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 1q5x_1_C DATA FIRST_RESID 2 DATA SEQUENCE KYDTSELCDI YQEDVNVVEP LFSNFGGRAS FGGQIITVKC FEDNGLLYDL DATA SEQUENCE LEQNGRGRVL VVDGGGSVRR ALVDAELARL AVQNEWEGLV IYGAVRQVDD DATA SEQUENCE LEELDIGIQA MAAIPVGAAG EGIGESDVRV NFGGVTFFSG DHLYADNTGI DATA SEQUENCE ILSED 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.303 176.600 -0.496 0.000 0.988 2 K CA 0.000 56.160 56.287 -0.212 0.000 0.838 2 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 3 Y N 0.409 120.743 120.300 0.058 0.000 2.512 3 Y HA 0.418 4.971 4.550 0.005 0.000 0.348 3 Y C -0.824 175.082 175.900 0.010 0.000 0.990 3 Y CA -1.050 57.074 58.100 0.039 0.000 1.033 3 Y CB 1.890 40.404 38.460 0.090 0.000 1.259 3 Y HN -0.122 nan 8.280 nan 0.000 0.461 4 D N 1.117 121.596 120.400 0.133 0.000 2.375 4 D HA 0.103 4.747 4.640 0.005 0.000 0.259 4 D C 0.818 177.151 176.300 0.056 0.000 1.235 4 D CA -0.065 53.977 54.000 0.069 0.000 0.924 4 D CB 1.264 42.082 40.800 0.031 0.000 1.143 4 D HN 0.773 nan 8.370 nan 0.000 0.529 5 T N -0.155 114.432 114.554 0.055 0.000 2.759 5 T HA -0.160 4.194 4.350 0.005 0.000 0.269 5 T C 1.731 176.449 174.700 0.031 0.000 1.042 5 T CA 1.344 63.466 62.100 0.037 0.000 1.140 5 T CB 0.035 68.921 68.868 0.030 0.000 0.864 5 T HN 0.136 nan 8.240 nan 0.000 0.455 6 S N 1.218 116.936 115.700 0.029 0.000 2.355 6 S HA -0.090 4.383 4.470 0.005 0.000 0.222 6 S C 2.042 176.656 174.600 0.024 0.000 1.031 6 S CA 1.208 59.423 58.200 0.025 0.000 0.993 6 S CB -0.460 62.752 63.200 0.021 0.000 0.859 6 S HN 0.696 nan 8.310 nan 0.000 0.453 7 E N 1.427 121.639 120.200 0.021 0.000 2.085 7 E HA -0.167 4.186 4.350 0.005 0.000 0.194 7 E C 2.021 178.639 176.600 0.030 0.000 0.994 7 E CA 1.022 57.431 56.400 0.015 0.000 0.801 7 E CB -0.251 29.454 29.700 0.009 0.000 0.743 7 E HN 0.455 nan 8.360 nan 0.000 0.453 8 L N 0.334 121.585 121.223 0.048 0.000 2.083 8 L HA -0.220 4.123 4.340 0.005 0.000 0.209 8 L C 2.914 179.882 176.870 0.163 0.000 1.083 8 L CA 1.054 55.964 54.840 0.118 0.000 0.752 8 L CB -0.512 41.553 42.059 0.011 0.000 0.899 8 L HN 0.317 nan 8.230 nan 0.000 0.433 9 C N -0.136 119.214 119.300 0.084 0.000 2.422 9 C HA -0.148 4.315 4.460 0.005 0.000 0.279 9 C C 2.416 177.437 174.990 0.052 0.000 1.305 9 C CA 0.533 59.596 59.018 0.075 0.000 1.757 9 C CB -0.770 26.996 27.740 0.043 0.000 1.962 9 C HN 0.541 nan 8.230 nan 0.000 0.499 10 D N 0.795 121.210 120.400 0.025 0.000 2.144 10 D HA -0.046 4.597 4.640 0.005 0.000 0.200 10 D C 1.953 178.225 176.300 -0.046 0.000 0.978 10 D CA 1.100 55.095 54.000 -0.008 0.000 0.833 10 D CB -0.279 40.512 40.800 -0.015 0.000 0.961 10 D HN 0.462 nan 8.370 nan 0.000 0.470 11 I N -0.422 120.104 120.570 -0.074 0.000 2.193 11 I HA -0.263 3.910 4.170 0.005 0.000 0.240 11 I C 1.916 177.818 176.117 -0.359 0.000 1.084 11 I CA 1.081 62.230 61.300 -0.253 0.000 1.365 11 I CB -0.227 37.547 38.000 -0.377 0.000 1.064 11 I HN -0.001 nan 8.210 nan 0.000 0.410 12 Y N 0.308 120.584 120.300 -0.040 0.000 2.490 12 Y HA -0.023 4.529 4.550 0.004 0.000 0.285 12 Y C 1.585 177.470 175.900 -0.026 0.000 1.117 12 Y CA -0.156 57.923 58.100 -0.035 0.000 1.262 12 Y CB -0.103 38.332 38.460 -0.041 0.000 1.043 12 Y HN 0.146 nan 8.280 nan 0.000 0.553 13 Q N -0.140 119.721 119.800 0.100 0.000 1.918 13 Q HA -0.336 4.007 4.340 0.005 0.000 0.390 13 Q C 1.283 177.318 176.000 0.059 0.000 0.761 13 Q CA 1.839 57.674 55.803 0.054 0.000 0.885 13 Q CB -1.292 27.458 28.738 0.021 0.000 3.219 13 Q HN 0.393 nan 8.270 nan 0.000 0.778 14 E N 1.191 121.415 120.200 0.040 0.000 2.409 14 E HA -0.089 4.264 4.350 0.005 0.000 0.198 14 E C 1.227 177.849 176.600 0.037 0.000 1.024 14 E CA 0.875 57.293 56.400 0.029 0.000 0.861 14 E CB -0.191 29.519 29.700 0.017 0.000 0.788 14 E HN 0.370 nan 8.360 nan 0.000 0.521 15 D N 0.784 121.228 120.400 0.073 0.000 2.371 15 D HA -0.040 4.603 4.640 0.005 0.000 0.221 15 D C 0.868 177.188 176.300 0.033 0.000 0.986 15 D CA 0.389 54.436 54.000 0.079 0.000 0.899 15 D CB 0.369 41.272 40.800 0.172 0.000 0.902 15 D HN 0.088 nan 8.370 nan 0.000 0.530 16 V N -1.945 117.984 119.914 0.025 0.000 2.823 16 V HA 0.525 4.648 4.120 0.005 0.000 0.312 16 V C -0.328 175.749 176.094 -0.027 0.000 1.072 16 V CA -1.196 61.092 62.300 -0.021 0.000 0.937 16 V CB 2.484 34.289 31.823 -0.029 0.000 1.013 16 V HN -0.231 nan 8.190 nan 0.000 0.430 17 N N 1.399 120.060 118.700 -0.065 0.000 2.492 17 N HA 0.688 5.432 4.740 0.005 0.000 0.289 17 N C -0.972 174.492 175.510 -0.077 0.000 1.133 17 N CA -0.307 52.691 53.050 -0.087 0.000 0.961 17 N CB 2.132 40.525 38.487 -0.157 0.000 1.186 17 N HN 0.686 nan 8.380 nan 0.000 0.493 18 V N 1.625 121.506 119.914 -0.055 0.000 2.444 18 V HA 0.251 4.374 4.120 0.005 0.000 0.294 18 V C 0.267 176.359 176.094 -0.004 0.000 1.022 18 V CA -0.930 61.358 62.300 -0.020 0.000 0.850 18 V CB 1.704 33.532 31.823 0.007 0.000 0.992 18 V HN 0.306 nan 8.190 nan 0.000 0.426 19 V N 4.017 123.946 119.914 0.025 0.000 2.655 19 V HA 0.094 4.217 4.120 0.005 0.000 0.300 19 V C 0.790 176.981 176.094 0.161 0.000 1.044 19 V CA -0.334 62.031 62.300 0.108 0.000 1.095 19 V CB 0.366 32.296 31.823 0.177 0.000 0.952 19 V HN 0.927 nan 8.190 nan 0.000 0.485 20 E N 6.293 126.605 120.200 0.187 0.000 2.467 20 E HA 0.011 4.364 4.350 0.005 0.000 0.264 20 E C -1.958 174.782 176.600 0.232 0.000 1.020 20 E CA -0.891 55.612 56.400 0.172 0.000 0.945 20 E CB 0.258 30.051 29.700 0.155 0.000 0.942 20 E HN 0.551 nan 8.360 nan 0.000 0.449 21 P HA -0.008 nan 4.420 nan 0.000 0.235 21 P C -0.257 177.133 177.300 0.151 0.000 1.765 21 P CA 0.587 63.787 63.100 0.167 0.000 1.034 21 P CB -0.164 31.598 31.700 0.105 0.000 1.984 22 L N -0.496 120.848 121.223 0.201 0.000 2.766 22 L HA 0.314 4.657 4.340 0.005 0.000 0.242 22 L C 0.602 177.372 176.870 -0.166 0.000 1.136 22 L CA -0.080 54.752 54.840 -0.013 0.000 0.933 22 L CB -0.122 41.859 42.059 -0.130 0.000 1.241 22 L HN -0.001 nan 8.230 nan 0.000 0.522 23 F N -0.435 119.586 119.950 0.119 0.000 2.509 23 F HA 0.550 5.079 4.527 0.003 0.000 0.334 23 F C 0.649 176.488 175.800 0.066 0.000 1.060 23 F CA -0.598 57.477 58.000 0.125 0.000 0.997 23 F CB 1.613 40.707 39.000 0.156 0.000 1.271 23 F HN -0.271 nan 8.300 nan 0.000 0.488 24 S N -0.065 115.777 115.700 0.237 0.000 2.632 24 S HA 0.341 4.814 4.470 0.005 0.000 0.289 24 S C -1.272 173.239 174.600 -0.149 0.000 1.115 24 S CA -1.030 57.126 58.200 -0.073 0.000 0.889 24 S CB 1.827 64.815 63.200 -0.354 0.000 1.116 24 S HN 0.532 nan 8.310 nan 0.000 0.486 25 N N 0.387 118.921 118.700 -0.277 0.000 2.422 25 N HA 0.381 5.124 4.740 0.005 0.000 0.266 25 N C -1.141 174.155 175.510 -0.356 0.000 1.007 25 N CA -0.094 52.872 53.050 -0.139 0.000 0.941 25 N CB 0.413 38.884 38.487 -0.027 0.000 1.115 25 N HN 0.564 nan 8.380 nan 0.000 0.492 26 F N 0.395 120.387 119.950 0.071 0.000 2.746 26 F HA 0.342 4.872 4.527 0.006 0.000 0.320 26 F C 1.434 177.240 175.800 0.011 0.000 1.097 26 F CA -0.527 57.492 58.000 0.032 0.000 1.195 26 F CB 0.805 39.814 39.000 0.015 0.000 1.056 26 F HN 0.376 nan 8.300 nan 0.000 0.562 27 G N -0.519 108.374 108.800 0.155 0.000 2.521 27 G HA2 0.423 4.387 3.960 0.005 0.000 0.323 27 G HA3 0.423 4.387 3.960 0.005 0.000 0.323 27 G C 1.008 175.947 174.900 0.064 0.000 1.211 27 G CA -0.141 45.005 45.100 0.076 0.000 0.979 27 G HN 0.113 nan 8.290 nan 0.000 0.490 28 G N -1.019 107.807 108.800 0.044 0.000 2.534 28 G HA2 -0.017 3.946 3.960 0.005 0.000 0.217 28 G HA3 -0.017 3.946 3.960 0.005 0.000 0.217 28 G C 0.876 175.816 174.900 0.067 0.000 1.128 28 G CA 0.001 45.130 45.100 0.049 0.000 0.784 28 G HN 0.453 nan 8.290 nan 0.000 0.542 29 R N 0.103 120.654 120.500 0.085 0.000 2.265 29 R HA 0.500 4.843 4.340 0.005 0.000 0.319 29 R C 1.177 177.598 176.300 0.201 0.000 1.006 29 R CA 0.032 56.218 56.100 0.143 0.000 0.880 29 R CB 1.563 31.969 30.300 0.176 0.000 1.077 29 R HN 0.073 nan 8.270 nan 0.000 0.454 30 A N 2.452 125.373 122.820 0.168 0.000 1.898 30 A HA -0.083 4.240 4.320 0.005 0.000 0.216 30 A C 0.772 178.478 177.584 0.204 0.000 1.181 30 A CA 1.461 53.591 52.037 0.154 0.000 0.620 30 A CB 0.014 19.076 19.000 0.103 0.000 0.819 30 A HN 0.700 nan 8.150 nan 0.000 0.442 31 S N -1.668 114.177 115.700 0.241 0.000 2.570 31 S HA 0.773 5.246 4.470 0.005 0.000 0.286 31 S C -0.647 174.200 174.600 0.411 0.000 1.099 31 S CA -0.430 57.907 58.200 0.228 0.000 0.913 31 S CB 1.655 64.970 63.200 0.192 0.000 1.085 31 S HN 1.164 nan 8.310 nan 0.000 0.480 32 F N -1.641 118.452 119.950 0.237 0.000 2.773 32 F HA 0.974 5.505 4.527 0.007 0.000 0.314 32 F C -0.292 175.429 175.800 -0.132 0.000 1.160 32 F CA -0.341 57.779 58.000 0.201 0.000 0.920 32 F CB 1.033 40.096 39.000 0.105 0.000 1.323 32 F HN 1.097 nan 8.300 nan 0.000 0.457 33 G N -0.847 107.869 108.800 -0.140 0.000 2.466 33 G HA2 0.741 4.705 3.960 0.005 0.000 0.291 33 G HA3 0.741 4.705 3.960 0.005 0.000 0.291 33 G C -1.050 173.649 174.900 -0.334 0.000 1.460 33 G CA -0.095 44.623 45.100 -0.637 0.000 0.791 33 G HN 2.158 nan 8.290 nan 0.000 0.505 34 G N -1.408 107.124 108.800 -0.447 0.000 2.341 34 G HA2 0.502 4.466 3.960 0.005 0.000 0.293 34 G HA3 0.502 4.466 3.960 0.005 0.000 0.293 34 G C -1.107 173.593 174.900 -0.334 0.000 1.298 34 G CA -0.287 44.683 45.100 -0.216 0.000 0.868 34 G HN 0.768 nan 8.290 nan 0.000 0.540 35 Q N -0.065 119.528 119.800 -0.345 0.000 2.332 35 Q HA 0.517 4.860 4.340 0.005 0.000 0.263 35 Q C 0.619 176.469 176.000 -0.250 0.000 0.979 35 Q CA -0.405 55.073 55.803 -0.542 0.000 0.885 35 Q CB 0.582 29.063 28.738 -0.429 0.000 1.218 35 Q HN 0.660 nan 8.270 nan 0.000 0.405 36 I N 0.593 121.050 120.570 -0.189 0.000 2.676 36 I HA 0.554 4.727 4.170 0.005 0.000 0.309 36 I C -0.750 175.388 176.117 0.034 0.000 0.990 36 I CA -0.938 60.346 61.300 -0.026 0.000 1.168 36 I CB 1.315 39.326 38.000 0.019 0.000 1.343 36 I HN 0.509 nan 8.210 nan 0.000 0.482 37 I N 3.657 124.292 120.570 0.107 0.000 2.410 37 I HA 0.273 4.446 4.170 0.005 0.000 0.286 37 I C 0.116 176.290 176.117 0.096 0.000 1.009 37 I CA -0.488 60.886 61.300 0.124 0.000 1.111 37 I CB 2.209 40.336 38.000 0.212 0.000 1.262 37 I HN 0.779 nan 8.210 nan 0.000 0.443 38 T N 3.552 118.154 114.554 0.081 0.000 2.913 38 T HA 0.700 5.053 4.350 0.005 0.000 0.287 38 T C -0.310 174.418 174.700 0.048 0.000 1.008 38 T CA -0.580 61.553 62.100 0.055 0.000 1.067 38 T CB 1.772 70.675 68.868 0.057 0.000 0.996 38 T HN 0.246 nan 8.240 nan 0.000 0.513 39 V N 1.715 121.649 119.914 0.033 0.000 2.733 39 V HA 0.594 4.718 4.120 0.005 0.000 0.306 39 V C -0.416 175.705 176.094 0.045 0.000 1.084 39 V CA -1.035 61.281 62.300 0.027 0.000 0.905 39 V CB 2.072 33.888 31.823 -0.010 0.000 1.010 39 V HN 1.057 nan 8.190 nan 0.000 0.424 40 K N 3.192 123.624 120.400 0.053 0.000 2.345 40 K HA 0.882 5.205 4.320 0.005 0.000 0.255 40 K C -0.786 175.856 176.600 0.069 0.000 0.934 40 K CA -0.220 56.112 56.287 0.075 0.000 0.801 40 K CB 1.757 34.303 32.500 0.076 0.000 1.137 40 K HN 1.106 nan 8.250 nan 0.000 0.424 41 C N 0.726 120.081 119.300 0.091 0.000 3.249 41 C HA 0.713 5.176 4.460 0.005 0.000 0.350 41 C C -2.028 173.076 174.990 0.190 0.000 1.431 41 C CA -1.240 57.838 59.018 0.100 0.000 1.209 41 C CB 0.625 28.390 27.740 0.042 0.000 1.546 41 C HN 0.824 nan 8.230 nan 0.000 0.450 42 F N 1.678 121.609 119.950 -0.032 0.000 2.689 42 F HA 0.520 5.050 4.527 0.005 0.000 0.332 42 F C 0.453 176.221 175.800 -0.053 0.000 1.209 42 F CA -0.148 57.823 58.000 -0.049 0.000 1.028 42 F CB 1.127 40.105 39.000 -0.036 0.000 1.291 42 F HN 0.999 nan 8.300 nan 0.000 0.500 43 E N 2.636 122.440 120.200 -0.660 0.000 2.365 43 E HA -0.275 4.078 4.350 0.005 0.000 0.237 43 E C -0.870 175.591 176.600 -0.231 0.000 1.238 43 E CA 1.274 57.366 56.400 -0.514 0.000 0.718 43 E CB -0.797 28.494 29.700 -0.682 0.000 1.218 43 E HN 0.531 nan 8.360 nan 0.000 0.387 44 D N 0.029 120.343 120.400 -0.144 0.000 2.931 44 D HA 0.107 4.750 4.640 0.005 0.000 0.215 44 D C -0.461 175.815 176.300 -0.041 0.000 1.297 44 D CA -0.547 53.415 54.000 -0.063 0.000 0.892 44 D CB 0.841 41.630 40.800 -0.019 0.000 1.642 44 D HN 0.077 nan 8.370 nan 0.000 0.560 45 N N 1.843 120.538 118.700 -0.008 0.000 2.200 45 N HA 0.159 4.902 4.740 0.005 0.000 0.224 45 N C 1.447 177.034 175.510 0.128 0.000 1.179 45 N CA -0.002 53.054 53.050 0.010 0.000 0.877 45 N CB 0.563 39.028 38.487 -0.037 0.000 1.072 45 N HN 0.398 nan 8.380 nan 0.000 0.519 46 G N 1.158 110.027 108.800 0.115 0.000 2.469 46 G HA2 -0.239 3.724 3.960 0.005 0.000 0.219 46 G HA3 -0.239 3.724 3.960 0.005 0.000 0.219 46 G C 1.229 176.207 174.900 0.130 0.000 1.150 46 G CA 0.633 45.813 45.100 0.132 0.000 0.763 46 G HN 0.351 nan 8.290 nan 0.000 0.561 47 L N 0.116 121.377 121.223 0.063 0.000 2.083 47 L HA -0.004 4.339 4.340 0.005 0.000 0.209 47 L C 2.851 179.729 176.870 0.014 0.000 1.083 47 L CA 0.828 55.691 54.840 0.037 0.000 0.752 47 L CB -0.147 41.924 42.059 0.020 0.000 0.899 47 L HN 0.230 nan 8.230 nan 0.000 0.433 48 L N -1.807 119.401 121.223 -0.026 0.000 2.083 48 L HA -0.272 4.071 4.340 0.005 0.000 0.209 48 L C 2.445 179.216 176.870 -0.166 0.000 1.083 48 L CA 1.332 56.085 54.840 -0.145 0.000 0.752 48 L CB -0.841 41.084 42.059 -0.224 0.000 0.899 48 L HN 0.247 nan 8.230 nan 0.000 0.433 49 Y N 0.755 120.993 120.300 -0.104 0.000 2.145 49 Y HA -0.278 4.275 4.550 0.006 0.000 0.286 49 Y C 2.594 178.458 175.900 -0.060 0.000 1.145 49 Y CA 1.577 59.625 58.100 -0.086 0.000 1.148 49 Y CB -0.282 38.142 38.460 -0.061 0.000 0.981 49 Y HN 0.250 nan 8.280 nan 0.000 0.507 50 D N 0.044 120.519 120.400 0.125 0.000 2.092 50 D HA -0.194 4.449 4.640 0.005 0.000 0.193 50 D C 2.268 178.605 176.300 0.061 0.000 0.994 50 D CA 1.516 55.564 54.000 0.080 0.000 0.828 50 D CB -0.561 40.276 40.800 0.061 0.000 0.963 50 D HN 0.314 nan 8.370 nan 0.000 0.450 51 L N 0.419 121.652 121.223 0.017 0.000 1.994 51 L HA -0.129 4.215 4.340 0.005 0.000 0.208 51 L C 2.631 179.519 176.870 0.029 0.000 1.071 51 L CA 0.732 55.589 54.840 0.029 0.000 0.745 51 L CB -0.424 41.602 42.059 -0.054 0.000 0.892 51 L HN -0.001 nan 8.230 nan 0.000 0.431 52 L N -0.541 120.551 121.223 -0.218 0.000 2.362 52 L HA -0.169 4.174 4.340 0.005 0.000 0.219 52 L C 2.272 179.185 176.870 0.073 0.000 1.134 52 L CA 0.725 55.363 54.840 -0.338 0.000 0.807 52 L CB -0.422 41.311 42.059 -0.544 0.000 0.927 52 L HN 0.307 nan 8.230 nan 0.000 0.447 53 E N -0.335 119.919 120.200 0.091 0.000 2.268 53 E HA -0.106 4.247 4.350 0.005 0.000 0.195 53 E C 0.751 177.456 176.600 0.175 0.000 0.995 53 E CA 0.469 56.944 56.400 0.126 0.000 0.836 53 E CB 0.244 30.006 29.700 0.103 0.000 0.763 53 E HN 0.497 nan 8.360 nan 0.000 0.491 54 Q N 0.413 120.357 119.800 0.241 0.000 2.317 54 Q HA 0.096 4.439 4.340 0.005 0.000 0.229 54 Q C -0.040 176.106 176.000 0.243 0.000 0.984 54 Q CA -0.588 55.342 55.803 0.212 0.000 0.911 54 Q CB 0.634 29.492 28.738 0.199 0.000 1.217 54 Q HN 0.091 nan 8.270 nan 0.000 0.501 55 N N -0.217 118.512 118.700 0.048 0.000 2.492 55 N HA 0.025 4.768 4.740 0.005 0.000 0.260 55 N C -0.289 174.933 175.510 -0.480 0.000 1.215 55 N CA 0.391 53.374 53.050 -0.111 0.000 0.923 55 N CB 0.815 39.239 38.487 -0.106 0.000 1.092 55 N HN 0.778 nan 8.380 nan 0.000 0.448 56 G N 2.493 110.736 108.800 -0.928 0.000 3.839 56 G HA2 0.017 3.980 3.960 0.005 0.000 0.286 56 G HA3 0.017 3.980 3.960 0.005 0.000 0.286 56 G C 0.464 174.849 174.900 -0.859 0.000 1.005 56 G CA -0.413 43.619 45.100 -1.780 0.000 0.824 56 G HN 0.656 nan 8.290 nan 0.000 0.489 57 R N 0.766 120.996 120.500 -0.451 0.000 2.504 57 R HA 0.304 4.647 4.340 0.005 0.000 0.291 57 R C 1.438 177.616 176.300 -0.203 0.000 0.974 57 R CA 1.360 57.322 56.100 -0.230 0.000 1.077 57 R CB -0.095 30.124 30.300 -0.135 0.000 0.926 57 R HN 0.520 nan 8.270 nan 0.000 0.407 58 G N 3.577 112.311 108.800 -0.110 0.000 2.168 58 G HA2 -0.322 3.641 3.960 0.005 0.000 0.263 58 G HA3 -0.322 3.641 3.960 0.005 0.000 0.263 58 G C -0.102 174.731 174.900 -0.110 0.000 0.977 58 G CA 0.523 45.588 45.100 -0.057 0.000 0.659 58 G HN 0.631 nan 8.290 nan 0.000 0.533 59 R N -1.093 119.286 120.500 -0.202 0.000 2.803 59 R HA 0.717 5.061 4.340 0.005 0.000 0.276 59 R C -0.907 175.414 176.300 0.036 0.000 0.978 59 R CA -0.862 55.124 56.100 -0.190 0.000 0.939 59 R CB 2.582 32.612 30.300 -0.450 0.000 1.179 59 R HN 0.087 nan 8.270 nan 0.000 0.472 60 V N 2.771 122.771 119.914 0.143 0.000 2.588 60 V HA 0.292 4.415 4.120 0.005 0.000 0.304 60 V C -0.894 175.379 176.094 0.298 0.000 1.042 60 V CA -0.890 61.560 62.300 0.250 0.000 0.877 60 V CB 1.968 33.890 31.823 0.165 0.000 0.996 60 V HN 0.473 nan 8.190 nan 0.000 0.425 61 L N 6.268 127.641 121.223 0.249 0.000 2.265 61 L HA 0.558 4.901 4.340 0.005 0.000 0.288 61 L C -0.346 176.518 176.870 -0.009 0.000 1.058 61 L CA 0.284 55.157 54.840 0.056 0.000 0.809 61 L CB 1.418 43.282 42.059 -0.325 0.000 1.179 61 L HN 0.463 nan 8.230 nan 0.000 0.429 62 V N 6.512 126.424 119.914 -0.003 0.000 2.311 62 V HA 0.338 4.461 4.120 0.005 0.000 0.275 62 V C -0.255 175.823 176.094 -0.026 0.000 1.022 62 V CA -0.631 61.642 62.300 -0.044 0.000 0.830 62 V CB 1.430 33.175 31.823 -0.130 0.000 1.012 62 V HN 0.480 nan 8.190 nan 0.000 0.452 63 V N 4.177 124.075 119.914 -0.026 0.000 2.333 63 V HA 0.290 4.413 4.120 0.005 0.000 0.274 63 V C 0.185 176.292 176.094 0.022 0.000 1.028 63 V CA -0.522 61.767 62.300 -0.018 0.000 0.851 63 V CB 1.608 33.386 31.823 -0.077 0.000 1.000 63 V HN 0.843 nan 8.190 nan 0.000 0.456 64 D N 4.553 125.024 120.400 0.118 0.000 2.422 64 D HA 0.185 4.828 4.640 0.005 0.000 0.227 64 D C 1.029 177.412 176.300 0.139 0.000 1.190 64 D CA -0.030 54.102 54.000 0.219 0.000 0.905 64 D CB 1.371 42.358 40.800 0.311 0.000 1.034 64 D HN 0.643 nan 8.370 nan 0.000 0.507 65 G N 1.783 110.598 108.800 0.026 0.000 3.371 65 G HA2 0.324 4.287 3.960 0.005 0.000 0.248 65 G HA3 0.324 4.287 3.960 0.005 0.000 0.248 65 G C 1.149 176.071 174.900 0.035 0.000 1.161 65 G CA 0.016 45.100 45.100 -0.028 0.000 0.796 65 G HN 0.766 nan 8.290 nan 0.000 0.539 66 G N -0.685 108.169 108.800 0.091 0.000 2.168 66 G HA2 0.110 4.074 3.960 0.005 0.000 0.263 66 G HA3 0.110 4.074 3.960 0.005 0.000 0.263 66 G C 1.249 175.942 174.900 -0.345 0.000 0.977 66 G CA 0.896 46.062 45.100 0.110 0.000 0.659 66 G HN 1.876 nan 8.290 nan 0.000 0.533 67 G N -1.182 106.876 108.800 -1.237 0.000 2.179 67 G HA2 0.024 3.987 3.960 0.005 0.000 0.257 67 G HA3 0.024 3.987 3.960 0.005 0.000 0.257 67 G C 0.499 175.116 174.900 -0.473 0.000 1.010 67 G CA 1.348 45.663 45.100 -1.308 0.000 0.736 67 G HN 2.194 nan 8.290 nan 0.000 0.513 68 S N -0.631 114.889 115.700 -0.300 0.000 2.510 68 S HA 0.445 4.919 4.470 0.005 0.000 0.279 68 S C 1.287 175.738 174.600 -0.248 0.000 1.284 68 S CA 0.274 58.348 58.200 -0.209 0.000 1.059 68 S CB 1.194 64.159 63.200 -0.392 0.000 0.901 68 S HN 1.572 nan 8.310 nan 0.000 0.491 69 V N 3.854 123.660 119.914 -0.180 0.000 3.043 69 V HA 0.475 4.598 4.120 0.005 0.000 0.357 69 V C 1.087 177.097 176.094 -0.141 0.000 1.372 69 V CA -0.236 61.966 62.300 -0.162 0.000 1.214 69 V CB -0.634 31.115 31.823 -0.124 0.000 1.224 69 V HN 0.833 nan 8.190 nan 0.000 0.507 70 R N 0.222 120.625 120.500 -0.163 0.000 2.225 70 R HA 0.403 4.747 4.340 0.005 0.000 0.194 70 R C 0.129 176.331 176.300 -0.163 0.000 0.957 70 R CA 0.032 56.048 56.100 -0.139 0.000 1.042 70 R CB 0.484 30.711 30.300 -0.121 0.000 1.004 70 R HN 0.337 nan 8.270 nan 0.000 0.509 71 R N 0.304 120.672 120.500 -0.219 0.000 2.673 71 R HA 0.454 4.798 4.340 0.005 0.000 0.281 71 R C -1.250 174.918 176.300 -0.221 0.000 0.991 71 R CA -0.783 55.189 56.100 -0.213 0.000 0.896 71 R CB 1.962 32.110 30.300 -0.253 0.000 1.201 71 R HN 0.023 nan 8.270 nan 0.000 0.457 72 A N 3.326 126.035 122.820 -0.186 0.000 2.276 72 A HA 0.380 4.703 4.320 0.005 0.000 0.300 72 A C 1.097 178.572 177.584 -0.181 0.000 1.235 72 A CA -0.456 51.465 52.037 -0.193 0.000 0.867 72 A CB 0.275 19.168 19.000 -0.178 0.000 1.137 72 A HN 0.763 nan 8.150 nan 0.000 0.527 73 L N 2.614 123.718 121.223 -0.198 0.000 2.240 73 L HA 0.044 4.387 4.340 0.005 0.000 0.211 73 L C -0.038 176.719 176.870 -0.188 0.000 1.106 73 L CA 0.699 55.430 54.840 -0.181 0.000 0.793 73 L CB -0.097 41.851 42.059 -0.185 0.000 0.927 73 L HN 0.483 nan 8.230 nan 0.000 0.446 74 V N -0.040 119.755 119.914 -0.199 0.000 2.735 74 V HA 0.392 4.515 4.120 0.005 0.000 0.310 74 V C -1.070 174.914 176.094 -0.183 0.000 1.061 74 V CA -0.831 61.343 62.300 -0.209 0.000 0.913 74 V CB 2.008 33.703 31.823 -0.214 0.000 1.005 74 V HN 0.194 nan 8.190 nan 0.000 0.428 75 D N 2.853 123.156 120.400 -0.162 0.000 2.744 75 D HA 0.607 5.250 4.640 0.005 0.000 0.304 75 D C 0.868 177.105 176.300 -0.105 0.000 1.179 75 D CA -0.031 53.896 54.000 -0.122 0.000 1.024 75 D CB 1.419 42.165 40.800 -0.090 0.000 1.453 75 D HN 0.514 nan 8.370 nan 0.000 0.529 76 A N -0.235 122.541 122.820 -0.073 0.000 1.917 76 A HA -0.257 4.066 4.320 0.005 0.000 0.219 76 A C 1.909 179.460 177.584 -0.054 0.000 1.182 76 A CA 2.411 54.415 52.037 -0.055 0.000 0.633 76 A CB -1.091 17.888 19.000 -0.034 0.000 0.819 76 A HN 0.753 nan 8.150 nan 0.000 0.448 77 E N -0.683 119.491 120.200 -0.044 0.000 2.023 77 E HA -0.227 4.126 4.350 0.005 0.000 0.196 77 E C 1.925 178.483 176.600 -0.070 0.000 1.003 77 E CA 1.556 57.943 56.400 -0.023 0.000 0.809 77 E CB -0.296 29.419 29.700 0.026 0.000 0.755 77 E HN 0.391 nan 8.360 nan 0.000 0.449 78 L N 0.911 122.041 121.223 -0.155 0.000 2.083 78 L HA -0.081 4.262 4.340 0.005 0.000 0.209 78 L C 2.272 178.995 176.870 -0.244 0.000 1.083 78 L CA 2.170 56.818 54.840 -0.320 0.000 0.752 78 L CB -0.791 40.964 42.059 -0.506 0.000 0.899 78 L HN 0.274 nan 8.230 nan 0.000 0.433 79 A N -0.631 122.082 122.820 -0.179 0.000 1.930 79 A HA -0.172 4.151 4.320 0.005 0.000 0.217 79 A C 2.358 179.886 177.584 -0.093 0.000 1.175 79 A CA 1.433 53.384 52.037 -0.144 0.000 0.627 79 A CB -0.470 18.463 19.000 -0.111 0.000 0.815 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 R N -1.109 119.351 120.500 -0.067 0.000 2.189 80 R HA -0.020 4.323 4.340 0.005 0.000 0.218 80 R C 1.950 178.238 176.300 -0.019 0.000 1.074 80 R CA 1.064 57.145 56.100 -0.030 0.000 0.991 80 R CB -0.399 29.891 30.300 -0.017 0.000 0.883 80 R HN 0.513 nan 8.270 nan 0.000 0.457 81 L N 0.708 121.903 121.223 -0.046 0.000 2.068 81 L HA 0.063 4.407 4.340 0.005 0.000 0.204 81 L C 2.244 179.109 176.870 -0.008 0.000 1.076 81 L CA 1.788 56.612 54.840 -0.026 0.000 0.753 81 L CB -0.756 41.266 42.059 -0.061 0.000 0.910 81 L HN 0.045 nan 8.230 nan 0.000 0.439 82 A N -0.800 121.968 122.820 -0.088 0.000 1.940 82 A HA -0.154 4.169 4.320 0.005 0.000 0.219 82 A C 2.258 179.929 177.584 0.146 0.000 1.176 82 A CA 2.106 54.105 52.037 -0.063 0.000 0.631 82 A CB -1.145 17.700 19.000 -0.258 0.000 0.814 82 A HN 0.345 nan 8.150 nan 0.000 0.446 83 V N -0.448 119.501 119.914 0.058 0.000 2.307 83 V HA -0.265 3.858 4.120 0.005 0.000 0.245 83 V C 2.709 178.852 176.094 0.082 0.000 1.045 83 V CA 2.284 64.625 62.300 0.068 0.000 1.024 83 V CB -0.737 31.102 31.823 0.026 0.000 0.651 83 V HN 0.676 nan 8.190 nan 0.000 0.449 84 Q N 1.012 120.852 119.800 0.068 0.000 2.112 84 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 84 Q C 1.659 177.711 176.000 0.087 0.000 0.987 84 Q CA 1.856 57.697 55.803 0.064 0.000 0.858 84 Q CB -0.392 28.378 28.738 0.053 0.000 0.905 84 Q HN 0.617 nan 8.270 nan 0.000 0.420 85 N N 0.828 119.619 118.700 0.151 0.000 2.362 85 N HA -0.011 4.733 4.740 0.005 0.000 0.204 85 N C -0.762 174.811 175.510 0.105 0.000 1.166 85 N CA 0.633 53.785 53.050 0.169 0.000 0.831 85 N CB 0.269 38.937 38.487 0.302 0.000 1.008 85 N HN 0.375 nan 8.380 nan 0.000 0.472 86 E N -1.640 118.618 120.200 0.097 0.000 2.883 86 E HA -0.230 4.124 4.350 0.005 0.000 0.271 86 E C -0.918 175.693 176.600 0.018 0.000 1.049 86 E CA 0.288 56.709 56.400 0.035 0.000 0.817 86 E CB -1.833 27.849 29.700 -0.030 0.000 1.407 86 E HN 0.396 nan 8.360 nan 0.000 0.434 87 W N 1.626 122.907 121.300 -0.031 0.000 2.257 87 W HA 0.008 4.671 4.660 0.005 0.000 0.337 87 W C 1.734 178.223 176.519 -0.050 0.000 1.321 87 W CA 0.093 57.412 57.345 -0.044 0.000 1.267 87 W CB 0.403 29.821 29.460 -0.070 0.000 1.187 87 W HN 0.013 nan 8.180 nan 0.000 0.565 88 E N 1.715 122.000 120.200 0.142 0.000 2.031 88 E HA 0.001 4.354 4.350 0.005 0.000 0.193 88 E C 1.041 177.642 176.600 0.000 0.000 0.994 88 E CA 1.497 57.964 56.400 0.111 0.000 0.800 88 E CB -0.385 29.402 29.700 0.144 0.000 0.752 88 E HN 0.557 nan 8.360 nan 0.000 0.447 89 G N -1.044 107.724 108.800 -0.053 0.000 2.495 89 G HA2 0.530 4.493 3.960 0.005 0.000 0.294 89 G HA3 0.530 4.493 3.960 0.005 0.000 0.294 89 G C -1.719 173.024 174.900 -0.262 0.000 1.397 89 G CA -0.860 43.946 45.100 -0.491 0.000 0.790 89 G HN 0.011 nan 8.290 nan 0.000 0.486 90 L N -0.247 120.753 121.223 -0.371 0.000 2.408 90 L HA 0.720 5.063 4.340 0.005 0.000 0.268 90 L C -0.746 176.082 176.870 -0.069 0.000 0.986 90 L CA -1.194 53.542 54.840 -0.173 0.000 0.820 90 L CB 2.402 44.342 42.059 -0.199 0.000 1.303 90 L HN 0.305 nan 8.230 nan 0.000 0.411 91 V N 3.992 123.906 119.914 0.001 0.000 2.349 91 V HA 0.419 4.542 4.120 0.005 0.000 0.284 91 V C -0.461 175.631 176.094 -0.003 0.000 1.014 91 V CA -0.241 62.075 62.300 0.026 0.000 0.826 91 V CB 1.727 33.546 31.823 -0.006 0.000 1.009 91 V HN 0.441 nan 8.190 nan 0.000 0.431 92 I N 4.812 125.416 120.570 0.057 0.000 2.330 92 I HA 0.281 4.454 4.170 0.005 0.000 0.289 92 I C -0.155 176.024 176.117 0.103 0.000 1.001 92 I CA -0.389 60.919 61.300 0.013 0.000 1.193 92 I CB 1.093 39.062 38.000 -0.052 0.000 1.345 92 I HN 0.649 nan 8.210 nan 0.000 0.461 93 Y N 7.151 127.272 120.300 -0.299 0.000 2.623 93 Y HA 0.586 5.139 4.550 0.006 0.000 0.341 93 Y C 0.660 176.392 175.900 -0.280 0.000 1.292 93 Y CA 0.111 57.923 58.100 -0.481 0.000 1.840 93 Y CB -0.420 37.236 38.460 -1.339 0.000 1.865 93 Y HN 0.724 nan 8.280 nan 0.000 0.440 94 G N 1.248 109.850 108.800 -0.329 0.000 2.485 94 G HA2 0.507 4.470 3.960 0.005 0.000 0.182 94 G HA3 0.507 4.470 3.960 0.005 0.000 0.182 94 G C -1.803 172.947 174.900 -0.250 0.000 1.172 94 G CA -0.318 44.566 45.100 -0.360 0.000 0.996 94 G HN 0.591 nan 8.290 nan 0.000 0.496 95 A N -1.012 121.659 122.820 -0.249 0.000 2.350 95 A HA 0.970 5.293 4.320 0.005 0.000 0.318 95 A C 0.054 177.470 177.584 -0.279 0.000 1.132 95 A CA 0.022 51.906 52.037 -0.255 0.000 0.811 95 A CB 1.506 20.364 19.000 -0.237 0.000 1.313 95 A HN 2.163 nan 8.150 nan 0.000 0.454 96 V N -1.453 118.234 119.914 -0.377 0.000 3.158 96 V HA 0.917 5.040 4.120 0.005 0.000 0.315 96 V C -0.296 175.599 176.094 -0.332 0.000 1.148 96 V CA -1.012 61.064 62.300 -0.373 0.000 1.042 96 V CB 1.666 33.196 31.823 -0.489 0.000 1.101 96 V HN 1.071 nan 8.190 nan 0.000 0.448 97 R N -0.873 119.475 120.500 -0.253 0.000 2.774 97 R HA 0.527 4.870 4.340 0.005 0.000 0.272 97 R C -0.998 175.223 176.300 -0.133 0.000 1.000 97 R CA -0.570 55.422 56.100 -0.179 0.000 0.906 97 R CB 1.792 32.009 30.300 -0.138 0.000 1.227 97 R HN 0.942 nan 8.270 nan 0.000 0.468 98 Q N 0.303 120.049 119.800 -0.091 0.000 2.451 98 Q HA -0.180 4.163 4.340 0.005 0.000 0.305 98 Q C 1.129 177.108 176.000 -0.034 0.000 1.345 98 Q CA 0.610 56.382 55.803 -0.053 0.000 0.854 98 Q CB -1.661 27.048 28.738 -0.048 0.000 1.162 98 Q HN 0.631 nan 8.270 nan 0.000 0.440 99 V N -3.466 116.433 119.914 -0.026 0.000 2.439 99 V HA -0.314 3.809 4.120 0.005 0.000 0.253 99 V C 1.462 177.603 176.094 0.077 0.000 1.074 99 V CA 2.391 64.725 62.300 0.057 0.000 1.076 99 V CB -0.168 31.751 31.823 0.160 0.000 0.664 99 V HN 0.307 nan 8.190 nan 0.000 0.461 100 D N 0.605 121.032 120.400 0.045 0.000 2.178 100 D HA -0.120 4.523 4.640 0.005 0.000 0.201 100 D C 1.998 178.315 176.300 0.029 0.000 0.980 100 D CA 1.719 55.742 54.000 0.039 0.000 0.842 100 D CB -0.264 40.551 40.800 0.025 0.000 0.948 100 D HN 0.635 nan 8.370 nan 0.000 0.472 101 D N -0.233 120.176 120.400 0.015 0.000 2.162 101 D HA -0.020 4.624 4.640 0.005 0.000 0.203 101 D C 2.228 178.535 176.300 0.012 0.000 0.967 101 D CA 0.330 54.334 54.000 0.008 0.000 0.840 101 D CB 0.120 40.916 40.800 -0.006 0.000 0.972 101 D HN 0.244 nan 8.370 nan 0.000 0.482 102 L N 1.424 122.656 121.223 0.016 0.000 2.131 102 L HA -0.146 4.198 4.340 0.005 0.000 0.210 102 L C 2.325 179.225 176.870 0.049 0.000 1.092 102 L CA 0.877 55.731 54.840 0.023 0.000 0.759 102 L CB -0.371 41.706 42.059 0.030 0.000 0.903 102 L HN -0.085 nan 8.230 nan 0.000 0.435 103 E N 0.601 120.841 120.200 0.066 0.000 2.204 103 E HA -0.199 4.154 4.350 0.005 0.000 0.195 103 E C 1.686 178.311 176.600 0.042 0.000 0.990 103 E CA 1.061 57.499 56.400 0.063 0.000 0.821 103 E CB -0.130 29.606 29.700 0.061 0.000 0.750 103 E HN 0.633 nan 8.360 nan 0.000 0.477 104 E N 0.274 120.493 120.200 0.032 0.000 2.489 104 E HA 0.104 4.457 4.350 0.005 0.000 0.193 104 E C 0.275 176.887 176.600 0.020 0.000 1.057 104 E CA -0.114 56.300 56.400 0.024 0.000 0.866 104 E CB 0.266 29.977 29.700 0.019 0.000 0.916 104 E HN 0.136 nan 8.360 nan 0.000 0.500 105 L N 1.721 122.954 121.223 0.017 0.000 2.292 105 L HA 0.178 4.521 4.340 0.005 0.000 0.284 105 L C 0.242 177.120 176.870 0.014 0.000 1.065 105 L CA -0.676 54.170 54.840 0.010 0.000 0.806 105 L CB 0.740 42.796 42.059 -0.004 0.000 1.175 105 L HN -0.113 nan 8.230 nan 0.000 0.431 106 D N 4.738 125.149 120.400 0.018 0.000 2.597 106 D HA 0.336 4.979 4.640 0.005 0.000 0.228 106 D C -0.622 175.689 176.300 0.019 0.000 1.120 106 D CA 0.427 54.443 54.000 0.027 0.000 1.083 106 D CB -0.146 40.674 40.800 0.033 0.000 1.116 106 D HN 0.386 nan 8.370 nan 0.000 0.487 107 I N 0.431 120.998 120.570 -0.005 0.000 2.842 107 I HA 0.447 4.620 4.170 0.005 0.000 0.296 107 I C -0.400 175.625 176.117 -0.154 0.000 1.538 107 I CA -0.926 60.338 61.300 -0.060 0.000 0.994 107 I CB 1.821 39.784 38.000 -0.061 0.000 1.372 107 I HN 0.222 nan 8.210 nan 0.000 0.478 108 G N 6.406 114.959 108.800 -0.412 0.000 2.415 108 G HA2 0.653 4.616 3.960 0.005 0.000 0.269 108 G HA3 0.653 4.616 3.960 0.005 0.000 0.269 108 G C -0.980 173.471 174.900 -0.749 0.000 1.209 108 G CA -0.330 44.280 45.100 -0.816 0.000 0.835 108 G HN 0.509 nan 8.290 nan 0.000 0.534 109 I N 1.586 121.988 120.570 -0.279 0.000 2.571 109 I HA 0.218 4.392 4.170 0.005 0.000 0.286 109 I C -0.965 175.272 176.117 0.201 0.000 1.134 109 I CA -0.667 60.597 61.300 -0.061 0.000 1.052 109 I CB 2.209 40.224 38.000 0.027 0.000 1.237 109 I HN 0.218 nan 8.210 nan 0.000 0.435 110 Q N 4.882 124.835 119.800 0.254 0.000 2.331 110 Q HA 0.854 5.197 4.340 0.005 0.000 0.267 110 Q C -0.919 175.353 176.000 0.453 0.000 1.006 110 Q CA -0.517 55.508 55.803 0.371 0.000 0.818 110 Q CB 3.156 32.056 28.738 0.271 0.000 1.276 110 Q HN 0.825 nan 8.270 nan 0.000 0.450 111 A N 2.130 125.343 122.820 0.655 0.000 2.583 111 A HA 0.576 4.899 4.320 0.005 0.000 0.289 111 A C 0.252 178.080 177.584 0.408 0.000 1.151 111 A CA -0.464 51.875 52.037 0.504 0.000 0.695 111 A CB 0.981 20.068 19.000 0.146 0.000 1.290 111 A HN 0.640 nan 8.150 nan 0.000 0.419 112 M N -0.158 119.472 119.600 0.050 0.000 2.236 112 M HA 0.301 4.784 4.480 0.005 0.000 0.266 112 M C 0.945 177.259 176.300 0.023 0.000 1.070 112 M CA 2.028 57.252 55.300 -0.127 0.000 1.137 112 M CB -0.984 31.459 32.600 -0.262 0.000 1.378 112 M HN 1.271 nan 8.290 nan 0.000 0.426 113 A N -1.181 121.639 122.820 -0.000 0.000 2.438 113 A HA 0.746 5.069 4.320 0.005 0.000 0.301 113 A C -1.713 175.741 177.584 -0.218 0.000 1.101 113 A CA -0.328 51.718 52.037 0.015 0.000 0.621 113 A CB 0.033 19.019 19.000 -0.024 0.000 1.350 113 A HN 0.247 nan 8.150 nan 0.000 0.496 114 A N -0.010 122.718 122.820 -0.153 0.000 2.340 114 A HA 0.830 5.153 4.320 0.005 0.000 0.331 114 A C -0.867 176.633 177.584 -0.141 0.000 1.140 114 A CA -0.465 51.437 52.037 -0.225 0.000 0.801 114 A CB 0.904 19.816 19.000 -0.146 0.000 1.234 114 A HN 1.242 nan 8.150 nan 0.000 0.469 115 I N 2.833 123.311 120.570 -0.152 0.000 2.685 115 I HA 0.301 4.474 4.170 0.005 0.000 0.289 115 I C -1.991 174.060 176.117 -0.110 0.000 1.292 115 I CA -1.605 59.625 61.300 -0.117 0.000 1.050 115 I CB 2.602 40.525 38.000 -0.129 0.000 1.301 115 I HN 0.497 nan 8.210 nan 0.000 0.425 116 P HA -0.052 nan 4.420 nan 0.000 0.220 116 P C 0.522 177.777 177.300 -0.075 0.000 1.148 116 P CA 0.849 63.905 63.100 -0.073 0.000 0.803 116 P CB 0.456 32.124 31.700 -0.054 0.000 0.782 117 V N 1.439 121.305 119.914 -0.080 0.000 2.521 117 V HA 0.323 4.446 4.120 0.005 0.000 0.286 117 V C 1.418 177.456 176.094 -0.094 0.000 1.034 117 V CA -0.112 62.141 62.300 -0.079 0.000 1.045 117 V CB 0.264 32.039 31.823 -0.080 0.000 0.974 117 V HN 0.075 nan 8.190 nan 0.000 0.480 118 G N 3.282 112.034 108.800 -0.080 0.000 2.507 118 G HA2 0.556 4.520 3.960 0.005 0.000 0.271 118 G HA3 0.556 4.520 3.960 0.005 0.000 0.271 118 G C 0.103 174.948 174.900 -0.090 0.000 1.189 118 G CA -0.024 45.027 45.100 -0.082 0.000 0.859 118 G HN 1.132 nan 8.290 nan 0.000 0.542 119 A N 0.124 122.887 122.820 -0.095 0.000 2.351 119 A HA 0.725 5.048 4.320 0.005 0.000 0.257 119 A C 0.925 178.473 177.584 -0.060 0.000 1.087 119 A CA 0.280 52.254 52.037 -0.104 0.000 0.798 119 A CB 0.341 19.268 19.000 -0.121 0.000 1.033 119 A HN 1.690 nan 8.150 nan 0.000 0.488 120 A N 0.208 122.990 122.820 -0.063 0.000 2.327 120 A HA 0.534 4.857 4.320 0.005 0.000 0.255 120 A C 0.996 178.567 177.584 -0.021 0.000 1.099 120 A CA 0.187 52.199 52.037 -0.041 0.000 0.801 120 A CB -0.009 18.967 19.000 -0.041 0.000 1.062 120 A HN 1.771 nan 8.150 nan 0.000 0.496 121 G N -1.250 107.533 108.800 -0.028 0.000 3.993 121 G HA2 0.299 4.262 3.960 0.005 0.000 0.294 121 G HA3 0.299 4.262 3.960 0.005 0.000 0.294 121 G C 0.571 175.451 174.900 -0.034 0.000 1.043 121 G CA 0.572 45.656 45.100 -0.026 0.000 0.839 121 G HN 0.851 nan 8.290 nan 0.000 0.516 122 E N 0.341 120.528 120.200 -0.021 0.000 2.204 122 E HA 0.074 4.427 4.350 0.005 0.000 0.195 122 E C 2.000 178.596 176.600 -0.007 0.000 0.990 122 E CA 1.162 57.552 56.400 -0.017 0.000 0.821 122 E CB -0.136 29.559 29.700 -0.008 0.000 0.750 122 E HN 0.518 nan 8.360 nan 0.000 0.477 123 G N 0.019 108.822 108.800 0.005 0.000 2.163 123 G HA2 -0.237 3.726 3.960 0.005 0.000 0.213 123 G HA3 -0.237 3.726 3.960 0.005 0.000 0.213 123 G C 0.252 175.165 174.900 0.020 0.000 0.991 123 G CA 0.116 45.225 45.100 0.016 0.000 0.653 123 G HN 0.236 nan 8.290 nan 0.000 0.518 124 I N 1.149 121.732 120.570 0.022 0.000 2.752 124 I HA 0.449 4.622 4.170 0.005 0.000 0.287 124 I C 1.187 177.327 176.117 0.037 0.000 1.188 124 I CA 1.410 62.728 61.300 0.030 0.000 1.427 124 I CB 0.827 38.849 38.000 0.036 0.000 1.365 124 I HN 0.831 nan 8.210 nan 0.000 0.585 125 G N 4.384 113.208 108.800 0.039 0.000 2.351 125 G HA2 0.164 4.127 3.960 0.005 0.000 0.353 125 G HA3 0.164 4.127 3.960 0.005 0.000 0.353 125 G C -1.691 173.233 174.900 0.039 0.000 1.358 125 G CA -0.913 44.214 45.100 0.044 0.000 0.995 125 G HN 0.500 nan 8.290 nan 0.000 0.611 126 E N -0.605 119.621 120.200 0.043 0.000 2.244 126 E HA 0.785 5.138 4.350 0.005 0.000 0.266 126 E C -0.120 176.507 176.600 0.045 0.000 0.914 126 E CA -0.609 55.817 56.400 0.043 0.000 0.794 126 E CB 2.046 31.773 29.700 0.046 0.000 1.210 126 E HN 0.575 nan 8.360 nan 0.000 0.414 127 S N 0.689 116.417 115.700 0.047 0.000 2.648 127 S HA 0.356 4.829 4.470 0.005 0.000 0.305 127 S C -0.921 173.717 174.600 0.063 0.000 1.094 127 S CA -0.562 57.669 58.200 0.052 0.000 0.983 127 S CB 0.494 63.724 63.200 0.051 0.000 1.101 127 S HN 0.563 nan 8.310 nan 0.000 0.514 128 D N 0.424 120.868 120.400 0.073 0.000 2.686 128 D HA -0.134 4.509 4.640 0.005 0.000 0.235 128 D C -0.115 176.247 176.300 0.103 0.000 1.160 128 D CA 1.320 55.373 54.000 0.089 0.000 0.645 128 D CB -1.733 39.116 40.800 0.081 0.000 1.039 128 D HN 0.545 nan 8.370 nan 0.000 0.423 129 V N -3.144 116.825 119.914 0.092 0.000 2.960 129 V HA 0.546 4.669 4.120 0.005 0.000 0.315 129 V C 0.678 176.805 176.094 0.055 0.000 1.087 129 V CA -1.305 61.051 62.300 0.093 0.000 0.982 129 V CB 2.439 34.302 31.823 0.067 0.000 1.039 129 V HN 0.105 nan 8.190 nan 0.000 0.437 130 R N 1.714 122.231 120.500 0.029 0.000 2.421 130 R HA 0.522 4.865 4.340 0.005 0.000 0.305 130 R C -0.571 175.626 176.300 -0.171 0.000 1.039 130 R CA 0.127 56.072 56.100 -0.257 0.000 1.003 130 R CB 0.679 30.869 30.300 -0.183 0.000 0.959 130 R HN 1.061 nan 8.270 nan 0.000 0.427 131 V N 1.393 121.191 119.914 -0.194 0.000 2.914 131 V HA 0.620 4.744 4.120 0.005 0.000 0.314 131 V C -1.098 174.957 176.094 -0.065 0.000 1.084 131 V CA -1.161 61.111 62.300 -0.046 0.000 0.963 131 V CB 2.098 33.951 31.823 0.050 0.000 1.025 131 V HN 0.865 nan 8.190 nan 0.000 0.432 132 N N 2.175 120.872 118.700 -0.004 0.000 2.371 132 N HA 0.843 5.586 4.740 0.005 0.000 0.291 132 N C -1.235 174.280 175.510 0.008 0.000 1.053 132 N CA -0.491 52.525 53.050 -0.057 0.000 0.870 132 N CB 1.981 40.434 38.487 -0.058 0.000 1.503 132 N HN 0.998 nan 8.380 nan 0.000 0.485 133 F N 0.466 120.404 119.950 -0.020 0.000 2.744 133 F HA 0.606 5.135 4.527 0.004 0.000 0.311 133 F C 0.650 176.417 175.800 -0.054 0.000 1.144 133 F CA -0.731 57.095 58.000 -0.290 0.000 0.938 133 F CB 0.741 39.120 39.000 -1.035 0.000 1.292 133 F HN 0.520 nan 8.300 nan 0.000 0.444 134 G N 0.441 109.374 108.800 0.220 0.000 2.249 134 G HA2 0.249 4.212 3.960 0.005 0.000 0.273 134 G HA3 0.249 4.212 3.960 0.005 0.000 0.273 134 G C 1.261 176.241 174.900 0.132 0.000 1.036 134 G CA 1.052 46.320 45.100 0.279 0.000 0.824 134 G HN 2.859 nan 8.290 nan 0.000 0.504 135 G N -3.156 105.676 108.800 0.055 0.000 2.168 135 G HA2 0.028 3.991 3.960 0.005 0.000 0.257 135 G HA3 0.028 3.991 3.960 0.005 0.000 0.257 135 G C 0.277 175.131 174.900 -0.075 0.000 0.997 135 G CA 0.766 45.865 45.100 -0.001 0.000 0.708 135 G HN 1.723 nan 8.290 nan 0.000 0.520 136 V N 0.333 120.160 119.914 -0.144 0.000 2.789 136 V HA 0.789 4.913 4.120 0.005 0.000 0.311 136 V C 0.416 176.232 176.094 -0.464 0.000 1.073 136 V CA -0.164 61.919 62.300 -0.362 0.000 0.921 136 V CB 2.233 33.708 31.823 -0.581 0.000 1.009 136 V HN 0.795 nan 8.190 nan 0.000 0.426 137 T N 0.869 115.127 114.554 -0.493 0.000 2.795 137 T HA 0.785 5.138 4.350 0.005 0.000 0.282 137 T C -0.945 173.381 174.700 -0.624 0.000 0.980 137 T CA -0.321 61.526 62.100 -0.422 0.000 1.012 137 T CB 0.747 69.422 68.868 -0.321 0.000 0.936 137 T HN 0.183 nan 8.240 nan 0.000 0.457 138 F N 1.924 121.560 119.950 -0.524 0.000 2.480 138 F HA 0.732 5.262 4.527 0.006 0.000 0.329 138 F C -0.418 175.087 175.800 -0.492 0.000 1.091 138 F CA -1.680 56.084 58.000 -0.394 0.000 0.972 138 F CB 1.603 40.408 39.000 -0.326 0.000 1.150 138 F HN 0.559 nan 8.300 nan 0.000 0.467 139 F N 0.219 120.225 119.950 0.092 0.000 2.556 139 F HA 0.417 4.947 4.527 0.005 0.000 0.314 139 F C 0.222 176.049 175.800 0.046 0.000 1.106 139 F CA -1.027 57.005 58.000 0.054 0.000 0.911 139 F CB 2.049 41.058 39.000 0.016 0.000 1.190 139 F HN 0.280 nan 8.300 nan 0.000 0.448 140 S N 1.335 117.179 115.700 0.240 0.000 2.552 140 S HA 0.373 4.846 4.470 0.005 0.000 0.289 140 S C 0.951 175.609 174.600 0.096 0.000 1.304 140 S CA 0.959 59.239 58.200 0.132 0.000 1.063 140 S CB 0.590 63.856 63.200 0.110 0.000 0.848 140 S HN 1.138 nan 8.310 nan 0.000 0.499 141 G N 2.907 111.719 108.800 0.019 0.000 2.279 141 G HA2 -0.187 3.777 3.960 0.005 0.000 0.223 141 G HA3 -0.187 3.777 3.960 0.005 0.000 0.223 141 G C -0.245 174.620 174.900 -0.059 0.000 1.015 141 G CA -0.199 44.888 45.100 -0.021 0.000 0.621 141 G HN 0.631 nan 8.290 nan 0.000 0.506 142 D N 0.985 121.391 120.400 0.008 0.000 2.368 142 D HA 0.483 5.126 4.640 0.005 0.000 0.240 142 D C 0.141 176.354 176.300 -0.144 0.000 1.169 142 D CA 0.367 54.394 54.000 0.044 0.000 0.906 142 D CB 0.323 41.171 40.800 0.079 0.000 1.187 142 D HN 0.440 nan 8.370 nan 0.000 0.435 143 H N -0.078 118.946 119.070 -0.077 0.000 2.476 143 H HA 0.470 5.029 4.556 0.005 0.000 0.328 143 H C -0.406 174.679 175.328 -0.406 0.000 1.073 143 H CA -0.582 55.328 56.048 -0.231 0.000 1.229 143 H CB 1.186 30.878 29.762 -0.117 0.000 1.432 143 H HN 0.131 nan 8.280 nan 0.000 0.477 144 L N 3.971 124.862 121.223 -0.554 0.000 2.334 144 L HA 0.561 4.904 4.340 0.005 0.000 0.273 144 L C -1.455 174.811 176.870 -1.006 0.000 1.013 144 L CA -0.757 53.779 54.840 -0.508 0.000 0.816 144 L CB 0.896 42.846 42.059 -0.182 0.000 1.278 144 L HN 0.601 nan 8.230 nan 0.000 0.431 145 Y N 3.063 123.204 120.300 -0.264 0.000 2.492 145 Y HA 0.807 5.360 4.550 0.005 0.000 0.346 145 Y C -0.158 175.502 175.900 -0.400 0.000 0.997 145 Y CA -0.659 57.191 58.100 -0.417 0.000 1.025 145 Y CB 2.239 40.520 38.460 -0.298 0.000 1.263 145 Y HN 0.672 nan 8.280 nan 0.000 0.454 146 A N 2.114 124.655 122.820 -0.465 0.000 2.574 146 A HA 0.827 5.150 4.320 0.005 0.000 0.297 146 A C -1.639 175.749 177.584 -0.328 0.000 1.062 146 A CA -0.543 51.224 52.037 -0.451 0.000 0.686 146 A CB 1.822 20.400 19.000 -0.704 0.000 1.285 146 A HN 0.752 nan 8.150 nan 0.000 0.403 147 D N -0.459 119.870 120.400 -0.118 0.000 2.921 147 D HA 0.239 4.882 4.640 0.005 0.000 0.329 147 D C -0.146 176.171 176.300 0.028 0.000 1.293 147 D CA -0.548 53.448 54.000 -0.007 0.000 0.964 147 D CB -0.031 40.789 40.800 0.034 0.000 1.435 147 D HN 0.141 nan 8.370 nan 0.000 0.548 148 N N -1.017 117.710 118.700 0.045 0.000 2.520 148 N HA -0.033 4.711 4.740 0.005 0.000 0.185 148 N C 0.952 176.484 175.510 0.037 0.000 1.068 148 N CA 0.893 53.968 53.050 0.042 0.000 0.911 148 N CB -0.100 38.408 38.487 0.036 0.000 0.961 148 N HN 0.444 nan 8.380 nan 0.000 0.446 149 T N -0.803 113.772 114.554 0.035 0.000 2.976 149 T HA 0.249 4.602 4.350 0.005 0.000 0.257 149 T C 1.030 175.756 174.700 0.044 0.000 1.051 149 T CA 0.870 62.991 62.100 0.036 0.000 1.141 149 T CB 0.400 69.286 68.868 0.031 0.000 0.881 149 T HN 0.416 nan 8.240 nan 0.000 0.461 150 G N 0.041 108.863 108.800 0.037 0.000 2.323 150 G HA2 0.480 4.443 3.960 0.005 0.000 0.291 150 G HA3 0.480 4.443 3.960 0.005 0.000 0.291 150 G C -2.172 172.733 174.900 0.008 0.000 1.278 150 G CA -0.985 44.143 45.100 0.046 0.000 0.860 150 G HN 0.206 nan 8.290 nan 0.000 0.504 151 I N 1.141 121.718 120.570 0.013 0.000 2.498 151 I HA 0.598 4.771 4.170 0.005 0.000 0.290 151 I C -0.118 175.997 176.117 -0.003 0.000 1.032 151 I CA -0.935 60.346 61.300 -0.033 0.000 1.073 151 I CB 1.936 39.895 38.000 -0.069 0.000 1.251 151 I HN 0.709 nan 8.210 nan 0.000 0.426 152 I N 4.294 124.862 120.570 -0.004 0.000 2.785 152 I HA 0.616 4.789 4.170 0.005 0.000 0.302 152 I C -1.801 174.316 176.117 0.001 0.000 1.069 152 I CA -0.899 60.405 61.300 0.006 0.000 1.045 152 I CB 2.829 40.849 38.000 0.033 0.000 1.236 152 I HN 0.436 nan 8.210 nan 0.000 0.429 153 L N 3.795 124.984 121.223 -0.056 0.000 2.376 153 L HA 0.432 4.776 4.340 0.005 0.000 0.275 153 L C -0.629 176.207 176.870 -0.057 0.000 0.987 153 L CA -0.128 54.656 54.840 -0.094 0.000 0.828 153 L CB 1.968 43.844 42.059 -0.306 0.000 1.249 153 L HN 0.924 nan 8.230 nan 0.000 0.409 154 S N 4.512 120.224 115.700 0.020 0.000 2.404 154 S HA 0.280 4.754 4.470 0.005 0.000 0.309 154 S C -0.149 174.469 174.600 0.030 0.000 1.076 154 S CA -0.626 57.581 58.200 0.011 0.000 1.095 154 S CB 0.228 63.455 63.200 0.045 0.000 0.972 154 S HN 0.551 nan 8.310 nan 0.000 0.484 155 E N 3.968 124.167 120.200 -0.001 0.000 2.406 155 E HA 0.185 4.538 4.350 0.005 0.000 0.258 155 E C 0.701 177.326 176.600 0.040 0.000 1.043 155 E CA 0.412 56.828 56.400 0.026 0.000 0.929 155 E CB -0.005 29.702 29.700 0.011 0.000 0.969 155 E HN 0.851 nan 8.360 nan 0.000 0.462 156 D N 0.000 120.447 120.400 0.078 0.000 6.856 156 D HA 0.000 4.643 4.640 0.005 0.000 0.175 156 D CA 0.000 54.046 54.000 0.077 0.000 0.868 156 D CB 0.000 40.911 40.800 0.185 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683