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 2ivq_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.689 125.263 120.570 0.007 0.000 2.683 2 I HA 0.144 4.315 4.170 0.002 0.000 0.286 2 I C -0.579 175.542 176.117 0.007 0.000 1.175 2 I CA 0.646 61.951 61.300 0.009 0.000 1.429 2 I CB 0.214 38.219 38.000 0.009 0.000 1.371 2 I HN 0.522 nan 8.210 nan 0.000 0.569 3 Q N 6.476 126.281 119.800 0.008 0.000 2.333 3 Q HA 0.439 4.780 4.340 0.002 0.000 0.267 3 Q C -0.769 175.235 176.000 0.006 0.000 1.012 3 Q CA -0.613 55.194 55.803 0.006 0.000 0.824 3 Q CB 2.007 30.749 28.738 0.006 0.000 1.290 3 Q HN 0.734 nan 8.270 nan 0.000 0.449 4 S N 1.581 117.283 115.700 0.003 0.000 2.600 4 S HA 0.623 5.095 4.470 0.002 0.000 0.300 4 S C -0.258 174.342 174.600 -0.001 0.000 1.087 4 S CA -0.848 57.353 58.200 0.001 0.000 0.965 4 S CB 2.252 65.453 63.200 0.001 0.000 1.089 4 S HN 0.344 nan 8.310 nan 0.000 0.496 5 Q N 0.704 120.502 119.800 -0.003 0.000 2.205 5 Q HA 0.499 4.840 4.340 0.002 0.000 0.249 5 Q C 0.592 176.588 176.000 -0.006 0.000 0.948 5 Q CA -0.436 55.364 55.803 -0.005 0.000 0.895 5 Q CB 1.594 30.327 28.738 -0.007 0.000 1.249 5 Q HN 0.929 nan 8.270 nan 0.000 0.458 6 I N -2.473 118.093 120.570 -0.006 0.000 4.442 6 I HA 0.368 4.539 4.170 0.002 0.000 0.331 6 I C -0.062 176.050 176.117 -0.008 0.000 1.364 6 I CA -0.278 61.018 61.300 -0.007 0.000 1.207 6 I CB 0.771 38.767 38.000 -0.006 0.000 1.298 6 I HN 0.229 nan 8.210 nan 0.000 0.463 7 N N 2.226 120.921 118.700 -0.008 0.000 2.448 7 N HA 0.299 5.041 4.740 0.002 0.000 0.279 7 N C 0.877 176.381 175.510 -0.009 0.000 1.025 7 N CA -0.782 52.263 53.050 -0.008 0.000 0.898 7 N CB 1.537 40.020 38.487 -0.006 0.000 1.303 7 N HN 0.304 nan 8.380 nan 0.000 0.495 8 R N 2.718 123.211 120.500 -0.011 0.000 2.193 8 R HA -0.001 4.340 4.340 0.002 0.000 0.229 8 R C 0.344 176.637 176.300 -0.011 0.000 1.110 8 R CA 0.913 57.005 56.100 -0.013 0.000 0.988 8 R CB -0.275 30.015 30.300 -0.016 0.000 0.871 8 R HN 0.370 nan 8.270 nan 0.000 0.458 9 N N 1.207 119.901 118.700 -0.009 0.000 2.309 9 N HA -0.078 4.663 4.740 0.002 0.000 0.182 9 N C 1.650 177.157 175.510 -0.005 0.000 1.018 9 N CA 0.970 54.016 53.050 -0.007 0.000 0.876 9 N CB -0.062 38.422 38.487 -0.005 0.000 0.972 9 N HN 0.246 nan 8.380 nan 0.000 0.434 10 I N 1.221 121.788 120.570 -0.006 0.000 2.142 10 I HA -0.183 3.988 4.170 0.002 0.000 0.240 10 I C 2.147 178.261 176.117 -0.005 0.000 1.078 10 I CA 1.152 62.450 61.300 -0.004 0.000 1.343 10 I CB -0.737 37.260 38.000 -0.004 0.000 1.046 10 I HN 0.095 nan 8.210 nan 0.000 0.405 11 R N 0.549 121.045 120.500 -0.008 0.000 2.115 11 R HA 0.033 4.374 4.340 0.002 0.000 0.226 11 R C 2.283 178.578 176.300 -0.008 0.000 1.100 11 R CA 0.689 56.783 56.100 -0.009 0.000 0.980 11 R CB -0.512 29.779 30.300 -0.016 0.000 0.875 11 R HN 0.407 nan 8.270 nan 0.000 0.445 12 L N 0.606 121.824 121.223 -0.008 0.000 2.156 12 L HA -0.143 4.198 4.340 0.002 0.000 0.208 12 L C 1.706 178.576 176.870 0.001 0.000 1.095 12 L CA 1.036 55.873 54.840 -0.005 0.000 0.770 12 L CB -0.451 41.603 42.059 -0.007 0.000 0.914 12 L HN 0.032 nan 8.230 nan 0.000 0.439 13 D N 0.305 120.705 120.400 0.000 0.000 2.117 13 D HA -0.179 4.462 4.640 0.002 0.000 0.197 13 D C 2.091 178.394 176.300 0.005 0.000 0.987 13 D CA 1.045 55.046 54.000 0.003 0.000 0.829 13 D CB -0.108 40.693 40.800 0.001 0.000 0.961 13 D HN 0.122 nan 8.370 nan 0.000 0.460 14 L N 1.245 122.470 121.223 0.004 0.000 2.012 14 L HA -0.112 4.230 4.340 0.002 0.000 0.210 14 L C 2.186 179.063 176.870 0.012 0.000 1.073 14 L CA 1.892 56.736 54.840 0.006 0.000 0.748 14 L CB -1.055 41.006 42.059 0.004 0.000 0.891 14 L HN -0.015 nan 8.230 nan 0.000 0.431 15 A N -0.483 122.344 122.820 0.012 0.000 1.903 15 A HA -0.304 4.018 4.320 0.002 0.000 0.219 15 A C 2.018 179.621 177.584 0.031 0.000 1.191 15 A CA 2.266 54.318 52.037 0.024 0.000 0.638 15 A CB -1.076 17.934 19.000 0.017 0.000 0.823 15 A HN 0.605 nan 8.150 nan 0.000 0.451 16 D N -0.103 120.311 120.400 0.022 0.000 2.117 16 D HA -0.066 4.575 4.640 0.002 0.000 0.197 16 D C 2.268 178.578 176.300 0.017 0.000 0.987 16 D CA 1.520 55.533 54.000 0.021 0.000 0.829 16 D CB -0.570 40.239 40.800 0.015 0.000 0.961 16 D HN 0.468 nan 8.370 nan 0.000 0.460 17 A N 1.150 123.978 122.820 0.012 0.000 1.865 17 A HA -0.177 4.144 4.320 0.002 0.000 0.217 17 A C 2.422 180.010 177.584 0.007 0.000 1.191 17 A CA 1.097 53.138 52.037 0.007 0.000 0.623 17 A CB -0.912 18.091 19.000 0.006 0.000 0.826 17 A HN 0.171 nan 8.150 nan 0.000 0.444 18 I N -0.162 120.416 120.570 0.013 0.000 2.145 18 I HA -0.333 3.838 4.170 0.002 0.000 0.244 18 I C 2.391 178.511 176.117 0.005 0.000 1.075 18 I CA 1.587 62.895 61.300 0.014 0.000 1.332 18 I CB -0.365 37.656 38.000 0.034 0.000 1.033 18 I HN 0.326 nan 8.210 nan 0.000 0.410 19 L N -0.472 120.765 121.223 0.024 0.000 2.131 19 L HA -0.226 4.115 4.340 0.002 0.000 0.210 19 L C 2.489 179.353 176.870 -0.011 0.000 1.092 19 L CA 0.868 55.717 54.840 0.015 0.000 0.759 19 L CB -0.537 41.554 42.059 0.052 0.000 0.903 19 L HN 0.311 nan 8.230 nan 0.000 0.435 20 L N -0.961 120.259 121.223 -0.005 0.000 2.072 20 L HA -0.137 4.204 4.340 0.002 0.000 0.205 20 L C 2.736 179.593 176.870 -0.021 0.000 1.079 20 L CA 1.722 56.556 54.840 -0.010 0.000 0.752 20 L CB -0.470 41.587 42.059 -0.004 0.000 0.906 20 L HN 0.154 nan 8.230 nan 0.000 0.436 21 S N -0.334 115.353 115.700 -0.021 0.000 2.359 21 S HA -0.338 4.133 4.470 0.002 0.000 0.222 21 S C 2.233 176.806 174.600 -0.045 0.000 1.038 21 S CA 2.054 60.239 58.200 -0.027 0.000 1.051 21 S CB -0.459 62.728 63.200 -0.020 0.000 0.944 21 S HN 0.522 nan 8.310 nan 0.000 0.433 22 K N 0.522 120.882 120.400 -0.067 0.000 2.059 22 K HA -0.183 4.138 4.320 0.002 0.000 0.212 22 K C 2.106 178.643 176.600 -0.104 0.000 1.050 22 K CA 1.620 57.837 56.287 -0.116 0.000 0.927 22 K CB -0.608 31.775 32.500 -0.195 0.000 0.714 22 K HN 0.435 nan 8.250 nan 0.000 0.447 23 A N 0.995 123.769 122.820 -0.078 0.000 1.897 23 A HA -0.135 4.187 4.320 0.002 0.000 0.215 23 A C 1.910 179.468 177.584 -0.042 0.000 1.181 23 A CA 1.596 53.598 52.037 -0.058 0.000 0.620 23 A CB -0.342 18.635 19.000 -0.037 0.000 0.821 23 A HN 0.336 nan 8.150 nan 0.000 0.443 24 K N -0.062 120.318 120.400 -0.035 0.000 2.063 24 K HA -0.160 4.161 4.320 0.002 0.000 0.208 24 K C 1.740 178.322 176.600 -0.030 0.000 1.048 24 K CA 1.880 58.151 56.287 -0.027 0.000 0.928 24 K CB -0.165 32.322 32.500 -0.022 0.000 0.713 24 K HN 0.406 nan 8.250 nan 0.000 0.442 25 K N 0.379 120.756 120.400 -0.038 0.000 2.459 25 K HA -0.055 4.266 4.320 0.002 0.000 0.193 25 K C -0.085 176.487 176.600 -0.046 0.000 1.030 25 K CA 0.456 56.720 56.287 -0.038 0.000 1.026 25 K CB 0.210 32.686 32.500 -0.040 0.000 0.809 25 K HN 0.073 nan 8.250 nan 0.000 0.504 26 D N 0.843 121.211 120.400 -0.055 0.000 2.746 26 D HA -0.158 4.483 4.640 0.002 0.000 0.236 26 D C -1.082 175.177 176.300 -0.068 0.000 1.129 26 D CA 0.490 54.457 54.000 -0.055 0.000 0.691 26 D CB -1.205 39.574 40.800 -0.035 0.000 1.077 26 D HN 0.127 nan 8.370 nan 0.000 0.432 27 L N 0.073 121.237 121.223 -0.098 0.000 2.375 27 L HA 0.478 4.819 4.340 0.002 0.000 0.271 27 L C 1.277 178.037 176.870 -0.183 0.000 1.107 27 L CA -0.550 54.218 54.840 -0.119 0.000 0.806 27 L CB 1.461 43.446 42.059 -0.122 0.000 1.146 27 L HN 0.194 nan 8.230 nan 0.000 0.447 28 S N 0.280 115.895 115.700 -0.141 0.000 2.646 28 S HA 0.390 4.862 4.470 0.002 0.000 0.276 28 S C 0.762 175.256 174.600 -0.177 0.000 1.222 28 S CA -0.614 57.497 58.200 -0.147 0.000 1.014 28 S CB 0.755 63.943 63.200 -0.022 0.000 0.991 28 S HN 0.451 nan 8.310 nan 0.000 0.533 29 F N 0.999 120.954 119.950 0.009 0.000 2.171 29 F HA 0.005 4.533 4.527 0.003 0.000 0.300 29 F C 2.861 178.669 175.800 0.012 0.000 1.090 29 F CA 1.230 59.235 58.000 0.009 0.000 1.293 29 F CB -0.867 38.138 39.000 0.007 0.000 1.013 29 F HN 0.790 nan 8.300 nan 0.000 0.486 30 A N 0.922 123.858 122.820 0.194 0.000 1.896 30 A HA -0.320 4.001 4.320 0.002 0.000 0.220 30 A C 2.189 179.817 177.584 0.073 0.000 1.206 30 A CA 2.415 54.517 52.037 0.110 0.000 0.647 30 A CB -1.068 17.980 19.000 0.079 0.000 0.828 30 A HN 0.592 nan 8.150 nan 0.000 0.455 31 E N -0.343 119.883 120.200 0.043 0.000 2.158 31 E HA -0.076 4.275 4.350 0.002 0.000 0.191 31 E C 1.910 178.524 176.600 0.024 0.000 0.982 31 E CA 1.076 57.489 56.400 0.022 0.000 0.823 31 E CB -0.433 29.268 29.700 0.001 0.000 0.766 31 E HN 0.669 nan 8.360 nan 0.000 0.468 32 I N 1.743 122.329 120.570 0.027 0.000 2.315 32 I HA -0.183 3.988 4.170 0.002 0.000 0.248 32 I C 2.588 178.743 176.117 0.064 0.000 1.117 32 I CA 1.134 62.456 61.300 0.037 0.000 1.404 32 I CB -0.291 37.733 38.000 0.040 0.000 1.071 32 I HN 0.182 nan 8.210 nan 0.000 0.419 33 A N -0.356 122.518 122.820 0.089 0.000 2.119 33 A HA -0.112 4.209 4.320 0.002 0.000 0.216 33 A C 0.823 178.445 177.584 0.064 0.000 1.152 33 A CA 0.274 52.364 52.037 0.089 0.000 0.708 33 A CB -0.550 18.514 19.000 0.105 0.000 0.805 33 A HN 0.316 nan 8.150 nan 0.000 0.460 34 D N -0.698 119.733 120.400 0.051 0.000 2.472 34 D HA 0.367 5.009 4.640 0.002 0.000 0.248 34 D C 1.259 177.578 176.300 0.032 0.000 1.174 34 D CA 1.795 55.817 54.000 0.037 0.000 0.883 34 D CB 0.082 40.899 40.800 0.029 0.000 1.149 34 D HN 0.465 nan 8.370 nan 0.000 0.488 35 G N 2.334 111.151 108.800 0.028 0.000 2.194 35 G HA2 -0.319 3.642 3.960 0.002 0.000 0.236 35 G HA3 -0.319 3.642 3.960 0.002 0.000 0.236 35 G C 1.142 176.057 174.900 0.026 0.000 0.987 35 G CA 0.615 45.729 45.100 0.023 0.000 0.635 35 G HN 0.668 nan 8.290 nan 0.000 0.520 36 T N -1.864 112.711 114.554 0.036 0.000 3.067 36 T HA 0.418 4.769 4.350 0.002 0.000 0.257 36 T C 2.451 177.172 174.700 0.035 0.000 1.105 36 T CA 1.747 63.873 62.100 0.043 0.000 1.104 36 T CB 0.228 69.137 68.868 0.068 0.000 0.925 36 T HN 2.208 nan 8.240 nan 0.000 0.498 37 G N 1.008 109.824 108.800 0.025 0.000 2.157 37 G HA2 -0.173 3.788 3.960 0.002 0.000 0.248 37 G HA3 -0.173 3.788 3.960 0.002 0.000 0.248 37 G C -0.176 174.726 174.900 0.003 0.000 0.979 37 G CA 0.218 45.324 45.100 0.009 0.000 0.650 37 G HN 0.633 nan 8.290 nan 0.000 0.529 38 L N 0.090 121.332 121.223 0.032 0.000 2.401 38 L HA 0.780 5.121 4.340 0.002 0.000 0.266 38 L C 0.846 177.761 176.870 0.075 0.000 0.991 38 L CA -0.858 54.008 54.840 0.043 0.000 0.818 38 L CB 2.060 44.191 42.059 0.120 0.000 1.321 38 L HN 0.298 nan 8.230 nan 0.000 0.413 39 A N 1.448 124.309 122.820 0.067 0.000 2.546 39 A HA -0.002 4.319 4.320 0.002 0.000 0.243 39 A C 1.237 178.890 177.584 0.115 0.000 1.063 39 A CA 0.195 52.277 52.037 0.075 0.000 0.757 39 A CB 0.145 19.180 19.000 0.058 0.000 0.991 39 A HN 0.983 nan 8.150 nan 0.000 0.503 40 E N 2.193 122.440 120.200 0.078 0.000 2.169 40 E HA -0.297 4.055 4.350 0.002 0.000 0.202 40 E C 1.969 178.591 176.600 0.037 0.000 1.016 40 E CA 1.786 58.229 56.400 0.072 0.000 0.817 40 E CB -0.115 29.622 29.700 0.062 0.000 0.736 40 E HN 0.850 nan 8.360 nan 0.000 0.462 41 A N 0.052 122.890 122.820 0.030 0.000 1.969 41 A HA -0.134 4.187 4.320 0.002 0.000 0.218 41 A C 1.897 179.492 177.584 0.018 0.000 1.169 41 A CA 0.999 53.032 52.037 -0.008 0.000 0.635 41 A CB -0.649 18.351 19.000 -0.000 0.000 0.810 41 A HN 0.460 nan 8.150 nan 0.000 0.445 42 F N 0.613 120.548 119.950 -0.026 0.000 2.128 42 F HA -0.113 4.416 4.527 0.003 0.000 0.295 42 F C 2.236 178.030 175.800 -0.009 0.000 1.100 42 F CA 1.940 59.934 58.000 -0.011 0.000 1.260 42 F CB -0.167 38.831 39.000 -0.002 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.406 119.566 119.914 0.097 0.000 2.427 43 V HA -0.281 3.840 4.120 0.002 0.000 0.248 43 V C 2.244 178.315 176.094 -0.039 0.000 1.051 43 V CA 2.265 64.588 62.300 0.040 0.000 1.048 43 V CB -1.266 30.630 31.823 0.120 0.000 0.666 43 V HN 0.405 nan 8.190 nan 0.000 0.456 44 T N 0.706 115.217 114.554 -0.071 0.000 2.708 44 T HA -0.136 4.215 4.350 0.002 0.000 0.266 44 T C 2.128 176.698 174.700 -0.215 0.000 1.037 44 T CA 1.612 63.599 62.100 -0.188 0.000 1.146 44 T CB -0.461 68.141 68.868 -0.443 0.000 0.865 44 T HN 0.566 nan 8.240 nan 0.000 0.435 45 A N 1.440 124.119 122.820 -0.235 0.000 1.978 45 A HA 0.097 4.418 4.320 0.002 0.000 0.220 45 A C 2.605 180.045 177.584 -0.239 0.000 1.170 45 A CA 1.889 53.783 52.037 -0.237 0.000 0.636 45 A CB -1.028 17.818 19.000 -0.256 0.000 0.810 45 A HN 0.519 nan 8.150 nan 0.000 0.448 46 A N -0.204 122.440 122.820 -0.293 0.000 1.873 46 A HA -0.002 4.319 4.320 0.002 0.000 0.215 46 A C 2.122 179.642 177.584 -0.106 0.000 1.186 46 A CA 1.387 53.282 52.037 -0.237 0.000 0.616 46 A CB -0.621 18.229 19.000 -0.251 0.000 0.823 46 A HN 0.465 nan 8.150 nan 0.000 0.442 47 L N -0.566 120.623 121.223 -0.056 0.000 2.127 47 L HA -0.139 4.203 4.340 0.002 0.000 0.211 47 L C 1.770 178.644 176.870 0.007 0.000 1.089 47 L CA 0.850 55.699 54.840 0.014 0.000 0.757 47 L CB -0.410 41.715 42.059 0.110 0.000 0.899 47 L HN 0.353 nan 8.230 nan 0.000 0.434 48 L N -0.402 120.800 121.223 -0.034 0.000 2.629 48 L HA 0.200 4.541 4.340 0.002 0.000 0.230 48 L C 1.276 178.115 176.870 -0.051 0.000 1.151 48 L CA 0.355 55.172 54.840 -0.039 0.000 0.924 48 L CB -0.416 41.599 42.059 -0.074 0.000 1.137 48 L HN 0.449 nan 8.230 nan 0.000 0.457 49 G N 0.246 109.011 108.800 -0.058 0.000 2.147 49 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 49 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 49 G C 0.658 175.516 174.900 -0.070 0.000 1.005 49 G CA 0.071 45.138 45.100 -0.055 0.000 0.713 49 G HN 0.390 nan 8.290 nan 0.000 0.515 50 Q N -1.124 118.614 119.800 -0.103 0.000 2.189 50 Q HA 0.249 4.590 4.340 0.002 0.000 0.223 50 Q C 0.727 176.641 176.000 -0.142 0.000 0.828 50 Q CA 0.632 56.370 55.803 -0.109 0.000 0.967 50 Q CB 0.927 29.599 28.738 -0.110 0.000 1.139 50 Q HN 0.652 nan 8.270 nan 0.000 0.497 51 Q N -0.516 119.166 119.800 -0.197 0.000 2.511 51 Q HA 0.701 5.042 4.340 0.002 0.000 0.289 51 Q C -1.356 174.545 176.000 -0.165 0.000 1.021 51 Q CA -0.582 55.070 55.803 -0.253 0.000 0.785 51 Q CB 2.043 30.336 28.738 -0.740 0.000 1.472 51 Q HN 0.068 nan 8.270 nan 0.000 0.411 52 A N 1.432 124.222 122.820 -0.049 0.000 2.301 52 A HA 0.740 5.062 4.320 0.002 0.000 0.312 52 A C -0.619 177.023 177.584 0.095 0.000 1.182 52 A CA -0.468 51.583 52.037 0.022 0.000 0.826 52 A CB 0.459 19.494 19.000 0.057 0.000 1.134 52 A HN 0.559 nan 8.150 nan 0.000 0.501 53 L N 3.292 124.559 121.223 0.072 0.000 2.307 53 L HA 0.386 4.727 4.340 0.002 0.000 0.282 53 L C -2.020 174.910 176.870 0.100 0.000 1.051 53 L CA -2.001 52.912 54.840 0.122 0.000 0.804 53 L CB 1.631 43.737 42.059 0.079 0.000 1.197 53 L HN 0.480 nan 8.230 nan 0.000 0.431 54 P HA 0.038 nan 4.420 nan 0.000 0.270 54 P C 0.237 177.567 177.300 0.049 0.000 1.223 54 P CA -0.215 62.924 63.100 0.064 0.000 0.785 54 P CB 0.740 32.470 31.700 0.050 0.000 0.923 55 A N 2.004 124.845 122.820 0.035 0.000 1.915 55 A HA -0.287 4.034 4.320 0.002 0.000 0.220 55 A C 1.785 179.386 177.584 0.027 0.000 1.198 55 A CA 2.401 54.454 52.037 0.027 0.000 0.647 55 A CB -1.486 17.526 19.000 0.020 0.000 0.825 55 A HN 0.514 nan 8.150 nan 0.000 0.456 56 D N -0.391 120.024 120.400 0.026 0.000 2.097 56 D HA -0.017 4.624 4.640 0.002 0.000 0.195 56 D C 2.313 178.632 176.300 0.030 0.000 0.989 56 D CA 1.646 55.661 54.000 0.024 0.000 0.827 56 D CB -0.569 40.243 40.800 0.020 0.000 0.966 56 D HN 0.435 nan 8.370 nan 0.000 0.456 57 A N 0.973 123.818 122.820 0.041 0.000 1.908 57 A HA -0.107 4.215 4.320 0.002 0.000 0.218 57 A C 2.302 179.915 177.584 0.047 0.000 1.181 57 A CA 2.482 54.551 52.037 0.052 0.000 0.627 57 A CB -0.839 18.208 19.000 0.078 0.000 0.818 57 A HN 0.243 nan 8.150 nan 0.000 0.445 58 A N -0.497 122.349 122.820 0.043 0.000 1.902 58 A HA -0.159 4.162 4.320 0.002 0.000 0.217 58 A C 2.266 179.866 177.584 0.026 0.000 1.181 58 A CA 1.553 53.610 52.037 0.034 0.000 0.623 58 A CB -0.437 18.581 19.000 0.031 0.000 0.818 58 A HN 0.548 nan 8.150 nan 0.000 0.443 59 R N -0.901 119.613 120.500 0.023 0.000 2.090 59 R HA 0.059 4.401 4.340 0.002 0.000 0.228 59 R C 2.145 178.456 176.300 0.018 0.000 1.110 59 R CA 0.948 57.059 56.100 0.018 0.000 0.973 59 R CB -0.408 29.901 30.300 0.015 0.000 0.869 59 R HN 0.518 nan 8.270 nan 0.000 0.440 60 L N 0.967 122.203 121.223 0.022 0.000 1.970 60 L HA -0.190 4.151 4.340 0.002 0.000 0.212 60 L C 2.500 179.383 176.870 0.021 0.000 1.071 60 L CA 1.897 56.749 54.840 0.021 0.000 0.751 60 L CB -0.491 41.584 42.059 0.026 0.000 0.889 60 L HN 0.158 nan 8.230 nan 0.000 0.432 61 V N -2.405 117.525 119.914 0.027 0.000 2.407 61 V HA -0.113 4.008 4.120 0.002 0.000 0.248 61 V C 2.371 178.476 176.094 0.017 0.000 1.055 61 V CA 1.712 64.028 62.300 0.026 0.000 1.049 61 V CB -1.838 30.008 31.823 0.039 0.000 0.662 61 V HN 0.488 nan 8.190 nan 0.000 0.455 62 G N 0.382 109.192 108.800 0.017 0.000 2.491 62 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 62 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 62 G C 1.786 176.690 174.900 0.007 0.000 1.180 62 G CA 1.944 47.051 45.100 0.011 0.000 0.774 62 G HN 0.973 nan 8.290 nan 0.000 0.562 63 A N 0.861 123.686 122.820 0.008 0.000 1.873 63 A HA -0.116 4.205 4.320 0.002 0.000 0.218 63 A C 2.305 179.890 177.584 0.001 0.000 1.193 63 A CA 2.340 54.380 52.037 0.004 0.000 0.629 63 A CB -0.557 18.447 19.000 0.006 0.000 0.826 63 A HN 0.380 nan 8.150 nan 0.000 0.447 64 K N -0.942 119.459 120.400 0.002 0.000 2.160 64 K HA -0.062 4.259 4.320 0.002 0.000 0.206 64 K C 1.380 177.973 176.600 -0.012 0.000 1.047 64 K CA 1.500 57.784 56.287 -0.004 0.000 0.930 64 K CB -0.237 32.262 32.500 -0.002 0.000 0.720 64 K HN 0.499 nan 8.250 nan 0.000 0.450 65 L N -0.469 120.749 121.223 -0.008 0.000 2.693 65 L HA 0.107 4.448 4.340 0.002 0.000 0.235 65 L C -0.448 176.416 176.870 -0.009 0.000 1.127 65 L CA -0.227 54.605 54.840 -0.013 0.000 0.914 65 L CB 0.318 42.371 42.059 -0.010 0.000 1.193 65 L HN 0.127 nan 8.230 nan 0.000 0.502 66 D N 1.260 121.657 120.400 -0.006 0.000 2.746 66 D HA -0.156 4.485 4.640 0.002 0.000 0.241 66 D C -0.537 175.762 176.300 -0.002 0.000 1.140 66 D CA 0.659 54.657 54.000 -0.004 0.000 0.707 66 D CB -0.729 40.067 40.800 -0.006 0.000 1.034 66 D HN 0.106 nan 8.370 nan 0.000 0.423 67 L N 0.628 121.851 121.223 0.001 0.000 2.343 67 L HA 0.450 4.792 4.340 0.002 0.000 0.275 67 L C 1.141 178.012 176.870 0.003 0.000 1.056 67 L CA -1.107 53.735 54.840 0.002 0.000 0.804 67 L CB 1.002 43.064 42.059 0.005 0.000 1.203 67 L HN 0.133 nan 8.230 nan 0.000 0.440 68 D N 0.194 120.596 120.400 0.003 0.000 2.414 68 D HA 0.030 4.671 4.640 0.002 0.000 0.251 68 D C 0.558 176.860 176.300 0.004 0.000 1.252 68 D CA -0.400 53.602 54.000 0.003 0.000 0.999 68 D CB 0.747 41.548 40.800 0.002 0.000 1.093 68 D HN 0.350 nan 8.370 nan 0.000 0.515 69 E N -0.504 119.699 120.200 0.004 0.000 2.216 69 E HA -0.098 4.253 4.350 0.002 0.000 0.192 69 E C 1.148 177.751 176.600 0.005 0.000 0.988 69 E CA 0.691 57.094 56.400 0.005 0.000 0.834 69 E CB -0.177 29.526 29.700 0.004 0.000 0.772 69 E HN 0.487 nan 8.360 nan 0.000 0.479 70 D N 0.387 120.789 120.400 0.004 0.000 2.178 70 D HA -0.051 4.591 4.640 0.002 0.000 0.202 70 D C 1.954 178.256 176.300 0.004 0.000 0.974 70 D CA 0.756 54.758 54.000 0.004 0.000 0.841 70 D CB -0.015 40.787 40.800 0.003 0.000 0.953 70 D HN -0.044 nan 8.370 nan 0.000 0.478 71 S N -0.027 115.676 115.700 0.004 0.000 2.345 71 S HA -0.045 4.426 4.470 0.002 0.000 0.220 71 S C 2.159 176.763 174.600 0.007 0.000 1.031 71 S CA 0.389 58.592 58.200 0.005 0.000 0.996 71 S CB -0.135 63.068 63.200 0.005 0.000 0.882 71 S HN 0.248 nan 8.310 nan 0.000 0.445 72 I N 1.148 121.722 120.570 0.008 0.000 2.248 72 I HA -0.222 3.950 4.170 0.002 0.000 0.248 72 I C 2.284 178.408 176.117 0.011 0.000 1.107 72 I CA 0.990 62.297 61.300 0.011 0.000 1.373 72 I CB -0.256 37.751 38.000 0.011 0.000 1.055 72 I HN 0.242 nan 8.210 nan 0.000 0.418 73 L N 0.427 121.655 121.223 0.009 0.000 2.072 73 L HA -0.123 4.218 4.340 0.002 0.000 0.205 73 L C 2.276 179.151 176.870 0.008 0.000 1.079 73 L CA 1.573 56.418 54.840 0.009 0.000 0.752 73 L CB -0.284 41.780 42.059 0.007 0.000 0.906 73 L HN 0.094 nan 8.230 nan 0.000 0.436 74 L N -0.958 120.268 121.223 0.005 0.000 2.079 74 L HA -0.258 4.084 4.340 0.002 0.000 0.210 74 L C 2.472 179.344 176.870 0.002 0.000 1.081 74 L CA 1.280 56.121 54.840 0.003 0.000 0.752 74 L CB -0.616 41.444 42.059 0.001 0.000 0.896 74 L HN 0.297 nan 8.230 nan 0.000 0.433 75 L N -0.667 120.559 121.223 0.005 0.000 2.261 75 L HA -0.244 4.097 4.340 0.002 0.000 0.216 75 L C 2.249 179.125 176.870 0.010 0.000 1.114 75 L CA 1.172 56.014 54.840 0.004 0.000 0.777 75 L CB -0.311 41.754 42.059 0.010 0.000 0.910 75 L HN 0.408 nan 8.230 nan 0.000 0.440 76 Q N -1.120 118.689 119.800 0.015 0.000 2.360 76 Q HA 0.141 4.483 4.340 0.002 0.000 0.202 76 Q C 0.357 176.369 176.000 0.019 0.000 0.915 76 Q CA -0.033 55.784 55.803 0.023 0.000 0.943 76 Q CB 0.313 29.064 28.738 0.023 0.000 1.064 76 Q HN 0.474 nan 8.270 nan 0.000 0.511 77 M N 0.927 120.533 119.600 0.011 0.000 2.255 77 M HA 0.230 4.712 4.480 0.002 0.000 0.336 77 M C 0.006 176.310 176.300 0.007 0.000 1.135 77 M CA -0.294 55.011 55.300 0.008 0.000 1.145 77 M CB 1.012 33.613 32.600 0.003 0.000 1.473 77 M HN 0.035 nan 8.290 nan 0.000 0.462 78 I N 4.848 125.423 120.570 0.009 0.000 2.505 78 I HA 0.098 4.269 4.170 0.002 0.000 0.287 78 I C -1.810 174.305 176.117 -0.003 0.000 1.104 78 I CA -1.639 59.666 61.300 0.008 0.000 1.387 78 I CB 0.021 38.028 38.000 0.011 0.000 1.404 78 I HN 0.290 nan 8.210 nan 0.000 0.528 79 P HA 0.030 nan 4.420 nan 0.000 0.274 79 P C -0.680 176.609 177.300 -0.018 0.000 1.246 79 P CA -0.557 62.531 63.100 -0.020 0.000 0.795 79 P CB 1.089 32.769 31.700 -0.034 0.000 1.006 80 L N 3.010 124.222 121.223 -0.018 0.000 2.334 80 L HA 0.216 4.558 4.340 0.002 0.000 0.286 80 L C 0.492 177.347 176.870 -0.025 0.000 1.108 80 L CA -0.115 54.714 54.840 -0.019 0.000 0.875 80 L CB -0.991 41.059 42.059 -0.015 0.000 1.246 80 L HN 0.396 nan 8.230 nan 0.000 0.439 81 R N 3.191 123.674 120.500 -0.029 0.000 2.615 81 R HA 0.622 4.963 4.340 0.002 0.000 0.270 81 R C 0.072 176.351 176.300 -0.036 0.000 1.081 81 R CA 0.048 56.125 56.100 -0.038 0.000 1.154 81 R CB 0.883 31.157 30.300 -0.043 0.000 1.063 81 R HN 0.849 nan 8.270 nan 0.000 0.519 82 G N 0.284 109.059 108.800 -0.041 0.000 2.486 82 G HA2 -0.098 3.863 3.960 0.002 0.000 0.220 82 G HA3 -0.098 3.863 3.960 0.002 0.000 0.220 82 G C 0.120 175.000 174.900 -0.034 0.000 1.313 82 G CA -0.460 44.617 45.100 -0.037 0.000 1.187 82 G HN 0.838 nan 8.290 nan 0.000 0.599 83 C N 1.268 120.545 119.300 -0.038 0.000 2.673 83 C HA 0.587 5.048 4.460 0.002 0.000 0.264 83 C C 1.258 176.233 174.990 -0.024 0.000 1.304 83 C CA -0.494 58.504 59.018 -0.034 0.000 1.727 83 C CB -1.195 26.518 27.740 -0.044 0.000 1.932 83 C HN 0.596 nan 8.230 nan 0.000 0.563 84 I N 2.863 123.418 120.570 -0.025 0.000 2.371 84 I HA 0.170 4.341 4.170 0.002 0.000 0.290 84 I C 1.330 177.434 176.117 -0.022 0.000 1.028 84 I CA 0.292 61.579 61.300 -0.021 0.000 1.345 84 I CB 0.842 38.823 38.000 -0.030 0.000 1.407 84 I HN 0.183 nan 8.210 nan 0.000 0.501 85 D N 3.922 124.312 120.400 -0.016 0.000 2.097 85 D HA -0.223 4.419 4.640 0.002 0.000 0.195 85 D C 0.628 176.916 176.300 -0.020 0.000 0.989 85 D CA 1.606 55.597 54.000 -0.015 0.000 0.827 85 D CB 0.268 41.062 40.800 -0.009 0.000 0.966 85 D HN 0.561 nan 8.370 nan 0.000 0.456 86 D N -1.453 118.931 120.400 -0.026 0.000 2.735 86 D HA 0.254 4.896 4.640 0.002 0.000 0.291 86 D C 0.110 176.381 176.300 -0.048 0.000 1.205 86 D CA -0.306 53.676 54.000 -0.030 0.000 0.777 86 D CB -0.172 40.613 40.800 -0.025 0.000 1.234 86 D HN 0.163 nan 8.370 nan 0.000 0.520 87 R N -0.259 120.209 120.500 -0.053 0.000 1.732 87 R HA -0.211 4.130 4.340 0.002 0.000 0.091 87 R C 0.084 176.290 176.300 -0.158 0.000 0.933 87 R CA 1.547 57.602 56.100 -0.075 0.000 1.938 87 R CB -1.160 29.106 30.300 -0.057 0.000 0.530 87 R HN 0.305 nan 8.270 nan 0.000 0.704 88 I N 2.500 122.956 120.570 -0.190 0.000 2.362 88 I HA 0.322 4.493 4.170 0.002 0.000 0.289 88 I C -2.148 173.881 176.117 -0.147 0.000 0.994 88 I CA -3.001 58.093 61.300 -0.342 0.000 1.158 88 I CB 0.827 38.651 38.000 -0.293 0.000 1.315 88 I HN -0.062 nan 8.210 nan 0.000 0.451 89 P HA 0.180 nan 4.420 nan 0.000 0.271 89 P C 0.977 178.347 177.300 0.117 0.000 1.216 89 P CA -0.088 63.042 63.100 0.051 0.000 0.776 89 P CB 0.582 32.346 31.700 0.106 0.000 0.881 90 T N -2.062 112.526 114.554 0.058 0.000 3.054 90 T HA 0.001 4.353 4.350 0.002 0.000 0.259 90 T C 0.459 175.184 174.700 0.042 0.000 1.092 90 T CA 0.226 62.341 62.100 0.025 0.000 1.121 90 T CB -0.552 68.315 68.868 -0.001 0.000 0.912 90 T HN 0.346 nan 8.240 nan 0.000 0.489 91 D N 2.491 122.939 120.400 0.080 0.000 2.312 91 D HA 0.278 4.919 4.640 0.002 0.000 0.252 91 D C -1.659 174.717 176.300 0.127 0.000 1.150 91 D CA -2.252 51.797 54.000 0.082 0.000 0.870 91 D CB 1.589 42.437 40.800 0.079 0.000 1.153 91 D HN -0.061 nan 8.370 nan 0.000 0.457 92 P HA -0.162 nan 4.420 nan 0.000 0.216 92 P C 0.935 178.315 177.300 0.133 0.000 1.150 92 P CA 1.269 64.434 63.100 0.109 0.000 0.843 92 P CB 0.207 31.939 31.700 0.052 0.000 0.787 93 T N -1.432 113.194 114.554 0.119 0.000 2.812 93 T HA -0.058 4.294 4.350 0.002 0.000 0.264 93 T C 1.764 176.595 174.700 0.217 0.000 1.042 93 T CA 1.309 63.487 62.100 0.130 0.000 1.140 93 T CB -0.649 68.298 68.868 0.133 0.000 0.870 93 T HN 0.108 nan 8.240 nan 0.000 0.445 94 M N -0.285 119.457 119.600 0.236 0.000 2.200 94 M HA 0.035 4.516 4.480 0.002 0.000 0.265 94 M C 2.179 178.648 176.300 0.281 0.000 1.066 94 M CA 1.318 56.797 55.300 0.299 0.000 1.127 94 M CB -0.433 32.276 32.600 0.181 0.000 1.379 94 M HN 0.198 nan 8.290 nan 0.000 0.420 95 Y N 1.703 122.087 120.300 0.140 0.000 2.165 95 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 95 Y C 2.233 178.214 175.900 0.136 0.000 1.155 95 Y CA 1.648 59.834 58.100 0.143 0.000 1.164 95 Y CB -0.035 38.477 38.460 0.086 0.000 0.978 95 Y HN -0.004 nan 8.280 nan 0.000 0.513 96 K N -0.201 120.230 120.400 0.051 0.000 2.211 96 K HA -0.176 4.145 4.320 0.002 0.000 0.204 96 K C 1.841 178.258 176.600 -0.304 0.000 1.047 96 K CA 1.424 57.626 56.287 -0.141 0.000 0.935 96 K CB -0.694 31.684 32.500 -0.203 0.000 0.728 96 K HN 0.407 nan 8.250 nan 0.000 0.452 97 F N -0.579 119.360 119.950 -0.018 0.000 2.206 97 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 97 F C 2.425 178.183 175.800 -0.071 0.000 1.090 97 F CA 0.824 58.810 58.000 -0.023 0.000 1.323 97 F CB -0.616 38.388 39.000 0.007 0.000 1.028 97 F HN 0.012 nan 8.300 nan 0.000 0.492 98 Y N 1.275 121.521 120.300 -0.091 0.000 2.145 98 Y HA -0.269 4.286 4.550 0.007 0.000 0.286 98 Y C 2.492 178.207 175.900 -0.310 0.000 1.145 98 Y CA 2.028 59.979 58.100 -0.248 0.000 1.148 98 Y CB -0.675 37.526 38.460 -0.431 0.000 0.981 98 Y HN 0.162 nan 8.280 nan 0.000 0.507 99 E N -0.289 119.611 120.200 -0.500 0.000 2.118 99 E HA -0.267 4.085 4.350 0.002 0.000 0.195 99 E C 2.179 178.660 176.600 -0.198 0.000 0.992 99 E CA 1.622 57.829 56.400 -0.323 0.000 0.804 99 E CB -0.245 29.395 29.700 -0.101 0.000 0.741 99 E HN 0.562 nan 8.360 nan 0.000 0.458 100 M N 0.262 119.793 119.600 -0.115 0.000 2.108 100 M HA -0.251 4.230 4.480 0.002 0.000 0.257 100 M C 2.261 178.565 176.300 0.006 0.000 1.071 100 M CA 1.526 56.843 55.300 0.028 0.000 1.093 100 M CB -0.276 32.363 32.600 0.064 0.000 1.345 100 M HN 0.242 nan 8.290 nan 0.000 0.403 101 L N -0.906 120.240 121.223 -0.129 0.000 2.109 101 L HA -0.184 4.158 4.340 0.002 0.000 0.207 101 L C 2.635 179.363 176.870 -0.237 0.000 1.086 101 L CA 0.895 55.636 54.840 -0.165 0.000 0.760 101 L CB -0.867 41.068 42.059 -0.207 0.000 0.910 101 L HN 0.366 nan 8.230 nan 0.000 0.437 102 Q N -0.192 119.382 119.800 -0.377 0.000 2.224 102 Q HA -0.102 4.240 4.340 0.002 0.000 0.203 102 Q C 2.315 178.194 176.000 -0.203 0.000 0.970 102 Q CA 1.216 56.845 55.803 -0.289 0.000 0.865 102 Q CB 0.004 28.576 28.738 -0.277 0.000 0.922 102 Q HN 0.428 nan 8.270 nan 0.000 0.445 103 V N -1.243 118.537 119.914 -0.223 0.000 2.500 103 V HA -0.132 3.989 4.120 0.002 0.000 0.243 103 V C 1.199 177.004 176.094 -0.483 0.000 1.039 103 V CA 1.262 63.342 62.300 -0.366 0.000 1.053 103 V CB -0.366 31.171 31.823 -0.476 0.000 0.695 103 V HN 0.255 nan 8.190 nan 0.000 0.463 104 Y N 0.510 120.769 120.300 -0.067 0.000 2.467 104 Y HA 0.378 4.929 4.550 0.002 0.000 0.250 104 Y C 2.263 178.132 175.900 -0.052 0.000 1.155 104 Y CA 0.249 58.320 58.100 -0.049 0.000 1.249 104 Y CB -0.026 38.411 38.460 -0.037 0.000 1.146 104 Y HN 0.215 nan 8.280 nan 0.000 0.524 105 G N 0.919 109.739 108.800 0.033 0.000 2.599 105 G HA2 -0.404 3.558 3.960 0.002 0.000 0.219 105 G HA3 -0.404 3.558 3.960 0.002 0.000 0.219 105 G C 1.803 176.708 174.900 0.009 0.000 1.193 105 G CA 2.189 47.290 45.100 0.001 0.000 0.778 105 G HN 0.422 nan 8.290 nan 0.000 0.589 106 T N -2.069 112.486 114.554 0.001 0.000 2.915 106 T HA -0.046 4.305 4.350 0.002 0.000 0.269 106 T C 2.266 176.979 174.700 0.021 0.000 1.071 106 T CA 2.003 64.107 62.100 0.007 0.000 1.132 106 T CB -0.489 68.380 68.868 0.002 0.000 0.878 106 T HN 0.220 nan 8.240 nan 0.000 0.479 107 T N 2.162 116.748 114.554 0.053 0.000 2.770 107 T HA 0.205 4.557 4.350 0.002 0.000 0.263 107 T C 1.896 176.624 174.700 0.048 0.000 1.039 107 T CA 0.809 62.957 62.100 0.080 0.000 1.142 107 T CB -0.435 68.546 68.868 0.188 0.000 0.868 107 T HN 0.259 nan 8.240 nan 0.000 0.435 108 L N 0.918 122.169 121.223 0.046 0.000 2.012 108 L HA -0.144 4.198 4.340 0.002 0.000 0.210 108 L C 2.673 179.505 176.870 -0.064 0.000 1.073 108 L CA 1.500 56.340 54.840 0.000 0.000 0.748 108 L CB -0.474 41.589 42.059 0.007 0.000 0.891 108 L HN 0.218 nan 8.230 nan 0.000 0.431 109 K N 0.262 120.611 120.400 -0.084 0.000 1.987 109 K HA -0.267 4.055 4.320 0.002 0.000 0.216 109 K C 2.127 178.557 176.600 -0.283 0.000 1.051 109 K CA 1.821 57.982 56.287 -0.209 0.000 0.942 109 K CB -0.251 32.191 32.500 -0.096 0.000 0.722 109 K HN 0.271 nan 8.250 nan 0.000 0.444 110 A N 1.076 123.847 122.820 -0.081 0.000 1.940 110 A HA -0.144 4.178 4.320 0.002 0.000 0.219 110 A C 2.164 179.752 177.584 0.006 0.000 1.176 110 A CA 1.537 53.577 52.037 0.004 0.000 0.631 110 A CB -0.554 18.469 19.000 0.039 0.000 0.814 110 A HN 0.382 nan 8.150 nan 0.000 0.446 111 L N -0.915 120.305 121.223 -0.006 0.000 2.162 111 L HA -0.078 4.263 4.340 0.002 0.000 0.205 111 L C 2.480 179.381 176.870 0.052 0.000 1.086 111 L CA 0.577 55.431 54.840 0.024 0.000 0.778 111 L CB -0.458 41.618 42.059 0.028 0.000 0.928 111 L HN 0.228 nan 8.230 nan 0.000 0.446 112 V N -0.352 119.565 119.914 0.004 0.000 2.332 112 V HA -0.321 3.800 4.120 0.002 0.000 0.248 112 V C 2.544 178.707 176.094 0.115 0.000 1.055 112 V CA 1.746 64.083 62.300 0.061 0.000 1.038 112 V CB -0.789 30.967 31.823 -0.111 0.000 0.651 112 V HN 0.462 nan 8.190 nan 0.000 0.450 113 H N -0.309 118.824 119.070 0.105 0.000 2.389 113 H HA -0.106 4.450 4.556 0.001 0.000 0.299 113 H C 2.311 177.668 175.328 0.048 0.000 1.081 113 H CA 1.707 57.806 56.048 0.086 0.000 1.345 113 H CB -0.151 29.653 29.762 0.071 0.000 1.393 113 H HN 0.597 nan 8.280 nan 0.000 0.520 114 E N 1.267 121.552 120.200 0.143 0.000 2.047 114 E HA -0.138 4.213 4.350 0.002 0.000 0.191 114 E C 1.747 178.336 176.600 -0.020 0.000 0.987 114 E CA 1.137 57.569 56.400 0.055 0.000 0.799 114 E CB 0.225 29.945 29.700 0.034 0.000 0.752 114 E HN 0.349 nan 8.360 nan 0.000 0.449 115 K N -1.064 119.307 120.400 -0.049 0.000 2.137 115 K HA -0.006 4.315 4.320 0.002 0.000 0.202 115 K C 1.624 177.901 176.600 -0.538 0.000 1.052 115 K CA 1.129 57.249 56.287 -0.279 0.000 0.961 115 K CB 0.108 32.403 32.500 -0.341 0.000 0.741 115 K HN 0.158 nan 8.250 nan 0.000 0.452 116 F N -0.561 119.215 119.950 -0.290 0.000 2.557 116 F HA 0.288 4.817 4.527 0.003 0.000 0.278 116 F C 1.184 176.699 175.800 -0.475 0.000 1.051 116 F CA 0.193 57.807 58.000 -0.644 0.000 1.357 116 F CB 0.819 39.006 39.000 -1.355 0.000 1.104 116 F HN 0.117 nan 8.300 nan 0.000 0.654 117 G N 0.063 108.889 108.800 0.042 0.000 2.331 117 G HA2 -0.093 3.868 3.960 0.002 0.000 0.479 117 G HA3 -0.093 3.868 3.960 0.002 0.000 0.479 117 G C -1.809 173.310 174.900 0.364 0.000 1.262 117 G CA -1.004 44.215 45.100 0.198 0.000 1.029 117 G HN -0.048 nan 8.290 nan 0.000 0.487 118 D N 1.007 121.540 120.400 0.222 0.000 2.417 118 D HA 0.552 5.194 4.640 0.002 0.000 0.250 118 D C 0.865 177.340 176.300 0.291 0.000 1.166 118 D CA 2.317 56.386 54.000 0.114 0.000 0.881 118 D CB 0.637 41.431 40.800 -0.010 0.000 1.164 118 D HN 1.647 nan 8.370 nan 0.000 0.467 119 G N 1.900 110.898 108.800 0.330 0.000 2.373 119 G HA2 0.271 4.232 3.960 0.002 0.000 0.250 119 G HA3 0.271 4.232 3.960 0.002 0.000 0.250 119 G C -1.078 173.960 174.900 0.230 0.000 1.304 119 G CA -0.147 45.081 45.100 0.213 0.000 0.948 119 G HN 0.702 nan 8.290 nan 0.000 0.474 120 I N -2.385 118.246 120.570 0.103 0.000 3.074 120 I HA 0.801 4.972 4.170 0.002 0.000 0.310 120 I C -0.974 175.161 176.117 0.031 0.000 1.153 120 I CA -1.551 59.786 61.300 0.062 0.000 0.993 120 I CB 2.174 40.181 38.000 0.012 0.000 1.237 120 I HN 0.399 nan 8.210 nan 0.000 0.443 121 I N 2.534 123.093 120.570 -0.018 0.000 2.353 121 I HA 0.248 4.420 4.170 0.002 0.000 0.293 121 I C 0.720 176.822 176.117 -0.025 0.000 0.992 121 I CA -0.037 61.237 61.300 -0.043 0.000 1.268 121 I CB 1.283 39.240 38.000 -0.071 0.000 1.387 121 I HN 0.770 nan 8.210 nan 0.000 0.478 122 S N 4.602 120.302 115.700 -0.001 0.000 2.549 122 S HA 0.349 4.820 4.470 0.002 0.000 0.283 122 S C 0.885 175.464 174.600 -0.035 0.000 1.320 122 S CA -0.062 58.135 58.200 -0.006 0.000 1.058 122 S CB 0.798 64.012 63.200 0.024 0.000 0.882 122 S HN 0.736 nan 8.310 nan 0.000 0.498 123 A N 5.069 127.774 122.820 -0.192 0.000 2.345 123 A HA 0.315 4.636 4.320 0.002 0.000 0.225 123 A C 1.139 178.578 177.584 -0.243 0.000 1.243 123 A CA -0.200 51.534 52.037 -0.506 0.000 0.875 123 A CB -0.232 18.459 19.000 -0.516 0.000 0.929 123 A HN 0.769 nan 8.150 nan 0.000 0.502 124 I N -1.104 119.445 120.570 -0.035 0.000 3.366 124 I HA 0.100 4.271 4.170 0.002 0.000 0.267 124 I C 0.405 176.590 176.117 0.113 0.000 1.149 124 I CA 0.414 61.737 61.300 0.039 0.000 1.436 124 I CB -1.103 36.903 38.000 0.009 0.000 1.379 124 I HN 0.230 nan 8.210 nan 0.000 0.460 125 N N 2.067 120.826 118.700 0.098 0.000 2.605 125 N HA 0.147 4.888 4.740 0.002 0.000 0.258 125 N C -1.370 174.261 175.510 0.201 0.000 1.156 125 N CA 0.150 53.264 53.050 0.107 0.000 1.008 125 N CB -0.400 38.121 38.487 0.055 0.000 1.354 125 N HN 0.050 nan 8.380 nan 0.000 0.509 126 F N 1.794 121.740 119.950 -0.006 0.000 2.703 126 F HA 0.476 5.005 4.527 0.005 0.000 0.308 126 F C -1.634 174.168 175.800 0.004 0.000 1.126 126 F CA -0.851 57.147 58.000 -0.005 0.000 0.959 126 F CB 1.078 40.076 39.000 -0.004 0.000 1.297 126 F HN 0.291 nan 8.300 nan 0.000 0.441 127 K N 4.809 124.726 120.400 -0.805 0.000 2.556 127 K HA 0.807 5.129 4.320 0.002 0.000 0.274 127 K C -2.217 173.773 176.600 -1.017 0.000 0.966 127 K CA -1.081 54.816 56.287 -0.650 0.000 0.865 127 K CB 2.659 34.996 32.500 -0.271 0.000 1.444 127 K HN 0.868 nan 8.250 nan 0.000 0.433 128 L N -0.797 120.127 121.223 -0.498 0.000 2.409 128 L HA 0.712 5.053 4.340 0.002 0.000 0.262 128 L C -1.724 175.063 176.870 -0.137 0.000 0.992 128 L CA -0.621 54.035 54.840 -0.306 0.000 0.817 128 L CB 2.340 44.322 42.059 -0.129 0.000 1.350 128 L HN 0.976 nan 8.230 nan 0.000 0.411 129 D N 1.621 121.960 120.400 -0.101 0.000 2.547 129 D HA 0.548 5.189 4.640 0.002 0.000 0.231 129 D C -1.310 174.972 176.300 -0.030 0.000 1.099 129 D CA -0.531 53.437 54.000 -0.053 0.000 0.901 129 D CB 2.941 43.714 40.800 -0.046 0.000 1.478 129 D HN 0.440 nan 8.370 nan 0.000 0.471 130 V N 0.793 120.700 119.914 -0.012 0.000 2.409 130 V HA 0.410 4.531 4.120 0.002 0.000 0.291 130 V C -0.198 175.906 176.094 0.016 0.000 1.020 130 V CA -0.661 61.646 62.300 0.011 0.000 0.848 130 V CB 1.389 33.223 31.823 0.019 0.000 0.990 130 V HN 0.446 nan 8.190 nan 0.000 0.430 131 K N 3.337 123.749 120.400 0.020 0.000 2.426 131 K HA 0.457 4.779 4.320 0.002 0.000 0.254 131 K C -0.575 176.040 176.600 0.024 0.000 0.936 131 K CA -0.846 55.452 56.287 0.018 0.000 0.801 131 K CB 2.428 34.934 32.500 0.009 0.000 1.139 131 K HN 0.658 nan 8.250 nan 0.000 0.424 132 K N 2.931 123.346 120.400 0.025 0.000 2.316 132 K HA 0.216 4.538 4.320 0.002 0.000 0.289 132 K C -0.928 175.683 176.600 0.019 0.000 1.070 132 K CA -0.353 55.950 56.287 0.025 0.000 0.928 132 K CB 0.611 33.128 32.500 0.028 0.000 1.039 132 K HN 0.224 nan 8.250 nan 0.000 0.480 133 V N 3.560 123.485 119.914 0.017 0.000 2.581 133 V HA 0.498 4.620 4.120 0.002 0.000 0.303 133 V C 0.003 176.105 176.094 0.012 0.000 1.041 133 V CA -1.068 61.239 62.300 0.013 0.000 0.907 133 V CB 1.458 33.287 31.823 0.010 0.000 0.994 133 V HN 0.991 nan 8.190 nan 0.000 0.442 134 A N 2.545 125.371 122.820 0.010 0.000 2.440 134 A HA 0.331 4.652 4.320 0.002 0.000 0.251 134 A C 0.015 177.604 177.584 0.008 0.000 1.089 134 A CA -0.040 52.003 52.037 0.010 0.000 0.779 134 A CB 0.066 19.071 19.000 0.008 0.000 1.022 134 A HN 0.827 nan 8.150 nan 0.000 0.492 135 D N 2.659 123.064 120.400 0.008 0.000 2.295 135 D HA 0.326 4.967 4.640 0.002 0.000 0.248 135 D C -1.511 174.792 176.300 0.006 0.000 1.154 135 D CA -1.797 52.207 54.000 0.007 0.000 0.857 135 D CB 1.353 42.157 40.800 0.007 0.000 1.117 135 D HN 0.149 nan 8.370 nan 0.000 0.468 136 P HA -0.152 nan 4.420 nan 0.000 0.217 136 P C 0.503 177.805 177.300 0.004 0.000 1.151 136 P CA 1.228 64.330 63.100 0.004 0.000 0.849 136 P CB 0.313 32.015 31.700 0.003 0.000 0.787 137 E N -1.392 118.811 120.200 0.005 0.000 2.481 137 E HA 0.278 4.630 4.350 0.002 0.000 0.195 137 E C 0.576 177.179 176.600 0.005 0.000 1.047 137 E CA 0.201 56.603 56.400 0.005 0.000 0.867 137 E CB -0.051 29.652 29.700 0.005 0.000 0.858 137 E HN 0.182 nan 8.360 nan 0.000 0.513 138 G N -0.346 108.457 108.800 0.006 0.000 2.764 138 G HA2 0.282 4.244 3.960 0.002 0.000 0.678 138 G HA3 0.282 4.244 3.960 0.002 0.000 0.678 138 G C 0.147 175.052 174.900 0.007 0.000 1.341 138 G CA -0.663 44.441 45.100 0.006 0.000 0.836 138 G HN 0.483 nan 8.290 nan 0.000 0.632 139 G N 0.835 109.640 108.800 0.008 0.000 2.593 139 G HA2 0.209 4.170 3.960 0.002 0.000 0.237 139 G HA3 0.209 4.170 3.960 0.002 0.000 0.237 139 G C -0.210 174.697 174.900 0.011 0.000 1.312 139 G CA 0.583 45.689 45.100 0.010 0.000 0.896 139 G HN 1.518 nan 8.290 nan 0.000 0.574 140 E N -0.055 120.152 120.200 0.013 0.000 2.288 140 E HA 0.641 4.992 4.350 0.002 0.000 0.268 140 E C -0.098 176.511 176.600 0.015 0.000 0.885 140 E CA -0.860 55.549 56.400 0.015 0.000 0.767 140 E CB 2.040 31.751 29.700 0.019 0.000 1.220 140 E HN 0.559 nan 8.360 nan 0.000 0.427 141 R N 0.534 121.044 120.500 0.016 0.000 2.711 141 R HA 0.676 5.018 4.340 0.002 0.000 0.284 141 R C -0.972 175.344 176.300 0.026 0.000 0.968 141 R CA -0.899 55.212 56.100 0.018 0.000 0.924 141 R CB 1.901 32.209 30.300 0.013 0.000 1.162 141 R HN 0.491 nan 8.270 nan 0.000 0.465 142 A N 2.111 124.952 122.820 0.034 0.000 2.260 142 A HA 0.443 4.765 4.320 0.002 0.000 0.314 142 A C -0.444 177.169 177.584 0.049 0.000 1.257 142 A CA -0.598 51.469 52.037 0.050 0.000 0.871 142 A CB 0.969 20.017 19.000 0.080 0.000 1.166 142 A HN 0.419 nan 8.150 nan 0.000 0.522 143 V N 4.864 124.802 119.914 0.040 0.000 2.318 143 V HA 0.283 4.405 4.120 0.002 0.000 0.271 143 V C -0.300 175.817 176.094 0.038 0.000 1.030 143 V CA 0.060 62.380 62.300 0.032 0.000 0.844 143 V CB 0.443 32.275 31.823 0.016 0.000 1.015 143 V HN 0.721 nan 8.190 nan 0.000 0.460 144 I N 4.231 124.836 120.570 0.058 0.000 2.339 144 I HA 0.401 4.572 4.170 0.002 0.000 0.290 144 I C 0.298 176.431 176.117 0.027 0.000 0.994 144 I CA 0.144 61.477 61.300 0.055 0.000 1.191 144 I CB 1.857 39.928 38.000 0.117 0.000 1.343 144 I HN 0.471 nan 8.210 nan 0.000 0.458 145 T N 7.471 122.019 114.554 -0.011 0.000 2.770 145 T HA 0.563 4.915 4.350 0.002 0.000 0.283 145 T C -0.247 174.402 174.700 -0.085 0.000 0.988 145 T CA -0.477 61.601 62.100 -0.037 0.000 0.957 145 T CB 0.631 69.469 68.868 -0.051 0.000 0.930 145 T HN 0.253 nan 8.240 nan 0.000 0.443 146 L N 3.477 124.669 121.223 -0.052 0.000 2.287 146 L HA 0.556 4.897 4.340 0.002 0.000 0.287 146 L C -0.176 176.624 176.870 -0.117 0.000 1.022 146 L CA -0.778 54.017 54.840 -0.075 0.000 0.814 146 L CB 1.120 43.300 42.059 0.203 0.000 1.217 146 L HN 0.521 nan 8.230 nan 0.000 0.420 147 D N 2.980 123.162 120.400 -0.365 0.000 2.375 147 D HA 0.484 5.125 4.640 0.002 0.000 0.259 147 D C -0.257 175.954 176.300 -0.148 0.000 1.235 147 D CA -0.111 53.763 54.000 -0.211 0.000 0.924 147 D CB 1.474 42.135 40.800 -0.232 0.000 1.143 147 D HN 0.597 nan 8.370 nan 0.000 0.529 148 G N 1.635 110.472 108.800 0.062 0.000 2.537 148 G HA2 0.499 4.461 3.960 0.002 0.000 0.308 148 G HA3 0.499 4.461 3.960 0.002 0.000 0.308 148 G C -0.838 174.105 174.900 0.072 0.000 1.237 148 G CA -0.869 44.339 45.100 0.181 0.000 0.968 148 G HN 0.305 nan 8.290 nan 0.000 0.481 149 K N -0.231 120.210 120.400 0.068 0.000 2.172 149 K HA 0.416 4.737 4.320 0.002 0.000 0.276 149 K C -0.979 175.641 176.600 0.032 0.000 1.013 149 K CA -0.731 55.586 56.287 0.051 0.000 0.913 149 K CB 0.852 33.377 32.500 0.041 0.000 1.055 149 K HN 0.435 nan 8.250 nan 0.000 0.461 150 Y N 5.477 125.724 120.300 -0.089 0.000 2.436 150 Y HA 0.262 4.813 4.550 0.001 0.000 0.336 150 Y C -1.225 174.664 175.900 -0.018 0.000 1.049 150 Y CA -0.335 57.688 58.100 -0.128 0.000 1.294 150 Y CB 0.289 38.694 38.460 -0.092 0.000 1.179 150 Y HN 0.438 nan 8.280 nan 0.000 0.520 151 L N 10.281 131.172 121.223 -0.553 0.000 2.295 151 L HA 0.428 4.770 4.340 0.002 0.000 0.281 151 L C -2.304 174.140 176.870 -0.711 0.000 1.018 151 L CA -2.160 52.382 54.840 -0.496 0.000 0.841 151 L CB 1.280 43.210 42.059 -0.214 0.000 1.218 151 L HN 0.534 nan 8.230 nan 0.000 0.424 152 P HA 0.116 nan 4.420 nan 0.000 0.275 152 P C -0.486 176.735 177.300 -0.131 0.000 1.228 152 P CA -0.234 62.610 63.100 -0.426 0.000 0.786 152 P CB 0.996 32.576 31.700 -0.200 0.000 0.927 153 T N 3.725 118.268 114.554 -0.018 0.000 2.743 153 T HA 0.358 4.709 4.350 0.002 0.000 0.293 153 T C 0.181 174.909 174.700 0.045 0.000 0.945 153 T CA -0.405 61.711 62.100 0.026 0.000 1.030 153 T CB 0.197 69.091 68.868 0.044 0.000 0.912 153 T HN 0.393 nan 8.240 nan 0.000 0.483 154 K N 2.534 122.969 120.400 0.059 0.000 2.469 154 K HA 0.698 5.019 4.320 0.002 0.000 0.254 154 K C -3.054 173.605 176.600 0.098 0.000 0.939 154 K CA -2.070 54.255 56.287 0.064 0.000 0.812 154 K CB 0.715 33.249 32.500 0.056 0.000 1.301 154 K HN 0.211 nan 8.250 nan 0.000 0.433 155 P HA 0.182 nan 4.420 nan 0.000 0.271 155 P C -0.934 176.420 177.300 0.090 0.000 1.244 155 P CA -0.286 62.803 63.100 -0.019 0.000 0.793 155 P CB 0.155 31.803 31.700 -0.087 0.000 0.984 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.528 4.527 0.001 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574