340 0.004 0.000 0.274 83 Q C -1.479 174.487 176.000 -0.057 0.000 1.011 83 Q CA -0.688 55.081 55.803 -0.058 0.000 0.867 83 Q CB 2.527 31.152 28.738 -0.188 0.000 1.409 83 Q HN 0.854 nan 8.270 nan 0.000 0.395 84 c N 3.398 121.937 118.600 -0.103 0.000 2.466 84 c HA 0.783 5.355 4.570 0.004 0.000 0.379 84 c C -1.078 172.673 174.090 -0.564 0.000 1.251 84 c CA -0.111 56.121 56.329 -0.161 0.000 2.263 84 c CB -0.354 42.107 42.510 -0.081 0.000 2.511 84 c HN 0.687 nan 8.230 nan 0.000 0.573 85 F N 3.140 123.164 119.950 0.123 0.000 2.588 85 F HA 0.579 5.108 4.527 0.003 0.000 0.310 85 F C -0.142 175.724 175.800 0.110 0.000 1.082 85 F CA -0.757 57.305 58.000 0.103 0.000 0.929 85 F CB 1.718 40.773 39.000 0.092 0.000 1.254 85 F HN 0.260 nan 8.300 nan 0.000 0.455 86 V N 2.077 122.145 119.914 0.257 0.000 2.417 86 V HA 0.309 4.431 4.120 0.004 0.000 0.291 86 V C -0.463 175.731 176.094 0.166 0.000 1.024 86 V CA -0.808 61.600 62.300 0.181 0.000 0.861 86 V CB 1.348 33.243 31.823 0.120 0.000 0.985 86 V HN 0.769 nan 8.190 nan 0.000 0.436 87 D N 4.663 125.146 120.400 0.139 0.000 2.447 87 D HA 0.112 4.754 4.640 0.004 0.000 0.265 87 D C 1.325 177.670 176.300 0.076 0.000 1.250 87 D CA -0.586 53.475 54.000 0.102 0.000 1.046 87 D CB 0.600 41.452 40.800 0.086 0.000 1.095 87 D HN 0.516 nan 8.370 nan 0.000 0.555 88 R N -0.532 120.002 120.500 0.057 0.000 2.193 88 R HA -0.028 4.314 4.340 0.004 0.000 0.229 88 R C 1.560 177.884 176.300 0.040 0.000 1.110 88 R CA 0.959 57.087 56.100 0.045 0.000 0.988 88 R CB -0.322 29.999 30.300 0.035 0.000 0.871 88 R HN 0.286 nan 8.270 nan 0.000 0.458 89 R N 0.064 120.590 120.500 0.042 0.000 2.334 89 R HA 0.149 4.491 4.340 0.004 0.000 0.216 89 R C 0.440 176.763 176.300 0.038 0.000 0.905 89 R CA 0.456 56.577 56.100 0.035 0.000 1.064 89 R CB 0.855 31.174 30.300 0.032 0.000 1.046 89 R HN 0.577 nan 8.270 nan 0.000 0.508 90 G N 1.687 110.516 108.800 0.049 0.000 2.143 90 G HA2 -0.306 3.657 3.960 0.004 0.000 0.249 90 G HA3 -0.306 3.657 3.960 0.004 0.000 0.249 90 G C -0.199 174.738 174.900 0.061 0.000 0.981 90 G CA -0.099 45.032 45.100 0.051 0.000 0.665 90 G HN 0.242 nan 8.290 nan 0.000 0.528 91 K N 0.806 121.250 120.400 0.073 0.000 2.276 91 K HA 0.440 4.762 4.320 0.004 0.000 0.283 91 K C 0.090 176.774 176.600 0.140 0.000 1.044 91 K CA -0.216 56.123 56.287 0.087 0.000 0.944 91 K CB 1.027 33.575 32.500 0.080 0.000 1.012 91 K HN 0.426 nan 8.250 nan 0.000 0.472 92 E N 2.569 122.873 120.200 0.174 0.000 2.216 92 E HA 0.276 4.628 4.350 0.004 0.000 0.279 92 E C -0.889 175.942 176.600 0.385 0.000 0.997 92 E CA -0.520 56.050 56.400 0.284 0.000 0.817 92 E CB 1.073 30.985 29.700 0.352 0.000 1.096 92 E HN 0.218 nan 8.360 nan 0.000 0.393 93 M N 2.560 122.384 119.600 0.372 0.000 2.327 93 M HA 0.333 4.815 4.480 0.004 0.000 0.298 93 M C -1.257 175.249 176.300 0.344 0.000 1.065 93 M CA -0.308 55.219 55.300 0.378 0.000 0.916 93 M CB 1.570 34.355 32.600 0.307 0.000 1.630 93 M HN 0.301 nan 8.290 nan 0.000 0.442 94 L N 2.892 124.282 121.223 0.278 0.000 2.260 94 L HA 0.442 4.784 4.340 0.004 0.000 0.289 94 L C 0.100 177.197 176.870 0.379 0.000 1.057 94 L CA -0.611 54.372 54.840 0.237 0.000 0.811 94 L CB 0.463 42.538 42.059 0.026 0.000 1.184 94 L HN 0.522 nan 8.230 nan 0.000 0.429 95 E N 5.478 125.906 120.200 0.379 0.000 2.130 95 E HA 0.499 4.851 4.350 0.004 0.000 0.284 95 E C -0.555 176.193 176.600 0.246 0.000 1.018 95 E CA -0.019 56.577 56.400 0.325 0.000 0.817 95 E CB 1.812 31.727 29.700 0.359 0.000 1.078 95 E HN 0.521 nan 8.360 nan 0.000 0.396 96 M N 1.210 120.980 119.600 0.284 0.000 2.572 96 M HA 0.665 5.148 4.480 0.004 0.000 0.299 96 M C -0.546 175.887 176.300 0.223 0.000 1.205 96 M CA -1.029 54.424 55.300 0.254 0.000 0.876 96 M CB 2.373 35.267 32.600 0.489 0.000 1.728 96 M HN 0.396 nan 8.290 nan 0.000 0.458 97 A N 2.089 124.970 122.820 0.102 0.000 2.380 97 A HA 0.969 5.291 4.320 0.004 0.000 0.315 97 A C -1.808 175.752 177.584 -0.040 0.000 1.101 97 A CA -0.581 51.426 52.037 -0.051 0.000 0.771 97 A CB 1.512 20.432 19.000 -0.133 0.000 1.287 97 A HN 0.960 nan 8.150 nan 0.000 0.436 98 W N 0.466 121.641 121.300 -0.209 0.000 3.083 98 W HA 0.711 5.373 4.660 0.003 0.000 0.333 98 W C -2.598 173.737 176.519 -0.307 0.000 1.217 98 W CA -0.995 56.078 57.345 -0.453 0.000 1.170 98 W CB 0.960 29.844 29.460 -0.960 0.000 1.437 98 W HN 0.534 nan 8.180 nan 0.000 0.557 99 L N 3.352 124.630 121.223 0.092 0.000 2.385 99 L HA 0.483 4.825 4.340 0.004 0.000 0.273 99 L C -0.950 176.039 176.870 0.198 0.000 0.990 99 L CA -1.053 53.865 54.840 0.129 0.000 0.821 99 L CB 2.033 44.086 42.059 -0.010 0.000 1.279 99 L HN 0.326 nan 8.230 nan 0.000 0.412 100 L N 3.821 125.211 121.223 0.279 0.000 2.298 100 L HA 0.546 4.888 4.340 0.004 0.000 0.284 100 L C -0.439 176.478 176.870 0.078 0.000 1.013 100 L CA -0.316 54.610 54.840 0.144 0.000 0.824 100 L CB 1.246 43.358 42.059 0.089 0.000 1.221 100 L HN 0.518 nan 8.230 nan 0.000 0.418 101 R N 3.630 124.159 120.500 0.048 0.000 2.229 101 R HA 0.383 4.725 4.340 0.004 0.000 0.332 101 R C -0.473 175.825 176.300 -0.003 0.000 0.989 101 R CA -0.188 55.918 56.100 0.010 0.000 0.842 101 R CB 0.602 30.905 30.300 0.005 0.000 1.119 101 R HN 0.705 nan 8.270 nan 0.000 0.456 102 E N 2.148 122.328 120.200 -0.034 0.000 2.373 102 E HA -0.026 4.326 4.350 0.004 0.000 0.267 102 E C -0.697 175.875 176.600 -0.047 0.000 1.032 102 E CA -0.096 56.274 56.400 -0.050 0.000 0.889 102 E CB 0.849 30.502 29.700 -0.078 0.000 0.984 102 E HN 0.526 nan 8.360 nan 0.000 0.425 103 E N 2.611 122.788 120.200 -0.040 0.000 2.257 103 E HA 0.123 4.475 4.350 0.004 0.000 0.278 103 E C -0.762 175.811 176.600 -0.046 0.000 1.049 103 E CA -0.478 55.901 56.400 -0.035 0.000 0.876 103 E CB 0.670 30.355 29.700 -0.025 0.000 1.035 103 E HN 0.258 nan 8.360 nan 0.000 0.419 104 V N 2.319 122.204 119.914 -0.048 0.000 2.769 104 V HA 0.428 4.550 4.120 0.004 0.000 0.312 104 V C -2.007 174.067 176.094 -0.033 0.000 1.058 104 V CA -1.563 60.704 62.300 -0.055 0.000 0.952 104 V CB 1.122 32.895 31.823 -0.084 0.000 1.019 104 V HN 0.625 nan 8.190 nan 0.000 0.445 105 P HA 0.077 nan 4.420 nan 0.000 0.221 105 P C 0.411 177.710 177.300 -0.003 0.000 1.150 105 P CA 1.324 64.417 63.100 -0.011 0.000 0.800 105 P CB 0.087 31.782 31.700 -0.007 0.000 0.787 106 S N -2.897 112.803 115.700 -0.000 0.000 2.625 106 S HA 0.402 4.875 4.470 0.004 0.000 0.271 106 S C 0.696 175.306 174.600 0.017 0.000 1.161 106 S CA -0.953 57.253 58.200 0.011 0.000 0.820 106 S CB 1.827 65.040 63.200 0.022 0.000 1.137 106 S HN -0.179 nan 8.310 nan 0.000 0.470 107 R N 1.281 121.795 120.500 0.024 0.000 2.081 107 R HA -0.084 4.259 4.340 0.004 0.000 0.235 107 R C 2.209 178.546 176.300 0.062 0.000 1.131 107 R CA 1.867 57.986 56.100 0.032 0.000 0.960 107 R CB -0.506 29.812 30.300 0.029 0.000 0.856 107 R HN 0.851 nan 8.270 nan 0.000 0.436 108 K N -0.252 120.194 120.400 0.076 0.000 2.286 108 K HA -0.164 4.158 4.320 0.004 0.000 0.203 108 K C 0.562 177.295 176.600 0.221 0.000 1.045 108 K CA 2.043 58.407 56.287 0.128 0.000 0.935 108 K CB -0.018 32.545 32.500 0.105 0.000 0.737 108 K HN 0.109 nan 8.250 nan 0.000 0.460 109 D N 0.448 120.918 120.400 0.117 0.000 2.339 109 D HA 0.002 4.644 4.640 0.004 0.000 0.217 109 D C 1.090 177.299 176.300 -0.152 0.000 1.050 109 D CA 0.477 54.482 54.000 0.008 0.000 0.856 109 D CB 0.272 41.039 40.800 -0.055 0.000 0.922 109 D HN 0.222 nan 8.370 nan 0.000 0.518 110 T N 0.938 115.486 114.554 -0.011 0.000 2.803 110 T HA -0.146 4.206 4.350 0.004 0.000 0.269 110 T C 1.831 176.496 174.700 -0.058 0.000 1.052 110 T CA 1.007 63.085 62.100 -0.037 0.000 1.136 110 T CB -0.260 68.627 68.868 0.032 0.000 0.864 110 T HN 0.487 nan 8.240 nan 0.000 0.467 111 W N 3.411 124.708 121.300 -0.004 0.000 2.308 111 W HA -0.195 4.465 4.660 0.000 0.000 0.301 111 W C 1.350 177.866 176.519 -0.005 0.000 1.220 111 W CA 1.467 58.808 57.345 -0.006 0.000 1.240 111 W CB -0.667 28.789 29.460 -0.006 0.000 1.142 111 W HN 0.367 nan 8.180 nan 0.000 0.521 112 K N 0.442 120.165 120.400 -1.127 0.000 2.410 112 K HA 0.505 4.827 4.320 0.004 0.000 0.200 112 K C 1.705 178.008 176.600 -0.495 0.000 1.023 112 K CA 0.627 56.252 56.287 -1.104 0.000 1.149 112 K CB 0.020 31.448 32.500 -1.786 0.000 0.859 112 K HN -0.020 nan 8.250 nan 0.000 0.514 113 A N 0.951 123.579 122.820 -0.321 0.000 2.169 113 A HA 0.079 4.402 4.320 0.004 0.000 0.212 113 A C 0.338 177.857 177.584 -0.107 0.000 1.153 113 A CA 0.402 52.325 52.037 -0.189 0.000 0.756 113 A CB 0.082 19.000 19.000 -0.137 0.000 0.813 113 A HN 0.263 nan 8.150 nan 0.000 0.471 114 T N 0.980 115.482 114.554 -0.086 0.000 2.847 114 T HA 0.463 4.815 4.350 0.004 0.000 0.291 114 T C -0.326 174.366 174.700 -0.013 0.000 0.998 114 T CA -0.493 61.588 62.100 -0.031 0.000 0.967 114 T CB 1.219 70.071 68.868 -0.026 0.000 0.954 114 T HN 0.354 nan 8.240 nan 0.000 0.441 115 R N 1.408 121.934 120.500 0.044 0.000 2.536 115 R HA 0.813 5.155 4.340 0.004 0.000 0.279 115 R C -0.787 175.524 176.300 0.019 0.000 1.001 115 R CA -0.843 55.301 56.100 0.074 0.000 1.027 115 R CB 1.873 32.291 30.300 0.197 0.000 1.096 115 R HN 0.371 nan 8.270 nan 0.000 0.502 116 V N 0.693 120.466 119.914 -0.236 0.000 2.962 116 V HA 0.907 5.029 4.120 0.004 0.000 0.313 116 V C -0.455 174.921 176.094 -1.196 0.000 1.099 116 V CA -0.123 61.800 62.300 -0.628 0.000 0.971 116 V CB 1.994 33.595 31.823 -0.370 0.000 1.028 116 V HN 0.959 nan 8.190 nan 0.000 0.430 117 G N 2.640 110.273 108.800 -1.945 0.000 2.554 117 G HA2 0.694 4.656 3.960 0.004 0.000 0.306 117 G HA3 0.694 4.656 3.960 0.004 0.000 0.306 117 G C -0.763 173.388 174.900 -1.249 0.000 1.320 117 G CA 0.175 44.352 45.100 -1.538 0.000 0.800 117 G HN 1.295 nan 8.290 nan 0.000 0.481 118 T N -2.181 112.114 114.554 -0.433 0.000 2.903 118 T HA 0.764 5.116 4.350 0.004 0.000 0.299 118 T C -0.814 174.074 174.700 0.314 0.000 1.093 118 T CA -0.858 61.211 62.100 -0.052 0.000 1.002 118 T CB 2.200 71.047 68.868 -0.036 0.000 1.127 118 T HN 0.629 nan 8.240 nan 0.000 0.488 119 N N -0.364 118.566 118.700 0.383 0.000 2.329 119 N HA 0.666 5.408 4.740 0.004 0.000 0.282 119 N C -1.747 173.891 175.510 0.214 0.000 1.198 119 N CA -0.943 52.284 53.050 0.296 0.000 0.790 119 N CB 2.641 41.341 38.487 0.355 0.000 1.579 119 N HN 0.545 nan 8.380 nan 0.000 0.475 120 V N 1.962 121.915 119.914 0.064 0.000 2.487 120 V HA 0.509 4.632 4.120 0.004 0.000 0.298 120 V C -1.084 175.035 176.094 0.042 0.000 1.028 120 V CA -0.598 61.786 62.300 0.140 0.000 0.860 120 V CB 0.730 32.630 31.823 0.128 0.000 0.991 120 V HN 0.525 nan 8.190 nan 0.000 0.427 121 F N 2.376 122.455 119.950 0.214 0.000 2.450 121 F HA 0.719 5.248 4.527 0.003 0.000 0.332 121 F C 0.743 176.757 175.800 0.356 0.000 1.093 121 F CA -0.446 57.707 58.000 0.256 0.000 1.003 121 F CB 2.300 41.422 39.000 0.202 0.000 1.151 121 F HN 0.549 nan 8.300 nan 0.000 0.474 122 T N -0.526 114.363 114.554 0.558 0.000 2.908 122 T HA 0.529 4.881 4.350 0.004 0.000 0.290 122 T C -0.596 174.328 174.700 0.373 0.000 1.034 122 T CA -1.151 61.223 62.100 0.457 0.000 1.010 122 T CB 1.731 70.735 68.868 0.227 0.000 1.068 122 T HN 0.556 nan 8.240 nan 0.000 0.481 123 R N 1.679 122.206 120.500 0.045 0.000 2.449 123 R HA 0.464 4.806 4.340 0.004 0.000 0.296 123 R C -0.334 175.820 176.300 -0.243 0.000 1.047 123 R CA -0.062 55.746 56.100 -0.486 0.000 1.018 123 R CB -0.396 29.559 30.300 -0.575 0.000 0.962 123 R HN 0.621 nan 8.270 nan 0.000 0.428 124 V N 0.000 119.753 119.914 -0.269 0.000 2.409 124 V HA 0.000 4.122 4.120 0.004 0.000 0.244 124 V CA 0.000 62.202 62.300 -0.163 0.000 1.235 124 V CB 0.000 31.759 31.823 -0.106 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556