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 2vvq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVPG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 3 G N 3.699 112.475 108.800 -0.041 0.000 2.365 3 G HA2 0.461 4.422 3.960 0.001 0.000 0.249 3 G HA3 0.461 4.422 3.960 0.001 0.000 0.249 3 G C -0.288 174.686 174.900 0.123 0.000 1.288 3 G CA 0.199 45.275 45.100 -0.040 0.000 0.887 3 G HN 0.307 nan 8.290 nan 0.000 0.524 4 M N 1.583 121.385 119.600 0.336 0.000 2.436 4 M HA 0.395 4.876 4.480 0.001 0.000 0.331 4 M C 0.223 176.558 176.300 0.059 0.000 1.135 4 M CA -1.039 54.335 55.300 0.123 0.000 0.987 4 M CB 2.090 34.690 32.600 0.001 0.000 1.687 4 M HN 0.603 nan 8.290 nan 0.000 0.445 5 R N 1.452 121.945 120.500 -0.012 0.000 2.340 5 R HA 0.603 4.944 4.340 0.001 0.000 0.300 5 R C -1.507 174.716 176.300 -0.130 0.000 1.069 5 R CA -0.206 55.835 56.100 -0.099 0.000 0.984 5 R CB 0.631 30.855 30.300 -0.128 0.000 1.003 5 R HN 0.554 nan 8.270 nan 0.000 0.459 6 V N 5.829 125.625 119.914 -0.197 0.000 2.482 6 V HA 0.250 4.371 4.120 0.001 0.000 0.295 6 V C -1.160 174.817 176.094 -0.194 0.000 1.026 6 V CA -0.874 61.368 62.300 -0.098 0.000 0.856 6 V CB 1.231 33.048 31.823 -0.011 0.000 1.001 6 V HN 0.684 nan 8.190 nan 0.000 0.424 7 Y N 5.089 125.431 120.300 0.070 0.000 2.359 7 Y HA 0.608 5.158 4.550 0.001 0.000 0.334 7 Y C 0.020 175.959 175.900 0.065 0.000 1.058 7 Y CA -0.264 57.875 58.100 0.065 0.000 1.244 7 Y CB 1.061 39.560 38.460 0.064 0.000 1.187 7 Y HN 0.472 nan 8.280 nan 0.000 0.510 8 L N 3.014 124.341 121.223 0.174 0.000 2.346 8 L HA 0.846 5.187 4.340 0.001 0.000 0.274 8 L C 0.306 177.249 176.870 0.121 0.000 1.007 8 L CA -0.366 54.543 54.840 0.115 0.000 0.818 8 L CB 2.087 44.179 42.059 0.056 0.000 1.284 8 L HN 0.752 nan 8.230 nan 0.000 0.424 9 G N 1.123 109.984 108.800 0.102 0.000 2.638 9 G HA2 0.865 4.826 3.960 0.001 0.000 0.302 9 G HA3 0.865 4.826 3.960 0.001 0.000 0.302 9 G C -1.853 173.080 174.900 0.055 0.000 1.365 9 G CA -0.356 44.813 45.100 0.115 0.000 0.987 9 G HN 0.814 nan 8.290 nan 0.000 0.495 10 A N 1.548 124.349 122.820 -0.032 0.000 2.589 10 A HA 0.732 5.052 4.320 0.001 0.000 0.296 10 A C -0.814 176.667 177.584 -0.173 0.000 1.062 10 A CA -0.614 51.393 52.037 -0.051 0.000 0.686 10 A CB 1.655 20.635 19.000 -0.035 0.000 1.282 10 A HN 0.942 nan 8.150 nan 0.000 0.404 11 D N 0.034 120.418 120.400 -0.026 0.000 2.451 11 D HA 0.161 4.802 4.640 0.001 0.000 0.259 11 D C 1.385 177.607 176.300 -0.131 0.000 1.201 11 D CA 0.254 54.220 54.000 -0.056 0.000 1.028 11 D CB -0.031 40.775 40.800 0.010 0.000 1.095 11 D HN 0.730 nan 8.370 nan 0.000 0.539 12 H N -1.205 117.854 119.070 -0.019 0.000 2.460 12 H HA -0.133 4.424 4.556 0.001 0.000 0.297 12 H C 1.419 176.868 175.328 0.200 0.000 1.103 12 H CA 1.614 57.637 56.048 -0.042 0.000 1.292 12 H CB -0.569 28.941 29.762 -0.421 0.000 1.376 12 H HN 0.450 nan 8.280 nan 0.000 0.531 13 A N 1.067 123.705 122.820 -0.303 0.000 2.016 13 A HA 0.108 4.428 4.320 0.001 0.000 0.217 13 A C 2.627 180.223 177.584 0.021 0.000 1.162 13 A CA 1.014 53.023 52.037 -0.047 0.000 0.662 13 A CB -0.608 18.296 19.000 -0.159 0.000 0.812 13 A HN 0.584 nan 8.150 nan 0.000 0.450 14 G N -2.778 106.020 108.800 -0.004 0.000 3.159 14 G HA2 0.153 4.114 3.960 0.001 0.000 0.232 14 G HA3 0.153 4.114 3.960 0.001 0.000 0.232 14 G C 1.062 175.988 174.900 0.045 0.000 1.116 14 G CA 0.564 45.672 45.100 0.014 0.000 0.767 14 G HN 0.463 nan 8.290 nan 0.000 0.547 15 Y N 1.722 122.026 120.300 0.006 0.000 2.128 15 Y HA -0.149 4.401 4.550 0.001 0.000 0.284 15 Y C 2.524 178.446 175.900 0.037 0.000 1.154 15 Y CA 2.062 60.175 58.100 0.022 0.000 1.149 15 Y CB 0.226 38.745 38.460 0.098 0.000 0.976 15 Y HN 0.174 nan 8.280 nan 0.000 0.505 16 E N 0.067 120.239 120.200 -0.047 0.000 2.072 16 E HA -0.187 4.164 4.350 0.001 0.000 0.191 16 E C 2.205 178.708 176.600 -0.161 0.000 0.985 16 E CA 1.186 57.490 56.400 -0.160 0.000 0.801 16 E CB -0.677 29.023 29.700 -0.000 0.000 0.750 16 E HN 0.487 nan 8.360 nan 0.000 0.452 17 L N 1.887 123.058 121.223 -0.085 0.000 2.046 17 L HA -0.160 4.181 4.340 0.001 0.000 0.208 17 L C 2.345 179.159 176.870 -0.094 0.000 1.077 17 L CA 1.891 56.691 54.840 -0.067 0.000 0.747 17 L CB -0.510 41.534 42.059 -0.024 0.000 0.896 17 L HN -0.028 nan 8.230 nan 0.000 0.432 18 K N -1.161 119.165 120.400 -0.123 0.000 2.044 18 K HA -0.256 4.064 4.320 0.001 0.000 0.210 18 K C 2.050 178.562 176.600 -0.146 0.000 1.049 18 K CA 1.891 58.105 56.287 -0.121 0.000 0.927 18 K CB -0.086 32.339 32.500 -0.124 0.000 0.713 18 K HN 0.379 nan 8.250 nan 0.000 0.443 19 Q N 0.460 120.105 119.800 -0.257 0.000 2.124 19 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 19 Q C 2.166 178.103 176.000 -0.106 0.000 0.977 19 Q CA 1.454 57.129 55.803 -0.212 0.000 0.850 19 Q CB -0.301 28.239 28.738 -0.329 0.000 0.901 19 Q HN 0.360 nan 8.270 nan 0.000 0.429 20 R N 0.072 120.515 120.500 -0.095 0.000 2.091 20 R HA -0.045 4.296 4.340 0.001 0.000 0.238 20 R C 2.412 178.716 176.300 0.007 0.000 1.136 20 R CA 1.158 57.234 56.100 -0.039 0.000 0.959 20 R CB -0.324 29.948 30.300 -0.046 0.000 0.856 20 R HN 0.237 nan 8.270 nan 0.000 0.437 21 I N 0.307 120.874 120.570 -0.005 0.000 2.252 21 I HA -0.273 3.898 4.170 0.001 0.000 0.245 21 I C 2.136 178.295 176.117 0.071 0.000 1.102 21 I CA 1.228 62.555 61.300 0.045 0.000 1.385 21 I CB -0.197 37.811 38.000 0.014 0.000 1.064 21 I HN 0.139 nan 8.210 nan 0.000 0.414 22 I N 0.611 121.194 120.570 0.021 0.000 2.163 22 I HA -0.323 3.848 4.170 0.001 0.000 0.243 22 I C 2.628 178.763 176.117 0.029 0.000 1.085 22 I CA 1.505 62.816 61.300 0.017 0.000 1.347 22 I CB -0.297 37.698 38.000 -0.009 0.000 1.044 22 I HN 0.231 nan 8.210 nan 0.000 0.408 23 E N 0.473 120.692 120.200 0.031 0.000 2.051 23 E HA -0.307 4.044 4.350 0.001 0.000 0.192 23 E C 2.101 178.737 176.600 0.061 0.000 0.991 23 E CA 1.764 58.185 56.400 0.035 0.000 0.799 23 E CB -0.267 29.450 29.700 0.029 0.000 0.748 23 E HN 0.534 nan 8.360 nan 0.000 0.449 24 H N -0.287 118.786 119.070 0.003 0.000 2.353 24 H HA -0.025 4.532 4.556 0.001 0.000 0.300 24 H C 1.959 177.315 175.328 0.047 0.000 1.090 24 H CA 1.991 58.049 56.048 0.018 0.000 1.327 24 H CB -0.251 29.518 29.762 0.011 0.000 1.383 24 H HN 0.193 nan 8.280 nan 0.000 0.508 25 L N 0.094 121.334 121.223 0.028 0.000 2.046 25 L HA -0.176 4.165 4.340 0.001 0.000 0.208 25 L C 2.531 179.410 176.870 0.015 0.000 1.077 25 L CA 1.603 56.465 54.840 0.036 0.000 0.747 25 L CB -0.331 41.769 42.059 0.069 0.000 0.896 25 L HN 0.286 nan 8.230 nan 0.000 0.432 26 K N -0.530 119.866 120.400 -0.007 0.000 2.063 26 K HA -0.197 4.124 4.320 0.001 0.000 0.208 26 K C 2.167 178.729 176.600 -0.064 0.000 1.048 26 K CA 1.155 57.426 56.287 -0.027 0.000 0.928 26 K CB -0.108 32.383 32.500 -0.016 0.000 0.713 26 K HN 0.277 nan 8.250 nan 0.000 0.442 27 Q N -0.150 119.600 119.800 -0.083 0.000 2.291 27 Q HA -0.074 4.266 4.340 0.001 0.000 0.205 27 Q C 1.636 177.550 176.000 -0.144 0.000 0.970 27 Q CA 1.542 57.286 55.803 -0.098 0.000 0.876 27 Q CB 0.011 28.703 28.738 -0.077 0.000 0.935 27 Q HN 0.471 nan 8.270 nan 0.000 0.455 28 T N -3.937 110.497 114.554 -0.199 0.000 3.145 28 T HA 0.424 4.775 4.350 0.001 0.000 0.255 28 T C 1.098 175.611 174.700 -0.311 0.000 1.039 28 T CA 0.399 62.377 62.100 -0.203 0.000 0.928 28 T CB 0.587 69.332 68.868 -0.206 0.000 1.029 28 T HN 0.330 nan 8.240 nan 0.000 0.554 29 G N 1.316 109.949 108.800 -0.279 0.000 2.141 29 G HA2 -0.183 3.778 3.960 0.001 0.000 0.231 29 G HA3 -0.183 3.778 3.960 0.001 0.000 0.231 29 G C -0.074 174.573 174.900 -0.421 0.000 0.984 29 G CA -0.217 44.683 45.100 -0.332 0.000 0.660 29 G HN 0.676 nan 8.290 nan 0.000 0.525 30 H N -0.092 118.934 119.070 -0.073 0.000 2.570 30 H HA 0.609 5.165 4.556 0.001 0.000 0.342 30 H C -0.169 175.121 175.328 -0.063 0.000 1.245 30 H CA -0.327 55.682 56.048 -0.064 0.000 1.318 30 H CB 1.378 31.104 29.762 -0.059 0.000 1.694 30 H HN 0.286 nan 8.280 nan 0.000 0.592 31 E N 2.467 122.710 120.200 0.071 0.000 2.489 31 E HA 0.225 4.575 4.350 0.001 0.000 0.232 31 E C -2.676 173.890 176.600 -0.056 0.000 0.990 31 E CA -2.019 54.374 56.400 -0.013 0.000 0.768 31 E CB 0.955 30.631 29.700 -0.039 0.000 1.270 31 E HN 0.299 nan 8.360 nan 0.000 0.423 32 P HA 0.214 nan 4.420 nan 0.000 0.281 32 P C -0.392 176.862 177.300 -0.077 0.000 1.252 32 P CA -0.084 62.984 63.100 -0.054 0.000 0.778 32 P CB 1.019 32.713 31.700 -0.010 0.000 0.895 33 I N 2.807 123.301 120.570 -0.127 0.000 2.362 33 I HA 0.229 4.400 4.170 0.001 0.000 0.289 33 I C 0.347 176.489 176.117 0.041 0.000 0.994 33 I CA -0.628 60.629 61.300 -0.071 0.000 1.158 33 I CB 1.568 39.453 38.000 -0.191 0.000 1.315 33 I HN 0.186 nan 8.210 nan 0.000 0.451 34 D N 5.500 125.938 120.400 0.063 0.000 2.316 34 D HA 0.173 4.814 4.640 0.001 0.000 0.245 34 D C 0.430 176.808 176.300 0.130 0.000 1.171 34 D CA -0.296 53.755 54.000 0.083 0.000 0.856 34 D CB 1.279 42.115 40.800 0.060 0.000 1.090 34 D HN 0.543 nan 8.370 nan 0.000 0.476 35 C N 3.174 122.572 119.300 0.163 0.000 2.626 35 C HA 0.553 5.013 4.460 0.001 0.000 0.266 35 C C 1.197 176.331 174.990 0.240 0.000 1.317 35 C CA 0.368 59.508 59.018 0.203 0.000 1.716 35 C CB -1.340 26.535 27.740 0.225 0.000 1.819 35 C HN 0.859 nan 8.230 nan 0.000 0.578 36 G N 0.235 109.111 108.800 0.126 0.000 2.612 36 G HA2 0.354 4.315 3.960 0.001 0.000 0.686 36 G HA3 0.354 4.315 3.960 0.001 0.000 0.686 36 G C -0.473 174.121 174.900 -0.510 0.000 1.274 36 G CA -0.510 44.569 45.100 -0.035 0.000 0.849 36 G HN 0.796 nan 8.290 nan 0.000 0.595 37 A N -0.438 121.775 122.820 -1.011 0.000 2.407 37 A HA 0.657 4.978 4.320 0.001 0.000 0.248 37 A C 1.573 179.109 177.584 -0.080 0.000 1.082 37 A CA 0.397 52.008 52.037 -0.709 0.000 0.785 37 A CB 0.356 18.946 19.000 -0.683 0.000 1.020 37 A HN 1.331 nan 8.150 nan 0.000 0.489 38 L N 0.695 121.923 121.223 0.008 0.000 2.446 38 L HA 0.133 4.474 4.340 0.001 0.000 0.219 38 L C 1.256 178.210 176.870 0.139 0.000 1.116 38 L CA 0.747 55.662 54.840 0.124 0.000 0.844 38 L CB -0.261 41.857 42.059 0.097 0.000 0.970 38 L HN 0.676 nan 8.230 nan 0.000 0.457 39 R N -1.855 118.572 120.500 -0.121 0.000 2.855 39 R HA 0.261 4.602 4.340 0.001 0.000 0.266 39 R C -1.428 174.360 176.300 -0.854 0.000 1.034 39 R CA -0.919 54.967 56.100 -0.357 0.000 0.944 39 R CB 1.683 31.907 30.300 -0.126 0.000 1.219 39 R HN -0.235 nan 8.270 nan 0.000 0.474 40 Y N 1.604 121.316 120.300 -0.980 0.000 2.496 40 Y HA 0.043 4.594 4.550 0.001 0.000 0.334 40 Y C -0.558 175.179 175.900 -0.271 0.000 1.080 40 Y CA 0.425 58.143 58.100 -0.637 0.000 1.355 40 Y CB 0.451 38.722 38.460 -0.314 0.000 1.193 40 Y HN 0.367 nan 8.280 nan 0.000 0.523 41 D N 5.238 125.260 120.400 -0.631 0.000 2.473 41 D HA 0.298 4.938 4.640 0.001 0.000 0.253 41 D C 0.431 176.296 176.300 -0.724 0.000 1.233 41 D CA -0.001 53.709 54.000 -0.483 0.000 0.908 41 D CB 1.463 42.138 40.800 -0.210 0.000 1.170 41 D HN 0.717 nan 8.370 nan 0.000 0.558 42 A N 3.522 125.814 122.820 -0.880 0.000 2.084 42 A HA -0.158 4.162 4.320 0.001 0.000 0.221 42 A C 1.262 178.280 177.584 -0.944 0.000 1.161 42 A CA 1.309 52.797 52.037 -0.914 0.000 0.653 42 A CB 0.017 18.829 19.000 -0.313 0.000 0.802 42 A HN 0.566 nan 8.150 nan 0.000 0.457 43 D N 0.015 120.108 120.400 -0.511 0.000 2.369 43 D HA 0.038 4.679 4.640 0.001 0.000 0.211 43 D C -0.154 176.077 176.300 -0.115 0.000 1.077 43 D CA 0.188 54.014 54.000 -0.291 0.000 0.842 43 D CB -0.059 40.649 40.800 -0.153 0.000 0.947 43 D HN 0.668 nan 8.370 nan 0.000 0.509 44 D N 0.547 120.934 120.400 -0.021 0.000 2.360 44 D HA 0.082 4.723 4.640 0.001 0.000 0.242 44 D C -0.158 176.308 176.300 0.276 0.000 1.184 44 D CA -0.065 54.036 54.000 0.168 0.000 0.930 44 D CB 0.929 41.871 40.800 0.237 0.000 1.161 44 D HN -0.288 nan 8.370 nan 0.000 0.447 45 D N 0.043 120.552 120.400 0.181 0.000 2.344 45 D HA 0.082 4.722 4.640 0.001 0.000 0.239 45 D C 0.599 176.928 176.300 0.047 0.000 1.064 45 D CA -0.488 53.532 54.000 0.034 0.000 0.829 45 D CB 0.846 41.574 40.800 -0.121 0.000 1.129 45 D HN 0.534 nan 8.370 nan 0.000 0.506 46 Y N 1.952 122.339 120.300 0.145 0.000 2.224 46 Y HA 0.001 4.552 4.550 0.001 0.000 0.289 46 Y C -1.098 174.873 175.900 0.118 0.000 1.146 46 Y CA 0.689 58.901 58.100 0.187 0.000 1.182 46 Y CB -2.023 36.492 38.460 0.092 0.000 0.983 46 Y HN 0.262 nan 8.280 nan 0.000 0.524 47 P HA -0.245 nan 4.420 nan 0.000 0.215 47 P C 1.827 179.080 177.300 -0.078 0.000 1.157 47 P CA 2.761 65.791 63.100 -0.116 0.000 0.874 47 P CB -0.226 31.316 31.700 -0.264 0.000 0.790 48 A N -1.361 121.320 122.820 -0.232 0.000 1.908 48 A HA -0.209 4.112 4.320 0.001 0.000 0.218 48 A C 2.044 179.494 177.584 -0.223 0.000 1.181 48 A CA 1.666 53.526 52.037 -0.296 0.000 0.627 48 A CB -1.882 16.829 19.000 -0.482 0.000 0.818 48 A HN 0.149 nan 8.150 nan 0.000 0.445 49 F N -0.566 119.405 119.950 0.035 0.000 2.186 49 F HA -0.199 4.329 4.527 0.001 0.000 0.299 49 F C 2.618 178.455 175.800 0.061 0.000 1.090 49 F CA 0.983 59.017 58.000 0.056 0.000 1.307 49 F CB -0.551 38.495 39.000 0.076 0.000 1.019 49 F HN 0.246 nan 8.300 nan 0.000 0.489 50 C N 0.113 119.557 119.300 0.240 0.000 2.486 50 C HA -0.037 4.424 4.460 0.001 0.000 0.279 50 C C 2.706 177.754 174.990 0.097 0.000 1.302 50 C CA 0.241 59.360 59.018 0.168 0.000 1.720 50 C CB -0.974 26.878 27.740 0.186 0.000 2.030 50 C HN 0.413 nan 8.230 nan 0.000 0.490 51 I N 1.724 122.330 120.570 0.061 0.000 2.286 51 I HA -0.190 3.981 4.170 0.001 0.000 0.248 51 I C 2.764 178.886 176.117 0.007 0.000 1.115 51 I CA 1.492 62.805 61.300 0.021 0.000 1.392 51 I CB -0.525 37.470 38.000 -0.009 0.000 1.065 51 I HN 0.275 nan 8.210 nan 0.000 0.418 52 A N 0.894 123.726 122.820 0.021 0.000 1.858 52 A HA -0.204 4.117 4.320 0.001 0.000 0.216 52 A C 2.570 180.154 177.584 -0.001 0.000 1.190 52 A CA 2.069 54.116 52.037 0.016 0.000 0.617 52 A CB -1.037 18.001 19.000 0.063 0.000 0.827 52 A HN 0.413 nan 8.150 nan 0.000 0.443 53 A N -0.298 122.559 122.820 0.061 0.000 1.883 53 A HA 0.122 4.443 4.320 0.001 0.000 0.217 53 A C 2.536 180.115 177.584 -0.009 0.000 1.186 53 A CA 2.428 54.504 52.037 0.065 0.000 0.624 53 A CB -1.107 17.981 19.000 0.147 0.000 0.822 53 A HN 1.114 nan 8.150 nan 0.000 0.444 54 A N -1.136 121.691 122.820 0.012 0.000 1.873 54 A HA -0.060 4.261 4.320 0.001 0.000 0.215 54 A C 2.314 179.868 177.584 -0.050 0.000 1.186 54 A CA 2.274 54.310 52.037 -0.001 0.000 0.616 54 A CB -1.353 17.659 19.000 0.020 0.000 0.823 54 A HN 0.434 nan 8.150 nan 0.000 0.442 55 T N -0.010 114.508 114.554 -0.061 0.000 2.665 55 T HA -0.190 4.161 4.350 0.001 0.000 0.268 55 T C 2.045 176.650 174.700 -0.158 0.000 1.035 55 T CA 1.801 63.851 62.100 -0.083 0.000 1.151 55 T CB -0.281 68.548 68.868 -0.065 0.000 0.862 55 T HN 0.527 nan 8.240 nan 0.000 0.438 56 R N 0.416 120.750 120.500 -0.277 0.000 2.115 56 R HA -0.030 4.311 4.340 0.001 0.000 0.230 56 R C 2.765 178.699 176.300 -0.611 0.000 1.111 56 R CA 1.464 57.247 56.100 -0.529 0.000 0.976 56 R CB -0.595 29.193 30.300 -0.852 0.000 0.870 56 R HN 0.326 nan 8.270 nan 0.000 0.445 57 T N 0.680 114.977 114.554 -0.428 0.000 2.737 57 T HA -0.090 4.261 4.350 0.001 0.000 0.265 57 T C 1.991 176.668 174.700 -0.037 0.000 1.038 57 T CA 1.287 63.326 62.100 -0.102 0.000 1.144 57 T CB -0.136 68.774 68.868 0.071 0.000 0.866 57 T HN -0.009 nan 8.240 nan 0.000 0.434 58 V N 1.640 121.521 119.914 -0.056 0.000 2.407 58 V HA -0.111 4.009 4.120 0.001 0.000 0.248 58 V C 2.739 178.815 176.094 -0.030 0.000 1.055 58 V CA 1.618 63.900 62.300 -0.031 0.000 1.049 58 V CB -0.992 30.813 31.823 -0.030 0.000 0.662 58 V HN 0.527 nan 8.190 nan 0.000 0.455 59 A N -0.914 121.871 122.820 -0.057 0.000 2.167 59 A HA -0.044 4.277 4.320 0.001 0.000 0.214 59 A C 1.193 178.771 177.584 -0.010 0.000 1.151 59 A CA 0.942 52.956 52.037 -0.039 0.000 0.735 59 A CB -0.159 18.806 19.000 -0.058 0.000 0.802 59 A HN 0.480 nan 8.150 nan 0.000 0.467 60 D N 0.088 120.493 120.400 0.009 0.000 2.456 60 D HA 0.356 4.997 4.640 0.001 0.000 0.287 60 D C -3.000 173.353 176.300 0.088 0.000 1.186 60 D CA -2.328 51.720 54.000 0.080 0.000 0.916 60 D CB 0.681 41.595 40.800 0.190 0.000 1.029 60 D HN 0.034 nan 8.370 nan 0.000 0.498 61 P HA 0.246 nan 4.420 nan 0.000 0.266 61 P C 0.969 178.300 177.300 0.052 0.000 1.195 61 P CA 0.450 63.577 63.100 0.044 0.000 0.768 61 P CB 0.976 32.694 31.700 0.030 0.000 0.838 62 G N 1.346 110.173 108.800 0.044 0.000 2.241 62 G HA2 -0.245 3.715 3.960 0.001 0.000 0.244 62 G HA3 -0.245 3.715 3.960 0.001 0.000 0.244 62 G C 0.438 175.364 174.900 0.043 0.000 0.998 62 G CA 0.301 45.425 45.100 0.039 0.000 0.621 62 G HN 0.830 nan 8.290 nan 0.000 0.519 63 S N 0.098 115.848 115.700 0.084 0.000 2.632 63 S HA 0.813 5.284 4.470 0.001 0.000 0.267 63 S C 0.213 174.880 174.600 0.113 0.000 1.276 63 S CA -0.292 57.980 58.200 0.119 0.000 0.998 63 S CB 1.857 65.227 63.200 0.284 0.000 0.953 63 S HN 0.779 nan 8.310 nan 0.000 0.547 64 L N 0.195 121.493 121.223 0.124 0.000 2.283 64 L HA 0.860 5.201 4.340 0.001 0.000 0.259 64 L C 0.406 177.446 176.870 0.284 0.000 1.027 64 L CA -0.912 54.030 54.840 0.169 0.000 0.828 64 L CB 2.322 44.389 42.059 0.015 0.000 1.380 64 L HN 0.949 nan 8.230 nan 0.000 0.425 65 G N 0.513 109.522 108.800 0.350 0.000 2.706 65 G HA2 0.762 4.723 3.960 0.001 0.000 0.297 65 G HA3 0.762 4.723 3.960 0.001 0.000 0.297 65 G C -1.620 173.378 174.900 0.163 0.000 1.403 65 G CA -0.351 44.908 45.100 0.264 0.000 0.954 65 G HN 0.370 nan 8.290 nan 0.000 0.500 66 I N 1.223 121.847 120.570 0.090 0.000 2.478 66 I HA 0.430 4.601 4.170 0.001 0.000 0.287 66 I C -0.280 175.840 176.117 0.005 0.000 1.042 66 I CA -1.221 60.062 61.300 -0.028 0.000 1.067 66 I CB 2.246 40.229 38.000 -0.028 0.000 1.233 66 I HN 0.419 nan 8.210 nan 0.000 0.431 67 V N 5.353 125.253 119.914 -0.023 0.000 2.555 67 V HA 0.669 4.790 4.120 0.001 0.000 0.302 67 V C -0.854 175.230 176.094 -0.016 0.000 1.038 67 V CA -0.583 61.724 62.300 0.010 0.000 0.887 67 V CB 2.056 33.903 31.823 0.039 0.000 0.991 67 V HN 0.451 nan 8.190 nan 0.000 0.434 68 L N 4.193 125.413 121.223 -0.006 0.000 2.381 68 L HA 1.000 5.341 4.340 0.001 0.000 0.268 68 L C 0.497 177.345 176.870 -0.038 0.000 0.997 68 L CA 0.135 54.960 54.840 -0.024 0.000 0.818 68 L CB 1.436 43.483 42.059 -0.020 0.000 1.310 68 L HN 1.050 nan 8.230 nan 0.000 0.416 69 G N 0.169 108.929 108.800 -0.068 0.000 2.976 69 G HA2 0.497 4.457 3.960 0.001 0.000 0.276 69 G HA3 0.497 4.457 3.960 0.001 0.000 0.276 69 G C 0.521 175.368 174.900 -0.088 0.000 1.207 69 G CA 0.198 45.234 45.100 -0.106 0.000 0.803 69 G HN 0.655 nan 8.290 nan 0.000 0.572 70 G N 0.153 108.891 108.800 -0.104 0.000 2.511 70 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 70 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 70 G C 2.023 176.876 174.900 -0.079 0.000 1.218 70 G CA 2.782 47.840 45.100 -0.070 0.000 0.788 70 G HN 1.432 nan 8.290 nan 0.000 0.560 71 S N -1.019 114.623 115.700 -0.096 0.000 2.503 71 S HA 0.371 4.841 4.470 0.001 0.000 0.217 71 S C 1.968 176.524 174.600 -0.074 0.000 0.999 71 S CA 0.996 59.139 58.200 -0.095 0.000 0.914 71 S CB 0.247 63.386 63.200 -0.100 0.000 0.782 71 S HN 1.728 nan 8.310 nan 0.000 0.520 72 G N 1.877 110.620 108.800 -0.095 0.000 2.205 72 G HA2 -0.315 3.646 3.960 0.001 0.000 0.261 72 G HA3 -0.315 3.646 3.960 0.001 0.000 0.261 72 G C 0.919 175.751 174.900 -0.113 0.000 0.980 72 G CA 0.421 45.469 45.100 -0.087 0.000 0.632 72 G HN 0.470 nan 8.290 nan 0.000 0.533 73 N N 0.825 119.445 118.700 -0.134 0.000 2.207 73 N HA -0.030 4.710 4.740 0.001 0.000 0.182 73 N C 2.402 177.810 175.510 -0.169 0.000 1.020 73 N CA 1.682 54.661 53.050 -0.118 0.000 0.858 73 N CB -0.699 37.731 38.487 -0.094 0.000 0.991 73 N HN 0.511 nan 8.380 nan 0.000 0.427 74 G N 0.946 109.543 108.800 -0.338 0.000 2.432 74 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 74 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 74 G C 1.468 176.136 174.900 -0.387 0.000 1.135 74 G CA 0.733 45.505 45.100 -0.546 0.000 0.767 74 G HN 0.290 nan 8.290 nan 0.000 0.550 75 E N 0.618 120.619 120.200 -0.331 0.000 2.072 75 E HA -0.072 4.278 4.350 0.001 0.000 0.190 75 E C 2.606 179.205 176.600 -0.003 0.000 0.982 75 E CA 1.464 57.819 56.400 -0.074 0.000 0.803 75 E CB -0.354 29.308 29.700 -0.063 0.000 0.755 75 E HN 0.677 nan 8.360 nan 0.000 0.453 76 Q N 0.679 120.459 119.800 -0.034 0.000 2.119 76 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 76 Q C 1.955 177.965 176.000 0.016 0.000 0.972 76 Q CA 1.408 57.206 55.803 -0.008 0.000 0.847 76 Q CB -0.620 28.107 28.738 -0.018 0.000 0.903 76 Q HN 0.303 nan 8.270 nan 0.000 0.433 77 I N 1.122 121.701 120.570 0.016 0.000 2.179 77 I HA -0.288 3.882 4.170 0.001 0.000 0.242 77 I C 2.471 178.635 176.117 0.078 0.000 1.088 77 I CA 1.193 62.521 61.300 0.046 0.000 1.357 77 I CB -0.581 37.448 38.000 0.049 0.000 1.051 77 I HN 0.424 nan 8.210 nan 0.000 0.409 78 A N 0.685 123.577 122.820 0.119 0.000 1.877 78 A HA -0.197 4.124 4.320 0.001 0.000 0.216 78 A C 2.543 180.177 177.584 0.083 0.000 1.186 78 A CA 1.976 54.093 52.037 0.133 0.000 0.620 78 A CB -0.951 18.185 19.000 0.226 0.000 0.822 78 A HN 0.440 nan 8.150 nan 0.000 0.443 79 A N 0.109 122.972 122.820 0.073 0.000 1.902 79 A HA -0.201 4.120 4.320 0.001 0.000 0.217 79 A C 1.872 179.480 177.584 0.041 0.000 1.181 79 A CA 1.708 53.776 52.037 0.052 0.000 0.623 79 A CB -0.648 18.378 19.000 0.042 0.000 0.818 79 A HN 0.552 nan 8.150 nan 0.000 0.443 80 N N -0.196 118.529 118.700 0.043 0.000 2.453 80 N HA -0.080 4.661 4.740 0.001 0.000 0.183 80 N C 1.082 176.623 175.510 0.052 0.000 1.041 80 N CA 0.724 53.800 53.050 0.043 0.000 0.900 80 N CB -0.073 38.440 38.487 0.043 0.000 0.961 80 N HN 0.321 nan 8.380 nan 0.000 0.443 81 K N 0.513 120.945 120.400 0.053 0.000 2.366 81 K HA 0.097 4.418 4.320 0.001 0.000 0.198 81 K C 0.301 176.926 176.600 0.041 0.000 1.044 81 K CA 0.007 56.326 56.287 0.053 0.000 0.973 81 K CB -0.143 32.384 32.500 0.046 0.000 0.767 81 K HN -0.022 nan 8.250 nan 0.000 0.475 82 V N 4.254 124.186 119.914 0.031 0.000 2.521 82 V HA 0.060 4.181 4.120 0.001 0.000 0.286 82 V C -2.243 173.861 176.094 0.017 0.000 1.034 82 V CA -1.600 60.710 62.300 0.017 0.000 1.045 82 V CB 0.520 32.347 31.823 0.007 0.000 0.974 82 V HN 0.023 nan 8.190 nan 0.000 0.480 83 P HA 0.179 nan 4.420 nan 0.000 0.261 83 P C 0.971 178.270 177.300 -0.003 0.000 1.183 83 P CA 1.442 64.547 63.100 0.009 0.000 0.761 83 P CB 0.459 32.163 31.700 0.006 0.000 0.785 84 G N 2.149 110.945 108.800 -0.006 0.000 2.217 84 G HA2 -0.181 3.780 3.960 0.001 0.000 0.246 84 G HA3 -0.181 3.780 3.960 0.001 0.000 0.246 84 G C 0.374 175.265 174.900 -0.015 0.000 0.990 84 G CA -0.019 45.072 45.100 -0.015 0.000 0.627 84 G HN 0.853 nan 8.290 nan 0.000 0.522 85 A N 0.276 123.094 122.820 -0.004 0.000 2.331 85 A HA 0.810 5.130 4.320 0.001 0.000 0.283 85 A C 0.481 178.067 177.584 0.003 0.000 1.142 85 A CA -0.106 51.931 52.037 0.002 0.000 0.812 85 A CB 0.456 19.462 19.000 0.011 0.000 1.074 85 A HN 0.466 nan 8.150 nan 0.000 0.497 86 R N 1.242 121.740 120.500 -0.002 0.000 2.435 86 R HA 0.430 4.771 4.340 0.001 0.000 0.308 86 R C -1.529 174.778 176.300 0.012 0.000 0.975 86 R CA -0.228 55.871 56.100 -0.002 0.000 0.867 86 R CB 1.601 31.882 30.300 -0.031 0.000 1.171 86 R HN 0.648 nan 8.270 nan 0.000 0.470 87 C N 3.537 122.845 119.300 0.012 0.000 2.316 87 C HA 0.712 5.172 4.460 0.001 0.000 0.324 87 C C 0.501 175.487 174.990 -0.006 0.000 1.226 87 C CA -0.302 58.716 59.018 0.000 0.000 1.450 87 C CB -0.051 27.689 27.740 0.000 0.000 2.123 87 C HN 0.930 nan 8.230 nan 0.000 0.454 88 A N 4.844 127.652 122.820 -0.020 0.000 2.304 88 A HA 0.655 4.976 4.320 0.001 0.000 0.271 88 A C -0.632 176.934 177.584 -0.029 0.000 1.091 88 A CA -0.469 51.560 52.037 -0.012 0.000 0.812 88 A CB 0.438 19.433 19.000 -0.008 0.000 1.056 88 A HN 1.015 nan 8.150 nan 0.000 0.489 89 L N 1.646 122.883 121.223 0.022 0.000 2.257 89 L HA 0.611 4.952 4.340 0.001 0.000 0.290 89 L C 0.318 177.247 176.870 0.097 0.000 1.044 89 L CA 0.192 55.064 54.840 0.053 0.000 0.810 89 L CB 0.902 43.017 42.059 0.092 0.000 1.193 89 L HN 0.710 nan 8.230 nan 0.000 0.425 90 A N 6.576 129.410 122.820 0.023 0.000 2.249 90 A HA 0.466 4.786 4.320 0.001 0.000 0.314 90 A C 0.025 177.654 177.584 0.076 0.000 1.290 90 A CA -0.587 51.425 52.037 -0.041 0.000 0.893 90 A CB 0.045 18.950 19.000 -0.158 0.000 1.165 90 A HN 0.956 nan 8.150 nan 0.000 0.530 91 W N 2.419 123.703 121.300 -0.026 0.000 2.702 91 W HA 0.400 5.060 4.660 0.001 0.000 0.369 91 W C -0.264 176.220 176.519 -0.058 0.000 0.987 91 W CA 0.291 57.661 57.345 0.043 0.000 1.702 91 W CB -0.994 28.544 29.460 0.130 0.000 1.138 91 W HN 0.869 nan 8.180 nan 0.000 0.552 92 S N -1.392 114.028 115.700 -0.467 0.000 2.587 92 S HA 0.335 4.806 4.470 0.001 0.000 0.269 92 S C 0.175 174.558 174.600 -0.361 0.000 1.154 92 S CA -0.421 57.494 58.200 -0.474 0.000 0.824 92 S CB 2.271 64.991 63.200 -0.801 0.000 1.118 92 S HN -0.198 nan 8.310 nan 0.000 0.462 93 V N 1.632 121.393 119.914 -0.255 0.000 2.332 93 V HA -0.216 3.905 4.120 0.001 0.000 0.248 93 V C 2.904 178.884 176.094 -0.190 0.000 1.055 93 V CA 2.536 64.730 62.300 -0.177 0.000 1.038 93 V CB -0.976 30.774 31.823 -0.122 0.000 0.651 93 V HN 0.984 nan 8.190 nan 0.000 0.450 94 Q N 0.163 119.813 119.800 -0.249 0.000 2.050 94 Q HA -0.235 4.105 4.340 0.001 0.000 0.202 94 Q C 2.356 178.197 176.000 -0.265 0.000 0.980 94 Q CA 2.560 58.221 55.803 -0.237 0.000 0.840 94 Q CB -0.201 28.386 28.738 -0.252 0.000 0.898 94 Q HN 0.836 nan 8.270 nan 0.000 0.424 95 T N -1.702 112.613 114.554 -0.398 0.000 2.821 95 T HA 0.032 4.383 4.350 0.001 0.000 0.267 95 T C 1.899 176.485 174.700 -0.191 0.000 1.046 95 T CA 0.967 62.861 62.100 -0.344 0.000 1.139 95 T CB -0.422 68.121 68.868 -0.542 0.000 0.871 95 T HN 0.347 nan 8.240 nan 0.000 0.454 96 A N 2.077 124.796 122.820 -0.168 0.000 1.877 96 A HA 0.285 4.606 4.320 0.001 0.000 0.216 96 A C 2.828 180.442 177.584 0.050 0.000 1.186 96 A CA 1.947 53.966 52.037 -0.030 0.000 0.620 96 A CB -1.437 17.554 19.000 -0.015 0.000 0.822 96 A HN 0.715 nan 8.150 nan 0.000 0.443 97 A N -0.316 122.491 122.820 -0.021 0.000 1.877 97 A HA -0.042 4.279 4.320 0.001 0.000 0.216 97 A C 2.171 179.742 177.584 -0.021 0.000 1.186 97 A CA 1.537 53.567 52.037 -0.012 0.000 0.620 97 A CB -0.665 18.308 19.000 -0.044 0.000 0.822 97 A HN 0.463 nan 8.150 nan 0.000 0.443 98 L N -0.698 120.467 121.223 -0.098 0.000 2.141 98 L HA -0.171 4.170 4.340 0.001 0.000 0.209 98 L C 3.052 179.881 176.870 -0.068 0.000 1.094 98 L CA 0.816 55.548 54.840 -0.180 0.000 0.763 98 L CB -0.506 41.365 42.059 -0.313 0.000 0.908 98 L HN 0.447 nan 8.230 nan 0.000 0.437 99 A N -0.009 122.806 122.820 -0.009 0.000 1.908 99 A HA -0.206 4.115 4.320 0.001 0.000 0.218 99 A C 2.405 180.055 177.584 0.111 0.000 1.181 99 A CA 1.495 53.566 52.037 0.056 0.000 0.627 99 A CB -0.327 18.720 19.000 0.077 0.000 0.818 99 A HN 0.268 nan 8.150 nan 0.000 0.445 100 R N -0.384 120.199 120.500 0.138 0.000 2.055 100 R HA -0.022 4.319 4.340 0.001 0.000 0.226 100 R C 2.019 178.474 176.300 0.258 0.000 1.135 100 R CA 1.444 57.633 56.100 0.147 0.000 0.959 100 R CB -0.964 29.384 30.300 0.080 0.000 0.854 100 R HN 0.738 nan 8.270 nan 0.000 0.431 101 E N -0.129 120.199 120.200 0.214 0.000 2.058 101 E HA -0.182 4.169 4.350 0.001 0.000 0.194 101 E C 2.021 178.820 176.600 0.333 0.000 0.997 101 E CA 1.333 57.895 56.400 0.271 0.000 0.801 101 E CB -0.108 29.733 29.700 0.233 0.000 0.746 101 E HN 0.579 nan 8.360 nan 0.000 0.450 102 H N -0.828 118.198 119.070 -0.073 0.000 2.388 102 H HA 0.136 4.692 4.556 0.001 0.000 0.304 102 H C 1.223 176.453 175.328 -0.164 0.000 1.049 102 H CA 0.653 56.401 56.048 -0.500 0.000 1.371 102 H CB 0.281 29.794 29.762 -0.415 0.000 1.436 102 H HN 0.091 nan 8.280 nan 0.000 0.544 103 N N 0.712 119.460 118.700 0.080 0.000 2.280 103 N HA -0.069 4.672 4.740 0.001 0.000 0.192 103 N C 0.093 175.503 175.510 -0.167 0.000 1.109 103 N CA -0.127 52.919 53.050 -0.007 0.000 0.855 103 N CB 0.371 38.866 38.487 0.014 0.000 0.974 103 N HN 0.136 nan 8.380 nan 0.000 0.482 104 N N 1.172 119.728 118.700 -0.240 0.000 2.708 104 N HA -0.228 4.512 4.740 0.001 0.000 0.251 104 N C -0.811 174.549 175.510 -0.249 0.000 1.017 104 N CA 0.507 53.247 53.050 -0.517 0.000 0.742 104 N CB -1.101 36.477 38.487 -1.515 0.000 0.943 104 N HN 0.365 nan 8.380 nan 0.000 0.539 105 A N 0.442 123.230 122.820 -0.053 0.000 2.491 105 A HA 0.170 4.490 4.320 0.001 0.000 0.261 105 A C 1.208 178.868 177.584 0.127 0.000 1.101 105 A CA 0.100 52.162 52.037 0.041 0.000 0.772 105 A CB 0.298 19.358 19.000 0.101 0.000 1.043 105 A HN 0.538 nan 8.150 nan 0.000 0.501 106 Q N 1.442 121.295 119.800 0.089 0.000 2.311 106 Q HA 0.222 4.562 4.340 0.001 0.000 0.203 106 Q C -0.466 175.732 176.000 0.331 0.000 0.954 106 Q CA 0.883 56.774 55.803 0.146 0.000 0.885 106 Q CB -0.113 28.666 28.738 0.069 0.000 0.963 106 Q HN 0.709 nan 8.270 nan 0.000 0.471 107 L N 0.222 121.582 121.223 0.228 0.000 2.354 107 L HA 0.554 4.895 4.340 0.001 0.000 0.264 107 L C -0.712 176.065 176.870 -0.155 0.000 1.008 107 L CA -1.031 53.868 54.840 0.098 0.000 0.819 107 L CB 2.003 44.091 42.059 0.047 0.000 1.339 107 L HN 0.039 nan 8.230 nan 0.000 0.420 108 I N -1.519 118.760 120.570 -0.485 0.000 2.689 108 I HA 0.924 5.095 4.170 0.001 0.000 0.299 108 I C 0.114 176.075 176.117 -0.259 0.000 1.059 108 I CA -0.727 60.299 61.300 -0.456 0.000 1.055 108 I CB 2.067 39.603 38.000 -0.773 0.000 1.243 108 I HN 0.533 nan 8.210 nan 0.000 0.425 109 G N 5.209 113.919 108.800 -0.149 0.000 2.367 109 G HA2 0.742 4.703 3.960 0.001 0.000 0.314 109 G HA3 0.742 4.703 3.960 0.001 0.000 0.314 109 G C -0.819 174.043 174.900 -0.062 0.000 1.130 109 G CA -0.679 44.369 45.100 -0.086 0.000 0.864 109 G HN 0.617 nan 8.290 nan 0.000 0.486 110 I N 0.899 121.449 120.570 -0.035 0.000 2.619 110 I HA 0.391 4.561 4.170 0.001 0.000 0.292 110 I C 0.512 176.655 176.117 0.044 0.000 1.100 110 I CA -1.024 60.295 61.300 0.031 0.000 1.043 110 I CB 2.563 40.565 38.000 0.004 0.000 1.239 110 I HN 0.585 nan 8.210 nan 0.000 0.420 111 G N 2.913 111.766 108.800 0.089 0.000 2.338 111 G HA2 0.377 4.337 3.960 0.001 0.000 0.295 111 G HA3 0.377 4.337 3.960 0.001 0.000 0.295 111 G C 0.904 175.811 174.900 0.012 0.000 1.132 111 G CA -0.260 44.839 45.100 -0.001 0.000 0.922 111 G HN 0.929 nan 8.290 nan 0.000 0.427 112 G N 1.829 110.628 108.800 -0.003 0.000 2.509 112 G HA2 -0.134 3.826 3.960 0.001 0.000 0.218 112 G HA3 -0.134 3.826 3.960 0.001 0.000 0.218 112 G C 1.462 176.352 174.900 -0.017 0.000 1.124 112 G CA 0.095 45.199 45.100 0.007 0.000 0.776 112 G HN 0.608 nan 8.290 nan 0.000 0.547 113 R N -0.635 119.833 120.500 -0.054 0.000 2.393 113 R HA 0.321 4.662 4.340 0.001 0.000 0.244 113 R C 1.420 177.643 176.300 -0.128 0.000 0.920 113 R CA -0.143 55.920 56.100 -0.062 0.000 1.076 113 R CB 0.230 30.505 30.300 -0.043 0.000 1.119 113 R HN 0.257 nan 8.270 nan 0.000 0.524 114 M N -0.587 118.866 119.600 -0.246 0.000 2.491 114 M HA 0.189 4.670 4.480 0.001 0.000 0.259 114 M C 0.076 176.045 176.300 -0.551 0.000 1.163 114 M CA 0.827 55.847 55.300 -0.468 0.000 1.109 114 M CB 0.328 32.506 32.600 -0.703 0.000 1.353 114 M HN 0.025 nan 8.290 nan 0.000 0.500 115 H N -0.242 118.834 119.070 0.010 0.000 2.894 115 H HA 0.381 4.938 4.556 0.001 0.000 0.368 115 H C -0.080 175.247 175.328 -0.003 0.000 1.181 115 H CA -0.641 55.414 56.048 0.011 0.000 1.146 115 H CB 0.992 30.761 29.762 0.012 0.000 1.839 115 H HN 0.020 nan 8.280 nan 0.000 0.557 116 T N -1.732 112.901 114.554 0.132 0.000 2.860 116 T HA 0.120 4.471 4.350 0.001 0.000 0.299 116 T C 1.583 176.310 174.700 0.044 0.000 1.045 116 T CA -0.561 61.575 62.100 0.060 0.000 1.071 116 T CB 0.534 69.424 68.868 0.037 0.000 0.985 116 T HN 0.265 nan 8.240 nan 0.000 0.537 117 V N 2.270 122.189 119.914 0.008 0.000 2.343 117 V HA -0.149 3.972 4.120 0.001 0.000 0.247 117 V C 3.117 179.176 176.094 -0.057 0.000 1.051 117 V CA 2.277 64.563 62.300 -0.024 0.000 1.036 117 V CB -1.750 30.053 31.823 -0.032 0.000 0.654 117 V HN 1.100 nan 8.190 nan 0.000 0.451 118 A N -0.150 122.642 122.820 -0.046 0.000 1.892 118 A HA -0.310 4.011 4.320 0.001 0.000 0.218 118 A C 2.167 179.708 177.584 -0.072 0.000 1.188 118 A CA 2.266 54.266 52.037 -0.062 0.000 0.631 118 A CB -0.586 18.394 19.000 -0.034 0.000 0.822 118 A HN 0.637 nan 8.150 nan 0.000 0.447 119 E N -0.411 119.763 120.200 -0.044 0.000 2.058 119 E HA -0.132 4.219 4.350 0.001 0.000 0.194 119 E C 2.359 178.868 176.600 -0.152 0.000 0.997 119 E CA 1.121 57.478 56.400 -0.072 0.000 0.801 119 E CB -0.341 29.357 29.700 -0.005 0.000 0.746 119 E HN 0.628 nan 8.360 nan 0.000 0.450 120 A N 1.138 123.887 122.820 -0.118 0.000 1.883 120 A HA -0.182 4.139 4.320 0.001 0.000 0.217 120 A C 2.210 179.703 177.584 -0.150 0.000 1.186 120 A CA 1.225 53.178 52.037 -0.140 0.000 0.624 120 A CB -0.711 18.267 19.000 -0.037 0.000 0.822 120 A HN 0.149 nan 8.150 nan 0.000 0.444 121 L N -0.942 120.171 121.223 -0.183 0.000 2.141 121 L HA -0.169 4.171 4.340 0.001 0.000 0.209 121 L C 3.055 179.810 176.870 -0.192 0.000 1.094 121 L CA 0.902 55.565 54.840 -0.296 0.000 0.763 121 L CB -0.600 41.133 42.059 -0.544 0.000 0.908 121 L HN 0.456 nan 8.230 nan 0.000 0.437 122 A N 0.496 123.232 122.820 -0.139 0.000 1.902 122 A HA -0.162 4.159 4.320 0.001 0.000 0.217 122 A C 2.220 179.757 177.584 -0.078 0.000 1.181 122 A CA 1.338 53.324 52.037 -0.085 0.000 0.623 122 A CB -0.551 18.400 19.000 -0.082 0.000 0.818 122 A HN 0.325 nan 8.150 nan 0.000 0.443 123 I N -0.436 120.061 120.570 -0.121 0.000 2.163 123 I HA -0.239 3.932 4.170 0.001 0.000 0.243 123 I C 2.377 178.475 176.117 -0.031 0.000 1.085 123 I CA 1.289 62.518 61.300 -0.119 0.000 1.347 123 I CB -0.421 37.455 38.000 -0.206 0.000 1.044 123 I HN 0.158 nan 8.210 nan 0.000 0.408 124 V N 0.890 120.791 119.914 -0.022 0.000 2.287 124 V HA -0.326 3.794 4.120 0.001 0.000 0.248 124 V C 2.127 178.285 176.094 0.107 0.000 1.053 124 V CA 2.130 64.469 62.300 0.066 0.000 1.027 124 V CB -0.707 31.149 31.823 0.055 0.000 0.646 124 V HN 0.413 nan 8.190 nan 0.000 0.447 125 D N 0.387 120.836 120.400 0.082 0.000 2.104 125 D HA -0.150 4.491 4.640 0.001 0.000 0.194 125 D C 2.244 178.573 176.300 0.049 0.000 0.994 125 D CA 1.767 55.821 54.000 0.090 0.000 0.830 125 D CB -0.469 40.396 40.800 0.108 0.000 0.959 125 D HN 0.442 nan 8.370 nan 0.000 0.452 126 A N 0.375 123.218 122.820 0.038 0.000 1.940 126 A HA -0.196 4.125 4.320 0.001 0.000 0.219 126 A C 2.110 179.731 177.584 0.061 0.000 1.176 126 A CA 1.172 53.226 52.037 0.027 0.000 0.631 126 A CB -0.945 18.052 19.000 -0.004 0.000 0.814 126 A HN 0.263 nan 8.150 nan 0.000 0.446 127 F N 1.126 121.041 119.950 -0.059 0.000 2.113 127 F HA -0.133 4.394 4.527 0.001 0.000 0.297 127 F C 2.184 177.952 175.800 -0.054 0.000 1.103 127 F CA 2.032 59.999 58.000 -0.055 0.000 1.248 127 F CB -0.327 38.637 39.000 -0.060 0.000 0.999 127 F HN 0.122 nan 8.300 nan 0.000 0.475 128 V N -1.761 118.019 119.914 -0.224 0.000 3.461 128 V HA 0.011 4.131 4.120 0.001 0.000 0.267 128 V C 1.652 177.620 176.094 -0.211 0.000 1.186 128 V CA 1.712 63.790 62.300 -0.369 0.000 1.154 128 V CB -1.444 30.104 31.823 -0.457 0.000 0.802 128 V HN 0.547 nan 8.190 nan 0.000 0.474 129 T N -3.711 110.778 114.554 -0.109 0.000 2.971 129 T HA 0.151 4.502 4.350 0.001 0.000 0.252 129 T C 0.843 175.521 174.700 -0.035 0.000 1.022 129 T CA 0.522 62.601 62.100 -0.035 0.000 0.980 129 T CB -0.272 68.603 68.868 0.011 0.000 1.044 129 T HN 0.424 nan 8.240 nan 0.000 0.501 130 T N 5.268 119.791 114.554 -0.052 0.000 2.761 130 T HA 0.442 4.792 4.350 0.001 0.000 0.296 130 T C -2.636 172.060 174.700 -0.006 0.000 0.934 130 T CA -0.948 61.141 62.100 -0.018 0.000 1.091 130 T CB 1.029 69.897 68.868 -0.000 0.000 0.896 130 T HN 0.237 nan 8.240 nan 0.000 0.515 131 P HA 0.064 nan 4.420 nan 0.000 0.275 131 P C -0.098 177.288 177.300 0.144 0.000 1.228 131 P CA -0.861 62.275 63.100 0.060 0.000 0.786 131 P CB 0.562 32.277 31.700 0.026 0.000 0.927 132 W N 3.617 124.905 121.300 -0.019 0.000 2.322 132 W HA -0.023 4.637 4.660 0.001 0.000 0.328 132 W C 0.846 177.380 176.519 0.025 0.000 1.395 132 W CA 0.114 57.462 57.345 0.005 0.000 1.267 132 W CB 0.534 29.996 29.460 0.003 0.000 1.259 132 W HN 0.533 nan 8.180 nan 0.000 0.560 133 S N 4.284 119.773 115.700 -0.351 0.000 2.402 133 S HA -0.195 4.275 4.470 0.001 0.000 0.229 133 S C 1.026 175.130 174.600 -0.826 0.000 1.021 133 S CA 1.435 59.355 58.200 -0.466 0.000 0.974 133 S CB -0.233 62.850 63.200 -0.195 0.000 0.800 133 S HN 0.732 nan 8.310 nan 0.000 0.484 134 K N 0.204 119.520 120.400 -1.806 0.000 3.341 134 K HA -0.157 4.164 4.320 0.001 0.000 0.305 134 K C 0.261 176.529 176.600 -0.553 0.000 1.270 134 K CA 0.338 55.880 56.287 -1.242 0.000 0.897 134 K CB -2.712 29.402 32.500 -0.643 0.000 1.264 134 K HN 0.666 nan 8.250 nan 0.000 0.468 135 A N 1.498 124.047 122.820 -0.452 0.000 2.498 135 A HA -0.002 4.319 4.320 0.001 0.000 0.239 135 A C 1.521 179.000 177.584 -0.175 0.000 1.068 135 A CA 0.589 52.473 52.037 -0.255 0.000 0.766 135 A CB 0.543 19.375 19.000 -0.280 0.000 1.003 135 A HN 0.415 nan 8.150 nan 0.000 0.497 136 Q N 1.499 121.213 119.800 -0.142 0.000 2.096 136 Q HA -0.288 4.053 4.340 0.001 0.000 0.208 136 Q C 2.140 178.099 176.000 -0.070 0.000 0.993 136 Q CA 2.571 58.328 55.803 -0.077 0.000 0.862 136 Q CB -0.167 28.526 28.738 -0.075 0.000 0.915 136 Q HN 0.893 nan 8.270 nan 0.000 0.416 137 R N -1.279 119.112 120.500 -0.182 0.000 2.115 137 R HA -0.151 4.189 4.340 0.001 0.000 0.230 137 R C 1.770 178.043 176.300 -0.045 0.000 1.111 137 R CA 1.542 57.548 56.100 -0.157 0.000 0.976 137 R CB -0.600 29.556 30.300 -0.239 0.000 0.870 137 R HN 0.417 nan 8.270 nan 0.000 0.445 138 H N 0.562 119.672 119.070 0.066 0.000 2.363 138 H HA -0.044 4.513 4.556 0.001 0.000 0.301 138 H C 1.985 177.479 175.328 0.277 0.000 1.074 138 H CA 1.600 57.760 56.048 0.186 0.000 1.354 138 H CB -0.223 29.723 29.762 0.306 0.000 1.397 138 H HN 0.245 nan 8.280 nan 0.000 0.516 139 Q N 1.395 121.450 119.800 0.425 0.000 2.124 139 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 139 Q C 2.490 178.591 176.000 0.170 0.000 0.977 139 Q CA 1.395 57.397 55.803 0.331 0.000 0.850 139 Q CB -0.059 28.859 28.738 0.300 0.000 0.901 139 Q HN 0.336 nan 8.270 nan 0.000 0.429 140 R N -0.460 120.111 120.500 0.117 0.000 2.073 140 R HA -0.123 4.218 4.340 0.001 0.000 0.234 140 R C 2.168 178.512 176.300 0.074 0.000 1.134 140 R CA 1.681 57.824 56.100 0.073 0.000 0.952 140 R CB -0.057 30.267 30.300 0.040 0.000 0.850 140 R HN 0.185 nan 8.270 nan 0.000 0.433 141 R N 0.018 120.574 120.500 0.094 0.000 2.075 141 R HA -0.063 4.278 4.340 0.001 0.000 0.232 141 R C 2.367 178.712 176.300 0.075 0.000 1.126 141 R CA 1.700 57.851 56.100 0.086 0.000 0.963 141 R CB -0.383 29.985 30.300 0.113 0.000 0.858 141 R HN 0.274 nan 8.270 nan 0.000 0.435 142 I N 1.107 121.729 120.570 0.087 0.000 2.208 142 I HA -0.281 3.890 4.170 0.001 0.000 0.245 142 I C 1.465 177.602 176.117 0.033 0.000 1.097 142 I CA 1.309 62.631 61.300 0.038 0.000 1.363 142 I CB -0.275 37.720 38.000 -0.009 0.000 1.051 142 I HN 0.104 nan 8.210 nan 0.000 0.413 143 D N 0.840 121.270 120.400 0.050 0.000 2.144 143 D HA -0.140 4.501 4.640 0.001 0.000 0.199 143 D C 2.240 178.563 176.300 0.038 0.000 0.984 143 D CA 1.331 55.356 54.000 0.041 0.000 0.834 143 D CB -0.214 40.615 40.800 0.047 0.000 0.955 143 D HN 0.338 nan 8.370 nan 0.000 0.465 144 I N 0.164 120.760 120.570 0.044 0.000 2.179 144 I HA -0.231 3.940 4.170 0.001 0.000 0.242 144 I C 2.275 178.428 176.117 0.061 0.000 1.088 144 I CA 0.525 61.852 61.300 0.045 0.000 1.357 144 I CB -0.111 37.911 38.000 0.037 0.000 1.051 144 I HN 0.016 nan 8.210 nan 0.000 0.409 145 L N 1.144 122.400 121.223 0.055 0.000 2.056 145 L HA -0.107 4.234 4.340 0.001 0.000 0.207 145 L C 2.560 179.476 176.870 0.078 0.000 1.078 145 L CA 2.047 56.934 54.840 0.078 0.000 0.749 145 L CB -0.820 41.270 42.059 0.051 0.000 0.901 145 L HN 0.184 nan 8.230 nan 0.000 0.433 146 A N -0.777 122.063 122.820 0.033 0.000 1.940 146 A HA -0.260 4.061 4.320 0.001 0.000 0.219 146 A C 2.248 179.821 177.584 -0.018 0.000 1.176 146 A CA 1.791 53.828 52.037 0.000 0.000 0.631 146 A CB -0.669 18.328 19.000 -0.004 0.000 0.814 146 A HN 0.548 nan 8.150 nan 0.000 0.446 147 E N -1.082 119.123 120.200 0.008 0.000 2.072 147 E HA -0.203 4.148 4.350 0.001 0.000 0.191 147 E C 1.750 178.332 176.600 -0.029 0.000 0.985 147 E CA 1.608 58.005 56.400 -0.005 0.000 0.801 147 E CB -0.582 29.131 29.700 0.020 0.000 0.750 147 E HN 0.694 nan 8.360 nan 0.000 0.452 148 Y N 0.984 121.228 120.300 -0.093 0.000 2.128 148 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 148 Y C 2.243 177.950 175.900 -0.322 0.000 1.154 148 Y CA 2.283 60.299 58.100 -0.140 0.000 1.149 148 Y CB -0.113 38.293 38.460 -0.089 0.000 0.976 148 Y HN 0.148 nan 8.280 nan 0.000 0.505 149 E N 0.052 120.016 120.200 -0.393 0.000 2.153 149 E HA -0.272 4.079 4.350 0.001 0.000 0.194 149 E C 2.416 178.681 176.600 -0.558 0.000 0.988 149 E CA 1.023 57.085 56.400 -0.563 0.000 0.811 149 E CB -0.158 29.437 29.700 -0.175 0.000 0.746 149 E HN 0.441 nan 8.360 nan 0.000 0.466 150 R N -0.441 119.868 120.500 -0.317 0.000 2.075 150 R HA -0.105 4.236 4.340 0.001 0.000 0.232 150 R C 2.149 178.336 176.300 -0.188 0.000 1.126 150 R CA 1.987 57.973 56.100 -0.190 0.000 0.963 150 R CB -0.064 30.175 30.300 -0.102 0.000 0.858 150 R HN 0.263 nan 8.270 nan 0.000 0.435 151 T N -4.856 109.545 114.554 -0.254 0.000 2.971 151 T HA 0.094 4.445 4.350 0.001 0.000 0.252 151 T C 0.057 174.685 174.700 -0.119 0.000 1.022 151 T CA 0.233 62.257 62.100 -0.127 0.000 0.980 151 T CB 0.067 68.894 68.868 -0.067 0.000 1.044 151 T HN 0.510 nan 8.240 nan 0.000 0.501 152 H N 1.682 120.501 119.070 -0.419 0.000 2.822 152 H HA -0.114 4.442 4.556 0.001 0.000 0.295 152 H C -0.613 174.635 175.328 -0.134 0.000 1.151 152 H CA 1.020 56.701 56.048 -0.613 0.000 1.151 152 H CB -2.021 27.511 29.762 -0.384 0.000 1.343 152 H HN 0.638 nan 8.280 nan 0.000 0.382 153 E N 0.563 120.795 120.200 0.053 0.000 2.081 153 E HA 0.536 4.887 4.350 0.001 0.000 0.281 153 E C 0.282 177.074 176.600 0.320 0.000 0.986 153 E CA -0.071 56.433 56.400 0.173 0.000 0.796 153 E CB 1.237 30.990 29.700 0.089 0.000 1.085 153 E HN 0.469 nan 8.360 nan 0.000 0.398 154 A N 5.770 128.779 122.820 0.316 0.000 2.566 154 A HA 0.113 4.434 4.320 0.001 0.000 0.245 154 A C -1.737 175.903 177.584 0.094 0.000 1.056 154 A CA -0.897 51.234 52.037 0.157 0.000 0.757 154 A CB -0.447 18.582 19.000 0.048 0.000 0.979 154 A HN 0.403 nan 8.150 nan 0.000 0.508 155 P HA 0.329 nan 4.420 nan 0.000 0.274 155 P C -2.542 174.765 177.300 0.012 0.000 1.231 155 P CA -1.117 62.005 63.100 0.037 0.000 0.790 155 P CB -0.194 31.523 31.700 0.028 0.000 0.951 156 P HA 0.072 nan 4.420 nan 0.000 0.271 156 P C -0.204 177.097 177.300 0.002 0.000 1.216 156 P CA -0.171 62.934 63.100 0.009 0.000 0.776 156 P CB 0.427 32.135 31.700 0.013 0.000 0.881 157 V N 0.845 120.758 119.914 -0.002 0.000 2.732 157 V HA 0.355 4.476 4.120 0.001 0.000 0.297 157 V C -2.015 174.080 176.094 0.002 0.000 1.060 157 V CA -1.858 60.441 62.300 -0.003 0.000 1.038 157 V CB -0.921 30.899 31.823 -0.005 0.000 1.003 157 V HN 0.423 nan 8.190 nan 0.000 0.481 158 P HA 0.467 nan 4.420 nan 0.000 0.261 158 P C 0.253 177.555 177.300 0.004 0.000 1.165 158 P CA 1.082 64.184 63.100 0.004 0.000 0.759 158 P CB 0.096 31.798 31.700 0.004 0.000 0.772 159 G N 0.000 108.803 108.800 0.004 0.000 5.446 159 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925