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 2qwv_1_A DATA FIRST_RESID 4 DATA SEQUENCE TXRSFILRAR SAPTDSQRLL DEIGGKCHTE ILAHCXXNSL FTAQSHREDV DATA SEQUENCE VIHLVLESTR DYSRTITVEA NEIXXXXGFH EAALIALLVK ALDASVGXGK DATA SEQUENCE EQTRVVQPGL TVRTISFEAL LGELAEHHSL YXXDKKGDSI RDIKIGPNPC DATA SEQUENCE FILTDXXXXX XXXXXSXKRL GVEKISLGPK XLFASQCVTL IHNEIDHQEA DATA SEQUENCE GW 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.732 174.700 0.053 0.000 1.109 4 T CA 0.000 62.122 62.100 0.037 0.000 1.349 4 T CB 0.000 68.892 68.868 0.040 0.000 0.612 7 S N 1.956 117.522 115.700 -0.224 0.000 2.599 7 S HA 0.810 5.280 4.470 -0.000 0.000 0.287 7 S C -1.398 172.878 174.600 -0.539 0.000 1.105 7 S CA -0.649 57.407 58.200 -0.240 0.000 0.899 7 S CB 1.376 64.530 63.200 -0.076 0.000 1.100 7 S HN 0.345 nan 8.310 nan 0.000 0.482 8 F N 0.796 120.853 119.950 0.178 0.000 2.588 8 F HA 0.638 5.165 4.527 -0.000 0.000 0.310 8 F C -0.404 175.533 175.800 0.227 0.000 1.082 8 F CA -0.864 57.264 58.000 0.212 0.000 0.929 8 F CB 1.228 40.316 39.000 0.146 0.000 1.254 8 F HN 0.278 nan 8.300 nan 0.000 0.455 9 I N 3.338 124.156 120.570 0.412 0.000 2.465 9 I HA 0.409 4.578 4.170 -0.000 0.000 0.291 9 I C -1.469 174.848 176.117 0.332 0.000 1.014 9 I CA -0.909 60.606 61.300 0.359 0.000 1.093 9 I CB 2.251 40.428 38.000 0.295 0.000 1.267 9 I HN 0.369 nan 8.210 nan 0.000 0.431 10 L N 6.897 128.285 121.223 0.276 0.000 2.318 10 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 10 L C 0.048 177.009 176.870 0.151 0.000 1.008 10 L CA -0.277 54.679 54.840 0.192 0.000 0.846 10 L CB 0.992 43.134 42.059 0.138 0.000 1.220 10 L HN 0.504 nan 8.230 nan 0.000 0.423 11 R N 4.472 125.014 120.500 0.069 0.000 2.351 11 R HA 0.421 4.761 4.340 -0.000 0.000 0.321 11 R C -0.192 176.071 176.300 -0.061 0.000 1.182 11 R CA 0.203 56.239 56.100 -0.106 0.000 1.011 11 R CB 0.332 30.305 30.300 -0.545 0.000 1.048 11 R HN 0.804 nan 8.270 nan 0.000 0.490 12 A N 3.785 126.603 122.820 -0.004 0.000 3.126 12 A HA 0.260 4.580 4.320 -0.000 0.000 0.268 12 A C 0.680 178.258 177.584 -0.011 0.000 1.605 12 A CA -0.382 51.659 52.037 0.005 0.000 1.305 12 A CB -0.114 18.903 19.000 0.029 0.000 1.160 12 A HN 0.857 nan 8.150 nan 0.000 0.609 13 R N 0.320 120.795 120.500 -0.042 0.000 2.538 13 R HA 0.475 4.815 4.340 -0.000 0.000 0.282 13 R C 1.232 177.523 176.300 -0.016 0.000 1.009 13 R CA 0.890 56.966 56.100 -0.040 0.000 1.063 13 R CB -1.403 28.858 30.300 -0.064 0.000 0.945 13 R HN 2.341 nan 8.270 nan 0.000 0.414 14 S N -1.220 114.473 115.700 -0.011 0.000 3.018 14 S HA 0.097 4.567 4.470 -0.000 0.000 0.274 14 S C 0.785 175.381 174.600 -0.007 0.000 1.300 14 S CA 1.279 59.474 58.200 -0.008 0.000 1.179 14 S CB -2.022 61.174 63.200 -0.006 0.000 1.427 14 S HN 2.573 nan 8.310 nan 0.000 0.668 15 A N 2.008 124.828 122.820 -0.001 0.000 2.302 15 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 15 A C -1.786 175.799 177.584 0.002 0.000 1.235 15 A CA -1.168 50.870 52.037 0.001 0.000 0.876 15 A CB 0.211 19.217 19.000 0.009 0.000 1.133 15 A HN 0.359 nan 8.150 nan 0.000 0.533 16 P HA -0.001 nan 4.420 nan 0.000 0.266 16 P C 0.858 178.161 177.300 0.005 0.000 1.195 16 P CA 0.424 63.521 63.100 -0.004 0.000 0.768 16 P CB 0.579 32.273 31.700 -0.011 0.000 0.838 17 T N -2.282 112.277 114.554 0.009 0.000 3.129 17 T HA 0.030 4.380 4.350 -0.000 0.000 0.251 17 T C 0.540 175.248 174.700 0.013 0.000 1.117 17 T CA 0.097 62.208 62.100 0.018 0.000 1.034 17 T CB -0.218 68.667 68.868 0.029 0.000 0.968 17 T HN 0.308 nan 8.240 nan 0.000 0.526 18 D N 0.700 121.102 120.400 0.004 0.000 2.264 18 D HA 0.296 4.936 4.640 -0.000 0.000 0.249 18 D C 0.652 176.951 176.300 -0.002 0.000 1.070 18 D CA -0.188 53.813 54.000 0.001 0.000 0.912 18 D CB 2.124 42.921 40.800 -0.004 0.000 1.193 18 D HN 0.036 nan 8.370 nan 0.000 0.427 19 S N 1.769 117.468 115.700 -0.002 0.000 2.357 19 S HA -0.178 4.292 4.470 -0.000 0.000 0.221 19 S C 1.533 176.127 174.600 -0.010 0.000 1.031 19 S CA 0.923 59.120 58.200 -0.005 0.000 0.982 19 S CB 0.013 63.211 63.200 -0.003 0.000 0.853 19 S HN 0.503 nan 8.310 nan 0.000 0.458 20 Q N 1.762 121.557 119.800 -0.010 0.000 2.016 20 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 20 Q C 2.321 178.311 176.000 -0.016 0.000 0.978 20 Q CA 2.428 58.223 55.803 -0.012 0.000 0.833 20 Q CB -0.758 27.974 28.738 -0.010 0.000 0.895 20 Q HN 0.446 nan 8.270 nan 0.000 0.427 21 R N 0.327 120.818 120.500 -0.015 0.000 2.159 21 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 21 R C 2.190 178.476 176.300 -0.023 0.000 1.131 21 R CA 1.497 57.585 56.100 -0.019 0.000 0.982 21 R CB -1.548 28.741 30.300 -0.017 0.000 0.868 21 R HN 0.446 nan 8.270 nan 0.000 0.453 22 L N 0.131 121.341 121.223 -0.020 0.000 2.005 22 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 22 L C 2.524 179.376 176.870 -0.030 0.000 1.072 22 L CA 1.594 56.419 54.840 -0.024 0.000 0.744 22 L CB -0.203 41.844 42.059 -0.019 0.000 0.895 22 L HN 0.393 nan 8.230 nan 0.000 0.433 23 L N -0.557 120.650 121.223 -0.028 0.000 2.079 23 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 23 L C 2.054 178.906 176.870 -0.030 0.000 1.081 23 L CA 1.287 56.109 54.840 -0.029 0.000 0.752 23 L CB -0.848 41.197 42.059 -0.024 0.000 0.896 23 L HN 0.329 nan 8.230 nan 0.000 0.433 24 D N -0.371 120.011 120.400 -0.029 0.000 2.264 24 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 24 D C 1.831 178.105 176.300 -0.043 0.000 0.966 24 D CA 0.814 54.795 54.000 -0.031 0.000 0.864 24 D CB -0.065 40.719 40.800 -0.028 0.000 0.933 24 D HN 0.291 nan 8.370 nan 0.000 0.499 25 E N 0.278 120.449 120.200 -0.049 0.000 2.489 25 E HA 0.025 4.374 4.350 -0.000 0.000 0.193 25 E C 0.532 177.088 176.600 -0.072 0.000 1.057 25 E CA -0.187 56.170 56.400 -0.071 0.000 0.866 25 E CB 0.405 30.065 29.700 -0.067 0.000 0.916 25 E HN 0.266 nan 8.360 nan 0.000 0.500 26 I N 1.661 122.202 120.570 -0.048 0.000 2.705 26 I HA -0.023 4.147 4.170 -0.000 0.000 0.291 26 I C 1.349 177.455 176.117 -0.019 0.000 1.146 26 I CA 0.805 62.086 61.300 -0.031 0.000 1.383 26 I CB -0.981 37.002 38.000 -0.028 0.000 1.454 26 I HN 0.179 nan 8.210 nan 0.000 0.581 27 G N 4.545 113.346 108.800 0.002 0.000 2.136 27 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.242 27 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.242 27 G C 0.615 175.434 174.900 -0.135 0.000 0.989 27 G CA 0.044 45.165 45.100 0.036 0.000 0.682 27 G HN 0.890 nan 8.290 nan 0.000 0.522 28 G N -1.200 107.453 108.800 -0.245 0.000 2.525 28 G HA2 0.687 4.647 3.960 -0.000 0.000 0.287 28 G HA3 0.687 4.647 3.960 -0.000 0.000 0.287 28 G C 1.155 175.769 174.900 -0.477 0.000 1.350 28 G CA 0.976 45.918 45.100 -0.263 0.000 1.039 28 G HN 1.202 nan 8.290 nan 0.000 0.513 29 K N -1.428 118.814 120.400 -0.264 0.000 2.044 29 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 29 K C 1.355 177.824 176.600 -0.219 0.000 1.049 29 K CA 1.715 57.883 56.287 -0.199 0.000 0.927 29 K CB -1.493 30.955 32.500 -0.088 0.000 0.713 29 K HN 0.769 nan 8.250 nan 0.000 0.443 30 C N 1.179 120.371 119.300 -0.179 0.000 2.347 30 C HA 0.452 4.912 4.460 -0.000 0.000 0.353 30 C C 0.069 174.949 174.990 -0.184 0.000 1.273 30 C CA -1.314 57.642 59.018 -0.104 0.000 1.861 30 C CB -0.651 27.062 27.740 -0.045 0.000 2.420 30 C HN 0.544 nan 8.230 nan 0.000 0.542 31 H N 2.455 121.522 119.070 -0.006 0.000 3.014 31 H HA 0.078 4.634 4.556 -0.000 0.000 0.266 31 H C 1.100 176.412 175.328 -0.027 0.000 1.455 31 H CA 0.044 56.081 56.048 -0.018 0.000 1.402 31 H CB 0.499 30.246 29.762 -0.026 0.000 1.626 31 H HN 0.761 nan 8.280 nan 0.000 0.520 32 T N 1.784 116.347 114.554 0.015 0.000 2.929 32 T HA -0.155 4.195 4.350 -0.000 0.000 0.271 32 T C 1.993 176.673 174.700 -0.035 0.000 1.085 32 T CA 1.013 63.106 62.100 -0.011 0.000 1.125 32 T CB 0.171 69.019 68.868 -0.035 0.000 0.874 32 T HN 0.670 nan 8.240 nan 0.000 0.494 33 E N 2.105 122.294 120.200 -0.018 0.000 2.160 33 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 33 E C 2.192 178.687 176.600 -0.174 0.000 0.991 33 E CA 1.192 57.529 56.400 -0.105 0.000 0.810 33 E CB -0.834 28.899 29.700 0.056 0.000 0.742 33 E HN 0.749 nan 8.360 nan 0.000 0.466 34 I N -1.558 119.029 120.570 0.029 0.000 2.830 34 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 34 I C 2.279 178.403 176.117 0.011 0.000 1.230 34 I CA 0.576 61.931 61.300 0.091 0.000 1.480 34 I CB -0.213 37.800 38.000 0.023 0.000 1.095 34 I HN -0.085 nan 8.210 nan 0.000 0.455 35 L N 1.359 122.558 121.223 -0.040 0.000 2.005 35 L HA -0.054 4.285 4.340 -0.000 0.000 0.207 35 L C 3.089 179.911 176.870 -0.080 0.000 1.072 35 L CA 1.361 56.179 54.840 -0.037 0.000 0.744 35 L CB -0.957 41.084 42.059 -0.031 0.000 0.895 35 L HN 0.372 nan 8.230 nan 0.000 0.433 36 A N -0.121 122.590 122.820 -0.182 0.000 1.908 36 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 36 A C 1.971 179.431 177.584 -0.206 0.000 1.181 36 A CA 1.935 53.832 52.037 -0.234 0.000 0.627 36 A CB -1.033 17.758 19.000 -0.348 0.000 0.818 36 A HN 0.515 nan 8.150 nan 0.000 0.445 37 H N -1.427 117.607 119.070 -0.060 0.000 2.387 37 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 37 H C 1.340 176.636 175.328 -0.053 0.000 1.090 37 H CA 0.493 56.504 56.048 -0.062 0.000 1.332 37 H CB -0.388 29.320 29.762 -0.089 0.000 1.386 37 H HN 0.477 nan 8.280 nan 0.000 0.516 42 S N 0.022 115.738 115.700 0.026 0.000 2.446 42 S HA 0.125 4.595 4.470 -0.000 0.000 0.225 42 S C 1.442 176.175 174.600 0.221 0.000 1.016 42 S CA 0.702 58.945 58.200 0.072 0.000 0.943 42 S CB 0.160 63.235 63.200 -0.207 0.000 0.786 42 S HN 0.051 nan 8.310 nan 0.000 0.508 43 L N -0.611 120.736 121.223 0.207 0.000 2.470 43 L HA 0.553 4.893 4.340 -0.000 0.000 0.219 43 L C -0.238 176.607 176.870 -0.040 0.000 1.071 43 L CA 0.373 55.280 54.840 0.111 0.000 0.850 43 L CB -0.495 41.640 42.059 0.126 0.000 1.040 43 L HN 0.280 nan 8.230 nan 0.000 0.475 44 F N -0.610 119.321 119.950 -0.032 0.000 2.495 44 F HA 0.513 5.040 4.527 -0.000 0.000 0.327 44 F C 0.852 176.568 175.800 -0.139 0.000 1.103 44 F CA -0.885 57.073 58.000 -0.070 0.000 0.949 44 F CB 1.735 40.671 39.000 -0.107 0.000 1.142 44 F HN -0.172 nan 8.300 nan 0.000 0.457 45 T N -1.185 113.371 114.554 0.004 0.000 2.844 45 T HA 0.643 4.993 4.350 -0.000 0.000 0.274 45 T C 0.956 175.609 174.700 -0.079 0.000 0.991 45 T CA -0.176 61.887 62.100 -0.062 0.000 0.983 45 T CB 1.308 70.117 68.868 -0.098 0.000 1.310 45 T HN 0.555 nan 8.240 nan 0.000 0.596 46 A N -0.253 122.511 122.820 -0.093 0.000 1.970 46 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 46 A C 2.715 180.266 177.584 -0.055 0.000 1.170 46 A CA 1.804 53.784 52.037 -0.095 0.000 0.645 46 A CB -1.706 17.251 19.000 -0.072 0.000 0.816 46 A HN 1.063 nan 8.150 nan 0.000 0.447 47 Q N -0.455 119.311 119.800 -0.056 0.000 2.049 47 Q HA 0.274 4.614 4.340 -0.000 0.000 0.198 47 Q C 1.271 177.238 176.000 -0.054 0.000 0.971 47 Q CA 1.854 57.627 55.803 -0.050 0.000 0.833 47 Q CB -0.693 28.007 28.738 -0.063 0.000 0.896 47 Q HN 1.301 nan 8.270 nan 0.000 0.434 48 S N -2.094 113.557 115.700 -0.082 0.000 2.671 48 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 48 S C -0.424 174.076 174.600 -0.166 0.000 1.166 48 S CA -0.322 57.805 58.200 -0.123 0.000 0.868 48 S CB -0.239 62.824 63.200 -0.229 0.000 1.190 48 S HN 1.085 nan 8.310 nan 0.000 0.494 49 H N 0.602 119.548 119.070 -0.207 0.000 2.679 49 H HA 0.717 5.273 4.556 -0.000 0.000 0.369 49 H C 0.073 175.272 175.328 -0.215 0.000 1.178 49 H CA -0.415 55.423 56.048 -0.351 0.000 1.419 49 H CB 0.339 29.832 29.762 -0.449 0.000 1.458 49 H HN 0.641 nan 8.280 nan 0.000 0.605 50 R N 1.129 121.627 120.500 -0.003 0.000 2.531 50 R HA 0.168 4.508 4.340 -0.000 0.000 0.273 50 R C -0.071 176.312 176.300 0.139 0.000 1.070 50 R CA -0.742 55.352 56.100 -0.010 0.000 1.112 50 R CB 0.689 30.940 30.300 -0.081 0.000 1.049 50 R HN 0.723 nan 8.270 nan 0.000 0.508 51 E N 1.641 121.877 120.200 0.060 0.000 2.277 51 E HA 0.037 4.387 4.350 -0.000 0.000 0.274 51 E C -0.544 176.100 176.600 0.074 0.000 1.022 51 E CA -0.271 56.180 56.400 0.085 0.000 0.853 51 E CB 0.737 30.460 29.700 0.039 0.000 1.086 51 E HN 0.504 nan 8.360 nan 0.000 0.397 52 D N 0.385 120.826 120.400 0.068 0.000 2.705 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.240 52 D C -1.067 175.293 176.300 0.100 0.000 1.137 52 D CA 0.588 54.628 54.000 0.067 0.000 0.677 52 D CB -1.023 39.812 40.800 0.059 0.000 1.049 52 D HN 0.058 nan 8.370 nan 0.000 0.427 53 V N 0.192 120.169 119.914 0.106 0.000 2.709 53 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 53 V C 0.265 176.428 176.094 0.115 0.000 1.062 53 V CA -0.796 61.607 62.300 0.172 0.000 0.901 53 V CB 2.832 34.811 31.823 0.260 0.000 1.003 53 V HN -0.029 nan 8.190 nan 0.000 0.425 54 V N 5.441 125.421 119.914 0.109 0.000 2.709 54 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 54 V C -0.678 175.426 176.094 0.017 0.000 1.062 54 V CA -0.557 61.738 62.300 -0.008 0.000 0.901 54 V CB 2.107 33.872 31.823 -0.096 0.000 1.003 54 V HN 0.765 nan 8.190 nan 0.000 0.425 55 I N 4.123 124.668 120.570 -0.042 0.000 2.436 55 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 55 I C -0.860 175.172 176.117 -0.142 0.000 1.010 55 I CA -0.377 60.935 61.300 0.019 0.000 1.098 55 I CB 1.191 39.281 38.000 0.149 0.000 1.266 55 I HN 0.648 nan 8.210 nan 0.000 0.434 56 H N 8.097 127.252 119.070 0.141 0.000 2.519 56 H HA 0.377 4.933 4.556 -0.000 0.000 0.316 56 H C -0.921 174.480 175.328 0.122 0.000 1.065 56 H CA -0.724 55.387 56.048 0.104 0.000 1.264 56 H CB 1.751 31.558 29.762 0.075 0.000 1.413 56 H HN 0.326 nan 8.280 nan 0.000 0.465 57 L N 4.548 125.890 121.223 0.198 0.000 2.280 57 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 57 L C 0.103 177.063 176.870 0.149 0.000 1.023 57 L CA -0.721 54.211 54.840 0.154 0.000 0.819 57 L CB 1.516 43.633 42.059 0.098 0.000 1.212 57 L HN 0.331 nan 8.230 nan 0.000 0.420 58 V N 5.329 125.341 119.914 0.163 0.000 2.320 58 V HA 0.273 4.393 4.120 -0.000 0.000 0.265 58 V C 0.223 176.374 176.094 0.096 0.000 1.048 58 V CA -0.589 61.802 62.300 0.152 0.000 0.865 58 V CB 1.327 33.294 31.823 0.239 0.000 1.043 58 V HN 0.405 nan 8.190 nan 0.000 0.474 59 L N 4.716 125.987 121.223 0.079 0.000 2.276 59 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 59 L C 1.123 178.023 176.870 0.049 0.000 1.061 59 L CA 0.727 55.598 54.840 0.052 0.000 0.807 59 L CB 0.956 43.042 42.059 0.045 0.000 1.177 59 L HN 0.614 nan 8.230 nan 0.000 0.429 60 E N 0.230 120.448 120.200 0.030 0.000 2.453 60 E HA 0.042 4.392 4.350 -0.000 0.000 0.211 60 E C 0.405 177.013 176.600 0.013 0.000 0.897 60 E CA 0.022 56.438 56.400 0.026 0.000 1.063 60 E CB 0.800 30.506 29.700 0.010 0.000 1.080 60 E HN 0.510 nan 8.360 nan 0.000 0.512 61 S N 1.770 117.474 115.700 0.005 0.000 3.716 61 S HA 0.032 4.502 4.470 -0.000 0.000 0.254 61 S C -0.206 174.391 174.600 -0.005 0.000 1.209 61 S CA 0.137 58.335 58.200 -0.003 0.000 1.026 61 S CB -0.435 62.761 63.200 -0.007 0.000 1.625 61 S HN 0.064 nan 8.310 nan 0.000 0.500 62 T N 2.149 116.697 114.554 -0.009 0.000 2.912 62 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 62 T C 1.416 176.090 174.700 -0.042 0.000 1.030 62 T CA -0.184 61.906 62.100 -0.016 0.000 1.020 62 T CB 1.357 70.222 68.868 -0.005 0.000 1.056 62 T HN 0.573 nan 8.240 nan 0.000 0.480 63 R N 1.800 122.268 120.500 -0.053 0.000 2.090 63 R HA 0.052 4.392 4.340 -0.000 0.000 0.228 63 R C 1.265 177.479 176.300 -0.143 0.000 1.110 63 R CA 2.577 58.631 56.100 -0.077 0.000 0.973 63 R CB -1.089 29.173 30.300 -0.063 0.000 0.869 63 R HN 0.911 nan 8.270 nan 0.000 0.440 64 D N -3.205 117.071 120.400 -0.207 0.000 2.912 64 D HA 0.109 4.749 4.640 -0.000 0.000 0.170 64 D C -0.366 175.642 176.300 -0.486 0.000 1.484 64 D CA -0.033 53.686 54.000 -0.468 0.000 1.542 64 D CB -0.287 40.083 40.800 -0.717 0.000 1.344 64 D HN 0.390 nan 8.370 nan 0.000 0.222 65 Y N 1.544 121.853 120.300 0.014 0.000 2.409 65 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 65 Y C 0.967 176.880 175.900 0.022 0.000 1.033 65 Y CA -1.370 56.742 58.100 0.019 0.000 1.094 65 Y CB 1.700 40.170 38.460 0.018 0.000 1.210 65 Y HN 0.090 nan 8.280 nan 0.000 0.456 66 S N 2.742 118.546 115.700 0.174 0.000 2.593 66 S HA 0.498 4.968 4.470 -0.000 0.000 0.269 66 S C -0.288 174.383 174.600 0.119 0.000 1.334 66 S CA -1.038 57.233 58.200 0.117 0.000 1.015 66 S CB 0.679 63.940 63.200 0.101 0.000 0.912 66 S HN 0.547 nan 8.310 nan 0.000 0.541 67 R N 1.301 121.856 120.500 0.092 0.000 2.338 67 R HA 0.464 4.804 4.340 -0.000 0.000 0.317 67 R C -0.746 175.604 176.300 0.084 0.000 0.968 67 R CA -0.416 55.733 56.100 0.082 0.000 0.849 67 R CB 1.086 31.426 30.300 0.067 0.000 1.128 67 R HN 0.705 nan 8.270 nan 0.000 0.448 68 T N 4.147 118.751 114.554 0.083 0.000 2.743 68 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 68 T C 0.392 175.151 174.700 0.099 0.000 0.972 68 T CA -0.419 61.741 62.100 0.100 0.000 0.967 68 T CB 0.527 69.452 68.868 0.095 0.000 0.926 68 T HN 0.286 nan 8.240 nan 0.000 0.459 69 I N 3.550 124.181 120.570 0.102 0.000 2.306 69 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 69 I C 0.678 176.852 176.117 0.095 0.000 1.036 69 I CA -0.191 61.159 61.300 0.083 0.000 1.221 69 I CB 1.066 39.101 38.000 0.059 0.000 1.385 69 I HN 0.474 nan 8.210 nan 0.000 0.472 70 T N 5.970 120.580 114.554 0.094 0.000 2.771 70 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 70 T C -0.008 174.692 174.700 0.001 0.000 0.954 70 T CA -0.391 61.737 62.100 0.047 0.000 1.045 70 T CB 0.936 69.868 68.868 0.106 0.000 0.917 70 T HN 0.169 nan 8.240 nan 0.000 0.484 71 V N 4.252 124.146 119.914 -0.033 0.000 2.448 71 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 71 V C -0.141 175.930 176.094 -0.039 0.000 1.025 71 V CA -0.932 61.358 62.300 -0.017 0.000 0.859 71 V CB 1.687 33.519 31.823 0.014 0.000 0.988 71 V HN 0.853 nan 8.190 nan 0.000 0.431 72 E N 2.791 122.968 120.200 -0.039 0.000 2.145 72 E HA 0.555 4.904 4.350 -0.000 0.000 0.262 72 E C 0.877 177.431 176.600 -0.076 0.000 0.883 72 E CA -0.355 56.019 56.400 -0.043 0.000 0.748 72 E CB 1.812 31.493 29.700 -0.033 0.000 1.140 72 E HN 0.766 nan 8.360 nan 0.000 0.417 73 A N 3.919 126.694 122.820 -0.074 0.000 1.958 73 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 73 A C 1.679 179.078 177.584 -0.308 0.000 1.178 73 A CA 1.756 53.690 52.037 -0.173 0.000 0.642 73 A CB -0.379 18.577 19.000 -0.074 0.000 0.816 73 A HN 0.532 nan 8.150 nan 0.000 0.453 74 N N -0.080 118.525 118.700 -0.159 0.000 2.104 74 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 74 N C 1.582 176.988 175.510 -0.173 0.000 1.024 74 N CA 1.659 54.629 53.050 -0.135 0.000 0.853 74 N CB -0.256 38.209 38.487 -0.036 0.000 1.008 74 N HN 0.593 nan 8.380 nan 0.000 0.424 75 E N 0.703 120.821 120.200 -0.138 0.000 2.079 75 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 75 E C 1.619 178.150 176.600 -0.115 0.000 0.961 75 E CA 0.080 56.421 56.400 -0.099 0.000 0.823 75 E CB -1.042 28.625 29.700 -0.055 0.000 0.789 75 E HN 0.303 nan 8.360 nan 0.000 0.459 82 F N 0.986 120.800 119.950 -0.226 0.000 2.843 82 F HA -0.308 4.219 4.527 -0.000 0.000 0.409 82 F C 0.557 176.181 175.800 -0.292 0.000 0.603 82 F CA 1.407 59.071 58.000 -0.562 0.000 0.943 82 F CB -2.497 35.962 39.000 -0.902 0.000 1.548 82 F HN 0.721 nan 8.300 nan 0.000 0.286 83 H N -0.254 118.547 119.070 -0.449 0.000 2.607 83 H HA 0.451 5.007 4.556 -0.000 0.000 0.367 83 H C 1.264 176.485 175.328 -0.178 0.000 1.181 83 H CA -0.164 55.718 56.048 -0.276 0.000 1.402 83 H CB 0.571 30.146 29.762 -0.311 0.000 1.474 83 H HN 0.414 nan 8.280 nan 0.000 0.596 84 E N 1.523 121.637 120.200 -0.143 0.000 2.086 84 E HA -0.334 4.016 4.350 -0.000 0.000 0.205 84 E C 2.191 178.639 176.600 -0.254 0.000 1.027 84 E CA 1.842 58.113 56.400 -0.215 0.000 0.830 84 E CB -0.296 29.317 29.700 -0.147 0.000 0.751 84 E HN 0.813 nan 8.360 nan 0.000 0.456 85 A N 0.578 123.263 122.820 -0.225 0.000 1.972 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 85 A C 2.264 179.653 177.584 -0.326 0.000 1.169 85 A CA 1.757 53.675 52.037 -0.199 0.000 0.635 85 A CB -0.572 18.416 19.000 -0.019 0.000 0.810 85 A HN 0.400 nan 8.150 nan 0.000 0.446 86 A N -0.174 122.229 122.820 -0.695 0.000 1.854 86 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 86 A C 2.120 179.553 177.584 -0.251 0.000 1.192 86 A CA 1.407 53.157 52.037 -0.477 0.000 0.611 86 A CB -0.594 18.033 19.000 -0.621 0.000 0.832 86 A HN 0.447 nan 8.150 nan 0.000 0.442 87 L N -0.188 120.880 121.223 -0.257 0.000 2.141 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 87 L C 2.312 179.115 176.870 -0.112 0.000 1.094 87 L CA 0.432 55.190 54.840 -0.137 0.000 0.763 87 L CB -0.412 41.565 42.059 -0.136 0.000 0.908 87 L HN 0.304 nan 8.230 nan 0.000 0.437 88 I N 0.429 120.913 120.570 -0.144 0.000 2.226 88 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 88 I C 2.819 178.890 176.117 -0.077 0.000 1.100 88 I CA 1.537 62.774 61.300 -0.105 0.000 1.374 88 I CB -1.226 36.706 38.000 -0.112 0.000 1.057 88 I HN 0.197 nan 8.210 nan 0.000 0.413 89 A N 0.561 123.329 122.820 -0.087 0.000 1.933 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 89 A C 2.265 179.826 177.584 -0.038 0.000 1.175 89 A CA 1.236 53.239 52.037 -0.057 0.000 0.628 89 A CB -0.766 18.198 19.000 -0.060 0.000 0.814 89 A HN 0.326 nan 8.150 nan 0.000 0.444 90 L N -0.245 120.954 121.223 -0.039 0.000 2.042 90 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 90 L C 2.403 179.268 176.870 -0.009 0.000 1.076 90 L CA 1.558 56.389 54.840 -0.016 0.000 0.749 90 L CB -0.574 41.482 42.059 -0.005 0.000 0.893 90 L HN 0.424 nan 8.230 nan 0.000 0.432 91 L N -1.449 119.765 121.223 -0.016 0.000 2.056 91 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 91 L C 2.557 179.423 176.870 -0.006 0.000 1.078 91 L CA 1.288 56.123 54.840 -0.007 0.000 0.749 91 L CB -0.815 41.236 42.059 -0.014 0.000 0.901 91 L HN 0.327 nan 8.230 nan 0.000 0.433 92 V N -1.647 118.259 119.914 -0.014 0.000 2.407 92 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 92 V C 2.472 178.564 176.094 -0.004 0.000 1.055 92 V CA 1.950 64.244 62.300 -0.010 0.000 1.049 92 V CB -0.674 31.139 31.823 -0.016 0.000 0.662 92 V HN 0.433 nan 8.190 nan 0.000 0.455 93 K N 0.798 121.196 120.400 -0.004 0.000 2.057 93 K HA -0.078 4.241 4.320 -0.000 0.000 0.207 93 K C 2.227 178.830 176.600 0.006 0.000 1.049 93 K CA 1.659 57.946 56.287 0.000 0.000 0.931 93 K CB -0.517 31.982 32.500 -0.001 0.000 0.714 93 K HN 0.603 nan 8.250 nan 0.000 0.440 94 A N 1.058 123.883 122.820 0.008 0.000 1.898 94 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 94 A C 1.974 179.569 177.584 0.018 0.000 1.181 94 A CA 0.974 53.020 52.037 0.015 0.000 0.620 94 A CB -0.433 18.578 19.000 0.019 0.000 0.819 94 A HN 0.246 nan 8.150 nan 0.000 0.442 95 L N 0.223 121.455 121.223 0.016 0.000 2.141 95 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 95 L C 1.651 178.532 176.870 0.018 0.000 1.094 95 L CA 1.785 56.636 54.840 0.019 0.000 0.763 95 L CB -1.617 40.451 42.059 0.015 0.000 0.908 95 L HN 0.339 nan 8.230 nan 0.000 0.437 96 D N -0.054 120.353 120.400 0.012 0.000 2.219 96 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 96 D C 2.187 178.495 176.300 0.013 0.000 0.970 96 D CA 1.179 55.186 54.000 0.011 0.000 0.851 96 D CB 0.215 41.019 40.800 0.007 0.000 0.943 96 D HN 0.238 nan 8.370 nan 0.000 0.488 97 A N 0.512 123.340 122.820 0.014 0.000 2.066 97 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 97 A C 2.163 179.758 177.584 0.019 0.000 1.157 97 A CA 1.570 53.616 52.037 0.015 0.000 0.670 97 A CB -0.292 18.716 19.000 0.014 0.000 0.804 97 A HN 0.260 nan 8.150 nan 0.000 0.453 98 S N -0.818 114.896 115.700 0.024 0.000 2.548 98 S HA 0.112 4.582 4.470 -0.000 0.000 0.215 98 S C 0.667 175.289 174.600 0.038 0.000 0.976 98 S CA 0.416 58.635 58.200 0.032 0.000 0.908 98 S CB -0.762 62.461 63.200 0.039 0.000 0.781 98 S HN 0.618 nan 8.310 nan 0.000 0.519 99 V N 2.648 122.581 119.914 0.031 0.000 2.493 99 V HA 0.529 4.649 4.120 -0.000 0.000 0.292 99 V C 0.672 176.787 176.094 0.035 0.000 1.016 99 V CA 1.318 63.638 62.300 0.033 0.000 1.097 99 V CB -0.511 31.326 31.823 0.023 0.000 0.947 99 V HN 1.075 nan 8.190 nan 0.000 0.479 103 K N 0.335 120.271 120.400 -0.775 0.000 2.448 103 K HA 0.528 4.847 4.320 -0.000 0.000 0.278 103 K C 0.800 177.180 176.600 -0.366 0.000 1.009 103 K CA 0.853 56.617 56.287 -0.873 0.000 0.995 103 K CB -0.269 31.831 32.500 -0.666 0.000 0.917 103 K HN 1.250 nan 8.250 nan 0.000 0.481 104 E N -2.109 117.934 120.200 -0.262 0.000 2.513 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.257 104 E C 0.247 176.785 176.600 -0.104 0.000 1.098 104 E CA 1.504 57.824 56.400 -0.135 0.000 0.752 104 E CB -2.748 26.890 29.700 -0.102 0.000 1.324 104 E HN 1.177 nan 8.360 nan 0.000 0.403 105 Q N -0.465 119.270 119.800 -0.108 0.000 2.215 105 Q HA 0.714 5.054 4.340 -0.000 0.000 0.256 105 Q C 0.150 176.128 176.000 -0.036 0.000 0.972 105 Q CA -0.020 55.742 55.803 -0.068 0.000 0.889 105 Q CB 1.404 nan 28.738 nan 0.000 1.281 105 Q HN 0.099 nan 8.270 nan 0.000 0.456 106 T N 1.753 116.294 114.554 -0.021 0.000 2.848 106 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 106 T C -0.858 173.842 174.700 0.000 0.000 0.995 106 T CA -0.407 61.690 62.100 -0.005 0.000 0.970 106 T CB 0.861 69.728 68.868 -0.001 0.000 0.976 106 T HN 0.580 nan 8.240 nan 0.000 0.441 107 R N 1.878 122.383 120.500 0.008 0.000 2.514 107 R HA 0.498 4.838 4.340 -0.000 0.000 0.296 107 R C -1.183 175.125 176.300 0.013 0.000 1.012 107 R CA -0.728 55.377 56.100 0.009 0.000 0.897 107 R CB 2.057 32.363 30.300 0.010 0.000 1.184 107 R HN 0.388 nan 8.270 nan 0.000 0.440 108 V N 4.427 124.347 119.914 0.010 0.000 2.439 108 V HA 0.018 4.138 4.120 -0.000 0.000 0.271 108 V C 1.324 177.424 176.094 0.010 0.000 1.040 108 V CA -0.011 62.295 62.300 0.011 0.000 1.002 108 V CB 1.135 32.963 31.823 0.008 0.000 1.000 108 V HN 0.656 nan 8.190 nan 0.000 0.477 109 V N 4.083 124.004 119.914 0.012 0.000 2.379 109 V HA 0.004 4.124 4.120 -0.000 0.000 0.243 109 V C 0.716 176.815 176.094 0.007 0.000 1.035 109 V CA 1.485 63.791 62.300 0.010 0.000 1.035 109 V CB -0.527 31.304 31.823 0.012 0.000 0.673 109 V HN 1.078 nan 8.190 nan 0.000 0.457 110 Q N -1.256 118.547 119.800 0.006 0.000 2.685 110 Q HA 0.398 4.738 4.340 -0.000 0.000 0.301 110 Q C -3.204 172.796 176.000 -0.001 0.000 0.924 110 Q CA -2.083 53.722 55.803 0.003 0.000 0.755 110 Q CB 1.319 30.059 28.738 0.002 0.000 1.470 110 Q HN -0.020 nan 8.270 nan 0.000 0.434 111 P HA 0.036 nan 4.420 nan 0.000 0.256 111 P C 0.381 177.671 177.300 -0.016 0.000 1.173 111 P CA 2.271 65.365 63.100 -0.010 0.000 0.768 111 P CB -0.117 31.576 31.700 -0.013 0.000 0.758 112 G N 1.883 110.674 108.800 -0.014 0.000 2.198 112 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 112 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 112 G C -0.513 174.380 174.900 -0.012 0.000 1.042 112 G CA -0.230 44.858 45.100 -0.020 0.000 0.791 112 G HN 0.581 nan 8.290 nan 0.000 0.502 113 L N 0.168 121.390 121.223 -0.001 0.000 2.470 113 L HA 0.851 5.191 4.340 -0.000 0.000 0.268 113 L C -0.376 176.503 176.870 0.016 0.000 0.964 113 L CA -0.229 54.616 54.840 0.008 0.000 0.839 113 L CB 2.377 44.441 42.059 0.008 0.000 1.276 113 L HN 0.150 nan 8.230 nan 0.000 0.403 114 T N 3.386 117.955 114.554 0.026 0.000 2.933 114 T HA 0.606 4.956 4.350 -0.000 0.000 0.305 114 T C -1.662 173.063 174.700 0.042 0.000 1.092 114 T CA -0.451 61.669 62.100 0.032 0.000 1.008 114 T CB 2.156 71.048 68.868 0.040 0.000 1.102 114 T HN 0.442 nan 8.240 nan 0.000 0.469 115 V N 3.655 123.591 119.914 0.036 0.000 2.604 115 V HA 0.785 4.905 4.120 -0.000 0.000 0.305 115 V C -1.165 174.950 176.094 0.036 0.000 1.043 115 V CA -0.592 61.733 62.300 0.041 0.000 0.888 115 V CB 1.535 33.380 31.823 0.036 0.000 0.995 115 V HN 0.809 nan 8.190 nan 0.000 0.429 116 R N 2.864 123.388 120.500 0.041 0.000 2.673 116 R HA 0.486 4.825 4.340 -0.000 0.000 0.281 116 R C -0.386 175.930 176.300 0.028 0.000 0.991 116 R CA -0.324 55.791 56.100 0.025 0.000 0.896 116 R CB 2.148 32.462 30.300 0.024 0.000 1.201 116 R HN 0.753 nan 8.270 nan 0.000 0.457 117 T N -0.355 114.199 114.554 -0.001 0.000 3.256 117 T HA 0.310 4.660 4.350 -0.000 0.000 0.237 117 T C 0.517 175.208 174.700 -0.016 0.000 0.908 117 T CA -0.307 61.794 62.100 0.002 0.000 0.966 117 T CB -0.464 68.359 68.868 -0.075 0.000 1.134 117 T HN 0.387 nan 8.240 nan 0.000 0.573 118 I N 0.894 121.470 120.570 0.010 0.000 2.498 118 I HA 0.536 4.706 4.170 -0.000 0.000 0.301 118 I C 0.445 176.588 176.117 0.044 0.000 0.984 118 I CA -0.755 60.548 61.300 0.005 0.000 1.204 118 I CB 1.910 39.900 38.000 -0.017 0.000 1.362 118 I HN 0.318 nan 8.210 nan 0.000 0.471 119 S N 4.255 119.984 115.700 0.048 0.000 2.608 119 S HA 0.060 4.530 4.470 -0.000 0.000 0.261 119 S C 0.850 175.512 174.600 0.104 0.000 1.314 119 S CA -0.039 58.215 58.200 0.091 0.000 0.992 119 S CB 0.584 63.833 63.200 0.081 0.000 0.935 119 S HN 0.570 nan 8.310 nan 0.000 0.564 120 F N 2.332 122.288 119.950 0.010 0.000 2.051 120 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 120 F C 2.430 178.221 175.800 -0.015 0.000 1.122 120 F CA 2.377 60.378 58.000 0.000 0.000 1.201 120 F CB -0.560 38.448 39.000 0.013 0.000 0.978 120 F HN 0.773 nan 8.300 nan 0.000 0.472 121 E N 0.936 121.117 120.200 -0.033 0.000 2.150 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 121 E C 2.316 178.822 176.600 -0.156 0.000 0.985 121 E CA 1.124 57.438 56.400 -0.144 0.000 0.814 121 E CB -1.346 28.359 29.700 0.007 0.000 0.752 121 E HN 0.488 nan 8.360 nan 0.000 0.466 122 A N 1.654 124.419 122.820 -0.092 0.000 1.933 122 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 122 A C 2.269 179.768 177.584 -0.141 0.000 1.175 122 A CA 1.396 53.381 52.037 -0.087 0.000 0.628 122 A CB -0.610 18.363 19.000 -0.044 0.000 0.814 122 A HN 0.247 nan 8.150 nan 0.000 0.444 123 L N -0.494 120.611 121.223 -0.197 0.000 2.109 123 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 123 L C 2.284 178.963 176.870 -0.319 0.000 1.086 123 L CA 1.278 55.966 54.840 -0.253 0.000 0.760 123 L CB -0.334 41.561 42.059 -0.274 0.000 0.910 123 L HN 0.394 nan 8.230 nan 0.000 0.437 124 L N -0.798 120.177 121.223 -0.414 0.000 1.989 124 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 124 L C 2.519 179.251 176.870 -0.231 0.000 1.071 124 L CA 1.580 56.193 54.840 -0.378 0.000 0.749 124 L CB -1.473 40.313 42.059 -0.456 0.000 0.890 124 L HN 0.473 nan 8.230 nan 0.000 0.431 125 G N -0.506 108.183 108.800 -0.185 0.000 2.513 125 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 125 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 125 G C 1.364 176.202 174.900 -0.104 0.000 1.160 125 G CA 0.963 45.989 45.100 -0.124 0.000 0.767 125 G HN 0.444 nan 8.290 nan 0.000 0.571 126 E N 0.091 120.227 120.200 -0.105 0.000 2.023 126 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 126 E C 2.662 179.240 176.600 -0.035 0.000 1.003 126 E CA 0.945 57.306 56.400 -0.067 0.000 0.809 126 E CB -0.317 29.339 29.700 -0.074 0.000 0.755 126 E HN 0.401 nan 8.360 nan 0.000 0.449 127 L N 0.661 121.832 121.223 -0.087 0.000 2.131 127 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 127 L C 2.557 179.458 176.870 0.052 0.000 1.092 127 L CA 0.800 55.621 54.840 -0.031 0.000 0.759 127 L CB -0.488 41.402 42.059 -0.281 0.000 0.903 127 L HN 0.148 nan 8.230 nan 0.000 0.435 128 A N -0.372 122.412 122.820 -0.060 0.000 2.076 128 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 128 A C 2.273 179.802 177.584 -0.091 0.000 1.160 128 A CA 1.715 53.704 52.037 -0.080 0.000 0.653 128 A CB -0.477 18.458 19.000 -0.108 0.000 0.801 128 A HN 0.508 nan 8.150 nan 0.000 0.455 129 E N -1.387 118.754 120.200 -0.099 0.000 2.085 129 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 129 E C 1.291 177.639 176.600 -0.419 0.000 0.994 129 E CA 1.663 57.913 56.400 -0.249 0.000 0.801 129 E CB -0.062 29.499 29.700 -0.231 0.000 0.743 129 E HN 0.870 nan 8.360 nan 0.000 0.453 130 H N -2.537 116.498 119.070 -0.059 0.000 3.400 130 H HA 0.214 4.770 4.556 -0.000 0.000 0.251 130 H C -0.106 175.068 175.328 -0.256 0.000 1.040 130 H CA -0.320 55.626 56.048 -0.171 0.000 1.175 130 H CB 0.601 30.218 29.762 -0.241 0.000 1.487 130 H HN 0.044 nan 8.280 nan 0.000 0.505 131 H N 0.472 119.537 119.070 -0.008 0.000 2.482 131 H HA 0.304 4.860 4.556 -0.000 0.000 0.344 131 H C -0.048 175.178 175.328 -0.171 0.000 1.151 131 H CA -0.302 55.699 56.048 -0.079 0.000 1.300 131 H CB 1.520 31.226 29.762 -0.093 0.000 1.494 131 H HN 0.088 nan 8.280 nan 0.000 0.542 132 S N 2.678 118.307 115.700 -0.118 0.000 2.448 132 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 132 S C 0.193 174.453 174.600 -0.567 0.000 1.195 132 S CA -0.674 57.318 58.200 -0.346 0.000 1.051 132 S CB 0.011 63.011 63.200 -0.332 0.000 0.948 132 S HN 0.211 nan 8.310 nan 0.000 0.493 133 L N 4.250 125.140 121.223 -0.555 0.000 2.312 133 L HA 0.532 4.871 4.340 -0.000 0.000 0.281 133 L C -0.561 175.910 176.870 -0.666 0.000 1.070 133 L CA 0.196 54.749 54.840 -0.478 0.000 0.805 133 L CB 0.210 42.113 42.059 -0.260 0.000 1.174 133 L HN 0.584 nan 8.230 nan 0.000 0.434 138 K N 2.216 122.631 120.400 0.025 0.000 2.360 138 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 138 K C 1.456 178.065 176.600 0.015 0.000 1.046 138 K CA 0.972 57.268 56.287 0.014 0.000 0.940 138 K CB 0.362 32.865 32.500 0.005 0.000 0.748 138 K HN 0.097 nan 8.250 nan 0.000 0.465 139 K N 1.103 121.515 120.400 0.021 0.000 2.367 139 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 139 K C 0.518 177.134 176.600 0.027 0.000 1.027 139 K CA -0.002 56.297 56.287 0.020 0.000 1.075 139 K CB 0.257 32.769 32.500 0.020 0.000 0.845 139 K HN 0.291 nan 8.250 nan 0.000 0.529 140 G N 0.666 109.487 108.800 0.034 0.000 2.634 140 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.255 140 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.255 140 G C -0.591 174.331 174.900 0.036 0.000 1.205 140 G CA -0.560 44.566 45.100 0.044 0.000 0.884 140 G HN 0.203 nan 8.290 nan 0.000 0.549 141 D N -0.561 119.864 120.400 0.042 0.000 2.423 141 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 141 D C 0.763 177.075 176.300 0.021 0.000 1.142 141 D CA 0.436 54.455 54.000 0.032 0.000 0.884 141 D CB 1.166 41.990 40.800 0.039 0.000 1.199 141 D HN 0.241 nan 8.370 nan 0.000 0.438 142 S N 1.618 117.324 115.700 0.010 0.000 2.533 142 S HA 0.012 4.482 4.470 -0.000 0.000 0.282 142 S C 1.561 176.155 174.600 -0.010 0.000 1.304 142 S CA -0.649 57.550 58.200 -0.002 0.000 1.063 142 S CB 0.224 63.420 63.200 -0.005 0.000 0.881 142 S HN 0.470 nan 8.310 nan 0.000 0.493 143 I N 5.266 125.821 120.570 -0.025 0.000 2.399 143 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 143 I C 2.317 178.411 176.117 -0.039 0.000 1.146 143 I CA 1.366 62.639 61.300 -0.046 0.000 1.412 143 I CB -0.035 37.926 38.000 -0.064 0.000 1.076 143 I HN 0.746 nan 8.210 nan 0.000 0.432 144 R N 0.257 120.737 120.500 -0.034 0.000 2.148 144 R HA -0.132 4.208 4.340 -0.000 0.000 0.227 144 R C 1.403 177.699 176.300 -0.006 0.000 1.103 144 R CA 1.454 57.537 56.100 -0.029 0.000 0.983 144 R CB -0.240 30.038 30.300 -0.036 0.000 0.874 144 R HN 0.431 nan 8.270 nan 0.000 0.451 145 D N 0.557 120.957 120.400 -0.000 0.000 2.305 145 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 145 D C 0.996 177.308 176.300 0.019 0.000 0.974 145 D CA 0.445 54.452 54.000 0.012 0.000 0.871 145 D CB 0.114 40.922 40.800 0.013 0.000 0.947 145 D HN 0.294 nan 8.370 nan 0.000 0.516 146 I N -1.794 118.785 120.570 0.015 0.000 2.577 146 I HA 0.304 4.474 4.170 -0.000 0.000 0.300 146 I C 0.088 176.223 176.117 0.031 0.000 0.990 146 I CA -0.969 60.348 61.300 0.028 0.000 1.283 146 I CB 1.424 39.444 38.000 0.033 0.000 1.411 146 I HN -0.390 nan 8.210 nan 0.000 0.515 147 K N 6.345 126.775 120.400 0.050 0.000 2.263 147 K HA 0.365 4.685 4.320 -0.000 0.000 0.282 147 K C -0.381 176.269 176.600 0.082 0.000 1.089 147 K CA -0.698 55.624 56.287 0.059 0.000 0.907 147 K CB 0.527 33.063 32.500 0.059 0.000 1.148 147 K HN 0.578 nan 8.250 nan 0.000 0.470 148 I N 4.034 124.647 120.570 0.072 0.000 2.821 148 I HA -0.087 4.083 4.170 -0.000 0.000 0.294 148 I C 1.279 177.496 176.117 0.165 0.000 1.210 148 I CA 0.573 61.939 61.300 0.110 0.000 1.430 148 I CB -0.413 37.656 38.000 0.115 0.000 1.356 148 I HN 0.762 nan 8.210 nan 0.000 0.563 149 G N 8.359 117.313 108.800 0.258 0.000 2.651 149 G HA2 0.353 4.313 3.960 -0.000 0.000 0.260 149 G HA3 0.353 4.313 3.960 -0.000 0.000 0.260 149 G C -2.359 172.605 174.900 0.106 0.000 1.216 149 G CA -0.675 44.516 45.100 0.152 0.000 0.913 149 G HN 0.499 nan 8.290 nan 0.000 0.535 150 P HA 0.075 nan 4.420 nan 0.000 0.275 150 P C -0.002 177.306 177.300 0.014 0.000 1.228 150 P CA -0.398 62.721 63.100 0.032 0.000 0.786 150 P CB 0.556 32.261 31.700 0.008 0.000 0.927 151 N N 0.513 119.224 118.700 0.017 0.000 2.650 151 N HA -0.125 4.615 4.740 -0.000 0.000 0.272 151 N C -2.298 173.244 175.510 0.053 0.000 1.058 151 N CA 0.263 53.320 53.050 0.012 0.000 0.765 151 N CB -0.900 37.521 38.487 -0.109 0.000 0.902 151 N HN 0.313 nan 8.380 nan 0.000 0.551 152 P HA 0.256 nan 4.420 nan 0.000 0.282 152 P C -0.296 176.873 177.300 -0.218 0.000 1.249 152 P CA -0.511 62.538 63.100 -0.085 0.000 0.806 152 P CB 1.492 33.185 31.700 -0.012 0.000 0.984 153 C N 4.814 123.867 119.300 -0.412 0.000 2.396 153 C HA 0.656 5.116 4.460 -0.000 0.000 0.321 153 C C -1.058 173.676 174.990 -0.427 0.000 1.233 153 C CA -0.550 58.259 59.018 -0.350 0.000 1.440 153 C CB -0.885 26.703 27.740 -0.254 0.000 2.110 153 C HN 0.440 nan 8.230 nan 0.000 0.473 154 F N 6.635 126.575 119.950 -0.017 0.000 2.375 154 F HA 0.534 5.061 4.527 -0.000 0.000 0.361 154 F C 0.493 176.410 175.800 0.196 0.000 1.117 154 F CA -0.576 57.504 58.000 0.133 0.000 1.037 154 F CB 0.817 39.910 39.000 0.155 0.000 1.192 154 F HN 0.342 nan 8.300 nan 0.000 0.452 155 I N 4.971 125.726 120.570 0.308 0.000 2.496 155 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 155 I C -0.476 175.813 176.117 0.288 0.000 1.080 155 I CA -0.032 61.446 61.300 0.296 0.000 1.404 155 I CB 0.553 38.715 38.000 0.270 0.000 1.403 155 I HN 0.416 nan 8.210 nan 0.000 0.539 156 L N 6.461 127.841 121.223 0.262 0.000 2.406 156 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 156 L C 0.408 177.350 176.870 0.120 0.000 0.980 156 L CA -0.451 54.502 54.840 0.189 0.000 0.831 156 L CB 1.624 43.796 42.059 0.187 0.000 1.253 156 L HN 0.709 nan 8.230 nan 0.000 0.406 157 T N -0.309 114.292 114.554 0.077 0.000 2.862 157 T HA 0.448 4.798 4.350 -0.000 0.000 0.276 157 T C -0.045 174.678 174.700 0.039 0.000 0.974 157 T CA -0.548 61.564 62.100 0.020 0.000 0.966 157 T CB 0.606 69.475 68.868 0.002 0.000 1.072 157 T HN 0.413 nan 8.240 nan 0.000 0.538 172 R N 0.851 121.343 120.500 -0.014 0.000 2.096 172 R HA 0.412 4.752 4.340 -0.000 0.000 0.235 172 R C 2.863 179.142 176.300 -0.035 0.000 1.127 172 R CA 2.483 58.570 56.100 -0.021 0.000 0.968 172 R CB -1.861 28.429 30.300 -0.017 0.000 0.861 172 R HN 1.418 nan 8.270 nan 0.000 0.440 173 L N -0.957 120.242 121.223 -0.040 0.000 2.465 173 L HA 0.489 4.829 4.340 -0.000 0.000 0.224 173 L C 2.443 179.269 176.870 -0.073 0.000 1.145 173 L CA 1.758 56.562 54.840 -0.061 0.000 0.834 173 L CB -1.419 40.598 42.059 -0.070 0.000 0.944 173 L HN 1.329 nan 8.230 nan 0.000 0.451 174 G N -1.490 107.273 108.800 -0.062 0.000 2.141 174 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.242 174 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.242 174 G C 0.465 175.308 174.900 -0.094 0.000 0.982 174 G CA 0.673 45.729 45.100 -0.072 0.000 0.662 174 G HN 1.852 nan 8.290 nan 0.000 0.527 175 V N 1.515 121.378 119.914 -0.085 0.000 2.585 175 V HA 0.557 4.677 4.120 -0.000 0.000 0.296 175 V C 0.550 176.617 176.094 -0.046 0.000 1.035 175 V CA 0.441 62.683 62.300 -0.097 0.000 1.084 175 V CB 0.986 32.775 31.823 -0.057 0.000 0.953 175 V HN 0.598 nan 8.190 nan 0.000 0.483 176 E N 5.800 125.973 120.200 -0.046 0.000 2.195 176 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 176 E C -1.090 175.605 176.600 0.160 0.000 0.923 176 E CA -1.050 55.382 56.400 0.053 0.000 0.790 176 E CB 1.822 31.556 29.700 0.057 0.000 1.155 176 E HN 0.658 nan 8.360 nan 0.000 0.402 177 K N 2.930 123.405 120.400 0.125 0.000 2.249 177 K HA 0.406 4.726 4.320 -0.000 0.000 0.280 177 K C 0.016 176.695 176.600 0.131 0.000 1.033 177 K CA -0.321 56.040 56.287 0.124 0.000 0.946 177 K CB 0.730 33.279 32.500 0.081 0.000 1.005 177 K HN 0.554 nan 8.250 nan 0.000 0.469 178 I N -2.228 118.418 120.570 0.127 0.000 2.969 178 I HA 0.511 4.681 4.170 -0.000 0.000 0.307 178 I C -0.881 175.273 176.117 0.062 0.000 1.149 178 I CA -0.791 60.559 61.300 0.083 0.000 1.008 178 I CB 2.371 40.404 38.000 0.054 0.000 1.232 178 I HN 0.396 nan 8.210 nan 0.000 0.435 179 S N 3.484 119.204 115.700 0.034 0.000 2.502 179 S HA 0.585 5.055 4.470 -0.000 0.000 0.304 179 S C 0.256 174.856 174.600 0.001 0.000 1.097 179 S CA -0.804 57.408 58.200 0.020 0.000 1.045 179 S CB 1.459 64.668 63.200 0.014 0.000 1.019 179 S HN 0.728 nan 8.310 nan 0.000 0.481 180 L N 4.098 125.317 121.223 -0.006 0.000 2.591 180 L HA 0.438 4.778 4.340 -0.000 0.000 0.228 180 L C 1.236 178.089 176.870 -0.029 0.000 1.133 180 L CA 0.274 55.098 54.840 -0.026 0.000 0.880 180 L CB -0.607 41.433 42.059 -0.032 0.000 1.033 180 L HN 0.889 nan 8.230 nan 0.000 0.450 181 G N -0.618 108.169 108.800 -0.021 0.000 2.368 181 G HA2 0.046 4.006 3.960 -0.000 0.000 0.302 181 G HA3 0.046 4.006 3.960 -0.000 0.000 0.302 181 G C -2.569 172.318 174.900 -0.022 0.000 1.329 181 G CA -0.641 44.445 45.100 -0.024 0.000 0.935 181 G HN -0.206 nan 8.290 nan 0.000 0.590 182 P HA 0.143 nan 4.420 nan 0.000 0.229 182 P C 0.698 177.980 177.300 -0.030 0.000 1.160 182 P CA 0.911 63.998 63.100 -0.023 0.000 0.777 182 P CB 0.245 31.932 31.700 -0.022 0.000 0.814 186 F N 0.964 120.891 119.950 -0.039 0.000 2.602 186 F HA 0.154 4.681 4.527 -0.000 0.000 0.367 186 F C 1.603 177.389 175.800 -0.023 0.000 1.126 186 F CA 0.793 58.771 58.000 -0.036 0.000 1.321 186 F CB 0.567 39.533 39.000 -0.057 0.000 1.094 186 F HN 0.670 nan 8.300 nan 0.000 0.594 187 A N 1.926 124.874 122.820 0.213 0.000 1.927 187 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 187 A C 2.283 179.912 177.584 0.075 0.000 1.185 187 A CA 2.557 54.663 52.037 0.116 0.000 0.639 187 A CB -1.293 17.767 19.000 0.100 0.000 0.820 187 A HN 0.799 nan 8.150 nan 0.000 0.451 188 S N -0.848 114.907 115.700 0.092 0.000 2.402 188 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 188 S C 1.909 176.527 174.600 0.030 0.000 1.021 188 S CA 1.402 59.627 58.200 0.040 0.000 0.974 188 S CB -0.459 62.772 63.200 0.052 0.000 0.800 188 S HN 0.700 nan 8.310 nan 0.000 0.484 189 Q N 0.139 119.990 119.800 0.086 0.000 2.123 189 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 189 Q C 2.406 178.405 176.000 -0.002 0.000 0.966 189 Q CA 1.568 57.399 55.803 0.047 0.000 0.845 189 Q CB -0.515 28.261 28.738 0.064 0.000 0.907 189 Q HN 0.682 nan 8.270 nan 0.000 0.439 190 C N -0.307 118.994 119.300 0.001 0.000 2.422 190 C HA -0.080 4.380 4.460 -0.000 0.000 0.279 190 C C 2.582 177.520 174.990 -0.087 0.000 1.305 190 C CA 0.281 59.282 59.018 -0.028 0.000 1.757 190 C CB -0.801 26.945 27.740 0.010 0.000 1.962 190 C HN 0.328 nan 8.230 nan 0.000 0.499 191 V N 0.590 120.423 119.914 -0.136 0.000 2.295 191 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 191 V C 2.562 178.557 176.094 -0.166 0.000 1.049 191 V CA 2.530 64.646 62.300 -0.307 0.000 1.024 191 V CB -1.152 30.397 31.823 -0.457 0.000 0.648 191 V HN 0.563 nan 8.190 nan 0.000 0.447 192 T N 0.481 114.995 114.554 -0.066 0.000 2.699 192 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 192 T C 1.810 176.507 174.700 -0.005 0.000 1.036 192 T CA 1.750 63.849 62.100 -0.001 0.000 1.147 192 T CB -0.297 68.569 68.868 -0.004 0.000 0.862 192 T HN 0.316 nan 8.240 nan 0.000 0.446 193 L N -0.200 120.995 121.223 -0.046 0.000 2.179 193 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 193 L C 2.327 179.139 176.870 -0.096 0.000 1.096 193 L CA 0.742 55.547 54.840 -0.059 0.000 0.779 193 L CB -0.461 41.561 42.059 -0.062 0.000 0.922 193 L HN 0.274 nan 8.230 nan 0.000 0.443 194 I N -1.054 119.418 120.570 -0.163 0.000 2.163 194 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 194 I C 2.667 178.662 176.117 -0.203 0.000 1.081 194 I CA 1.027 62.136 61.300 -0.319 0.000 1.353 194 I CB -0.559 37.087 38.000 -0.590 0.000 1.054 194 I HN 0.259 nan 8.210 nan 0.000 0.407 195 H N 0.734 119.769 119.070 -0.057 0.000 2.353 195 H HA -0.227 4.329 4.556 -0.000 0.000 0.298 195 H C 2.054 177.368 175.328 -0.023 0.000 1.103 195 H CA 1.717 57.767 56.048 0.003 0.000 1.293 195 H CB -0.628 29.149 29.762 0.024 0.000 1.372 195 H HN 0.418 nan 8.280 nan 0.000 0.501 196 N N 0.708 119.466 118.700 0.097 0.000 2.244 196 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 196 N C 1.849 177.406 175.510 0.079 0.000 1.016 196 N CA 0.886 53.976 53.050 0.067 0.000 0.866 196 N CB 0.233 38.742 38.487 0.037 0.000 0.980 196 N HN 0.254 nan 8.380 nan 0.000 0.430 197 E N 1.315 121.513 120.200 -0.003 0.000 2.072 197 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 197 E C 2.095 178.718 176.600 0.037 0.000 0.985 197 E CA 0.874 57.259 56.400 -0.025 0.000 0.801 197 E CB -0.232 29.423 29.700 -0.076 0.000 0.750 197 E HN 0.356 nan 8.360 nan 0.000 0.452 198 I N 1.289 121.881 120.570 0.036 0.000 2.226 198 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 198 I C 1.612 177.761 176.117 0.053 0.000 1.100 198 I CA 1.371 62.712 61.300 0.068 0.000 1.374 198 I CB -1.390 36.673 38.000 0.106 0.000 1.057 198 I HN 0.129 nan 8.210 nan 0.000 0.413 199 D N 0.483 120.903 120.400 0.034 0.000 2.116 199 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 199 D C 2.172 178.370 176.300 -0.169 0.000 0.998 199 D CA 1.633 55.590 54.000 -0.072 0.000 0.836 199 D CB -0.381 40.347 40.800 -0.119 0.000 0.951 199 D HN 0.440 nan 8.370 nan 0.000 0.449 200 H N 0.580 119.528 119.070 -0.204 0.000 2.293 200 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 200 H C 2.210 177.516 175.328 -0.036 0.000 1.082 200 H CA 1.443 57.380 56.048 -0.184 0.000 1.308 200 H CB -0.036 29.689 29.762 -0.062 0.000 1.375 200 H HN 0.187 nan 8.280 nan 0.000 0.495 201 Q N 0.020 119.901 119.800 0.135 0.000 2.170 201 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 201 Q C 1.798 177.846 176.000 0.079 0.000 0.976 201 Q CA 1.361 57.229 55.803 0.108 0.000 0.858 201 Q CB 0.108 28.897 28.738 0.086 0.000 0.907 201 Q HN 0.638 nan 8.270 nan 0.000 0.433 202 E N -0.029 120.198 120.200 0.045 0.000 2.230 202 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 202 E C 1.454 178.072 176.600 0.030 0.000 0.987 202 E CA 0.601 57.021 56.400 0.034 0.000 0.841 202 E CB 0.167 29.879 29.700 0.020 0.000 0.783 202 E HN 0.261 nan 8.360 nan 0.000 0.481 203 A N 0.334 123.156 122.820 0.002 0.000 2.251 203 A HA 0.281 4.601 4.320 -0.000 0.000 0.209 203 A C 1.666 179.379 177.584 0.214 0.000 1.187 203 A CA 0.700 52.771 52.037 0.056 0.000 0.823 203 A CB -0.191 18.752 19.000 -0.095 0.000 0.846 203 A HN 0.291 nan 8.150 nan 0.000 0.486 204 G N -2.066 106.847 108.800 0.188 0.000 2.153 204 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 204 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 204 G C 0.070 175.150 174.900 0.300 0.000 0.994 204 G CA 0.291 45.513 45.100 0.203 0.000 0.698 204 G HN 0.386 nan 8.290 nan 0.000 0.521 205 W N 0.000 121.308 121.300 0.013 0.000 2.388 205 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 205 W CA 0.000 57.365 57.345 0.034 0.000 1.226 205 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535