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 1drj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDTIALVVST LNNPFFVSLK DGAQKEADKL GYNLVVLDSQ NNPAKELANV DATA SEQUENCE QDLTVRGTKI LLINPTDSDA VGNAVKMANQ ANIPVITLDR QATKGEVVSH DATA SEQUENCE IASDNVLGGK IAGDYIAKKA GEGAKVIELQ GIARTSAARE RGEGFQQAVA DATA SEQUENCE AHKFNVLASQ PADFDRIKGL NVMQNLLTAH PDVQAVFAQN DEMALGALRA DATA SEQUENCE LQTAGKSDVM VVGFDGTPDG EKAVNDGKLA ATIAQLPDQI GAKGVETADK DATA SEQUENCE VLKGEKVQAK YPVDLKLVVK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 2 D N 2.516 122.945 120.400 0.049 0.000 2.264 2 D HA 0.281 nan 4.640 nan 0.000 0.249 2 D C -0.540 175.907 176.300 0.244 0.000 1.070 2 D CA 0.237 54.340 54.000 0.172 0.000 0.912 2 D CB 1.096 42.072 40.800 0.295 0.000 1.193 2 D HN 0.109 8.448 8.370 -0.052 0.000 0.427 3 T N 3.268 117.909 114.554 0.145 0.000 2.767 3 T HA 0.630 nan 4.350 nan 0.000 0.284 3 T C -1.162 173.567 174.700 0.049 0.000 0.973 3 T CA 0.038 62.197 62.100 0.099 0.000 0.996 3 T CB 0.748 69.649 68.868 0.055 0.000 0.927 3 T HN 0.562 8.868 8.240 0.110 0.000 0.456 4 I N 6.005 126.582 120.570 0.011 0.000 2.404 4 I HA 0.721 nan 4.170 nan 0.000 0.293 4 I C -2.157 173.941 176.117 -0.031 0.000 0.992 4 I CA -1.433 59.830 61.300 -0.062 0.000 1.149 4 I CB 2.619 40.516 38.000 -0.171 0.000 1.315 4 I HN 0.996 9.126 8.210 0.046 0.107 0.446 5 A N 7.053 129.855 122.820 -0.029 0.000 2.304 5 A HA 0.832 nan 4.320 nan 0.000 0.323 5 A C -2.700 174.872 177.584 -0.020 0.000 1.195 5 A CA -1.823 50.203 52.037 -0.017 0.000 0.826 5 A CB 1.858 20.852 19.000 -0.011 0.000 1.184 5 A HN 0.617 8.745 8.150 -0.036 0.000 0.496 6 L N 5.229 126.443 121.223 -0.015 0.000 2.280 6 L HA 0.662 nan 4.340 nan 0.000 0.287 6 L C -2.038 174.824 176.870 -0.015 0.000 1.023 6 L CA -0.974 53.858 54.840 -0.012 0.000 0.819 6 L CB 2.628 44.682 42.059 -0.009 0.000 1.212 6 L HN 0.928 9.038 8.230 -0.012 0.112 0.420 7 V N 9.205 129.109 119.914 -0.017 0.000 2.259 7 V HA 0.367 nan 4.120 nan 0.000 0.267 7 V C -1.647 174.417 176.094 -0.051 0.000 1.051 7 V CA -0.988 61.294 62.300 -0.030 0.000 0.830 7 V CB -0.279 31.528 31.823 -0.026 0.000 1.080 7 V HN 0.727 8.910 8.190 -0.011 0.000 0.467 8 V N 7.797 127.667 119.914 -0.073 0.000 2.607 8 V HA 0.458 nan 4.120 nan 0.000 0.289 8 V C 0.164 176.108 176.094 -0.250 0.000 1.053 8 V CA -1.975 60.234 62.300 -0.151 0.000 0.996 8 V CB 2.746 34.509 31.823 -0.099 0.000 0.995 8 V HN -0.198 7.959 8.190 -0.056 0.000 0.476 9 S N 6.689 122.116 115.700 -0.454 0.000 2.399 9 S HA -0.159 nan 4.470 nan 0.000 0.231 9 S C -0.373 174.041 174.600 -0.311 0.000 1.022 9 S CA 3.584 61.556 58.200 -0.379 0.000 0.983 9 S CB 0.682 63.618 63.200 -0.440 0.000 0.803 9 S HN 0.231 8.423 8.310 -0.643 -0.267 0.480 10 T N -2.314 112.001 114.554 -0.398 0.000 2.977 10 T HA 0.123 nan 4.350 nan 0.000 0.345 10 T C -1.588 173.082 174.700 -0.050 0.000 1.562 10 T CA -0.085 61.922 62.100 -0.156 0.000 1.090 10 T CB 1.998 70.829 68.868 -0.062 0.000 1.383 10 T HN -0.660 7.161 8.240 -0.671 0.017 0.484 11 L N 2.996 124.229 121.223 0.017 0.000 2.640 11 L HA 0.298 nan 4.340 nan 0.000 0.230 11 L C 0.437 177.362 176.870 0.092 0.000 1.123 11 L CA -0.362 54.521 54.840 0.071 0.000 0.900 11 L CB 0.665 42.748 42.059 0.039 0.000 1.146 11 L HN 0.272 8.659 8.230 -0.000 -0.158 0.484 12 N N 2.386 121.139 118.700 0.088 0.000 2.843 12 N HA -0.072 nan 4.740 nan 0.000 0.284 12 N C -1.958 173.631 175.510 0.132 0.000 1.274 12 N CA -0.352 52.752 53.050 0.089 0.000 1.045 12 N CB -1.384 37.142 38.487 0.065 0.000 1.370 12 N HN -0.623 7.745 8.380 0.068 0.053 0.525 13 N N -0.450 118.355 118.700 0.176 0.000 2.648 13 N HA 0.254 nan 4.740 nan 0.000 0.272 13 N C -2.398 173.217 175.510 0.175 0.000 1.118 13 N CA -1.704 51.467 53.050 0.202 0.000 0.973 13 N CB 1.726 40.416 38.487 0.338 0.000 1.565 13 N HN -0.705 7.672 8.380 0.171 0.106 0.542 14 P HA -0.275 nan 4.420 nan 0.000 0.217 14 P C 0.630 177.954 177.300 0.040 0.000 1.151 14 P CA 2.271 65.410 63.100 0.065 0.000 0.849 14 P CB 0.187 31.918 31.700 0.052 0.000 0.787 15 F N -1.335 118.533 119.950 -0.137 0.000 2.069 15 F HA -0.393 nan 4.527 nan 0.000 0.298 15 F C 1.218 176.842 175.800 -0.292 0.000 1.113 15 F CA 4.065 61.895 58.000 -0.283 0.000 1.214 15 F CB 0.132 38.832 39.000 -0.500 0.000 0.978 15 F HN -0.568 8.036 8.300 0.150 -0.215 0.474 16 F N -3.029 116.957 119.950 0.059 0.000 2.365 16 F HA -0.253 nan 4.527 nan 0.000 0.300 16 F C 2.326 178.076 175.800 -0.083 0.000 1.090 16 F CA 3.576 61.551 58.000 -0.042 0.000 1.408 16 F CB -0.981 38.061 39.000 0.069 0.000 1.060 16 F HN -0.643 7.695 8.300 0.064 0.000 0.534 17 V N 0.098 120.064 119.914 0.088 0.000 2.548 17 V HA -0.461 nan 4.120 nan 0.000 0.249 17 V C 1.866 177.935 176.094 -0.043 0.000 1.055 17 V CA 4.022 66.341 62.300 0.031 0.000 1.065 17 V CB -1.214 30.628 31.823 0.032 0.000 0.681 17 V HN -0.285 7.849 8.190 0.101 0.116 0.462 18 S N 0.255 115.880 115.700 -0.125 0.000 2.395 18 S HA -0.181 nan 4.470 nan 0.000 0.225 18 S C 1.719 176.188 174.600 -0.219 0.000 1.027 18 S CA 3.926 62.022 58.200 -0.174 0.000 0.965 18 S CB -0.199 62.865 63.200 -0.226 0.000 0.812 18 S HN -0.366 7.740 8.310 -0.146 0.117 0.482 19 L N 1.800 122.830 121.223 -0.321 0.000 2.046 19 L HA -0.305 nan 4.340 nan 0.000 0.208 19 L C 0.904 177.715 176.870 -0.098 0.000 1.077 19 L CA 3.392 58.076 54.840 -0.260 0.000 0.747 19 L CB -0.093 41.799 42.059 -0.279 0.000 0.896 19 L HN 0.260 8.243 8.230 -0.411 0.000 0.432 20 K N -1.532 118.842 120.400 -0.045 0.000 2.167 20 K HA -0.300 nan 4.320 nan 0.000 0.203 20 K C 2.085 178.669 176.600 -0.027 0.000 1.052 20 K CA 2.987 59.266 56.287 -0.015 0.000 0.956 20 K CB -0.651 31.857 32.500 0.013 0.000 0.735 20 K HN -0.494 7.723 8.250 -0.039 0.009 0.451 21 D N -0.758 119.618 120.400 -0.041 0.000 2.178 21 D HA -0.147 nan 4.640 nan 0.000 0.202 21 D C 2.443 178.718 176.300 -0.042 0.000 0.974 21 D CA 3.158 57.135 54.000 -0.037 0.000 0.841 21 D CB -0.287 40.488 40.800 -0.042 0.000 0.953 21 D HN -0.387 7.865 8.370 -0.054 0.086 0.478 22 G N -1.161 107.602 108.800 -0.061 0.000 2.394 22 G HA2 -0.220 nan 3.960 nan 0.000 0.214 22 G HA3 -0.220 nan 3.960 nan 0.000 0.214 22 G C 0.556 175.430 174.900 -0.043 0.000 1.176 22 G CA 1.711 46.776 45.100 -0.058 0.000 0.786 22 G HN -0.190 8.037 8.290 -0.079 0.015 0.533 23 A N 1.868 124.663 122.820 -0.041 0.000 1.865 23 A HA -0.356 nan 4.320 nan 0.000 0.217 23 A C 1.751 179.326 177.584 -0.016 0.000 1.191 23 A CA 3.062 55.081 52.037 -0.031 0.000 0.623 23 A CB -0.817 18.167 19.000 -0.027 0.000 0.826 23 A HN -0.377 7.744 8.150 -0.048 0.000 0.444 24 Q N -1.284 118.509 119.800 -0.012 0.000 2.045 24 Q HA -0.368 nan 4.340 nan 0.000 0.206 24 Q C 2.120 178.122 176.000 0.003 0.000 0.991 24 Q CA 3.187 58.989 55.803 -0.000 0.000 0.851 24 Q CB -0.433 28.303 28.738 -0.003 0.000 0.911 24 Q HN -0.173 8.088 8.270 -0.017 0.000 0.418 25 K N -1.320 119.076 120.400 -0.007 0.000 2.063 25 K HA -0.421 nan 4.320 nan 0.000 0.208 25 K C 2.452 179.053 176.600 0.002 0.000 1.048 25 K CA 3.356 59.639 56.287 -0.005 0.000 0.928 25 K CB -0.133 32.358 32.500 -0.016 0.000 0.713 25 K HN -0.600 7.642 8.250 -0.015 0.000 0.442 26 E N -1.202 118.998 120.200 -0.000 0.000 2.072 26 E HA -0.243 nan 4.350 nan 0.000 0.190 26 E C 2.062 178.689 176.600 0.045 0.000 0.982 26 E CA 2.542 58.948 56.400 0.010 0.000 0.803 26 E CB -0.259 29.435 29.700 -0.009 0.000 0.755 26 E HN -0.431 7.923 8.360 -0.010 0.000 0.453 27 A N -0.562 122.290 122.820 0.052 0.000 1.908 27 A HA -0.354 nan 4.320 nan 0.000 0.218 27 A C 2.284 179.935 177.584 0.111 0.000 1.181 27 A CA 3.258 55.367 52.037 0.119 0.000 0.627 27 A CB -0.741 18.312 19.000 0.088 0.000 0.818 27 A HN 0.248 8.413 8.150 0.025 0.000 0.445 28 D N -2.019 118.415 120.400 0.057 0.000 2.123 28 D HA -0.279 nan 4.640 nan 0.000 0.196 28 D C 2.566 178.880 176.300 0.024 0.000 0.992 28 D CA 3.423 57.443 54.000 0.034 0.000 0.833 28 D CB -0.125 40.685 40.800 0.017 0.000 0.954 28 D HN -0.043 8.347 8.370 0.042 0.006 0.455 29 K N -0.834 119.581 120.400 0.026 0.000 2.025 29 K HA -0.188 nan 4.320 nan 0.000 0.207 29 K C 1.684 178.293 176.600 0.015 0.000 1.049 29 K CA 2.434 58.730 56.287 0.015 0.000 0.933 29 K CB 0.287 32.795 32.500 0.013 0.000 0.714 29 K HN -0.813 7.375 8.250 0.030 0.080 0.438 30 L N -4.423 116.832 121.223 0.054 0.000 2.549 30 L HA -0.155 nan 4.340 nan 0.000 0.229 30 L C 0.641 177.458 176.870 -0.088 0.000 1.158 30 L CA 0.696 55.567 54.840 0.052 0.000 0.842 30 L CB 0.117 42.319 42.059 0.239 0.000 0.952 30 L HN -0.190 8.090 8.230 0.082 0.000 0.452 31 G N -4.536 104.230 108.800 -0.057 0.000 2.175 31 G HA2 -0.347 nan 3.960 nan 0.000 0.244 31 G HA3 -0.347 nan 3.960 nan 0.000 0.244 31 G C -0.030 174.779 174.900 -0.151 0.000 0.982 31 G CA -0.057 44.966 45.100 -0.128 0.000 0.641 31 G HN -0.452 7.661 8.290 0.010 0.183 0.527 32 Y N -0.350 119.946 120.300 -0.007 0.000 2.296 32 Y HA -0.103 nan 4.550 nan 0.000 0.343 32 Y C -0.429 175.467 175.900 -0.005 0.000 1.292 32 Y CA 0.723 58.820 58.100 -0.005 0.000 1.490 32 Y CB 0.837 39.294 38.460 -0.005 0.000 1.359 32 Y HN -0.684 7.605 8.280 0.120 0.062 0.599 33 N N 1.213 120.037 118.700 0.207 0.000 2.446 33 N HA 0.132 nan 4.740 nan 0.000 0.265 33 N C -2.117 173.446 175.510 0.088 0.000 0.975 33 N CA -0.726 52.388 53.050 0.106 0.000 0.928 33 N CB 2.188 40.719 38.487 0.072 0.000 1.160 33 N HN 0.388 8.938 8.380 0.283 0.000 0.495 34 L N 5.426 126.683 121.223 0.057 0.000 2.272 34 L HA 0.459 nan 4.340 nan 0.000 0.289 34 L C -1.419 175.462 176.870 0.017 0.000 1.032 34 L CA -0.787 54.070 54.840 0.029 0.000 0.810 34 L CB 1.516 43.587 42.059 0.020 0.000 1.205 34 L HN 0.197 8.459 8.230 0.054 0.000 0.422 35 V N 9.638 129.557 119.914 0.010 0.000 2.394 35 V HA 0.235 nan 4.120 nan 0.000 0.282 35 V C -1.365 174.729 176.094 -0.001 0.000 1.031 35 V CA -0.672 61.631 62.300 0.006 0.000 0.881 35 V CB 1.166 32.992 31.823 0.005 0.000 0.982 35 V HN 0.832 9.026 8.190 0.007 0.000 0.451 36 V N 7.122 127.035 119.914 -0.001 0.000 2.435 36 V HA 0.737 nan 4.120 nan 0.000 0.290 36 V C -0.685 175.405 176.094 -0.008 0.000 1.030 36 V CA -1.295 61.003 62.300 -0.005 0.000 0.881 36 V CB 0.278 32.100 31.823 -0.002 0.000 0.983 36 V HN 0.314 8.505 8.190 0.001 0.000 0.445 37 L N 7.096 128.311 121.223 -0.014 0.000 2.381 37 L HA 0.393 nan 4.340 nan 0.000 0.274 37 L C -1.633 175.220 176.870 -0.029 0.000 0.988 37 L CA -1.055 53.774 54.840 -0.017 0.000 0.824 37 L CB 3.479 45.529 42.059 -0.016 0.000 1.263 37 L HN 0.801 9.021 8.230 -0.016 0.000 0.410 38 D N 2.667 123.050 120.400 -0.028 0.000 2.280 38 D HA 0.083 nan 4.640 nan 0.000 0.243 38 D C -0.253 176.023 176.300 -0.041 0.000 1.129 38 D CA -0.302 53.675 54.000 -0.040 0.000 0.848 38 D CB 0.449 41.233 40.800 -0.026 0.000 1.107 38 D HN 0.174 8.532 8.370 -0.019 0.000 0.471 39 S N 5.144 120.808 115.700 -0.059 0.000 2.528 39 S HA -0.004 nan 4.470 nan 0.000 0.219 39 S C -0.006 174.568 174.600 -0.043 0.000 0.985 39 S CA 0.801 58.971 58.200 -0.049 0.000 0.914 39 S CB 0.778 63.943 63.200 -0.059 0.000 0.776 39 S HN -0.041 8.220 8.310 -0.083 0.000 0.526 40 Q N -1.126 118.646 119.800 -0.048 0.000 2.451 40 Q HA -0.372 nan 4.340 nan 0.000 0.305 40 Q C -0.625 175.360 176.000 -0.025 0.000 1.345 40 Q CA 1.050 56.834 55.803 -0.031 0.000 0.854 40 Q CB -2.415 26.313 28.738 -0.017 0.000 1.162 40 Q HN 0.255 8.724 8.270 -0.062 -0.236 0.440 41 N N -7.301 111.376 118.700 -0.039 0.000 2.713 41 N HA -0.354 nan 4.740 nan 0.000 0.251 41 N C -1.228 174.273 175.510 -0.015 0.000 1.117 41 N CA 1.990 55.027 53.050 -0.021 0.000 0.770 41 N CB -0.705 37.785 38.487 0.004 0.000 1.137 41 N HN 0.470 8.797 8.380 -0.065 0.013 0.566 42 N N -0.225 118.463 118.700 -0.021 0.000 2.476 42 N HA 0.474 nan 4.740 nan 0.000 0.257 42 N C -1.683 173.816 175.510 -0.018 0.000 0.970 42 N CA -2.827 50.214 53.050 -0.016 0.000 0.938 42 N CB 0.928 39.407 38.487 -0.014 0.000 1.144 42 N HN -0.512 7.682 8.380 -0.028 0.169 0.500 43 P HA -0.220 nan 4.420 nan 0.000 0.216 43 P C 0.134 177.426 177.300 -0.014 0.000 1.150 43 P CA 2.539 65.630 63.100 -0.014 0.000 0.843 43 P CB 0.303 31.996 31.700 -0.011 0.000 0.787 44 A N -4.134 118.679 122.820 -0.012 0.000 1.968 44 A HA -0.173 nan 4.320 nan 0.000 0.217 44 A C 2.016 179.593 177.584 -0.012 0.000 1.169 44 A CA 2.940 54.971 52.037 -0.011 0.000 0.638 44 A CB -0.557 18.438 19.000 -0.009 0.000 0.812 44 A HN -0.282 8.060 8.150 -0.012 -0.199 0.446 45 K N -1.099 119.293 120.400 -0.014 0.000 2.167 45 K HA -0.248 nan 4.320 nan 0.000 0.203 45 K C 1.775 178.365 176.600 -0.018 0.000 1.052 45 K CA 2.739 59.017 56.287 -0.015 0.000 0.956 45 K CB -0.088 32.403 32.500 -0.016 0.000 0.735 45 K HN -0.584 7.698 8.250 -0.014 -0.040 0.451 46 E N 0.376 120.563 120.200 -0.021 0.000 2.031 46 E HA -0.330 nan 4.350 nan 0.000 0.193 46 E C 2.040 178.629 176.600 -0.018 0.000 0.994 46 E CA 3.076 59.462 56.400 -0.023 0.000 0.800 46 E CB -0.039 29.645 29.700 -0.026 0.000 0.752 46 E HN -0.249 8.008 8.360 -0.021 0.091 0.447 47 L N -0.821 120.393 121.223 -0.014 0.000 2.042 47 L HA -0.343 nan 4.340 nan 0.000 0.210 47 L C 1.542 178.406 176.870 -0.010 0.000 1.076 47 L CA 3.186 58.020 54.840 -0.011 0.000 0.749 47 L CB -0.347 41.706 42.059 -0.010 0.000 0.893 47 L HN -0.192 8.029 8.230 -0.015 0.000 0.432 48 A N -3.390 119.424 122.820 -0.010 0.000 2.015 48 A HA -0.295 nan 4.320 nan 0.000 0.219 48 A C 1.913 179.492 177.584 -0.009 0.000 1.163 48 A CA 3.095 55.127 52.037 -0.009 0.000 0.646 48 A CB -0.927 18.068 19.000 -0.008 0.000 0.806 48 A HN -0.179 7.959 8.150 -0.011 0.005 0.448 49 N N -1.176 117.517 118.700 -0.011 0.000 2.216 49 N HA -0.157 nan 4.740 nan 0.000 0.183 49 N C 2.279 177.783 175.510 -0.010 0.000 1.017 49 N CA 2.419 55.462 53.050 -0.012 0.000 0.861 49 N CB -0.100 38.377 38.487 -0.016 0.000 0.986 49 N HN -0.502 7.719 8.380 -0.013 0.151 0.428 50 V N 1.078 120.987 119.914 -0.010 0.000 2.358 50 V HA -0.395 nan 4.120 nan 0.000 0.246 50 V C 1.836 177.927 176.094 -0.005 0.000 1.047 50 V CA 4.208 66.503 62.300 -0.008 0.000 1.035 50 V CB -0.793 31.025 31.823 -0.008 0.000 0.658 50 V HN -0.265 7.918 8.190 -0.011 0.000 0.452 51 Q N -1.532 118.265 119.800 -0.005 0.000 2.124 51 Q HA -0.415 nan 4.340 nan 0.000 0.202 51 Q C 2.810 178.808 176.000 -0.003 0.000 0.977 51 Q CA 3.168 58.969 55.803 -0.004 0.000 0.850 51 Q CB -0.389 28.347 28.738 -0.004 0.000 0.901 51 Q HN -0.235 8.031 8.270 -0.006 0.000 0.429 52 D N 0.413 120.811 120.400 -0.003 0.000 2.144 52 D HA -0.199 nan 4.640 nan 0.000 0.200 52 D C 2.282 178.581 176.300 -0.001 0.000 0.978 52 D CA 2.920 56.919 54.000 -0.002 0.000 0.833 52 D CB 0.032 40.830 40.800 -0.003 0.000 0.961 52 D HN -0.636 7.718 8.370 -0.005 0.013 0.470 53 L N -2.215 119.006 121.223 -0.002 0.000 2.109 53 L HA -0.177 nan 4.340 nan 0.000 0.207 53 L C 2.332 179.203 176.870 0.001 0.000 1.086 53 L CA 2.328 57.168 54.840 -0.001 0.000 0.760 53 L CB 0.026 42.084 42.059 -0.003 0.000 0.910 53 L HN -0.574 7.534 8.230 -0.003 0.120 0.437 54 T N -2.863 111.691 114.554 0.000 0.000 2.849 54 T HA -0.224 nan 4.350 nan 0.000 0.270 54 T C 1.560 176.262 174.700 0.003 0.000 1.066 54 T CA 3.374 65.475 62.100 0.002 0.000 1.130 54 T CB -0.393 68.476 68.868 0.001 0.000 0.864 54 T HN -0.242 7.998 8.240 -0.001 0.000 0.481 55 V N -6.880 113.036 119.914 0.003 0.000 3.596 55 V HA 0.316 nan 4.120 nan 0.000 0.289 55 V C 0.496 176.593 176.094 0.005 0.000 1.336 55 V CA 0.783 63.085 62.300 0.004 0.000 1.137 55 V CB -1.349 30.476 31.823 0.003 0.000 0.966 55 V HN -0.431 7.733 8.190 0.002 0.028 0.428 56 R N -0.064 120.440 120.500 0.006 0.000 2.362 56 R HA 0.160 nan 4.340 nan 0.000 0.227 56 R C 0.441 176.748 176.300 0.011 0.000 0.905 56 R CA -0.528 55.576 56.100 0.007 0.000 1.067 56 R CB 0.468 30.772 30.300 0.006 0.000 1.078 56 R HN -0.306 7.769 8.270 0.005 0.198 0.516 57 G N 0.767 109.573 108.800 0.011 0.000 2.212 57 G HA2 -0.236 nan 3.960 nan 0.000 0.255 57 G HA3 -0.236 nan 3.960 nan 0.000 0.255 57 G C -0.152 174.760 174.900 0.019 0.000 1.062 57 G CA 0.134 45.243 45.100 0.016 0.000 0.815 57 G HN -0.293 7.945 8.290 0.009 0.058 0.497 58 T N 0.892 115.454 114.554 0.014 0.000 2.752 58 T HA -0.042 nan 4.350 nan 0.000 0.295 58 T C 0.472 175.179 174.700 0.011 0.000 0.923 58 T CA 0.715 62.822 62.100 0.012 0.000 1.112 58 T CB 0.283 69.153 68.868 0.004 0.000 0.884 58 T HN -0.580 7.666 8.240 0.010 0.000 0.525 59 K N 6.492 126.902 120.400 0.017 0.000 2.031 59 K HA -0.019 nan 4.320 nan 0.000 0.205 59 K C 0.155 176.752 176.600 -0.005 0.000 1.049 59 K CA 1.261 57.558 56.287 0.017 0.000 0.939 59 K CB 0.848 33.375 32.500 0.045 0.000 0.717 59 K HN 0.635 8.899 8.250 0.023 0.000 0.438 60 I N -3.110 117.442 120.570 -0.030 0.000 2.647 60 I HA 0.203 nan 4.170 nan 0.000 0.295 60 I C -2.092 174.003 176.117 -0.036 0.000 1.078 60 I CA -2.160 59.115 61.300 -0.041 0.000 1.048 60 I CB 3.742 41.693 38.000 -0.082 0.000 1.239 60 I HN -0.873 7.316 8.210 -0.035 0.000 0.421 61 L N 6.347 127.557 121.223 -0.021 0.000 2.264 61 L HA 0.582 nan 4.340 nan 0.000 0.287 61 L C -2.296 174.568 176.870 -0.010 0.000 1.039 61 L CA -1.504 53.327 54.840 -0.015 0.000 0.829 61 L CB 1.179 43.234 42.059 -0.007 0.000 1.211 61 L HN 0.738 8.959 8.230 -0.015 0.000 0.427 62 L N 7.909 129.123 121.223 -0.015 0.000 2.283 62 L HA 0.436 nan 4.340 nan 0.000 0.287 62 L C -1.669 175.207 176.870 0.010 0.000 1.073 62 L CA -0.277 54.563 54.840 -0.000 0.000 0.822 62 L CB -0.196 41.855 42.059 -0.012 0.000 1.186 62 L HN 0.637 8.852 8.230 -0.025 0.000 0.436 63 I N 4.350 124.935 120.570 0.025 0.000 2.498 63 I HA 0.468 nan 4.170 nan 0.000 0.290 63 I C -2.688 173.455 176.117 0.042 0.000 1.032 63 I CA -2.037 59.274 61.300 0.019 0.000 1.073 63 I CB 3.653 41.657 38.000 0.006 0.000 1.251 63 I HN 0.840 9.072 8.210 0.037 0.000 0.426 64 N N 9.230 127.946 118.700 0.025 0.000 2.621 64 N HA 0.306 nan 4.740 nan 0.000 0.237 64 N C -2.181 173.323 175.510 -0.010 0.000 0.997 64 N CA -3.069 50.009 53.050 0.047 0.000 0.918 64 N CB 1.131 39.652 38.487 0.057 0.000 1.122 64 N HN 0.275 8.652 8.380 -0.005 0.000 0.510 65 P HA -0.059 nan 4.420 nan 0.000 0.265 65 P C 0.300 177.596 177.300 -0.006 0.000 1.187 65 P CA 0.042 63.141 63.100 -0.001 0.000 0.766 65 P CB 0.658 32.362 31.700 0.007 0.000 0.820 66 T N -2.726 111.817 114.554 -0.019 0.000 3.014 66 T HA -0.200 nan 4.350 nan 0.000 0.263 66 T C -0.615 174.094 174.700 0.015 0.000 1.078 66 T CA 1.007 63.100 62.100 -0.012 0.000 1.135 66 T CB 0.328 69.182 68.868 -0.024 0.000 0.895 66 T HN 0.278 8.934 8.240 -0.022 -0.430 0.480 67 D N -0.559 119.847 120.400 0.010 0.000 2.891 67 D HA 0.122 nan 4.640 nan 0.000 0.224 67 D C -0.638 175.666 176.300 0.006 0.000 1.321 67 D CA -0.336 53.670 54.000 0.012 0.000 0.929 67 D CB 2.580 43.381 40.800 0.001 0.000 1.551 67 D HN -0.709 7.628 8.370 0.002 0.034 0.574 68 S N 5.095 120.802 115.700 0.011 0.000 2.474 68 S HA -0.221 nan 4.470 nan 0.000 0.235 68 S C 0.885 175.479 174.600 -0.010 0.000 0.997 68 S CA 3.147 61.346 58.200 -0.002 0.000 0.949 68 S CB 0.308 63.511 63.200 0.004 0.000 0.766 68 S HN 0.340 8.662 8.310 0.021 0.000 0.517 69 D N -0.278 120.118 120.400 -0.006 0.000 2.389 69 D HA 0.156 nan 4.640 nan 0.000 0.206 69 D C 0.286 176.580 176.300 -0.009 0.000 1.055 69 D CA 1.068 55.062 54.000 -0.009 0.000 0.856 69 D CB 0.135 40.931 40.800 -0.007 0.000 0.957 69 D HN -0.086 8.503 8.370 -0.002 -0.221 0.509 70 A N -1.233 121.582 122.820 -0.008 0.000 2.197 70 A HA 0.144 nan 4.320 nan 0.000 0.210 70 A C 1.421 178.999 177.584 -0.010 0.000 1.180 70 A CA 1.157 53.189 52.037 -0.009 0.000 0.846 70 A CB 0.815 19.810 19.000 -0.008 0.000 0.884 70 A HN -0.544 7.644 8.150 -0.007 -0.042 0.487 71 V N 0.095 120.002 119.914 -0.011 0.000 3.305 71 V HA -0.229 nan 4.120 nan 0.000 0.269 71 V C 0.731 176.817 176.094 -0.014 0.000 1.157 71 V CA 1.347 63.640 62.300 -0.013 0.000 1.157 71 V CB -0.666 31.149 31.823 -0.014 0.000 0.772 71 V HN -0.187 7.997 8.190 -0.011 0.000 0.498 72 G N -0.300 108.492 108.800 -0.014 0.000 2.469 72 G HA2 -0.486 nan 3.960 nan 0.000 0.219 72 G HA3 -0.486 nan 3.960 nan 0.000 0.219 72 G C 0.865 175.758 174.900 -0.010 0.000 1.150 72 G CA 2.677 47.769 45.100 -0.013 0.000 0.763 72 G HN 0.535 8.747 8.290 -0.013 0.070 0.561 73 N N 1.085 119.780 118.700 -0.009 0.000 2.188 73 N HA -0.236 nan 4.740 nan 0.000 0.184 73 N C 1.931 177.436 175.510 -0.008 0.000 1.018 73 N CA 2.955 56.000 53.050 -0.008 0.000 0.858 73 N CB -0.452 38.031 38.487 -0.007 0.000 0.989 73 N HN -0.589 7.777 8.380 -0.010 0.009 0.426 74 A N -0.189 122.626 122.820 -0.009 0.000 1.968 74 A HA -0.068 nan 4.320 nan 0.000 0.217 74 A C 2.047 179.627 177.584 -0.008 0.000 1.169 74 A CA 2.590 54.621 52.037 -0.009 0.000 0.638 74 A CB -0.583 18.411 19.000 -0.010 0.000 0.812 74 A HN -0.636 7.508 8.150 -0.010 0.000 0.446 75 V N -0.640 119.269 119.914 -0.009 0.000 2.379 75 V HA -0.454 nan 4.120 nan 0.000 0.245 75 V C 2.151 178.242 176.094 -0.006 0.000 1.044 75 V CA 4.477 66.772 62.300 -0.008 0.000 1.036 75 V CB -0.830 30.986 31.823 -0.011 0.000 0.664 75 V HN -0.044 8.139 8.190 -0.010 0.000 0.453 76 K N -1.525 118.872 120.400 -0.006 0.000 2.283 76 K HA -0.282 nan 4.320 nan 0.000 0.202 76 K C 2.446 179.044 176.600 -0.003 0.000 1.048 76 K CA 2.973 59.257 56.287 -0.004 0.000 0.948 76 K CB -0.399 32.099 32.500 -0.005 0.000 0.742 76 K HN -0.277 7.969 8.250 -0.007 0.000 0.458 77 M N -1.021 118.577 119.600 -0.004 0.000 2.086 77 M HA -0.265 nan 4.480 nan 0.000 0.261 77 M C 2.064 178.363 176.300 -0.002 0.000 1.067 77 M CA 2.289 57.588 55.300 -0.003 0.000 1.116 77 M CB -1.041 31.557 32.600 -0.004 0.000 1.348 77 M HN -0.592 7.566 8.290 -0.005 0.130 0.407 78 A N -1.515 121.304 122.820 -0.002 0.000 1.972 78 A HA -0.362 nan 4.320 nan 0.000 0.219 78 A C 1.809 179.394 177.584 0.001 0.000 1.169 78 A CA 2.982 55.019 52.037 -0.001 0.000 0.635 78 A CB -1.029 17.970 19.000 -0.002 0.000 0.810 78 A HN -0.282 7.866 8.150 -0.003 0.000 0.446 79 N N -1.426 117.274 118.700 0.000 0.000 2.058 79 N HA -0.381 nan 4.740 nan 0.000 0.191 79 N C 2.703 178.214 175.510 0.002 0.000 1.037 79 N CA 3.116 56.167 53.050 0.001 0.000 0.848 79 N CB -0.091 38.396 38.487 0.000 0.000 1.021 79 N HN -0.221 8.048 8.380 -0.001 0.110 0.422 80 Q N 0.877 120.677 119.800 0.001 0.000 2.181 80 Q HA -0.229 nan 4.340 nan 0.000 0.205 80 Q C 1.007 177.008 176.000 0.002 0.000 0.980 80 Q CA 2.551 58.355 55.803 0.001 0.000 0.862 80 Q CB 0.024 28.762 28.738 0.000 0.000 0.905 80 Q HN -0.173 8.097 8.270 -0.000 0.000 0.429 81 A N -3.535 119.287 122.820 0.002 0.000 2.251 81 A HA 0.014 nan 4.320 nan 0.000 0.209 81 A C -0.951 176.636 177.584 0.004 0.000 1.187 81 A CA -0.071 51.968 52.037 0.003 0.000 0.823 81 A CB 0.289 19.291 19.000 0.002 0.000 0.846 81 A HN -0.470 7.563 8.150 0.001 0.118 0.486 82 N N -3.597 115.106 118.700 0.005 0.000 2.758 82 N HA -0.374 nan 4.740 nan 0.000 0.248 82 N C -0.955 174.559 175.510 0.007 0.000 1.076 82 N CA 1.476 54.529 53.050 0.006 0.000 0.696 82 N CB -1.822 36.670 38.487 0.007 0.000 0.979 82 N HN -0.166 8.003 8.380 0.004 0.213 0.550 83 I N 0.049 120.622 120.570 0.005 0.000 2.382 83 I HA 0.193 nan 4.170 nan 0.000 0.285 83 I C -2.176 173.943 176.117 0.003 0.000 1.007 83 I CA -2.751 58.551 61.300 0.004 0.000 1.142 83 I CB 1.090 39.091 38.000 0.002 0.000 1.289 83 I HN -0.157 8.055 8.210 0.004 0.000 0.453 84 P HA -0.037 nan 4.420 nan 0.000 0.266 84 P C -1.945 175.357 177.300 0.005 0.000 1.195 84 P CA -0.025 63.078 63.100 0.006 0.000 0.768 84 P CB 0.432 32.137 31.700 0.007 0.000 0.838 85 V N 2.685 122.606 119.914 0.011 0.000 2.448 85 V HA 0.657 nan 4.120 nan 0.000 0.295 85 V C -0.944 175.167 176.094 0.029 0.000 1.025 85 V CA -0.807 61.501 62.300 0.013 0.000 0.859 85 V CB 1.874 33.702 31.823 0.008 0.000 0.988 85 V HN 0.249 8.447 8.190 0.013 0.000 0.431 86 I N 7.868 128.459 120.570 0.036 0.000 2.410 86 I HA 0.552 nan 4.170 nan 0.000 0.286 86 I C -1.355 174.814 176.117 0.087 0.000 1.009 86 I CA -1.198 60.143 61.300 0.069 0.000 1.111 86 I CB 2.881 40.918 38.000 0.061 0.000 1.262 86 I HN 0.891 9.116 8.210 0.024 0.000 0.443 87 T N 5.580 120.212 114.554 0.129 0.000 2.856 87 T HA 0.570 nan 4.350 nan 0.000 0.292 87 T C -1.156 173.724 174.700 0.299 0.000 0.980 87 T CA -2.022 60.172 62.100 0.157 0.000 1.091 87 T CB 0.550 69.444 68.868 0.043 0.000 0.936 87 T HN 0.154 8.477 8.240 0.137 0.000 0.503 88 L N 4.084 125.444 121.223 0.229 0.000 2.341 88 L HA 0.432 nan 4.340 nan 0.000 0.278 88 L C 0.591 177.628 176.870 0.278 0.000 1.005 88 L CA -0.816 54.155 54.840 0.219 0.000 0.818 88 L CB 1.754 43.901 42.059 0.147 0.000 1.259 88 L HN 0.104 8.333 8.230 0.171 0.104 0.418 89 D N 2.705 123.253 120.400 0.247 0.000 3.177 89 D HA -0.482 nan 4.640 nan 0.000 0.179 89 D C -1.370 175.114 176.300 0.306 0.000 1.613 89 D CA 3.386 57.544 54.000 0.264 0.000 2.105 89 D CB -0.023 40.998 40.800 0.369 0.000 1.351 89 D HN 0.758 9.210 8.370 0.138 0.000 0.417 90 R N -1.281 119.423 120.500 0.339 0.000 2.686 90 R HA 0.309 nan 4.340 nan 0.000 0.286 90 R C -1.415 174.951 176.300 0.109 0.000 0.969 90 R CA -1.236 55.005 56.100 0.235 0.000 0.898 90 R CB 2.316 32.709 30.300 0.154 0.000 1.183 90 R HN -0.180 8.184 8.270 0.322 0.099 0.456 91 Q N 0.851 120.587 119.800 -0.106 0.000 2.212 91 Q HA 0.088 nan 4.340 nan 0.000 0.238 91 Q C -1.396 174.487 176.000 -0.194 0.000 0.955 91 Q CA -1.356 54.164 55.803 -0.472 0.000 0.906 91 Q CB 1.613 29.997 28.738 -0.589 0.000 1.215 91 Q HN -0.123 8.159 8.270 0.020 0.000 0.478 92 A N -1.453 121.253 122.820 -0.189 0.000 2.305 92 A HA 0.265 nan 4.320 nan 0.000 0.322 92 A C -0.115 177.423 177.584 -0.076 0.000 1.187 92 A CA -0.800 51.182 52.037 -0.093 0.000 0.825 92 A CB 1.184 20.143 19.000 -0.069 0.000 1.164 92 A HN 0.100 8.092 8.150 -0.264 0.000 0.498 93 T N 1.760 116.287 114.554 -0.046 0.000 3.043 93 T HA -0.107 nan 4.350 nan 0.000 0.263 93 T C 0.244 174.929 174.700 -0.026 0.000 1.094 93 T CA 1.762 63.843 62.100 -0.032 0.000 1.127 93 T CB 0.293 69.149 68.868 -0.020 0.000 0.905 93 T HN 0.468 8.686 8.240 -0.037 0.000 0.490 94 K N -1.178 119.207 120.400 -0.025 0.000 2.495 94 K HA 0.244 nan 4.320 nan 0.000 0.268 94 K C -1.660 174.929 176.600 -0.019 0.000 1.008 94 K CA -0.767 55.509 56.287 -0.019 0.000 0.882 94 K CB 3.175 35.667 32.500 -0.013 0.000 1.443 94 K HN -0.306 7.894 8.250 -0.028 0.033 0.447 95 G N -0.547 108.245 108.800 -0.014 0.000 2.699 95 G HA2 -0.242 nan 3.960 nan 0.000 0.686 95 G HA3 -0.242 nan 3.960 nan 0.000 0.686 95 G C -1.764 173.130 174.900 -0.010 0.000 1.301 95 G CA -0.631 44.463 45.100 -0.011 0.000 0.816 95 G HN -0.035 8.248 8.290 -0.011 0.000 0.595 96 E N 0.788 120.985 120.200 -0.006 0.000 2.089 96 E HA 0.143 nan 4.350 nan 0.000 0.284 96 E C -0.658 175.942 176.600 0.000 0.000 1.023 96 E CA -0.507 55.891 56.400 -0.002 0.000 0.819 96 E CB 0.698 30.398 29.700 0.001 0.000 1.076 96 E HN -0.027 8.680 8.360 -0.005 -0.349 0.396 97 V N 5.651 125.566 119.914 0.000 0.000 2.435 97 V HA 0.219 nan 4.120 nan 0.000 0.290 97 V C 0.020 176.128 176.094 0.023 0.000 1.030 97 V CA -0.660 61.646 62.300 0.009 0.000 0.881 97 V CB 1.473 33.295 31.823 -0.002 0.000 0.983 97 V HN 0.284 8.473 8.190 -0.003 0.000 0.445 98 V N 6.228 126.163 119.914 0.034 0.000 2.407 98 V HA -0.038 nan 4.120 nan 0.000 0.245 98 V C -0.403 175.728 176.094 0.061 0.000 1.041 98 V CA 2.005 64.330 62.300 0.042 0.000 1.040 98 V CB 0.448 32.297 31.823 0.043 0.000 0.671 98 V HN 0.919 9.023 8.190 0.033 0.105 0.455 99 S N -3.515 112.240 115.700 0.092 0.000 2.537 99 S HA 0.139 nan 4.470 nan 0.000 0.271 99 S C -2.800 171.923 174.600 0.205 0.000 1.148 99 S CA -0.204 58.076 58.200 0.133 0.000 0.868 99 S CB 2.069 65.384 63.200 0.191 0.000 1.115 99 S HN -0.749 7.614 8.310 0.088 0.000 0.461 100 H N 5.199 124.314 119.070 0.075 0.000 2.727 100 H HA 0.491 nan 4.556 nan 0.000 0.330 100 H C -1.791 173.613 175.328 0.127 0.000 0.986 100 H CA -1.338 54.760 56.048 0.084 0.000 1.251 100 H CB 1.971 31.764 29.762 0.051 0.000 1.493 100 H HN 0.054 8.334 8.280 0.184 0.111 0.515 101 I N 8.282 128.808 120.570 -0.073 0.000 2.330 101 I HA 0.414 nan 4.170 nan 0.000 0.286 101 I C -2.193 173.798 176.117 -0.211 0.000 1.025 101 I CA -0.611 60.650 61.300 -0.064 0.000 1.197 101 I CB 0.021 38.054 38.000 0.054 0.000 1.358 101 I HN -0.138 8.128 8.210 0.093 0.000 0.467 102 A N 6.879 129.555 122.820 -0.240 0.000 2.581 102 A HA 0.600 nan 4.320 nan 0.000 0.290 102 A C -2.088 175.481 177.584 -0.024 0.000 1.119 102 A CA -1.019 50.936 52.037 -0.135 0.000 0.670 102 A CB 3.148 22.005 19.000 -0.238 0.000 1.280 102 A HN 0.140 8.176 8.150 -0.191 0.000 0.425 103 S N -1.422 114.306 115.700 0.047 0.000 2.669 103 S HA 0.169 nan 4.470 nan 0.000 0.270 103 S C -0.758 173.892 174.600 0.084 0.000 1.225 103 S CA -0.137 58.113 58.200 0.083 0.000 0.991 103 S CB 0.718 64.004 63.200 0.144 0.000 0.987 103 S HN 0.357 8.709 8.310 0.069 0.000 0.552 104 D N 1.794 122.252 120.400 0.097 0.000 2.522 104 D HA 0.116 nan 4.640 nan 0.000 0.218 104 D C -0.083 176.302 176.300 0.142 0.000 1.149 104 D CA -1.679 52.379 54.000 0.097 0.000 0.981 104 D CB -0.716 40.130 40.800 0.077 0.000 1.041 104 D HN 0.440 8.868 8.370 0.097 0.000 0.518 105 N N 5.078 123.858 118.700 0.133 0.000 2.244 105 N HA -0.214 nan 4.740 nan 0.000 0.183 105 N C 2.018 177.614 175.510 0.142 0.000 1.016 105 N CA 2.594 55.728 53.050 0.139 0.000 0.866 105 N CB -0.033 38.478 38.487 0.041 0.000 0.980 105 N HN -0.261 8.183 8.380 0.107 0.000 0.430 106 V N -0.228 119.754 119.914 0.113 0.000 2.490 106 V HA -0.282 nan 4.120 nan 0.000 0.250 106 V C 1.975 178.137 176.094 0.113 0.000 1.061 106 V CA 3.380 65.743 62.300 0.104 0.000 1.064 106 V CB -0.813 31.055 31.823 0.076 0.000 0.670 106 V HN -0.300 8.002 8.190 0.099 -0.053 0.461 107 L N -0.334 120.960 121.223 0.117 0.000 2.049 107 L HA -0.130 nan 4.340 nan 0.000 0.203 107 L C 1.577 178.536 176.870 0.147 0.000 1.074 107 L CA 2.816 57.719 54.840 0.106 0.000 0.749 107 L CB -0.350 41.760 42.059 0.084 0.000 0.907 107 L HN -0.730 7.631 8.230 0.117 -0.060 0.439 108 G N -2.465 106.475 108.800 0.234 0.000 2.475 108 G HA2 -0.443 nan 3.960 nan 0.000 0.220 108 G HA3 -0.443 nan 3.960 nan 0.000 0.220 108 G C 1.347 176.498 174.900 0.419 0.000 1.125 108 G CA 2.524 47.834 45.100 0.349 0.000 0.755 108 G HN 0.180 8.614 8.290 0.240 0.000 0.565 109 G N 0.379 109.387 108.800 0.346 0.000 2.404 109 G HA2 -0.326 nan 3.960 nan 0.000 0.215 109 G HA3 -0.326 nan 3.960 nan 0.000 0.215 109 G C 0.578 175.534 174.900 0.094 0.000 1.174 109 G CA 1.400 46.635 45.100 0.225 0.000 0.780 109 G HN -0.094 8.354 8.290 0.299 0.022 0.537 110 K N 2.336 122.803 120.400 0.111 0.000 2.057 110 K HA -0.246 nan 4.320 nan 0.000 0.207 110 K C 2.288 178.928 176.600 0.066 0.000 1.049 110 K CA 2.698 59.024 56.287 0.066 0.000 0.931 110 K CB -0.194 32.330 32.500 0.040 0.000 0.714 110 K HN -0.873 7.455 8.250 0.129 0.000 0.440 111 I N -1.453 119.157 120.570 0.066 0.000 2.208 111 I HA -0.524 nan 4.170 nan 0.000 0.245 111 I C 1.533 177.690 176.117 0.067 0.000 1.097 111 I CA 3.471 64.806 61.300 0.058 0.000 1.363 111 I CB -0.319 37.694 38.000 0.022 0.000 1.051 111 I HN -0.017 8.239 8.210 0.078 0.000 0.413 112 A N -0.883 121.939 122.820 0.004 0.000 1.851 112 A HA -0.310 nan 4.320 nan 0.000 0.216 112 A C 2.119 179.747 177.584 0.074 0.000 1.195 112 A CA 3.379 55.373 52.037 -0.072 0.000 0.622 112 A CB -0.974 17.690 19.000 -0.559 0.000 0.831 112 A HN -0.396 7.673 8.150 0.004 0.083 0.444 113 G N -3.284 105.597 108.800 0.136 0.000 2.448 113 G HA2 -0.372 nan 3.960 nan 0.000 0.219 113 G HA3 -0.372 nan 3.960 nan 0.000 0.219 113 G C 1.204 176.307 174.900 0.338 0.000 1.127 113 G CA 1.913 47.219 45.100 0.342 0.000 0.766 113 G HN 0.011 8.336 8.290 0.058 0.000 0.552 114 D N 2.335 122.880 120.400 0.243 0.000 2.149 114 D HA -0.151 nan 4.640 nan 0.000 0.201 114 D C 1.769 178.158 176.300 0.148 0.000 0.972 114 D CA 2.998 57.141 54.000 0.238 0.000 0.835 114 D CB -0.177 40.749 40.800 0.210 0.000 0.966 114 D HN -0.143 8.216 8.370 0.183 0.121 0.476 115 Y N 1.056 121.396 120.300 0.066 0.000 2.293 115 Y HA -0.336 nan 4.550 nan 0.000 0.291 115 Y C 1.618 177.554 175.900 0.060 0.000 1.137 115 Y CA 3.279 61.404 58.100 0.042 0.000 1.202 115 Y CB 0.101 38.581 38.460 0.032 0.000 0.990 115 Y HN -0.514 7.944 8.280 0.296 0.000 0.537 116 I N -0.869 119.791 120.570 0.150 0.000 2.179 116 I HA -0.642 nan 4.170 nan 0.000 0.242 116 I C 1.226 177.375 176.117 0.053 0.000 1.088 116 I CA 3.991 65.341 61.300 0.083 0.000 1.357 116 I CB -0.154 37.965 38.000 0.199 0.000 1.051 116 I HN -0.360 8.007 8.210 0.282 0.013 0.409 117 A N -2.355 120.584 122.820 0.198 0.000 2.172 117 A HA -0.255 nan 4.320 nan 0.000 0.216 117 A C 0.368 177.850 177.584 -0.169 0.000 1.154 117 A CA 2.430 54.489 52.037 0.037 0.000 0.701 117 A CB -0.800 17.859 19.000 -0.567 0.000 0.789 117 A HN -0.493 7.819 8.150 0.270 0.000 0.465 118 K N -4.014 116.263 120.400 -0.206 0.000 2.186 118 K HA -0.169 nan 4.320 nan 0.000 0.202 118 K C 1.683 178.142 176.600 -0.234 0.000 1.052 118 K CA 2.020 58.177 56.287 -0.216 0.000 0.965 118 K CB 0.315 32.689 32.500 -0.211 0.000 0.746 118 K HN -0.645 7.305 8.250 -0.192 0.185 0.457 119 K N -3.277 116.932 120.400 -0.318 0.000 2.244 119 K HA 0.022 nan 4.320 nan 0.000 0.200 119 K C 1.524 178.037 176.600 -0.145 0.000 1.052 119 K CA 1.076 57.204 56.287 -0.265 0.000 0.980 119 K CB 1.136 33.402 32.500 -0.390 0.000 0.838 119 K HN -0.624 7.406 8.250 -0.368 0.000 0.481 120 A N -3.260 119.489 122.820 -0.119 0.000 2.044 120 A HA 0.095 nan 4.320 nan 0.000 0.213 120 A C -0.572 176.993 177.584 -0.033 0.000 1.169 120 A CA 0.226 52.221 52.037 -0.070 0.000 0.724 120 A CB 1.062 20.011 19.000 -0.085 0.000 0.840 120 A HN 0.126 8.194 8.150 -0.137 0.000 0.463 121 G N -1.449 107.341 108.800 -0.016 0.000 2.612 121 G HA2 -0.310 nan 3.960 nan 0.000 0.686 121 G HA3 -0.310 nan 3.960 nan 0.000 0.686 121 G C -1.653 173.317 174.900 0.118 0.000 1.274 121 G CA -0.707 44.400 45.100 0.012 0.000 0.849 121 G HN -0.881 7.290 8.290 -0.038 0.097 0.595 122 E N 1.489 121.734 120.200 0.076 0.000 2.404 122 E HA -0.108 nan 4.350 nan 0.000 0.261 122 E C 0.894 177.607 176.600 0.188 0.000 1.074 122 E CA 0.710 57.185 56.400 0.126 0.000 0.917 122 E CB 0.088 29.809 29.700 0.035 0.000 0.965 122 E HN 0.234 8.605 8.360 0.018 0.000 0.433 123 G N 1.905 110.868 108.800 0.272 0.000 2.168 123 G HA2 -0.369 nan 3.960 nan 0.000 0.257 123 G HA3 -0.369 nan 3.960 nan 0.000 0.257 123 G C -0.504 174.513 174.900 0.195 0.000 0.997 123 G CA 0.429 45.663 45.100 0.224 0.000 0.708 123 G HN 0.254 8.709 8.290 0.275 0.000 0.520 124 A N -0.269 122.680 122.820 0.216 0.000 2.445 124 A HA -0.037 nan 4.320 nan 0.000 0.242 124 A C -0.969 176.534 177.584 -0.135 0.000 1.075 124 A CA -0.343 51.660 52.037 -0.056 0.000 0.777 124 A CB 0.983 19.836 19.000 -0.246 0.000 1.013 124 A HN -0.458 7.933 8.150 0.475 0.044 0.493 125 K N 2.026 122.370 120.400 -0.095 0.000 2.276 125 K HA 0.442 nan 4.320 nan 0.000 0.285 125 K C -1.332 175.202 176.600 -0.111 0.000 1.062 125 K CA 0.125 56.372 56.287 -0.066 0.000 0.918 125 K CB 0.240 32.731 32.500 -0.016 0.000 1.055 125 K HN -0.312 8.138 8.250 -0.069 -0.242 0.477 126 V N -1.110 118.746 119.914 -0.097 0.000 2.914 126 V HA 0.951 nan 4.120 nan 0.000 0.314 126 V C -1.767 174.333 176.094 0.009 0.000 1.084 126 V CA -3.072 59.194 62.300 -0.056 0.000 0.963 126 V CB 3.351 35.146 31.823 -0.047 0.000 1.025 126 V HN 0.410 8.564 8.190 -0.059 0.000 0.432 127 I N 1.770 122.346 120.570 0.010 0.000 2.433 127 I HA 0.528 nan 4.170 nan 0.000 0.292 127 I C -2.129 173.980 176.117 -0.013 0.000 1.001 127 I CA -0.740 60.549 61.300 -0.019 0.000 1.119 127 I CB 3.273 41.238 38.000 -0.058 0.000 1.289 127 I HN 0.305 8.521 8.210 0.009 0.000 0.438 128 E N 7.298 127.480 120.200 -0.031 0.000 2.113 128 E HA 0.505 nan 4.350 nan 0.000 0.273 128 E C -1.577 174.913 176.600 -0.182 0.000 0.924 128 E CA -2.126 54.185 56.400 -0.149 0.000 0.764 128 E CB 2.578 32.210 29.700 -0.114 0.000 1.104 128 E HN 0.595 8.951 8.360 -0.006 0.000 0.406 129 L N 7.771 128.840 121.223 -0.256 0.000 2.282 129 L HA 0.180 nan 4.340 nan 0.000 0.287 129 L C -0.967 175.708 176.870 -0.324 0.000 1.075 129 L CA -0.996 53.702 54.840 -0.237 0.000 0.839 129 L CB -0.923 41.017 42.059 -0.198 0.000 1.219 129 L HN 0.482 8.531 8.230 -0.301 0.000 0.434 130 Q N 3.096 122.730 119.800 -0.277 0.000 2.500 130 Q HA 0.218 nan 4.340 nan 0.000 0.215 130 Q C 0.418 176.142 176.000 -0.460 0.000 1.062 130 Q CA 0.090 55.697 55.803 -0.326 0.000 0.996 130 Q CB 1.123 29.722 28.738 -0.233 0.000 1.239 130 Q HN 0.201 8.236 8.270 -0.213 0.107 0.578 131 G N -1.639 106.741 108.800 -0.699 0.000 2.671 131 G HA2 0.227 nan 3.960 nan 0.000 0.275 131 G HA3 0.227 nan 3.960 nan 0.000 0.275 131 G C -0.803 173.512 174.900 -0.976 0.000 1.368 131 G CA -1.864 42.343 45.100 -1.488 0.000 1.044 131 G HN -0.413 7.755 8.290 -0.550 -0.208 0.543 132 I N 0.543 120.495 120.570 -1.030 0.000 2.828 132 I HA -0.368 nan 4.170 nan 0.000 0.292 132 I C 0.756 176.737 176.117 -0.227 0.000 1.206 132 I CA 0.781 61.871 61.300 -0.350 0.000 1.420 132 I CB -0.622 37.338 38.000 -0.066 0.000 1.368 132 I HN 0.100 7.207 8.210 -1.837 0.000 0.556 133 A N 8.996 131.720 122.820 -0.160 0.000 1.870 133 A HA -0.373 nan 4.320 nan 0.000 0.219 133 A C 0.571 178.118 177.584 -0.062 0.000 1.224 133 A CA 3.104 55.076 52.037 -0.108 0.000 0.650 133 A CB -0.412 18.541 19.000 -0.077 0.000 0.836 133 A HN 0.829 8.890 8.150 -0.148 0.000 0.454 134 R N -2.314 118.165 120.500 -0.034 0.000 2.752 134 R HA 0.122 nan 4.340 nan 0.000 0.279 134 R C -0.651 175.657 176.300 0.012 0.000 1.212 134 R CA -1.384 54.709 56.100 -0.011 0.000 1.169 134 R CB -0.858 29.436 30.300 -0.009 0.000 1.286 134 R HN 0.116 8.365 8.270 -0.035 0.000 0.564 135 T N -3.058 111.515 114.554 0.031 0.000 2.907 135 T HA 0.503 nan 4.350 nan 0.000 0.284 135 T C 1.138 175.883 174.700 0.075 0.000 1.004 135 T CA -1.971 60.176 62.100 0.079 0.000 1.063 135 T CB 1.818 70.791 68.868 0.175 0.000 0.992 135 T HN -0.576 7.584 8.240 0.008 0.084 0.483 136 S N 5.031 120.777 115.700 0.075 0.000 2.402 136 S HA -0.355 nan 4.470 nan 0.000 0.229 136 S C 1.344 175.994 174.600 0.083 0.000 1.021 136 S CA 3.349 61.591 58.200 0.070 0.000 0.974 136 S CB -0.562 62.679 63.200 0.069 0.000 0.800 136 S HN 0.170 8.524 8.310 0.074 0.000 0.484 137 A N 1.267 124.151 122.820 0.107 0.000 1.883 137 A HA -0.254 nan 4.320 nan 0.000 0.217 137 A C 1.550 179.184 177.584 0.082 0.000 1.186 137 A CA 2.697 54.779 52.037 0.074 0.000 0.624 137 A CB -1.094 17.934 19.000 0.046 0.000 0.822 137 A HN 0.197 8.407 8.150 0.128 0.017 0.444 138 A N -2.232 120.678 122.820 0.150 0.000 1.929 138 A HA -0.244 nan 4.320 nan 0.000 0.216 138 A C 1.886 179.472 177.584 0.004 0.000 1.176 138 A CA 2.763 54.818 52.037 0.031 0.000 0.628 138 A CB -0.714 18.209 19.000 -0.129 0.000 0.816 138 A HN -0.596 7.673 8.150 0.199 0.000 0.444 139 R N -1.624 118.889 120.500 0.023 0.000 2.120 139 R HA -0.337 nan 4.340 nan 0.000 0.234 139 R C 2.332 178.660 176.300 0.047 0.000 1.123 139 R CA 3.427 59.543 56.100 0.027 0.000 0.975 139 R CB -0.019 30.297 30.300 0.027 0.000 0.866 139 R HN -0.266 8.026 8.270 0.038 0.000 0.446 140 E N -0.819 119.412 120.200 0.052 0.000 2.076 140 E HA -0.234 nan 4.350 nan 0.000 0.190 140 E C 2.411 179.063 176.600 0.087 0.000 0.979 140 E CA 2.996 59.435 56.400 0.066 0.000 0.807 140 E CB -0.167 29.572 29.700 0.065 0.000 0.761 140 E HN -0.186 8.184 8.360 0.049 0.019 0.454 141 R N -0.726 119.813 120.500 0.066 0.000 2.120 141 R HA -0.314 nan 4.340 nan 0.000 0.234 141 R C 2.767 179.214 176.300 0.245 0.000 1.123 141 R CA 3.293 59.471 56.100 0.131 0.000 0.975 141 R CB -0.217 30.086 30.300 0.005 0.000 0.866 141 R HN -0.191 8.093 8.270 0.024 0.000 0.446 142 G N -1.919 106.983 108.800 0.169 0.000 2.402 142 G HA2 -0.237 nan 3.960 nan 0.000 0.216 142 G HA3 -0.237 nan 3.960 nan 0.000 0.216 142 G C 0.805 175.835 174.900 0.217 0.000 1.162 142 G CA 1.597 46.824 45.100 0.211 0.000 0.777 142 G HN -0.083 8.252 8.290 0.098 0.015 0.539 143 E N 2.400 122.685 120.200 0.141 0.000 2.051 143 E HA -0.414 nan 4.350 nan 0.000 0.192 143 E C 2.805 179.472 176.600 0.112 0.000 0.991 143 E CA 2.485 58.948 56.400 0.105 0.000 0.799 143 E CB -0.127 29.617 29.700 0.073 0.000 0.748 143 E HN -0.696 7.652 8.360 0.117 0.083 0.449 144 G N -1.785 107.098 108.800 0.138 0.000 2.408 144 G HA2 -0.245 nan 3.960 nan 0.000 0.217 144 G HA3 -0.245 nan 3.960 nan 0.000 0.217 144 G C 0.953 175.946 174.900 0.156 0.000 1.150 144 G CA 1.661 46.837 45.100 0.126 0.000 0.776 144 G HN -0.008 8.370 8.290 0.147 0.000 0.542 145 F N 2.914 122.901 119.950 0.063 0.000 2.102 145 F HA -0.256 nan 4.527 nan 0.000 0.298 145 F C 1.362 177.200 175.800 0.064 0.000 1.105 145 F CA 2.439 60.472 58.000 0.054 0.000 1.239 145 F CB 0.273 39.381 39.000 0.179 0.000 0.991 145 F HN -0.274 8.178 8.300 0.380 0.076 0.474 146 Q N -2.800 117.047 119.800 0.078 0.000 2.297 146 Q HA -0.379 nan 4.340 nan 0.000 0.208 146 Q C 2.835 178.760 176.000 -0.126 0.000 0.981 146 Q CA 2.971 58.745 55.803 -0.049 0.000 0.876 146 Q CB -1.042 27.715 28.738 0.031 0.000 0.921 146 Q HN 0.030 8.433 8.270 0.221 0.000 0.446 147 Q N -1.008 118.731 119.800 -0.103 0.000 2.079 147 Q HA -0.245 nan 4.340 nan 0.000 0.200 147 Q C 1.953 177.792 176.000 -0.268 0.000 0.974 147 Q CA 2.896 58.612 55.803 -0.144 0.000 0.840 147 Q CB -0.546 28.139 28.738 -0.088 0.000 0.898 147 Q HN -0.525 7.573 8.270 -0.038 0.149 0.430 148 A N 0.360 123.001 122.820 -0.299 0.000 1.898 148 A HA -0.193 nan 4.320 nan 0.000 0.216 148 A C 2.093 179.304 177.584 -0.621 0.000 1.181 148 A CA 3.053 54.827 52.037 -0.438 0.000 0.620 148 A CB -0.881 17.997 19.000 -0.203 0.000 0.819 148 A HN -0.401 7.533 8.150 -0.216 0.087 0.442 149 V N -0.402 119.197 119.914 -0.524 0.000 2.231 149 V HA -0.540 nan 4.120 nan 0.000 0.248 149 V C 2.250 178.150 176.094 -0.323 0.000 1.054 149 V CA 4.514 66.591 62.300 -0.371 0.000 1.015 149 V CB -1.202 30.472 31.823 -0.249 0.000 0.638 149 V HN 0.242 8.100 8.190 -0.554 0.000 0.444 150 A N -1.994 120.669 122.820 -0.262 0.000 1.877 150 A HA -0.308 nan 4.320 nan 0.000 0.216 150 A C 2.349 179.772 177.584 -0.268 0.000 1.186 150 A CA 3.151 55.065 52.037 -0.205 0.000 0.620 150 A CB -0.827 18.081 19.000 -0.153 0.000 0.822 150 A HN -0.053 7.950 8.150 -0.246 0.000 0.443 151 A N -1.051 121.534 122.820 -0.393 0.000 1.902 151 A HA -0.232 nan 4.320 nan 0.000 0.217 151 A C 1.496 178.791 177.584 -0.482 0.000 1.181 151 A CA 2.685 54.440 52.037 -0.469 0.000 0.623 151 A CB -0.060 18.549 19.000 -0.650 0.000 0.818 151 A HN -0.073 7.827 8.150 -0.416 0.000 0.443 152 H N -5.545 113.238 119.070 -0.478 0.000 2.529 152 H HA 0.322 nan 4.556 nan 0.000 0.277 152 H C -1.088 173.959 175.328 -0.468 0.000 1.004 152 H CA -1.315 54.388 56.048 -0.575 0.000 1.167 152 H CB -0.443 28.697 29.762 -1.038 0.000 1.445 152 H HN -0.138 7.555 8.280 -0.798 0.109 0.554 153 K N -2.490 117.767 120.400 -0.240 0.000 3.278 153 K HA -0.441 nan 4.320 nan 0.000 0.270 153 K C -0.714 175.931 176.600 0.075 0.000 0.955 153 K CA 0.845 57.086 56.287 -0.077 0.000 0.723 153 K CB -2.388 30.096 32.500 -0.026 0.000 1.382 153 K HN -0.650 7.225 8.250 -0.291 0.201 0.461 154 F N -2.227 117.705 119.950 -0.031 0.000 2.418 154 F HA -0.060 nan 4.527 nan 0.000 0.341 154 F C 0.697 176.487 175.800 -0.017 0.000 1.120 154 F CA -1.859 56.125 58.000 -0.027 0.000 1.232 154 F CB 0.666 39.624 39.000 -0.071 0.000 1.175 154 F HN -0.271 7.860 8.300 -0.095 0.113 0.569 155 N N 3.358 122.175 118.700 0.195 0.000 2.589 155 N HA 0.105 nan 4.740 nan 0.000 0.232 155 N C -1.445 174.106 175.510 0.068 0.000 1.015 155 N CA -0.590 52.520 53.050 0.100 0.000 0.931 155 N CB 1.117 39.647 38.487 0.070 0.000 1.150 155 N HN 0.088 8.580 8.380 0.185 0.000 0.512 156 V N 6.181 126.143 119.914 0.080 0.000 2.387 156 V HA -0.034 nan 4.120 nan 0.000 0.260 156 V C 0.196 176.295 176.094 0.008 0.000 1.054 156 V CA 0.395 62.738 62.300 0.071 0.000 0.967 156 V CB -1.077 30.822 31.823 0.127 0.000 1.036 156 V HN 0.522 8.765 8.190 0.088 0.000 0.481 157 L N 7.048 128.239 121.223 -0.054 0.000 2.056 157 L HA -0.166 nan 4.340 nan 0.000 0.207 157 L C 0.246 176.930 176.870 -0.310 0.000 1.078 157 L CA 2.171 56.907 54.840 -0.174 0.000 0.749 157 L CB 0.421 42.332 42.059 -0.246 0.000 0.901 157 L HN 0.522 8.728 8.230 -0.040 0.000 0.433 158 A N -5.028 117.653 122.820 -0.232 0.000 2.589 158 A HA 0.236 nan 4.320 nan 0.000 0.296 158 A C -2.402 175.140 177.584 -0.070 0.000 1.062 158 A CA 0.173 52.099 52.037 -0.185 0.000 0.686 158 A CB 2.730 21.548 19.000 -0.304 0.000 1.282 158 A HN -0.758 7.302 8.150 -0.149 0.000 0.404 159 S N 0.427 116.105 115.700 -0.037 0.000 2.779 159 S HA 0.498 nan 4.470 nan 0.000 0.293 159 S C -1.594 172.982 174.600 -0.040 0.000 1.150 159 S CA -0.394 57.795 58.200 -0.019 0.000 1.057 159 S CB 0.427 63.646 63.200 0.032 0.000 1.021 159 S HN -0.056 8.232 8.310 -0.037 0.000 0.485 160 Q N 6.801 126.560 119.800 -0.068 0.000 2.340 160 Q HA 0.520 nan 4.340 nan 0.000 0.276 160 Q C -2.670 173.263 176.000 -0.111 0.000 1.048 160 Q CA -2.748 53.012 55.803 -0.073 0.000 0.832 160 Q CB 3.734 32.439 28.738 -0.054 0.000 1.373 160 Q HN 0.407 8.626 8.270 -0.085 0.000 0.409 161 P HA 0.153 nan 4.420 nan 0.000 0.275 161 P C -1.881 175.331 177.300 -0.147 0.000 1.227 161 P CA 0.012 63.010 63.100 -0.170 0.000 0.781 161 P CB 0.537 32.139 31.700 -0.163 0.000 0.906 162 A N 3.582 126.296 122.820 -0.178 0.000 2.605 162 A HA 0.244 nan 4.320 nan 0.000 0.292 162 A C -1.393 176.118 177.584 -0.121 0.000 1.055 162 A CA -0.902 51.062 52.037 -0.122 0.000 0.969 162 A CB 1.000 19.941 19.000 -0.099 0.000 1.236 162 A HN 0.251 8.252 8.150 -0.247 0.000 0.534 163 D N -0.953 119.327 120.400 -0.199 0.000 2.692 163 D HA -0.314 nan 4.640 nan 0.000 0.233 163 D C -0.309 175.968 176.300 -0.037 0.000 1.172 163 D CA 1.105 54.992 54.000 -0.188 0.000 0.636 163 D CB -2.282 38.473 40.800 -0.076 0.000 1.028 163 D HN 0.308 8.457 8.370 -0.242 0.077 0.419 164 F N -8.138 111.779 119.950 -0.054 0.000 3.100 164 F HA -0.510 nan 4.527 nan 0.000 0.283 164 F C -0.837 174.955 175.800 -0.013 0.000 0.841 164 F CA 0.604 58.577 58.000 -0.045 0.000 1.026 164 F CB -1.766 37.226 39.000 -0.013 0.000 1.209 164 F HN -0.336 7.728 8.300 -0.393 0.000 0.487 165 D N -1.833 118.638 120.400 0.119 0.000 2.185 165 D HA 0.225 nan 4.640 nan 0.000 0.247 165 D C -0.035 176.293 176.300 0.047 0.000 1.027 165 D CA -1.480 52.568 54.000 0.081 0.000 0.861 165 D CB 2.246 43.077 40.800 0.051 0.000 1.202 165 D HN -0.539 7.691 8.370 0.054 0.172 0.453 166 R N 5.909 126.436 120.500 0.046 0.000 2.061 166 R HA -0.251 nan 4.340 nan 0.000 0.230 166 R C 1.593 177.903 176.300 0.017 0.000 1.140 166 R CA 4.145 60.263 56.100 0.030 0.000 0.940 166 R CB 0.145 30.464 30.300 0.032 0.000 0.839 166 R HN 0.564 8.868 8.270 0.057 0.000 0.429 167 I N -1.855 118.726 120.570 0.018 0.000 2.208 167 I HA -0.344 nan 4.170 nan 0.000 0.245 167 I C 1.904 178.023 176.117 0.004 0.000 1.097 167 I CA 2.276 63.583 61.300 0.011 0.000 1.363 167 I CB -0.899 37.109 38.000 0.013 0.000 1.051 167 I HN -0.161 8.104 8.210 0.025 -0.040 0.413 168 K N -0.229 120.173 120.400 0.003 0.000 2.211 168 K HA -0.254 nan 4.320 nan 0.000 0.203 168 K C 2.619 179.208 176.600 -0.018 0.000 1.050 168 K CA 3.291 59.573 56.287 -0.009 0.000 0.945 168 K CB -0.298 32.194 32.500 -0.013 0.000 0.732 168 K HN 0.013 8.582 8.250 0.010 -0.313 0.451 169 G N -0.935 107.856 108.800 -0.015 0.000 2.408 169 G HA2 -0.166 nan 3.960 nan 0.000 0.215 169 G HA3 -0.166 nan 3.960 nan 0.000 0.215 169 G C 1.088 175.978 174.900 -0.017 0.000 1.156 169 G CA 1.658 46.743 45.100 -0.025 0.000 0.793 169 G HN -0.350 7.806 8.290 -0.004 0.132 0.535 170 L N 1.477 122.696 121.223 -0.006 0.000 2.046 170 L HA -0.249 nan 4.340 nan 0.000 0.208 170 L C 1.631 178.499 176.870 -0.003 0.000 1.077 170 L CA 2.840 57.679 54.840 -0.002 0.000 0.747 170 L CB -0.285 41.776 42.059 0.003 0.000 0.896 170 L HN 0.093 8.238 8.230 -0.003 0.084 0.432 171 N N -1.141 117.556 118.700 -0.004 0.000 2.290 171 N HA -0.174 nan 4.740 nan 0.000 0.179 171 N C 2.489 177.995 175.510 -0.005 0.000 1.016 171 N CA 3.141 56.189 53.050 -0.004 0.000 0.871 171 N CB 0.265 38.750 38.487 -0.004 0.000 0.987 171 N HN -0.367 8.009 8.380 -0.006 0.000 0.431 172 V N 1.637 121.543 119.914 -0.013 0.000 2.358 172 V HA -0.344 nan 4.120 nan 0.000 0.246 172 V C 1.941 178.030 176.094 -0.008 0.000 1.047 172 V CA 4.431 66.721 62.300 -0.016 0.000 1.035 172 V CB -0.489 31.313 31.823 -0.034 0.000 0.658 172 V HN -0.072 8.108 8.190 -0.017 0.000 0.452 173 M N -0.874 118.719 119.600 -0.010 0.000 2.175 173 M HA -0.375 nan 4.480 nan 0.000 0.264 173 M C 1.591 177.898 176.300 0.012 0.000 1.063 173 M CA 2.436 57.734 55.300 -0.002 0.000 1.119 173 M CB -0.485 32.111 32.600 -0.008 0.000 1.377 173 M HN -0.154 8.126 8.290 -0.015 0.000 0.415 174 Q N -0.435 119.370 119.800 0.008 0.000 2.061 174 Q HA -0.410 nan 4.340 nan 0.000 0.204 174 Q C 2.338 178.348 176.000 0.017 0.000 0.984 174 Q CA 4.018 59.827 55.803 0.011 0.000 0.846 174 Q CB -0.472 28.269 28.738 0.006 0.000 0.902 174 Q HN -0.300 7.876 8.270 0.003 0.095 0.421 175 N N -0.598 118.112 118.700 0.017 0.000 2.270 175 N HA -0.212 nan 4.740 nan 0.000 0.181 175 N C 2.599 178.139 175.510 0.049 0.000 1.016 175 N CA 2.657 55.721 53.050 0.023 0.000 0.870 175 N CB -0.214 38.284 38.487 0.018 0.000 0.979 175 N HN -0.541 7.847 8.380 0.012 0.000 0.431 176 L N -0.197 121.068 121.223 0.070 0.000 2.093 176 L HA -0.310 nan 4.340 nan 0.000 0.208 176 L C 1.797 178.766 176.870 0.164 0.000 1.085 176 L CA 2.882 57.814 54.840 0.154 0.000 0.755 176 L CB -0.244 41.870 42.059 0.091 0.000 0.904 176 L HN -0.489 7.768 8.230 0.045 0.000 0.435 177 L N -2.154 119.118 121.223 0.081 0.000 2.046 177 L HA -0.439 nan 4.340 nan 0.000 0.208 177 L C 1.570 178.459 176.870 0.033 0.000 1.077 177 L CA 2.910 57.787 54.840 0.060 0.000 0.747 177 L CB -0.356 41.723 42.059 0.034 0.000 0.896 177 L HN 0.022 8.286 8.230 0.057 0.000 0.432 178 T N -1.570 112.993 114.554 0.016 0.000 2.737 178 T HA -0.206 nan 4.350 nan 0.000 0.269 178 T C 0.961 175.628 174.700 -0.056 0.000 1.040 178 T CA 3.053 65.145 62.100 -0.013 0.000 1.142 178 T CB 0.064 68.926 68.868 -0.010 0.000 0.861 178 T HN -0.589 7.665 8.240 0.024 0.000 0.456 179 A N -1.072 121.691 122.820 -0.094 0.000 2.252 179 A HA 0.141 nan 4.320 nan 0.000 0.213 179 A C -0.576 176.663 177.584 -0.575 0.000 1.188 179 A CA 1.009 52.868 52.037 -0.298 0.000 0.863 179 A CB 0.884 19.688 19.000 -0.328 0.000 0.893 179 A HN -0.433 7.586 8.150 -0.024 0.117 0.495 180 H N -2.514 116.557 119.070 0.001 0.000 2.514 180 H HA 0.277 nan 4.556 nan 0.000 0.226 180 H C -2.051 173.277 175.328 0.001 0.000 1.421 180 H CA -2.533 53.517 56.048 0.002 0.000 1.394 180 H CB 0.064 29.828 29.762 0.004 0.000 1.701 180 H HN -0.126 8.037 8.280 0.006 0.121 0.515 181 P HA -0.081 nan 4.420 nan 0.000 0.233 181 P C -0.489 176.835 177.300 0.040 0.000 1.167 181 P CA 1.506 64.629 63.100 0.038 0.000 0.770 181 P CB 0.204 31.911 31.700 0.011 0.000 0.837 182 D N -4.358 116.074 120.400 0.052 0.000 2.319 182 D HA -0.129 nan 4.640 nan 0.000 0.230 182 D C -0.131 176.191 176.300 0.038 0.000 1.094 182 D CA -0.924 53.100 54.000 0.040 0.000 0.856 182 D CB -1.094 39.730 40.800 0.040 0.000 0.915 182 D HN -0.224 8.126 8.370 0.069 0.062 0.517 183 V N 0.966 120.907 119.914 0.046 0.000 2.599 183 V HA -0.181 nan 4.120 nan 0.000 0.300 183 V C -0.538 175.557 176.094 0.002 0.000 1.034 183 V CA 0.718 63.031 62.300 0.022 0.000 1.115 183 V CB 0.174 32.012 31.823 0.025 0.000 0.934 183 V HN -0.826 7.315 8.190 0.064 0.088 0.485 184 Q N 7.092 126.879 119.800 -0.022 0.000 2.304 184 Q HA 0.194 nan 4.340 nan 0.000 0.204 184 Q C -0.335 175.644 176.000 -0.035 0.000 0.936 184 Q CA 1.903 57.688 55.803 -0.032 0.000 0.878 184 Q CB 1.842 30.550 28.738 -0.051 0.000 0.983 184 Q HN 0.164 8.413 8.270 -0.034 0.000 0.516 185 A N -3.560 119.229 122.820 -0.052 0.000 2.498 185 A HA 0.816 nan 4.320 nan 0.000 0.298 185 A C -2.623 174.963 177.584 0.003 0.000 1.075 185 A CA -1.041 50.979 52.037 -0.027 0.000 0.714 185 A CB 3.379 22.341 19.000 -0.062 0.000 1.299 185 A HN -0.513 7.595 8.150 -0.070 0.000 0.407 186 V N 0.022 119.961 119.914 0.042 0.000 2.487 186 V HA 0.763 nan 4.120 nan 0.000 0.298 186 V C -2.126 174.037 176.094 0.115 0.000 1.028 186 V CA -1.233 61.094 62.300 0.046 0.000 0.860 186 V CB 2.644 34.476 31.823 0.015 0.000 0.991 186 V HN 0.950 9.063 8.190 0.052 0.108 0.427 187 F N 9.040 128.916 119.950 -0.123 0.000 2.361 187 F HA 0.668 nan 4.527 nan 0.000 0.364 187 F C -2.545 173.142 175.800 -0.189 0.000 1.120 187 F CA -3.444 54.439 58.000 -0.195 0.000 1.102 187 F CB 2.151 40.817 39.000 -0.556 0.000 1.183 187 F HN 0.349 8.684 8.300 0.058 0.000 0.476 188 A N 7.576 130.158 122.820 -0.397 0.000 2.260 188 A HA 0.415 nan 4.320 nan 0.000 0.314 188 A C -1.057 176.119 177.584 -0.680 0.000 1.257 188 A CA -1.561 50.194 52.037 -0.470 0.000 0.871 188 A CB 0.963 19.865 19.000 -0.165 0.000 1.166 188 A HN 0.700 8.819 8.150 -0.051 0.000 0.522 189 Q N 1.714 121.070 119.800 -0.741 0.000 2.541 189 Q HA -0.299 nan 4.340 nan 0.000 0.215 189 Q C -1.262 174.667 176.000 -0.117 0.000 0.977 189 Q CA 2.053 57.531 55.803 -0.542 0.000 0.934 189 Q CB 0.344 28.849 28.738 -0.388 0.000 0.988 189 Q HN 0.035 7.917 8.270 -0.645 0.000 0.521 190 N N -5.505 113.188 118.700 -0.012 0.000 3.046 190 N HA 0.103 nan 4.740 nan 0.000 0.243 190 N C -0.867 174.668 175.510 0.041 0.000 1.452 190 N CA -0.618 52.453 53.050 0.035 0.000 0.882 190 N CB 2.144 40.605 38.487 -0.043 0.000 1.425 190 N HN -0.907 7.346 8.380 -0.079 0.079 0.517 191 D N 0.229 120.648 120.400 0.032 0.000 2.183 191 D HA -0.177 nan 4.640 nan 0.000 0.203 191 D C 1.362 177.679 176.300 0.027 0.000 0.969 191 D CA 3.181 57.201 54.000 0.033 0.000 0.842 191 D CB -0.041 40.776 40.800 0.028 0.000 0.957 191 D HN 0.237 8.609 8.370 0.004 0.000 0.484 192 E N -0.138 120.081 120.200 0.031 0.000 2.038 192 E HA -0.317 nan 4.350 nan 0.000 0.195 192 E C 2.438 179.056 176.600 0.031 0.000 1.000 192 E CA 3.019 59.443 56.400 0.039 0.000 0.803 192 E CB -0.553 29.182 29.700 0.059 0.000 0.750 192 E HN 0.047 8.421 8.360 0.023 0.000 0.448 193 M N -1.420 118.198 119.600 0.030 0.000 2.213 193 M HA -0.344 nan 4.480 nan 0.000 0.263 193 M C 2.139 178.431 176.300 -0.013 0.000 1.062 193 M CA 3.715 59.015 55.300 0.000 0.000 1.105 193 M CB -0.209 32.375 32.600 -0.027 0.000 1.385 193 M HN -0.120 8.528 8.290 0.051 -0.328 0.417 194 A N 0.245 123.062 122.820 -0.006 0.000 1.898 194 A HA -0.231 nan 4.320 nan 0.000 0.216 194 A C 2.022 179.612 177.584 0.010 0.000 1.181 194 A CA 3.127 55.164 52.037 0.001 0.000 0.620 194 A CB -0.952 18.061 19.000 0.021 0.000 0.819 194 A HN -0.408 7.648 8.150 0.002 0.095 0.442 195 L N -3.019 118.213 121.223 0.015 0.000 2.141 195 L HA -0.377 nan 4.340 nan 0.000 0.209 195 L C 2.608 179.485 176.870 0.012 0.000 1.094 195 L CA 2.363 57.213 54.840 0.016 0.000 0.763 195 L CB -0.489 41.581 42.059 0.019 0.000 0.908 195 L HN 0.310 8.474 8.230 0.017 0.076 0.437 196 G N -1.799 107.007 108.800 0.010 0.000 2.404 196 G HA2 -0.359 nan 3.960 nan 0.000 0.215 196 G HA3 -0.359 nan 3.960 nan 0.000 0.215 196 G C 0.569 175.471 174.900 0.003 0.000 1.174 196 G CA 1.867 46.971 45.100 0.006 0.000 0.780 196 G HN 0.073 8.276 8.290 0.010 0.093 0.537 197 A N 2.111 124.929 122.820 -0.002 0.000 1.940 197 A HA -0.234 nan 4.320 nan 0.000 0.219 197 A C 2.069 179.656 177.584 0.005 0.000 1.176 197 A CA 2.759 54.794 52.037 -0.003 0.000 0.631 197 A CB -0.808 18.185 19.000 -0.012 0.000 0.814 197 A HN 0.078 8.118 8.150 -0.006 0.107 0.446 198 L N -3.262 117.967 121.223 0.010 0.000 2.131 198 L HA -0.357 nan 4.340 nan 0.000 0.210 198 L C 2.123 179.000 176.870 0.012 0.000 1.092 198 L CA 2.671 57.519 54.840 0.014 0.000 0.759 198 L CB -0.381 41.688 42.059 0.017 0.000 0.903 198 L HN 0.083 8.226 8.230 0.009 0.093 0.435 199 R N -0.797 119.709 120.500 0.010 0.000 2.119 199 R HA -0.204 nan 4.340 nan 0.000 0.222 199 R C 1.739 178.044 176.300 0.008 0.000 1.088 199 R CA 2.117 58.223 56.100 0.009 0.000 0.984 199 R CB -0.845 29.460 30.300 0.009 0.000 0.884 199 R HN -0.505 7.639 8.270 0.009 0.132 0.447 200 A N 0.222 123.046 122.820 0.007 0.000 1.898 200 A HA -0.200 nan 4.320 nan 0.000 0.216 200 A C 2.259 179.848 177.584 0.009 0.000 1.181 200 A CA 3.010 55.051 52.037 0.007 0.000 0.620 200 A CB -0.906 18.097 19.000 0.006 0.000 0.819 200 A HN -0.473 7.591 8.150 0.007 0.090 0.442 201 L N -2.262 118.967 121.223 0.010 0.000 2.042 201 L HA -0.490 nan 4.340 nan 0.000 0.210 201 L C 2.285 179.161 176.870 0.010 0.000 1.076 201 L CA 2.883 57.730 54.840 0.011 0.000 0.749 201 L CB -0.504 41.563 42.059 0.013 0.000 0.893 201 L HN -0.190 8.046 8.230 0.010 0.000 0.432 202 Q N -0.929 118.877 119.800 0.010 0.000 2.061 202 Q HA -0.319 nan 4.340 nan 0.000 0.204 202 Q C 2.920 178.925 176.000 0.008 0.000 0.984 202 Q CA 3.195 59.003 55.803 0.009 0.000 0.846 202 Q CB -0.529 28.215 28.738 0.009 0.000 0.902 202 Q HN -0.347 7.929 8.270 0.010 0.000 0.421 203 T N 2.837 117.396 114.554 0.007 0.000 2.833 203 T HA -0.258 nan 4.350 nan 0.000 0.269 203 T C 1.020 175.723 174.700 0.006 0.000 1.054 203 T CA 3.261 65.364 62.100 0.006 0.000 1.135 203 T CB -0.360 68.511 68.868 0.006 0.000 0.869 203 T HN -0.335 7.837 8.240 0.008 0.072 0.466 204 A N -1.440 121.385 122.820 0.007 0.000 2.275 204 A HA 0.257 nan 4.320 nan 0.000 0.212 204 A C 0.059 177.647 177.584 0.007 0.000 1.201 204 A CA -0.423 51.618 52.037 0.007 0.000 0.843 204 A CB 0.131 19.136 19.000 0.009 0.000 0.873 204 A HN -0.475 7.556 8.150 0.008 0.124 0.492 205 G N -1.230 107.574 108.800 0.007 0.000 2.272 205 G HA2 -0.301 nan 3.960 nan 0.000 0.280 205 G HA3 -0.301 nan 3.960 nan 0.000 0.280 205 G C 0.007 174.911 174.900 0.008 0.000 1.067 205 G CA 0.439 45.543 45.100 0.007 0.000 0.902 205 G HN -0.522 7.569 8.290 0.007 0.203 0.500 206 K N 0.609 121.014 120.400 0.009 0.000 3.022 206 K HA 0.268 nan 4.320 nan 0.000 0.178 206 K C -0.476 176.131 176.600 0.011 0.000 1.089 206 K CA -1.362 54.931 56.287 0.010 0.000 0.916 206 K CB 0.716 33.222 32.500 0.011 0.000 1.159 206 K HN -0.147 8.006 8.250 0.009 0.102 0.592 207 S N 1.960 117.666 115.700 0.010 0.000 3.456 207 S HA -0.054 nan 4.470 nan 0.000 0.229 207 S C -0.438 174.169 174.600 0.012 0.000 1.416 207 S CA 1.043 59.250 58.200 0.012 0.000 1.197 207 S CB -1.842 61.365 63.200 0.011 0.000 1.201 207 S HN 0.224 8.539 8.310 0.009 0.000 0.479 208 D N -1.813 118.594 120.400 0.012 0.000 2.345 208 D HA 0.059 nan 4.640 nan 0.000 0.290 208 D C -0.273 176.033 176.300 0.010 0.000 1.107 208 D CA 0.393 54.399 54.000 0.010 0.000 0.836 208 D CB 1.016 41.820 40.800 0.007 0.000 1.406 208 D HN -0.158 8.126 8.370 0.012 0.094 0.532 209 V N 2.045 121.966 119.914 0.012 0.000 2.614 209 V HA 0.000 nan 4.120 nan 0.000 0.291 209 V C -0.474 175.632 176.094 0.020 0.000 1.049 209 V CA 0.327 62.634 62.300 0.011 0.000 1.038 209 V CB 0.164 31.994 31.823 0.012 0.000 0.980 209 V HN -0.628 7.570 8.190 0.013 0.000 0.481 210 M N 8.521 128.133 119.600 0.019 0.000 2.105 210 M HA 0.259 nan 4.480 nan 0.000 0.350 210 M C -1.815 174.522 176.300 0.061 0.000 1.308 210 M CA 0.301 55.624 55.300 0.039 0.000 1.108 210 M CB 0.993 33.607 32.600 0.024 0.000 1.622 210 M HN 0.282 8.576 8.290 0.007 0.000 0.468 211 V N 7.253 127.213 119.914 0.076 0.000 2.459 211 V HA 0.682 nan 4.120 nan 0.000 0.295 211 V C -1.682 174.488 176.094 0.127 0.000 1.029 211 V CA -1.204 61.148 62.300 0.087 0.000 0.874 211 V CB 1.426 33.282 31.823 0.056 0.000 0.985 211 V HN 0.249 8.483 8.190 0.072 0.000 0.438 212 V N 6.014 126.032 119.914 0.174 0.000 2.444 212 V HA 0.644 nan 4.120 nan 0.000 0.294 212 V C -0.897 175.344 176.094 0.244 0.000 1.022 212 V CA -1.597 60.837 62.300 0.223 0.000 0.850 212 V CB 1.970 33.978 31.823 0.309 0.000 0.992 212 V HN 0.775 9.070 8.190 0.176 0.000 0.426 213 G N 5.556 114.455 108.800 0.165 0.000 2.606 213 G HA2 0.803 nan 3.960 nan 0.000 0.262 213 G HA3 0.803 nan 3.960 nan 0.000 0.262 213 G C -2.603 172.449 174.900 0.254 0.000 1.394 213 G CA -1.864 43.329 45.100 0.154 0.000 1.044 213 G HN 0.374 8.732 8.290 0.113 0.000 0.553 214 F N -2.062 117.901 119.950 0.021 0.000 2.622 214 F HA 0.173 nan 4.527 nan 0.000 0.318 214 F C -2.680 173.070 175.800 -0.083 0.000 1.135 214 F CA -0.272 57.734 58.000 0.009 0.000 1.015 214 F CB 3.094 42.114 39.000 0.033 0.000 1.275 214 F HN -0.363 8.172 8.300 0.172 -0.132 0.457 215 D N 2.440 122.846 120.400 0.010 0.000 1.681 215 D HA -0.156 nan 4.640 nan 0.000 0.256 215 D C 0.262 176.570 176.300 0.014 0.000 0.724 215 D CA 1.190 55.207 54.000 0.028 0.000 1.240 215 D CB 0.361 41.159 40.800 -0.003 0.000 1.444 215 D HN 1.006 9.072 8.370 -0.308 0.119 0.777 216 G N -0.110 108.679 108.800 -0.017 0.000 2.225 216 G HA2 -0.459 nan 3.960 nan 0.000 0.264 216 G HA3 -0.459 nan 3.960 nan 0.000 0.264 216 G C 0.044 174.952 174.900 0.013 0.000 1.060 216 G CA 0.537 45.625 45.100 -0.020 0.000 0.833 216 G HN -0.515 7.916 8.290 -0.019 -0.153 0.498 217 T N -2.428 112.146 114.554 0.034 0.000 2.680 217 T HA 0.099 nan 4.350 nan 0.000 0.314 217 T C -0.637 174.071 174.700 0.014 0.000 1.045 217 T CA -2.063 60.059 62.100 0.037 0.000 1.025 217 T CB -0.085 68.811 68.868 0.047 0.000 1.000 217 T HN -0.525 7.913 8.240 0.034 -0.178 0.535 218 P HA -0.232 nan 4.420 nan 0.000 0.215 218 P C 1.154 178.457 177.300 0.005 0.000 1.157 218 P CA 3.021 66.123 63.100 0.002 0.000 0.874 218 P CB -0.128 31.573 31.700 0.001 0.000 0.790 219 D N -2.863 117.544 120.400 0.011 0.000 2.117 219 D HA -0.275 nan 4.640 nan 0.000 0.198 219 D C 2.411 178.718 176.300 0.011 0.000 0.982 219 D CA 3.522 57.529 54.000 0.012 0.000 0.828 219 D CB -0.803 40.007 40.800 0.017 0.000 0.967 219 D HN 0.118 8.497 8.370 0.015 0.000 0.464 220 G N -0.381 108.426 108.800 0.012 0.000 2.442 220 G HA2 -0.320 nan 3.960 nan 0.000 0.219 220 G HA3 -0.320 nan 3.960 nan 0.000 0.219 220 G C 1.332 176.232 174.900 -0.001 0.000 1.141 220 G CA 1.883 46.988 45.100 0.009 0.000 0.763 220 G HN -0.062 8.161 8.290 0.016 0.076 0.554 221 E N 1.097 121.295 120.200 -0.004 0.000 2.076 221 E HA -0.197 nan 4.350 nan 0.000 0.190 221 E C 2.194 178.791 176.600 -0.006 0.000 0.979 221 E CA 2.595 58.988 56.400 -0.011 0.000 0.807 221 E CB -0.094 29.598 29.700 -0.014 0.000 0.761 221 E HN -0.259 7.994 8.360 -0.001 0.106 0.454 222 K N -0.483 119.916 120.400 -0.001 0.000 2.034 222 K HA -0.347 nan 4.320 nan 0.000 0.214 222 K C 2.365 178.968 176.600 0.004 0.000 1.051 222 K CA 2.850 59.138 56.287 0.002 0.000 0.931 222 K CB -0.277 32.225 32.500 0.004 0.000 0.715 222 K HN -0.324 7.926 8.250 -0.000 0.000 0.446 223 A N -2.713 120.111 122.820 0.007 0.000 1.978 223 A HA -0.208 nan 4.320 nan 0.000 0.220 223 A C 2.191 179.782 177.584 0.011 0.000 1.170 223 A CA 3.002 55.045 52.037 0.010 0.000 0.636 223 A CB -0.666 18.343 19.000 0.014 0.000 0.810 223 A HN -0.316 7.838 8.150 0.007 0.000 0.448 224 V N -1.516 118.400 119.914 0.004 0.000 2.358 224 V HA -0.414 nan 4.120 nan 0.000 0.246 224 V C 2.539 178.635 176.094 0.004 0.000 1.047 224 V CA 4.112 66.413 62.300 0.002 0.000 1.035 224 V CB -0.585 31.229 31.823 -0.015 0.000 0.658 224 V HN -0.484 7.584 8.190 0.001 0.123 0.452 225 N N -1.810 116.890 118.700 0.001 0.000 2.550 225 N HA -0.224 nan 4.740 nan 0.000 0.186 225 N C 0.557 176.070 175.510 0.006 0.000 1.110 225 N CA 2.440 55.491 53.050 0.002 0.000 0.912 225 N CB 0.123 38.609 38.487 -0.001 0.000 0.968 225 N HN 0.111 8.407 8.380 -0.001 0.083 0.448 226 D N -3.658 116.747 120.400 0.009 0.000 2.395 226 D HA 0.118 nan 4.640 nan 0.000 0.213 226 D C 0.554 176.862 176.300 0.014 0.000 1.110 226 D CA -0.627 53.379 54.000 0.010 0.000 0.835 226 D CB -0.246 40.560 40.800 0.010 0.000 0.965 226 D HN -0.675 7.516 8.370 0.009 0.184 0.505 227 G N -0.743 108.067 108.800 0.018 0.000 2.166 227 G HA2 -0.474 nan 3.960 nan 0.000 0.260 227 G HA3 -0.474 nan 3.960 nan 0.000 0.260 227 G C 0.664 175.580 174.900 0.027 0.000 0.986 227 G CA 1.174 46.289 45.100 0.024 0.000 0.683 227 G HN -0.418 7.694 8.290 0.016 0.188 0.527 228 K N -0.944 119.470 120.400 0.024 0.000 2.098 228 K HA -0.053 nan 4.320 nan 0.000 0.203 228 K C 0.272 176.892 176.600 0.033 0.000 1.051 228 K CA 0.871 57.173 56.287 0.025 0.000 0.957 228 K CB 0.742 33.254 32.500 0.020 0.000 0.738 228 K HN -0.130 8.074 8.250 0.020 0.058 0.447 229 L N -0.225 121.018 121.223 0.033 0.000 2.272 229 L HA -0.013 nan 4.340 nan 0.000 0.289 229 L C -0.784 176.120 176.870 0.056 0.000 1.032 229 L CA -1.045 53.821 54.840 0.042 0.000 0.810 229 L CB 0.616 42.693 42.059 0.030 0.000 1.205 229 L HN -0.646 7.487 8.230 0.027 0.113 0.422 230 A N 4.345 127.220 122.820 0.092 0.000 1.892 230 A HA -0.181 nan 4.320 nan 0.000 0.218 230 A C -1.263 176.383 177.584 0.104 0.000 1.188 230 A CA 2.583 54.712 52.037 0.153 0.000 0.631 230 A CB 0.551 19.696 19.000 0.241 0.000 0.822 230 A HN 0.249 8.455 8.150 0.093 0.000 0.447 231 A N -8.235 114.608 122.820 0.037 0.000 2.597 231 A HA 0.370 nan 4.320 nan 0.000 0.292 231 A C -2.773 174.769 177.584 -0.069 0.000 1.057 231 A CA -0.148 51.812 52.037 -0.129 0.000 0.674 231 A CB 2.089 20.792 19.000 -0.495 0.000 1.278 231 A HN -0.846 7.356 8.150 0.086 0.000 0.416 232 T N -0.619 113.866 114.554 -0.115 0.000 2.903 232 T HA 0.612 nan 4.350 nan 0.000 0.299 232 T C -1.852 172.724 174.700 -0.207 0.000 1.093 232 T CA -1.771 60.271 62.100 -0.096 0.000 1.002 232 T CB 2.325 71.158 68.868 -0.058 0.000 1.127 232 T HN -0.072 8.076 8.240 -0.154 0.000 0.488 233 I N 4.606 124.967 120.570 -0.349 0.000 2.281 233 I HA 0.453 nan 4.170 nan 0.000 0.293 233 I C -0.583 175.222 176.117 -0.520 0.000 1.085 233 I CA -3.109 57.852 61.300 -0.566 0.000 1.257 233 I CB -1.820 35.519 38.000 -1.102 0.000 1.430 233 I HN -0.120 7.901 8.210 -0.315 0.000 0.489 234 A N 9.642 132.294 122.820 -0.279 0.000 2.488 234 A HA 0.057 nan 4.320 nan 0.000 0.249 234 A C -1.527 175.985 177.584 -0.119 0.000 1.083 234 A CA 0.031 51.972 52.037 -0.159 0.000 0.768 234 A CB 0.164 19.104 19.000 -0.099 0.000 1.017 234 A HN 0.642 8.649 8.150 -0.238 0.000 0.496 235 Q N 2.993 122.783 119.800 -0.018 0.000 2.306 235 Q HA 0.319 nan 4.340 nan 0.000 0.269 235 Q C -0.672 175.379 176.000 0.084 0.000 1.053 235 Q CA -1.120 54.732 55.803 0.083 0.000 0.879 235 Q CB 2.804 31.689 28.738 0.245 0.000 1.344 235 Q HN 0.236 8.390 8.270 0.009 0.121 0.464 236 L N 1.199 122.464 121.223 0.071 0.000 2.435 236 L HA 0.466 nan 4.340 nan 0.000 0.253 236 L C -0.946 175.891 176.870 -0.056 0.000 1.087 236 L CA -2.932 51.909 54.840 0.001 0.000 0.950 236 L CB -0.193 41.860 42.059 -0.011 0.000 1.304 236 L HN 0.524 8.808 8.230 0.089 0.000 0.453 237 P HA -0.264 nan 4.420 nan 0.000 0.215 237 P C 0.516 177.628 177.300 -0.313 0.000 1.153 237 P CA 2.761 65.555 63.100 -0.511 0.000 0.853 237 P CB -0.008 31.104 31.700 -0.980 0.000 0.788 238 D N -4.030 116.245 120.400 -0.208 0.000 2.218 238 D HA -0.281 nan 4.640 nan 0.000 0.204 238 D C 1.707 177.946 176.300 -0.101 0.000 0.976 238 D CA 2.811 56.728 54.000 -0.139 0.000 0.853 238 D CB -1.518 39.221 40.800 -0.101 0.000 0.939 238 D HN 0.592 8.848 8.370 -0.189 0.000 0.481 239 Q N -0.900 118.847 119.800 -0.088 0.000 2.354 239 Q HA -0.033 nan 4.340 nan 0.000 0.203 239 Q C 2.682 178.644 176.000 -0.063 0.000 0.933 239 Q CA 1.981 57.745 55.803 -0.065 0.000 0.901 239 Q CB 0.434 29.143 28.738 -0.047 0.000 1.007 239 Q HN -0.670 7.409 8.270 -0.094 0.135 0.495 240 I N -0.537 119.994 120.570 -0.065 0.000 2.761 240 I HA -0.321 nan 4.170 nan 0.000 0.261 240 I C 1.253 177.343 176.117 -0.046 0.000 1.198 240 I CA 2.604 63.880 61.300 -0.039 0.000 1.482 240 I CB -0.345 37.651 38.000 -0.007 0.000 1.100 240 I HN -0.439 7.614 8.210 -0.089 0.104 0.445 241 G N -1.371 107.386 108.800 -0.072 0.000 2.395 241 G HA2 -0.173 nan 3.960 nan 0.000 0.214 241 G HA3 -0.173 nan 3.960 nan 0.000 0.214 241 G C 0.306 175.172 174.900 -0.057 0.000 1.177 241 G CA 1.310 46.375 45.100 -0.059 0.000 0.794 241 G HN -0.500 7.608 8.290 -0.098 0.123 0.532 242 A N 1.724 124.506 122.820 -0.063 0.000 1.877 242 A HA -0.203 nan 4.320 nan 0.000 0.216 242 A C 1.613 179.149 177.584 -0.079 0.000 1.186 242 A CA 2.984 54.985 52.037 -0.060 0.000 0.620 242 A CB -0.581 18.385 19.000 -0.057 0.000 0.822 242 A HN -0.193 7.917 8.150 -0.068 0.000 0.443 243 K N -1.548 118.795 120.400 -0.095 0.000 2.280 243 K HA -0.224 nan 4.320 nan 0.000 0.202 243 K C 1.907 178.425 176.600 -0.137 0.000 1.047 243 K CA 2.104 58.302 56.287 -0.148 0.000 0.942 243 K CB -0.405 32.000 32.500 -0.158 0.000 0.739 243 K HN -0.262 7.938 8.250 -0.083 0.000 0.457 244 G N -2.306 106.445 108.800 -0.082 0.000 2.396 244 G HA2 -0.165 nan 3.960 nan 0.000 0.214 244 G HA3 -0.165 nan 3.960 nan 0.000 0.214 244 G C 1.465 176.316 174.900 -0.082 0.000 1.166 244 G CA 1.774 46.839 45.100 -0.058 0.000 0.793 244 G HN -0.760 7.317 8.290 -0.069 0.172 0.533 245 V N 2.818 122.678 119.914 -0.090 0.000 2.358 245 V HA -0.432 nan 4.120 nan 0.000 0.246 245 V C 1.705 177.730 176.094 -0.115 0.000 1.047 245 V CA 3.634 65.861 62.300 -0.121 0.000 1.035 245 V CB -0.788 30.988 31.823 -0.078 0.000 0.658 245 V HN -0.515 7.630 8.190 -0.075 0.000 0.452 246 E N -1.353 118.796 120.200 -0.085 0.000 2.038 246 E HA -0.440 nan 4.350 nan 0.000 0.195 246 E C 2.050 178.599 176.600 -0.084 0.000 1.000 246 E CA 3.863 60.219 56.400 -0.073 0.000 0.803 246 E CB -0.074 29.567 29.700 -0.099 0.000 0.750 246 E HN 0.140 8.448 8.360 -0.087 0.000 0.448 247 T N 1.106 115.587 114.554 -0.121 0.000 2.881 247 T HA -0.185 nan 4.350 nan 0.000 0.270 247 T C 1.884 176.561 174.700 -0.039 0.000 1.068 247 T CA 3.981 66.032 62.100 -0.080 0.000 1.131 247 T CB -0.716 68.106 68.868 -0.077 0.000 0.871 247 T HN -0.425 7.725 8.240 -0.149 0.000 0.479 248 A N 1.077 123.846 122.820 -0.084 0.000 1.968 248 A HA -0.182 nan 4.320 nan 0.000 0.217 248 A C 1.389 178.894 177.584 -0.131 0.000 1.169 248 A CA 2.937 54.902 52.037 -0.121 0.000 0.638 248 A CB -0.681 18.196 19.000 -0.205 0.000 0.812 248 A HN -0.334 7.618 8.150 -0.104 0.135 0.446 249 D N -1.065 119.271 120.400 -0.108 0.000 2.084 249 D HA -0.287 nan 4.640 nan 0.000 0.196 249 D C 2.198 178.540 176.300 0.071 0.000 0.985 249 D CA 3.211 57.237 54.000 0.044 0.000 0.826 249 D CB 0.173 41.064 40.800 0.151 0.000 0.978 249 D HN -0.032 8.176 8.370 -0.111 0.095 0.456 250 K N -1.566 118.856 120.400 0.037 0.000 2.103 250 K HA -0.372 nan 4.320 nan 0.000 0.207 250 K C 2.381 179.008 176.600 0.044 0.000 1.048 250 K CA 3.108 59.421 56.287 0.042 0.000 0.930 250 K CB -0.042 32.478 32.500 0.035 0.000 0.716 250 K HN -0.365 7.893 8.250 0.013 0.000 0.444 251 V N -0.628 119.306 119.914 0.033 0.000 2.358 251 V HA -0.274 nan 4.120 nan 0.000 0.246 251 V C 2.691 178.806 176.094 0.036 0.000 1.047 251 V CA 4.165 66.485 62.300 0.033 0.000 1.035 251 V CB -0.630 31.207 31.823 0.024 0.000 0.658 251 V HN -0.566 7.626 8.190 0.020 0.010 0.452 252 L N -1.930 119.318 121.223 0.043 0.000 2.456 252 L HA -0.253 nan 4.340 nan 0.000 0.224 252 L C 0.949 177.863 176.870 0.073 0.000 1.148 252 L CA 2.288 57.168 54.840 0.067 0.000 0.825 252 L CB -0.335 41.792 42.059 0.114 0.000 0.937 252 L HN -0.382 7.867 8.230 0.031 0.000 0.450 253 K N -2.417 118.023 120.400 0.065 0.000 2.358 253 K HA 0.010 nan 4.320 nan 0.000 0.197 253 K C 0.233 176.857 176.600 0.040 0.000 1.025 253 K CA -0.290 56.029 56.287 0.054 0.000 1.104 253 K CB 0.381 32.914 32.500 0.056 0.000 0.855 253 K HN -0.704 7.386 8.250 0.062 0.197 0.531 254 G N -0.912 107.911 108.800 0.038 0.000 2.176 254 G HA2 -0.447 nan 3.960 nan 0.000 0.253 254 G HA3 -0.447 nan 3.960 nan 0.000 0.253 254 G C -0.110 174.809 174.900 0.032 0.000 0.979 254 G CA 0.175 45.294 45.100 0.031 0.000 0.641 254 G HN -0.339 7.795 8.290 0.041 0.180 0.530 255 E N 0.496 120.718 120.200 0.036 0.000 2.373 255 E HA -0.110 nan 4.350 nan 0.000 0.267 255 E C -0.450 176.176 176.600 0.044 0.000 1.032 255 E CA 0.007 56.430 56.400 0.039 0.000 0.889 255 E CB 0.777 30.502 29.700 0.042 0.000 0.984 255 E HN -0.400 7.903 8.360 0.039 0.080 0.425 256 K N 2.181 122.607 120.400 0.043 0.000 2.234 256 K HA 0.039 nan 4.320 nan 0.000 0.282 256 K C -0.386 176.253 176.600 0.066 0.000 1.039 256 K CA -0.134 56.180 56.287 0.045 0.000 0.928 256 K CB 0.681 33.200 32.500 0.032 0.000 1.039 256 K HN 0.094 8.367 8.250 0.038 0.000 0.470 257 V N -1.511 118.453 119.914 0.082 0.000 3.096 257 V HA 0.343 nan 4.120 nan 0.000 0.319 257 V C -0.306 175.826 176.094 0.063 0.000 1.103 257 V CA -2.561 59.826 62.300 0.145 0.000 1.016 257 V CB 1.368 33.320 31.823 0.215 0.000 1.090 257 V HN 0.108 8.339 8.190 0.068 0.000 0.449 258 Q N 1.940 121.722 119.800 -0.029 0.000 2.299 258 Q HA 0.152 nan 4.340 nan 0.000 0.246 258 Q C 0.358 176.177 176.000 -0.303 0.000 0.935 258 Q CA -0.596 55.024 55.803 -0.306 0.000 0.887 258 Q CB 1.009 29.341 28.738 -0.676 0.000 1.223 258 Q HN -0.010 8.359 8.270 0.165 0.000 0.439 259 A N 2.315 125.023 122.820 -0.187 0.000 2.209 259 A HA -0.133 nan 4.320 nan 0.000 0.212 259 A C -0.153 177.367 177.584 -0.106 0.000 1.158 259 A CA 1.768 53.749 52.037 -0.093 0.000 0.742 259 A CB 0.303 19.276 19.000 -0.046 0.000 0.790 259 A HN 0.398 8.453 8.150 -0.158 0.000 0.472 260 K N -3.588 116.643 120.400 -0.282 0.000 2.525 260 K HA 0.443 nan 4.320 nan 0.000 0.254 260 K C -1.962 174.378 176.600 -0.434 0.000 0.934 260 K CA -0.489 55.668 56.287 -0.216 0.000 0.802 260 K CB 3.128 35.564 32.500 -0.107 0.000 1.295 260 K HN -0.646 7.267 8.250 -0.440 0.073 0.433 261 Y N 2.003 122.286 120.300 -0.029 0.000 2.333 261 Y HA 0.318 nan 4.550 nan 0.000 0.324 261 Y C -2.537 173.333 175.900 -0.050 0.000 1.033 261 Y CA -2.372 55.710 58.100 -0.030 0.000 1.224 261 Y CB 2.126 40.571 38.460 -0.025 0.000 1.120 261 Y HN 0.421 8.702 8.280 0.001 0.000 0.457 262 P HA 0.351 nan 4.420 nan 0.000 0.277 262 P C -1.466 175.870 177.300 0.061 0.000 1.240 262 P CA -0.761 62.372 63.100 0.055 0.000 0.798 262 P CB 0.639 32.364 31.700 0.041 0.000 0.979 263 V N 1.891 121.832 119.914 0.044 0.000 2.577 263 V HA 0.171 nan 4.120 nan 0.000 0.303 263 V C -0.725 175.391 176.094 0.037 0.000 1.042 263 V CA -1.067 61.256 62.300 0.038 0.000 0.872 263 V CB 2.375 34.221 31.823 0.038 0.000 0.998 263 V HN -0.166 8.048 8.190 0.040 0.000 0.423 264 D N 5.466 125.881 120.400 0.025 0.000 2.449 264 D HA -0.103 nan 4.640 nan 0.000 0.236 264 D C -0.621 175.684 176.300 0.009 0.000 1.149 264 D CA 1.293 55.303 54.000 0.016 0.000 0.878 264 D CB 0.854 41.658 40.800 0.006 0.000 1.198 264 D HN 0.088 8.470 8.370 0.020 0.000 0.446 265 L N -1.020 120.202 121.223 -0.002 0.000 2.332 265 L HA 0.410 nan 4.340 nan 0.000 0.269 265 L C -0.626 176.210 176.870 -0.057 0.000 1.016 265 L CA -1.215 53.604 54.840 -0.036 0.000 0.809 265 L CB 1.816 43.855 42.059 -0.035 0.000 1.280 265 L HN -0.211 8.022 8.230 0.005 0.000 0.447 266 K N 1.673 122.014 120.400 -0.098 0.000 2.616 266 K HA 0.182 nan 4.320 nan 0.000 0.255 266 K C -1.996 174.522 176.600 -0.136 0.000 0.995 266 K CA -0.570 55.661 56.287 -0.093 0.000 0.860 266 K CB 3.135 35.593 32.500 -0.070 0.000 1.264 266 K HN -0.078 8.089 8.250 -0.139 0.000 0.451 267 L N 5.338 126.481 121.223 -0.134 0.000 2.462 267 L HA 0.208 nan 4.340 nan 0.000 0.272 267 L C -1.020 175.747 176.870 -0.172 0.000 1.166 267 L CA 0.736 55.469 54.840 -0.179 0.000 0.880 267 L CB 0.429 42.384 42.059 -0.174 0.000 1.142 267 L HN 0.173 8.341 8.230 -0.104 0.000 0.473 268 V N 8.860 128.657 119.914 -0.195 0.000 2.417 268 V HA 0.321 nan 4.120 nan 0.000 0.291 268 V C -1.555 174.428 176.094 -0.185 0.000 1.024 268 V CA -0.667 61.542 62.300 -0.153 0.000 0.861 268 V CB 1.130 32.884 31.823 -0.115 0.000 0.985 268 V HN 0.443 8.499 8.190 -0.222 0.000 0.436 269 V N 0.208 120.038 119.914 -0.141 0.000 3.078 269 V HA 0.538 nan 4.120 nan 0.000 0.311 269 V C -1.337 174.732 176.094 -0.042 0.000 1.138 269 V CA -3.124 59.108 62.300 -0.113 0.000 1.007 269 V CB 2.383 34.132 31.823 -0.123 0.000 1.045 269 V HN 0.091 8.216 8.190 -0.107 0.000 0.432 270 K N 3.576 123.971 120.400 -0.008 0.000 2.401 270 K HA -0.029 nan 4.320 nan 0.000 0.278 270 K C -0.485 176.119 176.600 0.006 0.000 1.018 270 K CA 1.181 57.469 56.287 0.001 0.000 0.981 270 K CB 0.365 32.873 32.500 0.014 0.000 0.933 270 K HN 0.335 8.590 8.250 0.007 0.000 0.477 271 Q N 0.000 119.800 119.800 0.001 0.000 2.315 271 Q HA 0.000 nan 4.340 nan 0.000 0.214 271 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 271 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 271 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481