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 1yde_1_C DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.922 174.900 0.036 0.000 0.946 4 G CA 0.000 45.116 45.100 0.026 0.000 0.502 5 T N 0.555 115.134 114.554 0.041 0.000 2.986 5 T HA 0.161 4.511 4.350 -0.000 0.000 0.264 5 T C 2.049 176.789 174.700 0.067 0.000 0.964 5 T CA 0.846 62.972 62.100 0.044 0.000 0.895 5 T CB 0.177 69.064 68.868 0.032 0.000 1.163 5 T HN 0.351 nan 8.240 nan 0.000 0.517 6 R N -0.759 119.792 120.500 0.085 0.000 2.275 6 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 6 R C 0.763 177.202 176.300 0.232 0.000 0.989 6 R CA 0.684 56.854 56.100 0.116 0.000 1.016 6 R CB -0.157 30.192 30.300 0.082 0.000 0.918 6 R HN 0.317 nan 8.270 nan 0.000 0.473 7 Y N 1.357 121.683 120.300 0.042 0.000 2.715 7 Y HA 0.460 5.010 4.550 -0.000 0.000 0.255 7 Y C -0.068 175.865 175.900 0.056 0.000 1.139 7 Y CA -1.878 56.265 58.100 0.072 0.000 1.151 7 Y CB 0.385 38.935 38.460 0.150 0.000 1.201 7 Y HN 0.202 nan 8.280 nan 0.000 0.556 8 A N -0.030 122.823 122.820 0.055 0.000 2.565 8 A HA 0.388 4.708 4.320 -0.000 0.000 0.237 8 A C 1.630 179.163 177.584 -0.086 0.000 1.053 8 A CA 1.219 53.250 52.037 -0.010 0.000 0.755 8 A CB -0.670 18.335 19.000 0.008 0.000 0.980 8 A HN 1.275 nan 8.150 nan 0.000 0.506 9 G N 1.264 110.010 108.800 -0.090 0.000 2.179 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 9 G C 0.231 175.029 174.900 -0.171 0.000 0.977 9 G CA 0.707 45.743 45.100 -0.106 0.000 0.641 9 G HN 0.787 nan 8.290 nan 0.000 0.533 10 K N 0.012 120.252 120.400 -0.265 0.000 2.156 10 K HA 0.704 5.024 4.320 -0.000 0.000 0.250 10 K C -0.281 176.166 176.600 -0.254 0.000 0.955 10 K CA -0.744 55.319 56.287 -0.374 0.000 0.855 10 K CB 2.692 34.635 32.500 -0.929 0.000 1.101 10 K HN 0.106 nan 8.250 nan 0.000 0.434 11 V N 2.129 121.920 119.914 -0.206 0.000 2.384 11 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 11 V C -0.426 175.582 176.094 -0.144 0.000 1.020 11 V CA -0.897 61.291 62.300 -0.186 0.000 0.850 11 V CB 1.696 33.440 31.823 -0.131 0.000 0.987 11 V HN 0.407 nan 8.190 nan 0.000 0.436 12 V N 5.535 125.342 119.914 -0.178 0.000 2.487 12 V HA 0.471 4.590 4.120 -0.000 0.000 0.298 12 V C -0.249 175.729 176.094 -0.193 0.000 1.028 12 V CA -0.692 61.470 62.300 -0.230 0.000 0.860 12 V CB 2.097 33.645 31.823 -0.459 0.000 0.991 12 V HN 0.577 nan 8.190 nan 0.000 0.427 13 V N 5.561 125.383 119.914 -0.154 0.000 2.370 13 V HA 0.444 4.563 4.120 -0.000 0.000 0.279 13 V C -0.157 175.876 176.094 -0.103 0.000 1.029 13 V CA -0.441 61.799 62.300 -0.099 0.000 0.870 13 V CB 1.781 33.565 31.823 -0.064 0.000 0.984 13 V HN 0.626 nan 8.190 nan 0.000 0.451 14 V N 4.682 124.560 119.914 -0.060 0.000 2.350 14 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 14 V C 0.462 176.570 176.094 0.023 0.000 1.014 14 V CA -0.540 61.749 62.300 -0.018 0.000 0.831 14 V CB 1.945 33.776 31.823 0.014 0.000 1.000 14 V HN 1.004 nan 8.190 nan 0.000 0.433 15 T N 0.926 115.496 114.554 0.027 0.000 2.910 15 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 15 T C 1.097 175.838 174.700 0.067 0.000 1.015 15 T CA 0.331 62.457 62.100 0.044 0.000 1.094 15 T CB 1.398 70.287 68.868 0.036 0.000 0.968 15 T HN 1.828 nan 8.240 nan 0.000 0.521 16 G N 1.030 109.879 108.800 0.082 0.000 2.305 16 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.287 16 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.287 16 G C 0.770 175.726 174.900 0.093 0.000 1.036 16 G CA 0.103 45.257 45.100 0.090 0.000 0.887 16 G HN 1.464 nan 8.290 nan 0.000 0.505 17 G N -0.709 108.153 108.800 0.103 0.000 3.042 17 G HA2 0.400 4.360 3.960 -0.000 0.000 0.212 17 G HA3 0.400 4.360 3.960 -0.000 0.000 0.212 17 G C 1.411 176.370 174.900 0.099 0.000 1.166 17 G CA 0.951 46.112 45.100 0.103 0.000 0.767 17 G HN 1.098 nan 8.290 nan 0.000 0.546 18 G N 0.445 109.300 108.800 0.092 0.000 2.484 18 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 18 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 18 G C 0.902 175.818 174.900 0.028 0.000 1.130 18 G CA 0.441 45.569 45.100 0.047 0.000 0.784 18 G HN 0.646 nan 8.290 nan 0.000 0.543 19 R N -2.686 117.840 120.500 0.043 0.000 2.762 19 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 19 R C 0.642 176.970 176.300 0.048 0.000 1.038 19 R CA 0.069 56.191 56.100 0.037 0.000 0.906 19 R CB -0.078 30.232 30.300 0.017 0.000 1.259 19 R HN 0.808 nan 8.270 nan 0.000 0.457 20 G N 1.088 109.913 108.800 0.041 0.000 2.596 20 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.295 20 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.295 20 G C 0.928 175.868 174.900 0.068 0.000 1.240 20 G CA 0.568 45.691 45.100 0.039 0.000 0.985 20 G HN 0.636 nan 8.290 nan 0.000 0.555 21 I N 1.718 122.327 120.570 0.066 0.000 2.194 21 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 21 I C 3.114 179.283 176.117 0.087 0.000 1.093 21 I CA 2.095 63.442 61.300 0.077 0.000 1.355 21 I CB -0.779 37.266 38.000 0.075 0.000 1.046 21 I HN 0.660 nan 8.210 nan 0.000 0.413 22 G N 0.343 109.195 108.800 0.086 0.000 2.440 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 22 G C 1.830 176.790 174.900 0.100 0.000 1.154 22 G CA 0.834 45.990 45.100 0.095 0.000 0.767 22 G HN 0.515 nan 8.290 nan 0.000 0.552 23 A N 0.724 123.597 122.820 0.088 0.000 1.969 23 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 23 A C 2.662 180.301 177.584 0.092 0.000 1.169 23 A CA 1.896 53.984 52.037 0.086 0.000 0.635 23 A CB -0.837 18.206 19.000 0.072 0.000 0.810 23 A HN 0.499 nan 8.150 nan 0.000 0.445 24 G N 0.013 108.868 108.800 0.091 0.000 2.408 24 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 24 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 24 G C 1.483 176.436 174.900 0.088 0.000 1.150 24 G CA 1.111 46.261 45.100 0.083 0.000 0.776 24 G HN 0.487 nan 8.290 nan 0.000 0.542 25 I N 0.170 120.814 120.570 0.122 0.000 2.233 25 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 25 I C 2.741 179.030 176.117 0.286 0.000 1.093 25 I CA 0.237 61.653 61.300 0.193 0.000 1.380 25 I CB -0.279 37.854 38.000 0.221 0.000 1.067 25 I HN -0.008 nan 8.210 nan 0.000 0.413 26 V N 1.113 121.154 119.914 0.211 0.000 2.282 26 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 26 V C 2.616 178.817 176.094 0.179 0.000 1.057 26 V CA 2.055 64.472 62.300 0.195 0.000 1.032 26 V CB -0.762 31.137 31.823 0.126 0.000 0.645 26 V HN 0.377 nan 8.190 nan 0.000 0.447 27 R N -0.310 120.263 120.500 0.121 0.000 2.075 27 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 27 R C 2.444 178.782 176.300 0.063 0.000 1.126 27 R CA 1.363 57.513 56.100 0.083 0.000 0.963 27 R CB -0.604 29.731 30.300 0.059 0.000 0.858 27 R HN 0.547 nan 8.270 nan 0.000 0.435 28 A N 0.552 123.392 122.820 0.033 0.000 1.908 28 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 28 A C 1.866 179.377 177.584 -0.122 0.000 1.181 28 A CA 1.316 53.309 52.037 -0.074 0.000 0.627 28 A CB -0.571 18.340 19.000 -0.148 0.000 0.818 28 A HN 0.215 nan 8.150 nan 0.000 0.445 29 F N -0.596 119.373 119.950 0.032 0.000 2.206 29 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 29 F C 2.441 178.272 175.800 0.052 0.000 1.090 29 F CA 1.241 59.271 58.000 0.049 0.000 1.323 29 F CB -0.440 38.594 39.000 0.056 0.000 1.028 29 F HN 0.020 nan 8.300 nan 0.000 0.492 30 V N 0.460 120.498 119.914 0.207 0.000 2.287 30 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 30 V C 2.043 178.186 176.094 0.082 0.000 1.053 30 V CA 1.999 64.370 62.300 0.119 0.000 1.027 30 V CB -0.598 31.277 31.823 0.087 0.000 0.646 30 V HN 0.352 nan 8.190 nan 0.000 0.447 31 N N -0.196 118.538 118.700 0.057 0.000 2.381 31 N HA -0.094 4.646 4.740 -0.000 0.000 0.182 31 N C 1.916 177.445 175.510 0.031 0.000 1.025 31 N CA 1.276 54.344 53.050 0.030 0.000 0.888 31 N CB -0.226 38.265 38.487 0.006 0.000 0.965 31 N HN 0.350 nan 8.380 nan 0.000 0.438 32 S N -0.643 115.083 115.700 0.044 0.000 2.515 32 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 32 S C 1.462 176.131 174.600 0.116 0.000 0.987 32 S CA 0.793 59.040 58.200 0.078 0.000 0.936 32 S CB -0.067 63.205 63.200 0.120 0.000 0.766 32 S HN 0.628 nan 8.310 nan 0.000 0.528 33 G N 0.556 109.415 108.800 0.098 0.000 2.175 33 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 33 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 33 G C 0.143 175.080 174.900 0.062 0.000 0.982 33 G CA -0.037 45.104 45.100 0.069 0.000 0.641 33 G HN 0.818 nan 8.290 nan 0.000 0.527 34 A N -0.228 122.667 122.820 0.125 0.000 2.351 34 A HA 0.777 5.097 4.320 -0.000 0.000 0.257 34 A C 0.660 178.236 177.584 -0.013 0.000 1.087 34 A CA 0.486 52.569 52.037 0.077 0.000 0.798 34 A CB 0.449 19.599 19.000 0.250 0.000 1.033 34 A HN 1.132 nan 8.150 nan 0.000 0.488 35 R N 1.103 121.523 120.500 -0.134 0.000 2.265 35 R HA 0.476 4.816 4.340 -0.000 0.000 0.314 35 R C -1.434 174.710 176.300 -0.260 0.000 1.053 35 R CA 0.157 56.094 56.100 -0.272 0.000 0.931 35 R CB 0.245 30.231 30.300 -0.524 0.000 1.024 35 R HN 0.365 nan 8.270 nan 0.000 0.457 36 V N 5.749 125.550 119.914 -0.189 0.000 2.448 36 V HA 0.374 4.493 4.120 -0.000 0.000 0.295 36 V C -0.641 175.397 176.094 -0.093 0.000 1.025 36 V CA -0.918 61.312 62.300 -0.116 0.000 0.859 36 V CB 2.000 33.818 31.823 -0.008 0.000 0.988 36 V HN 0.570 nan 8.190 nan 0.000 0.431 37 V N 6.612 126.481 119.914 -0.075 0.000 2.333 37 V HA 0.411 4.531 4.120 -0.000 0.000 0.274 37 V C 0.098 176.201 176.094 0.016 0.000 1.028 37 V CA -0.311 61.989 62.300 0.001 0.000 0.851 37 V CB 1.273 33.112 31.823 0.026 0.000 1.000 37 V HN 0.672 nan 8.190 nan 0.000 0.456 38 I N 5.190 125.806 120.570 0.076 0.000 2.379 38 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 38 I C 0.339 176.511 176.117 0.093 0.000 1.063 38 I CA 0.260 61.642 61.300 0.137 0.000 1.351 38 I CB 0.586 38.746 38.000 0.266 0.000 1.410 38 I HN 0.649 nan 8.210 nan 0.000 0.505 39 C N 7.180 126.515 119.300 0.058 0.000 2.281 39 C HA 0.649 5.109 4.460 -0.000 0.000 0.323 39 C C -0.708 174.333 174.990 0.084 0.000 1.270 39 C CA 0.012 59.026 59.018 -0.006 0.000 1.559 39 C CB -0.115 27.611 27.740 -0.024 0.000 2.239 39 C HN 0.841 nan 8.230 nan 0.000 0.488 40 D N 2.481 122.963 120.400 0.136 0.000 2.653 40 D HA 0.223 4.862 4.640 -0.000 0.000 0.258 40 D C 0.009 176.449 176.300 0.234 0.000 1.252 40 D CA -0.391 53.733 54.000 0.207 0.000 0.777 40 D CB 1.657 42.631 40.800 0.290 0.000 1.339 40 D HN 0.700 nan 8.370 nan 0.000 0.422 41 K N -0.007 120.489 120.400 0.160 0.000 2.400 41 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 41 K C 0.295 176.978 176.600 0.137 0.000 1.033 41 K CA 0.138 56.509 56.287 0.139 0.000 1.021 41 K CB 0.356 32.901 32.500 0.074 0.000 0.808 41 K HN 0.025 nan 8.250 nan 0.000 0.505 42 D N 2.681 123.154 120.400 0.122 0.000 2.470 42 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 42 D C 0.186 176.446 176.300 -0.067 0.000 1.196 42 D CA -0.026 53.995 54.000 0.035 0.000 0.979 42 D CB 0.677 41.490 40.800 0.022 0.000 1.059 42 D HN 0.193 nan 8.370 nan 0.000 0.515 43 E N 0.938 121.085 120.200 -0.089 0.000 2.106 43 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 43 E C 1.711 178.073 176.600 -0.397 0.000 0.984 43 E CA 0.705 56.888 56.400 -0.361 0.000 0.806 43 E CB 0.129 29.777 29.700 -0.088 0.000 0.750 43 E HN 0.426 nan 8.360 nan 0.000 0.458 44 S N 0.317 115.902 115.700 -0.192 0.000 2.359 44 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 44 S C 2.119 176.626 174.600 -0.155 0.000 1.035 44 S CA 1.616 59.731 58.200 -0.141 0.000 1.018 44 S CB -0.506 62.649 63.200 -0.075 0.000 0.876 44 S HN 0.341 nan 8.310 nan 0.000 0.448 45 G N 0.202 108.916 108.800 -0.143 0.000 2.404 45 G HA2 0.051 4.011 3.960 -0.000 0.000 0.215 45 G HA3 0.051 4.011 3.960 -0.000 0.000 0.215 45 G C 1.524 176.321 174.900 -0.171 0.000 1.174 45 G CA 0.780 45.813 45.100 -0.112 0.000 0.780 45 G HN 0.654 nan 8.290 nan 0.000 0.537 46 G N 0.485 109.085 108.800 -0.334 0.000 2.418 46 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 46 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 46 G C 1.941 176.576 174.900 -0.441 0.000 1.158 46 G CA 0.687 45.516 45.100 -0.451 0.000 0.771 46 G HN 0.418 nan 8.290 nan 0.000 0.545 47 R N 0.488 120.641 120.500 -0.579 0.000 2.115 47 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 47 R C 2.980 179.212 176.300 -0.113 0.000 1.111 47 R CA 0.992 56.936 56.100 -0.260 0.000 0.976 47 R CB -0.324 29.844 30.300 -0.221 0.000 0.870 47 R HN 0.362 nan 8.270 nan 0.000 0.445 48 A N 1.307 124.059 122.820 -0.113 0.000 1.873 48 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 48 A C 2.068 179.639 177.584 -0.022 0.000 1.186 48 A CA 0.940 52.945 52.037 -0.052 0.000 0.616 48 A CB -0.439 18.532 19.000 -0.048 0.000 0.823 48 A HN 0.152 nan 8.150 nan 0.000 0.442 49 L N 0.329 121.538 121.223 -0.023 0.000 2.017 49 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 49 L C 2.442 179.330 176.870 0.031 0.000 1.073 49 L CA 2.603 57.451 54.840 0.013 0.000 0.745 49 L CB -0.733 41.341 42.059 0.025 0.000 0.894 49 L HN 0.677 nan 8.230 nan 0.000 0.432 50 E N -0.815 119.407 120.200 0.037 0.000 2.085 50 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 50 E C 1.951 178.580 176.600 0.048 0.000 0.994 50 E CA 1.575 58.015 56.400 0.066 0.000 0.801 50 E CB -0.185 29.583 29.700 0.113 0.000 0.743 50 E HN 0.770 nan 8.360 nan 0.000 0.453 51 Q N 0.385 120.203 119.800 0.029 0.000 2.167 51 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 51 Q C 1.982 177.996 176.000 0.024 0.000 0.970 51 Q CA 1.729 57.547 55.803 0.025 0.000 0.855 51 Q CB -0.366 28.381 28.738 0.015 0.000 0.911 51 Q HN 0.530 nan 8.270 nan 0.000 0.438 52 E N 1.302 121.515 120.200 0.023 0.000 2.122 52 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 52 E C 0.430 177.047 176.600 0.029 0.000 0.977 52 E CA 0.299 56.713 56.400 0.024 0.000 0.820 52 E CB -0.017 29.696 29.700 0.022 0.000 0.770 52 E HN 0.234 nan 8.360 nan 0.000 0.462 53 L N 2.061 123.304 121.223 0.035 0.000 2.264 53 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 53 L C -1.904 174.988 176.870 0.038 0.000 1.039 53 L CA -2.061 52.802 54.840 0.037 0.000 0.829 53 L CB 1.221 43.306 42.059 0.045 0.000 1.211 53 L HN -0.076 nan 8.230 nan 0.000 0.427 54 P HA -0.142 nan 4.420 nan 0.000 0.218 54 P C 1.497 178.814 177.300 0.028 0.000 1.148 54 P CA 0.964 64.083 63.100 0.033 0.000 0.822 54 P CB 0.314 32.030 31.700 0.028 0.000 0.784 55 G N -1.211 107.602 108.800 0.021 0.000 2.679 55 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 55 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 55 G C 0.496 175.389 174.900 -0.013 0.000 1.137 55 G CA 0.413 45.513 45.100 -0.000 0.000 0.787 55 G HN 0.462 nan 8.290 nan 0.000 0.534 56 A N -0.475 122.358 122.820 0.022 0.000 2.325 56 A HA 0.770 5.090 4.320 -0.000 0.000 0.333 56 A C -1.064 176.562 177.584 0.070 0.000 1.155 56 A CA -0.440 51.619 52.037 0.037 0.000 0.814 56 A CB 2.185 21.221 19.000 0.061 0.000 1.206 56 A HN 0.216 nan 8.150 nan 0.000 0.482 57 V N 1.600 121.570 119.914 0.092 0.000 2.789 57 V HA 0.499 4.619 4.120 -0.000 0.000 0.311 57 V C -1.305 174.904 176.094 0.192 0.000 1.073 57 V CA -0.427 61.963 62.300 0.150 0.000 0.921 57 V CB 1.931 33.871 31.823 0.195 0.000 1.009 57 V HN 0.846 nan 8.190 nan 0.000 0.426 58 F N 5.545 125.528 119.950 0.054 0.000 2.436 58 F HA 0.738 5.265 4.527 -0.000 0.000 0.340 58 F C -0.482 175.342 175.800 0.039 0.000 1.113 58 F CA -0.797 57.228 58.000 0.041 0.000 1.022 58 F CB 0.984 40.004 39.000 0.032 0.000 1.128 58 F HN 0.310 nan 8.300 nan 0.000 0.466 59 I N 7.589 127.648 120.570 -0.852 0.000 2.418 59 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 59 I C -1.018 174.417 176.117 -1.136 0.000 1.008 59 I CA -1.230 59.603 61.300 -0.778 0.000 1.104 59 I CB 1.734 39.544 38.000 -0.316 0.000 1.264 59 I HN 0.471 nan 8.210 nan 0.000 0.438 60 L N 7.639 128.302 121.223 -0.933 0.000 2.534 60 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 60 L C -0.491 176.252 176.870 -0.211 0.000 1.178 60 L CA 0.669 55.264 54.840 -0.409 0.000 0.907 60 L CB 0.386 42.413 42.059 -0.052 0.000 1.164 60 L HN 0.809 nan 8.230 nan 0.000 0.482 61 C N 5.307 124.540 119.300 -0.111 0.000 2.989 61 C HA 0.374 4.834 4.460 -0.000 0.000 0.397 61 C C -1.097 173.891 174.990 -0.005 0.000 1.022 61 C CA -0.977 58.004 59.018 -0.062 0.000 1.232 61 C CB 0.983 28.669 27.740 -0.090 0.000 1.638 61 C HN 0.889 nan 8.230 nan 0.000 0.534 62 D N 3.278 123.681 120.400 0.005 0.000 2.313 62 D HA 0.277 4.917 4.640 -0.000 0.000 0.239 62 D C 1.269 177.578 176.300 0.016 0.000 1.142 62 D CA -0.143 53.869 54.000 0.020 0.000 0.847 62 D CB 1.739 42.551 40.800 0.020 0.000 1.082 62 D HN 0.692 nan 8.370 nan 0.000 0.480 63 V N 2.006 121.935 119.914 0.024 0.000 3.141 63 V HA -0.088 4.032 4.120 -0.000 0.000 0.265 63 V C 1.797 177.911 176.094 0.034 0.000 1.126 63 V CA 1.735 64.049 62.300 0.025 0.000 1.141 63 V CB -1.359 30.483 31.823 0.032 0.000 0.743 63 V HN 0.674 nan 8.190 nan 0.000 0.492 64 T N -3.359 111.217 114.554 0.037 0.000 3.113 64 T HA 0.075 4.425 4.350 -0.000 0.000 0.256 64 T C 0.843 175.563 174.700 0.034 0.000 1.131 64 T CA 0.264 62.389 62.100 0.042 0.000 1.074 64 T CB -0.183 68.710 68.868 0.042 0.000 0.944 64 T HN 0.445 nan 8.240 nan 0.000 0.516 65 Q N 1.386 121.200 119.800 0.024 0.000 2.394 65 Q HA 0.393 4.733 4.340 -0.000 0.000 0.259 65 Q C 0.773 176.779 176.000 0.010 0.000 1.021 65 Q CA -0.344 55.469 55.803 0.016 0.000 0.805 65 Q CB 1.586 30.330 28.738 0.010 0.000 1.226 65 Q HN 0.522 nan 8.270 nan 0.000 0.476 66 E N 2.002 122.210 120.200 0.013 0.000 2.118 66 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 66 E C -0.039 176.559 176.600 -0.004 0.000 0.992 66 E CA 1.253 57.657 56.400 0.006 0.000 0.804 66 E CB 0.573 30.281 29.700 0.012 0.000 0.741 66 E HN 0.539 nan 8.360 nan 0.000 0.458 67 D N 0.338 120.736 120.400 -0.003 0.000 2.224 67 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 67 D C 1.288 177.578 176.300 -0.017 0.000 0.965 67 D CA 0.702 54.697 54.000 -0.009 0.000 0.852 67 D CB -0.236 40.560 40.800 -0.007 0.000 0.947 67 D HN 0.164 nan 8.370 nan 0.000 0.494 68 D N -0.362 120.029 120.400 -0.016 0.000 2.117 68 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 68 D C 2.123 178.402 176.300 -0.035 0.000 0.987 68 D CA 0.524 54.508 54.000 -0.026 0.000 0.829 68 D CB -0.043 40.744 40.800 -0.021 0.000 0.961 68 D HN 0.051 nan 8.370 nan 0.000 0.460 69 V N 0.480 120.378 119.914 -0.026 0.000 2.379 69 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 69 V C 2.224 178.297 176.094 -0.035 0.000 1.044 69 V CA 1.352 63.633 62.300 -0.031 0.000 1.036 69 V CB -0.299 31.509 31.823 -0.024 0.000 0.664 69 V HN 0.147 nan 8.190 nan 0.000 0.453 70 K N -0.150 120.234 120.400 -0.027 0.000 2.032 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 70 K C 2.268 178.845 176.600 -0.037 0.000 1.048 70 K CA 2.005 58.278 56.287 -0.023 0.000 0.927 70 K CB -0.465 32.026 32.500 -0.014 0.000 0.712 70 K HN 0.440 nan 8.250 nan 0.000 0.441 71 T N 2.002 116.530 114.554 -0.042 0.000 2.684 71 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 71 T C 1.771 176.425 174.700 -0.075 0.000 1.036 71 T CA 1.333 63.399 62.100 -0.056 0.000 1.148 71 T CB -0.252 68.585 68.868 -0.053 0.000 0.863 71 T HN 0.161 nan 8.240 nan 0.000 0.436 72 L N 1.260 122.438 121.223 -0.076 0.000 1.989 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 72 L C 2.420 179.234 176.870 -0.094 0.000 1.071 72 L CA 1.684 56.472 54.840 -0.087 0.000 0.749 72 L CB -0.712 41.300 42.059 -0.079 0.000 0.890 72 L HN 0.070 nan 8.230 nan 0.000 0.431 73 V N -0.155 119.703 119.914 -0.093 0.000 2.343 73 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 73 V C 2.874 178.842 176.094 -0.210 0.000 1.051 73 V CA 1.833 64.049 62.300 -0.140 0.000 1.036 73 V CB -0.951 30.812 31.823 -0.099 0.000 0.654 73 V HN 0.795 nan 8.190 nan 0.000 0.451 74 S N -0.436 115.173 115.700 -0.151 0.000 2.368 74 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 74 S C 1.950 176.455 174.600 -0.159 0.000 1.030 74 S CA 1.556 59.665 58.200 -0.151 0.000 0.999 74 S CB -0.388 62.763 63.200 -0.082 0.000 0.844 74 S HN 0.563 nan 8.310 nan 0.000 0.459 75 E N 1.075 121.191 120.200 -0.140 0.000 2.110 75 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 75 E C 2.285 178.768 176.600 -0.195 0.000 0.988 75 E CA 1.577 57.883 56.400 -0.157 0.000 0.804 75 E CB -1.026 28.594 29.700 -0.133 0.000 0.745 75 E HN 0.678 nan 8.360 nan 0.000 0.458 76 T N 1.736 116.207 114.554 -0.139 0.000 2.708 76 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 76 T C 1.910 176.552 174.700 -0.098 0.000 1.037 76 T CA 0.817 62.890 62.100 -0.044 0.000 1.146 76 T CB -0.024 68.840 68.868 -0.007 0.000 0.865 76 T HN 0.042 nan 8.240 nan 0.000 0.435 77 I N 2.189 122.634 120.570 -0.209 0.000 2.163 77 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 77 I C 2.659 178.670 176.117 -0.176 0.000 1.081 77 I CA 1.479 62.642 61.300 -0.228 0.000 1.353 77 I CB -1.222 36.537 38.000 -0.401 0.000 1.054 77 I HN 0.381 nan 8.210 nan 0.000 0.407 78 R N 1.045 121.431 120.500 -0.189 0.000 2.096 78 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 78 R C 2.251 178.411 176.300 -0.234 0.000 1.127 78 R CA 1.430 57.428 56.100 -0.169 0.000 0.968 78 R CB -0.493 29.720 30.300 -0.146 0.000 0.861 78 R HN 0.232 nan 8.270 nan 0.000 0.440 79 R N -0.749 119.518 120.500 -0.388 0.000 2.075 79 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 79 R C 1.064 176.944 176.300 -0.700 0.000 1.114 79 R CA 1.292 56.988 56.100 -0.673 0.000 0.972 79 R CB 0.051 29.654 30.300 -1.163 0.000 0.869 79 R HN 0.256 nan 8.270 nan 0.000 0.437 80 F N -1.777 118.132 119.950 -0.069 0.000 2.706 80 F HA 0.384 4.910 4.527 -0.000 0.000 0.308 80 F C 1.468 177.231 175.800 -0.061 0.000 1.095 80 F CA 0.202 58.165 58.000 -0.062 0.000 1.244 80 F CB 0.677 39.637 39.000 -0.066 0.000 1.063 80 F HN 0.168 nan 8.300 nan 0.000 0.582 81 G N 1.438 110.259 108.800 0.035 0.000 2.184 81 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 81 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 81 G C 0.423 175.336 174.900 0.022 0.000 0.975 81 G CA 0.487 45.594 45.100 0.012 0.000 0.642 81 G HN 0.586 nan 8.290 nan 0.000 0.536 82 R N -2.119 118.400 120.500 0.032 0.000 2.728 82 R HA 0.791 5.131 4.340 -0.000 0.000 0.274 82 R C -2.172 174.129 176.300 0.002 0.000 1.030 82 R CA -1.200 54.913 56.100 0.021 0.000 0.876 82 R CB 1.026 31.336 30.300 0.018 0.000 1.259 82 R HN 0.779 nan 8.270 nan 0.000 0.468 83 L N 1.549 122.775 121.223 0.006 0.000 2.528 83 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 83 L C -0.940 175.935 176.870 0.008 0.000 0.961 83 L CA -0.103 54.733 54.840 -0.007 0.000 0.866 83 L CB 2.107 44.158 42.059 -0.013 0.000 1.248 83 L HN 0.860 nan 8.230 nan 0.000 0.404 84 D N 2.418 122.807 120.400 -0.018 0.000 2.380 84 D HA 0.149 4.789 4.640 -0.000 0.000 0.212 84 D C -0.107 176.237 176.300 0.073 0.000 1.021 84 D CA 0.535 54.541 54.000 0.009 0.000 0.884 84 D CB 0.972 41.726 40.800 -0.077 0.000 1.001 84 D HN 0.405 nan 8.370 nan 0.000 0.506 85 C N 1.113 120.434 119.300 0.034 0.000 2.811 85 C HA 0.489 4.949 4.460 -0.000 0.000 0.352 85 C C -1.308 173.638 174.990 -0.072 0.000 1.098 85 C CA -0.479 58.545 59.018 0.009 0.000 1.295 85 C CB 0.926 28.689 27.740 0.038 0.000 1.758 85 C HN -0.097 nan 8.230 nan 0.000 0.488 86 V N 6.312 126.195 119.914 -0.052 0.000 2.378 86 V HA 0.466 4.585 4.120 -0.000 0.000 0.288 86 V C -0.222 175.842 176.094 -0.050 0.000 1.016 86 V CA -0.368 61.898 62.300 -0.057 0.000 0.840 86 V CB 1.706 33.513 31.823 -0.027 0.000 0.994 86 V HN 0.714 nan 8.190 nan 0.000 0.431 87 V N 5.386 125.261 119.914 -0.066 0.000 2.318 87 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 87 V C 0.206 176.306 176.094 0.010 0.000 1.030 87 V CA -0.766 61.525 62.300 -0.016 0.000 0.844 87 V CB 1.121 32.941 31.823 -0.005 0.000 1.015 87 V HN 0.801 nan 8.190 nan 0.000 0.460 88 N N 4.301 123.015 118.700 0.024 0.000 2.521 88 N HA 0.126 4.866 4.740 -0.000 0.000 0.236 88 N C 0.584 176.124 175.510 0.050 0.000 1.067 88 N CA 0.042 53.112 53.050 0.034 0.000 0.939 88 N CB 0.972 39.479 38.487 0.033 0.000 1.201 88 N HN 0.706 nan 8.380 nan 0.000 0.511 89 N N 1.057 119.792 118.700 0.058 0.000 2.227 89 N HA 0.078 4.818 4.740 -0.000 0.000 0.196 89 N C 0.027 175.587 175.510 0.083 0.000 1.142 89 N CA -0.297 52.797 53.050 0.074 0.000 0.887 89 N CB 0.457 38.993 38.487 0.082 0.000 1.022 89 N HN 0.452 nan 8.380 nan 0.000 0.500 90 A N 0.010 122.877 122.820 0.077 0.000 2.531 90 A HA 0.521 4.841 4.320 -0.000 0.000 0.236 90 A C 0.671 178.316 177.584 0.102 0.000 1.062 90 A CA 0.805 52.894 52.037 0.087 0.000 0.760 90 A CB -0.486 18.558 19.000 0.074 0.000 0.995 90 A HN 0.440 nan 8.150 nan 0.000 0.501 91 G N 0.223 109.102 108.800 0.132 0.000 2.368 91 G HA2 0.469 4.429 3.960 -0.000 0.000 0.301 91 G HA3 0.469 4.429 3.960 -0.000 0.000 0.301 91 G C -1.528 173.524 174.900 0.252 0.000 1.640 91 G CA -0.605 44.598 45.100 0.171 0.000 0.941 91 G HN 1.433 nan 8.290 nan 0.000 0.695 92 H N 0.507 119.675 119.070 0.162 0.000 2.529 92 H HA 0.657 5.213 4.556 -0.000 0.000 0.348 92 H C -0.972 174.487 175.328 0.219 0.000 1.079 92 H CA -0.759 55.382 56.048 0.154 0.000 1.198 92 H CB 1.482 31.309 29.762 0.107 0.000 1.521 92 H HN 0.538 nan 8.280 nan 0.000 0.514 93 H N 6.829 125.662 119.070 -0.395 0.000 2.690 93 H HA 0.297 4.852 4.556 -0.000 0.000 0.289 93 H C -2.360 172.440 175.328 -0.880 0.000 1.089 93 H CA -2.363 53.240 56.048 -0.741 0.000 1.299 93 H CB 0.427 29.726 29.762 -0.772 0.000 1.405 93 H HN 0.584 nan 8.280 nan 0.000 0.463 94 P HA 0.072 nan 4.420 nan 0.000 0.271 94 P C -2.363 174.883 177.300 -0.089 0.000 1.233 94 P CA -0.953 61.992 63.100 -0.258 0.000 0.789 94 P CB 0.011 31.669 31.700 -0.069 0.000 0.951 95 P HA 0.151 nan 4.420 nan 0.000 0.271 95 P C -2.508 174.765 177.300 -0.044 0.000 1.244 95 P CA -1.115 61.944 63.100 -0.068 0.000 0.793 95 P CB -1.086 30.593 31.700 -0.034 0.000 0.984 96 P HA 0.093 nan 4.420 nan 0.000 0.267 96 P C -0.723 176.567 177.300 -0.016 0.000 1.205 96 P CA 0.557 63.640 63.100 -0.028 0.000 0.765 96 P CB 0.085 31.763 31.700 -0.036 0.000 0.828 97 Q N 1.853 121.648 119.800 -0.008 0.000 2.289 97 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 97 Q C -0.711 175.284 176.000 -0.007 0.000 1.038 97 Q CA -1.097 54.702 55.803 -0.008 0.000 0.812 97 Q CB 2.132 30.864 28.738 -0.010 0.000 1.300 97 Q HN 0.251 nan 8.270 nan 0.000 0.427 98 R N 1.972 122.470 120.500 -0.003 0.000 2.738 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.268 98 R C -1.643 174.657 176.300 -0.001 0.000 1.062 98 R CA -1.385 54.715 56.100 -0.001 0.000 1.158 98 R CB 0.136 30.437 30.300 0.002 0.000 1.046 98 R HN 0.473 nan 8.270 nan 0.000 0.493 99 P HA -0.150 nan 4.420 nan 0.000 0.217 99 P C 0.192 177.502 177.300 0.016 0.000 1.150 99 P CA 1.247 64.350 63.100 0.006 0.000 0.832 99 P CB 0.235 31.943 31.700 0.013 0.000 0.787 100 E N 0.020 120.229 120.200 0.015 0.000 2.267 100 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 100 E C 1.406 178.017 176.600 0.018 0.000 0.998 100 E CA 1.071 57.482 56.400 0.017 0.000 0.830 100 E CB -0.735 28.973 29.700 0.013 0.000 0.751 100 E HN 0.488 nan 8.360 nan 0.000 0.491 101 E N 0.220 120.428 120.200 0.013 0.000 2.481 101 E HA 0.038 4.388 4.350 -0.000 0.000 0.198 101 E C 0.153 176.762 176.600 0.016 0.000 1.027 101 E CA 0.246 56.654 56.400 0.013 0.000 0.900 101 E CB 0.450 30.154 29.700 0.007 0.000 0.993 101 E HN 0.239 nan 8.360 nan 0.000 0.482 102 T N -0.640 113.925 114.554 0.017 0.000 2.874 102 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 102 T C 0.325 175.056 174.700 0.051 0.000 0.994 102 T CA -0.782 61.331 62.100 0.023 0.000 1.015 102 T CB 1.702 70.568 68.868 -0.004 0.000 1.028 102 T HN -0.004 nan 8.240 nan 0.000 0.523 103 S N -0.002 115.741 115.700 0.072 0.000 2.599 103 S HA 0.703 5.173 4.470 -0.000 0.000 0.294 103 S C 1.333 176.019 174.600 0.143 0.000 1.094 103 S CA -0.580 57.672 58.200 0.087 0.000 0.931 103 S CB 1.409 64.648 63.200 0.066 0.000 1.093 103 S HN 1.108 nan 8.310 nan 0.000 0.488 104 A N 0.957 123.852 122.820 0.124 0.000 1.933 104 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 104 A C 2.152 179.806 177.584 0.118 0.000 1.175 104 A CA 1.998 54.111 52.037 0.126 0.000 0.628 104 A CB -1.133 17.897 19.000 0.050 0.000 0.814 104 A HN 0.792 nan 8.150 nan 0.000 0.444 105 Q N -0.049 119.802 119.800 0.086 0.000 2.061 105 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 105 Q C 2.053 178.114 176.000 0.103 0.000 0.984 105 Q CA 2.167 58.014 55.803 0.073 0.000 0.846 105 Q CB -1.226 27.543 28.738 0.052 0.000 0.902 105 Q HN 0.520 nan 8.270 nan 0.000 0.421 106 G N -0.453 108.416 108.800 0.114 0.000 2.446 106 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 106 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 106 G C 1.486 176.499 174.900 0.188 0.000 1.168 106 G CA 0.737 45.911 45.100 0.123 0.000 0.771 106 G HN 0.474 nan 8.290 nan 0.000 0.551 107 F N 1.036 121.006 119.950 0.033 0.000 2.102 107 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 107 F C 3.124 178.938 175.800 0.022 0.000 1.105 107 F CA 1.062 59.079 58.000 0.027 0.000 1.239 107 F CB 0.079 39.090 39.000 0.017 0.000 0.991 107 F HN 0.029 nan 8.300 nan 0.000 0.474 108 R N 0.178 120.804 120.500 0.210 0.000 2.091 108 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 108 R C 2.133 178.494 176.300 0.103 0.000 1.136 108 R CA 2.140 58.289 56.100 0.082 0.000 0.959 108 R CB -0.553 29.765 30.300 0.030 0.000 0.856 108 R HN 0.509 nan 8.270 nan 0.000 0.437 109 Q N 0.237 120.105 119.800 0.114 0.000 2.084 109 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 109 Q C 2.104 178.176 176.000 0.120 0.000 0.978 109 Q CA 1.042 56.904 55.803 0.098 0.000 0.844 109 Q CB -0.235 28.555 28.738 0.087 0.000 0.898 109 Q HN 0.189 nan 8.270 nan 0.000 0.426 110 L N 0.784 122.102 121.223 0.158 0.000 2.093 110 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 110 L C 1.964 178.924 176.870 0.149 0.000 1.085 110 L CA 1.362 56.301 54.840 0.164 0.000 0.755 110 L CB -0.270 41.883 42.059 0.157 0.000 0.904 110 L HN 0.180 nan 8.230 nan 0.000 0.435 111 L N -0.920 120.406 121.223 0.171 0.000 2.083 111 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 111 L C 2.549 179.464 176.870 0.075 0.000 1.083 111 L CA 1.022 55.931 54.840 0.116 0.000 0.752 111 L CB -0.451 41.659 42.059 0.085 0.000 0.899 111 L HN 0.255 nan 8.230 nan 0.000 0.433 112 E N 0.205 120.450 120.200 0.075 0.000 2.058 112 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 112 E C 1.919 178.564 176.600 0.073 0.000 0.997 112 E CA 1.429 57.867 56.400 0.064 0.000 0.801 112 E CB -0.288 29.448 29.700 0.059 0.000 0.746 112 E HN 0.235 nan 8.360 nan 0.000 0.450 113 L N 0.584 121.858 121.223 0.084 0.000 2.023 113 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 113 L C 1.514 178.436 176.870 0.088 0.000 1.073 113 L CA 1.799 56.692 54.840 0.088 0.000 0.745 113 L CB -0.699 41.424 42.059 0.106 0.000 0.900 113 L HN 0.057 nan 8.230 nan 0.000 0.435 114 N N -1.022 117.730 118.700 0.087 0.000 2.354 114 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 114 N C 1.497 177.033 175.510 0.044 0.000 1.021 114 N CA 1.367 54.453 53.050 0.060 0.000 0.887 114 N CB 0.040 38.541 38.487 0.023 0.000 0.974 114 N HN 0.353 nan 8.380 nan 0.000 0.437 115 L N -0.476 120.777 121.223 0.051 0.000 2.519 115 L HA 0.325 4.665 4.340 -0.000 0.000 0.194 115 L C 1.539 178.460 176.870 0.086 0.000 1.072 115 L CA 0.764 55.632 54.840 0.047 0.000 0.845 115 L CB -0.445 41.626 42.059 0.021 0.000 1.138 115 L HN -0.064 nan 8.230 nan 0.000 0.487 116 L N -0.128 121.145 121.223 0.084 0.000 2.217 116 L HA 0.025 4.364 4.340 -0.000 0.000 0.211 116 L C 2.358 179.339 176.870 0.185 0.000 1.107 116 L CA 1.006 55.932 54.840 0.144 0.000 0.783 116 L CB -1.149 40.962 42.059 0.086 0.000 0.919 116 L HN 0.493 nan 8.230 nan 0.000 0.442 117 G N -0.323 108.546 108.800 0.115 0.000 2.421 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 117 G C 1.585 176.529 174.900 0.074 0.000 1.171 117 G CA 1.239 46.390 45.100 0.084 0.000 0.775 117 G HN 0.228 nan 8.290 nan 0.000 0.543 118 T N -0.130 114.475 114.554 0.086 0.000 2.746 118 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 118 T C 1.934 176.685 174.700 0.086 0.000 1.039 118 T CA 1.440 63.584 62.100 0.073 0.000 1.142 118 T CB -0.305 68.606 68.868 0.071 0.000 0.866 118 T HN 0.423 nan 8.240 nan 0.000 0.444 119 Y N 1.983 122.287 120.300 0.008 0.000 2.114 119 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 119 Y C 2.566 178.470 175.900 0.006 0.000 1.143 119 Y CA 1.754 59.857 58.100 0.005 0.000 1.135 119 Y CB -0.931 37.532 38.460 0.003 0.000 0.980 119 Y HN 0.073 nan 8.280 nan 0.000 0.499 120 T N 1.742 116.189 114.554 -0.177 0.000 2.652 120 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 120 T C 1.790 176.373 174.700 -0.194 0.000 1.039 120 T CA 1.731 63.675 62.100 -0.261 0.000 1.153 120 T CB -0.779 68.068 68.868 -0.036 0.000 0.863 120 T HN 0.344 nan 8.240 nan 0.000 0.428 121 L N 1.097 122.265 121.223 -0.093 0.000 2.042 121 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 121 L C 2.455 179.279 176.870 -0.076 0.000 1.076 121 L CA 1.939 56.740 54.840 -0.065 0.000 0.749 121 L CB -1.324 40.717 42.059 -0.030 0.000 0.893 121 L HN 0.210 nan 8.230 nan 0.000 0.432 122 T N -0.585 113.915 114.554 -0.090 0.000 2.737 122 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 122 T C 1.874 176.508 174.700 -0.111 0.000 1.038 122 T CA 1.660 63.715 62.100 -0.074 0.000 1.144 122 T CB -0.190 68.651 68.868 -0.046 0.000 0.866 122 T HN 0.333 nan 8.240 nan 0.000 0.434 123 K N 0.748 121.019 120.400 -0.214 0.000 2.044 123 K HA -0.060 4.260 4.320 -0.000 0.000 0.210 123 K C 2.138 178.654 176.600 -0.141 0.000 1.049 123 K CA 1.310 57.457 56.287 -0.234 0.000 0.927 123 K CB -0.300 31.935 32.500 -0.442 0.000 0.713 123 K HN 0.283 nan 8.250 nan 0.000 0.443 124 L N -0.151 121.007 121.223 -0.109 0.000 2.217 124 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 124 L C 2.438 179.348 176.870 0.067 0.000 1.107 124 L CA 0.797 55.621 54.840 -0.026 0.000 0.783 124 L CB -0.333 41.713 42.059 -0.022 0.000 0.919 124 L HN 0.284 nan 8.230 nan 0.000 0.442 125 A N -0.133 122.715 122.820 0.046 0.000 2.016 125 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 125 A C 2.230 179.877 177.584 0.105 0.000 1.162 125 A CA 0.638 52.753 52.037 0.129 0.000 0.662 125 A CB -0.343 18.686 19.000 0.048 0.000 0.812 125 A HN 0.307 nan 8.150 nan 0.000 0.450 126 L N -0.335 120.874 121.223 -0.023 0.000 2.046 126 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 126 L C -0.577 176.184 176.870 -0.182 0.000 1.077 126 L CA 1.364 56.147 54.840 -0.096 0.000 0.747 126 L CB -1.220 40.760 42.059 -0.132 0.000 0.896 126 L HN 0.230 nan 8.230 nan 0.000 0.432 127 P HA -0.206 nan 4.420 nan 0.000 0.217 127 P C 0.931 177.963 177.300 -0.447 0.000 1.148 127 P CA 1.653 64.492 63.100 -0.436 0.000 0.828 127 P CB -0.039 31.284 31.700 -0.628 0.000 0.783 128 Y N -1.552 118.700 120.300 -0.080 0.000 2.314 128 Y HA 0.023 4.573 4.550 0.000 0.000 0.294 128 Y C 2.344 178.213 175.900 -0.051 0.000 1.119 128 Y CA 0.375 58.442 58.100 -0.056 0.000 1.179 128 Y CB -1.045 37.389 38.460 -0.043 0.000 1.025 128 Y HN -0.201 nan 8.280 nan 0.000 0.541 129 L N -0.062 121.209 121.223 0.080 0.000 2.046 129 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 129 L C 2.388 179.255 176.870 -0.005 0.000 1.077 129 L CA 1.436 56.295 54.840 0.032 0.000 0.747 129 L CB -0.509 41.558 42.059 0.013 0.000 0.896 129 L HN 0.184 nan 8.230 nan 0.000 0.432 130 R N 0.072 120.526 120.500 -0.077 0.000 2.091 130 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 130 R C 2.330 178.616 176.300 -0.024 0.000 1.136 130 R CA 1.400 57.444 56.100 -0.094 0.000 0.959 130 R CB -0.294 29.832 30.300 -0.289 0.000 0.856 130 R HN 0.266 nan 8.270 nan 0.000 0.437 131 K N 0.421 120.805 120.400 -0.028 0.000 2.097 131 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 131 K C 1.879 178.495 176.600 0.027 0.000 1.049 131 K CA 1.687 57.977 56.287 0.005 0.000 0.933 131 K CB 0.116 32.627 32.500 0.018 0.000 0.717 131 K HN 0.214 nan 8.250 nan 0.000 0.442 132 S N -0.192 115.528 115.700 0.033 0.000 2.535 132 S HA 0.025 4.495 4.470 -0.000 0.000 0.214 132 S C 0.070 174.691 174.600 0.035 0.000 0.980 132 S CA -0.283 57.935 58.200 0.030 0.000 0.907 132 S CB 0.178 63.395 63.200 0.029 0.000 0.790 132 S HN 0.267 nan 8.310 nan 0.000 0.510 133 Q N 0.892 120.717 119.800 0.042 0.000 2.435 133 Q HA -0.133 4.207 4.340 -0.000 0.000 0.312 133 Q C 0.611 176.648 176.000 0.061 0.000 1.333 133 Q CA 0.335 56.171 55.803 0.056 0.000 0.883 133 Q CB -2.245 26.529 28.738 0.060 0.000 1.170 133 Q HN 0.771 nan 8.270 nan 0.000 0.443 134 G N 1.132 109.966 108.800 0.056 0.000 2.516 134 G HA2 0.433 4.393 3.960 -0.000 0.000 0.276 134 G HA3 0.433 4.393 3.960 -0.000 0.000 0.276 134 G C 0.089 175.027 174.900 0.064 0.000 1.390 134 G CA 0.214 45.356 45.100 0.071 0.000 1.050 134 G HN 0.536 nan 8.290 nan 0.000 0.519 135 N N -3.420 115.318 118.700 0.064 0.000 2.610 135 N HA 0.513 5.253 4.740 -0.000 0.000 0.264 135 N C -1.620 173.906 175.510 0.027 0.000 1.348 135 N CA -0.850 52.226 53.050 0.043 0.000 0.819 135 N CB 2.213 40.724 38.487 0.040 0.000 1.521 135 N HN 0.394 nan 8.380 nan 0.000 0.497 136 V N 0.844 120.768 119.914 0.018 0.000 2.555 136 V HA 0.536 4.656 4.120 -0.000 0.000 0.302 136 V C -0.506 175.598 176.094 0.017 0.000 1.038 136 V CA -0.590 61.717 62.300 0.012 0.000 0.887 136 V CB 1.172 33.002 31.823 0.012 0.000 0.991 136 V HN 0.656 nan 8.190 nan 0.000 0.434 137 I N 4.523 125.105 120.570 0.020 0.000 2.439 137 I HA 0.429 4.599 4.170 -0.000 0.000 0.283 137 I C -0.603 175.537 176.117 0.038 0.000 1.023 137 I CA -0.494 60.828 61.300 0.037 0.000 1.100 137 I CB 1.624 39.662 38.000 0.065 0.000 1.238 137 I HN 0.522 nan 8.210 nan 0.000 0.445 138 N N 6.875 125.597 118.700 0.037 0.000 2.438 138 N HA 0.410 5.150 4.740 -0.000 0.000 0.282 138 N C -0.556 174.980 175.510 0.043 0.000 1.037 138 N CA -0.512 52.561 53.050 0.037 0.000 0.942 138 N CB 2.240 40.745 38.487 0.030 0.000 1.136 138 N HN 0.371 nan 8.380 nan 0.000 0.481 139 I N 1.245 121.845 120.570 0.049 0.000 2.291 139 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 139 I C 1.305 177.447 176.117 0.042 0.000 1.064 139 I CA 0.078 61.411 61.300 0.055 0.000 1.269 139 I CB -0.048 37.995 38.000 0.071 0.000 1.418 139 I HN 0.389 nan 8.210 nan 0.000 0.485 140 S N 4.564 120.282 115.700 0.030 0.000 2.389 140 S HA 0.590 5.060 4.470 -0.000 0.000 0.230 140 S C 0.176 174.789 174.600 0.021 0.000 1.197 140 S CA -0.176 58.024 58.200 0.001 0.000 1.092 140 S CB 0.992 64.188 63.200 -0.008 0.000 1.050 140 S HN 0.686 nan 8.310 nan 0.000 0.466 141 S N -0.783 114.924 115.700 0.012 0.000 2.556 141 S HA 0.311 4.781 4.470 -0.000 0.000 0.280 141 S C -0.030 174.597 174.600 0.046 0.000 1.141 141 S CA -0.491 57.745 58.200 0.061 0.000 0.883 141 S CB 0.922 64.197 63.200 0.124 0.000 1.103 141 S HN 0.639 nan 8.310 nan 0.000 0.453 142 L N 5.714 126.975 121.223 0.063 0.000 2.129 142 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 142 L C 2.325 179.228 176.870 0.055 0.000 1.087 142 L CA 2.992 57.862 54.840 0.050 0.000 0.757 142 L CB -0.723 41.366 42.059 0.051 0.000 0.896 142 L HN 0.889 nan 8.230 nan 0.000 0.434 143 V N -2.844 117.122 119.914 0.087 0.000 2.626 143 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 143 V C 2.407 178.523 176.094 0.037 0.000 1.067 143 V CA 1.426 63.780 62.300 0.092 0.000 1.081 143 V CB -2.064 29.867 31.823 0.179 0.000 0.686 143 V HN 0.427 nan 8.190 nan 0.000 0.468 144 G N -0.041 108.756 108.800 -0.005 0.000 2.448 144 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.219 144 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.219 144 G C 1.605 176.500 174.900 -0.009 0.000 1.127 144 G CA 1.141 46.219 45.100 -0.036 0.000 0.766 144 G HN 0.871 nan 8.290 nan 0.000 0.552 145 A N 0.702 123.526 122.820 0.007 0.000 1.911 145 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 145 A C 2.207 179.802 177.584 0.018 0.000 1.189 145 A CA 1.223 53.266 52.037 0.011 0.000 0.639 145 A CB -0.111 18.898 19.000 0.015 0.000 0.839 145 A HN 0.718 nan 8.150 nan 0.000 0.449 146 I N -4.869 115.717 120.570 0.026 0.000 4.154 146 I HA 0.552 4.722 4.170 -0.000 0.000 0.334 146 I C 0.791 176.928 176.117 0.034 0.000 1.371 146 I CA 0.144 61.462 61.300 0.030 0.000 1.110 146 I CB 0.137 38.159 38.000 0.036 0.000 1.085 146 I HN 0.427 nan 8.210 nan 0.000 0.398 147 G N 2.039 110.861 108.800 0.036 0.000 2.781 147 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.683 147 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.683 147 G C -0.954 173.981 174.900 0.059 0.000 1.390 147 G CA 0.040 45.164 45.100 0.041 0.000 0.850 147 G HN 0.846 nan 8.290 nan 0.000 0.557 148 Q N -0.668 119.171 119.800 0.064 0.000 2.426 148 Q HA 0.661 5.001 4.340 -0.000 0.000 0.278 148 Q C -0.129 175.906 176.000 0.058 0.000 1.007 148 Q CA -0.207 55.641 55.803 0.075 0.000 0.850 148 Q CB 1.594 30.405 28.738 0.121 0.000 1.427 148 Q HN 2.301 nan 8.270 nan 0.000 0.391 149 A N 2.171 125.020 122.820 0.048 0.000 2.407 149 A HA 0.262 4.582 4.320 -0.000 0.000 0.248 149 A C -0.080 177.525 177.584 0.035 0.000 1.082 149 A CA 0.601 52.658 52.037 0.034 0.000 0.785 149 A CB 0.236 19.251 19.000 0.025 0.000 1.020 149 A HN 0.968 nan 8.150 nan 0.000 0.489 150 Q N -1.328 118.485 119.800 0.022 0.000 2.475 150 Q HA -0.247 4.093 4.340 -0.000 0.000 0.280 150 Q C 0.235 176.249 176.000 0.023 0.000 1.234 150 Q CA 0.831 56.643 55.803 0.014 0.000 0.873 150 Q CB -1.897 26.846 28.738 0.008 0.000 1.256 150 Q HN 1.581 nan 8.270 nan 0.000 0.475 151 A N -0.885 121.950 122.820 0.025 0.000 3.165 151 A HA 0.408 4.728 4.320 -0.000 0.000 0.212 151 A C 0.678 178.248 177.584 -0.023 0.000 0.935 151 A CA -0.101 51.954 52.037 0.030 0.000 1.100 151 A CB 0.463 19.533 19.000 0.117 0.000 1.260 151 A HN 0.129 nan 8.150 nan 0.000 0.532 152 V N 0.828 120.693 119.914 -0.081 0.000 2.255 152 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 152 V C -0.167 175.732 176.094 -0.325 0.000 1.051 152 V CA 2.958 65.178 62.300 -0.133 0.000 1.018 152 V CB -0.795 30.971 31.823 -0.095 0.000 0.641 152 V HN 0.484 nan 8.190 nan 0.000 0.445 153 P HA -0.196 nan 4.420 nan 0.000 0.215 153 P C 1.532 178.572 177.300 -0.434 0.000 1.157 153 P CA 1.571 64.030 63.100 -1.069 0.000 0.868 153 P CB -0.148 30.999 31.700 -0.921 0.000 0.788 154 Y N 0.234 120.321 120.300 -0.355 0.000 2.145 154 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 154 Y C 2.115 177.883 175.900 -0.220 0.000 1.145 154 Y CA 1.323 59.239 58.100 -0.307 0.000 1.148 154 Y CB -1.006 37.155 38.460 -0.498 0.000 0.981 154 Y HN -0.304 nan 8.280 nan 0.000 0.507 155 V N 0.489 120.321 119.914 -0.138 0.000 2.332 155 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 155 V C 2.671 178.683 176.094 -0.137 0.000 1.055 155 V CA 1.881 64.102 62.300 -0.133 0.000 1.038 155 V CB -1.606 30.205 31.823 -0.020 0.000 0.651 155 V HN 0.586 nan 8.190 nan 0.000 0.450 156 A N 0.658 123.429 122.820 -0.082 0.000 1.883 156 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 156 A C 2.536 180.127 177.584 0.012 0.000 1.186 156 A CA 2.779 54.839 52.037 0.038 0.000 0.624 156 A CB -1.111 18.052 19.000 0.271 0.000 0.822 156 A HN 0.654 nan 8.150 nan 0.000 0.444 157 T N -2.706 111.821 114.554 -0.046 0.000 2.788 157 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 157 T C 1.804 176.414 174.700 -0.150 0.000 1.044 157 T CA 1.532 63.593 62.100 -0.066 0.000 1.139 157 T CB -0.175 68.647 68.868 -0.077 0.000 0.867 157 T HN 0.281 nan 8.240 nan 0.000 0.454 158 K N 1.159 121.393 120.400 -0.277 0.000 2.116 158 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 158 K C 2.678 179.206 176.600 -0.120 0.000 1.052 158 K CA 1.152 57.295 56.287 -0.240 0.000 0.952 158 K CB -1.208 31.071 32.500 -0.368 0.000 0.729 158 K HN 0.528 nan 8.250 nan 0.000 0.446 159 G N 1.440 110.183 108.800 -0.095 0.000 2.469 159 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 159 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 159 G C 1.682 176.564 174.900 -0.030 0.000 1.136 159 G CA 1.360 46.433 45.100 -0.044 0.000 0.759 159 G HN 0.374 nan 8.290 nan 0.000 0.562 160 A N -0.026 122.776 122.820 -0.030 0.000 1.898 160 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 160 A C 2.608 180.182 177.584 -0.017 0.000 1.181 160 A CA 1.745 53.771 52.037 -0.019 0.000 0.620 160 A CB -0.563 18.428 19.000 -0.015 0.000 0.819 160 A HN 0.258 nan 8.150 nan 0.000 0.442 161 V N -0.236 119.663 119.914 -0.025 0.000 2.343 161 V HA -0.215 3.904 4.120 -0.000 0.000 0.247 161 V C 2.738 178.829 176.094 -0.005 0.000 1.051 161 V CA 2.468 64.762 62.300 -0.011 0.000 1.036 161 V CB -1.183 30.627 31.823 -0.021 0.000 0.654 161 V HN 0.602 nan 8.190 nan 0.000 0.451 162 T N 0.280 114.826 114.554 -0.014 0.000 2.777 162 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 162 T C 2.064 176.763 174.700 -0.001 0.000 1.040 162 T CA 1.488 63.585 62.100 -0.006 0.000 1.141 162 T CB -0.376 68.486 68.868 -0.009 0.000 0.868 162 T HN 0.560 nan 8.240 nan 0.000 0.444 163 A N 1.498 124.316 122.820 -0.004 0.000 1.877 163 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 163 A C 2.318 179.905 177.584 0.004 0.000 1.186 163 A CA 1.781 53.817 52.037 -0.002 0.000 0.620 163 A CB -0.744 18.253 19.000 -0.005 0.000 0.822 163 A HN 0.501 nan 8.150 nan 0.000 0.443 164 M N -0.423 119.182 119.600 0.008 0.000 2.159 164 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 164 M C 2.035 178.352 176.300 0.027 0.000 1.063 164 M CA 2.183 57.496 55.300 0.021 0.000 1.110 164 M CB -0.432 32.187 32.600 0.031 0.000 1.374 164 M HN 0.435 nan 8.290 nan 0.000 0.411 165 T N 1.111 115.677 114.554 0.021 0.000 2.665 165 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 165 T C 1.646 176.355 174.700 0.015 0.000 1.035 165 T CA 2.001 64.113 62.100 0.020 0.000 1.151 165 T CB -0.249 68.628 68.868 0.015 0.000 0.862 165 T HN 0.495 nan 8.240 nan 0.000 0.438 166 K N 0.977 121.382 120.400 0.009 0.000 2.057 166 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 166 K C 2.738 179.343 176.600 0.008 0.000 1.050 166 K CA 1.050 57.339 56.287 0.004 0.000 0.935 166 K CB -0.315 32.185 32.500 -0.000 0.000 0.715 166 K HN 0.286 nan 8.250 nan 0.000 0.439 167 A N 1.494 124.322 122.820 0.014 0.000 1.883 167 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 167 A C 2.167 179.768 177.584 0.029 0.000 1.186 167 A CA 1.447 53.496 52.037 0.019 0.000 0.624 167 A CB -0.696 18.317 19.000 0.022 0.000 0.822 167 A HN 0.195 nan 8.150 nan 0.000 0.444 168 L N -0.761 120.483 121.223 0.035 0.000 2.056 168 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 168 L C 2.961 179.854 176.870 0.039 0.000 1.078 168 L CA 1.420 56.286 54.840 0.042 0.000 0.749 168 L CB -0.404 41.681 42.059 0.042 0.000 0.901 168 L HN 0.405 nan 8.230 nan 0.000 0.433 169 A N -0.460 122.375 122.820 0.025 0.000 1.917 169 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 169 A C 2.234 179.829 177.584 0.019 0.000 1.182 169 A CA 1.950 53.998 52.037 0.017 0.000 0.633 169 A CB -0.873 18.126 19.000 -0.001 0.000 0.819 169 A HN 0.416 nan 8.150 nan 0.000 0.448 170 L N -0.700 120.532 121.223 0.015 0.000 1.989 170 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 170 L C 2.256 179.144 176.870 0.029 0.000 1.071 170 L CA 1.718 56.566 54.840 0.013 0.000 0.749 170 L CB -0.651 41.413 42.059 0.009 0.000 0.890 170 L HN 0.302 nan 8.230 nan 0.000 0.431 171 D N -0.426 120.002 120.400 0.047 0.000 2.178 171 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 171 D C 2.028 178.411 176.300 0.140 0.000 0.980 171 D CA 1.018 55.064 54.000 0.076 0.000 0.842 171 D CB 0.010 40.859 40.800 0.081 0.000 0.948 171 D HN 0.285 nan 8.370 nan 0.000 0.472 172 E N -0.103 120.179 120.200 0.137 0.000 2.479 172 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 172 E C 1.934 178.647 176.600 0.188 0.000 1.049 172 E CA 0.048 56.583 56.400 0.224 0.000 0.870 172 E CB 0.208 29.984 29.700 0.127 0.000 0.944 172 E HN 0.256 nan 8.360 nan 0.000 0.492 173 S N 1.240 116.990 115.700 0.083 0.000 2.382 173 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 173 S C -0.754 173.848 174.600 0.003 0.000 1.027 173 S CA 0.585 58.807 58.200 0.038 0.000 0.991 173 S CB -1.418 61.786 63.200 0.007 0.000 0.823 173 S HN 0.121 nan 8.310 nan 0.000 0.469 174 P HA -0.003 nan 4.420 nan 0.000 0.222 174 P C 0.398 177.548 177.300 -0.249 0.000 1.147 174 P CA 0.922 63.895 63.100 -0.211 0.000 0.790 174 P CB -0.277 31.180 31.700 -0.404 0.000 0.780 175 Y N -1.475 118.827 120.300 0.004 0.000 2.466 175 Y HA 0.351 4.901 4.550 0.000 0.000 0.272 175 Y C 1.817 177.723 175.900 0.010 0.000 1.169 175 Y CA 0.289 58.391 58.100 0.003 0.000 1.285 175 Y CB -0.583 37.875 38.460 -0.003 0.000 1.078 175 Y HN -0.044 nan 8.280 nan 0.000 0.523 176 G N 0.722 109.603 108.800 0.135 0.000 2.179 176 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 176 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 176 G C -0.269 174.692 174.900 0.101 0.000 1.010 176 G CA 0.278 45.438 45.100 0.100 0.000 0.736 176 G HN 0.152 nan 8.290 nan 0.000 0.513 177 V N 0.731 120.717 119.914 0.120 0.000 2.364 177 V HA 0.450 4.570 4.120 -0.000 0.000 0.272 177 V C 0.982 177.113 176.094 0.061 0.000 1.036 177 V CA -0.525 61.824 62.300 0.082 0.000 0.880 177 V CB 1.099 32.963 31.823 0.067 0.000 0.991 177 V HN 0.425 nan 8.190 nan 0.000 0.460 178 R N 3.347 123.872 120.500 0.041 0.000 2.410 178 R HA 0.718 5.058 4.340 -0.000 0.000 0.288 178 R C -1.101 175.208 176.300 0.015 0.000 1.051 178 R CA -0.431 55.680 56.100 0.020 0.000 1.021 178 R CB 1.648 31.952 30.300 0.006 0.000 1.032 178 R HN 0.521 nan 8.270 nan 0.000 0.481 179 V N 3.493 123.412 119.914 0.008 0.000 2.488 179 V HA 0.362 4.482 4.120 -0.000 0.000 0.293 179 V C -0.725 175.372 176.094 0.005 0.000 1.027 179 V CA -0.927 61.379 62.300 0.011 0.000 0.862 179 V CB 1.494 33.327 31.823 0.018 0.000 1.008 179 V HN 0.791 nan 8.190 nan 0.000 0.428 180 N N 2.257 120.962 118.700 0.009 0.000 2.509 180 N HA 0.770 5.510 4.740 -0.000 0.000 0.280 180 N C -0.972 174.551 175.510 0.023 0.000 1.306 180 N CA -0.329 52.728 53.050 0.011 0.000 0.782 180 N CB 2.633 41.124 38.487 0.007 0.000 1.493 180 N HN 0.836 nan 8.380 nan 0.000 0.498 181 C N -0.864 118.452 119.300 0.027 0.000 2.802 181 C HA 0.762 5.222 4.460 -0.000 0.000 0.307 181 C C -0.441 174.574 174.990 0.043 0.000 1.222 181 C CA -0.880 58.158 59.018 0.033 0.000 1.580 181 C CB -0.061 27.694 27.740 0.024 0.000 2.119 181 C HN 0.643 nan 8.230 nan 0.000 0.479 182 I N 2.261 122.860 120.570 0.048 0.000 2.404 182 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 182 I C 0.187 176.331 176.117 0.044 0.000 0.992 182 I CA 0.113 61.444 61.300 0.052 0.000 1.149 182 I CB 2.030 40.068 38.000 0.062 0.000 1.315 182 I HN 0.774 nan 8.210 nan 0.000 0.446 183 S N 7.340 123.063 115.700 0.038 0.000 2.516 183 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 183 S C -2.427 172.197 174.600 0.039 0.000 1.251 183 S CA -1.227 56.994 58.200 0.036 0.000 1.153 183 S CB 0.642 63.859 63.200 0.028 0.000 1.009 183 S HN 0.296 nan 8.310 nan 0.000 0.479 184 P HA 0.268 nan 4.420 nan 0.000 0.272 184 P C 0.673 178.002 177.300 0.048 0.000 1.223 184 P CA -0.086 63.041 63.100 0.044 0.000 0.784 184 P CB 0.691 32.423 31.700 0.054 0.000 0.923 185 G N 1.466 110.282 108.800 0.026 0.000 3.411 185 G HA2 0.098 4.058 3.960 -0.000 0.000 0.186 185 G HA3 0.098 4.058 3.960 -0.000 0.000 0.186 185 G C -0.332 174.573 174.900 0.009 0.000 1.766 185 G CA -0.228 44.886 45.100 0.024 0.000 0.971 185 G HN 0.438 nan 8.290 nan 0.000 0.590 186 N N 1.458 120.140 118.700 -0.030 0.000 2.415 186 N HA 0.321 5.061 4.740 -0.000 0.000 0.246 186 N C -0.738 174.702 175.510 -0.117 0.000 1.078 186 N CA -0.050 52.949 53.050 -0.085 0.000 0.942 186 N CB 1.526 39.942 38.487 -0.118 0.000 1.140 186 N HN 0.080 nan 8.380 nan 0.000 0.501 187 I N 1.547 122.052 120.570 -0.109 0.000 2.404 187 I HA 0.232 4.401 4.170 -0.000 0.000 0.293 187 I C 0.294 176.340 176.117 -0.119 0.000 0.992 187 I CA -1.021 60.240 61.300 -0.066 0.000 1.149 187 I CB 1.025 39.024 38.000 -0.002 0.000 1.315 187 I HN 0.452 nan 8.210 nan 0.000 0.446 188 W N 7.450 128.590 121.300 -0.268 0.000 2.216 188 W HA 0.371 5.031 4.660 -0.000 0.000 0.326 188 W C 0.131 176.606 176.519 -0.073 0.000 1.319 188 W CA 0.472 57.652 57.345 -0.274 0.000 1.213 188 W CB 0.784 30.109 29.460 -0.225 0.000 1.171 188 W HN 0.699 nan 8.180 nan 0.000 0.557 189 T N 2.568 116.631 114.554 -0.818 0.000 2.883 189 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 189 T C -2.266 171.565 174.700 -1.448 0.000 1.117 189 T CA -1.823 59.762 62.100 -0.860 0.000 1.006 189 T CB 1.857 70.534 68.868 -0.317 0.000 1.191 189 T HN 0.178 nan 8.240 nan 0.000 0.508 190 P HA -0.064 nan 4.420 nan 0.000 0.216 190 P C 1.692 178.820 177.300 -0.286 0.000 1.150 190 P CA 0.429 63.244 63.100 -0.475 0.000 0.843 190 P CB -0.012 31.612 31.700 -0.127 0.000 0.787 191 L N -1.664 119.424 121.223 -0.226 0.000 2.017 191 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 191 L C 2.307 179.088 176.870 -0.148 0.000 1.073 191 L CA 1.731 56.487 54.840 -0.139 0.000 0.745 191 L CB -1.405 40.604 42.059 -0.084 0.000 0.894 191 L HN -0.048 nan 8.230 nan 0.000 0.432 192 W N 0.793 121.884 121.300 -0.348 0.000 2.317 192 W HA -0.319 4.340 4.660 -0.000 0.000 0.318 192 W C 2.627 178.993 176.519 -0.254 0.000 1.227 192 W CA 2.299 59.456 57.345 -0.314 0.000 1.269 192 W CB -0.215 29.006 29.460 -0.398 0.000 1.155 192 W HN 0.318 nan 8.180 nan 0.000 0.484 193 E N 0.371 120.527 120.200 -0.073 0.000 2.118 193 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 193 E C 1.862 178.400 176.600 -0.103 0.000 0.992 193 E CA 1.967 58.395 56.400 0.046 0.000 0.804 193 E CB -0.357 29.483 29.700 0.234 0.000 0.741 193 E HN 0.306 nan 8.360 nan 0.000 0.458 194 E N -0.394 119.727 120.200 -0.131 0.000 2.112 194 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 194 E C 1.961 178.458 176.600 -0.170 0.000 0.979 194 E CA 0.799 57.132 56.400 -0.112 0.000 0.814 194 E CB -0.168 29.480 29.700 -0.088 0.000 0.762 194 E HN 0.318 nan 8.360 nan 0.000 0.460 195 L N -0.180 120.893 121.223 -0.250 0.000 2.056 195 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 195 L C 2.477 179.126 176.870 -0.368 0.000 1.078 195 L CA 1.080 55.744 54.840 -0.293 0.000 0.749 195 L CB -0.688 41.168 42.059 -0.338 0.000 0.901 195 L HN 0.180 nan 8.230 nan 0.000 0.433 196 A N 0.398 122.878 122.820 -0.567 0.000 1.917 196 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 196 A C 2.494 179.909 177.584 -0.282 0.000 1.182 196 A CA 1.916 53.617 52.037 -0.561 0.000 0.633 196 A CB -0.721 17.800 19.000 -0.798 0.000 0.819 196 A HN 0.428 nan 8.150 nan 0.000 0.448 197 A N -0.665 122.032 122.820 -0.204 0.000 2.070 197 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 197 A C 1.908 179.433 177.584 -0.098 0.000 1.159 197 A CA 1.292 53.262 52.037 -0.112 0.000 0.656 197 A CB -0.485 18.470 19.000 -0.075 0.000 0.800 197 A HN 0.500 nan 8.150 nan 0.000 0.453 198 L N -0.461 120.688 121.223 -0.122 0.000 2.558 198 L HA 0.084 4.423 4.340 -0.000 0.000 0.225 198 L C 0.435 177.248 176.870 -0.096 0.000 1.128 198 L CA -0.448 54.333 54.840 -0.098 0.000 0.868 198 L CB -0.392 41.606 42.059 -0.102 0.000 1.006 198 L HN 0.320 nan 8.230 nan 0.000 0.454 199 M N 0.063 119.594 119.600 -0.114 0.000 2.226 199 M HA 0.144 4.624 4.480 -0.000 0.000 0.324 199 M C -0.992 175.269 176.300 -0.065 0.000 1.112 199 M CA -2.182 53.059 55.300 -0.098 0.000 1.176 199 M CB -0.385 32.145 32.600 -0.115 0.000 1.430 199 M HN -0.275 nan 8.290 nan 0.000 0.462 200 P HA -0.127 nan 4.420 nan 0.000 0.216 200 P C -0.095 177.188 177.300 -0.029 0.000 1.153 200 P CA 1.529 64.608 63.100 -0.035 0.000 0.858 200 P CB 0.221 31.904 31.700 -0.029 0.000 0.789 201 D N -2.644 117.738 120.400 -0.030 0.000 2.389 201 D HA 0.160 4.800 4.640 -0.000 0.000 0.256 201 D C -2.163 174.123 176.300 -0.025 0.000 1.239 201 D CA -2.217 51.771 54.000 -0.020 0.000 0.925 201 D CB 1.043 41.838 40.800 -0.009 0.000 1.145 201 D HN -0.119 nan 8.370 nan 0.000 0.542 202 P HA -0.071 nan 4.420 nan 0.000 0.217 202 P C 1.419 178.717 177.300 -0.003 0.000 1.150 202 P CA 0.743 63.816 63.100 -0.045 0.000 0.832 202 P CB 0.484 32.158 31.700 -0.044 0.000 0.787 203 R N 0.102 120.611 120.500 0.015 0.000 2.070 203 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 203 R C 2.181 178.512 176.300 0.051 0.000 1.137 203 R CA 1.830 57.953 56.100 0.039 0.000 0.945 203 R CB -1.058 29.260 30.300 0.030 0.000 0.845 203 R HN 0.052 nan 8.270 nan 0.000 0.430 204 A N -0.166 122.675 122.820 0.034 0.000 1.908 204 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 204 A C 2.232 179.849 177.584 0.056 0.000 1.181 204 A CA 2.013 54.074 52.037 0.039 0.000 0.627 204 A CB -0.731 18.282 19.000 0.022 0.000 0.818 204 A HN 0.442 nan 8.150 nan 0.000 0.445 205 S N -0.367 115.356 115.700 0.039 0.000 2.370 205 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 205 S C 1.810 176.507 174.600 0.161 0.000 1.033 205 S CA 1.516 59.746 58.200 0.051 0.000 1.011 205 S CB -0.466 62.706 63.200 -0.046 0.000 0.852 205 S HN 0.538 nan 8.310 nan 0.000 0.457 206 I N 0.765 121.443 120.570 0.181 0.000 2.202 206 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 206 I C 2.715 178.996 176.117 0.274 0.000 1.091 206 I CA 1.102 62.628 61.300 0.377 0.000 1.368 206 I CB -0.245 37.935 38.000 0.300 0.000 1.058 206 I HN 0.186 nan 8.210 nan 0.000 0.410 207 R N 0.874 121.472 120.500 0.162 0.000 2.083 207 R HA -0.266 4.074 4.340 -0.000 0.000 0.237 207 R C 2.303 178.673 176.300 0.117 0.000 1.137 207 R CA 2.120 58.289 56.100 0.115 0.000 0.951 207 R CB -0.274 30.075 30.300 0.081 0.000 0.851 207 R HN 0.366 nan 8.270 nan 0.000 0.434 208 E N -0.986 119.288 120.200 0.123 0.000 2.097 208 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 208 E C 1.762 178.443 176.600 0.135 0.000 1.000 208 E CA 1.568 58.038 56.400 0.116 0.000 0.804 208 E CB -0.298 29.465 29.700 0.105 0.000 0.740 208 E HN 0.543 nan 8.360 nan 0.000 0.454 209 G N 0.391 109.307 108.800 0.193 0.000 2.422 209 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 209 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 209 G C 1.534 176.455 174.900 0.035 0.000 1.140 209 G CA 0.675 45.867 45.100 0.153 0.000 0.775 209 G HN 0.195 nan 8.290 nan 0.000 0.545 210 M N -0.176 119.456 119.600 0.052 0.000 2.156 210 M HA 0.203 4.683 4.480 -0.000 0.000 0.264 210 M C 2.133 178.448 176.300 0.025 0.000 1.067 210 M CA 0.912 56.218 55.300 0.010 0.000 1.131 210 M CB -0.096 32.520 32.600 0.027 0.000 1.368 210 M HN 0.098 nan 8.290 nan 0.000 0.416 211 L N -0.439 120.828 121.223 0.072 0.000 2.599 211 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 211 L C 2.284 179.272 176.870 0.196 0.000 1.141 211 L CA -0.210 54.703 54.840 0.122 0.000 0.877 211 L CB -0.629 41.505 42.059 0.125 0.000 1.009 211 L HN 0.221 nan 8.230 nan 0.000 0.447 212 A N -0.057 122.844 122.820 0.136 0.000 2.168 212 A HA -0.045 4.274 4.320 -0.000 0.000 0.215 212 A C 0.910 178.576 177.584 0.136 0.000 1.152 212 A CA 0.670 52.809 52.037 0.169 0.000 0.716 212 A CB -0.141 18.917 19.000 0.096 0.000 0.794 212 A HN 0.470 nan 8.150 nan 0.000 0.465 213 Q N -2.160 117.613 119.800 -0.045 0.000 2.389 213 Q HA 0.408 4.747 4.340 -0.000 0.000 0.277 213 Q C -2.967 172.670 176.000 -0.605 0.000 1.082 213 Q CA -2.228 53.380 55.803 -0.325 0.000 0.810 213 Q CB 1.022 29.650 28.738 -0.183 0.000 1.374 213 Q HN -0.009 nan 8.270 nan 0.000 0.422 214 P HA -0.118 nan 4.420 nan 0.000 0.217 214 P C 1.267 178.386 177.300 -0.301 0.000 1.148 214 P CA 1.265 63.904 63.100 -0.767 0.000 0.828 214 P CB 0.197 31.549 31.700 -0.580 0.000 0.783 215 L N -2.412 118.673 121.223 -0.229 0.000 2.456 215 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 215 L C 1.695 178.504 176.870 -0.102 0.000 1.148 215 L CA 1.036 55.795 54.840 -0.135 0.000 0.825 215 L CB -1.246 40.745 42.059 -0.114 0.000 0.937 215 L HN 0.162 nan 8.230 nan 0.000 0.450 216 G N 1.142 109.880 108.800 -0.104 0.000 2.148 216 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 216 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 216 G C 0.283 175.156 174.900 -0.045 0.000 0.981 216 G CA 0.632 45.704 45.100 -0.048 0.000 0.670 216 G HN 0.571 nan 8.290 nan 0.000 0.528 217 R N -1.907 118.552 120.500 -0.069 0.000 2.817 217 R HA 0.845 5.185 4.340 -0.000 0.000 0.268 217 R C -0.021 176.223 176.300 -0.094 0.000 1.027 217 R CA -1.305 54.750 56.100 -0.076 0.000 0.928 217 R CB 0.815 31.066 30.300 -0.083 0.000 1.228 217 R HN 0.114 nan 8.270 nan 0.000 0.469 218 M N 0.663 120.193 119.600 -0.116 0.000 2.283 218 M HA 0.360 4.840 4.480 -0.000 0.000 0.314 218 M C 0.724 176.970 176.300 -0.090 0.000 1.153 218 M CA -0.321 54.900 55.300 -0.131 0.000 1.084 218 M CB 1.468 33.939 32.600 -0.214 0.000 1.468 218 M HN 0.871 nan 8.290 nan 0.000 0.474 219 G N 0.478 109.237 108.800 -0.068 0.000 2.562 219 G HA2 0.418 4.378 3.960 -0.000 0.000 0.275 219 G HA3 0.418 4.378 3.960 -0.000 0.000 0.275 219 G C -0.762 174.146 174.900 0.012 0.000 1.196 219 G CA -0.465 44.614 45.100 -0.036 0.000 0.908 219 G HN 0.513 nan 8.290 nan 0.000 0.524 220 Q N -0.293 119.517 119.800 0.016 0.000 2.345 220 Q HA 0.310 4.650 4.340 -0.000 0.000 0.268 220 Q C -1.736 174.305 176.000 0.068 0.000 1.054 220 Q CA -2.157 53.681 55.803 0.059 0.000 0.835 220 Q CB 2.073 30.813 28.738 0.003 0.000 1.339 220 Q HN 0.135 nan 8.270 nan 0.000 0.447 221 P HA -0.234 nan 4.420 nan 0.000 0.216 221 P C 0.763 178.098 177.300 0.057 0.000 1.154 221 P CA 2.355 65.510 63.100 0.090 0.000 0.865 221 P CB 0.269 32.043 31.700 0.123 0.000 0.789 222 A N -0.284 122.562 122.820 0.044 0.000 1.978 222 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 222 A C 2.089 179.670 177.584 -0.005 0.000 1.170 222 A CA 1.854 53.899 52.037 0.014 0.000 0.636 222 A CB -1.130 17.870 19.000 0.001 0.000 0.810 222 A HN 0.254 nan 8.150 nan 0.000 0.448 223 E N -0.500 119.698 120.200 -0.004 0.000 2.107 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 223 E C 1.925 178.520 176.600 -0.008 0.000 0.982 223 E CA 1.076 57.466 56.400 -0.018 0.000 0.809 223 E CB -0.218 29.468 29.700 -0.024 0.000 0.756 223 E HN 0.424 nan 8.360 nan 0.000 0.459 224 V N 0.992 120.914 119.914 0.013 0.000 2.427 224 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 224 V C 2.338 178.448 176.094 0.027 0.000 1.051 224 V CA 1.937 64.254 62.300 0.029 0.000 1.048 224 V CB -0.954 30.898 31.823 0.048 0.000 0.666 224 V HN 0.395 nan 8.190 nan 0.000 0.456 225 G N -0.215 108.594 108.800 0.015 0.000 2.421 225 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 225 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 225 G C 1.805 176.637 174.900 -0.113 0.000 1.171 225 G CA 1.047 46.134 45.100 -0.021 0.000 0.775 225 G HN 0.594 nan 8.290 nan 0.000 0.543 226 A N 1.336 124.107 122.820 -0.083 0.000 1.892 226 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 226 A C 2.830 180.387 177.584 -0.045 0.000 1.188 226 A CA 2.607 54.590 52.037 -0.089 0.000 0.631 226 A CB -0.921 18.040 19.000 -0.065 0.000 0.822 226 A HN 0.903 nan 8.150 nan 0.000 0.447 227 A N -0.516 122.299 122.820 -0.007 0.000 1.972 227 A HA 0.177 4.497 4.320 -0.000 0.000 0.219 227 A C 2.456 180.105 177.584 0.107 0.000 1.169 227 A CA 2.074 54.152 52.037 0.068 0.000 0.635 227 A CB -0.855 18.176 19.000 0.051 0.000 0.810 227 A HN 1.058 nan 8.150 nan 0.000 0.446 228 A N -0.698 122.139 122.820 0.028 0.000 1.897 228 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 228 A C 2.192 179.731 177.584 -0.074 0.000 1.181 228 A CA 1.531 53.605 52.037 0.062 0.000 0.620 228 A CB -0.850 18.260 19.000 0.183 0.000 0.821 228 A HN 0.347 nan 8.150 nan 0.000 0.443 229 V N -0.787 118.870 119.914 -0.428 0.000 2.407 229 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 229 V C 2.293 178.235 176.094 -0.253 0.000 1.055 229 V CA 2.148 64.070 62.300 -0.631 0.000 1.049 229 V CB -0.966 30.438 31.823 -0.698 0.000 0.662 229 V HN 0.665 nan 8.190 nan 0.000 0.455 230 F N 0.586 120.413 119.950 -0.205 0.000 2.102 230 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 230 F C 2.015 177.764 175.800 -0.085 0.000 1.105 230 F CA 1.751 59.679 58.000 -0.120 0.000 1.239 230 F CB -0.407 38.544 39.000 -0.081 0.000 0.991 230 F HN 0.046 nan 8.300 nan 0.000 0.474 231 L N 0.125 121.161 121.223 -0.312 0.000 2.046 231 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 231 L C 2.834 179.536 176.870 -0.280 0.000 1.077 231 L CA 1.260 55.891 54.840 -0.349 0.000 0.747 231 L CB -1.230 40.784 42.059 -0.075 0.000 0.896 231 L HN 0.300 nan 8.230 nan 0.000 0.432 232 A N -0.317 122.376 122.820 -0.212 0.000 1.898 232 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 232 A C 2.434 179.806 177.584 -0.354 0.000 1.181 232 A CA 2.013 53.894 52.037 -0.260 0.000 0.620 232 A CB -0.415 18.406 19.000 -0.298 0.000 0.819 232 A HN 0.510 nan 8.150 nan 0.000 0.442 233 S N -2.136 113.333 115.700 -0.385 0.000 2.506 233 S HA 0.215 4.685 4.470 -0.000 0.000 0.219 233 S C 0.967 175.509 174.600 -0.097 0.000 1.031 233 S CA 0.576 58.655 58.200 -0.202 0.000 0.911 233 S CB 0.163 63.251 63.200 -0.187 0.000 0.812 233 S HN 0.560 nan 8.310 nan 0.000 0.497 234 E N 0.257 120.315 120.200 -0.236 0.000 2.702 234 E HA 0.389 4.739 4.350 -0.000 0.000 0.225 234 E C 0.045 176.451 176.600 -0.324 0.000 0.942 234 E CA 0.226 56.515 56.400 -0.184 0.000 1.210 234 E CB 1.276 30.961 29.700 -0.025 0.000 1.143 234 E HN 0.471 nan 8.360 nan 0.000 0.544 235 A N 1.339 123.835 122.820 -0.541 0.000 3.282 235 A HA 0.191 4.511 4.320 -0.000 0.000 0.287 235 A C 0.471 177.964 177.584 -0.151 0.000 1.366 235 A CA -0.371 51.380 52.037 -0.476 0.000 1.069 235 A CB -0.330 18.201 19.000 -0.782 0.000 1.109 235 A HN 0.020 nan 8.150 nan 0.000 0.638 236 N N -0.278 118.397 118.700 -0.041 0.000 2.512 236 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 236 N C 0.383 175.989 175.510 0.160 0.000 1.073 236 N CA 0.886 53.963 53.050 0.046 0.000 0.911 236 N CB -0.212 38.308 38.487 0.055 0.000 0.964 236 N HN 0.609 nan 8.380 nan 0.000 0.447 237 F N 0.492 120.429 119.950 -0.023 0.000 2.647 237 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 237 F C -0.298 175.502 175.800 -0.000 0.000 1.106 237 F CA -1.175 56.823 58.000 -0.003 0.000 1.313 237 F CB 0.082 39.088 39.000 0.010 0.000 1.007 237 F HN -0.223 nan 8.300 nan 0.000 0.536 238 C N 0.600 119.877 119.300 -0.038 0.000 2.264 238 C HA 0.655 5.115 4.460 -0.000 0.000 0.324 238 C C 0.370 175.306 174.990 -0.091 0.000 1.267 238 C CA -0.440 58.524 59.018 -0.089 0.000 1.618 238 C CB 0.170 27.888 27.740 -0.037 0.000 2.278 238 C HN 0.404 nan 8.230 nan 0.000 0.499 239 T N 0.930 115.414 114.554 -0.117 0.000 2.933 239 T HA 0.573 4.923 4.350 -0.000 0.000 0.305 239 T C 0.572 175.235 174.700 -0.062 0.000 1.092 239 T CA 0.842 62.898 62.100 -0.072 0.000 1.008 239 T CB 1.161 69.991 68.868 -0.063 0.000 1.102 239 T HN 1.522 nan 8.240 nan 0.000 0.469 240 G N 3.393 112.174 108.800 -0.031 0.000 2.203 240 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.263 240 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.263 240 G C 0.302 175.192 174.900 -0.017 0.000 1.012 240 G CA 0.717 45.805 45.100 -0.020 0.000 0.749 240 G HN 1.218 nan 8.290 nan 0.000 0.512 241 I N -2.809 117.754 120.570 -0.012 0.000 2.713 241 I HA 0.804 4.974 4.170 -0.000 0.000 0.300 241 I C 0.065 176.191 176.117 0.016 0.000 1.009 241 I CA -1.045 60.257 61.300 0.002 0.000 1.305 241 I CB 1.565 39.574 38.000 0.014 0.000 1.430 241 I HN 0.085 nan 8.210 nan 0.000 0.546 242 E N 4.591 124.803 120.200 0.019 0.000 2.141 242 E HA 0.323 4.673 4.350 -0.000 0.000 0.259 242 E C -1.589 175.030 176.600 0.031 0.000 0.883 242 E CA -0.922 55.491 56.400 0.023 0.000 0.744 242 E CB 1.556 31.265 29.700 0.015 0.000 1.150 242 E HN 0.650 nan 8.360 nan 0.000 0.420 243 L N 6.359 127.608 121.223 0.043 0.000 2.261 243 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 243 L C -1.242 175.647 176.870 0.031 0.000 1.059 243 L CA -0.226 54.642 54.840 0.047 0.000 0.816 243 L CB 0.667 42.775 42.059 0.082 0.000 1.191 243 L HN 0.591 nan 8.230 nan 0.000 0.431 244 L N 6.327 127.560 121.223 0.017 0.000 2.313 244 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 244 L C -0.317 176.552 176.870 -0.001 0.000 1.092 244 L CA -0.569 54.277 54.840 0.010 0.000 0.831 244 L CB 1.106 43.167 42.059 0.004 0.000 1.159 244 L HN 0.370 nan 8.230 nan 0.000 0.442 245 V N 2.487 122.402 119.914 0.003 0.000 2.260 245 V HA 0.137 4.257 4.120 -0.000 0.000 0.263 245 V C 0.775 176.862 176.094 -0.012 0.000 1.036 245 V CA 0.009 62.304 62.300 -0.008 0.000 0.874 245 V CB 0.605 32.428 31.823 0.001 0.000 1.116 245 V HN 0.973 nan 8.190 nan 0.000 0.454 246 T N -2.413 112.127 114.554 -0.024 0.000 3.016 246 T HA 0.287 4.637 4.350 -0.000 0.000 0.271 246 T C 1.472 176.138 174.700 -0.057 0.000 0.968 246 T CA 0.699 62.782 62.100 -0.029 0.000 0.891 246 T CB 0.743 69.602 68.868 -0.016 0.000 1.149 246 T HN 1.176 nan 8.240 nan 0.000 0.524 247 G N 1.208 109.966 108.800 -0.070 0.000 2.168 247 G HA2 0.132 4.092 3.960 -0.000 0.000 0.257 247 G HA3 0.132 4.092 3.960 -0.000 0.000 0.257 247 G C 1.164 175.982 174.900 -0.136 0.000 0.997 247 G CA 0.548 45.588 45.100 -0.101 0.000 0.708 247 G HN 1.897 nan 8.290 nan 0.000 0.520 248 G N -1.780 106.956 108.800 -0.107 0.000 2.141 248 G HA2 0.137 4.097 3.960 -0.000 0.000 0.231 248 G HA3 0.137 4.097 3.960 -0.000 0.000 0.231 248 G C 1.522 176.354 174.900 -0.114 0.000 0.984 248 G CA 1.128 46.159 45.100 -0.116 0.000 0.660 248 G HN 2.009 nan 8.290 nan 0.000 0.525 249 A N 0.843 123.614 122.820 -0.082 0.000 1.908 249 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 249 A C 2.111 179.721 177.584 0.043 0.000 1.181 249 A CA 2.236 54.258 52.037 -0.025 0.000 0.627 249 A CB -0.272 18.727 19.000 -0.001 0.000 0.818 249 A HN 1.049 nan 8.150 nan 0.000 0.445 250 E N 0.433 120.650 120.200 0.028 0.000 2.511 250 E HA 0.052 4.401 4.350 -0.000 0.000 0.196 250 E C 0.414 177.045 176.600 0.051 0.000 1.066 250 E CA -0.059 56.367 56.400 0.043 0.000 0.871 250 E CB -0.582 29.135 29.700 0.029 0.000 0.863 250 E HN 0.599 nan 8.360 nan 0.000 0.520 251 L N 0.054 121.311 121.223 0.056 0.000 2.468 251 L HA 0.293 4.633 4.340 -0.000 0.000 0.254 251 L C 1.899 178.838 176.870 0.114 0.000 1.171 251 L CA -0.092 54.788 54.840 0.066 0.000 0.809 251 L CB 0.514 42.599 42.059 0.043 0.000 1.155 251 L HN 0.061 nan 8.230 nan 0.000 0.473 252 G N -0.389 108.466 108.800 0.092 0.000 2.591 252 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 252 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 252 G C 0.629 175.594 174.900 0.109 0.000 1.113 252 G CA 0.230 45.379 45.100 0.081 0.000 0.740 252 G HN 0.532 nan 8.290 nan 0.000 0.569 253 Y N 0.000 120.302 120.300 0.003 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758