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 2rda_1_F DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.330 177.300 0.050 0.000 1.155 26 P CA 0.000 63.119 63.100 0.032 0.000 0.800 26 P CB 0.000 31.719 31.700 0.031 0.000 0.726 27 P HA 0.252 nan 4.420 nan 0.000 0.286 27 P C 0.109 177.488 177.300 0.132 0.000 1.293 27 P CA -0.250 62.904 63.100 0.089 0.000 0.770 27 P CB 0.642 32.388 31.700 0.076 0.000 1.206 28 H N -0.885 118.239 119.070 0.090 0.000 2.603 28 H HA 0.141 4.697 4.556 0.001 0.000 0.370 28 H C 1.190 176.631 175.328 0.189 0.000 1.225 28 H CA 0.393 56.525 56.048 0.139 0.000 1.410 28 H CB 0.989 30.824 29.762 0.121 0.000 1.495 28 H HN 0.594 nan 8.280 nan 0.000 0.602 29 G N 1.218 109.811 108.800 -0.344 0.000 2.776 29 G HA2 -0.108 3.853 3.960 0.000 0.000 0.209 29 G HA3 -0.108 3.853 3.960 0.000 0.000 0.209 29 G C 0.989 176.123 174.900 0.389 0.000 1.145 29 G CA 0.256 45.380 45.100 0.041 0.000 0.791 29 G HN 0.773 nan 8.290 nan 0.000 0.530 30 E N -0.670 119.846 120.200 0.527 0.000 2.639 30 E HA 0.082 4.432 4.350 0.000 0.000 0.225 30 E C 1.728 178.581 176.600 0.422 0.000 0.921 30 E CA -0.170 56.579 56.400 0.582 0.000 1.184 30 E CB 0.328 30.373 29.700 0.576 0.000 1.160 30 E HN 0.349 nan 8.360 nan 0.000 0.547 31 L N 1.051 122.465 121.223 0.318 0.000 2.450 31 L HA -0.107 4.234 4.340 0.000 0.000 0.224 31 L C 2.380 179.348 176.870 0.164 0.000 1.149 31 L CA 1.030 55.989 54.840 0.198 0.000 0.816 31 L CB -0.342 41.805 42.059 0.146 0.000 0.932 31 L HN 0.063 nan 8.230 nan 0.000 0.449 32 Q N -0.781 119.130 119.800 0.184 0.000 2.020 32 Q HA -0.210 4.130 4.340 0.000 0.000 0.198 32 Q C 2.236 178.347 176.000 0.184 0.000 0.974 32 Q CA 1.795 57.662 55.803 0.107 0.000 0.829 32 Q CB -0.315 28.407 28.738 -0.026 0.000 0.894 32 Q HN 0.536 nan 8.270 nan 0.000 0.433 33 Y N 1.429 121.874 120.300 0.242 0.000 2.151 33 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 33 Y C 1.856 177.850 175.900 0.158 0.000 1.166 33 Y CA 1.546 59.798 58.100 0.252 0.000 1.163 33 Y CB -0.131 38.507 38.460 0.298 0.000 0.974 33 Y HN 0.024 nan 8.280 nan 0.000 0.511 34 L N -0.486 120.866 121.223 0.215 0.000 1.988 34 L HA -0.134 4.206 4.340 0.000 0.000 0.207 34 L C 2.868 179.730 176.870 -0.014 0.000 1.071 34 L CA 1.376 56.252 54.840 0.059 0.000 0.744 34 L CB -1.467 40.671 42.059 0.132 0.000 0.893 34 L HN 0.344 nan 8.230 nan 0.000 0.433 35 G N -0.943 107.878 108.800 0.035 0.000 2.513 35 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 35 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 35 G C 1.525 176.435 174.900 0.017 0.000 1.160 35 G CA 0.792 45.911 45.100 0.031 0.000 0.767 35 G HN 0.392 nan 8.290 nan 0.000 0.571 36 Q N -0.357 119.431 119.800 -0.021 0.000 2.112 36 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 36 Q C 2.607 178.566 176.000 -0.067 0.000 0.987 36 Q CA 1.324 57.096 55.803 -0.051 0.000 0.858 36 Q CB -0.232 28.459 28.738 -0.078 0.000 0.905 36 Q HN 0.598 nan 8.270 nan 0.000 0.420 37 I N 0.150 120.622 120.570 -0.164 0.000 2.756 37 I HA -0.234 3.936 4.170 0.000 0.000 0.262 37 I C 2.306 178.403 176.117 -0.034 0.000 1.225 37 I CA 0.510 61.729 61.300 -0.135 0.000 1.472 37 I CB -0.081 37.800 38.000 -0.199 0.000 1.094 37 I HN 0.236 nan 8.210 nan 0.000 0.454 38 Q N 0.780 120.579 119.800 -0.003 0.000 2.020 38 Q HA -0.233 4.108 4.340 0.000 0.000 0.198 38 Q C 2.089 178.105 176.000 0.026 0.000 0.974 38 Q CA 1.854 57.664 55.803 0.012 0.000 0.829 38 Q CB -0.367 28.382 28.738 0.019 0.000 0.894 38 Q HN 0.489 nan 8.270 nan 0.000 0.433 39 H N -0.358 118.694 119.070 -0.029 0.000 2.292 39 H HA -0.185 4.371 4.556 0.001 0.000 0.292 39 H C 1.646 176.963 175.328 -0.017 0.000 1.100 39 H CA 2.472 58.507 56.048 -0.022 0.000 1.238 39 H CB -0.153 29.594 29.762 -0.026 0.000 1.355 39 H HN 0.272 nan 8.280 nan 0.000 0.484 40 I N 0.209 120.861 120.570 0.136 0.000 2.248 40 I HA -0.266 3.905 4.170 0.000 0.000 0.248 40 I C 2.426 178.560 176.117 0.028 0.000 1.107 40 I CA 1.294 62.647 61.300 0.089 0.000 1.373 40 I CB -1.133 36.900 38.000 0.055 0.000 1.055 40 I HN 0.377 nan 8.210 nan 0.000 0.418 41 L N -0.346 120.881 121.223 0.006 0.000 2.131 41 L HA -0.111 4.229 4.340 0.000 0.000 0.206 41 L C 2.805 179.651 176.870 -0.040 0.000 1.087 41 L CA 0.912 55.747 54.840 -0.009 0.000 0.767 41 L CB -0.470 41.588 42.059 -0.002 0.000 0.917 41 L HN 0.141 nan 8.230 nan 0.000 0.441 42 R N -0.728 119.721 120.500 -0.086 0.000 2.073 42 R HA -0.091 4.250 4.340 0.000 0.000 0.229 42 R C 1.786 178.000 176.300 -0.143 0.000 1.120 42 R CA 1.654 57.680 56.100 -0.123 0.000 0.967 42 R CB -0.016 30.177 30.300 -0.178 0.000 0.862 42 R HN 0.401 nan 8.270 nan 0.000 0.436 43 C N -0.860 118.323 119.300 -0.196 0.000 3.336 43 C HA 0.373 4.834 4.460 0.000 0.000 0.291 43 C C 1.242 176.211 174.990 -0.035 0.000 1.363 43 C CA -0.759 58.174 59.018 -0.141 0.000 1.737 43 C CB -0.077 27.521 27.740 -0.235 0.000 2.274 43 C HN 0.531 nan 8.230 nan 0.000 0.663 44 G N 0.909 109.706 108.800 -0.006 0.000 2.661 44 G HA2 0.417 4.378 3.960 0.000 0.000 0.272 44 G HA3 0.417 4.378 3.960 0.000 0.000 0.272 44 G C -0.653 174.257 174.900 0.018 0.000 1.296 44 G CA 0.395 45.515 45.100 0.034 0.000 0.998 44 G HN 0.202 nan 8.290 nan 0.000 0.553 45 V N -0.170 119.756 119.914 0.020 0.000 2.971 45 V HA 0.427 4.547 4.120 0.000 0.000 0.309 45 V C -0.058 176.034 176.094 -0.004 0.000 1.130 45 V CA -1.027 61.276 62.300 0.005 0.000 0.964 45 V CB 2.073 33.899 31.823 0.005 0.000 1.029 45 V HN 0.729 nan 8.190 nan 0.000 0.427 46 R N 3.356 123.849 120.500 -0.011 0.000 2.442 46 R HA 0.395 4.736 4.340 0.000 0.000 0.291 46 R C -0.588 175.693 176.300 -0.032 0.000 1.069 46 R CA 0.027 56.115 56.100 -0.019 0.000 1.022 46 R CB 0.493 30.784 30.300 -0.015 0.000 0.976 46 R HN 0.734 nan 8.270 nan 0.000 0.443 47 K N 3.704 124.074 120.400 -0.049 0.000 2.619 47 K HA 0.106 4.426 4.320 0.000 0.000 0.251 47 K C -1.232 175.316 176.600 -0.088 0.000 0.987 47 K CA -0.608 55.639 56.287 -0.067 0.000 0.844 47 K CB 1.240 33.695 32.500 -0.075 0.000 1.237 47 K HN 0.555 nan 8.250 nan 0.000 0.447 48 D N 3.423 123.783 120.400 -0.068 0.000 2.571 48 D HA -0.086 4.555 4.640 0.000 0.000 0.231 48 D C -0.055 176.190 176.300 -0.092 0.000 1.133 48 D CA 1.164 55.125 54.000 -0.064 0.000 0.862 48 D CB 0.798 41.574 40.800 -0.039 0.000 1.179 48 D HN 0.552 nan 8.370 nan 0.000 0.474 49 D N 1.570 121.919 120.400 -0.085 0.000 2.466 49 D HA 0.070 4.710 4.640 0.000 0.000 0.262 49 D C 0.960 177.252 176.300 -0.013 0.000 1.177 49 D CA -0.723 53.232 54.000 -0.074 0.000 1.035 49 D CB 1.076 41.830 40.800 -0.077 0.000 1.105 49 D HN 0.265 nan 8.370 nan 0.000 0.551 50 R N -0.736 119.769 120.500 0.008 0.000 2.261 50 R HA -0.132 4.208 4.340 0.000 0.000 0.236 50 R C 1.777 178.100 176.300 0.039 0.000 1.141 50 R CA 1.819 57.936 56.100 0.028 0.000 1.001 50 R CB -0.334 29.995 30.300 0.048 0.000 0.866 50 R HN 0.691 nan 8.270 nan 0.000 0.468 51 T N -4.400 110.191 114.554 0.061 0.000 3.081 51 T HA 0.150 4.500 4.350 0.000 0.000 0.250 51 T C 1.201 175.928 174.700 0.045 0.000 1.100 51 T CA 0.506 62.642 62.100 0.060 0.000 1.038 51 T CB 0.580 69.499 68.868 0.086 0.000 0.962 51 T HN 0.322 nan 8.240 nan 0.000 0.516 52 G N 1.230 110.050 108.800 0.033 0.000 2.179 52 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 52 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 52 G C 0.741 175.662 174.900 0.036 0.000 1.010 52 G CA 0.691 45.804 45.100 0.021 0.000 0.736 52 G HN 0.612 nan 8.290 nan 0.000 0.513 53 T N -0.177 114.423 114.554 0.076 0.000 3.023 53 T HA 0.409 4.760 4.350 0.000 0.000 0.266 53 T C 1.859 176.604 174.700 0.075 0.000 1.093 53 T CA 1.200 63.366 62.100 0.109 0.000 1.129 53 T CB 0.010 69.026 68.868 0.248 0.000 0.899 53 T HN 2.199 nan 8.240 nan 0.000 0.491 54 G N 1.555 110.362 108.800 0.011 0.000 2.785 54 G HA2 0.111 4.072 3.960 0.000 0.000 0.685 54 G HA3 0.111 4.072 3.960 0.000 0.000 0.685 54 G C -0.169 174.676 174.900 -0.092 0.000 1.480 54 G CA -0.287 44.788 45.100 -0.042 0.000 0.915 54 G HN 1.167 nan 8.290 nan 0.000 0.576 55 T N -1.245 113.239 114.554 -0.115 0.000 2.827 55 T HA 0.626 4.976 4.350 0.000 0.000 0.328 55 T C -0.067 174.600 174.700 -0.054 0.000 1.598 55 T CA -0.533 61.484 62.100 -0.138 0.000 1.043 55 T CB 1.198 69.879 68.868 -0.310 0.000 1.447 55 T HN 1.176 nan 8.240 nan 0.000 0.491 56 L N 1.561 122.781 121.223 -0.004 0.000 2.454 56 L HA 0.798 5.138 4.340 0.000 0.000 0.256 56 L C 0.380 177.275 176.870 0.041 0.000 1.136 56 L CA -0.799 54.050 54.840 0.015 0.000 0.804 56 L CB 1.432 43.509 42.059 0.030 0.000 1.181 56 L HN 0.990 nan 8.230 nan 0.000 0.469 57 S N 0.392 116.123 115.700 0.053 0.000 2.561 57 S HA 0.389 4.859 4.470 0.000 0.000 0.292 57 S C -1.348 173.310 174.600 0.096 0.000 1.107 57 S CA -0.604 57.645 58.200 0.083 0.000 0.969 57 S CB 0.938 64.165 63.200 0.044 0.000 1.150 57 S HN 0.234 nan 8.310 nan 0.000 0.451 58 V N 5.032 125.020 119.914 0.123 0.000 2.881 58 V HA 0.686 4.806 4.120 0.000 0.000 0.316 58 V C -0.558 175.651 176.094 0.193 0.000 1.070 58 V CA -0.806 61.579 62.300 0.142 0.000 0.976 58 V CB 1.949 33.853 31.823 0.134 0.000 1.038 58 V HN 0.851 nan 8.190 nan 0.000 0.446 59 F N 2.465 122.419 119.950 0.006 0.000 2.426 59 F HA 0.708 5.235 4.527 0.000 0.000 0.348 59 F C 0.438 176.221 175.800 -0.027 0.000 1.124 59 F CA 0.399 58.394 58.000 -0.009 0.000 1.008 59 F CB 1.244 40.240 39.000 -0.006 0.000 1.139 59 F HN 0.775 nan 8.300 nan 0.000 0.452 60 G N 7.439 115.887 108.800 -0.587 0.000 3.391 60 G HA2 -0.054 3.906 3.960 0.000 0.000 0.683 60 G HA3 -0.054 3.906 3.960 0.000 0.000 0.683 60 G C -1.298 173.429 174.900 -0.287 0.000 1.071 60 G CA -0.388 44.415 45.100 -0.495 0.000 0.904 60 G HN 0.713 nan 8.290 nan 0.000 0.452 61 M N 1.029 120.460 119.600 -0.281 0.000 2.721 61 M HA 0.676 5.156 4.480 0.000 0.000 0.271 61 M C -0.524 175.642 176.300 -0.223 0.000 1.259 61 M CA -0.924 54.243 55.300 -0.222 0.000 0.835 61 M CB 2.761 35.253 32.600 -0.179 0.000 1.689 61 M HN 0.598 nan 8.290 nan 0.000 0.470 62 Q N 0.727 120.420 119.800 -0.178 0.000 2.284 62 Q HA 0.795 5.135 4.340 0.000 0.000 0.269 62 Q C -2.224 173.698 176.000 -0.130 0.000 1.026 62 Q CA -0.441 55.260 55.803 -0.170 0.000 0.831 62 Q CB 2.932 31.568 28.738 -0.170 0.000 1.322 62 Q HN 0.877 nan 8.270 nan 0.000 0.419 63 A N 3.447 126.206 122.820 -0.101 0.000 2.414 63 A HA 0.799 5.119 4.320 0.000 0.000 0.306 63 A C -1.578 175.859 177.584 -0.245 0.000 1.054 63 A CA -0.694 51.250 52.037 -0.155 0.000 0.724 63 A CB 1.838 20.830 19.000 -0.014 0.000 1.267 63 A HN 0.717 nan 8.150 nan 0.000 0.418 64 R N 1.565 121.808 120.500 -0.427 0.000 2.437 64 R HA 0.619 4.959 4.340 0.000 0.000 0.310 64 R C -2.142 173.839 176.300 -0.531 0.000 0.955 64 R CA -0.333 55.561 56.100 -0.344 0.000 0.851 64 R CB 0.962 31.130 30.300 -0.219 0.000 1.161 64 R HN 0.690 nan 8.270 nan 0.000 0.446 65 Y N 1.754 122.061 120.300 0.011 0.000 2.327 65 Y HA 0.218 4.768 4.550 0.000 0.000 0.325 65 Y C 0.233 176.085 175.900 -0.081 0.000 0.999 65 Y CA -0.523 57.557 58.100 -0.032 0.000 1.195 65 Y CB 2.298 40.756 38.460 -0.004 0.000 1.132 65 Y HN 0.544 nan 8.280 nan 0.000 0.455 66 S N 3.743 119.437 115.700 -0.010 0.000 2.575 66 S HA 0.079 4.549 4.470 0.000 0.000 0.295 66 S C 0.907 175.451 174.600 -0.093 0.000 1.267 66 S CA -0.010 58.159 58.200 -0.051 0.000 1.074 66 S CB 0.164 63.325 63.200 -0.066 0.000 0.829 66 S HN 0.729 nan 8.310 nan 0.000 0.497 67 L N 4.934 126.118 121.223 -0.065 0.000 2.629 67 L HA 0.208 4.549 4.340 0.000 0.000 0.230 67 L C 0.976 177.811 176.870 -0.058 0.000 1.151 67 L CA 0.149 54.929 54.840 -0.100 0.000 0.924 67 L CB -0.229 41.723 42.059 -0.179 0.000 1.137 67 L HN 0.496 nan 8.230 nan 0.000 0.457 68 R N 1.750 122.226 120.500 -0.040 0.000 2.441 68 R HA 0.046 4.386 4.340 0.000 0.000 0.300 68 R C -0.147 176.167 176.300 0.024 0.000 1.284 68 R CA -0.006 56.090 56.100 -0.007 0.000 1.069 68 R CB -0.020 30.276 30.300 -0.007 0.000 1.087 68 R HN 0.201 nan 8.270 nan 0.000 0.519 69 D N -0.495 119.951 120.400 0.076 0.000 2.603 69 D HA -0.183 4.457 4.640 0.000 0.000 0.180 69 D C -0.199 176.157 176.300 0.094 0.000 0.972 69 D CA 1.610 55.664 54.000 0.091 0.000 1.022 69 D CB -0.580 40.257 40.800 0.061 0.000 1.079 69 D HN 0.743 nan 8.370 nan 0.000 0.455 70 E N 0.025 120.268 120.200 0.071 0.000 2.227 70 E HA 0.555 4.905 4.350 0.000 0.000 0.268 70 E C -0.895 175.732 176.600 0.045 0.000 0.907 70 E CA -0.921 55.510 56.400 0.052 0.000 0.786 70 E CB 1.986 31.675 29.700 -0.017 0.000 1.191 70 E HN 0.007 nan 8.360 nan 0.000 0.411 71 F N 3.558 123.417 119.950 -0.152 0.000 2.411 71 F HA 0.278 4.805 4.527 0.000 0.000 0.350 71 F C -1.860 173.708 175.800 -0.386 0.000 1.114 71 F CA -2.742 55.101 58.000 -0.262 0.000 1.135 71 F CB 1.532 40.276 39.000 -0.427 0.000 1.120 71 F HN 0.322 nan 8.300 nan 0.000 0.495 72 P HA -0.003 nan 4.420 nan 0.000 0.254 72 P C -0.337 176.814 177.300 -0.248 0.000 1.631 72 P CA 0.015 62.467 63.100 -1.081 0.000 0.861 72 P CB -0.136 30.976 31.700 -0.981 0.000 1.663 73 L N 0.890 122.128 121.223 0.025 0.000 2.410 73 L HA 0.093 4.434 4.340 0.000 0.000 0.273 73 L C 0.099 177.066 176.870 0.163 0.000 1.152 73 L CA -0.231 54.587 54.840 -0.036 0.000 0.855 73 L CB -0.240 41.602 42.059 -0.361 0.000 1.129 73 L HN 0.019 nan 8.230 nan 0.000 0.463 74 L N 4.900 126.151 121.223 0.047 0.000 2.360 74 L HA 0.175 4.516 4.340 0.000 0.000 0.276 74 L C 0.702 177.648 176.870 0.128 0.000 1.121 74 L CA -0.080 54.774 54.840 0.022 0.000 0.845 74 L CB 0.750 42.726 42.059 -0.139 0.000 1.143 74 L HN 0.814 nan 8.230 nan 0.000 0.452 75 T N -1.756 112.797 114.554 -0.001 0.000 3.243 75 T HA 0.283 4.633 4.350 0.000 0.000 0.245 75 T C 0.547 175.259 174.700 0.019 0.000 1.263 75 T CA -0.388 61.724 62.100 0.019 0.000 1.228 75 T CB -0.082 68.749 68.868 -0.060 0.000 1.097 75 T HN 0.725 nan 8.240 nan 0.000 0.628 76 T N -1.116 113.452 114.554 0.024 0.000 3.147 76 T HA 0.329 4.679 4.350 0.000 0.000 0.275 76 T C -0.089 174.625 174.700 0.022 0.000 0.879 76 T CA -0.503 61.603 62.100 0.010 0.000 0.863 76 T CB 0.394 69.252 68.868 -0.017 0.000 1.236 76 T HN 0.546 nan 8.240 nan 0.000 0.582 77 K N 1.618 122.040 120.400 0.037 0.000 2.561 77 K HA 0.536 4.857 4.320 0.000 0.000 0.254 77 K C -0.986 175.663 176.600 0.082 0.000 0.942 77 K CA -0.742 55.575 56.287 0.050 0.000 0.818 77 K CB 2.262 34.791 32.500 0.049 0.000 1.306 77 K HN 0.071 nan 8.250 nan 0.000 0.435 78 R N 2.144 122.690 120.500 0.077 0.000 2.619 78 R HA 0.116 4.456 4.340 0.000 0.000 0.268 78 R C -1.241 175.206 176.300 0.245 0.000 0.990 78 R CA 0.194 56.375 56.100 0.134 0.000 1.092 78 R CB 0.462 30.820 30.300 0.097 0.000 0.935 78 R HN 0.298 nan 8.270 nan 0.000 0.415 79 V N 6.453 126.585 119.914 0.364 0.000 2.443 79 V HA 0.172 4.292 4.120 0.000 0.000 0.293 79 V C -0.450 175.865 176.094 0.369 0.000 1.021 79 V CA -0.677 61.816 62.300 0.322 0.000 0.848 79 V CB 1.187 33.123 31.823 0.188 0.000 0.998 79 V HN 0.756 nan 8.190 nan 0.000 0.424 80 F N 5.427 125.534 119.950 0.260 0.000 2.538 80 F HA -0.017 4.510 4.527 0.000 0.000 0.363 80 F C 1.228 177.166 175.800 0.229 0.000 1.227 80 F CA 0.362 58.516 58.000 0.256 0.000 1.272 80 F CB -0.199 38.970 39.000 0.282 0.000 1.734 80 F HN 0.825 nan 8.300 nan 0.000 0.685 81 W N 3.903 125.028 121.300 -0.292 0.000 2.363 81 W HA -0.247 4.414 4.660 0.001 0.000 0.296 81 W C 2.002 178.260 176.519 -0.436 0.000 1.212 81 W CA 1.113 58.242 57.345 -0.360 0.000 1.260 81 W CB 0.000 29.276 29.460 -0.307 0.000 1.131 81 W HN 0.404 nan 8.180 nan 0.000 0.530 82 K N 0.535 120.482 120.400 -0.755 0.000 2.074 82 K HA -0.176 4.144 4.320 0.000 0.000 0.209 82 K C 2.210 178.468 176.600 -0.570 0.000 1.048 82 K CA 2.085 57.888 56.287 -0.806 0.000 0.926 82 K CB -0.870 31.144 32.500 -0.810 0.000 0.713 82 K HN 0.204 nan 8.250 nan 0.000 0.444 83 G N 0.276 108.810 108.800 -0.444 0.000 2.422 83 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 83 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 83 G C 1.454 176.484 174.900 0.217 0.000 1.146 83 G CA 0.860 46.186 45.100 0.375 0.000 0.769 83 G HN 0.204 nan 8.290 nan 0.000 0.547 84 V N 0.891 120.658 119.914 -0.245 0.000 2.237 84 V HA -0.146 3.975 4.120 0.000 0.000 0.245 84 V C 2.896 178.790 176.094 -0.333 0.000 1.046 84 V CA 1.617 63.624 62.300 -0.487 0.000 1.007 84 V CB -0.615 31.000 31.823 -0.348 0.000 0.638 84 V HN 0.319 nan 8.190 nan 0.000 0.445 85 L N -0.355 120.539 121.223 -0.548 0.000 2.012 85 L HA -0.173 4.167 4.340 0.000 0.000 0.210 85 L C 2.789 179.477 176.870 -0.303 0.000 1.073 85 L CA 1.688 56.190 54.840 -0.563 0.000 0.748 85 L CB -0.655 40.912 42.059 -0.820 0.000 0.891 85 L HN 0.347 nan 8.230 nan 0.000 0.431 86 E N -0.160 119.891 120.200 -0.249 0.000 2.028 86 E HA -0.269 4.081 4.350 0.000 0.000 0.191 86 E C 1.953 178.497 176.600 -0.092 0.000 0.988 86 E CA 1.410 57.723 56.400 -0.145 0.000 0.799 86 E CB -0.256 29.360 29.700 -0.140 0.000 0.755 86 E HN 0.536 nan 8.360 nan 0.000 0.447 87 E N 1.583 121.738 120.200 -0.076 0.000 2.095 87 E HA -0.254 4.096 4.350 0.000 0.000 0.212 87 E C 2.244 178.547 176.600 -0.496 0.000 1.044 87 E CA 1.866 58.183 56.400 -0.138 0.000 0.857 87 E CB -0.557 29.189 29.700 0.077 0.000 0.764 87 E HN 0.249 nan 8.360 nan 0.000 0.462 88 L N -0.180 120.857 121.223 -0.309 0.000 1.976 88 L HA -0.164 4.176 4.340 0.000 0.000 0.209 88 L C 2.623 179.454 176.870 -0.065 0.000 1.071 88 L CA 1.579 56.318 54.840 -0.168 0.000 0.746 88 L CB -0.242 41.773 42.059 -0.073 0.000 0.890 88 L HN 0.313 nan 8.230 nan 0.000 0.432 89 L N -1.190 120.013 121.223 -0.033 0.000 2.127 89 L HA -0.266 4.075 4.340 0.000 0.000 0.211 89 L C 2.323 179.252 176.870 0.100 0.000 1.089 89 L CA 1.569 56.442 54.840 0.055 0.000 0.757 89 L CB -0.778 41.313 42.059 0.054 0.000 0.899 89 L HN 0.536 nan 8.230 nan 0.000 0.434 90 W N 0.743 121.931 121.300 -0.187 0.000 2.333 90 W HA -0.269 4.391 4.660 0.000 0.000 0.316 90 W C 2.294 178.730 176.519 -0.137 0.000 1.215 90 W CA 1.339 58.559 57.345 -0.207 0.000 1.278 90 W CB -0.747 28.491 29.460 -0.370 0.000 1.154 90 W HN 0.016 nan 8.180 nan 0.000 0.486 91 F N 0.942 120.653 119.950 -0.399 0.000 2.015 91 F HA -0.308 4.219 4.527 0.000 0.000 0.297 91 F C 2.537 178.124 175.800 -0.355 0.000 1.141 91 F CA 2.001 59.578 58.000 -0.705 0.000 1.192 91 F CB -1.672 36.718 39.000 -1.017 0.000 0.957 91 F HN -0.145 nan 8.300 nan 0.000 0.491 92 I N -0.367 120.276 120.570 0.121 0.000 2.290 92 I HA -0.374 3.797 4.170 0.000 0.000 0.253 92 I C 1.814 178.025 176.117 0.156 0.000 1.112 92 I CA 1.749 63.180 61.300 0.218 0.000 1.377 92 I CB -0.867 37.267 38.000 0.223 0.000 1.060 92 I HN 0.250 nan 8.210 nan 0.000 0.428 93 K N 0.719 121.187 120.400 0.114 0.000 2.444 93 K HA 0.181 4.501 4.320 0.000 0.000 0.193 93 K C 1.120 177.800 176.600 0.134 0.000 1.024 93 K CA 0.569 56.935 56.287 0.133 0.000 1.077 93 K CB 0.329 32.919 32.500 0.151 0.000 0.833 93 K HN 0.481 nan 8.250 nan 0.000 0.517 94 G N 2.086 110.924 108.800 0.063 0.000 2.182 94 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 94 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 94 G C -0.115 174.868 174.900 0.139 0.000 1.042 94 G CA 0.463 45.626 45.100 0.105 0.000 0.775 94 G HN 0.306 nan 8.290 nan 0.000 0.501 95 S N -0.585 115.089 115.700 -0.043 0.000 2.508 95 S HA 0.675 5.145 4.470 0.000 0.000 0.284 95 S C 1.281 175.862 174.600 -0.031 0.000 1.192 95 S CA 0.820 59.070 58.200 0.082 0.000 1.070 95 S CB 1.371 64.781 63.200 0.351 0.000 1.004 95 S HN 1.313 nan 8.310 nan 0.000 0.493 96 T N 1.464 116.133 114.554 0.192 0.000 3.215 96 T HA 0.286 4.636 4.350 0.000 0.000 0.271 96 T C -0.051 174.847 174.700 0.330 0.000 1.012 96 T CA -0.537 61.669 62.100 0.177 0.000 0.899 96 T CB -0.841 68.122 68.868 0.158 0.000 1.089 96 T HN 0.567 nan 8.240 nan 0.000 0.552 97 N N 0.666 119.636 118.700 0.449 0.000 2.485 97 N HA 0.611 5.352 4.740 0.000 0.000 0.243 97 N C 1.409 177.056 175.510 0.227 0.000 0.987 97 N CA 0.044 53.278 53.050 0.308 0.000 0.940 97 N CB 1.054 39.667 38.487 0.210 0.000 1.122 97 N HN 0.191 nan 8.380 nan 0.000 0.509 98 A N 4.516 127.420 122.820 0.140 0.000 1.894 98 A HA -0.277 4.043 4.320 0.000 0.000 0.220 98 A C 1.975 179.437 177.584 -0.204 0.000 1.237 98 A CA 1.600 53.606 52.037 -0.052 0.000 0.660 98 A CB -0.537 18.489 19.000 0.045 0.000 0.835 98 A HN 0.766 nan 8.150 nan 0.000 0.461 99 K N -0.784 119.564 120.400 -0.087 0.000 2.152 99 K HA -0.172 4.149 4.320 0.000 0.000 0.206 99 K C 1.789 178.294 176.600 -0.159 0.000 1.048 99 K CA 1.355 57.582 56.287 -0.101 0.000 0.933 99 K CB -0.160 32.318 32.500 -0.037 0.000 0.721 99 K HN 0.753 nan 8.250 nan 0.000 0.447 100 E N 0.913 121.015 120.200 -0.164 0.000 2.505 100 E HA -0.102 4.248 4.350 0.000 0.000 0.197 100 E C 1.240 177.671 176.600 -0.280 0.000 1.111 100 E CA 0.187 56.501 56.400 -0.144 0.000 0.887 100 E CB 0.213 29.903 29.700 -0.017 0.000 0.913 100 E HN 0.163 nan 8.360 nan 0.000 0.517 101 L N -1.648 119.314 121.223 -0.435 0.000 3.503 101 L HA 0.145 4.486 4.340 0.000 0.000 0.327 101 L C 1.658 178.317 176.870 -0.352 0.000 1.108 101 L CA 0.370 54.895 54.840 -0.526 0.000 1.214 101 L CB -0.616 40.757 42.059 -1.143 0.000 1.806 101 L HN -0.004 nan 8.230 nan 0.000 0.610 102 S N 1.149 116.668 115.700 -0.302 0.000 2.359 102 S HA -0.160 4.310 4.470 0.000 0.000 0.223 102 S C 1.540 176.071 174.600 -0.114 0.000 1.039 102 S CA 2.006 60.107 58.200 -0.164 0.000 1.042 102 S CB -0.228 62.898 63.200 -0.124 0.000 0.915 102 S HN 0.736 nan 8.310 nan 0.000 0.439 103 S N 0.344 115.976 115.700 -0.113 0.000 3.048 103 S HA 0.199 4.669 4.470 0.000 0.000 0.254 103 S C 0.555 175.105 174.600 -0.083 0.000 1.084 103 S CA -0.085 58.068 58.200 -0.079 0.000 1.195 103 S CB -0.250 62.912 63.200 -0.063 0.000 0.870 103 S HN 0.386 nan 8.310 nan 0.000 0.483 104 K N -0.588 119.756 120.400 -0.093 0.000 2.585 104 K HA 0.249 4.569 4.320 0.000 0.000 0.210 104 K C 1.038 177.603 176.600 -0.058 0.000 1.294 104 K CA 0.410 56.646 56.287 -0.085 0.000 1.025 104 K CB 0.885 33.314 32.500 -0.118 0.000 1.076 104 K HN 0.529 nan 8.250 nan 0.000 0.613 105 G N 1.487 110.265 108.800 -0.036 0.000 2.179 105 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 105 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 105 G C -0.038 174.919 174.900 0.095 0.000 0.990 105 G CA 0.057 45.171 45.100 0.023 0.000 0.646 105 G HN 0.038 nan 8.290 nan 0.000 0.517 106 V N 0.621 120.568 119.914 0.055 0.000 2.350 106 V HA 0.511 4.631 4.120 0.000 0.000 0.285 106 V C 0.726 176.813 176.094 -0.011 0.000 1.014 106 V CA -0.278 62.089 62.300 0.112 0.000 0.831 106 V CB 1.231 33.172 31.823 0.196 0.000 1.000 106 V HN 0.357 nan 8.190 nan 0.000 0.433 107 K N 3.998 124.376 120.400 -0.038 0.000 2.358 107 K HA 0.253 4.573 4.320 0.000 0.000 0.197 107 K C 1.725 178.279 176.600 -0.077 0.000 1.025 107 K CA 0.160 56.408 56.287 -0.065 0.000 1.104 107 K CB 0.244 32.702 32.500 -0.071 0.000 0.855 107 K HN 0.784 nan 8.250 nan 0.000 0.531 108 I N -1.618 118.896 120.570 -0.093 0.000 2.182 108 I HA -0.269 3.901 4.170 0.000 0.000 0.248 108 I C 1.168 177.122 176.117 -0.272 0.000 1.073 108 I CA 1.659 62.840 61.300 -0.198 0.000 1.335 108 I CB -0.513 37.346 38.000 -0.234 0.000 1.031 108 I HN 0.161 nan 8.210 nan 0.000 0.420 109 W N 1.674 122.887 121.300 -0.144 0.000 3.180 109 W HA 0.058 4.718 4.660 0.001 0.000 0.254 109 W C 1.439 177.879 176.519 -0.130 0.000 1.318 109 W CA 0.632 57.916 57.345 -0.102 0.000 1.608 109 W CB -0.222 29.209 29.460 -0.047 0.000 1.124 109 W HN 0.243 nan 8.180 nan 0.000 0.694 110 D N -0.828 119.568 120.400 -0.006 0.000 2.366 110 D HA 0.040 4.680 4.640 0.000 0.000 0.205 110 D C 2.264 178.493 176.300 -0.118 0.000 1.022 110 D CA 0.768 54.745 54.000 -0.039 0.000 0.868 110 D CB -0.182 40.592 40.800 -0.043 0.000 0.953 110 D HN -0.015 nan 8.370 nan 0.000 0.514 111 A N 1.320 124.021 122.820 -0.198 0.000 1.940 111 A HA -0.260 4.060 4.320 0.000 0.000 0.221 111 A C 1.743 178.961 177.584 -0.610 0.000 1.190 111 A CA 1.557 53.401 52.037 -0.321 0.000 0.647 111 A CB -0.433 18.357 19.000 -0.349 0.000 0.821 111 A HN 0.265 nan 8.150 nan 0.000 0.457 112 N N -1.241 117.141 118.700 -0.531 0.000 2.236 112 N HA 0.080 4.820 4.740 0.000 0.000 0.196 112 N C 0.827 176.248 175.510 -0.149 0.000 1.114 112 N CA 0.723 53.410 53.050 -0.605 0.000 0.859 112 N CB 0.513 38.794 38.487 -0.343 0.000 0.982 112 N HN 0.428 nan 8.380 nan 0.000 0.493 113 G N 1.186 109.964 108.800 -0.037 0.000 4.644 113 G HA2 0.208 4.169 3.960 0.000 0.000 0.307 113 G HA3 0.208 4.169 3.960 0.000 0.000 0.307 113 G C -0.126 174.816 174.900 0.070 0.000 1.331 113 G CA -0.194 44.950 45.100 0.075 0.000 1.059 113 G HN 0.138 nan 8.290 nan 0.000 0.590 114 S N -1.118 114.637 115.700 0.092 0.000 2.599 114 S HA 0.536 5.006 4.470 0.000 0.000 0.294 114 S C 1.003 175.697 174.600 0.156 0.000 1.094 114 S CA -0.901 57.364 58.200 0.109 0.000 0.931 114 S CB 2.392 65.655 63.200 0.105 0.000 1.093 114 S HN 0.020 nan 8.310 nan 0.000 0.488 115 R N 1.060 121.633 120.500 0.122 0.000 2.096 115 R HA -0.077 4.263 4.340 0.000 0.000 0.235 115 R C 1.209 177.582 176.300 0.122 0.000 1.127 115 R CA 2.158 58.325 56.100 0.112 0.000 0.968 115 R CB -0.977 29.370 30.300 0.078 0.000 0.861 115 R HN 0.892 nan 8.270 nan 0.000 0.440 116 D N -0.301 120.179 120.400 0.133 0.000 2.077 116 D HA -0.162 4.478 4.640 0.000 0.000 0.196 116 D C 1.827 178.203 176.300 0.128 0.000 0.986 116 D CA 0.881 54.947 54.000 0.110 0.000 0.829 116 D CB -0.882 39.972 40.800 0.091 0.000 0.983 116 D HN 0.097 nan 8.370 nan 0.000 0.453 117 F N 0.710 120.693 119.950 0.055 0.000 2.120 117 F HA -0.096 4.431 4.527 0.000 0.000 0.300 117 F C 2.098 177.959 175.800 0.103 0.000 1.095 117 F CA 1.134 59.176 58.000 0.071 0.000 1.249 117 F CB -0.166 38.880 39.000 0.077 0.000 0.995 117 F HN -0.075 nan 8.300 nan 0.000 0.480 118 L N -0.620 120.796 121.223 0.321 0.000 2.633 118 L HA -0.155 4.185 4.340 0.000 0.000 0.235 118 L C 1.276 178.261 176.870 0.192 0.000 1.163 118 L CA 0.598 55.622 54.840 0.307 0.000 0.859 118 L CB -0.533 41.693 42.059 0.278 0.000 0.973 118 L HN 0.202 nan 8.230 nan 0.000 0.451 119 D N -1.038 119.417 120.400 0.092 0.000 2.725 119 D HA -0.028 4.613 4.640 0.000 0.000 0.269 119 D C 2.220 178.491 176.300 -0.049 0.000 1.018 119 D CA 1.139 55.148 54.000 0.014 0.000 0.956 119 D CB 0.241 41.049 40.800 0.013 0.000 1.141 119 D HN 0.155 nan 8.370 nan 0.000 0.478 120 S N 1.623 117.283 115.700 -0.067 0.000 2.399 120 S HA -0.228 4.242 4.470 0.000 0.000 0.235 120 S C 2.214 176.747 174.600 -0.111 0.000 1.063 120 S CA 1.078 59.207 58.200 -0.117 0.000 1.070 120 S CB -0.772 62.298 63.200 -0.216 0.000 0.904 120 S HN 0.195 nan 8.310 nan 0.000 0.456 121 L N 0.955 122.130 121.223 -0.080 0.000 1.961 121 L HA 0.183 4.523 4.340 0.000 0.000 0.209 121 L C 1.782 178.434 176.870 -0.362 0.000 1.075 121 L CA 1.291 56.037 54.840 -0.157 0.000 0.749 121 L CB -0.692 41.375 42.059 0.014 0.000 0.890 121 L HN 0.652 nan 8.230 nan 0.000 0.433 122 G N -1.475 107.086 108.800 -0.400 0.000 2.414 122 G HA2 -0.131 3.829 3.960 0.000 0.000 0.191 122 G HA3 -0.131 3.829 3.960 0.000 0.000 0.191 122 G C -0.415 174.180 174.900 -0.509 0.000 1.082 122 G CA -0.747 44.121 45.100 -0.388 0.000 0.785 122 G HN 0.111 nan 8.290 nan 0.000 0.484 123 F N 1.534 121.507 119.950 0.040 0.000 2.818 123 F HA 0.266 4.793 4.527 0.000 0.000 0.369 123 F C 1.905 177.733 175.800 0.046 0.000 1.327 123 F CA -0.057 57.970 58.000 0.044 0.000 1.211 123 F CB 0.320 39.353 39.000 0.056 0.000 1.036 123 F HN 0.191 nan 8.300 nan 0.000 0.510 124 S N -0.945 114.837 115.700 0.137 0.000 2.378 124 S HA -0.295 4.175 4.470 0.000 0.000 0.229 124 S C 1.984 176.647 174.600 0.106 0.000 1.052 124 S CA 2.261 60.522 58.200 0.101 0.000 1.084 124 S CB -1.317 61.913 63.200 0.051 0.000 0.950 124 S HN 0.535 nan 8.310 nan 0.000 0.440 125 T N 0.729 115.345 114.554 0.104 0.000 3.219 125 T HA 0.011 4.361 4.350 0.000 0.000 0.264 125 T C 0.516 175.276 174.700 0.101 0.000 1.178 125 T CA 0.415 62.568 62.100 0.089 0.000 1.057 125 T CB -0.640 68.277 68.868 0.082 0.000 0.919 125 T HN 0.645 nan 8.240 nan 0.000 0.545 126 R N 0.564 121.143 120.500 0.131 0.000 2.668 126 R HA 0.346 4.686 4.340 0.000 0.000 0.279 126 R C 0.164 176.523 176.300 0.099 0.000 0.976 126 R CA -0.752 55.419 56.100 0.119 0.000 0.978 126 R CB 1.008 31.397 30.300 0.149 0.000 1.133 126 R HN -0.043 nan 8.270 nan 0.000 0.484 127 E N 1.290 121.537 120.200 0.078 0.000 3.140 127 E HA -0.126 4.224 4.350 0.000 0.000 0.352 127 E C -0.579 176.068 176.600 0.079 0.000 1.493 127 E CA 0.669 57.110 56.400 0.069 0.000 1.812 127 E CB 0.304 30.040 29.700 0.061 0.000 0.945 127 E HN 0.507 nan 8.360 nan 0.000 0.600 128 E N -1.096 119.146 120.200 0.070 0.000 2.246 128 E HA 0.334 4.684 4.350 0.000 0.000 0.266 128 E C -0.228 176.414 176.600 0.069 0.000 0.880 128 E CA 0.132 56.576 56.400 0.073 0.000 0.762 128 E CB 1.354 31.092 29.700 0.062 0.000 1.180 128 E HN 0.649 nan 8.360 nan 0.000 0.416 129 G N 4.291 113.138 108.800 0.079 0.000 2.136 129 G HA2 -0.246 3.715 3.960 0.000 0.000 0.242 129 G HA3 -0.246 3.715 3.960 0.000 0.000 0.242 129 G C -0.134 174.836 174.900 0.117 0.000 0.989 129 G CA 0.527 45.677 45.100 0.084 0.000 0.682 129 G HN 0.536 nan 8.290 nan 0.000 0.522 130 D N 0.026 120.494 120.400 0.113 0.000 2.427 130 D HA 0.509 5.149 4.640 0.000 0.000 0.226 130 D C 1.359 177.710 176.300 0.085 0.000 1.076 130 D CA -0.797 53.278 54.000 0.125 0.000 0.849 130 D CB 0.486 41.357 40.800 0.117 0.000 1.052 130 D HN 0.068 nan 8.370 nan 0.000 0.515 131 L N 3.220 124.499 121.223 0.093 0.000 2.591 131 L HA 0.382 4.722 4.340 0.000 0.000 0.228 131 L C 1.408 178.219 176.870 -0.098 0.000 1.133 131 L CA 0.356 55.239 54.840 0.072 0.000 0.880 131 L CB -0.720 41.453 42.059 0.191 0.000 1.033 131 L HN 0.739 nan 8.230 nan 0.000 0.450 132 G N 0.358 109.008 108.800 -0.248 0.000 2.685 132 G HA2 -0.174 3.786 3.960 0.000 0.000 0.387 132 G HA3 -0.174 3.786 3.960 0.000 0.000 0.387 132 G C -2.532 171.851 174.900 -0.860 0.000 1.324 132 G CA -0.728 44.034 45.100 -0.563 0.000 0.878 132 G HN -0.039 nan 8.290 nan 0.000 0.527 133 P HA 0.235 nan 4.420 nan 0.000 0.286 133 P C 1.378 178.479 177.300 -0.332 0.000 1.577 133 P CA 0.506 62.949 63.100 -1.096 0.000 0.805 133 P CB -0.623 30.579 31.700 -0.829 0.000 1.706 134 V N -2.707 117.059 119.914 -0.247 0.000 3.994 134 V HA -0.137 3.984 4.120 0.000 0.000 0.269 134 V C 1.446 177.475 176.094 -0.107 0.000 0.932 134 V CA 0.200 62.432 62.300 -0.114 0.000 0.938 134 V CB -1.105 30.726 31.823 0.013 0.000 1.214 134 V HN 0.052 nan 8.190 nan 0.000 0.423 135 Y N 1.144 121.240 120.300 -0.339 0.000 2.053 135 Y HA -0.092 4.458 4.550 0.000 0.000 0.277 135 Y C 2.861 178.309 175.900 -0.754 0.000 1.159 135 Y CA 2.342 60.026 58.100 -0.694 0.000 1.125 135 Y CB -1.347 36.159 38.460 -1.590 0.000 0.969 135 Y HN 0.772 nan 8.280 nan 0.000 0.492 136 G N -0.369 108.146 108.800 -0.476 0.000 2.505 136 G HA2 -0.360 3.601 3.960 0.000 0.000 0.220 136 G HA3 -0.360 3.601 3.960 0.000 0.000 0.220 136 G C 1.532 176.404 174.900 -0.047 0.000 1.145 136 G CA 1.153 46.074 45.100 -0.299 0.000 0.761 136 G HN 0.448 nan 8.290 nan 0.000 0.571 137 F N 0.887 120.771 119.950 -0.111 0.000 2.269 137 F HA -0.017 4.510 4.527 0.000 0.000 0.301 137 F C 2.705 178.499 175.800 -0.010 0.000 1.082 137 F CA 1.625 59.619 58.000 -0.011 0.000 1.360 137 F CB 0.135 39.104 39.000 -0.051 0.000 1.041 137 F HN 0.097 nan 8.300 nan 0.000 0.512 138 Q N -0.988 118.799 119.800 -0.022 0.000 2.134 138 Q HA -0.104 4.236 4.340 0.000 0.000 0.195 138 Q C 2.112 178.244 176.000 0.220 0.000 0.958 138 Q CA 1.175 56.997 55.803 0.032 0.000 0.840 138 Q CB -1.084 27.728 28.738 0.124 0.000 0.918 138 Q HN 0.483 nan 8.270 nan 0.000 0.467 139 W N 1.949 123.198 121.300 -0.086 0.000 2.308 139 W HA -0.184 4.476 4.660 0.000 0.000 0.301 139 W C 1.929 178.350 176.519 -0.163 0.000 1.220 139 W CA 1.264 58.559 57.345 -0.083 0.000 1.240 139 W CB -0.148 29.259 29.460 -0.088 0.000 1.142 139 W HN 0.206 nan 8.180 nan 0.000 0.521 140 R N -2.653 117.782 120.500 -0.107 0.000 2.342 140 R HA 0.118 4.458 4.340 0.000 0.000 0.204 140 R C 0.241 176.114 176.300 -0.712 0.000 0.882 140 R CA 0.629 56.438 56.100 -0.485 0.000 1.041 140 R CB -0.318 29.502 30.300 -0.800 0.000 1.188 140 R HN 0.272 nan 8.270 nan 0.000 0.598 141 H N -0.226 118.672 119.070 -0.286 0.000 2.676 141 H HA 0.215 4.771 4.556 0.001 0.000 0.238 141 H C -0.934 174.005 175.328 -0.648 0.000 1.276 141 H CA -0.835 54.929 56.048 -0.473 0.000 0.983 141 H CB -0.394 29.016 29.762 -0.587 0.000 2.000 141 H HN -0.043 nan 8.280 nan 0.000 0.584 142 F N 1.802 121.523 119.950 -0.381 0.000 2.494 142 F HA 0.353 4.880 4.527 0.000 0.000 0.369 142 F C 1.195 176.897 175.800 -0.164 0.000 1.098 142 F CA 1.579 59.410 58.000 -0.282 0.000 1.154 142 F CB 0.185 39.094 39.000 -0.151 0.000 1.103 142 F HN 0.531 nan 8.300 nan 0.000 0.549 143 G N 3.587 112.306 108.800 -0.134 0.000 2.905 143 G HA2 -0.141 3.819 3.960 0.000 0.000 0.199 143 G HA3 -0.141 3.819 3.960 0.000 0.000 0.199 143 G C 0.414 175.340 174.900 0.043 0.000 1.370 143 G CA -0.294 44.823 45.100 0.028 0.000 0.966 143 G HN 1.226 nan 8.290 nan 0.000 0.522 144 A N 0.874 123.711 122.820 0.028 0.000 2.624 144 A HA 0.392 4.712 4.320 0.000 0.000 0.231 144 A C 0.658 178.452 177.584 0.350 0.000 1.034 144 A CA 1.686 53.829 52.037 0.177 0.000 0.754 144 A CB 0.065 19.161 19.000 0.160 0.000 0.953 144 A HN 0.951 nan 8.150 nan 0.000 0.509 145 E N -0.107 120.273 120.200 0.300 0.000 2.392 145 E HA 0.412 4.762 4.350 0.000 0.000 0.256 145 E C -1.234 175.561 176.600 0.325 0.000 1.145 145 E CA 0.259 56.819 56.400 0.267 0.000 0.929 145 E CB 0.279 30.082 29.700 0.171 0.000 0.998 145 E HN 0.466 nan 8.360 nan 0.000 0.442 146 Y N 1.572 121.882 120.300 0.017 0.000 2.446 146 Y HA 0.352 4.903 4.550 0.001 0.000 0.345 146 Y C 0.378 176.263 175.900 -0.024 0.000 0.984 146 Y CA -0.411 57.615 58.100 -0.124 0.000 1.058 146 Y CB 1.447 39.634 38.460 -0.455 0.000 1.220 146 Y HN 0.477 nan 8.280 nan 0.000 0.455 147 R N 1.022 121.416 120.500 -0.178 0.000 2.411 147 R HA 0.286 4.626 4.340 0.000 0.000 0.176 147 R C -0.958 175.259 176.300 -0.137 0.000 1.072 147 R CA 0.505 56.560 56.100 -0.075 0.000 1.132 147 R CB 0.121 30.378 30.300 -0.072 0.000 1.203 147 R HN 0.716 nan 8.270 nan 0.000 0.537 148 D N -1.147 119.025 120.400 -0.380 0.000 2.596 148 D HA 0.223 4.863 4.640 0.000 0.000 0.262 148 D C 0.622 176.764 176.300 -0.264 0.000 1.210 148 D CA -0.785 53.085 54.000 -0.216 0.000 0.873 148 D CB 0.906 41.664 40.800 -0.070 0.000 1.408 148 D HN -0.006 nan 8.370 nan 0.000 0.441 149 M N -0.513 119.087 119.600 -0.001 0.000 2.697 149 M HA 0.009 4.490 4.480 0.000 0.000 0.276 149 M C 0.927 177.249 176.300 0.036 0.000 1.078 149 M CA 1.074 56.430 55.300 0.094 0.000 1.079 149 M CB -1.100 31.584 32.600 0.139 0.000 1.207 149 M HN 0.445 nan 8.290 nan 0.000 0.506 150 E N 1.839 122.050 120.200 0.018 0.000 2.877 150 E HA 0.071 4.422 4.350 0.000 0.000 0.230 150 E C -1.222 175.315 176.600 -0.106 0.000 1.126 150 E CA 0.452 56.839 56.400 -0.021 0.000 0.946 150 E CB -0.132 29.560 29.700 -0.013 0.000 0.965 150 E HN 0.463 nan 8.360 nan 0.000 0.529 151 S N 2.869 118.474 115.700 -0.158 0.000 2.622 151 S HA 0.145 4.615 4.470 0.000 0.000 0.275 151 S C -1.996 172.347 174.600 -0.428 0.000 1.112 151 S CA -0.984 57.003 58.200 -0.356 0.000 0.837 151 S CB 0.881 63.723 63.200 -0.597 0.000 1.082 151 S HN 0.511 nan 8.310 nan 0.000 0.456 152 D N 0.474 120.563 120.400 -0.520 0.000 2.198 152 D HA 0.548 5.188 4.640 0.000 0.000 0.245 152 D C -0.476 175.442 176.300 -0.637 0.000 1.079 152 D CA 0.125 53.882 54.000 -0.406 0.000 0.854 152 D CB 0.673 41.332 40.800 -0.235 0.000 1.148 152 D HN 0.581 nan 8.370 nan 0.000 0.456 153 Y N 0.596 120.786 120.300 -0.184 0.000 2.438 153 Y HA 0.105 4.656 4.550 0.001 0.000 0.274 153 Y C 1.549 177.311 175.900 -0.230 0.000 1.085 153 Y CA -0.453 57.477 58.100 -0.282 0.000 1.199 153 Y CB 0.413 38.505 38.460 -0.612 0.000 1.317 153 Y HN 0.282 nan 8.280 nan 0.000 0.545 154 S N 1.226 116.917 115.700 -0.017 0.000 3.001 154 S HA 0.018 4.489 4.470 0.000 0.000 0.246 154 S C 1.149 175.810 174.600 0.101 0.000 0.618 154 S CA 1.381 59.632 58.200 0.085 0.000 2.085 154 S CB -1.176 62.060 63.200 0.059 0.000 1.113 154 S HN 0.848 nan 8.310 nan 0.000 0.603 155 G N 1.563 110.451 108.800 0.146 0.000 3.345 155 G HA2 -0.117 3.843 3.960 0.000 0.000 0.199 155 G HA3 -0.117 3.843 3.960 0.000 0.000 0.199 155 G C -0.084 174.890 174.900 0.124 0.000 1.057 155 G CA -0.441 44.728 45.100 0.115 0.000 0.865 155 G HN 0.552 nan 8.290 nan 0.000 0.449 156 Q N 0.563 120.447 119.800 0.139 0.000 2.443 156 Q HA 0.454 4.795 4.340 0.000 0.000 0.232 156 Q C 1.379 177.467 176.000 0.147 0.000 1.026 156 Q CA 0.624 56.512 55.803 0.141 0.000 0.924 156 Q CB 0.644 29.485 28.738 0.172 0.000 1.256 156 Q HN 1.309 nan 8.270 nan 0.000 0.519 157 G N -0.360 108.507 108.800 0.110 0.000 2.564 157 G HA2 -0.290 3.670 3.960 0.000 0.000 0.309 157 G HA3 -0.290 3.670 3.960 0.000 0.000 0.309 157 G C -0.669 174.281 174.900 0.084 0.000 1.320 157 G CA -0.110 45.041 45.100 0.086 0.000 0.941 157 G HN 0.531 nan 8.290 nan 0.000 0.543 158 V N 0.686 120.645 119.914 0.076 0.000 2.495 158 V HA 0.460 4.581 4.120 0.000 0.000 0.298 158 V C -0.388 175.705 176.094 -0.000 0.000 1.031 158 V CA -0.355 61.970 62.300 0.042 0.000 0.871 158 V CB 1.805 33.636 31.823 0.013 0.000 0.988 158 V HN 0.756 nan 8.190 nan 0.000 0.432 159 D N 3.389 123.781 120.400 -0.013 0.000 2.422 159 D HA 0.210 4.850 4.640 0.000 0.000 0.227 159 D C 0.939 177.212 176.300 -0.045 0.000 1.190 159 D CA 0.223 54.197 54.000 -0.044 0.000 0.905 159 D CB 1.214 42.006 40.800 -0.013 0.000 1.034 159 D HN 0.588 nan 8.370 nan 0.000 0.507 160 Q N 2.096 121.858 119.800 -0.065 0.000 2.163 160 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 160 Q C 1.689 177.636 176.000 -0.090 0.000 0.954 160 Q CA 0.344 56.089 55.803 -0.096 0.000 0.851 160 Q CB 0.258 28.911 28.738 -0.142 0.000 0.928 160 Q HN 0.416 nan 8.270 nan 0.000 0.459 161 L N 1.163 122.337 121.223 -0.081 0.000 1.989 161 L HA -0.247 4.093 4.340 0.000 0.000 0.211 161 L C 2.338 179.181 176.870 -0.045 0.000 1.071 161 L CA 1.926 56.720 54.840 -0.077 0.000 0.749 161 L CB -0.586 41.477 42.059 0.008 0.000 0.890 161 L HN 0.127 nan 8.230 nan 0.000 0.431 162 Q N 0.344 120.134 119.800 -0.018 0.000 1.975 162 Q HA -0.282 4.058 4.340 0.000 0.000 0.205 162 Q C 2.376 178.360 176.000 -0.025 0.000 0.990 162 Q CA 2.428 58.226 55.803 -0.008 0.000 0.845 162 Q CB -0.509 28.234 28.738 0.008 0.000 0.913 162 Q HN 0.537 nan 8.270 nan 0.000 0.420 163 K N -0.656 119.726 120.400 -0.029 0.000 2.127 163 K HA -0.131 4.190 4.320 0.000 0.000 0.208 163 K C 1.872 178.448 176.600 -0.040 0.000 1.047 163 K CA 1.522 57.790 56.287 -0.032 0.000 0.927 163 K CB -0.539 31.941 32.500 -0.034 0.000 0.716 163 K HN 0.119 nan 8.250 nan 0.000 0.450 164 V N 1.435 121.319 119.914 -0.050 0.000 2.261 164 V HA -0.261 3.859 4.120 0.000 0.000 0.246 164 V C 2.219 178.256 176.094 -0.095 0.000 1.047 164 V CA 1.908 64.176 62.300 -0.053 0.000 1.015 164 V CB -0.465 31.338 31.823 -0.034 0.000 0.642 164 V HN 0.369 nan 8.190 nan 0.000 0.446 165 I N 0.616 121.121 120.570 -0.108 0.000 2.248 165 I HA -0.254 3.916 4.170 0.000 0.000 0.248 165 I C 2.211 178.289 176.117 -0.066 0.000 1.107 165 I CA 1.803 63.042 61.300 -0.101 0.000 1.373 165 I CB -1.744 36.223 38.000 -0.055 0.000 1.055 165 I HN 0.362 nan 8.210 nan 0.000 0.418 166 D N 1.261 121.634 120.400 -0.045 0.000 2.084 166 D HA -0.138 4.502 4.640 0.000 0.000 0.194 166 D C 2.157 178.436 176.300 -0.036 0.000 0.990 166 D CA 1.918 55.898 54.000 -0.033 0.000 0.826 166 D CB -0.726 40.060 40.800 -0.024 0.000 0.971 166 D HN 0.311 nan 8.370 nan 0.000 0.453 167 T N 1.381 115.913 114.554 -0.037 0.000 2.962 167 T HA -0.006 4.344 4.350 0.000 0.000 0.270 167 T C 2.035 176.714 174.700 -0.035 0.000 1.088 167 T CA 0.338 62.421 62.100 -0.028 0.000 1.127 167 T CB -0.071 68.786 68.868 -0.018 0.000 0.883 167 T HN 0.216 nan 8.240 nan 0.000 0.493 168 I N 0.314 120.852 120.570 -0.054 0.000 2.676 168 I HA -0.060 4.110 4.170 0.000 0.000 0.259 168 I C 2.182 178.267 176.117 -0.052 0.000 1.194 168 I CA 1.169 62.430 61.300 -0.064 0.000 1.473 168 I CB -0.266 37.665 38.000 -0.115 0.000 1.096 168 I HN 0.266 nan 8.210 nan 0.000 0.443 169 K N 0.620 120.993 120.400 -0.044 0.000 2.214 169 K HA -0.015 4.306 4.320 0.000 0.000 0.210 169 K C 2.184 178.766 176.600 -0.030 0.000 1.036 169 K CA 1.351 57.617 56.287 -0.035 0.000 0.958 169 K CB -0.441 32.041 32.500 -0.031 0.000 0.973 169 K HN 0.223 nan 8.250 nan 0.000 0.466 170 T N 0.079 114.617 114.554 -0.027 0.000 2.721 170 T HA -0.232 4.118 4.350 0.000 0.000 0.268 170 T C 0.654 175.340 174.700 -0.023 0.000 1.038 170 T CA 1.738 63.824 62.100 -0.022 0.000 1.145 170 T CB -0.281 68.576 68.868 -0.020 0.000 0.858 170 T HN 0.182 nan 8.240 nan 0.000 0.459 171 N N 1.008 119.692 118.700 -0.026 0.000 2.664 171 N HA 0.332 5.073 4.740 0.000 0.000 0.268 171 N C -2.461 173.028 175.510 -0.034 0.000 1.222 171 N CA -1.687 51.347 53.050 -0.027 0.000 0.805 171 N CB 1.860 40.334 38.487 -0.022 0.000 1.399 171 N HN -0.122 nan 8.380 nan 0.000 0.547 172 P HA -0.022 nan 4.420 nan 0.000 0.221 172 P C 0.023 177.278 177.300 -0.076 0.000 1.150 172 P CA 1.183 64.248 63.100 -0.058 0.000 0.800 172 P CB 0.238 31.900 31.700 -0.064 0.000 0.787 173 D N -1.560 118.797 120.400 -0.070 0.000 2.395 173 D HA 0.037 4.678 4.640 0.000 0.000 0.213 173 D C 0.085 176.356 176.300 -0.048 0.000 1.110 173 D CA -0.540 53.405 54.000 -0.092 0.000 0.835 173 D CB -0.950 39.788 40.800 -0.104 0.000 0.965 173 D HN -0.041 nan 8.370 nan 0.000 0.505 174 D N 1.221 121.606 120.400 -0.025 0.000 2.694 174 D HA -0.141 4.499 4.640 0.000 0.000 0.223 174 D C 0.467 176.781 176.300 0.024 0.000 1.158 174 D CA 0.636 54.636 54.000 -0.001 0.000 0.859 174 D CB 0.649 41.450 40.800 0.001 0.000 1.210 174 D HN 0.044 nan 8.370 nan 0.000 0.506 175 R N 2.282 122.804 120.500 0.037 0.000 2.700 175 R HA 0.142 4.482 4.340 0.000 0.000 0.399 175 R C 0.504 176.830 176.300 0.043 0.000 1.115 175 R CA -0.110 56.029 56.100 0.065 0.000 1.058 175 R CB 0.436 30.770 30.300 0.058 0.000 1.389 175 R HN 0.393 nan 8.270 nan 0.000 0.582 176 R N 0.180 120.702 120.500 0.036 0.000 2.549 176 R HA 0.176 4.517 4.340 0.000 0.000 0.399 176 R C -0.266 176.050 176.300 0.026 0.000 0.964 176 R CA -0.267 55.843 56.100 0.016 0.000 1.173 176 R CB -0.155 30.143 30.300 -0.003 0.000 1.535 176 R HN 0.073 nan 8.270 nan 0.000 0.551 177 I N 3.556 124.167 120.570 0.068 0.000 2.800 177 I HA 0.047 4.217 4.170 0.000 0.000 0.309 177 I C 0.320 176.511 176.117 0.123 0.000 1.182 177 I CA 0.110 61.482 61.300 0.121 0.000 1.794 177 I CB -0.535 37.590 38.000 0.209 0.000 1.548 177 I HN 0.245 nan 8.210 nan 0.000 0.850 178 I N 3.140 123.733 120.570 0.038 0.000 2.689 178 I HA 0.610 4.781 4.170 0.000 0.000 0.299 178 I C -0.757 175.329 176.117 -0.053 0.000 1.059 178 I CA -0.885 60.400 61.300 -0.025 0.000 1.055 178 I CB 2.095 40.057 38.000 -0.064 0.000 1.243 178 I HN 0.306 nan 8.210 nan 0.000 0.425 179 M N 6.788 126.338 119.600 -0.083 0.000 1.987 179 M HA 0.376 4.856 4.480 0.000 0.000 0.298 179 M C -1.419 174.824 176.300 -0.095 0.000 0.892 179 M CA -0.426 54.793 55.300 -0.134 0.000 0.885 179 M CB 0.836 33.312 32.600 -0.207 0.000 1.469 179 M HN 0.867 nan 8.290 nan 0.000 0.389 180 C N 2.813 122.060 119.300 -0.087 0.000 2.627 180 C HA 0.408 4.869 4.460 0.000 0.000 0.404 180 C C 1.569 176.691 174.990 0.221 0.000 1.340 180 C CA 0.216 59.262 59.018 0.047 0.000 1.758 180 C CB -0.127 27.598 27.740 -0.025 0.000 2.501 180 C HN 0.949 nan 8.230 nan 0.000 0.588 181 A N 5.776 128.767 122.820 0.286 0.000 2.030 181 A HA 0.074 4.394 4.320 0.000 0.000 0.215 181 A C 1.052 178.760 177.584 0.207 0.000 1.164 181 A CA -0.081 52.113 52.037 0.262 0.000 0.697 181 A CB -0.182 18.902 19.000 0.139 0.000 0.827 181 A HN 0.927 nan 8.150 nan 0.000 0.457 182 W N 2.280 123.658 121.300 0.130 0.000 2.529 182 W HA 0.225 4.885 4.660 0.001 0.000 0.319 182 W C -0.881 175.719 176.519 0.136 0.000 1.362 182 W CA 0.033 57.432 57.345 0.091 0.000 1.348 182 W CB 0.247 29.757 29.460 0.082 0.000 1.403 182 W HN 0.224 nan 8.180 nan 0.000 0.519 183 N N 8.211 126.581 118.700 -0.550 0.000 2.623 183 N HA 0.215 4.955 4.740 0.000 0.000 0.256 183 N C -1.897 173.345 175.510 -0.446 0.000 1.045 183 N CA -1.939 50.875 53.050 -0.395 0.000 0.863 183 N CB 1.567 39.711 38.487 -0.571 0.000 1.182 183 N HN 0.080 nan 8.380 nan 0.000 0.523 184 P HA -0.164 nan 4.420 nan 0.000 0.217 184 P C 1.203 178.430 177.300 -0.121 0.000 1.148 184 P CA 1.245 64.273 63.100 -0.120 0.000 0.834 184 P CB 0.499 32.255 31.700 0.093 0.000 0.783 185 R N -0.208 120.218 120.500 -0.123 0.000 2.057 185 R HA -0.023 4.317 4.340 0.000 0.000 0.224 185 R C 0.845 177.076 176.300 -0.114 0.000 1.136 185 R CA 1.274 57.324 56.100 -0.084 0.000 0.968 185 R CB -0.361 29.905 30.300 -0.056 0.000 0.863 185 R HN -0.009 nan 8.270 nan 0.000 0.433 186 D N 1.122 121.413 120.400 -0.181 0.000 2.413 186 D HA -0.023 4.617 4.640 0.000 0.000 0.237 186 D C 1.034 177.197 176.300 -0.229 0.000 1.171 186 D CA 0.059 53.949 54.000 -0.183 0.000 0.839 186 D CB 0.691 41.391 40.800 -0.168 0.000 0.950 186 D HN 0.163 nan 8.370 nan 0.000 0.499 187 L N 1.298 122.391 121.223 -0.218 0.000 2.022 187 L HA 0.067 4.408 4.340 0.000 0.000 0.204 187 L C -0.808 175.987 176.870 -0.124 0.000 1.076 187 L CA 1.388 56.080 54.840 -0.246 0.000 0.749 187 L CB -1.472 40.409 42.059 -0.298 0.000 0.903 187 L HN -0.075 nan 8.230 nan 0.000 0.439 188 P HA -0.129 nan 4.420 nan 0.000 0.224 188 P C 1.404 178.812 177.300 0.179 0.000 1.142 188 P CA 1.252 64.402 63.100 0.083 0.000 0.778 188 P CB -0.075 31.676 31.700 0.085 0.000 0.764 189 L N -3.478 117.734 121.223 -0.019 0.000 2.592 189 L HA 0.159 4.499 4.340 0.000 0.000 0.227 189 L C 1.172 177.778 176.870 -0.439 0.000 1.127 189 L CA 0.018 54.721 54.840 -0.229 0.000 0.884 189 L CB -0.603 41.303 42.059 -0.255 0.000 1.065 189 L HN 0.010 nan 8.230 nan 0.000 0.457 190 M N -0.848 118.616 119.600 -0.226 0.000 2.444 190 M HA 0.420 4.900 4.480 0.000 0.000 0.319 190 M C 1.179 177.464 176.300 -0.026 0.000 1.183 190 M CA -0.275 54.913 55.300 -0.186 0.000 1.032 190 M CB 1.745 34.269 32.600 -0.127 0.000 1.569 190 M HN -0.001 nan 8.290 nan 0.000 0.468 191 A N 2.476 125.322 122.820 0.044 0.000 1.833 191 A HA 0.158 4.478 4.320 0.000 0.000 0.215 191 A C 0.732 178.443 177.584 0.211 0.000 1.275 191 A CA 0.726 52.887 52.037 0.207 0.000 0.602 191 A CB -0.573 18.559 19.000 0.219 0.000 0.929 191 A HN 0.811 nan 8.150 nan 0.000 0.462 192 L N -1.076 120.271 121.223 0.207 0.000 2.276 192 L HA 0.553 4.893 4.340 0.000 0.000 0.286 192 L C -2.661 174.325 176.870 0.192 0.000 1.061 192 L CA -2.154 52.804 54.840 0.197 0.000 0.807 192 L CB 0.444 42.602 42.059 0.164 0.000 1.177 192 L HN 0.060 nan 8.230 nan 0.000 0.429 193 P HA 0.095 nan 4.420 nan 0.000 0.266 193 P C -2.503 174.933 177.300 0.226 0.000 1.180 193 P CA -0.485 62.696 63.100 0.135 0.000 0.765 193 P CB -0.480 31.372 31.700 0.252 0.000 0.806 194 P HA 0.186 nan 4.420 nan 0.000 0.278 194 P C 0.297 177.789 177.300 0.320 0.000 1.238 194 P CA -0.191 63.030 63.100 0.203 0.000 0.794 194 P CB 0.499 32.117 31.700 -0.136 0.000 0.955 195 C N -0.049 119.385 119.300 0.224 0.000 2.504 195 C HA 0.020 4.480 4.460 0.000 0.000 0.279 195 C C 0.826 175.745 174.990 -0.117 0.000 1.358 195 C CA 0.443 59.455 59.018 -0.009 0.000 1.747 195 C CB -1.581 26.032 27.740 -0.211 0.000 2.037 195 C HN 0.649 nan 8.230 nan 0.000 0.503 196 H N -0.129 119.256 119.070 0.525 0.000 2.820 196 H HA 0.452 5.008 4.556 0.000 0.000 0.278 196 H C 0.794 176.352 175.328 0.383 0.000 1.142 196 H CA 0.312 56.615 56.048 0.427 0.000 1.346 196 H CB 0.526 30.641 29.762 0.588 0.000 1.438 196 H HN 0.294 nan 8.280 nan 0.000 0.473 197 A N 4.202 127.232 122.820 0.350 0.000 1.997 197 A HA 0.252 4.572 4.320 0.000 0.000 0.212 197 A C 0.578 178.337 177.584 0.292 0.000 1.178 197 A CA 0.503 52.755 52.037 0.358 0.000 0.698 197 A CB 0.311 19.485 19.000 0.290 0.000 0.842 197 A HN 0.648 nan 8.150 nan 0.000 0.458 198 L N -2.183 119.174 121.223 0.222 0.000 2.940 198 L HA 0.604 4.945 4.340 0.000 0.000 0.270 198 L C -1.698 175.201 176.870 0.048 0.000 1.030 198 L CA -0.841 54.069 54.840 0.117 0.000 0.928 198 L CB 1.586 43.675 42.059 0.050 0.000 1.506 198 L HN 0.535 nan 8.230 nan 0.000 0.405 199 C N 0.384 119.652 119.300 -0.053 0.000 3.311 199 C HA 0.772 5.233 4.460 0.000 0.000 0.325 199 C C -1.106 173.694 174.990 -0.317 0.000 1.352 199 C CA -0.504 58.410 59.018 -0.174 0.000 1.308 199 C CB 1.455 29.109 27.740 -0.143 0.000 1.619 199 C HN 1.170 nan 8.230 nan 0.000 0.469 200 Q N 0.477 119.997 119.800 -0.466 0.000 2.315 200 Q HA 0.724 5.064 4.340 0.000 0.000 0.273 200 Q C -1.975 173.742 176.000 -0.472 0.000 1.053 200 Q CA -0.339 55.241 55.803 -0.371 0.000 0.817 200 Q CB 1.846 30.480 28.738 -0.173 0.000 1.326 200 Q HN 0.721 nan 8.270 nan 0.000 0.423 201 F N 1.683 121.666 119.950 0.055 0.000 2.518 201 F HA 0.692 5.220 4.527 0.001 0.000 0.338 201 F C -0.692 175.218 175.800 0.185 0.000 1.065 201 F CA -0.577 57.480 58.000 0.096 0.000 1.012 201 F CB 1.293 40.326 39.000 0.056 0.000 1.297 201 F HN 0.544 nan 8.300 nan 0.000 0.489 202 Y N -0.185 120.240 120.300 0.208 0.000 2.465 202 Y HA 0.573 5.124 4.550 0.001 0.000 0.323 202 Y C -2.142 173.805 175.900 0.078 0.000 1.191 202 Y CA -1.283 56.873 58.100 0.094 0.000 1.082 202 Y CB 1.125 39.610 38.460 0.043 0.000 1.334 202 Y HN 0.358 nan 8.280 nan 0.000 0.449 203 V N 6.389 126.024 119.914 -0.464 0.000 2.531 203 V HA 0.753 4.873 4.120 0.000 0.000 0.301 203 V C -1.123 174.673 176.094 -0.497 0.000 1.034 203 V CA -0.867 61.227 62.300 -0.344 0.000 0.865 203 V CB 1.368 33.079 31.823 -0.187 0.000 0.995 203 V HN 0.685 nan 8.190 nan 0.000 0.424 204 V N 5.881 125.607 119.914 -0.313 0.000 2.524 204 V HA 0.471 4.592 4.120 0.000 0.000 0.297 204 V C -0.075 175.969 176.094 -0.083 0.000 1.035 204 V CA -0.650 61.527 62.300 -0.205 0.000 0.867 204 V CB 1.712 33.462 31.823 -0.121 0.000 1.004 204 V HN 1.064 nan 8.190 nan 0.000 0.426 205 N N 4.571 123.231 118.700 -0.066 0.000 2.726 205 N HA -0.226 4.514 4.740 0.000 0.000 0.287 205 N C 0.440 175.932 175.510 -0.031 0.000 1.052 205 N CA 1.112 54.139 53.050 -0.038 0.000 0.805 205 N CB -1.160 37.315 38.487 -0.020 0.000 0.944 205 N HN 1.443 nan 8.380 nan 0.000 0.574 206 S N -2.239 113.437 115.700 -0.039 0.000 3.635 206 S HA -0.186 4.284 4.470 0.000 0.000 0.328 206 S C -0.239 174.350 174.600 -0.018 0.000 1.135 206 S CA 0.820 59.006 58.200 -0.025 0.000 0.942 206 S CB -0.639 62.553 63.200 -0.012 0.000 0.930 206 S HN 0.695 nan 8.310 nan 0.000 0.512 207 E N 0.723 120.907 120.200 -0.026 0.000 2.683 207 E HA 0.383 4.734 4.350 0.000 0.000 0.224 207 E C -0.433 176.177 176.600 0.016 0.000 1.046 207 E CA -0.594 55.804 56.400 -0.003 0.000 0.811 207 E CB 0.925 30.634 29.700 0.015 0.000 1.296 207 E HN 0.418 nan 8.360 nan 0.000 0.421 208 L N 1.905 123.139 121.223 0.020 0.000 2.418 208 L HA 0.192 4.532 4.340 0.000 0.000 0.274 208 L C -0.352 176.600 176.870 0.136 0.000 1.135 208 L CA 0.523 55.405 54.840 0.070 0.000 0.870 208 L CB 0.515 42.593 42.059 0.031 0.000 1.154 208 L HN 0.096 nan 8.230 nan 0.000 0.462 209 S N 3.514 119.360 115.700 0.245 0.000 2.599 209 S HA 0.698 5.168 4.470 0.000 0.000 0.294 209 S C -1.327 173.439 174.600 0.276 0.000 1.094 209 S CA -0.664 57.677 58.200 0.235 0.000 0.931 209 S CB 1.755 65.085 63.200 0.216 0.000 1.093 209 S HN 0.823 nan 8.310 nan 0.000 0.488 210 C N 1.910 121.312 119.300 0.170 0.000 2.698 210 C HA 0.772 5.232 4.460 0.000 0.000 0.309 210 C C -1.515 173.381 174.990 -0.156 0.000 1.186 210 C CA -0.212 58.829 59.018 0.037 0.000 1.474 210 C CB 1.230 29.142 27.740 0.287 0.000 2.020 210 C HN 0.985 nan 8.230 nan 0.000 0.474 211 Q N 3.996 123.624 119.800 -0.287 0.000 2.275 211 Q HA 0.620 4.960 4.340 0.000 0.000 0.266 211 Q C -1.775 174.051 176.000 -0.289 0.000 1.002 211 Q CA -0.598 54.996 55.803 -0.348 0.000 0.761 211 Q CB 1.719 30.293 28.738 -0.275 0.000 1.255 211 Q HN 0.825 nan 8.270 nan 0.000 0.446 212 L N 4.342 125.378 121.223 -0.311 0.000 2.289 212 L HA 0.448 4.789 4.340 0.000 0.000 0.285 212 L C -1.801 174.988 176.870 -0.135 0.000 1.049 212 L CA -0.305 54.423 54.840 -0.186 0.000 0.804 212 L CB 1.014 42.987 42.059 -0.144 0.000 1.195 212 L HN 0.679 nan 8.230 nan 0.000 0.428 213 Y N 4.395 124.606 120.300 -0.148 0.000 2.404 213 Y HA 0.432 4.983 4.550 0.001 0.000 0.344 213 Y C -0.331 175.531 175.900 -0.064 0.000 0.970 213 Y CA -0.151 57.866 58.100 -0.137 0.000 1.180 213 Y CB 0.784 39.162 38.460 -0.137 0.000 1.138 213 Y HN 0.779 nan 8.280 nan 0.000 0.510 214 Q N 6.485 125.972 119.800 -0.521 0.000 2.348 214 Q HA 0.296 4.636 4.340 0.000 0.000 0.265 214 Q C 0.752 176.508 176.000 -0.406 0.000 0.998 214 Q CA -0.742 54.911 55.803 -0.250 0.000 0.831 214 Q CB 1.012 29.716 28.738 -0.057 0.000 1.251 214 Q HN 0.918 nan 8.270 nan 0.000 0.456 215 R N 1.735 122.166 120.500 -0.115 0.000 2.115 215 R HA 0.072 4.412 4.340 0.000 0.000 0.226 215 R C 0.110 176.430 176.300 0.032 0.000 1.100 215 R CA 0.988 57.080 56.100 -0.012 0.000 0.980 215 R CB 0.249 30.586 30.300 0.062 0.000 0.875 215 R HN 0.356 nan 8.270 nan 0.000 0.445 216 S N -0.123 115.619 115.700 0.070 0.000 2.750 216 S HA 0.516 4.987 4.470 0.000 0.000 0.276 216 S C -0.984 173.725 174.600 0.181 0.000 1.165 216 S CA -0.586 57.724 58.200 0.183 0.000 1.047 216 S CB 1.659 64.990 63.200 0.219 0.000 1.056 216 S HN 0.458 nan 8.310 nan 0.000 0.481 217 G N 2.567 111.457 108.800 0.150 0.000 2.502 217 G HA2 0.458 4.418 3.960 0.000 0.000 0.311 217 G HA3 0.458 4.418 3.960 0.000 0.000 0.311 217 G C -1.154 173.637 174.900 -0.181 0.000 1.270 217 G CA -0.527 44.623 45.100 0.083 0.000 0.948 217 G HN 0.626 nan 8.290 nan 0.000 0.487 218 D N 3.115 123.430 120.400 -0.142 0.000 2.339 218 D HA 0.157 4.798 4.640 0.000 0.000 0.241 218 D C 1.353 177.650 176.300 -0.005 0.000 1.183 218 D CA -0.580 53.287 54.000 -0.222 0.000 0.859 218 D CB 0.966 41.831 40.800 0.109 0.000 1.067 218 D HN 0.097 nan 8.370 nan 0.000 0.484 219 M N 2.728 122.321 119.600 -0.012 0.000 2.506 219 M HA 0.120 4.600 4.480 0.000 0.000 0.260 219 M C 1.690 178.105 176.300 0.192 0.000 1.104 219 M CA 0.429 55.796 55.300 0.112 0.000 1.112 219 M CB -0.260 32.360 32.600 0.033 0.000 1.401 219 M HN 0.525 nan 8.290 nan 0.000 0.473 220 G N 0.759 109.619 108.800 0.101 0.000 2.497 220 G HA2 0.185 4.145 3.960 0.000 0.000 0.210 220 G HA3 0.185 4.145 3.960 0.000 0.000 0.210 220 G C 0.671 175.580 174.900 0.015 0.000 1.177 220 G CA -0.074 45.042 45.100 0.027 0.000 0.822 220 G HN 0.460 nan 8.290 nan 0.000 0.550 221 L N -0.848 120.376 121.223 0.001 0.000 2.732 221 L HA 0.839 5.179 4.340 0.000 0.000 0.246 221 L C 0.654 177.555 176.870 0.051 0.000 1.407 221 L CA 0.021 54.869 54.840 0.014 0.000 0.861 221 L CB 1.168 43.196 42.059 -0.052 0.000 1.161 221 L HN 0.167 nan 8.230 nan 0.000 0.510 222 G N -0.830 108.043 108.800 0.122 0.000 4.259 222 G HA2 0.010 3.970 3.960 0.000 0.000 0.193 222 G HA3 0.010 3.970 3.960 0.000 0.000 0.193 222 G C 0.628 175.681 174.900 0.255 0.000 1.373 222 G CA 0.497 45.692 45.100 0.158 0.000 1.011 222 G HN -0.057 nan 8.290 nan 0.000 0.408 223 V N 2.704 122.766 119.914 0.246 0.000 2.278 223 V HA -0.133 3.987 4.120 0.000 0.000 0.251 223 V C 0.138 176.322 176.094 0.150 0.000 1.062 223 V CA 3.029 65.493 62.300 0.274 0.000 1.038 223 V CB -1.125 30.921 31.823 0.371 0.000 0.646 223 V HN 0.299 nan 8.190 nan 0.000 0.447 224 P HA -0.183 nan 4.420 nan 0.000 0.215 224 P C 1.732 179.065 177.300 0.056 0.000 1.153 224 P CA 1.514 64.578 63.100 -0.060 0.000 0.853 224 P CB -0.140 31.512 31.700 -0.081 0.000 0.788 225 F N 0.908 120.876 119.950 0.030 0.000 2.102 225 F HA -0.242 4.285 4.527 0.000 0.000 0.298 225 F C 1.623 177.464 175.800 0.069 0.000 1.105 225 F CA 1.772 59.822 58.000 0.083 0.000 1.239 225 F CB -0.679 38.407 39.000 0.143 0.000 0.991 225 F HN -0.117 nan 8.300 nan 0.000 0.474 226 N N 0.574 119.535 118.700 0.435 0.000 2.270 226 N HA -0.120 4.620 4.740 0.000 0.000 0.181 226 N C 1.875 177.424 175.510 0.065 0.000 1.016 226 N CA 1.457 54.707 53.050 0.333 0.000 0.870 226 N CB -0.157 38.581 38.487 0.418 0.000 0.979 226 N HN 0.310 nan 8.380 nan 0.000 0.431 227 I N 1.380 121.867 120.570 -0.138 0.000 2.099 227 I HA -0.314 3.856 4.170 0.000 0.000 0.239 227 I C 2.578 178.382 176.117 -0.521 0.000 1.066 227 I CA 1.102 62.138 61.300 -0.440 0.000 1.324 227 I CB -0.619 37.087 38.000 -0.489 0.000 1.037 227 I HN 0.169 nan 8.210 nan 0.000 0.401 228 A N 0.439 123.045 122.820 -0.357 0.000 1.881 228 A HA -0.317 4.003 4.320 0.000 0.000 0.219 228 A C 2.471 179.941 177.584 -0.190 0.000 1.215 228 A CA 2.774 54.637 52.037 -0.290 0.000 0.648 228 A CB -1.178 17.693 19.000 -0.215 0.000 0.832 228 A HN 0.437 nan 8.150 nan 0.000 0.455 229 S N -1.510 114.099 115.700 -0.152 0.000 2.389 229 S HA -0.257 4.214 4.470 0.000 0.000 0.229 229 S C 1.861 176.388 174.600 -0.122 0.000 1.048 229 S CA 2.151 60.290 58.200 -0.103 0.000 1.117 229 S CB -0.672 62.530 63.200 0.004 0.000 1.020 229 S HN 0.658 nan 8.310 nan 0.000 0.430 230 Y N 1.359 121.541 120.300 -0.196 0.000 2.263 230 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 230 Y C 2.604 178.333 175.900 -0.284 0.000 1.130 230 Y CA 0.555 58.575 58.100 -0.134 0.000 1.179 230 Y CB -0.731 37.766 38.460 0.063 0.000 0.998 230 Y HN 0.290 nan 8.280 nan 0.000 0.532 231 A N 0.302 122.772 122.820 -0.582 0.000 1.896 231 A HA -0.301 4.020 4.320 0.000 0.000 0.220 231 A C 2.164 179.813 177.584 0.108 0.000 1.206 231 A CA 2.264 54.041 52.037 -0.432 0.000 0.647 231 A CB -1.211 17.219 19.000 -0.949 0.000 0.828 231 A HN 0.442 nan 8.150 nan 0.000 0.455 232 L N -0.798 120.550 121.223 0.210 0.000 1.994 232 L HA -0.103 4.237 4.340 0.000 0.000 0.208 232 L C 2.214 179.165 176.870 0.135 0.000 1.071 232 L CA 2.193 57.202 54.840 0.282 0.000 0.745 232 L CB -0.846 41.258 42.059 0.076 0.000 0.892 232 L HN 0.395 nan 8.230 nan 0.000 0.431 233 L N -0.714 120.538 121.223 0.049 0.000 2.197 233 L HA -0.210 4.130 4.340 0.000 0.000 0.215 233 L C 2.102 179.046 176.870 0.124 0.000 1.095 233 L CA 2.543 57.419 54.840 0.061 0.000 0.764 233 L CB -1.660 40.431 42.059 0.053 0.000 0.897 233 L HN 0.437 nan 8.230 nan 0.000 0.436 234 T N -1.715 112.945 114.554 0.177 0.000 2.894 234 T HA -0.106 4.244 4.350 0.000 0.000 0.258 234 T C 1.623 176.344 174.700 0.035 0.000 1.043 234 T CA 1.168 63.355 62.100 0.146 0.000 1.141 234 T CB -0.468 68.486 68.868 0.144 0.000 0.873 234 T HN 0.284 nan 8.240 nan 0.000 0.449 235 Y N 2.106 122.446 120.300 0.065 0.000 1.977 235 Y HA -0.287 4.263 4.550 0.000 0.000 0.264 235 Y C 2.643 178.564 175.900 0.036 0.000 1.167 235 Y CA 1.695 59.828 58.100 0.055 0.000 1.102 235 Y CB -0.718 37.781 38.460 0.064 0.000 0.948 235 Y HN 0.118 nan 8.280 nan 0.000 0.489 236 M N -1.241 118.440 119.600 0.135 0.000 2.143 236 M HA -0.279 4.201 4.480 0.000 0.000 0.258 236 M C 1.641 178.009 176.300 0.112 0.000 1.071 236 M CA 1.425 56.692 55.300 -0.055 0.000 1.088 236 M CB -0.492 31.943 32.600 -0.274 0.000 1.360 236 M HN 0.251 nan 8.290 nan 0.000 0.404 237 I N -0.189 120.420 120.570 0.064 0.000 2.876 237 I HA -0.019 4.151 4.170 0.000 0.000 0.264 237 I C 2.493 178.643 176.117 0.055 0.000 1.204 237 I CA 0.768 62.080 61.300 0.021 0.000 1.485 237 I CB -1.409 36.480 38.000 -0.185 0.000 1.103 237 I HN 0.144 nan 8.210 nan 0.000 0.446 238 A N -0.760 122.106 122.820 0.076 0.000 2.072 238 A HA -0.136 4.184 4.320 0.000 0.000 0.216 238 A C 2.095 179.796 177.584 0.195 0.000 1.156 238 A CA 0.830 52.906 52.037 0.065 0.000 0.701 238 A CB -0.506 18.484 19.000 -0.016 0.000 0.816 238 A HN 0.327 nan 8.150 nan 0.000 0.458 239 H N 1.161 120.328 119.070 0.162 0.000 2.343 239 H HA -0.045 4.511 4.556 0.001 0.000 0.307 239 H C 1.873 177.294 175.328 0.154 0.000 1.045 239 H CA 1.501 57.673 56.048 0.207 0.000 1.281 239 H CB -0.668 29.329 29.762 0.392 0.000 1.425 239 H HN 0.450 nan 8.280 nan 0.000 0.540 240 I N 0.497 121.255 120.570 0.313 0.000 3.185 240 I HA -0.146 4.024 4.170 0.000 0.000 0.286 240 I C 0.984 177.125 176.117 0.041 0.000 1.323 240 I CA 1.681 63.047 61.300 0.109 0.000 1.392 240 I CB -0.486 37.608 38.000 0.157 0.000 1.063 240 I HN 0.301 nan 8.210 nan 0.000 0.525 241 T N -3.213 111.371 114.554 0.050 0.000 3.075 241 T HA 0.481 4.831 4.350 0.000 0.000 0.251 241 T C 1.350 176.056 174.700 0.011 0.000 0.979 241 T CA 0.425 62.530 62.100 0.008 0.000 1.033 241 T CB 0.555 69.414 68.868 -0.016 0.000 1.104 241 T HN 0.668 nan 8.240 nan 0.000 0.473 242 G N 1.418 110.245 108.800 0.046 0.000 2.237 242 G HA2 0.024 3.984 3.960 0.000 0.000 0.153 242 G HA3 0.024 3.984 3.960 0.000 0.000 0.153 242 G C -0.526 174.404 174.900 0.051 0.000 1.039 242 G CA -0.392 44.743 45.100 0.060 0.000 0.719 242 G HN 0.591 nan 8.290 nan 0.000 0.491 243 L N 0.144 121.394 121.223 0.046 0.000 2.341 243 L HA 0.675 5.015 4.340 0.000 0.000 0.267 243 L C 0.281 177.162 176.870 0.019 0.000 1.009 243 L CA -1.480 53.373 54.840 0.021 0.000 0.819 243 L CB 1.300 43.357 42.059 -0.003 0.000 1.323 243 L HN -0.068 nan 8.230 nan 0.000 0.425 244 K N 1.049 121.454 120.400 0.008 0.000 2.453 244 K HA 0.174 4.494 4.320 0.000 0.000 0.280 244 K C -2.482 174.091 176.600 -0.045 0.000 1.045 244 K CA -1.656 54.628 56.287 -0.006 0.000 1.059 244 K CB -0.434 32.066 32.500 -0.000 0.000 0.901 244 K HN 0.178 nan 8.250 nan 0.000 0.475 245 P HA -0.133 nan 4.420 nan 0.000 0.264 245 P C 0.615 177.837 177.300 -0.130 0.000 1.173 245 P CA 0.580 63.547 63.100 -0.221 0.000 0.761 245 P CB 0.572 31.931 31.700 -0.569 0.000 0.794 246 G N 1.623 110.376 108.800 -0.078 0.000 2.495 246 G HA2 0.143 4.103 3.960 0.000 0.000 0.219 246 G HA3 0.143 4.103 3.960 0.000 0.000 0.219 246 G C -0.532 174.364 174.900 -0.008 0.000 1.875 246 G CA 0.366 45.457 45.100 -0.015 0.000 0.757 246 G HN 0.465 nan 8.290 nan 0.000 0.682 247 D N -1.069 119.357 120.400 0.043 0.000 2.857 247 D HA 0.458 5.099 4.640 0.000 0.000 0.227 247 D C -1.966 174.422 176.300 0.146 0.000 1.192 247 D CA -0.491 53.547 54.000 0.064 0.000 0.857 247 D CB 2.898 43.716 40.800 0.031 0.000 1.645 247 D HN 0.051 nan 8.370 nan 0.000 0.482 248 F N 3.245 123.200 119.950 0.008 0.000 2.427 248 F HA 0.519 5.046 4.527 0.000 0.000 0.348 248 F C -1.200 174.647 175.800 0.078 0.000 1.125 248 F CA -0.695 57.330 58.000 0.043 0.000 0.989 248 F CB 0.628 39.645 39.000 0.028 0.000 1.165 248 F HN 0.122 nan 8.300 nan 0.000 0.442 249 I N 6.240 126.407 120.570 -0.673 0.000 2.321 249 I HA 0.220 4.391 4.170 0.000 0.000 0.291 249 I C -0.261 175.455 176.117 -0.670 0.000 0.998 249 I CA -0.237 60.744 61.300 -0.532 0.000 1.227 249 I CB 0.974 38.779 38.000 -0.324 0.000 1.368 249 I HN 0.566 nan 8.210 nan 0.000 0.466 250 H N 5.348 124.141 119.070 -0.462 0.000 2.519 250 H HA 0.435 4.991 4.556 0.000 0.000 0.316 250 H C -0.987 174.218 175.328 -0.207 0.000 1.065 250 H CA -0.423 55.451 56.048 -0.291 0.000 1.264 250 H CB 0.982 30.811 29.762 0.111 0.000 1.413 250 H HN 0.509 nan 8.280 nan 0.000 0.465 251 T N 6.711 120.935 114.554 -0.550 0.000 2.770 251 T HA 0.325 4.675 4.350 0.000 0.000 0.283 251 T C -0.151 174.097 174.700 -0.753 0.000 0.988 251 T CA -0.592 61.192 62.100 -0.527 0.000 0.957 251 T CB 0.913 69.584 68.868 -0.328 0.000 0.930 251 T HN 0.401 nan 8.240 nan 0.000 0.443 252 L N 2.241 123.101 121.223 -0.606 0.000 2.334 252 L HA 0.638 4.978 4.340 0.000 0.000 0.276 252 L C 1.365 177.902 176.870 -0.556 0.000 1.014 252 L CA -0.390 54.114 54.840 -0.560 0.000 0.815 252 L CB 1.576 43.437 42.059 -0.329 0.000 1.268 252 L HN 0.800 nan 8.230 nan 0.000 0.428 253 G N 0.281 108.761 108.800 -0.533 0.000 2.586 253 G HA2 -0.112 3.849 3.960 0.000 0.000 0.199 253 G HA3 -0.112 3.849 3.960 0.000 0.000 0.199 253 G C 0.067 174.862 174.900 -0.174 0.000 1.614 253 G CA -0.083 44.744 45.100 -0.456 0.000 0.921 253 G HN 0.599 nan 8.290 nan 0.000 0.428 254 D N 2.014 122.554 120.400 0.234 0.000 2.398 254 D HA 0.387 5.027 4.640 0.000 0.000 0.250 254 D C 0.264 176.704 176.300 0.234 0.000 1.287 254 D CA -0.092 54.098 54.000 0.318 0.000 0.992 254 D CB 0.121 41.083 40.800 0.270 0.000 1.071 254 D HN 0.298 nan 8.370 nan 0.000 0.514 255 A N 5.361 128.262 122.820 0.134 0.000 2.354 255 A HA 0.371 4.691 4.320 0.000 0.000 0.281 255 A C -0.013 177.662 177.584 0.151 0.000 1.174 255 A CA -0.328 51.760 52.037 0.084 0.000 0.828 255 A CB 0.252 19.258 19.000 0.009 0.000 1.099 255 A HN 0.721 nan 8.150 nan 0.000 0.516 256 H N 0.655 119.755 119.070 0.050 0.000 2.930 256 H HA 0.644 5.201 4.556 0.000 0.000 0.371 256 H C -1.975 173.383 175.328 0.051 0.000 1.169 256 H CA -1.152 54.906 56.048 0.016 0.000 1.157 256 H CB 1.160 30.894 29.762 -0.047 0.000 1.789 256 H HN 0.405 nan 8.280 nan 0.000 0.547 257 I N 3.140 123.769 120.570 0.099 0.000 2.389 257 I HA 0.163 4.334 4.170 0.000 0.000 0.288 257 I C -0.552 175.668 176.117 0.172 0.000 0.999 257 I CA -0.846 60.544 61.300 0.149 0.000 1.129 257 I CB 0.960 39.033 38.000 0.122 0.000 1.288 257 I HN 0.420 nan 8.210 nan 0.000 0.444 258 Y N 4.861 125.304 120.300 0.240 0.000 2.550 258 Y HA -0.042 4.508 4.550 0.000 0.000 0.343 258 Y C 1.102 177.036 175.900 0.057 0.000 1.245 258 Y CA -0.042 58.139 58.100 0.136 0.000 1.462 258 Y CB 0.407 38.903 38.460 0.061 0.000 1.340 258 Y HN 0.468 nan 8.280 nan 0.000 0.604 259 L N 1.948 123.255 121.223 0.141 0.000 2.017 259 L HA -0.229 4.111 4.340 0.000 0.000 0.208 259 L C 1.638 178.528 176.870 0.033 0.000 1.073 259 L CA 1.464 56.346 54.840 0.069 0.000 0.745 259 L CB -1.084 41.001 42.059 0.043 0.000 0.894 259 L HN 0.735 nan 8.230 nan 0.000 0.432 260 N N -0.705 117.972 118.700 -0.039 0.000 2.780 260 N HA -0.150 4.591 4.740 0.000 0.000 0.250 260 N C 0.013 175.372 175.510 -0.252 0.000 1.409 260 N CA 0.541 53.508 53.050 -0.139 0.000 0.965 260 N CB -0.438 37.930 38.487 -0.198 0.000 1.314 260 N HN 0.631 nan 8.380 nan 0.000 0.526 261 H N -1.520 117.603 119.070 0.090 0.000 3.652 261 H HA 0.196 4.753 4.556 0.000 0.000 0.262 261 H C 1.340 176.711 175.328 0.071 0.000 1.104 261 H CA -0.445 55.654 56.048 0.084 0.000 1.182 261 H CB 0.266 30.096 29.762 0.113 0.000 1.756 261 H HN 0.092 nan 8.280 nan 0.000 0.867 262 I N 0.772 121.440 120.570 0.162 0.000 2.394 262 I HA -0.157 4.013 4.170 0.000 0.000 0.251 262 I C 1.907 178.074 176.117 0.083 0.000 1.136 262 I CA 1.126 62.489 61.300 0.105 0.000 1.425 262 I CB -0.090 37.952 38.000 0.070 0.000 1.079 262 I HN 0.289 nan 8.210 nan 0.000 0.425 263 E N 1.515 121.766 120.200 0.084 0.000 2.008 263 E HA -0.105 4.245 4.350 0.000 0.000 0.191 263 E C -0.199 176.440 176.600 0.064 0.000 0.986 263 E CA 1.119 57.557 56.400 0.063 0.000 0.807 263 E CB -1.942 27.790 29.700 0.053 0.000 0.766 263 E HN 0.339 nan 8.360 nan 0.000 0.450 264 P HA -0.157 nan 4.420 nan 0.000 0.217 264 P C 1.783 179.116 177.300 0.053 0.000 1.151 264 P CA 1.274 64.414 63.100 0.067 0.000 0.849 264 P CB -0.127 31.624 31.700 0.084 0.000 0.787 265 L N -0.462 120.802 121.223 0.068 0.000 2.023 265 L HA -0.081 4.259 4.340 0.000 0.000 0.205 265 L C 2.838 179.731 176.870 0.039 0.000 1.073 265 L CA 1.507 56.381 54.840 0.056 0.000 0.745 265 L CB -0.947 41.151 42.059 0.065 0.000 0.900 265 L HN -0.061 nan 8.230 nan 0.000 0.435 266 K N 0.827 121.250 120.400 0.039 0.000 2.160 266 K HA -0.212 4.108 4.320 0.000 0.000 0.206 266 K C 1.909 178.517 176.600 0.013 0.000 1.047 266 K CA 1.720 58.021 56.287 0.024 0.000 0.930 266 K CB -0.069 32.445 32.500 0.024 0.000 0.720 266 K HN 0.373 nan 8.250 nan 0.000 0.450 267 I N -1.082 119.496 120.570 0.013 0.000 2.494 267 I HA -0.082 4.088 4.170 0.000 0.000 0.250 267 I C 2.371 178.479 176.117 -0.015 0.000 1.112 267 I CA 0.723 62.023 61.300 0.001 0.000 1.438 267 I CB -0.855 37.147 38.000 0.004 0.000 1.111 267 I HN 0.084 nan 8.210 nan 0.000 0.431 268 Q N 1.075 120.871 119.800 -0.008 0.000 2.389 268 Q HA -0.197 4.143 4.340 0.000 0.000 0.213 268 Q C 1.957 177.940 176.000 -0.029 0.000 0.989 268 Q CA 1.291 57.079 55.803 -0.024 0.000 0.891 268 Q CB -0.067 28.679 28.738 0.012 0.000 0.923 268 Q HN 0.558 nan 8.270 nan 0.000 0.455 269 L N 0.164 121.381 121.223 -0.011 0.000 2.395 269 L HA -0.055 4.285 4.340 0.000 0.000 0.218 269 L C 1.614 178.471 176.870 -0.021 0.000 1.130 269 L CA 1.461 56.298 54.840 -0.004 0.000 0.826 269 L CB -0.299 41.762 42.059 0.002 0.000 0.941 269 L HN 0.391 nan 8.230 nan 0.000 0.451 270 Q N -0.857 118.919 119.800 -0.039 0.000 2.324 270 Q HA 0.089 4.429 4.340 0.000 0.000 0.207 270 Q C 0.420 176.368 176.000 -0.086 0.000 0.928 270 Q CA -0.207 55.569 55.803 -0.045 0.000 0.890 270 Q CB 0.245 28.964 28.738 -0.030 0.000 1.001 270 Q HN 0.221 nan 8.270 nan 0.000 0.517 271 R N 3.304 123.714 120.500 -0.150 0.000 4.626 271 R HA -0.126 4.215 4.340 0.000 0.000 0.202 271 R C -0.286 175.852 176.300 -0.270 0.000 0.462 271 R CA 0.206 56.114 56.100 -0.320 0.000 0.938 271 R CB -1.095 28.885 30.300 -0.533 0.000 0.917 271 R HN 0.254 nan 8.270 nan 0.000 0.293 272 E N 3.467 123.593 120.200 -0.123 0.000 2.694 272 E HA -0.021 4.329 4.350 0.000 0.000 0.250 272 E C -2.055 174.530 176.600 -0.025 0.000 0.963 272 E CA -1.015 55.347 56.400 -0.062 0.000 0.949 272 E CB 0.459 30.145 29.700 -0.023 0.000 0.911 272 E HN 0.189 nan 8.360 nan 0.000 0.500 273 P HA 0.299 nan 4.420 nan 0.000 0.284 273 P C -1.143 176.008 177.300 -0.248 0.000 1.258 273 P CA -0.613 62.392 63.100 -0.159 0.000 0.824 273 P CB 0.860 32.397 31.700 -0.272 0.000 1.038 274 R N 2.376 122.777 120.500 -0.165 0.000 2.202 274 R HA 0.331 4.671 4.340 0.000 0.000 0.334 274 R C -2.046 174.215 176.300 -0.064 0.000 1.036 274 R CA -1.645 54.386 56.100 -0.115 0.000 0.878 274 R CB -0.556 29.691 30.300 -0.088 0.000 1.067 274 R HN 0.375 nan 8.270 nan 0.000 0.457 275 P HA -0.226 nan 4.420 nan 0.000 0.252 275 P C -0.539 176.896 177.300 0.224 0.000 1.126 275 P CA 0.766 64.002 63.100 0.227 0.000 0.777 275 P CB 0.087 31.878 31.700 0.151 0.000 0.711 276 F N 5.170 125.246 119.950 0.211 0.000 2.628 276 F HA -0.015 4.512 4.527 0.001 0.000 0.362 276 F C -0.696 175.157 175.800 0.088 0.000 1.148 276 F CA -0.688 57.393 58.000 0.135 0.000 1.352 276 F CB -0.988 38.042 39.000 0.050 0.000 1.081 276 F HN 0.408 nan 8.300 nan 0.000 0.605 277 P HA -0.083 nan 4.420 nan 0.000 0.279 277 P C -1.309 176.059 177.300 0.113 0.000 1.452 277 P CA 0.389 63.590 63.100 0.169 0.000 1.090 277 P CB 0.303 32.050 31.700 0.079 0.000 1.134 278 K N -1.412 118.990 120.400 0.003 0.000 2.575 278 K HA 0.417 4.738 4.320 0.000 0.000 0.255 278 K C -1.616 174.892 176.600 -0.154 0.000 0.953 278 K CA -0.523 55.754 56.287 -0.016 0.000 0.840 278 K CB 0.872 33.381 32.500 0.015 0.000 1.303 278 K HN 0.147 nan 8.250 nan 0.000 0.438 279 L N 3.979 125.047 121.223 -0.258 0.000 2.281 279 L HA 0.461 4.801 4.340 0.000 0.000 0.285 279 L C -0.808 175.930 176.870 -0.221 0.000 1.074 279 L CA 0.208 54.784 54.840 -0.440 0.000 0.817 279 L CB 0.419 41.912 42.059 -0.942 0.000 1.168 279 L HN 0.479 nan 8.230 nan 0.000 0.434 280 R N 6.214 126.644 120.500 -0.116 0.000 2.310 280 R HA 0.427 4.767 4.340 0.000 0.000 0.324 280 R C -1.039 175.255 176.300 -0.010 0.000 0.955 280 R CA -0.936 55.138 56.100 -0.044 0.000 0.830 280 R CB 0.970 31.257 30.300 -0.022 0.000 1.154 280 R HN 0.525 nan 8.270 nan 0.000 0.458 281 I N 2.546 123.105 120.570 -0.017 0.000 2.436 281 I HA 0.112 4.282 4.170 0.000 0.000 0.289 281 I C 0.381 176.465 176.117 -0.056 0.000 1.083 281 I CA 0.035 61.305 61.300 -0.050 0.000 1.372 281 I CB 0.096 38.047 38.000 -0.082 0.000 1.408 281 I HN 0.410 nan 8.210 nan 0.000 0.516 282 L N 7.741 128.901 121.223 -0.105 0.000 2.512 282 L HA 0.573 4.913 4.340 0.000 0.000 0.247 282 L C 0.517 177.359 176.870 -0.048 0.000 1.204 282 L CA 0.038 54.840 54.840 -0.064 0.000 1.153 282 L CB -0.638 41.375 42.059 -0.076 0.000 1.415 282 L HN 0.783 nan 8.230 nan 0.000 0.406 283 R N 0.685 121.191 120.500 0.009 0.000 3.577 283 R HA 0.233 4.574 4.340 0.000 0.000 0.259 283 R C -1.590 174.760 176.300 0.083 0.000 0.861 283 R CA -0.930 55.176 56.100 0.011 0.000 0.765 283 R CB 0.858 31.132 30.300 -0.044 0.000 1.626 283 R HN 0.109 nan 8.270 nan 0.000 0.462 284 K N 1.036 121.433 120.400 -0.004 0.000 2.498 284 K HA 0.619 4.939 4.320 0.000 0.000 0.254 284 K C -1.354 175.115 176.600 -0.218 0.000 0.933 284 K CA -0.857 55.376 56.287 -0.091 0.000 0.806 284 K CB 2.797 35.232 32.500 -0.108 0.000 1.301 284 K HN 0.256 nan 8.250 nan 0.000 0.432 285 V N 1.038 120.726 119.914 -0.377 0.000 3.007 285 V HA 0.247 4.368 4.120 0.000 0.000 0.311 285 V C 0.351 176.227 176.094 -0.363 0.000 1.120 285 V CA -0.915 61.106 62.300 -0.464 0.000 0.980 285 V CB 2.016 33.308 31.823 -0.885 0.000 1.033 285 V HN 0.674 nan 8.190 nan 0.000 0.429 286 E N 1.496 121.538 120.200 -0.263 0.000 2.040 286 E HA 0.170 4.520 4.350 0.000 0.000 0.205 286 E C 0.446 176.978 176.600 -0.113 0.000 0.936 286 E CA 0.636 56.942 56.400 -0.157 0.000 0.900 286 E CB -0.049 29.585 29.700 -0.109 0.000 0.889 286 E HN 0.607 nan 8.360 nan 0.000 0.503 287 K N 0.881 121.236 120.400 -0.075 0.000 2.258 287 K HA 0.061 4.381 4.320 0.000 0.000 0.264 287 K C 1.405 178.009 176.600 0.007 0.000 1.007 287 K CA -0.168 56.110 56.287 -0.015 0.000 0.941 287 K CB 0.866 33.374 32.500 0.013 0.000 0.966 287 K HN 0.038 nan 8.250 nan 0.000 0.480 288 I N 2.233 122.886 120.570 0.139 0.000 2.335 288 I HA -0.285 3.885 4.170 0.000 0.000 0.251 288 I C 1.081 177.392 176.117 0.324 0.000 1.129 288 I CA 1.785 63.298 61.300 0.354 0.000 1.402 288 I CB -0.239 37.942 38.000 0.302 0.000 1.069 288 I HN 0.605 nan 8.210 nan 0.000 0.424 289 D N 0.531 121.037 120.400 0.177 0.000 2.149 289 D HA -0.190 4.450 4.640 0.000 0.000 0.198 289 D C 1.651 178.040 176.300 0.147 0.000 0.990 289 D CA 1.431 55.527 54.000 0.160 0.000 0.839 289 D CB -0.242 40.625 40.800 0.111 0.000 0.948 289 D HN 0.406 nan 8.370 nan 0.000 0.460 290 D N -0.353 120.090 120.400 0.072 0.000 2.310 290 D HA -0.081 4.560 4.640 0.000 0.000 0.212 290 D C 0.284 176.587 176.300 0.006 0.000 0.965 290 D CA 0.232 54.233 54.000 0.001 0.000 0.879 290 D CB -0.241 40.503 40.800 -0.093 0.000 0.921 290 D HN 0.189 nan 8.370 nan 0.000 0.510 291 F N 1.560 121.547 119.950 0.062 0.000 2.595 291 F HA 0.037 4.565 4.527 0.001 0.000 0.359 291 F C 1.067 176.907 175.800 0.067 0.000 1.147 291 F CA 0.390 58.433 58.000 0.072 0.000 1.341 291 F CB 0.382 39.487 39.000 0.176 0.000 1.104 291 F HN -0.260 nan 8.300 nan 0.000 0.603 292 K N 0.749 121.298 120.400 0.249 0.000 2.512 292 K HA 0.674 4.994 4.320 0.000 0.000 0.263 292 K C 0.037 176.707 176.600 0.117 0.000 0.966 292 K CA -0.642 55.729 56.287 0.140 0.000 0.851 292 K CB 1.222 33.756 32.500 0.057 0.000 1.395 292 K HN 0.320 nan 8.250 nan 0.000 0.440 293 A N 0.602 123.471 122.820 0.082 0.000 2.204 293 A HA -0.178 4.142 4.320 0.000 0.000 0.220 293 A C 0.634 178.241 177.584 0.037 0.000 1.165 293 A CA 1.734 53.809 52.037 0.062 0.000 0.671 293 A CB -0.587 18.396 19.000 -0.028 0.000 0.792 293 A HN 0.756 nan 8.150 nan 0.000 0.473 294 E N -0.996 119.188 120.200 -0.027 0.000 2.641 294 E HA 0.120 4.470 4.350 0.000 0.000 0.224 294 E C 0.036 176.552 176.600 -0.140 0.000 0.951 294 E CA 0.377 56.738 56.400 -0.065 0.000 1.102 294 E CB 0.339 30.006 29.700 -0.056 0.000 1.091 294 E HN 0.666 nan 8.360 nan 0.000 0.507 295 D N 0.077 120.294 120.400 -0.304 0.000 2.378 295 D HA -0.071 4.569 4.640 0.000 0.000 0.227 295 D C -0.439 175.546 176.300 -0.525 0.000 1.012 295 D CA 0.475 54.225 54.000 -0.417 0.000 0.905 295 D CB -0.165 40.338 40.800 -0.496 0.000 0.895 295 D HN 0.167 nan 8.370 nan 0.000 0.532 296 F N 1.578 121.511 119.950 -0.028 0.000 2.291 296 F HA 0.267 4.794 4.527 0.001 0.000 0.368 296 F C 0.557 176.338 175.800 -0.032 0.000 1.085 296 F CA -0.909 57.061 58.000 -0.051 0.000 1.165 296 F CB 0.754 39.680 39.000 -0.123 0.000 1.429 296 F HN -0.166 nan 8.300 nan 0.000 0.503 297 Q N 3.745 123.642 119.800 0.162 0.000 2.353 297 Q HA 0.580 4.921 4.340 0.000 0.000 0.268 297 Q C -1.685 174.368 176.000 0.088 0.000 1.045 297 Q CA -0.935 54.938 55.803 0.118 0.000 0.811 297 Q CB 2.906 31.671 28.738 0.043 0.000 1.305 297 Q HN 0.700 nan 8.270 nan 0.000 0.447 298 I N 2.464 123.076 120.570 0.071 0.000 2.740 298 I HA 0.369 4.539 4.170 0.000 0.000 0.303 298 I C -1.231 174.859 176.117 -0.045 0.000 1.044 298 I CA -0.271 60.959 61.300 -0.117 0.000 1.064 298 I CB 1.919 39.696 38.000 -0.372 0.000 1.249 298 I HN 0.709 nan 8.210 nan 0.000 0.433 299 E N 4.239 124.408 120.200 -0.051 0.000 2.366 299 E HA 0.602 4.952 4.350 0.000 0.000 0.278 299 E C 0.062 176.688 176.600 0.043 0.000 0.923 299 E CA -0.588 55.820 56.400 0.014 0.000 0.761 299 E CB 1.663 31.370 29.700 0.011 0.000 1.231 299 E HN 0.855 nan 8.360 nan 0.000 0.443 300 G N 1.191 110.027 108.800 0.060 0.000 2.176 300 G HA2 -0.352 3.609 3.960 0.000 0.000 0.253 300 G HA3 -0.352 3.609 3.960 0.000 0.000 0.253 300 G C -0.227 174.733 174.900 0.099 0.000 0.979 300 G CA 0.273 45.411 45.100 0.062 0.000 0.641 300 G HN 0.607 nan 8.290 nan 0.000 0.530 301 Y N 2.586 122.862 120.300 -0.040 0.000 2.816 301 Y HA 0.213 4.763 4.550 0.001 0.000 0.373 301 Y C 0.773 176.644 175.900 -0.048 0.000 1.341 301 Y CA -0.152 57.916 58.100 -0.054 0.000 1.821 301 Y CB -0.629 37.778 38.460 -0.090 0.000 1.349 301 Y HN 0.322 nan 8.280 nan 0.000 0.479 302 N N 7.822 126.454 118.700 -0.113 0.000 3.194 302 N HA 0.227 4.967 4.740 0.000 0.000 0.271 302 N C -2.789 172.523 175.510 -0.330 0.000 1.308 302 N CA -1.779 51.137 53.050 -0.223 0.000 1.042 302 N CB 0.531 38.940 38.487 -0.129 0.000 1.310 302 N HN 0.280 nan 8.380 nan 0.000 0.502 303 P HA 0.012 nan 4.420 nan 0.000 0.268 303 P C -0.158 177.016 177.300 -0.211 0.000 1.205 303 P CA 0.217 63.094 63.100 -0.373 0.000 0.771 303 P CB 0.496 31.900 31.700 -0.494 0.000 0.858 304 H N 2.592 121.576 119.070 -0.144 0.000 2.836 304 H HA 0.023 4.579 4.556 0.000 0.000 0.368 304 H C -1.479 173.805 175.328 -0.074 0.000 1.164 304 H CA -0.724 55.269 56.048 -0.091 0.000 1.425 304 H CB -0.267 29.456 29.762 -0.066 0.000 1.414 304 H HN 0.245 nan 8.280 nan 0.000 0.614 305 P HA -0.082 nan 4.420 nan 0.000 0.231 305 P C -0.308 177.013 177.300 0.035 0.000 1.210 305 P CA 0.779 63.900 63.100 0.036 0.000 1.332 305 P CB -0.637 31.092 31.700 0.047 0.000 1.594 306 T N 0.000 114.568 114.554 0.024 0.000 3.816 306 T HA 0.000 4.350 4.350 0.000 0.000 0.228 306 T CA 0.000 62.118 62.100 0.031 0.000 1.349 306 T CB 0.000 68.886 68.868 0.030 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658