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 2gh7_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.801 174.900 -0.165 0.000 0.946 16 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 17 I N 0.436 120.708 120.570 -0.497 0.000 2.252 17 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 17 I C 1.592 177.660 176.117 -0.082 0.000 1.102 17 I CA 1.033 62.102 61.300 -0.385 0.000 1.385 17 I CB -0.233 37.333 38.000 -0.724 0.000 1.064 17 I HN 0.354 nan 8.210 nan 0.000 0.414 18 T N 1.775 116.209 114.554 -0.199 0.000 2.908 18 T HA 0.383 4.733 4.350 -0.000 0.000 0.301 18 T C 0.283 174.894 174.700 -0.149 0.000 1.019 18 T CA 0.793 62.787 62.100 -0.177 0.000 1.152 18 T CB 0.460 69.225 68.868 -0.171 0.000 0.966 18 T HN 0.672 nan 8.240 nan 0.000 0.540 19 G N 2.401 111.079 108.800 -0.202 0.000 2.352 19 G HA2 0.312 4.272 3.960 -0.000 0.000 0.283 19 G HA3 0.312 4.272 3.960 -0.000 0.000 0.283 19 G C -1.048 173.623 174.900 -0.381 0.000 1.308 19 G CA -0.933 43.981 45.100 -0.311 0.000 0.892 19 G HN 0.634 nan 8.290 nan 0.000 0.504 20 T N 0.883 115.154 114.554 -0.472 0.000 2.758 20 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 20 T C -1.093 173.235 174.700 -0.620 0.000 0.981 20 T CA 0.147 61.969 62.100 -0.462 0.000 0.965 20 T CB 0.713 69.379 68.868 -0.337 0.000 0.927 20 T HN 0.434 nan 8.240 nan 0.000 0.448 21 W N 2.083 123.068 121.300 -0.525 0.000 2.719 21 W HA 0.681 5.341 4.660 0.000 0.000 0.352 21 W C -1.025 175.261 176.519 -0.387 0.000 1.085 21 W CA -0.878 56.312 57.345 -0.258 0.000 1.187 21 W CB 1.180 30.619 29.460 -0.036 0.000 1.417 21 W HN 0.551 nan 8.180 nan 0.000 0.557 22 Y N 1.132 121.750 120.300 0.530 0.000 2.492 22 Y HA 0.275 4.825 4.550 -0.000 0.000 0.346 22 Y C 0.363 176.438 175.900 0.292 0.000 0.997 22 Y CA -1.388 56.916 58.100 0.341 0.000 1.025 22 Y CB 1.532 40.091 38.460 0.165 0.000 1.263 22 Y HN 0.493 nan 8.280 nan 0.000 0.454 23 N N 0.714 119.526 118.700 0.187 0.000 2.671 23 N HA 0.138 4.878 4.740 -0.000 0.000 0.303 23 N C 0.576 176.088 175.510 0.003 0.000 1.277 23 N CA -0.729 52.209 53.050 -0.187 0.000 0.933 23 N CB 0.928 38.968 38.487 -0.746 0.000 1.190 23 N HN 0.639 nan 8.380 nan 0.000 0.600 24 Q N 0.303 120.085 119.800 -0.031 0.000 2.364 24 Q HA -0.049 4.291 4.340 -0.000 0.000 0.207 24 Q C 1.349 177.372 176.000 0.038 0.000 0.970 24 Q CA 1.316 57.135 55.803 0.026 0.000 0.888 24 Q CB -0.477 28.279 28.738 0.031 0.000 0.951 24 Q HN 0.745 nan 8.270 nan 0.000 0.469 25 L N -0.294 120.955 121.223 0.044 0.000 2.509 25 L HA 0.244 4.584 4.340 -0.000 0.000 0.222 25 L C 1.246 178.160 176.870 0.072 0.000 1.123 25 L CA 0.485 55.360 54.840 0.058 0.000 0.856 25 L CB -0.102 42.000 42.059 0.073 0.000 0.985 25 L HN 0.449 nan 8.230 nan 0.000 0.456 26 G N -0.490 108.367 108.800 0.095 0.000 2.157 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 26 G C 0.294 175.297 174.900 0.172 0.000 0.979 26 G CA 0.196 45.370 45.100 0.124 0.000 0.650 26 G HN 0.283 nan 8.290 nan 0.000 0.529 27 S N 0.466 116.263 115.700 0.162 0.000 2.579 27 S HA 0.546 5.015 4.470 -0.000 0.000 0.275 27 S C 0.482 175.135 174.600 0.088 0.000 1.345 27 S CA 0.627 58.900 58.200 0.122 0.000 1.031 27 S CB 1.265 64.572 63.200 0.179 0.000 0.892 27 S HN 0.448 nan 8.310 nan 0.000 0.529 28 T N 3.335 117.837 114.554 -0.086 0.000 2.792 28 T HA 0.448 4.797 4.350 -0.000 0.000 0.280 28 T C -1.074 173.428 174.700 -0.330 0.000 0.990 28 T CA -0.308 61.685 62.100 -0.178 0.000 0.960 28 T CB 0.363 69.183 68.868 -0.081 0.000 0.939 28 T HN 0.430 nan 8.240 nan 0.000 0.439 29 F N 5.264 124.942 119.950 -0.454 0.000 2.382 29 F HA 0.625 5.152 4.527 0.000 0.000 0.361 29 F C -1.267 174.342 175.800 -0.319 0.000 1.109 29 F CA -2.098 55.617 58.000 -0.475 0.000 1.031 29 F CB 0.226 38.906 39.000 -0.535 0.000 1.234 29 F HN 0.430 nan 8.300 nan 0.000 0.445 30 I N 7.308 127.671 120.570 -0.346 0.000 2.339 30 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 30 I C -0.881 174.943 176.117 -0.488 0.000 0.994 30 I CA -1.022 60.043 61.300 -0.393 0.000 1.191 30 I CB 1.624 39.488 38.000 -0.226 0.000 1.343 30 I HN 0.401 nan 8.210 nan 0.000 0.458 31 V N 5.121 124.689 119.914 -0.575 0.000 2.971 31 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 31 V C -0.653 175.226 176.094 -0.358 0.000 1.130 31 V CA -0.054 61.908 62.300 -0.564 0.000 0.964 31 V CB 2.853 34.068 31.823 -1.014 0.000 1.029 31 V HN 0.762 nan 8.190 nan 0.000 0.427 32 T N 5.008 119.403 114.554 -0.265 0.000 2.792 32 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 32 T C -0.299 174.288 174.700 -0.187 0.000 0.990 32 T CA 0.068 62.051 62.100 -0.195 0.000 0.960 32 T CB 1.429 70.220 68.868 -0.127 0.000 0.939 32 T HN 1.111 nan 8.240 nan 0.000 0.439 33 A N 2.822 125.511 122.820 -0.219 0.000 2.260 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.312 33 A C 0.815 178.395 177.584 -0.008 0.000 1.321 33 A CA -0.643 51.255 52.037 -0.231 0.000 0.928 33 A CB 0.081 18.695 19.000 -0.643 0.000 1.158 33 A HN 0.941 nan 8.150 nan 0.000 0.542 34 G N 0.629 109.505 108.800 0.127 0.000 2.569 34 G HA2 0.456 4.415 3.960 -0.000 0.000 0.249 34 G HA3 0.456 4.415 3.960 -0.000 0.000 0.249 34 G C 1.083 176.086 174.900 0.172 0.000 1.216 34 G CA 0.117 45.284 45.100 0.111 0.000 0.845 34 G HN 1.282 nan 8.290 nan 0.000 0.568 35 A N 0.375 123.247 122.820 0.087 0.000 2.019 35 A HA -0.018 4.301 4.320 -0.000 0.000 0.219 35 A C 1.611 179.211 177.584 0.026 0.000 1.164 35 A CA 1.699 53.780 52.037 0.074 0.000 0.644 35 A CB -0.010 19.010 19.000 0.033 0.000 0.805 35 A HN 0.498 nan 8.150 nan 0.000 0.449 36 D N -2.048 118.347 120.400 -0.008 0.000 2.368 36 D HA 0.341 4.981 4.640 -0.000 0.000 0.218 36 D C 1.126 177.334 176.300 -0.154 0.000 1.112 36 D CA 0.961 54.918 54.000 -0.071 0.000 0.834 36 D CB 0.556 41.332 40.800 -0.040 0.000 0.953 36 D HN 0.543 nan 8.370 nan 0.000 0.505 37 G N 0.307 108.970 108.800 -0.229 0.000 2.205 37 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.180 37 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.180 37 G C 0.519 175.389 174.900 -0.050 0.000 1.004 37 G CA -0.072 44.758 45.100 -0.451 0.000 0.670 37 G HN 0.488 nan 8.290 nan 0.000 0.496 38 A N 0.495 123.378 122.820 0.106 0.000 2.388 38 A HA 0.763 5.082 4.320 -0.000 0.000 0.257 38 A C 0.198 177.913 177.584 0.218 0.000 1.095 38 A CA 0.167 52.288 52.037 0.139 0.000 0.791 38 A CB 0.418 19.462 19.000 0.075 0.000 1.029 38 A HN 0.798 nan 8.150 nan 0.000 0.489 39 L N 1.894 123.209 121.223 0.153 0.000 2.341 39 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 39 L C -0.406 176.474 176.870 0.017 0.000 1.005 39 L CA -0.307 54.564 54.840 0.052 0.000 0.818 39 L CB 2.281 44.378 42.059 0.064 0.000 1.259 39 L HN 0.742 nan 8.230 nan 0.000 0.418 40 T N 1.483 116.008 114.554 -0.048 0.000 2.971 40 T HA 0.798 5.148 4.350 -0.000 0.000 0.304 40 T C -0.048 174.597 174.700 -0.092 0.000 1.038 40 T CA -0.550 61.526 62.100 -0.041 0.000 1.007 40 T CB 2.237 71.088 68.868 -0.027 0.000 1.055 40 T HN 0.930 nan 8.240 nan 0.000 0.451 41 G N 1.461 110.219 108.800 -0.069 0.000 2.393 41 G HA2 0.651 4.611 3.960 -0.000 0.000 0.264 41 G HA3 0.651 4.611 3.960 -0.000 0.000 0.264 41 G C -1.089 173.796 174.900 -0.025 0.000 1.221 41 G CA -0.065 44.979 45.100 -0.092 0.000 0.912 41 G HN 1.019 nan 8.290 nan 0.000 0.483 42 T N -2.789 111.756 114.554 -0.015 0.000 2.896 42 T HA 0.711 5.061 4.350 -0.000 0.000 0.297 42 T C -1.732 173.058 174.700 0.150 0.000 1.108 42 T CA -0.650 61.492 62.100 0.069 0.000 1.004 42 T CB 2.503 71.395 68.868 0.040 0.000 1.159 42 T HN 1.051 nan 8.240 nan 0.000 0.499 43 Y N 0.253 120.620 120.300 0.113 0.000 2.442 43 Y HA 0.606 5.156 4.550 0.000 0.000 0.344 43 Y C -0.633 175.456 175.900 0.314 0.000 0.976 43 Y CA -0.825 57.379 58.100 0.174 0.000 1.040 43 Y CB 2.099 40.616 38.460 0.095 0.000 1.228 43 Y HN 0.979 nan 8.280 nan 0.000 0.451 44 E N 3.798 124.085 120.200 0.145 0.000 2.216 44 E HA 0.368 4.718 4.350 -0.000 0.000 0.260 44 E C -1.476 175.294 176.600 0.284 0.000 0.880 44 E CA -0.514 56.069 56.400 0.305 0.000 0.765 44 E CB 1.301 31.087 29.700 0.143 0.000 1.174 44 E HN 0.523 nan 8.360 nan 0.000 0.417 45 S N 2.914 118.914 115.700 0.500 0.000 2.537 45 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 45 S C 0.811 175.523 174.600 0.186 0.000 1.272 45 S CA 0.146 58.575 58.200 0.383 0.000 1.050 45 S CB 1.281 64.629 63.200 0.246 0.000 0.961 45 S HN 0.648 nan 8.310 nan 0.000 0.496 46 A N 4.066 126.970 122.820 0.140 0.000 2.167 46 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 46 A C 0.794 178.399 177.584 0.035 0.000 1.151 46 A CA 0.874 52.960 52.037 0.083 0.000 0.735 46 A CB -0.486 18.563 19.000 0.082 0.000 0.802 46 A HN 1.227 nan 8.150 nan 0.000 0.467 47 V N -5.741 114.174 119.914 0.001 0.000 3.141 47 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 47 V C 0.291 176.295 176.094 -0.150 0.000 1.157 47 V CA -0.380 61.886 62.300 -0.056 0.000 1.041 47 V CB 0.801 32.593 31.823 -0.053 0.000 1.071 47 V HN 1.876 nan 8.190 nan 0.000 0.441 48 G N 1.758 110.464 108.800 -0.156 0.000 2.698 48 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 48 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 48 G C -0.372 174.405 174.900 -0.205 0.000 1.345 48 G CA 0.145 45.104 45.100 -0.235 0.000 0.871 48 G HN 1.763 nan 8.290 nan 0.000 0.540 49 N N 1.343 119.891 118.700 -0.253 0.000 2.895 49 N HA 0.584 5.324 4.740 -0.000 0.000 0.277 49 N C 0.054 175.482 175.510 -0.137 0.000 1.185 49 N CA 0.992 53.948 53.050 -0.157 0.000 1.106 49 N CB -0.475 37.931 38.487 -0.136 0.000 1.422 49 N HN 1.563 nan 8.380 nan 0.000 0.521 50 A N 2.018 124.812 122.820 -0.042 0.000 2.566 50 A HA 0.593 4.913 4.320 -0.000 0.000 0.297 50 A C -1.159 176.567 177.584 0.238 0.000 1.059 50 A CA -0.850 51.264 52.037 0.129 0.000 0.691 50 A CB 1.134 20.076 19.000 -0.098 0.000 1.282 50 A HN 0.548 nan 8.150 nan 0.000 0.401 51 E N 1.668 122.107 120.200 0.399 0.000 2.343 51 E HA 0.668 5.018 4.350 -0.000 0.000 0.278 51 E C -0.122 176.547 176.600 0.114 0.000 0.910 51 E CA 0.035 56.544 56.400 0.180 0.000 0.757 51 E CB 1.734 31.460 29.700 0.043 0.000 1.218 51 E HN 1.926 nan 8.360 nan 0.000 0.435 52 S N 1.182 116.894 115.700 0.019 0.000 3.569 52 S HA -0.211 4.259 4.470 -0.000 0.000 0.635 52 S C -0.468 174.170 174.600 0.063 0.000 2.396 52 S CA 0.654 58.824 58.200 -0.050 0.000 2.612 52 S CB -0.351 62.693 63.200 -0.261 0.000 0.331 52 S HN 0.734 nan 8.310 nan 0.000 1.764 53 R N 0.054 120.550 120.500 -0.006 0.000 2.457 53 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 53 R C -1.155 175.066 176.300 -0.132 0.000 1.024 53 R CA -0.240 55.899 56.100 0.066 0.000 1.025 53 R CB 0.639 30.969 30.300 0.050 0.000 1.063 53 R HN 0.475 nan 8.270 nan 0.000 0.493 54 Y N -0.156 120.242 120.300 0.163 0.000 2.485 54 Y HA 0.263 4.812 4.550 -0.001 0.000 0.345 54 Y C 0.159 176.081 175.900 0.036 0.000 0.998 54 Y CA -1.016 57.137 58.100 0.089 0.000 1.059 54 Y CB 1.483 39.948 38.460 0.008 0.000 1.234 54 Y HN 0.185 nan 8.280 nan 0.000 0.461 55 V N 4.572 124.565 119.914 0.132 0.000 2.740 55 V HA 0.170 4.290 4.120 -0.000 0.000 0.303 55 V C -0.172 175.960 176.094 0.063 0.000 1.054 55 V CA -0.068 62.276 62.300 0.073 0.000 1.106 55 V CB 0.292 32.141 31.823 0.043 0.000 0.957 55 V HN 0.587 nan 8.190 nan 0.000 0.486 56 L N 3.204 124.465 121.223 0.062 0.000 2.371 56 L HA 1.058 5.398 4.340 -0.000 0.000 0.262 56 L C -0.279 176.635 176.870 0.073 0.000 1.006 56 L CA -0.268 54.621 54.840 0.082 0.000 0.818 56 L CB 2.442 44.567 42.059 0.110 0.000 1.354 56 L HN 0.694 nan 8.230 nan 0.000 0.415 57 T N -1.094 113.528 114.554 0.114 0.000 2.900 57 T HA 0.988 5.338 4.350 -0.000 0.000 0.303 57 T C -0.232 174.577 174.700 0.182 0.000 1.142 57 T CA -0.122 62.042 62.100 0.107 0.000 1.007 57 T CB 1.589 70.500 68.868 0.071 0.000 1.156 57 T HN 1.388 nan 8.240 nan 0.000 0.490 58 G N 0.866 109.771 108.800 0.174 0.000 2.570 58 G HA2 0.677 4.637 3.960 -0.000 0.000 0.310 58 G HA3 0.677 4.637 3.960 -0.000 0.000 0.310 58 G C -1.928 173.082 174.900 0.183 0.000 1.266 58 G CA -1.021 44.212 45.100 0.222 0.000 0.825 58 G HN 0.739 nan 8.290 nan 0.000 0.483 59 R N -1.097 119.528 120.500 0.209 0.000 2.740 59 R HA 0.624 4.964 4.340 -0.000 0.000 0.273 59 R C -1.618 174.843 176.300 0.268 0.000 0.998 59 R CA -0.651 55.558 56.100 0.182 0.000 0.900 59 R CB 1.683 32.037 30.300 0.091 0.000 1.223 59 R HN 0.893 nan 8.270 nan 0.000 0.466 60 Y N -2.236 118.094 120.300 0.050 0.000 2.615 60 Y HA 0.442 4.992 4.550 -0.001 0.000 0.341 60 Y C -0.766 175.154 175.900 0.034 0.000 1.089 60 Y CA -1.663 56.466 58.100 0.048 0.000 1.049 60 Y CB 0.963 39.437 38.460 0.024 0.000 1.296 60 Y HN 0.426 nan 8.280 nan 0.000 0.470 61 D N 1.423 121.808 120.400 -0.025 0.000 2.342 61 D HA 0.109 4.749 4.640 -0.000 0.000 0.260 61 D C 0.764 176.937 176.300 -0.212 0.000 1.278 61 D CA 0.572 54.506 54.000 -0.111 0.000 0.910 61 D CB 0.810 41.630 40.800 0.035 0.000 1.079 61 D HN 0.698 nan 8.370 nan 0.000 0.496 62 S N 2.337 117.779 115.700 -0.431 0.000 2.603 62 S HA 0.231 4.701 4.470 -0.000 0.000 0.220 62 S C 0.718 175.275 174.600 -0.072 0.000 0.967 62 S CA -0.094 57.904 58.200 -0.336 0.000 0.920 62 S CB 0.220 63.160 63.200 -0.434 0.000 0.773 62 S HN 0.447 nan 8.310 nan 0.000 0.529 63 A N 2.441 125.238 122.820 -0.038 0.000 3.266 63 A HA 0.582 4.902 4.320 -0.000 0.000 0.310 63 A C -2.642 174.960 177.584 0.031 0.000 1.066 63 A CA -1.239 50.802 52.037 0.008 0.000 0.839 63 A CB 0.461 19.457 19.000 -0.008 0.000 1.192 63 A HN 0.390 nan 8.150 nan 0.000 0.496 64 P HA 0.401 nan 4.420 nan 0.000 0.273 64 P C 0.458 177.796 177.300 0.062 0.000 1.250 64 P CA 0.013 63.160 63.100 0.079 0.000 0.793 64 P CB 0.745 32.520 31.700 0.124 0.000 1.011 65 A N 0.961 123.817 122.820 0.059 0.000 2.448 65 A HA 0.293 4.612 4.320 -0.000 0.000 0.239 65 A C 1.087 178.702 177.584 0.052 0.000 1.080 65 A CA 0.465 52.531 52.037 0.048 0.000 0.779 65 A CB -0.680 18.346 19.000 0.043 0.000 1.026 65 A HN 0.641 nan 8.150 nan 0.000 0.499 66 T N -1.769 112.810 114.554 0.042 0.000 3.248 66 T HA 0.227 4.576 4.350 -0.000 0.000 0.271 66 T C -0.020 174.702 174.700 0.037 0.000 1.005 66 T CA 0.374 62.499 62.100 0.042 0.000 0.902 66 T CB -0.204 68.685 68.868 0.036 0.000 1.102 66 T HN 0.688 nan 8.240 nan 0.000 0.548 67 D N 0.324 120.746 120.400 0.036 0.000 2.402 67 D HA 0.291 4.931 4.640 -0.000 0.000 0.216 67 D C 1.550 177.869 176.300 0.032 0.000 1.128 67 D CA 0.067 54.086 54.000 0.031 0.000 0.833 67 D CB -0.337 40.480 40.800 0.027 0.000 0.971 67 D HN 0.481 nan 8.370 nan 0.000 0.503 68 G N -0.345 108.477 108.800 0.037 0.000 2.195 68 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.224 68 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.224 68 G C 0.360 175.283 174.900 0.038 0.000 0.990 68 G CA 0.086 45.207 45.100 0.035 0.000 0.639 68 G HN 0.388 nan 8.290 nan 0.000 0.514 69 S N 0.725 116.452 115.700 0.045 0.000 2.585 69 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 69 S C 1.160 175.800 174.600 0.068 0.000 1.339 69 S CA 0.156 58.386 58.200 0.051 0.000 1.028 69 S CB 1.290 64.520 63.200 0.051 0.000 0.906 69 S HN 1.231 nan 8.310 nan 0.000 0.528 70 G N 0.897 109.739 108.800 0.069 0.000 2.651 70 G HA2 0.377 4.336 3.960 -0.000 0.000 0.260 70 G HA3 0.377 4.336 3.960 -0.000 0.000 0.260 70 G C -0.603 174.384 174.900 0.144 0.000 1.216 70 G CA -0.429 44.729 45.100 0.096 0.000 0.913 70 G HN 0.581 nan 8.290 nan 0.000 0.535 71 T N 0.849 115.537 114.554 0.223 0.000 2.753 71 T HA 0.551 4.900 4.350 -0.000 0.000 0.297 71 T C 0.602 175.438 174.700 0.226 0.000 0.981 71 T CA -0.002 62.247 62.100 0.248 0.000 0.956 71 T CB 1.104 70.180 68.868 0.346 0.000 0.936 71 T HN 0.822 nan 8.240 nan 0.000 0.463 72 A N 4.297 127.221 122.820 0.174 0.000 2.462 72 A HA 0.737 5.057 4.320 -0.000 0.000 0.243 72 A C 0.088 177.790 177.584 0.197 0.000 1.076 72 A CA -0.396 51.735 52.037 0.157 0.000 0.773 72 A CB -0.103 18.962 19.000 0.109 0.000 1.010 72 A HN 0.993 nan 8.150 nan 0.000 0.493 73 L N -0.657 120.685 121.223 0.197 0.000 2.838 73 L HA 0.982 5.322 4.340 -0.000 0.000 0.266 73 L C -0.370 176.633 176.870 0.221 0.000 1.040 73 L CA -0.483 54.505 54.840 0.247 0.000 0.906 73 L CB 1.695 43.928 42.059 0.292 0.000 1.501 73 L HN 1.162 nan 8.230 nan 0.000 0.407 74 G N -0.265 108.696 108.800 0.267 0.000 2.646 74 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 74 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 74 G C -2.464 172.651 174.900 0.357 0.000 1.445 74 G CA -0.213 45.005 45.100 0.197 0.000 0.814 74 G HN 1.326 nan 8.290 nan 0.000 0.495 75 W N -0.701 120.653 121.300 0.089 0.000 3.005 75 W HA 0.796 5.456 4.660 -0.000 0.000 0.343 75 W C -1.099 175.500 176.519 0.134 0.000 1.243 75 W CA -1.221 56.160 57.345 0.060 0.000 1.186 75 W CB 1.026 30.470 29.460 -0.027 0.000 1.453 75 W HN 0.610 nan 8.180 nan 0.000 0.575 76 T N 1.694 116.414 114.554 0.276 0.000 2.876 76 T HA 0.629 4.978 4.350 -0.000 0.000 0.289 76 T C -1.427 173.352 174.700 0.132 0.000 1.014 76 T CA -0.644 61.536 62.100 0.133 0.000 0.986 76 T CB 1.883 70.779 68.868 0.046 0.000 1.021 76 T HN 0.443 nan 8.240 nan 0.000 0.458 77 V N 2.044 121.935 119.914 -0.040 0.000 2.487 77 V HA 0.750 4.870 4.120 -0.000 0.000 0.298 77 V C -0.009 175.744 176.094 -0.569 0.000 1.028 77 V CA -0.993 61.083 62.300 -0.373 0.000 0.860 77 V CB 1.585 32.928 31.823 -0.800 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.836 126.432 122.820 -0.375 0.000 2.301 78 A HA 0.564 4.883 4.320 -0.000 0.000 0.298 78 A C -0.546 176.857 177.584 -0.301 0.000 1.185 78 A CA -0.416 51.457 52.037 -0.274 0.000 0.830 78 A CB 0.223 19.183 19.000 -0.066 0.000 1.112 78 A HN 0.947 nan 8.150 nan 0.000 0.508 79 W N 2.460 123.722 121.300 -0.065 0.000 2.136 79 W HA 0.334 4.992 4.660 -0.003 0.000 0.436 79 W C 0.749 177.324 176.519 0.094 0.000 0.624 79 W CA -0.019 57.204 57.345 -0.203 0.000 2.276 79 W CB 0.140 29.407 29.460 -0.321 0.000 1.277 79 W HN 0.616 nan 8.180 nan 0.000 0.595 80 K N 2.781 123.417 120.400 0.393 0.000 2.426 80 K HA 0.282 4.602 4.320 -0.000 0.000 0.254 80 K C -0.317 176.468 176.600 0.309 0.000 0.936 80 K CA -0.486 55.990 56.287 0.315 0.000 0.801 80 K CB 0.778 33.367 32.500 0.147 0.000 1.139 80 K HN 0.148 nan 8.250 nan 0.000 0.424 81 N N 1.761 120.563 118.700 0.170 0.000 3.418 81 N HA 0.191 4.931 4.740 -0.000 0.000 0.316 81 N C -0.230 175.221 175.510 -0.099 0.000 1.601 81 N CA -0.714 52.302 53.050 -0.056 0.000 0.805 81 N CB 0.004 38.285 38.487 -0.343 0.000 1.873 81 N HN 0.370 nan 8.380 nan 0.000 0.615 82 N N -1.194 117.349 118.700 -0.261 0.000 2.550 82 N HA 0.030 4.769 4.740 -0.000 0.000 0.186 82 N C 0.244 175.441 175.510 -0.521 0.000 1.110 82 N CA 0.803 53.602 53.050 -0.419 0.000 0.912 82 N CB -0.264 37.868 38.487 -0.591 0.000 0.968 82 N HN 0.470 nan 8.380 nan 0.000 0.448 83 Y N -0.281 119.999 120.300 -0.032 0.000 2.522 83 Y HA 0.335 4.884 4.550 -0.001 0.000 0.277 83 Y C 0.782 176.701 175.900 0.032 0.000 1.104 83 Y CA 0.112 58.210 58.100 -0.004 0.000 1.260 83 Y CB 0.634 39.087 38.460 -0.012 0.000 1.151 83 Y HN -0.227 nan 8.280 nan 0.000 0.539 84 R N -0.086 120.529 120.500 0.191 0.000 2.710 84 R HA 0.326 4.665 4.340 -0.000 0.000 0.270 84 R C -1.789 174.604 176.300 0.154 0.000 1.021 84 R CA -0.905 55.299 56.100 0.174 0.000 0.889 84 R CB 1.682 32.127 30.300 0.241 0.000 1.243 84 R HN -0.135 nan 8.270 nan 0.000 0.464 85 N N 0.374 119.094 118.700 0.034 0.000 2.549 85 N HA 0.288 5.028 4.740 -0.000 0.000 0.281 85 N C -0.671 174.671 175.510 -0.280 0.000 1.084 85 N CA -0.191 52.803 53.050 -0.092 0.000 0.862 85 N CB 2.056 40.418 38.487 -0.209 0.000 1.333 85 N HN 0.735 nan 8.380 nan 0.000 0.523 86 A N 2.182 124.934 122.820 -0.113 0.000 2.251 86 A HA 0.113 4.432 4.320 -0.000 0.000 0.209 86 A C 0.046 177.601 177.584 -0.049 0.000 1.187 86 A CA 0.210 52.189 52.037 -0.096 0.000 0.823 86 A CB -0.535 18.427 19.000 -0.065 0.000 0.846 86 A HN 0.804 nan 8.150 nan 0.000 0.486 87 H N -0.126 118.999 119.070 0.092 0.000 2.677 87 H HA -0.124 4.437 4.556 0.008 0.000 0.321 87 H C -0.397 174.966 175.328 0.059 0.000 1.171 87 H CA 0.860 56.947 56.048 0.065 0.000 1.139 87 H CB -2.098 27.686 29.762 0.036 0.000 1.515 87 H HN 0.449 nan 8.280 nan 0.000 0.423 88 S N -1.241 114.568 115.700 0.182 0.000 2.588 88 S HA 0.884 5.354 4.470 -0.000 0.000 0.269 88 S C -0.632 174.121 174.600 0.255 0.000 1.157 88 S CA -0.297 58.009 58.200 0.176 0.000 0.824 88 S CB 2.945 66.213 63.200 0.114 0.000 1.126 88 S HN 0.717 nan 8.310 nan 0.000 0.464 89 A N 1.011 123.946 122.820 0.190 0.000 2.520 89 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 89 A C -0.903 176.700 177.584 0.032 0.000 1.051 89 A CA -0.635 51.437 52.037 0.058 0.000 0.690 89 A CB 1.563 20.546 19.000 -0.028 0.000 1.281 89 A HN 0.549 nan 8.150 nan 0.000 0.402 90 T N 2.016 116.521 114.554 -0.080 0.000 2.829 90 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 90 T C 0.042 174.506 174.700 -0.394 0.000 0.999 90 T CA -0.099 61.809 62.100 -0.321 0.000 0.983 90 T CB 1.426 69.892 68.868 -0.671 0.000 0.968 90 T HN 1.037 nan 8.240 nan 0.000 0.446 91 T N 0.160 114.484 114.554 -0.384 0.000 2.829 91 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 91 T C -0.931 173.521 174.700 -0.413 0.000 0.999 91 T CA -0.887 61.047 62.100 -0.277 0.000 0.983 91 T CB 1.114 69.899 68.868 -0.138 0.000 0.968 91 T HN 0.565 nan 8.240 nan 0.000 0.446 92 W N 1.603 122.515 121.300 -0.647 0.000 2.478 92 W HA 0.566 5.226 4.660 0.001 0.000 0.318 92 W C -0.246 175.949 176.519 -0.541 0.000 1.062 92 W CA -0.911 56.009 57.345 -0.708 0.000 1.210 92 W CB 2.254 30.814 29.460 -1.500 0.000 1.325 92 W HN 0.574 nan 8.180 nan 0.000 0.496 93 S N 1.141 116.803 115.700 -0.063 0.000 2.502 93 S HA 0.853 5.323 4.470 -0.000 0.000 0.304 93 S C 0.124 174.755 174.600 0.052 0.000 1.097 93 S CA -0.310 57.884 58.200 -0.010 0.000 1.045 93 S CB 2.049 65.244 63.200 -0.007 0.000 1.019 93 S HN 0.732 nan 8.310 nan 0.000 0.481 94 G N 1.910 110.766 108.800 0.093 0.000 2.435 94 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 94 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 94 G C -2.282 172.707 174.900 0.149 0.000 1.240 94 G CA -0.748 44.430 45.100 0.129 0.000 0.872 94 G HN 0.700 nan 8.290 nan 0.000 0.480 95 Q N -1.236 118.661 119.800 0.161 0.000 2.379 95 Q HA 0.616 4.955 4.340 -0.000 0.000 0.278 95 Q C -1.907 174.206 176.000 0.190 0.000 1.068 95 Q CA -1.052 54.854 55.803 0.171 0.000 0.816 95 Q CB 2.675 31.492 28.738 0.131 0.000 1.387 95 Q HN 0.718 nan 8.270 nan 0.000 0.413 96 Y N 1.777 122.119 120.300 0.070 0.000 2.316 96 Y HA 0.510 5.059 4.550 -0.001 0.000 0.331 96 Y C -1.304 174.649 175.900 0.088 0.000 1.083 96 Y CA -0.438 57.690 58.100 0.047 0.000 1.206 96 Y CB 1.287 39.755 38.460 0.013 0.000 1.195 96 Y HN 0.496 nan 8.280 nan 0.000 0.497 97 V N 7.642 127.252 119.914 -0.506 0.000 2.349 97 V HA 0.467 4.586 4.120 -0.000 0.000 0.284 97 V C 0.640 176.351 176.094 -0.638 0.000 1.014 97 V CA -0.423 61.633 62.300 -0.407 0.000 0.826 97 V CB 0.710 32.453 31.823 -0.133 0.000 1.009 97 V HN 1.078 nan 8.190 nan 0.000 0.431 98 G N 2.653 111.095 108.800 -0.595 0.000 2.553 98 G HA2 0.714 4.674 3.960 -0.000 0.000 0.278 98 G HA3 0.714 4.674 3.960 -0.000 0.000 0.278 98 G C 0.315 175.158 174.900 -0.096 0.000 1.349 98 G CA 0.322 45.229 45.100 -0.320 0.000 1.037 98 G HN 1.538 nan 8.290 nan 0.000 0.508 99 G N -2.682 106.118 108.800 0.000 0.000 2.343 99 G HA2 0.427 4.386 3.960 -0.000 0.000 0.562 99 G HA3 0.427 4.386 3.960 -0.000 0.000 0.562 99 G C 0.873 175.787 174.900 0.024 0.000 1.269 99 G CA 0.490 45.598 45.100 0.012 0.000 1.011 99 G HN 1.621 nan 8.290 nan 0.000 0.498 100 A N -0.648 122.184 122.820 0.021 0.000 1.940 100 A HA 0.217 4.537 4.320 -0.000 0.000 0.219 100 A C 1.317 178.914 177.584 0.022 0.000 1.176 100 A CA 2.581 54.630 52.037 0.020 0.000 0.631 100 A CB -0.220 18.790 19.000 0.017 0.000 0.814 100 A HN 1.377 nan 8.150 nan 0.000 0.446 101 E N 0.458 120.677 120.200 0.031 0.000 2.683 101 E HA 0.530 4.880 4.350 -0.000 0.000 0.224 101 E C -0.432 176.212 176.600 0.074 0.000 1.046 101 E CA -0.258 56.170 56.400 0.048 0.000 0.811 101 E CB 0.307 30.038 29.700 0.051 0.000 1.296 101 E HN 0.335 nan 8.360 nan 0.000 0.421 102 A N 3.802 126.676 122.820 0.090 0.000 2.483 102 A HA 0.344 4.664 4.320 -0.000 0.000 0.238 102 A C 0.204 177.989 177.584 0.335 0.000 1.070 102 A CA 0.015 52.140 52.037 0.146 0.000 0.770 102 A CB 0.351 19.512 19.000 0.269 0.000 1.008 102 A HN 0.726 nan 8.150 nan 0.000 0.497 103 R N 0.846 121.504 120.500 0.264 0.000 2.698 103 R HA 0.658 4.998 4.340 -0.000 0.000 0.275 103 R C -1.783 174.624 176.300 0.179 0.000 1.001 103 R CA -0.640 55.660 56.100 0.334 0.000 0.896 103 R CB 1.352 31.770 30.300 0.196 0.000 1.218 103 R HN 0.679 nan 8.270 nan 0.000 0.462 104 I N 3.477 124.150 120.570 0.170 0.000 2.382 104 I HA 0.321 4.490 4.170 -0.000 0.000 0.286 104 I C -0.763 175.543 176.117 0.315 0.000 1.002 104 I CA -0.936 60.433 61.300 0.115 0.000 1.135 104 I CB 1.765 39.672 38.000 -0.157 0.000 1.288 104 I HN 0.414 nan 8.210 nan 0.000 0.448 105 N N 4.960 123.807 118.700 0.245 0.000 2.419 105 N HA 0.473 5.212 4.740 -0.000 0.000 0.277 105 N C -0.385 175.282 175.510 0.261 0.000 1.006 105 N CA -0.259 52.941 53.050 0.249 0.000 0.923 105 N CB 2.138 40.720 38.487 0.159 0.000 1.140 105 N HN 0.648 nan 8.380 nan 0.000 0.488 106 T N -1.073 113.676 114.554 0.325 0.000 2.901 106 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 106 T C -0.566 174.279 174.700 0.241 0.000 1.084 106 T CA -0.849 61.436 62.100 0.308 0.000 1.008 106 T CB 2.051 71.208 68.868 0.482 0.000 1.170 106 T HN 0.296 nan 8.240 nan 0.000 0.509 107 Q N 0.794 120.676 119.800 0.136 0.000 2.377 107 Q HA 0.616 4.956 4.340 -0.000 0.000 0.271 107 Q C -1.121 174.867 176.000 -0.020 0.000 1.077 107 Q CA -1.008 54.790 55.803 -0.008 0.000 0.820 107 Q CB 2.481 31.178 28.738 -0.067 0.000 1.347 107 Q HN 0.842 nan 8.270 nan 0.000 0.444 108 W N 1.597 122.781 121.300 -0.193 0.000 3.031 108 W HA 0.735 5.394 4.660 -0.002 0.000 0.337 108 W C -2.120 174.198 176.519 -0.335 0.000 1.187 108 W CA -1.059 56.021 57.345 -0.442 0.000 1.166 108 W CB 0.767 29.680 29.460 -0.910 0.000 1.437 108 W HN 0.432 nan 8.180 nan 0.000 0.551 109 L N 4.169 125.425 121.223 0.054 0.000 2.376 109 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 109 L C -0.615 176.279 176.870 0.041 0.000 0.987 109 L CA -0.946 53.921 54.840 0.045 0.000 0.828 109 L CB 1.972 44.004 42.059 -0.045 0.000 1.249 109 L HN 0.311 nan 8.230 nan 0.000 0.409 110 L N 3.608 124.909 121.223 0.130 0.000 2.295 110 L HA 0.525 4.864 4.340 -0.000 0.000 0.281 110 L C -0.687 176.185 176.870 0.003 0.000 1.018 110 L CA 0.247 55.090 54.840 0.005 0.000 0.841 110 L CB 1.330 43.358 42.059 -0.053 0.000 1.218 110 L HN 0.553 nan 8.230 nan 0.000 0.424 111 T N 3.351 117.900 114.554 -0.008 0.000 2.767 111 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 111 T C 0.212 174.913 174.700 0.002 0.000 0.973 111 T CA -0.235 61.858 62.100 -0.012 0.000 0.996 111 T CB 1.181 70.041 68.868 -0.013 0.000 0.927 111 T HN 0.639 nan 8.240 nan 0.000 0.456 112 S N 1.799 117.489 115.700 -0.017 0.000 2.541 112 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 112 S C 0.876 175.474 174.600 -0.003 0.000 1.196 112 S CA -0.890 57.309 58.200 -0.002 0.000 1.062 112 S CB 1.250 64.432 63.200 -0.030 0.000 1.009 112 S HN 0.907 nan 8.310 nan 0.000 0.502 113 G N 2.162 110.977 108.800 0.025 0.000 2.340 113 G HA2 0.423 4.383 3.960 -0.000 0.000 0.245 113 G HA3 0.423 4.383 3.960 -0.000 0.000 0.245 113 G C 0.125 175.011 174.900 -0.024 0.000 1.294 113 G CA -0.125 44.977 45.100 0.002 0.000 0.896 113 G HN 0.723 nan 8.290 nan 0.000 0.522 114 T N -1.201 113.332 114.554 -0.035 0.000 2.865 114 T HA 0.711 5.061 4.350 -0.000 0.000 0.294 114 T C 0.456 175.136 174.700 -0.033 0.000 1.119 114 T CA -0.169 61.902 62.100 -0.047 0.000 1.007 114 T CB 1.390 70.212 68.868 -0.076 0.000 1.225 114 T HN 0.859 nan 8.240 nan 0.000 0.515 115 T N -0.449 114.089 114.554 -0.027 0.000 2.748 115 T HA 0.203 4.553 4.350 -0.000 0.000 0.304 115 T C 1.482 176.184 174.700 0.003 0.000 1.041 115 T CA 0.044 62.138 62.100 -0.009 0.000 1.033 115 T CB 0.577 69.446 68.868 0.001 0.000 0.995 115 T HN 0.885 nan 8.240 nan 0.000 0.536 116 E N 1.266 121.476 120.200 0.015 0.000 2.077 116 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 116 E C 2.164 178.800 176.600 0.061 0.000 0.989 116 E CA 1.668 58.087 56.400 0.031 0.000 0.800 116 E CB -1.101 28.615 29.700 0.027 0.000 0.746 116 E HN 0.812 nan 8.360 nan 0.000 0.452 117 A N 1.241 124.101 122.820 0.067 0.000 2.067 117 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 117 A C 1.663 179.362 177.584 0.191 0.000 1.158 117 A CA 1.254 53.361 52.037 0.117 0.000 0.661 117 A CB -0.287 18.768 19.000 0.091 0.000 0.801 117 A HN 0.206 nan 8.150 nan 0.000 0.452 118 N N -0.442 118.309 118.700 0.085 0.000 2.235 118 N HA 0.248 4.988 4.740 -0.000 0.000 0.209 118 N C 1.307 176.710 175.510 -0.178 0.000 1.122 118 N CA 0.728 53.757 53.050 -0.035 0.000 0.845 118 N CB 0.264 38.694 38.487 -0.096 0.000 1.004 118 N HN 0.413 nan 8.380 nan 0.000 0.499 119 A N 1.081 123.891 122.820 -0.018 0.000 2.019 119 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 119 A C 1.898 179.460 177.584 -0.037 0.000 1.164 119 A CA 0.720 52.737 52.037 -0.033 0.000 0.644 119 A CB -0.874 18.144 19.000 0.031 0.000 0.805 119 A HN 0.626 nan 8.150 nan 0.000 0.449 120 W N 1.264 122.561 121.300 -0.006 0.000 2.421 120 W HA -0.123 4.534 4.660 -0.005 0.000 0.270 120 W C 0.826 177.339 176.519 -0.009 0.000 1.233 120 W CA 1.244 58.584 57.345 -0.008 0.000 1.226 120 W CB -0.513 28.941 29.460 -0.009 0.000 1.121 120 W HN 0.511 nan 8.180 nan 0.000 0.579 121 K N 1.329 121.141 120.400 -0.980 0.000 2.593 121 K HA 0.254 4.574 4.320 -0.000 0.000 0.208 121 K C 1.266 177.592 176.600 -0.457 0.000 1.051 121 K CA 0.586 56.311 56.287 -0.937 0.000 1.111 121 K CB -0.041 31.537 32.500 -1.537 0.000 0.849 121 K HN -0.024 nan 8.250 nan 0.000 0.479 122 S N -0.349 115.184 115.700 -0.279 0.000 2.496 122 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 122 S C 0.432 174.969 174.600 -0.105 0.000 0.996 122 S CA 0.012 58.114 58.200 -0.165 0.000 0.927 122 S CB -0.080 63.057 63.200 -0.105 0.000 0.774 122 S HN 0.199 nan 8.310 nan 0.000 0.524 123 T N 2.614 117.114 114.554 -0.091 0.000 2.847 123 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 123 T C -0.620 174.058 174.700 -0.036 0.000 0.998 123 T CA -0.577 61.495 62.100 -0.047 0.000 0.967 123 T CB 1.369 70.216 68.868 -0.034 0.000 0.954 123 T HN 0.185 nan 8.240 nan 0.000 0.441 124 L N 2.851 124.078 121.223 0.007 0.000 2.375 124 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 124 L C 0.029 176.894 176.870 -0.007 0.000 1.107 124 L CA -0.833 54.029 54.840 0.037 0.000 0.806 124 L CB 1.265 43.416 42.059 0.154 0.000 1.146 124 L HN 0.331 nan 8.230 nan 0.000 0.447 125 V N 1.589 121.360 119.914 -0.237 0.000 2.735 125 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 125 V C -0.146 175.322 176.094 -1.044 0.000 1.061 125 V CA 0.166 62.138 62.300 -0.546 0.000 0.913 125 V CB 1.768 33.402 31.823 -0.315 0.000 1.005 125 V HN 0.864 nan 8.190 nan 0.000 0.428 126 G N 3.893 111.606 108.800 -1.811 0.000 2.634 126 G HA2 0.679 4.639 3.960 -0.000 0.000 0.309 126 G HA3 0.679 4.639 3.960 -0.000 0.000 0.309 126 G C -1.632 172.496 174.900 -1.287 0.000 1.299 126 G CA -0.223 43.882 45.100 -1.659 0.000 0.798 126 G HN 1.524 nan 8.290 nan 0.000 0.490 127 H N -1.342 117.345 119.070 -0.639 0.000 2.947 127 H HA 0.746 5.302 4.556 -0.000 0.000 0.354 127 H C -2.001 173.438 175.328 0.186 0.000 1.085 127 H CA -0.963 54.977 56.048 -0.180 0.000 1.253 127 H CB 2.406 32.101 29.762 -0.112 0.000 1.757 127 H HN 0.277 nan 8.280 nan 0.000 0.523 128 D N 1.651 122.299 120.400 0.412 0.000 2.646 128 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 128 D C -0.665 175.753 176.300 0.198 0.000 1.099 128 D CA -0.464 53.706 54.000 0.283 0.000 0.849 128 D CB 2.492 43.513 40.800 0.367 0.000 1.448 128 D HN 0.595 nan 8.370 nan 0.000 0.489 129 T N 1.453 116.027 114.554 0.033 0.000 2.807 129 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 129 T C -1.148 173.551 174.700 -0.002 0.000 0.993 129 T CA -0.465 61.709 62.100 0.124 0.000 0.970 129 T CB 0.089 69.055 68.868 0.164 0.000 0.950 129 T HN 0.113 nan 8.240 nan 0.000 0.441 130 F N 2.799 122.924 119.950 0.292 0.000 2.480 130 F HA 0.649 5.175 4.527 -0.001 0.000 0.329 130 F C 1.017 177.138 175.800 0.535 0.000 1.091 130 F CA -0.624 57.612 58.000 0.393 0.000 0.972 130 F CB 2.426 41.638 39.000 0.353 0.000 1.150 130 F HN 0.635 nan 8.300 nan 0.000 0.467 131 T N -1.834 113.168 114.554 0.747 0.000 2.838 131 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 131 T C 0.022 174.967 174.700 0.410 0.000 1.113 131 T CA -1.025 61.440 62.100 0.607 0.000 1.008 131 T CB 1.971 71.033 68.868 0.324 0.000 1.259 131 T HN 0.596 nan 8.240 nan 0.000 0.520 132 K N 0.396 120.790 120.400 -0.009 0.000 2.417 132 K HA 0.306 4.625 4.320 -0.000 0.000 0.196 132 K C -0.044 176.608 176.600 0.088 0.000 1.023 132 K CA -0.122 56.065 56.287 -0.167 0.000 1.122 132 K CB 0.206 32.406 32.500 -0.499 0.000 0.850 132 K HN 0.366 nan 8.250 nan 0.000 0.521 133 V N 2.501 122.495 119.914 0.133 0.000 2.455 133 V HA 0.050 4.170 4.120 -0.000 0.000 0.273 133 V C 0.338 176.367 176.094 -0.110 0.000 1.045 133 V CA -0.439 61.883 62.300 0.036 0.000 0.976 133 V CB 0.780 32.619 31.823 0.026 0.000 0.993 133 V HN 0.133 nan 8.190 nan 0.000 0.475 134 K N 6.070 126.287 120.400 -0.305 0.000 2.298 134 K HA 0.342 4.661 4.320 -0.000 0.000 0.280 134 K C -1.896 174.420 176.600 -0.472 0.000 1.032 134 K CA -1.200 54.613 56.287 -0.791 0.000 0.958 134 K CB 0.672 32.873 32.500 -0.498 0.000 0.978 134 K HN 0.494 nan 8.250 nan 0.000 0.472 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 62.959 63.100 -0.236 0.000 0.800 135 P CB 0.000 31.594 31.700 -0.177 0.000 0.726