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 1azv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKRLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 T N 2.599 117.182 114.554 0.048 0.000 2.882 2 T HA 0.563 4.913 4.350 0.000 0.000 0.287 2 T C -0.067 174.677 174.700 0.072 0.000 0.992 2 T CA -0.030 62.099 62.100 0.049 0.000 1.076 2 T CB 0.678 69.570 68.868 0.040 0.000 0.961 2 T HN 0.580 nan 8.240 nan 0.000 0.490 3 K N 0.948 121.393 120.400 0.073 0.000 2.385 3 K HA 0.837 5.158 4.320 0.000 0.000 0.248 3 K C -0.948 175.714 176.600 0.105 0.000 0.955 3 K CA -0.976 55.375 56.287 0.107 0.000 0.816 3 K CB 2.443 35.000 32.500 0.096 0.000 1.250 3 K HN 0.654 nan 8.250 nan 0.000 0.434 4 A N 0.836 123.758 122.820 0.170 0.000 2.594 4 A HA 0.812 5.133 4.320 0.000 0.000 0.291 4 A C -1.754 176.003 177.584 0.287 0.000 1.105 4 A CA -0.736 51.392 52.037 0.150 0.000 0.694 4 A CB 2.041 21.050 19.000 0.015 0.000 1.291 4 A HN 0.403 nan 8.150 nan 0.000 0.410 5 V N -0.640 119.415 119.914 0.234 0.000 3.087 5 V HA 0.695 4.815 4.120 0.000 0.000 0.306 5 V C -1.464 174.755 176.094 0.209 0.000 1.187 5 V CA -0.287 62.159 62.300 0.243 0.000 0.999 5 V CB 1.788 33.694 31.823 0.140 0.000 1.049 5 V HN 1.765 nan 8.190 nan 0.000 0.431 6 C N 5.467 124.894 119.300 0.211 0.000 2.481 6 C HA 0.778 5.238 4.460 0.000 0.000 0.324 6 C C -0.852 174.191 174.990 0.089 0.000 1.170 6 C CA -0.323 58.788 59.018 0.155 0.000 1.361 6 C CB 0.884 28.767 27.740 0.239 0.000 1.977 6 C HN 0.812 nan 8.230 nan 0.000 0.459 7 V N 7.531 127.477 119.914 0.053 0.000 2.350 7 V HA 0.386 4.507 4.120 0.000 0.000 0.276 7 V C -0.238 175.866 176.094 0.016 0.000 1.028 7 V CA -0.429 61.887 62.300 0.028 0.000 0.860 7 V CB 1.136 32.971 31.823 0.020 0.000 0.990 7 V HN 0.662 nan 8.190 nan 0.000 0.453 8 L N 5.891 127.118 121.223 0.008 0.000 2.276 8 L HA 0.612 4.952 4.340 0.000 0.000 0.286 8 L C 0.073 176.932 176.870 -0.019 0.000 1.061 8 L CA 0.115 54.952 54.840 -0.005 0.000 0.807 8 L CB 0.815 42.873 42.059 -0.002 0.000 1.177 8 L HN 0.652 nan 8.230 nan 0.000 0.429 9 K N 1.313 121.699 120.400 -0.024 0.000 2.532 9 K HA 0.784 5.104 4.320 0.000 0.000 0.265 9 K C -0.393 176.187 176.600 -0.033 0.000 0.948 9 K CA -0.712 55.559 56.287 -0.026 0.000 0.842 9 K CB 3.009 35.498 32.500 -0.018 0.000 1.392 9 K HN 0.771 nan 8.250 nan 0.000 0.436 10 G N 0.052 108.832 108.800 -0.033 0.000 2.827 10 G HA2 0.221 4.182 3.960 0.000 0.000 0.296 10 G HA3 0.221 4.182 3.960 0.000 0.000 0.296 10 G C -1.277 173.608 174.900 -0.025 0.000 1.362 10 G CA -0.515 44.564 45.100 -0.034 0.000 0.809 10 G HN 0.488 nan 8.290 nan 0.000 0.522 11 D N 0.869 121.257 120.400 -0.021 0.000 2.801 11 D HA 0.460 5.100 4.640 0.000 0.000 0.232 11 D C 0.652 176.944 176.300 -0.013 0.000 1.128 11 D CA 0.829 54.820 54.000 -0.014 0.000 1.003 11 D CB 0.392 41.186 40.800 -0.010 0.000 1.110 11 D HN 0.736 nan 8.370 nan 0.000 0.477 12 G N 0.902 109.692 108.800 -0.017 0.000 2.489 12 G HA2 0.246 4.206 3.960 0.000 0.000 0.305 12 G HA3 0.246 4.206 3.960 0.000 0.000 0.305 12 G C -2.345 172.542 174.900 -0.021 0.000 1.311 12 G CA -0.683 44.407 45.100 -0.017 0.000 0.813 12 G HN -0.104 nan 8.290 nan 0.000 0.480 13 P HA 0.197 nan 4.420 nan 0.000 0.255 13 P C 0.351 177.630 177.300 -0.036 0.000 1.248 13 P CA 0.064 63.150 63.100 -0.024 0.000 0.807 13 P CB 0.486 32.175 31.700 -0.020 0.000 1.150 14 V N 2.865 122.752 119.914 -0.046 0.000 2.521 14 V HA 0.081 4.202 4.120 0.000 0.000 0.286 14 V C 0.548 176.608 176.094 -0.057 0.000 1.034 14 V CA 0.485 62.746 62.300 -0.065 0.000 1.045 14 V CB -0.127 31.643 31.823 -0.087 0.000 0.974 14 V HN 0.331 nan 8.190 nan 0.000 0.480 15 Q N 3.813 123.578 119.800 -0.059 0.000 2.435 15 Q HA 0.848 5.188 4.340 0.000 0.000 0.282 15 Q C -0.550 175.416 176.000 -0.057 0.000 1.020 15 Q CA -0.901 54.874 55.803 -0.047 0.000 0.820 15 Q CB 2.679 31.397 28.738 -0.034 0.000 1.436 15 Q HN 0.786 nan 8.270 nan 0.000 0.395 16 G N 0.619 109.390 108.800 -0.049 0.000 2.559 16 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 16 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 16 G C -1.795 173.076 174.900 -0.048 0.000 1.424 16 G CA -0.817 44.243 45.100 -0.067 0.000 0.786 16 G HN 0.553 nan 8.290 nan 0.000 0.485 17 I N 0.915 121.440 120.570 -0.074 0.000 2.512 17 I HA 0.387 4.557 4.170 0.000 0.000 0.287 17 I C -0.965 175.084 176.117 -0.114 0.000 1.069 17 I CA -0.776 60.496 61.300 -0.047 0.000 1.056 17 I CB 2.029 40.022 38.000 -0.011 0.000 1.229 17 I HN 0.164 nan 8.210 nan 0.000 0.429 18 I N 5.020 125.546 120.570 -0.074 0.000 2.433 18 I HA 0.395 4.566 4.170 0.000 0.000 0.292 18 I C -0.510 175.523 176.117 -0.140 0.000 1.001 18 I CA -0.733 60.457 61.300 -0.184 0.000 1.119 18 I CB 1.581 39.501 38.000 -0.135 0.000 1.289 18 I HN 0.542 nan 8.210 nan 0.000 0.438 19 N N 5.248 123.830 118.700 -0.197 0.000 2.370 19 N HA 0.689 5.429 4.740 0.000 0.000 0.303 19 N C -1.315 174.062 175.510 -0.221 0.000 1.103 19 N CA -0.327 52.708 53.050 -0.026 0.000 0.848 19 N CB 1.738 40.316 38.487 0.152 0.000 1.235 19 N HN 0.259 nan 8.380 nan 0.000 0.496 20 F N 0.090 120.101 119.950 0.103 0.000 2.540 20 F HA 0.448 4.975 4.527 0.000 0.000 0.317 20 F C 0.066 175.918 175.800 0.086 0.000 1.104 20 F CA -0.710 57.346 58.000 0.093 0.000 0.913 20 F CB 2.050 41.090 39.000 0.066 0.000 1.170 20 F HN 0.347 nan 8.300 nan 0.000 0.450 21 E N 2.503 122.854 120.200 0.253 0.000 2.290 21 E HA 0.310 4.661 4.350 0.000 0.000 0.274 21 E C -1.794 174.893 176.600 0.145 0.000 0.889 21 E CA -0.684 55.816 56.400 0.168 0.000 0.760 21 E CB 1.974 31.748 29.700 0.123 0.000 1.206 21 E HN 0.711 nan 8.360 nan 0.000 0.419 22 Q N 4.228 124.096 119.800 0.113 0.000 2.303 22 Q HA 0.264 4.604 4.340 0.000 0.000 0.267 22 Q C -0.154 175.884 176.000 0.064 0.000 1.011 22 Q CA -0.397 55.460 55.803 0.090 0.000 0.740 22 Q CB 1.265 30.055 28.738 0.087 0.000 1.250 22 Q HN 0.568 nan 8.270 nan 0.000 0.458 23 K N 1.740 122.173 120.400 0.054 0.000 2.025 23 K HA -0.065 4.255 4.320 0.000 0.000 0.207 23 K C -0.165 176.455 176.600 0.033 0.000 1.049 23 K CA 1.232 57.543 56.287 0.040 0.000 0.933 23 K CB 0.277 32.798 32.500 0.035 0.000 0.714 23 K HN 0.529 nan 8.250 nan 0.000 0.438 24 E N -0.836 119.383 120.200 0.033 0.000 2.312 24 E HA 0.141 4.492 4.350 0.000 0.000 0.267 24 E C -0.037 176.578 176.600 0.025 0.000 0.894 24 E CA -0.371 56.044 56.400 0.025 0.000 0.773 24 E CB 1.988 31.700 29.700 0.021 0.000 1.241 24 E HN -0.148 nan 8.360 nan 0.000 0.432 25 S N 1.609 117.319 115.700 0.018 0.000 2.380 25 S HA -0.212 4.258 4.470 0.000 0.000 0.229 25 S C 0.631 175.238 174.600 0.011 0.000 1.043 25 S CA 2.113 60.321 58.200 0.013 0.000 1.038 25 S CB -0.334 62.870 63.200 0.005 0.000 0.872 25 S HN 0.600 nan 8.310 nan 0.000 0.456 26 N N -0.437 118.268 118.700 0.009 0.000 2.372 26 N HA 0.596 5.336 4.740 0.000 0.000 0.291 26 N C -0.384 175.137 175.510 0.019 0.000 1.024 26 N CA 0.209 53.263 53.050 0.006 0.000 0.873 26 N CB 1.692 40.177 38.487 -0.003 0.000 1.206 26 N HN 0.312 nan 8.380 nan 0.000 0.486 27 G N 1.051 109.868 108.800 0.028 0.000 2.337 27 G HA2 0.154 4.114 3.960 0.000 0.000 0.310 27 G HA3 0.154 4.114 3.960 0.000 0.000 0.310 27 G C -3.304 171.627 174.900 0.051 0.000 1.534 27 G CA -1.035 44.087 45.100 0.036 0.000 0.982 27 G HN 0.610 nan 8.290 nan 0.000 0.672 28 P HA 0.459 nan 4.420 nan 0.000 0.272 28 P C -0.264 177.090 177.300 0.091 0.000 1.230 28 P CA -0.211 62.933 63.100 0.073 0.000 0.788 28 P CB 1.471 33.211 31.700 0.067 0.000 0.949 29 V N 3.062 123.048 119.914 0.119 0.000 2.398 29 V HA 0.242 4.362 4.120 0.000 0.000 0.286 29 V C 0.676 176.868 176.094 0.163 0.000 1.026 29 V CA -0.505 61.890 62.300 0.159 0.000 0.868 29 V CB 1.082 33.030 31.823 0.207 0.000 0.982 29 V HN 0.440 nan 8.190 nan 0.000 0.443 30 K N 3.427 123.918 120.400 0.152 0.000 2.227 30 K HA 0.571 4.892 4.320 0.000 0.000 0.280 30 K C -0.671 175.994 176.600 0.108 0.000 1.041 30 K CA -0.396 55.968 56.287 0.128 0.000 0.905 30 K CB 2.024 34.593 32.500 0.115 0.000 1.068 30 K HN 0.539 nan 8.250 nan 0.000 0.470 31 V N 3.607 123.547 119.914 0.042 0.000 2.417 31 V HA 0.584 4.705 4.120 0.000 0.000 0.291 31 V C -1.745 174.281 176.094 -0.113 0.000 1.024 31 V CA -0.544 61.648 62.300 -0.179 0.000 0.861 31 V CB 0.742 32.401 31.823 -0.272 0.000 0.985 31 V HN 0.854 nan 8.190 nan 0.000 0.436 32 W N 5.586 126.762 121.300 -0.207 0.000 2.998 32 W HA 0.874 5.535 4.660 0.001 0.000 0.335 32 W C -0.121 176.313 176.519 -0.142 0.000 1.110 32 W CA 0.405 57.670 57.345 -0.134 0.000 1.230 32 W CB 2.025 31.435 29.460 -0.083 0.000 1.405 32 W HN 1.151 nan 8.180 nan 0.000 0.493 33 G N 1.687 109.298 108.800 -1.981 0.000 2.364 33 G HA2 0.553 4.513 3.960 0.000 0.000 0.286 33 G HA3 0.553 4.513 3.960 0.000 0.000 0.286 33 G C -1.341 172.849 174.900 -1.183 0.000 1.241 33 G CA -0.193 44.000 45.100 -1.513 0.000 0.887 33 G HN 1.158 nan 8.290 nan 0.000 0.484 34 S N -1.336 113.986 115.700 -0.631 0.000 2.543 34 S HA 0.741 5.211 4.470 0.000 0.000 0.274 34 S C -1.342 173.106 174.600 -0.254 0.000 1.149 34 S CA -0.744 57.221 58.200 -0.393 0.000 0.866 34 S CB 1.443 64.487 63.200 -0.260 0.000 1.111 34 S HN 1.002 nan 8.310 nan 0.000 0.457 35 I N 1.755 122.196 120.570 -0.216 0.000 2.689 35 I HA 0.653 4.823 4.170 0.000 0.000 0.299 35 I C -0.427 175.610 176.117 -0.133 0.000 1.059 35 I CA -0.802 60.401 61.300 -0.162 0.000 1.055 35 I CB 2.481 40.373 38.000 -0.179 0.000 1.243 35 I HN 0.954 nan 8.210 nan 0.000 0.425 36 K N 2.847 123.185 120.400 -0.103 0.000 2.409 36 K HA 0.710 5.031 4.320 0.000 0.000 0.252 36 K C -0.188 176.365 176.600 -0.079 0.000 1.036 36 K CA -0.868 55.369 56.287 -0.082 0.000 0.871 36 K CB 1.418 33.884 32.500 -0.056 0.000 1.374 36 K HN 0.392 nan 8.250 nan 0.000 0.459 37 R N -0.849 119.614 120.500 -0.061 0.000 3.872 37 R HA -0.131 4.209 4.340 0.000 0.000 0.341 37 R C -0.844 175.415 176.300 -0.069 0.000 1.172 37 R CA 0.208 56.277 56.100 -0.052 0.000 0.901 37 R CB -2.209 28.064 30.300 -0.046 0.000 1.422 37 R HN 0.551 nan 8.270 nan 0.000 0.523 38 L N 0.939 122.105 121.223 -0.095 0.000 2.399 38 L HA 0.346 4.686 4.340 0.000 0.000 0.265 38 L C 1.214 178.072 176.870 -0.019 0.000 1.089 38 L CA 0.238 54.991 54.840 -0.146 0.000 0.802 38 L CB 1.243 43.152 42.059 -0.251 0.000 1.180 38 L HN 0.222 nan 8.230 nan 0.000 0.454 39 T N -0.814 113.794 114.554 0.090 0.000 2.869 39 T HA 0.273 4.623 4.350 0.000 0.000 0.295 39 T C 0.107 174.931 174.700 0.208 0.000 0.987 39 T CA -0.775 61.416 62.100 0.151 0.000 1.109 39 T CB 0.545 69.517 68.868 0.174 0.000 0.932 39 T HN 0.620 nan 8.240 nan 0.000 0.518 40 E N 1.486 121.745 120.200 0.098 0.000 2.481 40 E HA 0.396 4.747 4.350 0.000 0.000 0.263 40 E C 0.637 177.272 176.600 0.059 0.000 0.992 40 E CA 0.608 57.051 56.400 0.072 0.000 0.938 40 E CB -0.448 29.271 29.700 0.032 0.000 0.933 40 E HN 1.183 nan 8.360 nan 0.000 0.453 41 G N 2.017 110.841 108.800 0.041 0.000 2.331 41 G HA2 -0.025 3.935 3.960 0.000 0.000 0.402 41 G HA3 -0.025 3.935 3.960 0.000 0.000 0.402 41 G C -1.565 173.300 174.900 -0.059 0.000 1.275 41 G CA -0.679 44.398 45.100 -0.038 0.000 1.003 41 G HN 0.481 nan 8.290 nan 0.000 0.500 42 L N 1.580 122.719 121.223 -0.141 0.000 2.397 42 L HA 0.632 4.972 4.340 0.000 0.000 0.271 42 L C 0.341 177.048 176.870 -0.272 0.000 1.148 42 L CA -0.121 54.653 54.840 -0.109 0.000 0.825 42 L CB 0.714 42.732 42.059 -0.067 0.000 1.117 42 L HN 0.629 nan 8.230 nan 0.000 0.456 43 H N 1.628 120.707 119.070 0.015 0.000 2.947 43 H HA 0.314 4.870 4.556 0.000 0.000 0.354 43 H C -0.052 175.317 175.328 0.068 0.000 1.085 43 H CA -0.682 55.392 56.048 0.044 0.000 1.253 43 H CB 1.779 31.552 29.762 0.019 0.000 1.757 43 H HN 0.723 nan 8.280 nan 0.000 0.523 44 G N 1.615 110.550 108.800 0.225 0.000 2.414 44 G HA2 0.187 4.147 3.960 0.000 0.000 0.236 44 G HA3 0.187 4.147 3.960 0.000 0.000 0.236 44 G C -0.934 173.989 174.900 0.038 0.000 1.293 44 G CA 0.146 45.311 45.100 0.108 0.000 0.869 44 G HN 0.358 nan 8.290 nan 0.000 0.556 45 F N 2.865 122.534 119.950 -0.468 0.000 2.716 45 F HA 0.481 5.008 4.527 0.000 0.000 0.354 45 F C -0.393 175.182 175.800 -0.376 0.000 1.168 45 F CA -1.007 56.808 58.000 -0.309 0.000 1.045 45 F CB 0.945 39.879 39.000 -0.111 0.000 1.311 45 F HN 0.638 nan 8.300 nan 0.000 0.477 46 H N 2.403 121.422 119.070 -0.086 0.000 2.946 46 H HA 0.693 5.249 4.556 0.000 0.000 0.365 46 H C -1.286 173.990 175.328 -0.087 0.000 1.197 46 H CA -1.461 54.496 56.048 -0.150 0.000 1.131 46 H CB 2.058 31.641 29.762 -0.299 0.000 1.849 46 H HN 0.163 nan 8.280 nan 0.000 0.555 47 V N 2.435 122.393 119.914 0.074 0.000 2.364 47 V HA 0.126 4.246 4.120 0.000 0.000 0.272 47 V C 0.092 176.294 176.094 0.182 0.000 1.036 47 V CA -0.465 61.884 62.300 0.083 0.000 0.880 47 V CB 0.247 32.089 31.823 0.032 0.000 0.991 47 V HN 0.710 nan 8.190 nan 0.000 0.460 48 H N 2.734 121.820 119.070 0.027 0.000 2.482 48 H HA 0.194 4.750 4.556 0.000 0.000 0.344 48 H C 0.908 176.175 175.328 -0.102 0.000 1.151 48 H CA -0.333 55.744 56.048 0.049 0.000 1.300 48 H CB 2.197 32.009 29.762 0.084 0.000 1.494 48 H HN 0.766 nan 8.280 nan 0.000 0.542 49 E N 2.142 122.268 120.200 -0.123 0.000 2.097 49 E HA -0.144 4.206 4.350 0.000 0.000 0.196 49 E C -0.428 175.808 176.600 -0.606 0.000 1.000 49 E CA 1.182 57.298 56.400 -0.472 0.000 0.804 49 E CB 0.236 29.482 29.700 -0.756 0.000 0.740 49 E HN 0.250 nan 8.360 nan 0.000 0.454 50 F N -0.837 119.117 119.950 0.006 0.000 2.422 50 F HA 0.432 4.959 4.527 0.000 0.000 0.333 50 F C 1.037 176.815 175.800 -0.036 0.000 1.095 50 F CA -0.795 57.190 58.000 -0.026 0.000 1.038 50 F CB 1.761 40.763 39.000 0.002 0.000 1.156 50 F HN -0.131 nan 8.300 nan 0.000 0.483 51 G N 1.005 109.894 108.800 0.149 0.000 3.882 51 G HA2 0.090 4.050 3.960 0.000 0.000 0.283 51 G HA3 0.090 4.050 3.960 0.000 0.000 0.283 51 G C -0.769 174.166 174.900 0.059 0.000 1.283 51 G CA -0.136 44.995 45.100 0.053 0.000 1.402 51 G HN 0.480 nan 8.290 nan 0.000 0.618 52 D N 0.223 120.680 120.400 0.096 0.000 2.414 52 D HA 0.186 4.826 4.640 0.000 0.000 0.232 52 D C 0.135 176.457 176.300 0.038 0.000 1.070 52 D CA -0.506 53.524 54.000 0.050 0.000 0.839 52 D CB 0.567 41.389 40.800 0.037 0.000 1.079 52 D HN 0.204 nan 8.370 nan 0.000 0.521 53 N N 1.910 120.618 118.700 0.013 0.000 2.416 53 N HA 0.009 4.749 4.740 0.000 0.000 0.267 53 N C 1.148 176.657 175.510 -0.001 0.000 1.294 53 N CA -0.033 53.019 53.050 0.004 0.000 0.891 53 N CB 0.884 39.368 38.487 -0.004 0.000 1.238 53 N HN 0.390 nan 8.380 nan 0.000 0.508 54 T N -2.471 112.081 114.554 -0.003 0.000 2.867 54 T HA -0.044 4.306 4.350 0.000 0.000 0.268 54 T C 1.294 175.991 174.700 -0.005 0.000 1.057 54 T CA 0.601 62.696 62.100 -0.007 0.000 1.136 54 T CB 0.049 68.909 68.868 -0.014 0.000 0.874 54 T HN 0.113 nan 8.240 nan 0.000 0.466 55 A N 0.751 123.570 122.820 -0.001 0.000 3.041 55 A HA 0.744 5.064 4.320 0.000 0.000 0.307 55 A C 1.243 178.828 177.584 0.001 0.000 1.116 55 A CA -0.049 51.989 52.037 0.001 0.000 1.001 55 A CB -0.949 18.054 19.000 0.005 0.000 1.112 55 A HN 1.101 nan 8.150 nan 0.000 0.556 56 G N -0.550 108.247 108.800 -0.004 0.000 2.547 56 G HA2 -0.349 3.611 3.960 0.000 0.000 0.271 56 G HA3 -0.349 3.611 3.960 0.000 0.000 0.271 56 G C 1.035 175.925 174.900 -0.016 0.000 1.209 56 G CA 0.172 45.265 45.100 -0.011 0.000 0.959 56 G HN 0.898 nan 8.290 nan 0.000 0.563 57 c N 0.527 119.108 118.600 -0.031 0.000 2.500 57 c HA 0.209 4.779 4.570 0.000 0.000 0.273 57 c C 3.059 177.132 174.090 -0.029 0.000 1.428 57 c CA 1.517 57.811 56.329 -0.057 0.000 1.766 57 c CB -1.492 40.955 42.510 -0.106 0.000 1.817 57 c HN 0.825 nan 8.230 nan 0.000 0.543 58 T N 1.842 116.397 114.554 0.001 0.000 2.759 58 T HA -0.146 4.204 4.350 0.000 0.000 0.269 58 T C 1.787 176.524 174.700 0.060 0.000 1.042 58 T CA 2.119 64.239 62.100 0.032 0.000 1.140 58 T CB -0.284 68.600 68.868 0.027 0.000 0.864 58 T HN 0.748 nan 8.240 nan 0.000 0.455 59 S N 1.014 116.746 115.700 0.053 0.000 2.631 59 S HA 0.418 4.888 4.470 0.000 0.000 0.217 59 S C 2.026 176.717 174.600 0.152 0.000 0.958 59 S CA 0.262 58.509 58.200 0.079 0.000 0.920 59 S CB -0.116 63.106 63.200 0.036 0.000 0.776 59 S HN 0.484 nan 8.310 nan 0.000 0.517 60 A N 1.509 124.414 122.820 0.141 0.000 2.168 60 A HA 0.506 4.826 4.320 0.000 0.000 0.215 60 A C 1.561 179.327 177.584 0.304 0.000 1.152 60 A CA 0.641 52.790 52.037 0.187 0.000 0.716 60 A CB -1.098 17.932 19.000 0.050 0.000 0.794 60 A HN 1.253 nan 8.150 nan 0.000 0.465 61 G N -0.918 108.081 108.800 0.332 0.000 2.632 61 G HA2 -0.134 3.826 3.960 0.000 0.000 0.224 61 G HA3 -0.134 3.826 3.960 0.000 0.000 0.224 61 G C -2.638 172.417 174.900 0.259 0.000 1.341 61 G CA -0.232 45.057 45.100 0.315 0.000 0.880 61 G HN 0.498 nan 8.290 nan 0.000 0.566 62 P HA 0.328 nan 4.420 nan 0.000 0.297 62 P C -0.151 176.990 177.300 -0.265 0.000 1.307 62 P CA -0.527 62.513 63.100 -0.100 0.000 0.773 62 P CB 0.432 32.038 31.700 -0.158 0.000 1.265 63 H N -1.101 117.658 119.070 -0.518 0.000 2.897 63 H HA 0.013 4.569 4.556 0.000 0.000 0.347 63 H C 0.059 175.210 175.328 -0.296 0.000 1.068 63 H CA -0.602 55.154 56.048 -0.486 0.000 1.426 63 H CB -0.054 29.545 29.762 -0.271 0.000 1.410 63 H HN 0.273 nan 8.280 nan 0.000 0.597 64 F N 3.352 123.192 119.950 -0.184 0.000 2.557 64 F HA -0.011 4.516 4.527 0.000 0.000 0.384 64 F C 0.248 175.924 175.800 -0.207 0.000 1.057 64 F CA -0.513 57.362 58.000 -0.208 0.000 1.169 64 F CB -0.131 38.774 39.000 -0.157 0.000 1.070 64 F HN 0.488 nan 8.300 nan 0.000 0.554 65 N N 8.010 126.401 118.700 -0.516 0.000 2.664 65 N HA 0.284 5.025 4.740 0.000 0.000 0.287 65 N C -2.037 173.189 175.510 -0.472 0.000 1.869 65 N CA -1.511 51.229 53.050 -0.517 0.000 0.832 65 N CB 0.446 38.617 38.487 -0.527 0.000 1.293 65 N HN 0.266 nan 8.380 nan 0.000 0.498 66 P HA -0.099 nan 4.420 nan 0.000 0.223 66 P C 0.775 177.937 177.300 -0.230 0.000 1.144 66 P CA 0.842 63.708 63.100 -0.391 0.000 0.783 66 P CB 0.494 31.926 31.700 -0.447 0.000 0.771 67 L N -1.151 119.923 121.223 -0.249 0.000 2.607 67 L HA 0.155 4.495 4.340 0.000 0.000 0.228 67 L C 0.594 177.412 176.870 -0.086 0.000 1.123 67 L CA -0.028 54.733 54.840 -0.131 0.000 0.890 67 L CB -0.595 41.393 42.059 -0.119 0.000 1.103 67 L HN -0.158 nan 8.230 nan 0.000 0.468 68 S N 0.331 115.971 115.700 -0.101 0.000 3.682 68 S HA -0.211 4.260 4.470 0.000 0.000 0.354 68 S C 0.576 175.166 174.600 -0.017 0.000 1.034 68 S CA 0.671 58.835 58.200 -0.061 0.000 1.084 68 S CB -1.131 62.042 63.200 -0.045 0.000 0.903 68 S HN 0.493 nan 8.310 nan 0.000 0.470 69 R N 0.854 121.363 120.500 0.015 0.000 2.549 69 R HA 0.532 4.872 4.340 0.000 0.000 0.259 69 R C 0.392 176.771 176.300 0.130 0.000 1.095 69 R CA -0.535 55.591 56.100 0.042 0.000 1.148 69 R CB 0.628 30.933 30.300 0.007 0.000 1.181 69 R HN 0.199 nan 8.270 nan 0.000 0.571 70 K N 0.016 120.430 120.400 0.023 0.000 2.090 70 K HA 0.121 4.441 4.320 0.000 0.000 0.249 70 K C -0.616 175.789 176.600 -0.324 0.000 0.995 70 K CA -0.649 55.628 56.287 -0.016 0.000 0.914 70 K CB 0.845 33.331 32.500 -0.025 0.000 1.057 70 K HN 0.499 nan 8.250 nan 0.000 0.462 71 H N -0.586 118.160 119.070 -0.541 0.000 2.928 71 H HA 0.248 4.804 4.556 0.000 0.000 0.338 71 H C 0.030 175.145 175.328 -0.356 0.000 1.047 71 H CA 1.150 56.748 56.048 -0.751 0.000 1.435 71 H CB 0.529 30.034 29.762 -0.429 0.000 1.428 71 H HN 0.664 nan 8.280 nan 0.000 0.590 72 G N 1.840 110.018 108.800 -1.036 0.000 2.815 72 G HA2 0.512 4.472 3.960 0.000 0.000 0.305 72 G HA3 0.512 4.472 3.960 0.000 0.000 0.305 72 G C -0.533 174.049 174.900 -0.530 0.000 1.277 72 G CA -0.468 44.289 45.100 -0.572 0.000 0.795 72 G HN 0.902 nan 8.290 nan 0.000 0.528 73 G N -1.205 107.456 108.800 -0.232 0.000 2.552 73 G HA2 0.578 4.538 3.960 0.000 0.000 0.324 73 G HA3 0.578 4.538 3.960 0.000 0.000 0.324 73 G C -1.690 173.162 174.900 -0.080 0.000 1.217 73 G CA -1.141 43.893 45.100 -0.110 0.000 0.989 73 G HN 0.294 nan 8.290 nan 0.000 0.490 74 P HA -0.052 nan 4.420 nan 0.000 0.218 74 P C 1.450 178.750 177.300 0.000 0.000 1.148 74 P CA 1.232 64.337 63.100 0.008 0.000 0.822 74 P CB 0.263 31.992 31.700 0.048 0.000 0.784 75 K N -1.299 119.098 120.400 -0.005 0.000 2.400 75 K HA 0.059 4.380 4.320 0.000 0.000 0.194 75 K C 0.141 176.731 176.600 -0.017 0.000 1.033 75 K CA 0.326 56.611 56.287 -0.004 0.000 1.021 75 K CB -0.210 32.291 32.500 0.002 0.000 0.808 75 K HN 0.235 nan 8.250 nan 0.000 0.505 76 D N 1.652 122.030 120.400 -0.038 0.000 2.341 76 D HA -0.041 4.599 4.640 0.000 0.000 0.245 76 D C 1.112 177.384 176.300 -0.046 0.000 1.106 76 D CA 0.183 54.154 54.000 -0.049 0.000 0.905 76 D CB 1.475 42.227 40.800 -0.081 0.000 1.202 76 D HN 0.017 nan 8.370 nan 0.000 0.426 77 E N 1.195 121.372 120.200 -0.039 0.000 2.046 77 E HA -0.152 4.198 4.350 0.000 0.000 0.190 77 E C 0.054 176.627 176.600 -0.046 0.000 0.982 77 E CA 1.186 57.568 56.400 -0.031 0.000 0.800 77 E CB 0.159 29.845 29.700 -0.023 0.000 0.756 77 E HN 0.319 nan 8.360 nan 0.000 0.449 78 E N 1.381 121.545 120.200 -0.060 0.000 2.001 78 E HA 0.195 4.545 4.350 0.000 0.000 0.279 78 E C -0.601 175.920 176.600 -0.132 0.000 1.045 78 E CA -0.172 56.182 56.400 -0.077 0.000 0.833 78 E CB 0.378 30.039 29.700 -0.066 0.000 1.077 78 E HN 0.298 nan 8.360 nan 0.000 0.397 79 R N 1.660 122.074 120.500 -0.143 0.000 2.690 79 R HA 0.385 4.725 4.340 0.000 0.000 0.269 79 R C -0.689 175.525 176.300 -0.144 0.000 1.037 79 R CA -0.845 55.115 56.100 -0.234 0.000 0.877 79 R CB 0.854 31.036 30.300 -0.197 0.000 1.255 79 R HN 0.313 nan 8.270 nan 0.000 0.467 80 H N -0.007 118.969 119.070 -0.157 0.000 2.679 80 H HA 0.076 4.632 4.556 0.000 0.000 0.369 80 H C 1.076 176.287 175.328 -0.194 0.000 1.178 80 H CA -0.600 55.352 56.048 -0.161 0.000 1.419 80 H CB 1.465 31.182 29.762 -0.075 0.000 1.458 80 H HN 0.265 nan 8.280 nan 0.000 0.605 81 V N 2.163 121.970 119.914 -0.177 0.000 2.392 81 V HA -0.200 3.920 4.120 0.000 0.000 0.249 81 V C 2.259 178.325 176.094 -0.046 0.000 1.059 81 V CA 2.324 64.482 62.300 -0.236 0.000 1.051 81 V CB -0.664 30.806 31.823 -0.588 0.000 0.658 81 V HN 1.059 nan 8.190 nan 0.000 0.455 82 G N -0.608 108.204 108.800 0.019 0.000 2.956 82 G HA2 -0.058 3.902 3.960 0.000 0.000 0.207 82 G HA3 -0.058 3.902 3.960 0.000 0.000 0.207 82 G C 0.073 174.997 174.900 0.040 0.000 1.162 82 G CA -0.108 45.043 45.100 0.086 0.000 0.796 82 G HN 0.442 nan 8.290 nan 0.000 0.527 83 D N 0.794 121.205 120.400 0.018 0.000 2.402 83 D HA 0.210 4.850 4.640 0.000 0.000 0.235 83 D C 1.069 177.426 176.300 0.096 0.000 1.226 83 D CA -0.056 53.956 54.000 0.020 0.000 0.918 83 D CB 1.270 41.968 40.800 -0.170 0.000 1.043 83 D HN 0.108 nan 8.370 nan 0.000 0.506 84 L N 1.416 122.755 121.223 0.193 0.000 2.700 84 L HA 0.235 4.575 4.340 0.000 0.000 0.234 84 L C 1.538 178.559 176.870 0.253 0.000 1.156 84 L CA -0.238 54.721 54.840 0.198 0.000 0.946 84 L CB -0.282 41.889 42.059 0.185 0.000 1.216 84 L HN 0.544 nan 8.230 nan 0.000 0.493 85 G N 0.988 109.938 108.800 0.250 0.000 2.527 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 85 G C -0.174 174.850 174.900 0.206 0.000 1.175 85 G CA -0.383 44.843 45.100 0.210 0.000 0.962 85 G HN 0.306 nan 8.290 nan 0.000 0.560 86 N N -0.627 118.155 118.700 0.135 0.000 2.319 86 N HA 0.593 5.334 4.740 0.000 0.000 0.305 86 N C -1.018 174.499 175.510 0.012 0.000 1.103 86 N CA -0.329 52.776 53.050 0.092 0.000 0.815 86 N CB 2.372 40.899 38.487 0.066 0.000 1.288 86 N HN 0.491 nan 8.380 nan 0.000 0.493 87 V N 1.152 121.047 119.914 -0.030 0.000 2.459 87 V HA 0.361 4.481 4.120 0.000 0.000 0.295 87 V C -0.350 175.718 176.094 -0.044 0.000 1.029 87 V CA -0.356 61.844 62.300 -0.167 0.000 0.874 87 V CB 1.839 33.425 31.823 -0.395 0.000 0.985 87 V HN 0.645 nan 8.190 nan 0.000 0.438 88 T N 5.475 119.992 114.554 -0.061 0.000 2.753 88 T HA 0.617 4.967 4.350 0.000 0.000 0.297 88 T C 0.071 174.766 174.700 -0.008 0.000 0.981 88 T CA -0.185 61.909 62.100 -0.010 0.000 0.956 88 T CB 1.127 69.983 68.868 -0.020 0.000 0.936 88 T HN 0.854 nan 8.240 nan 0.000 0.463 89 A N 3.784 126.636 122.820 0.054 0.000 2.331 89 A HA 0.594 4.915 4.320 0.000 0.000 0.283 89 A C 0.438 178.036 177.584 0.023 0.000 1.142 89 A CA -0.893 51.160 52.037 0.027 0.000 0.812 89 A CB 0.283 19.319 19.000 0.060 0.000 1.074 89 A HN 0.852 nan 8.150 nan 0.000 0.497 90 D N 1.703 122.103 120.400 0.001 0.000 2.478 90 D HA 0.178 4.819 4.640 0.000 0.000 0.274 90 D C 0.811 177.116 176.300 0.008 0.000 1.234 90 D CA -0.470 53.532 54.000 0.003 0.000 1.069 90 D CB 0.386 41.184 40.800 -0.003 0.000 1.113 90 D HN 0.210 nan 8.370 nan 0.000 0.571 91 K N -0.674 119.730 120.400 0.006 0.000 2.152 91 K HA -0.106 4.215 4.320 0.000 0.000 0.206 91 K C 0.794 177.397 176.600 0.004 0.000 1.048 91 K CA 1.126 57.417 56.287 0.006 0.000 0.933 91 K CB -0.354 32.148 32.500 0.004 0.000 0.721 91 K HN 0.467 nan 8.250 nan 0.000 0.447 92 D N -0.523 119.877 120.400 0.000 0.000 2.340 92 D HA 0.045 4.685 4.640 0.000 0.000 0.220 92 D C 0.807 177.102 176.300 -0.008 0.000 1.039 92 D CA 0.606 54.604 54.000 -0.003 0.000 0.866 92 D CB 0.256 41.053 40.800 -0.004 0.000 0.913 92 D HN 0.339 nan 8.370 nan 0.000 0.523 93 G N 0.558 109.355 108.800 -0.006 0.000 2.160 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 93 G C 0.134 175.010 174.900 -0.039 0.000 1.022 93 G CA 0.126 45.217 45.100 -0.016 0.000 0.741 93 G HN 0.273 nan 8.290 nan 0.000 0.508 94 V N 0.217 120.109 119.914 -0.037 0.000 2.384 94 V HA 0.790 4.911 4.120 0.000 0.000 0.287 94 V C 0.497 176.550 176.094 -0.069 0.000 1.020 94 V CA -0.250 62.017 62.300 -0.055 0.000 0.850 94 V CB 1.727 33.527 31.823 -0.038 0.000 0.987 94 V HN 1.182 nan 8.190 nan 0.000 0.436 95 A N 3.477 126.229 122.820 -0.113 0.000 2.277 95 A HA 0.632 4.952 4.320 0.000 0.000 0.318 95 A C -0.504 176.960 177.584 -0.199 0.000 1.339 95 A CA -0.504 51.446 52.037 -0.144 0.000 0.875 95 A CB 0.176 19.069 19.000 -0.178 0.000 1.158 95 A HN 0.838 nan 8.150 nan 0.000 0.514 96 D N 1.170 121.473 120.400 -0.163 0.000 2.264 96 D HA 0.449 5.089 4.640 0.000 0.000 0.250 96 D C -0.418 175.720 176.300 -0.270 0.000 1.113 96 D CA 0.453 54.334 54.000 -0.198 0.000 0.871 96 D CB 1.492 42.258 40.800 -0.057 0.000 1.167 96 D HN 0.245 nan 8.370 nan 0.000 0.447 97 V N 2.160 121.807 119.914 -0.445 0.000 2.384 97 V HA 0.498 4.618 4.120 0.000 0.000 0.287 97 V C -0.135 175.723 176.094 -0.393 0.000 1.020 97 V CA -0.579 61.449 62.300 -0.452 0.000 0.850 97 V CB 1.564 33.023 31.823 -0.606 0.000 0.987 97 V HN 0.496 nan 8.190 nan 0.000 0.436 98 S N 5.950 121.562 115.700 -0.147 0.000 2.383 98 S HA 0.638 5.109 4.470 0.000 0.000 0.196 98 S C -0.775 173.844 174.600 0.032 0.000 1.364 98 S CA -0.335 57.889 58.200 0.040 0.000 1.212 98 S CB -0.055 63.246 63.200 0.168 0.000 1.171 98 S HN 0.568 nan 8.310 nan 0.000 0.456 99 I N 2.366 122.953 120.570 0.028 0.000 2.693 99 I HA 0.552 4.722 4.170 0.000 0.000 0.303 99 I C -0.075 176.092 176.117 0.083 0.000 1.025 99 I CA -0.691 60.644 61.300 0.059 0.000 1.086 99 I CB 2.122 40.176 38.000 0.090 0.000 1.268 99 I HN 0.444 nan 8.210 nan 0.000 0.440 100 E N 3.648 123.899 120.200 0.084 0.000 2.244 100 E HA 0.342 4.693 4.350 0.000 0.000 0.260 100 E C -1.858 174.797 176.600 0.091 0.000 0.884 100 E CA -0.529 55.925 56.400 0.089 0.000 0.777 100 E CB 1.829 31.573 29.700 0.074 0.000 1.197 100 E HN 0.587 nan 8.360 nan 0.000 0.416 101 D N 1.413 121.879 120.400 0.110 0.000 2.481 101 D HA 0.256 4.896 4.640 0.000 0.000 0.244 101 D C 0.134 176.493 176.300 0.098 0.000 1.057 101 D CA -0.470 53.593 54.000 0.104 0.000 0.848 101 D CB 1.600 42.476 40.800 0.126 0.000 1.388 101 D HN 0.289 nan 8.370 nan 0.000 0.475 102 S N 0.822 116.570 115.700 0.081 0.000 2.524 102 S HA 0.086 4.556 4.470 0.000 0.000 0.215 102 S C 1.282 175.936 174.600 0.089 0.000 0.986 102 S CA -0.278 57.967 58.200 0.075 0.000 0.911 102 S CB 0.440 63.674 63.200 0.056 0.000 0.805 102 S HN 0.323 nan 8.310 nan 0.000 0.501 103 V N 2.584 122.557 119.914 0.099 0.000 2.575 103 V HA 0.263 4.384 4.120 0.000 0.000 0.242 103 V C 1.238 177.438 176.094 0.176 0.000 1.045 103 V CA 0.320 62.699 62.300 0.131 0.000 1.065 103 V CB -0.489 31.373 31.823 0.066 0.000 0.717 103 V HN 0.639 nan 8.190 nan 0.000 0.467 104 I N -1.257 119.397 120.570 0.139 0.000 3.004 104 I HA 0.549 4.719 4.170 0.000 0.000 0.287 104 I C 0.076 176.285 176.117 0.152 0.000 1.144 104 I CA 0.421 61.812 61.300 0.153 0.000 1.353 104 I CB 1.043 39.124 38.000 0.135 0.000 1.417 104 I HN 0.096 nan 8.210 nan 0.000 0.602 105 S N 2.608 118.391 115.700 0.138 0.000 2.570 105 S HA 0.540 5.010 4.470 0.000 0.000 0.270 105 S C -0.043 174.582 174.600 0.041 0.000 1.149 105 S CA -0.864 57.395 58.200 0.098 0.000 0.837 105 S CB 1.661 64.925 63.200 0.107 0.000 1.124 105 S HN 0.708 nan 8.310 nan 0.000 0.465 106 L N 1.753 122.990 121.223 0.023 0.000 2.640 106 L HA 0.399 4.739 4.340 0.000 0.000 0.230 106 L C 0.179 177.049 176.870 -0.001 0.000 1.123 106 L CA 0.095 54.926 54.840 -0.015 0.000 0.900 106 L CB 0.457 42.514 42.059 -0.002 0.000 1.146 106 L HN 0.364 nan 8.230 nan 0.000 0.484 107 S N -1.117 114.594 115.700 0.018 0.000 2.627 107 S HA 0.804 5.274 4.470 0.000 0.000 0.283 107 S C 0.167 174.782 174.600 0.024 0.000 1.127 107 S CA -0.001 58.209 58.200 0.016 0.000 0.863 107 S CB 2.327 65.534 63.200 0.012 0.000 1.121 107 S HN 0.412 nan 8.310 nan 0.000 0.479 108 G N 1.823 110.634 108.800 0.019 0.000 2.553 108 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 108 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 108 G C -0.186 174.749 174.900 0.058 0.000 1.277 108 G CA 0.594 45.704 45.100 0.018 0.000 0.910 108 G HN 0.683 nan 8.290 nan 0.000 0.576 109 D N -0.538 119.898 120.400 0.060 0.000 2.234 109 D HA 0.130 4.770 4.640 0.000 0.000 0.205 109 D C 1.730 178.248 176.300 0.362 0.000 0.962 109 D CA 1.213 55.310 54.000 0.162 0.000 0.855 109 D CB -0.071 40.803 40.800 0.123 0.000 0.951 109 D HN 0.587 nan 8.370 nan 0.000 0.500 110 H N -0.782 118.360 119.070 0.121 0.000 2.519 110 H HA 0.206 4.763 4.556 0.000 0.000 0.289 110 H C 0.175 175.644 175.328 0.236 0.000 1.040 110 H CA -0.823 55.340 56.048 0.193 0.000 1.165 110 H CB 0.153 29.966 29.762 0.085 0.000 1.462 110 H HN 0.103 nan 8.280 nan 0.000 0.555 111 C N 2.671 122.120 119.300 0.248 0.000 2.592 111 C HA -0.022 4.438 4.460 0.000 0.000 0.408 111 C C 2.068 177.031 174.990 -0.044 0.000 1.436 111 C CA -0.165 58.900 59.018 0.079 0.000 1.595 111 C CB -1.473 26.285 27.740 0.029 0.000 2.487 111 C HN 0.661 nan 8.230 nan 0.000 0.610 112 I N 4.614 125.115 120.570 -0.114 0.000 3.883 112 I HA 0.322 4.492 4.170 0.000 0.000 0.326 112 I C 0.568 176.512 176.117 -0.289 0.000 1.283 112 I CA -0.108 61.035 61.300 -0.262 0.000 1.161 112 I CB -0.404 37.447 38.000 -0.249 0.000 1.012 112 I HN 0.475 nan 8.210 nan 0.000 0.421 113 I N 3.512 123.952 120.570 -0.216 0.000 2.618 113 I HA 0.161 4.331 4.170 0.000 0.000 0.284 113 I C 1.447 177.471 176.117 -0.155 0.000 1.146 113 I CA 1.263 62.457 61.300 -0.178 0.000 1.425 113 I CB 0.628 38.559 38.000 -0.115 0.000 1.383 113 I HN 0.555 nan 8.210 nan 0.000 0.562 114 G N 5.147 113.868 108.800 -0.130 0.000 2.175 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 114 G C 0.369 175.204 174.900 -0.108 0.000 0.982 114 G CA -0.308 44.735 45.100 -0.095 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.527 115 R N -0.507 119.891 120.500 -0.169 0.000 2.843 115 R HA 0.713 5.053 4.340 0.000 0.000 0.232 115 R C -0.518 175.717 176.300 -0.108 0.000 1.305 115 R CA -0.341 55.654 56.100 -0.176 0.000 1.096 115 R CB 0.628 30.719 30.300 -0.348 0.000 1.455 115 R HN 0.112 nan 8.270 nan 0.000 0.520 116 T N 1.649 116.163 114.554 -0.067 0.000 2.779 116 T HA 0.306 4.656 4.350 0.000 0.000 0.280 116 T C -0.863 173.814 174.700 -0.039 0.000 0.987 116 T CA -0.595 61.481 62.100 -0.039 0.000 0.966 116 T CB 1.092 69.950 68.868 -0.017 0.000 0.933 116 T HN 0.134 nan 8.240 nan 0.000 0.442 117 L N 5.075 126.267 121.223 -0.052 0.000 2.292 117 L HA 0.708 5.048 4.340 0.000 0.000 0.284 117 L C -0.936 175.870 176.870 -0.108 0.000 1.065 117 L CA -0.163 54.628 54.840 -0.082 0.000 0.806 117 L CB 0.917 42.963 42.059 -0.023 0.000 1.175 117 L HN 0.442 nan 8.230 nan 0.000 0.431 118 V N 5.326 125.146 119.914 -0.157 0.000 2.709 118 V HA 0.492 4.612 4.120 0.000 0.000 0.308 118 V C -0.798 175.205 176.094 -0.152 0.000 1.062 118 V CA -0.823 61.347 62.300 -0.217 0.000 0.901 118 V CB 2.077 33.621 31.823 -0.465 0.000 1.003 118 V HN 0.537 nan 8.190 nan 0.000 0.425 119 V N 4.580 124.423 119.914 -0.117 0.000 2.417 119 V HA 0.563 4.683 4.120 0.000 0.000 0.291 119 V C -0.382 175.641 176.094 -0.117 0.000 1.024 119 V CA -0.210 62.093 62.300 0.006 0.000 0.861 119 V CB 1.227 33.070 31.823 0.033 0.000 0.985 119 V HN 0.903 nan 8.190 nan 0.000 0.436 120 H N 3.887 123.011 119.070 0.090 0.000 2.496 120 H HA 0.269 4.825 4.556 0.000 0.000 0.342 120 H C 0.733 176.198 175.328 0.228 0.000 1.170 120 H CA 0.160 56.289 56.048 0.134 0.000 1.274 120 H CB 2.005 31.865 29.762 0.163 0.000 1.538 120 H HN 0.850 nan 8.280 nan 0.000 0.542 121 E N 1.738 122.136 120.200 0.331 0.000 2.077 121 E HA -0.110 4.240 4.350 0.000 0.000 0.193 121 E C -0.305 176.454 176.600 0.264 0.000 0.989 121 E CA 1.182 57.758 56.400 0.293 0.000 0.800 121 E CB 0.383 30.192 29.700 0.182 0.000 0.746 121 E HN 0.443 nan 8.360 nan 0.000 0.452 122 K N -0.561 119.944 120.400 0.175 0.000 2.313 122 K HA 0.561 4.881 4.320 0.000 0.000 0.235 122 K C -0.757 175.847 176.600 0.007 0.000 1.035 122 K CA -0.595 55.706 56.287 0.024 0.000 0.868 122 K CB 1.612 34.129 32.500 0.028 0.000 1.232 122 K HN 0.046 nan 8.250 nan 0.000 0.459 123 A N 0.935 123.723 122.820 -0.053 0.000 2.386 123 A HA 0.066 4.386 4.320 0.000 0.000 0.248 123 A C -0.523 177.087 177.584 0.043 0.000 1.082 123 A CA 0.078 52.105 52.037 -0.017 0.000 0.789 123 A CB 0.144 19.122 19.000 -0.036 0.000 1.025 123 A HN 0.668 nan 8.150 nan 0.000 0.490 124 D N 0.668 121.125 120.400 0.096 0.000 2.274 124 D HA 0.249 4.890 4.640 0.000 0.000 0.239 124 D C 0.224 176.601 176.300 0.128 0.000 1.104 124 D CA -0.407 53.686 54.000 0.154 0.000 0.840 124 D CB 1.125 42.115 40.800 0.316 0.000 1.100 124 D HN 0.495 nan 8.370 nan 0.000 0.477 125 D N 3.952 124.408 120.400 0.093 0.000 2.371 125 D HA -0.084 4.556 4.640 0.000 0.000 0.234 125 D C 1.068 177.431 176.300 0.105 0.000 1.049 125 D CA -0.021 54.024 54.000 0.074 0.000 0.907 125 D CB -0.504 40.319 40.800 0.037 0.000 0.891 125 D HN 0.553 nan 8.370 nan 0.000 0.531 126 L N -1.462 119.872 121.223 0.187 0.000 4.040 126 L HA -0.238 4.102 4.340 0.000 0.000 0.410 126 L C 1.353 178.281 176.870 0.097 0.000 1.187 126 L CA 0.172 55.090 54.840 0.130 0.000 0.956 126 L CB -2.250 39.837 42.059 0.048 0.000 2.022 126 L HN 0.450 nan 8.230 nan 0.000 0.897 127 G N 0.452 109.414 108.800 0.270 0.000 2.166 127 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 127 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 127 G C 0.752 175.686 174.900 0.057 0.000 0.986 127 G CA 0.906 46.122 45.100 0.194 0.000 0.683 127 G HN 0.766 nan 8.290 nan 0.000 0.527 128 K N -0.208 120.218 120.400 0.043 0.000 2.399 128 K HA 0.432 4.752 4.320 0.000 0.000 0.204 128 K C 1.939 178.547 176.600 0.014 0.000 1.023 128 K CA 0.543 56.840 56.287 0.017 0.000 1.127 128 K CB 0.448 32.955 32.500 0.011 0.000 0.856 128 K HN 0.343 nan 8.250 nan 0.000 0.514 129 G N 1.453 110.263 108.800 0.017 0.000 2.509 129 G HA2 -0.009 3.951 3.960 0.000 0.000 0.218 129 G HA3 -0.009 3.951 3.960 0.000 0.000 0.218 129 G C 1.085 175.985 174.900 0.000 0.000 1.124 129 G CA 0.481 45.584 45.100 0.006 0.000 0.776 129 G HN 0.572 nan 8.290 nan 0.000 0.547 130 G N -0.525 108.275 108.800 0.000 0.000 2.143 130 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 130 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 130 G C 0.047 174.943 174.900 -0.006 0.000 0.981 130 G CA 0.551 45.649 45.100 -0.003 0.000 0.665 130 G HN 1.213 nan 8.290 nan 0.000 0.528 131 N N -1.883 116.812 118.700 -0.009 0.000 2.357 131 N HA 0.588 5.329 4.740 0.000 0.000 0.284 131 N C 0.730 176.229 175.510 -0.017 0.000 1.236 131 N CA -0.112 52.931 53.050 -0.012 0.000 0.774 131 N CB 1.283 39.763 38.487 -0.013 0.000 1.534 131 N HN -0.019 nan 8.380 nan 0.000 0.478 132 E N 0.068 120.257 120.200 -0.018 0.000 2.095 132 E HA -0.368 3.982 4.350 0.000 0.000 0.212 132 E C 0.847 177.426 176.600 -0.036 0.000 1.044 132 E CA 1.904 58.291 56.400 -0.022 0.000 0.857 132 E CB -0.025 29.663 29.700 -0.020 0.000 0.764 132 E HN 0.623 nan 8.360 nan 0.000 0.462 133 E N 0.001 120.175 120.200 -0.044 0.000 2.171 133 E HA -0.177 4.173 4.350 0.000 0.000 0.197 133 E C 2.077 178.615 176.600 -0.103 0.000 0.997 133 E CA 1.104 57.461 56.400 -0.072 0.000 0.810 133 E CB -0.402 29.262 29.700 -0.060 0.000 0.738 133 E HN 0.190 nan 8.360 nan 0.000 0.467 134 S N 0.267 115.926 115.700 -0.067 0.000 2.368 134 S HA -0.118 4.352 4.470 0.000 0.000 0.224 134 S C 2.051 176.630 174.600 -0.035 0.000 1.029 134 S CA 1.968 60.133 58.200 -0.059 0.000 0.988 134 S CB -0.270 62.922 63.200 -0.013 0.000 0.838 134 S HN 0.428 nan 8.310 nan 0.000 0.462 135 T N -2.073 112.472 114.554 -0.016 0.000 3.160 135 T HA 0.242 4.592 4.350 0.000 0.000 0.257 135 T C 1.409 176.122 174.700 0.022 0.000 1.147 135 T CA 0.635 62.745 62.100 0.016 0.000 1.064 135 T CB 0.055 68.925 68.868 0.003 0.000 0.949 135 T HN 0.222 nan 8.240 nan 0.000 0.526 136 K N 1.545 121.912 120.400 -0.056 0.000 2.267 136 K HA 0.188 4.508 4.320 0.000 0.000 0.213 136 K C 2.283 178.731 176.600 -0.253 0.000 1.060 136 K CA 1.312 57.554 56.287 -0.075 0.000 0.935 136 K CB -0.017 32.419 32.500 -0.106 0.000 1.096 136 K HN 0.384 nan 8.250 nan 0.000 0.468 137 T N -3.841 110.458 114.554 -0.425 0.000 2.975 137 T HA 0.275 4.625 4.350 0.000 0.000 0.257 137 T C 1.128 175.367 174.700 -0.769 0.000 1.003 137 T CA 0.360 62.104 62.100 -0.593 0.000 0.932 137 T CB 0.775 69.441 68.868 -0.336 0.000 1.087 137 T HN 0.336 nan 8.240 nan 0.000 0.512 138 G N 2.365 110.711 108.800 -0.755 0.000 2.143 138 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 138 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 138 G C 0.319 175.126 174.900 -0.155 0.000 0.991 138 G CA 0.065 44.911 45.100 -0.422 0.000 0.689 138 G HN 0.706 nan 8.290 nan 0.000 0.522 139 N N -2.018 116.588 118.700 -0.156 0.000 2.708 139 N HA -0.224 4.516 4.740 0.000 0.000 0.249 139 N C 1.503 176.984 175.510 -0.048 0.000 1.097 139 N CA 1.494 54.497 53.050 -0.079 0.000 0.710 139 N CB -1.044 37.417 38.487 -0.044 0.000 1.032 139 N HN 1.479 nan 8.380 nan 0.000 0.551 140 A N -0.138 122.635 122.820 -0.078 0.000 2.209 140 A HA 0.442 4.762 4.320 0.000 0.000 0.212 140 A C 1.748 179.347 177.584 0.026 0.000 1.158 140 A CA 1.352 53.363 52.037 -0.043 0.000 0.742 140 A CB -0.474 18.462 19.000 -0.107 0.000 0.790 140 A HN 1.069 nan 8.150 nan 0.000 0.472 141 G N -0.725 108.092 108.800 0.029 0.000 2.562 141 G HA2 -0.191 3.770 3.960 0.000 0.000 0.250 141 G HA3 -0.191 3.770 3.960 0.000 0.000 0.250 141 G C 0.233 175.300 174.900 0.278 0.000 1.269 141 G CA -0.200 44.972 45.100 0.121 0.000 0.919 141 G HN 1.060 nan 8.290 nan 0.000 0.574 142 S N 0.274 116.108 115.700 0.222 0.000 2.560 142 S HA 0.330 4.800 4.470 0.000 0.000 0.276 142 S C 0.791 175.522 174.600 0.220 0.000 1.350 142 S CA 0.394 58.713 58.200 0.199 0.000 1.024 142 S CB 0.423 63.689 63.200 0.110 0.000 0.864 142 S HN 0.681 nan 8.310 nan 0.000 0.536 143 R N 1.533 122.057 120.500 0.040 0.000 2.215 143 R HA 0.289 4.629 4.340 0.000 0.000 0.337 143 R C 0.540 176.776 176.300 -0.106 0.000 1.010 143 R CA -0.282 55.698 56.100 -0.200 0.000 0.871 143 R CB 0.243 30.409 30.300 -0.224 0.000 1.134 143 R HN 0.571 nan 8.270 nan 0.000 0.477 144 L N 1.308 122.474 121.223 -0.095 0.000 2.095 144 L HA 0.131 4.471 4.340 0.000 0.000 0.204 144 L C 0.928 177.753 176.870 -0.074 0.000 1.080 144 L CA 0.842 55.646 54.840 -0.060 0.000 0.759 144 L CB -0.023 42.004 42.059 -0.053 0.000 0.914 144 L HN 0.586 nan 8.230 nan 0.000 0.439 145 A N -1.248 121.513 122.820 -0.098 0.000 2.587 145 A HA 0.655 4.975 4.320 0.000 0.000 0.293 145 A C -1.159 176.368 177.584 -0.095 0.000 1.087 145 A CA -0.459 51.530 52.037 -0.080 0.000 0.692 145 A CB 1.507 20.469 19.000 -0.064 0.000 1.291 145 A HN 0.293 nan 8.150 nan 0.000 0.407 146 c N -1.210 117.347 118.600 -0.072 0.000 3.312 146 c HA 1.018 5.588 4.570 0.000 0.000 0.332 146 c C -0.025 174.041 174.090 -0.040 0.000 1.340 146 c CA -0.047 56.237 56.329 -0.075 0.000 1.265 146 c CB 1.181 43.621 42.510 -0.117 0.000 1.563 146 c HN 2.406 nan 8.230 nan 0.000 0.471 147 G N 0.014 108.797 108.800 -0.028 0.000 2.698 147 G HA2 0.645 4.606 3.960 0.000 0.000 0.293 147 G HA3 0.645 4.606 3.960 0.000 0.000 0.293 147 G C -1.619 173.275 174.900 -0.011 0.000 1.437 147 G CA -0.510 44.585 45.100 -0.009 0.000 0.852 147 G HN 1.305 nan 8.290 nan 0.000 0.499 148 V N 1.273 121.182 119.914 -0.009 0.000 2.546 148 V HA 0.329 4.449 4.120 0.000 0.000 0.284 148 V C 0.467 176.549 176.094 -0.020 0.000 1.050 148 V CA -0.367 61.921 62.300 -0.021 0.000 0.981 148 V CB 1.335 33.149 31.823 -0.017 0.000 0.990 148 V HN 0.543 nan 8.190 nan 0.000 0.474 149 I N 4.128 124.662 120.570 -0.059 0.000 2.352 149 I HA 0.484 4.655 4.170 0.000 0.000 0.290 149 I C 0.919 176.994 176.117 -0.070 0.000 1.036 149 I CA 0.488 61.740 61.300 -0.080 0.000 1.336 149 I CB 0.795 38.653 38.000 -0.236 0.000 1.407 149 I HN 0.749 nan 8.210 nan 0.000 0.497 150 G N 6.249 115.036 108.800 -0.021 0.000 2.568 150 G HA2 0.700 4.660 3.960 0.000 0.000 0.313 150 G HA3 0.700 4.660 3.960 0.000 0.000 0.313 150 G C -0.538 174.362 174.900 0.001 0.000 1.227 150 G CA -0.846 44.246 45.100 -0.014 0.000 0.979 150 G HN 0.453 nan 8.290 nan 0.000 0.486 151 I N 0.944 121.514 120.570 0.000 0.000 2.588 151 I HA 0.404 4.574 4.170 0.000 0.000 0.283 151 I C 0.835 176.971 176.117 0.031 0.000 1.119 151 I CA 0.232 61.540 61.300 0.013 0.000 1.419 151 I CB 1.201 39.204 38.000 0.005 0.000 1.394 151 I HN 0.541 nan 8.210 nan 0.000 0.562 152 A N 5.895 128.742 122.820 0.046 0.000 2.485 152 A HA 0.756 5.077 4.320 0.000 0.000 0.292 152 A C -0.807 176.805 177.584 0.047 0.000 1.147 152 A CA -0.687 51.382 52.037 0.053 0.000 0.750 152 A CB 1.570 20.617 19.000 0.078 0.000 1.331 152 A HN 0.716 nan 8.150 nan 0.000 0.419 153 Q N 0.000 119.826 119.800 0.044 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481