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 2z2s_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LXEETAPVAL SEGSLASVXA QLDRXXXXXX XXXXXDPRAP APLADYVGRR DATA SEQUENCE LEDVRWRTLG GGVRQAILPT GGEAIARLLW IPGGQAVPDH GHRGLELTLV DATA SEQUENCE LQGAFRDETD RFGAGDIEIA DQELEHTPVA ERGLDCICLA ATD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 3 I N 5.724 126.313 120.570 0.031 0.000 2.581 3 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 3 I C 1.588 177.657 176.117 -0.080 0.000 1.129 3 I CA 0.085 61.396 61.300 0.017 0.000 1.397 3 I CB 0.570 38.640 38.000 0.117 0.000 1.399 3 I HN 0.632 nan 8.210 nan 0.000 0.537 4 R N 3.940 124.307 120.500 -0.222 0.000 2.404 4 R HA 0.221 4.561 4.340 -0.000 0.000 0.237 4 R C -0.329 175.541 176.300 -0.716 0.000 0.907 4 R CA -0.227 55.643 56.100 -0.385 0.000 1.063 4 R CB 0.214 30.269 30.300 -0.408 0.000 1.134 4 R HN 0.596 nan 8.270 nan 0.000 0.529 5 H N 0.923 119.722 119.070 -0.451 0.000 2.708 5 H HA 0.350 4.906 4.556 -0.000 0.000 0.320 5 H C -0.295 174.720 175.328 -0.522 0.000 0.991 5 H CA -0.571 55.272 56.048 -0.342 0.000 1.243 5 H CB 0.800 30.540 29.762 -0.037 0.000 1.446 5 H HN 0.026 nan 8.280 nan 0.000 0.502 6 H N 0.936 120.056 119.070 0.083 0.000 2.810 6 H HA 0.356 4.912 4.556 -0.000 0.000 0.316 6 H C -0.076 175.204 175.328 -0.080 0.000 1.426 6 H CA -1.035 55.018 56.048 0.009 0.000 1.413 6 H CB 1.218 31.052 29.762 0.121 0.000 1.874 6 H HN 0.248 nan 8.280 nan 0.000 0.737 7 V N 2.023 121.987 119.914 0.084 0.000 2.530 7 V HA 0.037 4.157 4.120 -0.000 0.000 0.282 7 V C 0.767 176.895 176.094 0.057 0.000 1.048 7 V CA -0.484 61.827 62.300 0.019 0.000 0.997 7 V CB 0.957 32.800 31.823 0.033 0.000 0.987 7 V HN 0.846 nan 8.190 nan 0.000 0.477 8 S N 3.005 118.721 115.700 0.027 0.000 2.566 8 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 8 S C 0.812 175.428 174.600 0.027 0.000 1.343 8 S CA -0.344 57.874 58.200 0.029 0.000 1.036 8 S CB 0.507 63.712 63.200 0.008 0.000 0.866 8 S HN 0.721 nan 8.310 nan 0.000 0.526 9 D N 1.916 122.332 120.400 0.027 0.000 2.182 9 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 9 D C 2.141 178.454 176.300 0.023 0.000 0.986 9 D CA 1.719 55.733 54.000 0.025 0.000 0.847 9 D CB -0.711 40.100 40.800 0.020 0.000 0.942 9 D HN 0.747 nan 8.370 nan 0.000 0.467 10 A N 0.499 123.327 122.820 0.013 0.000 1.969 10 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 10 A C 2.344 179.931 177.584 0.006 0.000 1.169 10 A CA 0.639 52.679 52.037 0.006 0.000 0.635 10 A CB -0.518 18.477 19.000 -0.007 0.000 0.810 10 A HN 0.191 nan 8.150 nan 0.000 0.445 11 L N -1.188 120.035 121.223 0.001 0.000 2.179 11 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 11 L C 2.257 179.168 176.870 0.068 0.000 1.096 11 L CA 0.361 55.204 54.840 0.005 0.000 0.779 11 L CB -0.278 41.764 42.059 -0.030 0.000 0.922 11 L HN 0.293 nan 8.230 nan 0.000 0.443 12 L N -0.525 120.736 121.223 0.065 0.000 2.109 12 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 12 L C 2.524 179.470 176.870 0.126 0.000 1.086 12 L CA 1.801 56.699 54.840 0.098 0.000 0.760 12 L CB -0.943 41.153 42.059 0.061 0.000 0.910 12 L HN 0.150 nan 8.230 nan 0.000 0.437 13 T N -0.738 113.863 114.554 0.079 0.000 2.821 13 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 13 T C 1.945 176.685 174.700 0.068 0.000 1.046 13 T CA 1.163 63.302 62.100 0.065 0.000 1.139 13 T CB -0.236 68.655 68.868 0.038 0.000 0.871 13 T HN 0.396 nan 8.240 nan 0.000 0.454 14 A N 0.513 123.375 122.820 0.070 0.000 1.898 14 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 14 A C 2.085 179.719 177.584 0.084 0.000 1.181 14 A CA 1.393 53.466 52.037 0.061 0.000 0.620 14 A CB -1.018 18.011 19.000 0.049 0.000 0.819 14 A HN 0.590 nan 8.150 nan 0.000 0.442 15 Y N 0.650 120.964 120.300 0.024 0.000 2.181 15 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 15 Y C 2.555 178.473 175.900 0.030 0.000 1.146 15 Y CA 1.400 59.521 58.100 0.035 0.000 1.164 15 Y CB -0.357 38.128 38.460 0.042 0.000 0.982 15 Y HN 0.297 nan 8.280 nan 0.000 0.515 16 A N 0.075 122.976 122.820 0.134 0.000 2.015 16 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 16 A C 2.264 179.828 177.584 -0.035 0.000 1.163 16 A CA 1.421 53.489 52.037 0.051 0.000 0.646 16 A CB -1.193 17.869 19.000 0.104 0.000 0.806 16 A HN 0.578 nan 8.150 nan 0.000 0.448 17 A N -1.861 120.944 122.820 -0.025 0.000 2.072 17 A HA 0.391 4.711 4.320 -0.000 0.000 0.216 17 A C 1.937 179.481 177.584 -0.066 0.000 1.156 17 A CA 1.329 53.347 52.037 -0.030 0.000 0.701 17 A CB -0.761 18.236 19.000 -0.006 0.000 0.816 17 A HN 1.827 nan 8.150 nan 0.000 0.458 18 G N -1.049 107.680 108.800 -0.117 0.000 2.143 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 18 G C 0.877 175.738 174.900 -0.066 0.000 0.981 18 G CA 1.404 46.417 45.100 -0.144 0.000 0.665 18 G HN 1.352 nan 8.290 nan 0.000 0.528 19 T N -1.979 112.558 114.554 -0.028 0.000 3.129 19 T HA 0.563 4.913 4.350 -0.000 0.000 0.251 19 T C 1.021 175.742 174.700 0.034 0.000 1.117 19 T CA 0.168 62.270 62.100 0.003 0.000 1.034 19 T CB 0.435 69.309 68.868 0.010 0.000 0.968 19 T HN 0.315 nan 8.240 nan 0.000 0.526 20 L N 3.554 124.805 121.223 0.047 0.000 2.436 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.265 20 L C 0.707 177.648 176.870 0.120 0.000 1.168 20 L CA -0.142 54.769 54.840 0.118 0.000 0.815 20 L CB 1.180 43.339 42.059 0.166 0.000 1.109 20 L HN 0.443 nan 8.230 nan 0.000 0.462 21 S N 1.578 117.386 115.700 0.180 0.000 2.565 21 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 21 S C 1.026 175.655 174.600 0.049 0.000 1.309 21 S CA -0.234 58.019 58.200 0.089 0.000 1.043 21 S CB 0.670 63.900 63.200 0.050 0.000 0.939 21 S HN 0.733 nan 8.310 nan 0.000 0.504 22 E N 2.587 122.795 120.200 0.013 0.000 2.164 22 E HA -0.325 4.025 4.350 -0.000 0.000 0.206 22 E C 2.035 178.607 176.600 -0.046 0.000 1.032 22 E CA 1.809 58.216 56.400 0.011 0.000 0.832 22 E CB -0.595 29.120 29.700 0.025 0.000 0.742 22 E HN 0.889 nan 8.360 nan 0.000 0.460 23 A N 0.364 123.094 122.820 -0.150 0.000 1.841 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 23 A C 1.930 179.413 177.584 -0.169 0.000 1.199 23 A CA 1.803 53.687 52.037 -0.256 0.000 0.621 23 A CB -1.136 17.590 19.000 -0.457 0.000 0.835 23 A HN 0.365 nan 8.150 nan 0.000 0.445 24 F N 1.138 121.079 119.950 -0.015 0.000 2.120 24 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 24 F C 2.861 178.686 175.800 0.042 0.000 1.095 24 F CA 1.374 59.377 58.000 0.004 0.000 1.249 24 F CB -1.062 37.948 39.000 0.016 0.000 0.995 24 F HN 0.141 nan 8.300 nan 0.000 0.480 25 S N 0.163 116.011 115.700 0.247 0.000 2.400 25 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 25 S C 2.026 176.728 174.600 0.171 0.000 1.025 25 S CA 1.049 59.414 58.200 0.275 0.000 0.993 25 S CB -0.596 62.737 63.200 0.221 0.000 0.808 25 S HN 0.258 nan 8.310 nan 0.000 0.478 26 L N 1.709 122.956 121.223 0.040 0.000 2.056 26 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 26 L C 2.164 179.017 176.870 -0.030 0.000 1.078 26 L CA 1.579 56.375 54.840 -0.073 0.000 0.749 26 L CB -0.757 41.136 42.059 -0.276 0.000 0.901 26 L HN 0.136 nan 8.230 nan 0.000 0.433 27 V N -1.441 118.481 119.914 0.014 0.000 2.323 27 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 27 V C 2.507 178.630 176.094 0.048 0.000 1.041 27 V CA 1.439 63.761 62.300 0.036 0.000 1.025 27 V CB -0.372 31.492 31.823 0.069 0.000 0.656 27 V HN 0.290 nan 8.190 nan 0.000 0.451 28 V N 0.596 120.541 119.914 0.051 0.000 2.287 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 28 V C 2.682 178.711 176.094 -0.109 0.000 1.053 28 V CA 2.237 64.527 62.300 -0.016 0.000 1.027 28 V CB -1.127 30.674 31.823 -0.037 0.000 0.646 28 V HN 0.566 nan 8.190 nan 0.000 0.447 29 A N -0.823 121.919 122.820 -0.130 0.000 2.066 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 29 A C 2.327 179.890 177.584 -0.036 0.000 1.157 29 A CA 2.022 53.973 52.037 -0.143 0.000 0.670 29 A CB -0.667 18.342 19.000 0.016 0.000 0.804 29 A HN 0.512 nan 8.150 nan 0.000 0.453 30 T N -1.528 113.032 114.554 0.010 0.000 2.942 30 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 30 T C 1.841 176.573 174.700 0.052 0.000 1.062 30 T CA 1.576 63.694 62.100 0.030 0.000 1.139 30 T CB -0.314 68.575 68.868 0.035 0.000 0.883 30 T HN 0.768 nan 8.240 nan 0.000 0.468 31 H N 1.432 120.488 119.070 -0.023 0.000 2.299 31 H HA 0.126 4.682 4.556 -0.000 0.000 0.302 31 H C 2.015 177.335 175.328 -0.014 0.000 1.078 31 H CA 1.248 57.294 56.048 -0.003 0.000 1.323 31 H CB -0.605 29.160 29.762 0.005 0.000 1.381 31 H HN 0.201 nan 8.280 nan 0.000 0.498 32 L N 0.109 121.280 121.223 -0.086 0.000 2.129 32 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 32 L C 2.329 179.122 176.870 -0.128 0.000 1.087 32 L CA 1.732 56.481 54.840 -0.151 0.000 0.757 32 L CB -0.678 41.280 42.059 -0.169 0.000 0.896 32 L HN 0.468 nan 8.230 nan 0.000 0.434 33 S N -1.445 114.205 115.700 -0.083 0.000 2.593 33 S HA 0.096 4.566 4.470 -0.000 0.000 0.217 33 S C 1.489 176.053 174.600 -0.060 0.000 0.966 33 S CA 0.020 58.190 58.200 -0.051 0.000 0.914 33 S CB 0.097 63.290 63.200 -0.013 0.000 0.776 33 S HN 0.412 nan 8.310 nan 0.000 0.523 34 L N 0.167 121.324 121.223 -0.109 0.000 2.642 34 L HA 0.413 4.753 4.340 -0.000 0.000 0.233 34 L C 0.661 177.440 176.870 -0.150 0.000 1.077 34 L CA -0.152 54.630 54.840 -0.096 0.000 0.879 34 L CB 0.947 42.974 42.059 -0.054 0.000 1.151 34 L HN 0.503 nan 8.230 nan 0.000 0.495 35 C N 0.286 119.416 119.300 -0.283 0.000 2.335 35 C HA 0.319 4.779 4.460 -0.000 0.000 0.318 35 C C 1.236 176.128 174.990 -0.164 0.000 1.150 35 C CA -0.829 58.036 59.018 -0.256 0.000 1.466 35 C CB -0.052 27.369 27.740 -0.532 0.000 2.024 35 C HN 0.282 nan 8.230 nan 0.000 0.429 36 D N 1.929 122.274 120.400 -0.092 0.000 2.265 36 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 36 D C 1.869 178.121 176.300 -0.080 0.000 0.977 36 D CA 1.373 55.330 54.000 -0.072 0.000 0.871 36 D CB 0.172 40.944 40.800 -0.047 0.000 0.925 36 D HN 0.882 nan 8.370 nan 0.000 0.485 37 E N 0.295 120.434 120.200 -0.102 0.000 2.028 37 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 37 E C 1.891 178.400 176.600 -0.151 0.000 0.988 37 E CA 1.168 57.477 56.400 -0.153 0.000 0.799 37 E CB -0.616 28.920 29.700 -0.273 0.000 0.755 37 E HN 0.190 nan 8.360 nan 0.000 0.447 38 C N 0.731 119.951 119.300 -0.133 0.000 2.432 38 C HA 0.099 4.559 4.460 -0.000 0.000 0.280 38 C C 2.681 177.640 174.990 -0.053 0.000 1.353 38 C CA 0.744 59.730 59.018 -0.052 0.000 1.766 38 C CB -1.035 26.764 27.740 0.099 0.000 1.924 38 C HN 0.439 nan 8.230 nan 0.000 0.509 39 R N 1.074 121.531 120.500 -0.073 0.000 2.092 39 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 39 R C 2.210 178.492 176.300 -0.030 0.000 1.119 39 R CA 1.583 57.650 56.100 -0.054 0.000 0.970 39 R CB -0.278 29.987 30.300 -0.057 0.000 0.864 39 R HN 0.496 nan 8.270 nan 0.000 0.440 40 A N 0.821 123.618 122.820 -0.039 0.000 1.968 40 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 40 A C 2.050 179.623 177.584 -0.019 0.000 1.169 40 A CA 0.818 52.838 52.037 -0.027 0.000 0.638 40 A CB -0.243 18.736 19.000 -0.036 0.000 0.812 40 A HN 0.295 nan 8.150 nan 0.000 0.446 41 R N -0.345 120.139 120.500 -0.028 0.000 2.066 41 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 41 R C 2.519 178.827 176.300 0.013 0.000 1.131 41 R CA 1.176 57.268 56.100 -0.013 0.000 0.955 41 R CB -0.516 29.771 30.300 -0.022 0.000 0.851 41 R HN 0.474 nan 8.270 nan 0.000 0.432 42 A N 1.158 123.990 122.820 0.020 0.000 1.883 42 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 42 A C 2.439 180.062 177.584 0.065 0.000 1.186 42 A CA 1.905 53.980 52.037 0.063 0.000 0.624 42 A CB -1.327 17.711 19.000 0.063 0.000 0.822 42 A HN 0.479 nan 8.150 nan 0.000 0.444 43 G N -0.492 108.333 108.800 0.040 0.000 2.476 43 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 43 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 43 G C 1.773 176.690 174.900 0.028 0.000 1.164 43 G CA 1.719 46.840 45.100 0.035 0.000 0.768 43 G HN 0.875 nan 8.290 nan 0.000 0.560 44 A N 0.220 123.052 122.820 0.020 0.000 1.902 44 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 44 A C 2.359 179.957 177.584 0.023 0.000 1.181 44 A CA 1.496 53.543 52.037 0.016 0.000 0.623 44 A CB -0.416 18.589 19.000 0.008 0.000 0.818 44 A HN 0.302 nan 8.150 nan 0.000 0.443 45 L N 0.457 121.700 121.223 0.033 0.000 2.083 45 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 45 L C 1.802 178.696 176.870 0.040 0.000 1.083 45 L CA 1.907 56.770 54.840 0.039 0.000 0.752 45 L CB -1.076 41.017 42.059 0.056 0.000 0.899 45 L HN 0.408 nan 8.230 nan 0.000 0.433 46 D N -0.614 119.814 120.400 0.048 0.000 2.178 46 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 46 D C 2.141 178.457 176.300 0.025 0.000 0.980 46 D CA 1.314 55.339 54.000 0.040 0.000 0.842 46 D CB 0.128 40.958 40.800 0.049 0.000 0.948 46 D HN 0.339 nan 8.370 nan 0.000 0.472 47 A N 0.880 123.713 122.820 0.023 0.000 1.972 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 47 A C 2.543 180.134 177.584 0.013 0.000 1.169 47 A CA 0.958 53.005 52.037 0.016 0.000 0.635 47 A CB -0.607 18.401 19.000 0.013 0.000 0.810 47 A HN 0.139 nan 8.150 nan 0.000 0.446 48 V N -0.187 119.736 119.914 0.015 0.000 2.358 48 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 48 V C 2.811 178.911 176.094 0.010 0.000 1.047 48 V CA 1.923 64.231 62.300 0.012 0.000 1.035 48 V CB -1.427 30.404 31.823 0.013 0.000 0.658 48 V HN 0.598 nan 8.190 nan 0.000 0.452 49 G N 0.126 108.932 108.800 0.011 0.000 2.418 49 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 49 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 49 G C 1.631 176.534 174.900 0.005 0.000 1.158 49 G CA 0.901 46.005 45.100 0.007 0.000 0.771 49 G HN 0.585 nan 8.290 nan 0.000 0.545 50 G N 0.373 109.178 108.800 0.007 0.000 2.432 50 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 50 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 50 G C 2.081 176.984 174.900 0.005 0.000 1.135 50 G CA 1.402 46.506 45.100 0.006 0.000 0.767 50 G HN 0.430 nan 8.290 nan 0.000 0.550 51 S N 0.045 115.749 115.700 0.006 0.000 2.357 51 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 51 S C 1.363 175.966 174.600 0.004 0.000 1.031 51 S CA -0.099 58.104 58.200 0.005 0.000 0.982 51 S CB -0.162 63.041 63.200 0.005 0.000 0.853 51 S HN 0.257 nan 8.310 nan 0.000 0.458 55 E N 0.454 120.655 120.200 0.002 0.000 2.423 55 E HA 0.222 4.572 4.350 -0.000 0.000 0.198 55 E C -0.422 176.179 176.600 0.001 0.000 1.038 55 E CA -0.114 56.286 56.400 0.002 0.000 1.011 55 E CB 0.642 30.343 29.700 0.002 0.000 1.118 55 E HN -0.063 nan 8.360 nan 0.000 0.451 56 T N 1.757 116.311 114.554 0.001 0.000 2.767 56 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 56 T C -0.013 174.687 174.700 0.001 0.000 0.973 56 T CA -0.468 61.632 62.100 0.001 0.000 0.996 56 T CB 1.381 70.249 68.868 0.000 0.000 0.927 56 T HN 0.330 nan 8.240 nan 0.000 0.456 57 A N 6.457 129.278 122.820 0.001 0.000 2.561 57 A HA 0.344 4.664 4.320 -0.000 0.000 0.251 57 A C -1.379 176.205 177.584 0.000 0.000 1.062 57 A CA -0.870 51.167 52.037 0.001 0.000 0.761 57 A CB -0.519 18.482 19.000 0.001 0.000 0.986 57 A HN 0.601 nan 8.150 nan 0.000 0.510 58 P HA 0.300 nan 4.420 nan 0.000 0.270 58 P C -0.844 176.456 177.300 0.000 0.000 1.223 58 P CA -0.160 62.940 63.100 0.000 0.000 0.785 58 P CB 0.889 32.590 31.700 0.000 0.000 0.923 59 V N 1.330 121.244 119.914 -0.000 0.000 2.482 59 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 59 V C 0.503 176.597 176.094 -0.000 0.000 1.026 59 V CA -0.965 61.335 62.300 -0.000 0.000 0.856 59 V CB 1.207 33.030 31.823 -0.000 0.000 1.001 59 V HN 0.862 nan 8.190 nan 0.000 0.424 60 A N 5.438 128.258 122.820 -0.000 0.000 2.520 60 A HA 0.522 4.842 4.320 -0.000 0.000 0.235 60 A C -0.369 177.215 177.584 -0.000 0.000 1.065 60 A CA 0.217 52.254 52.037 -0.000 0.000 0.764 60 A CB 0.062 19.062 19.000 -0.000 0.000 1.002 60 A HN 0.699 nan 8.150 nan 0.000 0.502 61 L N 1.347 122.570 121.223 -0.000 0.000 2.387 61 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 61 L C 1.199 178.069 176.870 -0.000 0.000 1.059 61 L CA 0.285 55.125 54.840 -0.000 0.000 0.801 61 L CB 1.422 43.480 42.059 -0.001 0.000 1.223 61 L HN 0.851 nan 8.230 nan 0.000 0.456 62 S N -0.086 115.614 115.700 -0.001 0.000 2.563 62 S HA 0.379 4.849 4.470 -0.000 0.000 0.284 62 S C 0.232 174.832 174.600 -0.000 0.000 1.331 62 S CA -0.304 57.896 58.200 -0.001 0.000 1.047 62 S CB 0.218 63.418 63.200 -0.001 0.000 0.859 62 S HN 0.715 nan 8.310 nan 0.000 0.514 63 E N 0.744 120.944 120.200 -0.000 0.000 2.437 63 E HA 0.409 4.758 4.350 -0.000 0.000 0.263 63 E C 1.415 178.015 176.600 -0.000 0.000 1.030 63 E CA -0.039 56.361 56.400 -0.000 0.000 0.934 63 E CB -1.067 28.633 29.700 -0.000 0.000 0.943 63 E HN 2.277 nan 8.360 nan 0.000 0.444 64 G N 0.870 109.670 108.800 -0.000 0.000 2.199 64 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 64 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 64 G C 1.679 176.578 174.900 -0.000 0.000 0.982 64 G CA 1.157 46.257 45.100 -0.000 0.000 0.632 64 G HN 1.052 nan 8.290 nan 0.000 0.529 65 S N -0.186 115.514 115.700 -0.000 0.000 2.356 65 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 65 S C 2.273 176.872 174.600 -0.000 0.000 1.032 65 S CA 1.686 59.885 58.200 -0.000 0.000 1.005 65 S CB -0.225 62.975 63.200 -0.000 0.000 0.867 65 S HN 0.842 nan 8.310 nan 0.000 0.449 66 L N 2.255 123.477 121.223 -0.000 0.000 1.994 66 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 66 L C 2.347 179.217 176.870 -0.000 0.000 1.071 66 L CA 2.167 57.007 54.840 -0.000 0.000 0.745 66 L CB -1.298 40.761 42.059 0.000 0.000 0.892 66 L HN 0.229 nan 8.230 nan 0.000 0.431 67 A N -1.274 121.546 122.820 -0.000 0.000 1.908 67 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 67 A C 2.531 180.115 177.584 -0.000 0.000 1.181 67 A CA 2.176 54.213 52.037 -0.000 0.000 0.627 67 A CB -1.275 17.725 19.000 -0.000 0.000 0.818 67 A HN 0.624 nan 8.150 nan 0.000 0.445 68 S N -0.798 114.902 115.700 -0.000 0.000 2.343 68 S HA -0.068 4.402 4.470 -0.000 0.000 0.219 68 S C 1.189 175.789 174.600 -0.001 0.000 1.033 68 S CA 1.198 59.398 58.200 -0.001 0.000 1.014 68 S CB -0.783 62.417 63.200 -0.001 0.000 0.915 68 S HN 0.316 nan 8.310 nan 0.000 0.435 72 Q N 0.695 120.495 119.800 -0.000 0.000 2.228 72 Q HA 0.383 4.723 4.340 -0.000 0.000 0.211 72 Q C -0.449 175.551 176.000 -0.000 0.000 0.890 72 Q CA 0.358 56.161 55.803 -0.001 0.000 0.953 72 Q CB 0.113 28.851 28.738 -0.001 0.000 1.053 72 Q HN 0.675 nan 8.270 nan 0.000 0.471 73 L N 0.545 121.768 121.223 -0.000 0.000 2.307 73 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 73 L C 0.294 177.164 176.870 0.000 0.000 1.051 73 L CA -0.637 54.203 54.840 0.000 0.000 0.804 73 L CB 1.065 43.124 42.059 0.001 0.000 1.197 73 L HN -0.138 nan 8.230 nan 0.000 0.431 74 D N 2.461 122.861 120.400 0.001 0.000 2.277 74 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 74 D C 0.360 176.660 176.300 0.001 0.000 1.134 74 D CA 0.025 54.026 54.000 0.001 0.000 0.863 74 D CB 1.121 41.921 40.800 0.001 0.000 1.143 74 D HN 0.567 nan 8.370 nan 0.000 0.458 88 P HA 0.004 nan 4.420 nan 0.000 0.242 88 P C 0.646 177.969 177.300 0.039 0.000 1.197 88 P CA 0.251 63.374 63.100 0.037 0.000 0.765 88 P CB 0.146 31.865 31.700 0.031 0.000 0.936 89 R N -0.890 119.639 120.500 0.048 0.000 2.509 89 R HA 0.603 4.943 4.340 -0.000 0.000 0.300 89 R C 0.199 176.535 176.300 0.060 0.000 0.985 89 R CA -0.272 55.857 56.100 0.049 0.000 1.092 89 R CB 0.454 30.781 30.300 0.044 0.000 1.237 89 R HN -0.053 nan 8.270 nan 0.000 0.546 90 A N 2.368 125.226 122.820 0.062 0.000 2.984 90 A HA 0.411 4.731 4.320 -0.000 0.000 0.320 90 A C -2.474 175.146 177.584 0.060 0.000 1.142 90 A CA -0.915 51.163 52.037 0.068 0.000 0.772 90 A CB 1.342 20.391 19.000 0.082 0.000 1.195 90 A HN 0.131 nan 8.150 nan 0.000 0.459 91 P HA 0.208 nan 4.420 nan 0.000 0.256 91 P C 1.407 178.736 177.300 0.049 0.000 1.054 91 P CA 1.191 64.319 63.100 0.047 0.000 1.117 91 P CB 0.542 32.263 31.700 0.035 0.000 1.070 92 A N 2.171 125.017 122.820 0.043 0.000 1.862 92 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 92 A C -0.143 177.483 177.584 0.070 0.000 1.228 92 A CA 3.302 55.366 52.037 0.045 0.000 0.665 92 A CB -2.182 16.837 19.000 0.031 0.000 0.845 92 A HN 0.286 nan 8.150 nan 0.000 0.459 93 P HA 0.145 nan 4.420 nan 0.000 0.330 93 P C 1.629 179.047 177.300 0.196 0.000 1.107 93 P CA 0.062 63.250 63.100 0.146 0.000 1.224 93 P CB 0.214 32.006 31.700 0.153 0.000 1.303 94 L N 0.856 122.142 121.223 0.105 0.000 2.151 94 L HA -0.287 4.053 4.340 -0.000 0.000 0.219 94 L C 2.011 178.990 176.870 0.181 0.000 1.083 94 L CA 2.715 57.610 54.840 0.092 0.000 0.782 94 L CB -1.119 40.965 42.059 0.041 0.000 0.891 94 L HN -0.040 nan 8.230 nan 0.000 0.439 95 A N -0.543 122.360 122.820 0.138 0.000 2.076 95 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 95 A C 1.683 179.332 177.584 0.108 0.000 1.160 95 A CA 1.777 53.879 52.037 0.107 0.000 0.653 95 A CB -0.466 18.579 19.000 0.075 0.000 0.801 95 A HN 0.620 nan 8.150 nan 0.000 0.455 96 D N -1.546 118.949 120.400 0.159 0.000 2.234 96 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 96 D C 0.873 177.130 176.300 -0.072 0.000 0.962 96 D CA 0.985 55.004 54.000 0.033 0.000 0.855 96 D CB -0.280 40.515 40.800 -0.008 0.000 0.951 96 D HN 0.636 nan 8.370 nan 0.000 0.500 97 Y N 0.173 120.467 120.300 -0.010 0.000 2.482 97 Y HA 0.225 4.775 4.550 -0.000 0.000 0.270 97 Y C 0.664 176.538 175.900 -0.043 0.000 1.152 97 Y CA -0.119 57.966 58.100 -0.026 0.000 1.292 97 Y CB 0.619 39.064 38.460 -0.024 0.000 1.070 97 Y HN -0.286 nan 8.280 nan 0.000 0.528 98 V N -1.228 118.743 119.914 0.095 0.000 3.007 98 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 98 V C 0.724 176.825 176.094 0.012 0.000 1.120 98 V CA -0.855 61.461 62.300 0.027 0.000 0.980 98 V CB 1.557 33.399 31.823 0.031 0.000 1.033 98 V HN 0.223 nan 8.190 nan 0.000 0.429 99 G N 1.680 110.474 108.800 -0.010 0.000 2.803 99 G HA2 0.338 4.298 3.960 -0.000 0.000 0.177 99 G HA3 0.338 4.298 3.960 -0.000 0.000 0.177 99 G C 1.360 176.268 174.900 0.014 0.000 1.629 99 G CA 0.688 45.784 45.100 -0.007 0.000 1.077 99 G HN 0.955 nan 8.290 nan 0.000 0.556 100 R N -1.074 119.436 120.500 0.016 0.000 2.083 100 R HA 0.373 4.713 4.340 -0.000 0.000 0.237 100 R C 1.697 178.025 176.300 0.047 0.000 1.137 100 R CA 2.734 58.852 56.100 0.029 0.000 0.951 100 R CB -1.471 28.844 30.300 0.025 0.000 0.851 100 R HN 1.233 nan 8.270 nan 0.000 0.434 101 R N -1.018 119.517 120.500 0.059 0.000 2.799 101 R HA 0.695 5.035 4.340 -0.000 0.000 0.270 101 R C 0.952 177.324 176.300 0.121 0.000 1.010 101 R CA 0.001 56.155 56.100 0.090 0.000 0.916 101 R CB 0.293 30.649 30.300 0.093 0.000 1.228 101 R HN 0.227 nan 8.270 nan 0.000 0.469 102 L N 1.045 122.380 121.223 0.186 0.000 2.353 102 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 102 L C 1.677 178.811 176.870 0.441 0.000 1.133 102 L CA 0.896 55.919 54.840 0.305 0.000 0.798 102 L CB -0.056 42.241 42.059 0.397 0.000 0.922 102 L HN 0.780 nan 8.230 nan 0.000 0.445 103 E N -0.045 120.349 120.200 0.323 0.000 2.204 103 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 103 E C 0.289 177.023 176.600 0.223 0.000 0.989 103 E CA 0.816 57.383 56.400 0.278 0.000 0.824 103 E CB -0.120 29.688 29.700 0.179 0.000 0.756 103 E HN 0.515 nan 8.360 nan 0.000 0.477 104 D N 1.003 121.486 120.400 0.139 0.000 2.892 104 D HA 0.124 4.764 4.640 -0.000 0.000 0.291 104 D C -0.012 176.249 176.300 -0.065 0.000 1.341 104 D CA -0.166 53.864 54.000 0.051 0.000 0.844 104 D CB 0.710 41.529 40.800 0.032 0.000 1.093 104 D HN -0.082 nan 8.370 nan 0.000 0.480 105 V N 0.193 119.968 119.914 -0.231 0.000 3.262 105 V HA 0.608 4.728 4.120 -0.000 0.000 0.313 105 V C 0.442 176.223 176.094 -0.521 0.000 1.070 105 V CA -0.633 61.394 62.300 -0.454 0.000 1.049 105 V CB 1.286 32.666 31.823 -0.737 0.000 1.157 105 V HN 0.235 nan 8.190 nan 0.000 0.454 106 R N 3.123 123.375 120.500 -0.414 0.000 2.609 106 R HA 0.231 4.571 4.340 -0.000 0.000 0.271 106 R C -0.680 175.480 176.300 -0.232 0.000 1.403 106 R CA -0.170 55.786 56.100 -0.240 0.000 1.138 106 R CB -0.951 29.262 30.300 -0.146 0.000 1.142 106 R HN 0.756 nan 8.270 nan 0.000 0.559 107 W N 2.030 123.300 121.300 -0.051 0.000 2.335 107 W HA 0.382 5.042 4.660 -0.000 0.000 0.306 107 W C 0.761 177.243 176.519 -0.062 0.000 1.216 107 W CA -0.528 56.776 57.345 -0.068 0.000 1.237 107 W CB 1.004 30.377 29.460 -0.145 0.000 1.243 107 W HN 0.483 nan 8.180 nan 0.000 0.493 108 R N 1.491 122.158 120.500 0.278 0.000 2.532 108 R HA 0.453 4.793 4.340 -0.000 0.000 0.272 108 R C -0.145 176.216 176.300 0.102 0.000 1.032 108 R CA -0.539 55.644 56.100 0.139 0.000 1.089 108 R CB 1.108 31.471 30.300 0.106 0.000 1.098 108 R HN 0.242 nan 8.270 nan 0.000 0.526 109 T N 2.651 117.231 114.554 0.042 0.000 2.794 109 T HA 0.489 4.838 4.350 -0.000 0.000 0.280 109 T C -0.240 174.465 174.700 0.009 0.000 0.987 109 T CA -0.442 61.659 62.100 0.001 0.000 0.993 109 T CB 0.786 69.644 68.868 -0.017 0.000 0.939 109 T HN 0.256 nan 8.240 nan 0.000 0.449 110 L N 0.799 122.024 121.223 0.003 0.000 2.223 110 L HA 0.675 5.015 4.340 -0.000 0.000 0.243 110 L C 1.015 177.885 176.870 -0.000 0.000 1.105 110 L CA -1.422 53.423 54.840 0.008 0.000 0.943 110 L CB 0.908 42.980 42.059 0.021 0.000 1.542 110 L HN 0.783 nan 8.230 nan 0.000 0.437 111 G N 0.587 109.389 108.800 0.002 0.000 2.735 111 G HA2 0.228 4.188 3.960 -0.000 0.000 0.314 111 G HA3 0.228 4.188 3.960 -0.000 0.000 0.314 111 G C 0.703 175.602 174.900 -0.002 0.000 0.407 111 G CA 1.159 46.259 45.100 -0.001 0.000 1.432 111 G HN 1.189 nan 8.290 nan 0.000 0.308 112 G N 1.297 110.094 108.800 -0.005 0.000 2.554 112 G HA2 0.057 4.017 3.960 -0.000 0.000 0.253 112 G HA3 0.057 4.017 3.960 -0.000 0.000 0.253 112 G C 1.303 176.197 174.900 -0.009 0.000 1.172 112 G CA 0.518 45.615 45.100 -0.005 0.000 0.950 112 G HN 1.606 nan 8.290 nan 0.000 0.557 113 G N -0.073 108.727 108.800 -0.001 0.000 3.141 113 G HA2 0.477 4.437 3.960 -0.000 0.000 0.218 113 G HA3 0.477 4.437 3.960 -0.000 0.000 0.218 113 G C 0.560 175.471 174.900 0.019 0.000 1.170 113 G CA 1.090 46.192 45.100 0.002 0.000 0.769 113 G HN 1.130 nan 8.290 nan 0.000 0.546 114 V N 0.777 120.699 119.914 0.013 0.000 2.649 114 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 114 V C 0.226 176.317 176.094 -0.005 0.000 1.055 114 V CA -0.274 62.042 62.300 0.026 0.000 1.023 114 V CB 1.054 32.887 31.823 0.016 0.000 0.992 114 V HN 0.325 nan 8.190 nan 0.000 0.480 115 R N 3.486 123.978 120.500 -0.013 0.000 2.725 115 R HA 0.663 5.003 4.340 -0.000 0.000 0.277 115 R C -1.096 175.300 176.300 0.161 0.000 0.987 115 R CA -0.829 55.245 56.100 -0.044 0.000 0.901 115 R CB 2.398 32.447 30.300 -0.418 0.000 1.207 115 R HN 0.842 nan 8.270 nan 0.000 0.463 116 Q N 0.889 120.905 119.800 0.361 0.000 2.345 116 Q HA 0.750 5.090 4.340 -0.000 0.000 0.275 116 Q C -1.935 174.328 176.000 0.438 0.000 1.063 116 Q CA -0.995 55.082 55.803 0.457 0.000 0.819 116 Q CB 2.588 31.454 28.738 0.213 0.000 1.356 116 Q HN 0.682 nan 8.270 nan 0.000 0.418 117 A N 4.716 127.688 122.820 0.253 0.000 2.466 117 A HA 0.458 4.778 4.320 -0.000 0.000 0.291 117 A C -0.564 176.982 177.584 -0.064 0.000 1.234 117 A CA -0.723 51.256 52.037 -0.097 0.000 0.752 117 A CB 0.509 19.105 19.000 -0.673 0.000 1.153 117 A HN 0.836 nan 8.150 nan 0.000 0.458 118 I N 2.607 123.160 120.570 -0.029 0.000 2.710 118 I HA 0.021 4.191 4.170 -0.000 0.000 0.286 118 I C -0.250 175.847 176.117 -0.033 0.000 1.181 118 I CA 0.483 61.768 61.300 -0.024 0.000 1.430 118 I CB 0.735 38.725 38.000 -0.016 0.000 1.367 118 I HN 0.500 nan 8.210 nan 0.000 0.577 119 L N 8.495 129.709 121.223 -0.015 0.000 2.309 119 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 119 L C -2.055 174.853 176.870 0.064 0.000 1.036 119 L CA -1.881 52.982 54.840 0.037 0.000 0.806 119 L CB 1.187 43.266 42.059 0.033 0.000 1.220 119 L HN 0.402 nan 8.230 nan 0.000 0.429 120 P HA 0.125 nan 4.420 nan 0.000 0.276 120 P C -0.784 176.604 177.300 0.146 0.000 1.264 120 P CA -0.011 63.135 63.100 0.077 0.000 0.769 120 P CB 0.688 32.404 31.700 0.027 0.000 0.840 121 T N 0.063 114.665 114.554 0.080 0.000 2.868 121 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 121 T C 0.306 175.022 174.700 0.027 0.000 1.224 121 T CA -0.781 61.372 62.100 0.088 0.000 1.012 121 T CB 1.576 70.467 68.868 0.038 0.000 1.221 121 T HN 0.316 nan 8.240 nan 0.000 0.499 122 G N -0.579 108.239 108.800 0.030 0.000 2.508 122 G HA2 0.636 4.596 3.960 -0.000 0.000 0.278 122 G HA3 0.636 4.596 3.960 -0.000 0.000 0.278 122 G C 0.728 175.621 174.900 -0.012 0.000 1.389 122 G CA -0.082 45.023 45.100 0.008 0.000 1.050 122 G HN 1.919 nan 8.290 nan 0.000 0.522 123 G N -2.919 105.873 108.800 -0.013 0.000 2.877 123 G HA2 0.362 4.322 3.960 -0.000 0.000 0.279 123 G HA3 0.362 4.322 3.960 -0.000 0.000 0.279 123 G C 0.293 175.168 174.900 -0.041 0.000 1.431 123 G CA 0.814 45.900 45.100 -0.023 0.000 0.883 123 G HN 1.653 nan 8.290 nan 0.000 0.547 124 E N -0.669 119.505 120.200 -0.043 0.000 2.511 124 E HA 0.764 5.114 4.350 -0.000 0.000 0.214 124 E C 0.557 177.101 176.600 -0.094 0.000 1.062 124 E CA 1.066 57.436 56.400 -0.050 0.000 1.213 124 E CB 0.558 30.246 29.700 -0.020 0.000 1.214 124 E HN 2.305 nan 8.360 nan 0.000 0.441 125 A N 0.251 122.966 122.820 -0.175 0.000 2.386 125 A HA 0.823 5.143 4.320 -0.000 0.000 0.311 125 A C -0.879 176.525 177.584 -0.300 0.000 1.068 125 A CA -0.521 51.315 52.037 -0.334 0.000 0.743 125 A CB 1.024 19.616 19.000 -0.681 0.000 1.258 125 A HN 0.276 nan 8.150 nan 0.000 0.429 126 I N 1.134 121.534 120.570 -0.284 0.000 2.460 126 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 126 I C 0.585 176.576 176.117 -0.210 0.000 0.989 126 I CA -0.085 61.096 61.300 -0.198 0.000 1.173 126 I CB 1.929 39.850 38.000 -0.131 0.000 1.338 126 I HN 0.756 nan 8.210 nan 0.000 0.456 127 A N 6.262 128.990 122.820 -0.153 0.000 2.374 127 A HA 1.029 5.349 4.320 -0.000 0.000 0.317 127 A C -0.551 176.988 177.584 -0.074 0.000 1.094 127 A CA -0.622 51.335 52.037 -0.132 0.000 0.765 127 A CB 1.513 20.416 19.000 -0.163 0.000 1.268 127 A HN 0.782 nan 8.150 nan 0.000 0.438 128 R N 1.183 121.656 120.500 -0.045 0.000 2.690 128 R HA 0.541 4.881 4.340 -0.000 0.000 0.269 128 R C -2.250 174.079 176.300 0.048 0.000 1.037 128 R CA -0.824 55.277 56.100 0.001 0.000 0.877 128 R CB 0.725 31.036 30.300 0.019 0.000 1.255 128 R HN 0.498 nan 8.270 nan 0.000 0.467 129 L N 2.541 123.828 121.223 0.106 0.000 2.272 129 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 129 L C -0.398 176.718 176.870 0.410 0.000 1.032 129 L CA -0.891 54.092 54.840 0.237 0.000 0.810 129 L CB 1.386 43.597 42.059 0.253 0.000 1.205 129 L HN 0.388 nan 8.230 nan 0.000 0.422 130 L N 3.411 124.808 121.223 0.290 0.000 2.307 130 L HA 0.394 4.733 4.340 -0.000 0.000 0.284 130 L C -0.812 176.178 176.870 0.200 0.000 1.023 130 L CA -0.300 54.678 54.840 0.230 0.000 0.810 130 L CB 1.866 43.969 42.059 0.073 0.000 1.231 130 L HN 0.618 nan 8.230 nan 0.000 0.423 131 W N 6.795 128.020 121.300 -0.124 0.000 2.296 131 W HA 0.533 5.193 4.660 -0.000 0.000 0.316 131 W C -1.606 174.789 176.519 -0.206 0.000 1.022 131 W CA -0.799 56.374 57.345 -0.286 0.000 1.324 131 W CB 1.180 30.165 29.460 -0.792 0.000 1.227 131 W HN 0.311 nan 8.180 nan 0.000 0.409 132 I N 9.046 129.543 120.570 -0.122 0.000 2.382 132 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 132 I C -2.001 174.048 176.117 -0.112 0.000 1.002 132 I CA -2.193 59.072 61.300 -0.058 0.000 1.135 132 I CB 2.063 40.013 38.000 -0.085 0.000 1.288 132 I HN 0.106 nan 8.210 nan 0.000 0.448 133 P HA 0.119 nan 4.420 nan 0.000 0.272 133 P C 0.185 177.478 177.300 -0.011 0.000 1.230 133 P CA -0.309 62.796 63.100 0.008 0.000 0.788 133 P CB 0.580 32.329 31.700 0.082 0.000 0.949 134 G N 0.651 109.444 108.800 -0.012 0.000 2.353 134 G HA2 0.304 4.264 3.960 -0.000 0.000 0.239 134 G HA3 0.304 4.264 3.960 -0.000 0.000 0.239 134 G C 1.065 175.971 174.900 0.009 0.000 1.295 134 G CA 0.400 45.499 45.100 -0.002 0.000 0.884 134 G HN 0.846 nan 8.290 nan 0.000 0.537 135 G N 1.154 109.962 108.800 0.014 0.000 2.299 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 135 G C 0.616 175.524 174.900 0.015 0.000 1.027 135 G CA 0.765 45.874 45.100 0.015 0.000 0.619 135 G HN 0.887 nan 8.290 nan 0.000 0.513 136 Q N 0.316 120.123 119.800 0.012 0.000 2.162 136 Q HA 0.742 5.082 4.340 -0.000 0.000 0.197 136 Q C 0.111 176.114 176.000 0.005 0.000 1.013 136 Q CA 0.082 55.890 55.803 0.009 0.000 1.040 136 Q CB 1.384 30.127 28.738 0.009 0.000 1.114 136 Q HN 1.059 nan 8.270 nan 0.000 0.547 137 A N 0.095 122.914 122.820 -0.002 0.000 2.539 137 A HA 0.521 4.841 4.320 -0.000 0.000 0.296 137 A C -1.417 176.149 177.584 -0.029 0.000 1.073 137 A CA -0.629 51.401 52.037 -0.011 0.000 0.700 137 A CB 1.467 20.472 19.000 0.007 0.000 1.296 137 A HN 0.438 nan 8.150 nan 0.000 0.405 138 V N 4.055 123.930 119.914 -0.064 0.000 2.439 138 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 138 V C -1.748 174.329 176.094 -0.030 0.000 1.040 138 V CA -0.746 61.510 62.300 -0.074 0.000 1.002 138 V CB 0.535 32.268 31.823 -0.150 0.000 1.000 138 V HN 0.788 nan 8.190 nan 0.000 0.477 139 P HA 0.480 nan 4.420 nan 0.000 0.275 139 P C -0.502 176.774 177.300 -0.041 0.000 1.228 139 P CA 0.288 63.379 63.100 -0.015 0.000 0.786 139 P CB 0.972 32.663 31.700 -0.016 0.000 0.927 140 D N -2.062 118.311 120.400 -0.046 0.000 2.623 140 D HA 0.598 5.238 4.640 -0.000 0.000 0.241 140 D C -1.016 175.195 176.300 -0.148 0.000 1.241 140 D CA -0.299 53.613 54.000 -0.147 0.000 0.788 140 D CB 1.050 41.644 40.800 -0.344 0.000 1.413 140 D HN 0.784 nan 8.370 nan 0.000 0.429 141 H N -1.655 117.262 119.070 -0.256 0.000 2.622 141 H HA 0.867 5.423 4.556 -0.000 0.000 0.363 141 H C 0.608 175.737 175.328 -0.331 0.000 1.151 141 H CA -0.551 55.339 56.048 -0.265 0.000 1.184 141 H CB 1.811 31.391 29.762 -0.304 0.000 1.643 141 H HN 1.273 nan 8.280 nan 0.000 0.531 142 G N 2.438 111.134 108.800 -0.174 0.000 2.428 142 G HA2 0.273 4.233 3.960 -0.000 0.000 0.293 142 G HA3 0.273 4.233 3.960 -0.000 0.000 0.293 142 G C -0.023 174.802 174.900 -0.125 0.000 1.059 142 G CA -0.135 44.912 45.100 -0.088 0.000 1.194 142 G HN 0.865 nan 8.290 nan 0.000 0.435 143 H N 1.640 120.701 119.070 -0.016 0.000 2.830 143 H HA 0.122 4.678 4.556 -0.000 0.000 0.382 143 H C 1.996 177.330 175.328 0.011 0.000 1.423 143 H CA 0.719 56.765 56.048 -0.004 0.000 1.464 143 H CB 0.648 30.411 29.762 0.001 0.000 1.495 143 H HN 0.559 nan 8.280 nan 0.000 0.617 144 R N 1.207 121.817 120.500 0.184 0.000 2.119 144 R HA 0.029 4.369 4.340 -0.000 0.000 0.222 144 R C 1.625 177.982 176.300 0.094 0.000 1.088 144 R CA 1.338 57.501 56.100 0.105 0.000 0.984 144 R CB -0.704 29.651 30.300 0.092 0.000 0.884 144 R HN 0.688 nan 8.270 nan 0.000 0.447 145 G N -1.060 107.810 108.800 0.117 0.000 3.306 145 G HA2 0.503 4.463 3.960 -0.000 0.000 0.202 145 G HA3 0.503 4.463 3.960 -0.000 0.000 0.202 145 G C -0.420 174.524 174.900 0.073 0.000 1.673 145 G CA 0.220 45.371 45.100 0.085 0.000 0.776 145 G HN 0.478 nan 8.290 nan 0.000 0.740 146 L N 0.048 121.308 121.223 0.063 0.000 2.362 146 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 146 L C -0.268 176.649 176.870 0.078 0.000 0.998 146 L CA -0.511 54.329 54.840 -0.001 0.000 0.820 146 L CB 1.751 43.696 42.059 -0.190 0.000 1.270 146 L HN 0.610 nan 8.230 nan 0.000 0.415 147 E N 5.763 126.001 120.200 0.064 0.000 2.171 147 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 147 E C -1.565 175.076 176.600 0.068 0.000 0.916 147 E CA -0.527 55.926 56.400 0.088 0.000 0.774 147 E CB 1.850 31.589 29.700 0.066 0.000 1.128 147 E HN 0.693 nan 8.360 nan 0.000 0.403 148 L N 2.200 123.495 121.223 0.119 0.000 2.333 148 L HA 0.677 5.017 4.340 -0.000 0.000 0.280 148 L C -0.363 176.529 176.870 0.035 0.000 1.004 148 L CA -0.858 54.020 54.840 0.064 0.000 0.820 148 L CB 2.367 44.500 42.059 0.123 0.000 1.247 148 L HN 0.627 nan 8.230 nan 0.000 0.416 149 T N 3.830 118.377 114.554 -0.012 0.000 2.861 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 149 T C -1.018 173.678 174.700 -0.007 0.000 1.003 149 T CA -0.447 61.651 62.100 -0.003 0.000 0.977 149 T CB 2.279 71.149 68.868 0.004 0.000 0.996 149 T HN 0.259 nan 8.240 nan 0.000 0.448 150 L N 4.025 125.270 121.223 0.036 0.000 2.372 150 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 150 L C -0.917 176.011 176.870 0.096 0.000 0.988 150 L CA -0.686 54.186 54.840 0.054 0.000 0.833 150 L CB 1.450 43.546 42.059 0.062 0.000 1.236 150 L HN 0.475 nan 8.230 nan 0.000 0.410 151 V N 6.846 126.830 119.914 0.117 0.000 2.508 151 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 151 V C 1.155 177.301 176.094 0.087 0.000 1.041 151 V CA 0.032 62.411 62.300 0.132 0.000 1.016 151 V CB 1.012 32.912 31.823 0.128 0.000 0.984 151 V HN 0.828 nan 8.190 nan 0.000 0.478 152 L N 3.109 124.372 121.223 0.066 0.000 2.575 152 L HA 0.361 4.701 4.340 -0.000 0.000 0.228 152 L C 0.747 177.629 176.870 0.020 0.000 1.075 152 L CA 0.502 55.371 54.840 0.049 0.000 0.867 152 L CB 0.254 42.347 42.059 0.057 0.000 1.097 152 L HN 0.718 nan 8.230 nan 0.000 0.485 153 Q N -0.870 118.927 119.800 -0.005 0.000 2.426 153 Q HA 0.450 4.790 4.340 -0.000 0.000 0.278 153 Q C -0.065 175.909 176.000 -0.044 0.000 1.007 153 Q CA 0.166 55.944 55.803 -0.041 0.000 0.850 153 Q CB 2.312 30.990 28.738 -0.099 0.000 1.427 153 Q HN 0.129 nan 8.270 nan 0.000 0.391 154 G N 1.448 110.226 108.800 -0.037 0.000 2.550 154 G HA2 0.084 4.044 3.960 -0.000 0.000 0.277 154 G HA3 0.084 4.044 3.960 -0.000 0.000 0.277 154 G C -0.371 174.538 174.900 0.015 0.000 1.190 154 G CA 0.072 45.158 45.100 -0.024 0.000 0.971 154 G HN 1.661 nan 8.290 nan 0.000 0.559 155 A N -1.907 120.945 122.820 0.052 0.000 2.490 155 A HA 0.943 5.263 4.320 -0.000 0.000 0.292 155 A C -0.931 176.765 177.584 0.187 0.000 1.047 155 A CA 0.445 52.522 52.037 0.066 0.000 0.632 155 A CB 0.479 19.471 19.000 -0.014 0.000 1.323 155 A HN 2.538 nan 8.150 nan 0.000 0.448 156 F N -1.394 118.593 119.950 0.062 0.000 2.665 156 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 156 F C -0.718 175.146 175.800 0.107 0.000 1.112 156 F CA -0.810 57.226 58.000 0.060 0.000 0.972 156 F CB 1.461 40.486 39.000 0.041 0.000 1.295 156 F HN 0.562 nan 8.300 nan 0.000 0.440 157 R N 1.920 122.578 120.500 0.264 0.000 2.207 157 R HA 0.541 4.881 4.340 -0.000 0.000 0.334 157 R C -0.240 176.193 176.300 0.222 0.000 1.013 157 R CA 0.201 56.389 56.100 0.147 0.000 0.858 157 R CB 0.988 31.325 30.300 0.060 0.000 1.094 157 R HN 1.032 nan 8.270 nan 0.000 0.457 158 D N 1.588 122.113 120.400 0.209 0.000 2.432 158 D HA 0.337 4.977 4.640 -0.000 0.000 0.258 158 D C 1.013 177.346 176.300 0.055 0.000 1.146 158 D CA 0.154 54.250 54.000 0.161 0.000 1.015 158 D CB 0.602 41.560 40.800 0.264 0.000 1.107 158 D HN 0.596 nan 8.370 nan 0.000 0.529 159 E N -1.814 118.398 120.200 0.021 0.000 2.216 159 E HA 0.187 4.537 4.350 -0.000 0.000 0.192 159 E C 2.380 178.969 176.600 -0.019 0.000 0.973 159 E CA 1.483 57.882 56.400 -0.002 0.000 0.851 159 E CB -1.364 28.335 29.700 -0.000 0.000 0.804 159 E HN 0.910 nan 8.360 nan 0.000 0.477 160 T N -0.854 113.696 114.554 -0.007 0.000 2.996 160 T HA 0.343 4.693 4.350 -0.000 0.000 0.271 160 T C 0.981 175.649 174.700 -0.054 0.000 1.126 160 T CA 2.432 64.526 62.100 -0.010 0.000 1.103 160 T CB -0.925 67.955 68.868 0.020 0.000 0.870 160 T HN 0.955 nan 8.240 nan 0.000 0.528 161 D N -1.485 118.844 120.400 -0.118 0.000 2.896 161 D HA 0.607 5.247 4.640 -0.000 0.000 0.326 161 D C -0.962 175.071 176.300 -0.445 0.000 1.348 161 D CA -0.297 53.532 54.000 -0.286 0.000 0.746 161 D CB 0.540 41.100 40.800 -0.399 0.000 1.307 161 D HN 0.483 nan 8.370 nan 0.000 0.447 162 R N -0.806 119.313 120.500 -0.636 0.000 2.892 162 R HA 0.854 5.194 4.340 -0.000 0.000 0.265 162 R C -1.650 174.013 176.300 -1.060 0.000 1.025 162 R CA -0.625 55.123 56.100 -0.587 0.000 0.982 162 R CB 1.333 31.465 30.300 -0.280 0.000 1.185 162 R HN 0.524 nan 8.270 nan 0.000 0.484 163 F N 0.715 120.362 119.950 -0.505 0.000 2.671 163 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 163 F C 0.429 176.000 175.800 -0.382 0.000 1.189 163 F CA -0.580 57.091 58.000 -0.549 0.000 0.988 163 F CB 2.215 40.631 39.000 -0.974 0.000 1.258 163 F HN 0.668 nan 8.300 nan 0.000 0.471 164 G N 0.858 109.632 108.800 -0.043 0.000 2.705 164 G HA2 0.644 4.603 3.960 -0.000 0.000 0.299 164 G HA3 0.644 4.603 3.960 -0.000 0.000 0.299 164 G C -0.610 174.306 174.900 0.027 0.000 1.315 164 G CA -0.928 44.162 45.100 -0.017 0.000 1.045 164 G HN 0.858 nan 8.290 nan 0.000 0.517 165 A N -1.201 121.635 122.820 0.026 0.000 2.581 165 A HA 0.429 4.749 4.320 -0.000 0.000 0.257 165 A C 1.737 179.359 177.584 0.062 0.000 1.022 165 A CA 1.721 53.782 52.037 0.040 0.000 0.812 165 A CB -0.923 18.092 19.000 0.025 0.000 0.918 165 A HN 2.675 nan 8.150 nan 0.000 0.516 166 G N 2.092 110.946 108.800 0.090 0.000 2.241 166 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 166 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 166 G C 0.105 175.141 174.900 0.227 0.000 0.998 166 G CA 0.335 45.520 45.100 0.141 0.000 0.621 166 G HN 0.846 nan 8.290 nan 0.000 0.519 167 D N 0.361 120.852 120.400 0.151 0.000 2.372 167 D HA 0.487 5.127 4.640 -0.000 0.000 0.243 167 D C 0.108 176.446 176.300 0.063 0.000 1.121 167 D CA 0.273 54.362 54.000 0.148 0.000 0.898 167 D CB 1.697 42.620 40.800 0.205 0.000 1.202 167 D HN 0.371 nan 8.370 nan 0.000 0.428 168 I N 1.144 121.684 120.570 -0.050 0.000 2.509 168 I HA 0.202 4.372 4.170 -0.000 0.000 0.293 168 I C -0.589 175.447 176.117 -0.135 0.000 1.020 168 I CA -0.690 60.517 61.300 -0.155 0.000 1.088 168 I CB 1.892 39.682 38.000 -0.350 0.000 1.267 168 I HN 0.239 nan 8.210 nan 0.000 0.430 169 E N 7.500 127.528 120.200 -0.287 0.000 2.179 169 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 169 E C -1.312 175.205 176.600 -0.139 0.000 0.945 169 E CA -0.689 55.495 56.400 -0.361 0.000 0.792 169 E CB 1.570 30.759 29.700 -0.852 0.000 1.125 169 E HN 0.594 nan 8.360 nan 0.000 0.397 170 I N 4.043 124.581 120.570 -0.054 0.000 2.555 170 I HA 0.309 4.479 4.170 -0.000 0.000 0.275 170 I C 0.101 176.225 176.117 0.012 0.000 1.082 170 I CA -0.614 60.672 61.300 -0.024 0.000 1.167 170 I CB 1.093 39.080 38.000 -0.021 0.000 1.312 170 I HN 0.495 nan 8.210 nan 0.000 0.493 171 A N 3.673 126.517 122.820 0.039 0.000 2.425 171 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 171 A C 0.109 177.728 177.584 0.058 0.000 1.077 171 A CA 0.519 52.608 52.037 0.086 0.000 0.781 171 A CB 0.104 19.200 19.000 0.160 0.000 1.020 171 A HN 0.730 nan 8.150 nan 0.000 0.494 172 D N -0.633 119.806 120.400 0.064 0.000 2.547 172 D HA 0.581 5.221 4.640 -0.000 0.000 0.231 172 D C 0.801 177.136 176.300 0.058 0.000 1.099 172 D CA 0.301 54.329 54.000 0.045 0.000 0.901 172 D CB 0.794 41.612 40.800 0.031 0.000 1.478 172 D HN 1.057 nan 8.370 nan 0.000 0.471 173 Q N -1.449 118.381 119.800 0.049 0.000 2.364 173 Q HA 0.132 4.472 4.340 -0.000 0.000 0.209 173 Q C 2.109 178.132 176.000 0.039 0.000 0.977 173 Q CA 2.547 58.379 55.803 0.048 0.000 0.885 173 Q CB -1.370 27.392 28.738 0.041 0.000 0.941 173 Q HN 1.169 nan 8.270 nan 0.000 0.464 174 E N -0.489 119.733 120.200 0.036 0.000 2.338 174 E HA 0.385 4.735 4.350 -0.000 0.000 0.197 174 E C 1.461 178.083 176.600 0.035 0.000 1.007 174 E CA 0.889 57.307 56.400 0.030 0.000 0.849 174 E CB -1.379 28.337 29.700 0.027 0.000 0.774 174 E HN 1.334 nan 8.360 nan 0.000 0.506 175 L N -0.424 120.828 121.223 0.049 0.000 2.472 175 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 175 L C 0.756 177.663 176.870 0.061 0.000 1.254 175 L CA 0.426 55.304 54.840 0.063 0.000 0.823 175 L CB -0.544 41.576 42.059 0.102 0.000 1.096 175 L HN 0.775 nan 8.230 nan 0.000 0.521 176 E N -0.607 119.632 120.200 0.065 0.000 2.263 176 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 176 E C -1.170 175.477 176.600 0.078 0.000 0.884 176 E CA -0.599 55.837 56.400 0.060 0.000 0.766 176 E CB 1.166 30.885 29.700 0.032 0.000 1.196 176 E HN 1.084 nan 8.360 nan 0.000 0.416 177 H N 0.570 119.644 119.070 0.006 0.000 2.469 177 H HA 0.757 5.313 4.556 -0.000 0.000 0.342 177 H C 0.944 176.279 175.328 0.011 0.000 1.115 177 H CA 1.072 57.126 56.048 0.011 0.000 1.204 177 H CB 2.297 32.053 29.762 -0.010 0.000 1.492 177 H HN 0.844 nan 8.280 nan 0.000 0.499 178 T N 2.433 116.958 114.554 -0.049 0.000 3.186 178 T HA 0.174 4.524 4.350 -0.000 0.000 0.292 178 T C -1.882 172.834 174.700 0.026 0.000 0.915 178 T CA -0.443 61.665 62.100 0.013 0.000 0.902 178 T CB -0.321 68.548 68.868 0.003 0.000 1.192 178 T HN 0.481 nan 8.240 nan 0.000 0.563 179 P HA 0.378 nan 4.420 nan 0.000 0.255 179 P C -0.483 176.847 177.300 0.050 0.000 1.151 179 P CA 0.614 63.758 63.100 0.074 0.000 0.767 179 P CB -0.156 31.546 31.700 0.004 0.000 0.736 180 V N 2.937 122.911 119.914 0.100 0.000 2.495 180 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 180 V C 0.488 176.659 176.094 0.127 0.000 1.031 180 V CA -1.171 61.173 62.300 0.072 0.000 0.871 180 V CB 1.924 33.781 31.823 0.057 0.000 0.988 180 V HN 0.765 nan 8.190 nan 0.000 0.432 181 A N 3.766 126.640 122.820 0.090 0.000 2.371 181 A HA 0.544 4.864 4.320 -0.000 0.000 0.257 181 A C 0.358 177.994 177.584 0.087 0.000 1.089 181 A CA -0.248 51.866 52.037 0.128 0.000 0.794 181 A CB 0.167 19.199 19.000 0.055 0.000 1.029 181 A HN 0.921 nan 8.150 nan 0.000 0.488 182 E N -0.051 120.203 120.200 0.090 0.000 2.418 182 E HA 0.345 4.694 4.350 -0.000 0.000 0.261 182 E C 0.848 177.462 176.600 0.022 0.000 1.070 182 E CA 0.138 56.565 56.400 0.045 0.000 0.931 182 E CB 0.368 30.087 29.700 0.031 0.000 0.954 182 E HN 0.757 nan 8.360 nan 0.000 0.439 183 R N 0.690 121.198 120.500 0.014 0.000 2.404 183 R HA 0.541 4.881 4.340 -0.000 0.000 0.291 183 R C 0.673 176.974 176.300 0.001 0.000 1.025 183 R CA 0.326 56.430 56.100 0.007 0.000 0.991 183 R CB 0.908 31.213 30.300 0.008 0.000 1.053 183 R HN 0.790 nan 8.270 nan 0.000 0.479 184 G N -0.080 108.719 108.800 -0.002 0.000 1.828 184 G HA2 0.007 3.967 3.960 -0.000 0.000 0.128 184 G HA3 0.007 3.967 3.960 -0.000 0.000 0.128 184 G C -0.496 174.397 174.900 -0.011 0.000 2.299 184 G CA 0.042 45.139 45.100 -0.005 0.000 1.389 184 G HN 0.716 nan 8.290 nan 0.000 0.437 185 L N 1.329 122.537 121.223 -0.025 0.000 2.313 185 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 185 L C -0.756 176.061 176.870 -0.088 0.000 1.010 185 L CA -0.816 53.996 54.840 -0.047 0.000 0.814 185 L CB 1.815 43.843 42.059 -0.051 0.000 1.304 185 L HN 0.393 nan 8.230 nan 0.000 0.441 186 D N 0.212 120.517 120.400 -0.159 0.000 2.348 186 D HA 0.093 4.733 4.640 -0.000 0.000 0.253 186 D C -0.575 175.505 176.300 -0.366 0.000 1.161 186 D CA 0.084 53.907 54.000 -0.296 0.000 0.876 186 D CB 0.875 41.388 40.800 -0.479 0.000 1.160 186 D HN 0.335 nan 8.370 nan 0.000 0.459 187 C N 5.965 125.102 119.300 -0.271 0.000 2.383 187 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 187 C C -0.136 174.703 174.990 -0.252 0.000 1.173 187 C CA -0.732 58.185 59.018 -0.169 0.000 1.645 187 C CB -2.079 25.661 27.740 -0.000 0.000 2.221 187 C HN 0.440 nan 8.230 nan 0.000 0.528 188 I N 6.442 126.854 120.570 -0.264 0.000 2.353 188 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 188 I C 0.361 176.471 176.117 -0.012 0.000 0.992 188 I CA -0.091 61.094 61.300 -0.192 0.000 1.268 188 I CB 0.862 38.737 38.000 -0.209 0.000 1.387 188 I HN 0.561 nan 8.210 nan 0.000 0.478 189 C N 5.503 124.829 119.300 0.042 0.000 2.913 189 C HA 0.675 5.135 4.460 -0.000 0.000 0.322 189 C C -0.506 174.536 174.990 0.086 0.000 1.292 189 C CA -0.694 58.366 59.018 0.071 0.000 1.649 189 C CB 1.952 29.720 27.740 0.046 0.000 2.139 189 C HN 0.595 nan 8.230 nan 0.000 0.475 190 L N 2.136 123.399 121.223 0.066 0.000 2.343 190 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 190 L C -0.118 176.766 176.870 0.024 0.000 0.996 190 L CA -0.111 54.756 54.840 0.046 0.000 0.831 190 L CB 0.689 42.768 42.059 0.034 0.000 1.232 190 L HN 0.904 nan 8.230 nan 0.000 0.413 191 A N 4.098 126.923 122.820 0.008 0.000 2.384 191 A HA 1.023 5.343 4.320 -0.000 0.000 0.312 191 A C -1.075 176.488 177.584 -0.035 0.000 1.113 191 A CA -0.094 51.938 52.037 -0.007 0.000 0.779 191 A CB 1.679 20.667 19.000 -0.019 0.000 1.307 191 A HN 1.255 nan 8.150 nan 0.000 0.436 192 A N 0.796 123.602 122.820 -0.024 0.000 2.437 192 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 192 A C -0.446 177.100 177.584 -0.063 0.000 1.038 192 A CA -0.338 51.633 52.037 -0.109 0.000 0.708 192 A CB 1.188 20.123 19.000 -0.107 0.000 1.251 192 A HN 1.023 nan 8.150 nan 0.000 0.409 193 T N 1.616 116.031 114.554 -0.232 0.000 2.907 193 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 193 T C -0.935 173.620 174.700 -0.242 0.000 1.043 193 T CA -0.634 61.343 62.100 -0.205 0.000 1.003 193 T CB 1.781 70.375 68.868 -0.457 0.000 1.084 193 T HN 0.818 nan 8.240 nan 0.000 0.483 194 D N 0.000 120.396 120.400 -0.006 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.017 54.000 0.029 0.000 0.868 194 D CB 0.000 41.000 40.800 0.333 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683