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 1swd_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 3.963 3.960 0.006 0.000 0.244 16 G C 0.000 174.804 174.900 -0.159 0.000 0.946 16 G CA 0.000 45.040 45.100 -0.101 0.000 0.502 17 I N 2.335 122.640 120.570 -0.442 0.000 2.439 17 I HA 0.044 4.217 4.170 0.006 0.000 0.251 17 I C 1.241 177.341 176.117 -0.028 0.000 1.139 17 I CA 0.920 62.037 61.300 -0.305 0.000 1.438 17 I CB -0.154 37.455 38.000 -0.653 0.000 1.085 17 I HN 0.017 nan 8.210 nan 0.000 0.427 18 T N 1.338 115.782 114.554 -0.183 0.000 2.940 18 T HA 0.440 4.794 4.350 0.006 0.000 0.309 18 T C 0.321 174.920 174.700 -0.170 0.000 1.056 18 T CA 0.698 62.691 62.100 -0.177 0.000 1.137 18 T CB 0.884 69.646 68.868 -0.178 0.000 0.976 18 T HN 0.650 nan 8.240 nan 0.000 0.547 19 G N 1.915 110.576 108.800 -0.231 0.000 2.315 19 G HA2 0.169 4.132 3.960 0.006 0.000 0.296 19 G HA3 0.169 4.132 3.960 0.006 0.000 0.296 19 G C -0.838 173.796 174.900 -0.443 0.000 1.289 19 G CA -0.910 43.987 45.100 -0.338 0.000 0.996 19 G HN 0.752 nan 8.290 nan 0.000 0.487 20 T N 0.556 114.778 114.554 -0.554 0.000 2.794 20 T HA 0.641 4.995 4.350 0.006 0.000 0.280 20 T C -1.025 173.154 174.700 -0.868 0.000 0.987 20 T CA 0.182 61.940 62.100 -0.571 0.000 0.993 20 T CB 1.003 69.621 68.868 -0.417 0.000 0.939 20 T HN 0.505 nan 8.240 nan 0.000 0.449 21 W N 1.793 122.681 121.300 -0.687 0.000 2.864 21 W HA 0.663 5.330 4.660 0.012 0.000 0.343 21 W C -1.247 174.939 176.519 -0.555 0.000 1.109 21 W CA -0.929 56.128 57.345 -0.481 0.000 1.192 21 W CB 1.255 30.666 29.460 -0.082 0.000 1.426 21 W HN 0.581 nan 8.180 nan 0.000 0.529 22 Y N 1.498 122.134 120.300 0.561 0.000 2.545 22 Y HA 0.471 5.025 4.550 0.007 0.000 0.348 22 Y C 0.134 176.249 175.900 0.359 0.000 1.002 22 Y CA -1.459 56.877 58.100 0.393 0.000 1.039 22 Y CB 1.304 39.879 38.460 0.192 0.000 1.271 22 Y HN 0.420 nan 8.280 nan 0.000 0.467 23 N N 0.117 118.979 118.700 0.271 0.000 2.531 23 N HA 0.139 4.882 4.740 0.006 0.000 0.290 23 N C 0.814 176.363 175.510 0.065 0.000 1.257 23 N CA -0.919 52.097 53.050 -0.056 0.000 0.863 23 N CB 0.609 38.822 38.487 -0.457 0.000 1.320 23 N HN 0.765 nan 8.380 nan 0.000 0.538 24 Q N 0.095 119.908 119.800 0.022 0.000 2.197 24 Q HA -0.201 4.142 4.340 0.006 0.000 0.211 24 Q C 0.761 176.787 176.000 0.044 0.000 0.993 24 Q CA 1.895 57.721 55.803 0.039 0.000 0.883 24 Q CB -0.636 28.120 28.738 0.029 0.000 0.916 24 Q HN 0.759 nan 8.270 nan 0.000 0.418 25 L N -0.430 120.822 121.223 0.047 0.000 2.492 25 L HA 0.207 4.551 4.340 0.006 0.000 0.223 25 L C 1.528 178.442 176.870 0.073 0.000 1.132 25 L CA 0.519 55.394 54.840 0.058 0.000 0.850 25 L CB -0.080 42.020 42.059 0.067 0.000 0.966 25 L HN 0.532 nan 8.230 nan 0.000 0.454 26 G N -0.726 108.132 108.800 0.097 0.000 2.141 26 G HA2 -0.258 3.706 3.960 0.006 0.000 0.242 26 G HA3 -0.258 3.706 3.960 0.006 0.000 0.242 26 G C 0.319 175.313 174.900 0.156 0.000 0.982 26 G CA 0.187 45.357 45.100 0.117 0.000 0.662 26 G HN 0.282 nan 8.290 nan 0.000 0.527 27 S N 0.216 116.015 115.700 0.165 0.000 2.600 27 S HA 0.608 5.082 4.470 0.006 0.000 0.265 27 S C 0.508 175.189 174.600 0.135 0.000 1.325 27 S CA 0.624 58.907 58.200 0.138 0.000 1.002 27 S CB 1.262 64.577 63.200 0.191 0.000 0.921 27 S HN 0.486 nan 8.310 nan 0.000 0.554 28 T N 2.428 116.966 114.554 -0.026 0.000 2.829 28 T HA 0.568 4.921 4.350 0.006 0.000 0.280 28 T C -1.061 173.477 174.700 -0.270 0.000 0.999 28 T CA -0.394 61.681 62.100 -0.041 0.000 0.983 28 T CB 0.710 69.601 68.868 0.039 0.000 0.968 28 T HN 0.486 nan 8.240 nan 0.000 0.446 29 F N 3.563 123.284 119.950 -0.383 0.000 2.745 29 F HA 0.636 5.166 4.527 0.005 0.000 0.343 29 F C -1.882 173.737 175.800 -0.303 0.000 1.196 29 F CA -1.433 56.296 58.000 -0.451 0.000 1.021 29 F CB 0.373 39.035 39.000 -0.564 0.000 1.297 29 F HN 0.357 nan 8.300 nan 0.000 0.486 30 I N 7.489 127.834 120.570 -0.374 0.000 2.282 30 I HA 0.344 4.518 4.170 0.006 0.000 0.290 30 I C -0.245 175.569 176.117 -0.505 0.000 1.090 30 I CA -0.654 60.398 61.300 -0.415 0.000 1.231 30 I CB 0.815 38.674 38.000 -0.235 0.000 1.434 30 I HN 0.477 nan 8.210 nan 0.000 0.487 31 V N 1.894 121.369 119.914 -0.731 0.000 2.834 31 V HA 0.744 4.868 4.120 0.006 0.000 0.313 31 V C 0.180 176.053 176.094 -0.369 0.000 1.060 31 V CA -0.513 61.411 62.300 -0.627 0.000 0.989 31 V CB 1.591 32.916 31.823 -0.830 0.000 1.041 31 V HN 0.655 nan 8.190 nan 0.000 0.459 32 T N 1.644 116.031 114.554 -0.278 0.000 2.881 32 T HA 0.694 5.048 4.350 0.006 0.000 0.290 32 T C -0.418 174.176 174.700 -0.177 0.000 1.000 32 T CA 0.071 62.050 62.100 -0.200 0.000 0.978 32 T CB 1.143 69.928 68.868 -0.137 0.000 0.997 32 T HN 1.444 nan 8.240 nan 0.000 0.443 33 A N 3.850 126.548 122.820 -0.204 0.000 2.294 33 A HA 0.716 5.039 4.320 0.006 0.000 0.316 33 A C 0.857 178.453 177.584 0.020 0.000 1.359 33 A CA -0.285 51.639 52.037 -0.188 0.000 0.956 33 A CB -0.061 18.575 19.000 -0.607 0.000 1.155 33 A HN 1.056 nan 8.150 nan 0.000 0.544 34 G N 0.498 109.374 108.800 0.127 0.000 2.580 34 G HA2 0.481 4.444 3.960 0.006 0.000 0.278 34 G HA3 0.481 4.444 3.960 0.006 0.000 0.278 34 G C 1.147 176.132 174.900 0.142 0.000 1.212 34 G CA 0.075 45.233 45.100 0.097 0.000 0.939 34 G HN 1.186 nan 8.290 nan 0.000 0.513 35 A N -0.005 122.855 122.820 0.067 0.000 1.859 35 A HA -0.137 4.186 4.320 0.006 0.000 0.218 35 A C 1.509 179.091 177.584 -0.004 0.000 1.209 35 A CA 2.160 54.220 52.037 0.038 0.000 0.639 35 A CB -0.592 18.416 19.000 0.013 0.000 0.835 35 A HN 0.541 nan 8.150 nan 0.000 0.450 36 D N -1.333 119.053 120.400 -0.023 0.000 2.767 36 D HA 0.426 5.070 4.640 0.006 0.000 0.241 36 D C 0.938 177.153 176.300 -0.142 0.000 1.187 36 D CA 0.870 54.824 54.000 -0.077 0.000 0.999 36 D CB -0.731 40.038 40.800 -0.051 0.000 1.042 36 D HN 0.633 nan 8.370 nan 0.000 0.510 37 G N 1.578 110.191 108.800 -0.311 0.000 2.212 37 G HA2 -0.248 3.716 3.960 0.006 0.000 0.267 37 G HA3 -0.248 3.716 3.960 0.006 0.000 0.267 37 G C 0.539 175.332 174.900 -0.177 0.000 1.002 37 G CA 0.298 44.977 45.100 -0.701 0.000 0.729 37 G HN 0.735 nan 8.290 nan 0.000 0.517 38 A N -0.539 122.315 122.820 0.057 0.000 2.363 38 A HA 0.737 5.061 4.320 0.006 0.000 0.270 38 A C -0.161 177.553 177.584 0.216 0.000 1.121 38 A CA -0.198 51.913 52.037 0.123 0.000 0.800 38 A CB 0.891 19.929 19.000 0.063 0.000 1.052 38 A HN 0.789 nan 8.150 nan 0.000 0.493 39 L N 2.780 124.098 121.223 0.159 0.000 2.325 39 L HA 0.660 5.004 4.340 0.006 0.000 0.281 39 L C 0.513 177.393 176.870 0.016 0.000 1.004 39 L CA 0.380 55.263 54.840 0.073 0.000 0.823 39 L CB 1.531 43.658 42.059 0.114 0.000 1.236 39 L HN 0.945 nan 8.230 nan 0.000 0.415 40 T N 0.291 114.814 114.554 -0.052 0.000 2.896 40 T HA 1.004 5.358 4.350 0.006 0.000 0.297 40 T C -0.228 174.403 174.700 -0.115 0.000 1.108 40 T CA -0.187 61.882 62.100 -0.051 0.000 1.004 40 T CB 2.359 71.209 68.868 -0.029 0.000 1.159 40 T HN 0.976 nan 8.240 nan 0.000 0.499 41 G N 0.737 109.486 108.800 -0.085 0.000 2.351 41 G HA2 0.495 4.459 3.960 0.006 0.000 0.279 41 G HA3 0.495 4.459 3.960 0.006 0.000 0.279 41 G C -0.759 174.120 174.900 -0.036 0.000 1.297 41 G CA -0.140 44.896 45.100 -0.106 0.000 0.886 41 G HN 1.505 nan 8.290 nan 0.000 0.493 42 T N -2.360 112.177 114.554 -0.029 0.000 2.912 42 T HA 0.705 5.059 4.350 0.006 0.000 0.288 42 T C -1.275 173.516 174.700 0.152 0.000 1.030 42 T CA -0.614 61.524 62.100 0.064 0.000 1.020 42 T CB 2.464 71.356 68.868 0.040 0.000 1.056 42 T HN 1.013 nan 8.240 nan 0.000 0.480 43 Y N 0.523 120.909 120.300 0.144 0.000 2.409 43 Y HA 0.468 5.023 4.550 0.007 0.000 0.343 43 Y C -0.613 175.503 175.900 0.360 0.000 0.973 43 Y CA -0.853 57.388 58.100 0.234 0.000 1.064 43 Y CB 1.762 40.356 38.460 0.225 0.000 1.207 43 Y HN 0.767 nan 8.280 nan 0.000 0.452 44 E N 4.007 124.231 120.200 0.040 0.000 2.182 44 E HA 0.343 4.696 4.350 0.006 0.000 0.258 44 E C -1.106 175.608 176.600 0.191 0.000 0.879 44 E CA -0.766 55.761 56.400 0.213 0.000 0.754 44 E CB 1.458 31.223 29.700 0.108 0.000 1.162 44 E HN 0.549 nan 8.360 nan 0.000 0.419 45 S N 1.101 117.071 115.700 0.448 0.000 2.565 45 S HA 0.528 5.001 4.470 0.006 0.000 0.290 45 S C 0.743 175.452 174.600 0.182 0.000 1.150 45 S CA -0.463 57.957 58.200 0.368 0.000 1.058 45 S CB 1.809 65.237 63.200 0.381 0.000 1.032 45 S HN 0.533 nan 8.310 nan 0.000 0.510 46 A N 2.303 125.203 122.820 0.133 0.000 2.208 46 A HA 0.459 4.782 4.320 0.006 0.000 0.209 46 A C 0.916 178.519 177.584 0.032 0.000 1.161 46 A CA 0.730 52.815 52.037 0.079 0.000 0.782 46 A CB -0.859 18.186 19.000 0.075 0.000 0.816 46 A HN 1.560 nan 8.150 nan 0.000 0.477 47 V N -5.877 114.033 119.914 -0.006 0.000 3.167 47 V HA 0.903 5.027 4.120 0.006 0.000 0.310 47 V C 0.410 176.401 176.094 -0.171 0.000 1.207 47 V CA -0.575 61.684 62.300 -0.069 0.000 1.059 47 V CB 0.634 32.417 31.823 -0.067 0.000 1.079 47 V HN 1.820 nan 8.190 nan 0.000 0.446 48 G N 1.206 109.898 108.800 -0.179 0.000 2.877 48 G HA2 -0.236 3.727 3.960 0.006 0.000 0.279 48 G HA3 -0.236 3.727 3.960 0.006 0.000 0.279 48 G C -0.126 174.641 174.900 -0.221 0.000 1.431 48 G CA 0.204 45.153 45.100 -0.252 0.000 0.883 48 G HN 1.848 nan 8.290 nan 0.000 0.547 49 N N 1.122 119.686 118.700 -0.226 0.000 2.526 49 N HA 0.450 5.194 4.740 0.006 0.000 0.302 49 N C 0.192 175.626 175.510 -0.127 0.000 1.232 49 N CA 1.371 54.337 53.050 -0.140 0.000 1.127 49 N CB -1.006 37.408 38.487 -0.122 0.000 1.476 49 N HN 1.764 nan 8.380 nan 0.000 0.498 50 A N 2.026 124.822 122.820 -0.040 0.000 2.547 50 A HA 0.353 4.676 4.320 0.006 0.000 0.300 50 A C -1.004 176.715 177.584 0.224 0.000 1.061 50 A CA -0.942 51.174 52.037 0.131 0.000 0.808 50 A CB 0.917 19.848 19.000 -0.115 0.000 1.304 50 A HN 0.487 nan 8.150 nan 0.000 0.393 51 E N 2.399 122.791 120.200 0.320 0.000 2.248 51 E HA 0.743 5.096 4.350 0.006 0.000 0.267 51 E C -0.061 176.671 176.600 0.220 0.000 0.877 51 E CA 0.227 56.758 56.400 0.217 0.000 0.759 51 E CB 1.732 31.509 29.700 0.127 0.000 1.182 51 E HN 1.503 nan 8.360 nan 0.000 0.418 52 S N 1.481 117.283 115.700 0.170 0.000 3.833 52 S HA -0.175 4.298 4.470 0.006 0.000 0.638 52 S C -0.472 174.191 174.600 0.105 0.000 1.967 52 S CA 0.085 58.348 58.200 0.105 0.000 2.145 52 S CB -0.247 63.007 63.200 0.090 0.000 0.329 52 S HN 0.732 nan 8.310 nan 0.000 1.786 53 R N 0.281 120.780 120.500 -0.001 0.000 2.390 53 R HA 0.540 4.883 4.340 0.006 0.000 0.291 53 R C -1.089 175.079 176.300 -0.220 0.000 1.070 53 R CA 0.081 56.194 56.100 0.022 0.000 1.014 53 R CB 0.471 30.787 30.300 0.026 0.000 1.007 53 R HN 0.441 nan 8.270 nan 0.000 0.466 54 Y N 0.323 120.731 120.300 0.180 0.000 2.536 54 Y HA 0.292 4.846 4.550 0.006 0.000 0.347 54 Y C -0.070 175.855 175.900 0.042 0.000 1.000 54 Y CA -1.031 57.124 58.100 0.093 0.000 1.051 54 Y CB 1.630 40.113 38.460 0.038 0.000 1.259 54 Y HN 0.172 nan 8.280 nan 0.000 0.468 55 V N 4.626 124.627 119.914 0.145 0.000 2.508 55 V HA 0.223 4.346 4.120 0.006 0.000 0.281 55 V C -0.239 175.895 176.094 0.065 0.000 1.041 55 V CA -0.359 61.985 62.300 0.073 0.000 1.016 55 V CB 0.307 32.150 31.823 0.035 0.000 0.984 55 V HN 0.562 nan 8.190 nan 0.000 0.478 56 L N 3.590 124.858 121.223 0.075 0.000 2.330 56 L HA 1.002 5.345 4.340 0.006 0.000 0.271 56 L C -0.258 176.661 176.870 0.083 0.000 1.013 56 L CA -0.013 54.889 54.840 0.104 0.000 0.816 56 L CB 2.195 44.337 42.059 0.139 0.000 1.287 56 L HN 0.519 nan 8.230 nan 0.000 0.435 57 T N 0.641 115.271 114.554 0.126 0.000 2.900 57 T HA 0.894 5.248 4.350 0.006 0.000 0.303 57 T C -0.392 174.425 174.700 0.196 0.000 1.142 57 T CA 0.130 62.300 62.100 0.116 0.000 1.007 57 T CB 1.558 70.469 68.868 0.071 0.000 1.156 57 T HN 1.253 nan 8.240 nan 0.000 0.490 58 G N 2.442 111.356 108.800 0.189 0.000 2.677 58 G HA2 0.719 4.682 3.960 0.006 0.000 0.283 58 G HA3 0.719 4.682 3.960 0.006 0.000 0.283 58 G C -1.858 173.156 174.900 0.189 0.000 1.221 58 G CA -0.705 44.536 45.100 0.236 0.000 0.851 58 G HN 0.731 nan 8.290 nan 0.000 0.504 59 R N -1.243 119.389 120.500 0.220 0.000 2.710 59 R HA 0.560 4.903 4.340 0.006 0.000 0.270 59 R C -1.734 174.729 176.300 0.271 0.000 1.021 59 R CA -0.622 55.590 56.100 0.186 0.000 0.889 59 R CB 1.570 31.922 30.300 0.087 0.000 1.243 59 R HN 0.930 nan 8.270 nan 0.000 0.464 60 Y N -2.162 118.173 120.300 0.057 0.000 2.625 60 Y HA 0.474 5.029 4.550 0.008 0.000 0.338 60 Y C -0.983 174.940 175.900 0.039 0.000 1.123 60 Y CA -1.470 56.663 58.100 0.055 0.000 1.046 60 Y CB 1.120 39.599 38.460 0.032 0.000 1.299 60 Y HN 0.430 nan 8.280 nan 0.000 0.464 61 D N 1.163 121.604 120.400 0.068 0.000 2.336 61 D HA 0.177 4.820 4.640 0.006 0.000 0.249 61 D C 0.589 176.853 176.300 -0.060 0.000 1.213 61 D CA 0.372 54.348 54.000 -0.039 0.000 0.870 61 D CB 1.126 41.961 40.800 0.059 0.000 1.076 61 D HN 0.686 nan 8.370 nan 0.000 0.483 62 S N 2.324 117.845 115.700 -0.298 0.000 2.558 62 S HA 0.208 4.681 4.470 0.006 0.000 0.217 62 S C 0.947 175.539 174.600 -0.014 0.000 0.975 62 S CA -0.068 57.999 58.200 -0.221 0.000 0.912 62 S CB 0.420 63.398 63.200 -0.369 0.000 0.776 62 S HN 0.448 nan 8.310 nan 0.000 0.526 63 A N 2.619 125.434 122.820 -0.009 0.000 3.297 63 A HA 0.574 4.897 4.320 0.006 0.000 0.304 63 A C -2.376 175.233 177.584 0.042 0.000 0.963 63 A CA -1.260 50.789 52.037 0.020 0.000 0.935 63 A CB 0.286 19.284 19.000 -0.002 0.000 1.093 63 A HN 0.385 nan 8.150 nan 0.000 0.480 64 P HA 0.479 nan 4.420 nan 0.000 0.286 64 P C 0.207 177.548 177.300 0.068 0.000 1.293 64 P CA -0.115 63.034 63.100 0.083 0.000 0.770 64 P CB 0.778 32.553 31.700 0.125 0.000 1.206 65 A N -0.193 122.666 122.820 0.066 0.000 2.322 65 A HA 0.408 4.731 4.320 0.006 0.000 0.269 65 A C 1.340 178.958 177.584 0.056 0.000 1.094 65 A CA 0.037 52.105 52.037 0.053 0.000 0.807 65 A CB -0.343 18.684 19.000 0.046 0.000 1.047 65 A HN 0.604 nan 8.150 nan 0.000 0.487 66 T N -1.112 113.470 114.554 0.046 0.000 3.043 66 T HA -0.041 4.313 4.350 0.006 0.000 0.263 66 T C 0.700 175.424 174.700 0.040 0.000 1.094 66 T CA 0.967 63.094 62.100 0.044 0.000 1.127 66 T CB -0.398 68.491 68.868 0.036 0.000 0.905 66 T HN 0.749 nan 8.240 nan 0.000 0.490 67 D N 1.763 122.184 120.400 0.036 0.000 2.379 67 D HA 0.194 4.838 4.640 0.006 0.000 0.243 67 D C 1.605 177.924 176.300 0.032 0.000 1.088 67 D CA 0.542 54.560 54.000 0.031 0.000 0.925 67 D CB -1.094 39.723 40.800 0.028 0.000 0.888 67 D HN 0.567 nan 8.370 nan 0.000 0.529 68 G N -0.945 107.878 108.800 0.038 0.000 2.176 68 G HA2 -0.280 3.683 3.960 0.006 0.000 0.253 68 G HA3 -0.280 3.683 3.960 0.006 0.000 0.253 68 G C 0.363 175.286 174.900 0.038 0.000 0.979 68 G CA 0.199 45.321 45.100 0.036 0.000 0.641 68 G HN 0.456 nan 8.290 nan 0.000 0.530 69 S N 0.414 116.141 115.700 0.045 0.000 2.585 69 S HA 0.595 5.068 4.470 0.006 0.000 0.273 69 S C 1.132 175.772 174.600 0.067 0.000 1.339 69 S CA 0.079 58.309 58.200 0.050 0.000 1.028 69 S CB 1.526 64.756 63.200 0.050 0.000 0.906 69 S HN 1.190 nan 8.310 nan 0.000 0.528 70 G N 0.623 109.465 108.800 0.069 0.000 2.563 70 G HA2 0.464 4.428 3.960 0.006 0.000 0.283 70 G HA3 0.464 4.428 3.960 0.006 0.000 0.283 70 G C -0.793 174.194 174.900 0.145 0.000 1.309 70 G CA -0.559 44.596 45.100 0.093 0.000 1.022 70 G HN 0.586 nan 8.290 nan 0.000 0.501 71 T N 0.734 115.420 114.554 0.219 0.000 2.770 71 T HA 0.557 4.910 4.350 0.006 0.000 0.297 71 T C 0.440 175.275 174.700 0.226 0.000 0.997 71 T CA -0.067 62.182 62.100 0.248 0.000 0.949 71 T CB 1.099 70.167 68.868 0.335 0.000 0.941 71 T HN 0.798 nan 8.240 nan 0.000 0.457 72 A N 4.353 127.278 122.820 0.176 0.000 2.488 72 A HA 0.592 4.915 4.320 0.006 0.000 0.249 72 A C -0.153 177.548 177.584 0.194 0.000 1.083 72 A CA -0.150 51.980 52.037 0.156 0.000 0.768 72 A CB -0.484 18.582 19.000 0.110 0.000 1.017 72 A HN 0.737 nan 8.150 nan 0.000 0.496 73 L N 0.059 121.403 121.223 0.202 0.000 2.510 73 L HA 1.064 5.407 4.340 0.006 0.000 0.252 73 L C -0.003 177.002 176.870 0.224 0.000 1.091 73 L CA -0.344 54.646 54.840 0.249 0.000 0.888 73 L CB 0.810 43.048 42.059 0.299 0.000 1.507 73 L HN 1.156 nan 8.230 nan 0.000 0.407 74 G N -1.653 107.315 108.800 0.279 0.000 2.667 74 G HA2 0.607 4.570 3.960 0.006 0.000 0.294 74 G HA3 0.607 4.570 3.960 0.006 0.000 0.294 74 G C -2.483 172.647 174.900 0.384 0.000 1.467 74 G CA -0.175 45.060 45.100 0.225 0.000 0.852 74 G HN 1.294 nan 8.290 nan 0.000 0.521 75 W N -0.293 121.081 121.300 0.124 0.000 3.047 75 W HA 0.836 5.499 4.660 0.005 0.000 0.341 75 W C -0.836 175.776 176.519 0.156 0.000 1.225 75 W CA -1.273 56.133 57.345 0.101 0.000 1.150 75 W CB 1.213 30.699 29.460 0.043 0.000 1.470 75 W HN 0.585 nan 8.180 nan 0.000 0.578 76 T N 1.569 116.301 114.554 0.297 0.000 2.887 76 T HA 0.624 4.978 4.350 0.006 0.000 0.288 76 T C -1.371 173.416 174.700 0.145 0.000 1.021 76 T CA -0.661 61.516 62.100 0.129 0.000 1.000 76 T CB 1.837 70.727 68.868 0.038 0.000 1.034 76 T HN 0.418 nan 8.240 nan 0.000 0.467 77 V N 1.971 121.853 119.914 -0.054 0.000 2.443 77 V HA 0.691 4.814 4.120 0.006 0.000 0.293 77 V C -0.023 175.694 176.094 -0.629 0.000 1.021 77 V CA -1.067 60.998 62.300 -0.392 0.000 0.848 77 V CB 1.431 32.758 31.823 -0.826 0.000 0.998 77 V HN 1.112 nan 8.190 nan 0.000 0.424 78 A N 4.147 126.717 122.820 -0.416 0.000 2.309 78 A HA 0.510 4.833 4.320 0.006 0.000 0.290 78 A C -0.401 176.958 177.584 -0.375 0.000 1.206 78 A CA -0.352 51.494 52.037 -0.318 0.000 0.850 78 A CB 0.057 18.997 19.000 -0.100 0.000 1.118 78 A HN 0.935 nan 8.150 nan 0.000 0.523 79 W N 3.054 124.268 121.300 -0.143 0.000 1.564 79 W HA 0.270 4.934 4.660 0.006 0.000 0.448 79 W C 0.866 177.370 176.519 -0.024 0.000 0.601 79 W CA 0.060 57.193 57.345 -0.353 0.000 2.326 79 W CB 0.161 29.372 29.460 -0.414 0.000 1.355 79 W HN 0.581 nan 8.180 nan 0.000 0.382 80 K N 2.703 123.292 120.400 0.314 0.000 2.427 80 K HA 0.266 4.590 4.320 0.006 0.000 0.252 80 K C -0.515 176.273 176.600 0.313 0.000 0.931 80 K CA -0.477 55.994 56.287 0.307 0.000 0.793 80 K CB 1.176 33.740 32.500 0.106 0.000 1.211 80 K HN 0.218 nan 8.250 nan 0.000 0.426 81 N N 1.593 120.388 118.700 0.158 0.000 3.479 81 N HA 0.215 4.959 4.740 0.006 0.000 0.336 81 N C -0.044 175.336 175.510 -0.216 0.000 1.623 81 N CA -0.597 52.380 53.050 -0.122 0.000 0.759 81 N CB -0.097 38.130 38.487 -0.433 0.000 2.016 81 N HN 0.396 nan 8.380 nan 0.000 0.637 82 N N -1.355 117.051 118.700 -0.489 0.000 2.494 82 N HA 0.035 4.779 4.740 0.006 0.000 0.182 82 N C -0.019 175.105 175.510 -0.643 0.000 1.076 82 N CA 0.824 53.486 53.050 -0.647 0.000 0.908 82 N CB -0.167 37.744 38.487 -0.960 0.000 0.967 82 N HN 0.467 nan 8.380 nan 0.000 0.449 83 Y N -0.639 119.648 120.300 -0.022 0.000 2.467 83 Y HA 0.403 4.957 4.550 0.006 0.000 0.259 83 Y C 0.518 176.436 175.900 0.028 0.000 1.084 83 Y CA -0.251 57.848 58.100 -0.002 0.000 1.275 83 Y CB 0.681 39.132 38.460 -0.016 0.000 1.208 83 Y HN -0.220 nan 8.280 nan 0.000 0.511 84 R N 0.009 120.599 120.500 0.149 0.000 2.629 84 R HA 0.415 4.759 4.340 0.006 0.000 0.266 84 R C -1.873 174.516 176.300 0.149 0.000 1.051 84 R CA -0.562 55.632 56.100 0.156 0.000 0.895 84 R CB 1.140 31.572 30.300 0.220 0.000 1.246 84 R HN -0.140 nan 8.270 nan 0.000 0.459 85 N N 0.903 119.620 118.700 0.029 0.000 2.577 85 N HA 0.360 5.104 4.740 0.006 0.000 0.275 85 N C -0.662 174.696 175.510 -0.253 0.000 1.091 85 N CA -0.223 52.755 53.050 -0.119 0.000 0.843 85 N CB 1.947 40.257 38.487 -0.295 0.000 1.295 85 N HN 0.667 nan 8.380 nan 0.000 0.530 86 A N 1.947 124.719 122.820 -0.080 0.000 2.208 86 A HA 0.076 4.399 4.320 0.006 0.000 0.209 86 A C 0.208 177.816 177.584 0.040 0.000 1.161 86 A CA 0.382 52.398 52.037 -0.034 0.000 0.782 86 A CB -0.522 18.465 19.000 -0.022 0.000 0.816 86 A HN 0.817 nan 8.150 nan 0.000 0.477 87 H N 0.075 119.196 119.070 0.084 0.000 2.770 87 H HA -0.147 4.412 4.556 0.005 0.000 0.309 87 H C 0.225 175.584 175.328 0.051 0.000 1.206 87 H CA 0.835 56.917 56.048 0.057 0.000 1.147 87 H CB -2.113 27.669 29.762 0.032 0.000 1.422 87 H HN 0.785 nan 8.280 nan 0.000 0.420 88 S N -1.397 114.407 115.700 0.173 0.000 2.661 88 S HA 0.955 5.429 4.470 0.006 0.000 0.285 88 S C -0.356 174.375 174.600 0.219 0.000 1.138 88 S CA -0.318 57.982 58.200 0.166 0.000 0.855 88 S CB 3.645 66.923 63.200 0.129 0.000 1.136 88 S HN 0.847 nan 8.310 nan 0.000 0.484 89 A N 0.581 123.501 122.820 0.167 0.000 2.547 89 A HA 0.792 5.116 4.320 0.006 0.000 0.297 89 A C -0.670 176.918 177.584 0.006 0.000 1.056 89 A CA -0.663 51.389 52.037 0.025 0.000 0.688 89 A CB 1.641 20.607 19.000 -0.056 0.000 1.282 89 A HN 0.797 nan 8.150 nan 0.000 0.400 90 T N 1.852 116.334 114.554 -0.119 0.000 2.841 90 T HA 0.737 5.090 4.350 0.006 0.000 0.283 90 T C -0.181 174.261 174.700 -0.430 0.000 1.000 90 T CA 0.006 61.925 62.100 -0.303 0.000 0.977 90 T CB 1.415 69.982 68.868 -0.502 0.000 0.979 90 T HN 1.072 nan 8.240 nan 0.000 0.446 91 T N 0.404 114.708 114.554 -0.416 0.000 2.829 91 T HA 0.638 4.992 4.350 0.006 0.000 0.280 91 T C -0.945 173.467 174.700 -0.480 0.000 0.999 91 T CA -0.875 61.023 62.100 -0.337 0.000 0.983 91 T CB 1.187 69.959 68.868 -0.160 0.000 0.968 91 T HN 0.518 nan 8.240 nan 0.000 0.446 92 W N 1.550 122.497 121.300 -0.589 0.000 2.475 92 W HA 0.562 5.222 4.660 -0.000 0.000 0.317 92 W C -0.016 176.230 176.519 -0.455 0.000 1.046 92 W CA -0.840 56.123 57.345 -0.637 0.000 1.215 92 W CB 2.155 30.748 29.460 -1.446 0.000 1.335 92 W HN 0.609 nan 8.180 nan 0.000 0.471 93 S N 1.604 117.295 115.700 -0.016 0.000 2.478 93 S HA 0.856 5.329 4.470 0.006 0.000 0.312 93 S C 0.087 174.734 174.600 0.077 0.000 1.094 93 S CA -0.073 58.141 58.200 0.023 0.000 1.081 93 S CB 1.338 64.541 63.200 0.005 0.000 1.007 93 S HN 0.745 nan 8.310 nan 0.000 0.475 94 G N 2.674 111.539 108.800 0.108 0.000 2.435 94 G HA2 0.496 4.459 3.960 0.006 0.000 0.296 94 G HA3 0.496 4.459 3.960 0.006 0.000 0.296 94 G C -2.276 172.714 174.900 0.151 0.000 1.240 94 G CA -0.743 44.438 45.100 0.135 0.000 0.872 94 G HN 0.756 nan 8.290 nan 0.000 0.480 95 Q N -1.022 118.872 119.800 0.158 0.000 2.309 95 Q HA 0.592 4.935 4.340 0.006 0.000 0.273 95 Q C -1.720 174.385 176.000 0.176 0.000 1.040 95 Q CA -1.018 54.883 55.803 0.163 0.000 0.834 95 Q CB 2.635 31.446 28.738 0.123 0.000 1.345 95 Q HN 0.753 nan 8.270 nan 0.000 0.414 96 Y N 1.860 122.198 120.300 0.063 0.000 2.304 96 Y HA 0.534 5.085 4.550 0.003 0.000 0.327 96 Y C -1.208 174.743 175.900 0.084 0.000 1.209 96 Y CA -0.315 57.810 58.100 0.041 0.000 1.299 96 Y CB 1.273 39.738 38.460 0.010 0.000 1.249 96 Y HN 0.517 nan 8.280 nan 0.000 0.519 97 V N 6.468 125.992 119.914 -0.650 0.000 2.524 97 V HA 0.448 4.572 4.120 0.006 0.000 0.297 97 V C 0.450 176.069 176.094 -0.791 0.000 1.035 97 V CA -0.459 61.530 62.300 -0.519 0.000 0.867 97 V CB 1.024 32.737 31.823 -0.182 0.000 1.004 97 V HN 1.116 nan 8.190 nan 0.000 0.426 98 G N 2.484 110.915 108.800 -0.614 0.000 2.611 98 G HA2 0.716 4.679 3.960 0.006 0.000 0.273 98 G HA3 0.716 4.679 3.960 0.006 0.000 0.273 98 G C 0.345 175.203 174.900 -0.070 0.000 1.305 98 G CA 0.424 45.390 45.100 -0.223 0.000 1.010 98 G HN 1.618 nan 8.290 nan 0.000 0.509 99 G N -2.252 106.558 108.800 0.017 0.000 2.331 99 G HA2 0.433 4.396 3.960 0.006 0.000 0.479 99 G HA3 0.433 4.396 3.960 0.006 0.000 0.479 99 G C 0.941 175.859 174.900 0.032 0.000 1.262 99 G CA 0.587 45.701 45.100 0.022 0.000 1.029 99 G HN 1.642 nan 8.290 nan 0.000 0.487 100 A N -0.376 122.460 122.820 0.027 0.000 1.859 100 A HA 0.082 4.405 4.320 0.006 0.000 0.218 100 A C 1.317 178.921 177.584 0.034 0.000 1.209 100 A CA 2.505 54.558 52.037 0.027 0.000 0.639 100 A CB -0.448 18.567 19.000 0.024 0.000 0.835 100 A HN 0.968 nan 8.150 nan 0.000 0.450 101 E N 0.453 120.677 120.200 0.040 0.000 2.028 101 E HA 0.495 4.848 4.350 0.006 0.000 0.266 101 E C -0.489 176.154 176.600 0.072 0.000 0.962 101 E CA -0.398 56.039 56.400 0.062 0.000 0.784 101 E CB 0.516 30.257 29.700 0.068 0.000 1.114 101 E HN 0.481 nan 8.360 nan 0.000 0.414 102 A N 4.691 127.566 122.820 0.091 0.000 2.462 102 A HA 0.359 4.682 4.320 0.006 0.000 0.243 102 A C 0.088 177.835 177.584 0.272 0.000 1.076 102 A CA -0.196 51.906 52.037 0.108 0.000 0.773 102 A CB 0.349 19.483 19.000 0.224 0.000 1.010 102 A HN 0.700 nan 8.150 nan 0.000 0.493 103 R N 1.297 121.901 120.500 0.173 0.000 2.692 103 R HA 0.541 4.885 4.340 0.006 0.000 0.269 103 R C -2.188 174.201 176.300 0.147 0.000 1.030 103 R CA -0.877 55.423 56.100 0.333 0.000 0.882 103 R CB -0.018 30.434 30.300 0.254 0.000 1.250 103 R HN 0.475 nan 8.270 nan 0.000 0.465 104 I N 2.483 123.154 120.570 0.170 0.000 2.382 104 I HA 0.328 4.501 4.170 0.006 0.000 0.285 104 I C -0.415 175.888 176.117 0.309 0.000 1.007 104 I CA -0.800 60.580 61.300 0.132 0.000 1.142 104 I CB 1.588 39.534 38.000 -0.090 0.000 1.289 104 I HN 0.339 nan 8.210 nan 0.000 0.453 105 N N 5.456 124.290 118.700 0.223 0.000 2.419 105 N HA 0.379 5.123 4.740 0.006 0.000 0.264 105 N C -0.218 175.437 175.510 0.242 0.000 1.031 105 N CA -0.155 53.029 53.050 0.224 0.000 0.951 105 N CB 1.966 40.538 38.487 0.141 0.000 1.101 105 N HN 0.621 nan 8.380 nan 0.000 0.488 106 T N -0.923 113.817 114.554 0.311 0.000 2.916 106 T HA 0.467 4.820 4.350 0.006 0.000 0.292 106 T C -0.577 174.271 174.700 0.246 0.000 1.064 106 T CA -0.901 61.386 62.100 0.311 0.000 1.011 106 T CB 2.310 71.472 68.868 0.489 0.000 1.152 106 T HN 0.246 nan 8.240 nan 0.000 0.510 107 Q N 0.948 120.836 119.800 0.148 0.000 2.375 107 Q HA 0.444 4.787 4.340 0.006 0.000 0.271 107 Q C -1.170 174.808 176.000 -0.037 0.000 1.074 107 Q CA -0.836 54.964 55.803 -0.005 0.000 0.808 107 Q CB 2.696 31.397 28.738 -0.061 0.000 1.327 107 Q HN 0.875 nan 8.270 nan 0.000 0.441 108 W N 2.188 123.372 121.300 -0.194 0.000 2.902 108 W HA 0.750 5.411 4.660 0.002 0.000 0.346 108 W C -1.886 174.425 176.519 -0.348 0.000 1.139 108 W CA -1.090 55.983 57.345 -0.453 0.000 1.139 108 W CB 0.823 29.704 29.460 -0.965 0.000 1.439 108 W HN 0.411 nan 8.180 nan 0.000 0.558 109 L N 3.641 124.885 121.223 0.036 0.000 2.376 109 L HA 0.396 4.739 4.340 0.006 0.000 0.275 109 L C -0.911 175.992 176.870 0.056 0.000 0.987 109 L CA -0.966 53.897 54.840 0.037 0.000 0.828 109 L CB 1.739 43.764 42.059 -0.057 0.000 1.249 109 L HN 0.285 nan 8.230 nan 0.000 0.409 110 L N 3.023 124.344 121.223 0.163 0.000 2.298 110 L HA 0.653 4.996 4.340 0.006 0.000 0.284 110 L C -0.470 176.409 176.870 0.014 0.000 1.013 110 L CA 0.293 55.150 54.840 0.027 0.000 0.824 110 L CB 1.713 43.750 42.059 -0.038 0.000 1.221 110 L HN 0.453 nan 8.230 nan 0.000 0.418 111 T N 3.514 118.063 114.554 -0.007 0.000 2.797 111 T HA 0.642 4.995 4.350 0.006 0.000 0.279 111 T C -0.292 174.407 174.700 -0.001 0.000 0.991 111 T CA -0.439 61.652 62.100 -0.014 0.000 0.979 111 T CB 1.168 70.025 68.868 -0.018 0.000 0.943 111 T HN 0.718 nan 8.240 nan 0.000 0.444 112 S N 1.373 117.062 115.700 -0.018 0.000 2.593 112 S HA 0.653 5.126 4.470 0.006 0.000 0.297 112 S C 0.670 175.266 174.600 -0.006 0.000 1.112 112 S CA -1.040 57.159 58.200 -0.002 0.000 1.043 112 S CB 1.498 64.683 63.200 -0.025 0.000 1.054 112 S HN 0.888 nan 8.310 nan 0.000 0.516 113 G N 1.958 110.769 108.800 0.019 0.000 2.367 113 G HA2 0.443 4.406 3.960 0.006 0.000 0.280 113 G HA3 0.443 4.406 3.960 0.006 0.000 0.280 113 G C 0.132 175.009 174.900 -0.038 0.000 1.175 113 G CA -0.259 44.835 45.100 -0.010 0.000 1.001 113 G HN 0.727 nan 8.290 nan 0.000 0.437 114 T N -0.338 114.189 114.554 -0.046 0.000 2.930 114 T HA 0.726 5.079 4.350 0.006 0.000 0.290 114 T C 0.650 175.325 174.700 -0.041 0.000 1.052 114 T CA -0.183 61.883 62.100 -0.056 0.000 1.017 114 T CB 1.616 70.434 68.868 -0.082 0.000 1.137 114 T HN 0.684 nan 8.240 nan 0.000 0.511 115 T N -0.199 114.336 114.554 -0.033 0.000 2.766 115 T HA 0.267 4.620 4.350 0.006 0.000 0.295 115 T C 0.979 175.678 174.700 -0.000 0.000 1.024 115 T CA -0.322 61.769 62.100 -0.015 0.000 1.018 115 T CB 0.241 69.106 68.868 -0.006 0.000 1.002 115 T HN 0.690 nan 8.240 nan 0.000 0.532 116 E N 0.612 120.819 120.200 0.012 0.000 2.265 116 E HA 0.029 4.382 4.350 0.006 0.000 0.196 116 E C 2.161 178.796 176.600 0.059 0.000 0.996 116 E CA 1.133 57.550 56.400 0.028 0.000 0.832 116 E CB -0.535 29.180 29.700 0.025 0.000 0.756 116 E HN 0.771 nan 8.360 nan 0.000 0.491 117 A N 0.676 123.533 122.820 0.062 0.000 2.119 117 A HA -0.019 4.304 4.320 0.006 0.000 0.216 117 A C 1.266 178.950 177.584 0.167 0.000 1.152 117 A CA 0.675 52.777 52.037 0.108 0.000 0.708 117 A CB 0.128 19.177 19.000 0.081 0.000 0.805 117 A HN 0.071 nan 8.150 nan 0.000 0.460 118 N N -0.455 118.283 118.700 0.063 0.000 2.214 118 N HA 0.258 5.001 4.740 0.006 0.000 0.214 118 N C 1.222 176.626 175.510 -0.177 0.000 1.132 118 N CA 0.724 53.738 53.050 -0.060 0.000 0.856 118 N CB 0.397 38.826 38.487 -0.098 0.000 1.020 118 N HN 0.382 nan 8.380 nan 0.000 0.509 119 A N 0.862 123.671 122.820 -0.019 0.000 2.014 119 A HA -0.087 4.237 4.320 0.006 0.000 0.218 119 A C 1.883 179.453 177.584 -0.024 0.000 1.163 119 A CA 0.539 52.558 52.037 -0.029 0.000 0.652 119 A CB -0.814 18.202 19.000 0.027 0.000 0.808 119 A HN 0.606 nan 8.150 nan 0.000 0.449 120 W N 1.463 122.758 121.300 -0.008 0.000 2.392 120 W HA -0.121 4.541 4.660 0.004 0.000 0.279 120 W C 0.799 177.312 176.519 -0.010 0.000 1.225 120 W CA 1.287 58.626 57.345 -0.010 0.000 1.233 120 W CB -0.457 28.997 29.460 -0.010 0.000 1.122 120 W HN 0.474 nan 8.180 nan 0.000 0.561 121 K N 1.537 121.354 120.400 -0.971 0.000 2.832 121 K HA 0.271 4.594 4.320 0.006 0.000 0.211 121 K C 1.029 177.338 176.600 -0.484 0.000 1.112 121 K CA 0.524 56.214 56.287 -0.996 0.000 1.108 121 K CB 0.025 31.502 32.500 -1.706 0.000 0.899 121 K HN -0.014 nan 8.250 nan 0.000 0.464 122 S N -0.538 114.992 115.700 -0.283 0.000 2.524 122 S HA 0.040 4.514 4.470 0.006 0.000 0.216 122 S C 0.256 174.791 174.600 -0.107 0.000 0.987 122 S CA -0.077 58.023 58.200 -0.167 0.000 0.909 122 S CB 0.050 63.187 63.200 -0.105 0.000 0.781 122 S HN 0.230 nan 8.310 nan 0.000 0.521 123 T N 2.374 116.870 114.554 -0.097 0.000 2.881 123 T HA 0.539 4.892 4.350 0.006 0.000 0.291 123 T C -0.768 173.909 174.700 -0.038 0.000 0.990 123 T CA -0.566 61.504 62.100 -0.050 0.000 0.976 123 T CB 1.528 70.373 68.868 -0.039 0.000 0.970 123 T HN 0.185 nan 8.240 nan 0.000 0.438 124 L N 2.798 124.029 121.223 0.014 0.000 2.357 124 L HA 0.760 5.104 4.340 0.006 0.000 0.273 124 L C -0.124 176.733 176.870 -0.022 0.000 1.080 124 L CA -0.863 54.007 54.840 0.050 0.000 0.803 124 L CB 1.430 43.611 42.059 0.203 0.000 1.174 124 L HN 0.339 nan 8.230 nan 0.000 0.443 125 V N 2.002 121.745 119.914 -0.284 0.000 2.656 125 V HA 0.974 5.098 4.120 0.006 0.000 0.307 125 V C -0.139 175.301 176.094 -1.090 0.000 1.051 125 V CA 0.148 62.089 62.300 -0.598 0.000 0.893 125 V CB 1.706 33.327 31.823 -0.336 0.000 0.999 125 V HN 0.870 nan 8.190 nan 0.000 0.426 126 G N 4.068 111.785 108.800 -1.806 0.000 2.548 126 G HA2 0.637 4.600 3.960 0.006 0.000 0.301 126 G HA3 0.637 4.600 3.960 0.006 0.000 0.301 126 G C -1.685 172.433 174.900 -1.304 0.000 1.349 126 G CA -0.275 43.878 45.100 -1.579 0.000 0.792 126 G HN 1.457 nan 8.290 nan 0.000 0.481 127 H N -1.386 117.345 119.070 -0.566 0.000 2.806 127 H HA 0.792 5.351 4.556 0.005 0.000 0.367 127 H C -1.764 173.683 175.328 0.198 0.000 1.136 127 H CA -0.970 54.980 56.048 -0.163 0.000 1.178 127 H CB 2.640 32.341 29.762 -0.102 0.000 1.718 127 H HN 0.284 nan 8.280 nan 0.000 0.540 128 D N 2.103 122.750 120.400 0.411 0.000 2.481 128 D HA 0.331 4.974 4.640 0.006 0.000 0.244 128 D C -0.594 175.801 176.300 0.160 0.000 1.057 128 D CA -0.533 53.617 54.000 0.251 0.000 0.848 128 D CB 2.555 43.496 40.800 0.235 0.000 1.388 128 D HN 0.616 nan 8.370 nan 0.000 0.475 129 T N 1.801 116.351 114.554 -0.008 0.000 2.786 129 T HA 0.466 4.820 4.350 0.006 0.000 0.283 129 T C -0.428 174.253 174.700 -0.032 0.000 0.992 129 T CA -0.466 61.687 62.100 0.089 0.000 0.954 129 T CB 0.339 69.295 68.868 0.145 0.000 0.934 129 T HN 0.071 nan 8.240 nan 0.000 0.440 130 F N 2.107 122.218 119.950 0.268 0.000 2.458 130 F HA 0.710 5.240 4.527 0.005 0.000 0.330 130 F C 1.084 177.201 175.800 0.529 0.000 1.082 130 F CA -0.683 57.542 58.000 0.375 0.000 0.995 130 F CB 1.946 41.136 39.000 0.316 0.000 1.170 130 F HN 0.544 nan 8.300 nan 0.000 0.478 131 T N -2.058 112.986 114.554 0.817 0.000 2.841 131 T HA 0.408 4.762 4.350 0.006 0.000 0.296 131 T C -0.026 174.947 174.700 0.455 0.000 1.166 131 T CA -1.093 61.392 62.100 0.642 0.000 1.007 131 T CB 2.146 71.237 68.868 0.372 0.000 1.253 131 T HN 0.568 nan 8.240 nan 0.000 0.511 132 K N 0.249 120.684 120.400 0.057 0.000 2.404 132 K HA 0.308 4.631 4.320 0.006 0.000 0.194 132 K C 0.614 177.371 176.600 0.262 0.000 1.023 132 K CA -0.034 56.169 56.287 -0.140 0.000 1.094 132 K CB 0.154 32.354 32.500 -0.500 0.000 0.841 132 K HN 0.432 nan 8.250 nan 0.000 0.523 133 V N 0.000 120.059 119.914 0.241 0.000 2.409 133 V HA 0.000 4.123 4.120 0.006 0.000 0.244 133 V CA 0.000 62.363 62.300 0.105 0.000 1.235 133 V CB 0.000 31.855 31.823 0.054 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556