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 2fjf_1_V DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 3.114 122.981 119.914 -0.078 0.000 2.529 2 V HA 0.173 4.293 4.120 -0.000 0.000 0.292 2 V C 0.284 176.282 176.094 -0.160 0.000 1.028 2 V CA 0.619 62.780 62.300 -0.231 0.000 1.074 2 V CB 0.608 31.942 31.823 -0.815 0.000 0.958 2 V HN 0.457 nan 8.190 nan 0.000 0.481 3 Q N 4.443 124.232 119.800 -0.019 0.000 2.594 3 Q HA 0.717 5.056 4.340 -0.000 0.000 0.278 3 Q C -1.727 174.355 176.000 0.136 0.000 0.961 3 Q CA -0.929 54.925 55.803 0.086 0.000 0.844 3 Q CB 1.825 30.624 28.738 0.101 0.000 1.475 3 Q HN 0.478 nan 8.270 nan 0.000 0.389 4 L N 1.090 122.407 121.223 0.157 0.000 2.322 4 L HA 0.839 5.179 4.340 -0.000 0.000 0.281 4 L C -0.925 176.002 176.870 0.095 0.000 1.014 4 L CA -1.220 53.686 54.840 0.111 0.000 0.815 4 L CB 1.932 44.055 42.059 0.107 0.000 1.247 4 L HN 0.485 nan 8.230 nan 0.000 0.421 5 V N 2.481 122.429 119.914 0.058 0.000 2.444 5 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 5 V C -0.243 175.896 176.094 0.074 0.000 1.022 5 V CA -0.704 61.638 62.300 0.070 0.000 0.850 5 V CB 1.827 33.680 31.823 0.050 0.000 0.992 5 V HN 0.721 nan 8.190 nan 0.000 0.426 6 E N 2.509 122.774 120.200 0.108 0.000 2.222 6 E HA 0.788 5.138 4.350 -0.000 0.000 0.272 6 E C -0.433 176.240 176.600 0.121 0.000 0.982 6 E CA -0.401 56.087 56.400 0.147 0.000 0.842 6 E CB 2.107 31.929 29.700 0.203 0.000 1.144 6 E HN 0.833 nan 8.360 nan 0.000 0.397 7 S N -0.652 115.127 115.700 0.130 0.000 2.615 7 S HA 0.693 5.163 4.470 -0.000 0.000 0.269 7 S C 0.407 175.053 174.600 0.076 0.000 1.161 7 S CA -0.242 58.011 58.200 0.088 0.000 0.817 7 S CB 1.622 64.863 63.200 0.070 0.000 1.131 7 S HN 0.834 nan 8.310 nan 0.000 0.467 8 G N -0.450 108.371 108.800 0.036 0.000 2.184 8 G HA2 0.080 4.040 3.960 -0.000 0.000 0.206 8 G HA3 0.080 4.040 3.960 -0.000 0.000 0.206 8 G C 0.681 175.557 174.900 -0.041 0.000 0.995 8 G CA 0.105 45.204 45.100 -0.002 0.000 0.651 8 G HN 1.566 nan 8.290 nan 0.000 0.511 9 G N -0.318 108.468 108.800 -0.023 0.000 2.636 9 G HA2 0.722 4.682 3.960 -0.000 0.000 0.246 9 G HA3 0.722 4.682 3.960 -0.000 0.000 0.246 9 G C 0.632 175.515 174.900 -0.029 0.000 1.216 9 G CA 0.927 46.004 45.100 -0.039 0.000 0.854 9 G HN 1.642 nan 8.290 nan 0.000 0.572 10 G N -1.227 107.557 108.800 -0.027 0.000 2.356 10 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 10 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 10 G C -1.715 173.186 174.900 0.001 0.000 1.246 10 G CA -0.752 44.338 45.100 -0.016 0.000 0.889 10 G HN 0.943 nan 8.290 nan 0.000 0.486 11 L N 1.299 122.528 121.223 0.010 0.000 2.325 11 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 11 L C -0.189 176.711 176.870 0.050 0.000 1.004 11 L CA -0.868 54.000 54.840 0.047 0.000 0.823 11 L CB 1.076 43.162 42.059 0.045 0.000 1.236 11 L HN 0.732 nan 8.230 nan 0.000 0.415 12 V N 1.580 121.532 119.914 0.062 0.000 3.102 12 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 12 V C -0.567 175.566 176.094 0.066 0.000 1.135 12 V CA -1.069 61.258 62.300 0.044 0.000 1.022 12 V CB 1.869 33.695 31.823 0.004 0.000 1.056 12 V HN 0.681 nan 8.190 nan 0.000 0.436 13 Q N 0.891 120.717 119.800 0.043 0.000 2.299 13 Q HA 0.414 4.754 4.340 -0.000 0.000 0.246 13 Q C -2.531 173.484 176.000 0.027 0.000 0.935 13 Q CA -1.698 54.127 55.803 0.036 0.000 0.887 13 Q CB 1.159 29.910 28.738 0.022 0.000 1.223 13 Q HN 0.529 nan 8.270 nan 0.000 0.439 14 P HA -0.113 nan 4.420 nan 0.000 0.263 14 P C 0.647 177.955 177.300 0.013 0.000 1.175 14 P CA 1.397 64.509 63.100 0.021 0.000 0.761 14 P CB 0.239 31.945 31.700 0.011 0.000 0.794 15 G N 1.505 110.315 108.800 0.016 0.000 2.225 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 15 G C 0.698 175.598 174.900 0.000 0.000 0.988 15 G CA 0.020 45.125 45.100 0.009 0.000 0.625 15 G HN 0.896 nan 8.290 nan 0.000 0.527 16 G N -0.465 108.334 108.800 -0.002 0.000 2.553 16 G HA2 0.571 4.531 3.960 -0.000 0.000 0.278 16 G HA3 0.571 4.531 3.960 -0.000 0.000 0.278 16 G C -0.032 174.845 174.900 -0.038 0.000 1.349 16 G CA 0.791 45.881 45.100 -0.017 0.000 1.037 16 G HN 0.968 nan 8.290 nan 0.000 0.508 17 S N -1.425 114.238 115.700 -0.062 0.000 2.570 17 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 17 S C -0.949 173.571 174.600 -0.133 0.000 1.099 17 S CA -0.457 57.680 58.200 -0.104 0.000 0.913 17 S CB 1.491 64.635 63.200 -0.095 0.000 1.085 17 S HN 0.434 nan 8.310 nan 0.000 0.480 18 L N 1.704 122.805 121.223 -0.203 0.000 2.466 18 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 18 L C -0.837 175.871 176.870 -0.271 0.000 0.973 18 L CA -0.562 54.146 54.840 -0.220 0.000 0.826 18 L CB 2.453 44.357 42.059 -0.259 0.000 1.372 18 L HN 0.526 nan 8.230 nan 0.000 0.409 19 R N 2.585 122.957 120.500 -0.213 0.000 2.360 19 R HA 0.547 4.887 4.340 -0.000 0.000 0.318 19 R C -1.394 174.812 176.300 -0.156 0.000 0.950 19 R CA -0.794 55.181 56.100 -0.209 0.000 0.837 19 R CB 1.305 31.506 30.300 -0.165 0.000 1.165 19 R HN 0.322 nan 8.270 nan 0.000 0.458 20 L N 2.514 123.588 121.223 -0.249 0.000 2.375 20 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 20 L C 0.102 177.031 176.870 0.098 0.000 1.107 20 L CA 0.155 54.894 54.840 -0.170 0.000 0.806 20 L CB 1.623 43.379 42.059 -0.505 0.000 1.146 20 L HN 0.723 nan 8.230 nan 0.000 0.447 21 S N 0.155 115.996 115.700 0.236 0.000 2.568 21 S HA 0.602 5.072 4.470 -0.000 0.000 0.293 21 S C -0.784 173.974 174.600 0.263 0.000 1.089 21 S CA -0.840 57.517 58.200 0.260 0.000 0.945 21 S CB 1.717 65.046 63.200 0.216 0.000 1.077 21 S HN 0.651 nan 8.310 nan 0.000 0.485 22 c N 2.707 121.370 118.600 0.104 0.000 2.653 22 c HA 0.783 5.353 4.570 -0.000 0.000 0.291 22 c C 0.263 174.293 174.090 -0.100 0.000 1.064 22 c CA -0.204 56.131 56.329 0.011 0.000 1.469 22 c CB -1.169 41.268 42.510 -0.122 0.000 1.861 22 c HN 1.096 nan 8.230 nan 0.000 0.434 23 A N 4.468 127.246 122.820 -0.070 0.000 2.276 23 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 23 A C 0.432 177.947 177.584 -0.115 0.000 1.235 23 A CA 0.110 52.082 52.037 -0.107 0.000 0.867 23 A CB 0.495 19.458 19.000 -0.063 0.000 1.137 23 A HN 1.524 nan 8.150 nan 0.000 0.527 24 A N 2.569 125.258 122.820 -0.217 0.000 2.316 24 A HA 0.717 5.037 4.320 -0.000 0.000 0.284 24 A C 0.401 177.805 177.584 -0.300 0.000 1.115 24 A CA -0.218 51.611 52.037 -0.347 0.000 0.812 24 A CB 0.507 18.998 19.000 -0.848 0.000 1.064 24 A HN 0.856 nan 8.150 nan 0.000 0.489 25 S N -0.671 114.901 115.700 -0.213 0.000 2.548 25 S HA 0.649 5.119 4.470 -0.000 0.000 0.286 25 S C 0.741 175.309 174.600 -0.054 0.000 1.098 25 S CA 0.283 58.405 58.200 -0.129 0.000 0.930 25 S CB 1.706 64.877 63.200 -0.048 0.000 1.070 25 S HN 2.310 nan 8.310 nan 0.000 0.480 26 G N 1.253 110.031 108.800 -0.035 0.000 2.168 26 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 26 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 26 G C -0.155 174.840 174.900 0.158 0.000 0.977 26 G CA 1.216 46.339 45.100 0.040 0.000 0.659 26 G HN 1.269 nan 8.290 nan 0.000 0.533 27 F N -2.422 117.468 119.950 -0.101 0.000 2.779 27 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 27 F C -0.482 175.311 175.800 -0.012 0.000 1.164 27 F CA -1.018 56.951 58.000 -0.051 0.000 0.924 27 F CB 0.610 39.542 39.000 -0.112 0.000 1.348 27 F HN 0.046 nan 8.300 nan 0.000 0.467 28 T N 2.735 117.322 114.554 0.054 0.000 2.753 28 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 28 T C 1.304 176.048 174.700 0.073 0.000 0.981 28 T CA -0.246 61.831 62.100 -0.039 0.000 0.956 28 T CB 0.594 69.508 68.868 0.077 0.000 0.936 28 T HN 0.628 nan 8.240 nan 0.000 0.463 29 I N 2.098 122.551 120.570 -0.195 0.000 2.315 29 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 29 I C 2.426 178.665 176.117 0.203 0.000 1.125 29 I CA 1.384 62.708 61.300 0.040 0.000 1.392 29 I CB -1.191 36.752 38.000 -0.095 0.000 1.065 29 I HN 0.616 nan 8.210 nan 0.000 0.424 30 S N 0.390 116.158 115.700 0.113 0.000 2.469 30 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 30 S C 1.503 176.174 174.600 0.117 0.000 0.998 30 S CA 1.192 59.448 58.200 0.094 0.000 0.957 30 S CB -0.751 62.478 63.200 0.048 0.000 0.764 30 S HN 0.507 nan 8.310 nan 0.000 0.514 31 D N -0.003 120.515 120.400 0.197 0.000 2.363 31 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 31 D C -0.466 175.778 176.300 -0.093 0.000 0.994 31 D CA 0.642 54.686 54.000 0.073 0.000 0.890 31 D CB 0.027 40.881 40.800 0.090 0.000 0.906 31 D HN 0.512 nan 8.370 nan 0.000 0.530 32 Y N -1.623 118.767 120.300 0.150 0.000 2.576 32 Y HA 0.331 4.881 4.550 -0.000 0.000 0.346 32 Y C -0.415 175.594 175.900 0.182 0.000 1.018 32 Y CA -1.492 56.711 58.100 0.172 0.000 1.050 32 Y CB 0.670 39.248 38.460 0.195 0.000 1.280 32 Y HN -0.240 nan 8.280 nan 0.000 0.474 33 W N 2.925 124.320 121.300 0.158 0.000 2.181 33 W HA 0.351 5.011 4.660 -0.000 0.000 0.335 33 W C -0.571 175.947 176.519 -0.001 0.000 1.310 33 W CA -0.014 57.355 57.345 0.040 0.000 1.226 33 W CB 0.226 29.643 29.460 -0.073 0.000 1.155 33 W HN 0.040 nan 8.180 nan 0.000 0.565 34 I N 2.951 123.622 120.570 0.168 0.000 2.404 34 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 34 I C -0.359 175.747 176.117 -0.018 0.000 0.992 34 I CA -1.174 60.139 61.300 0.023 0.000 1.149 34 I CB 1.100 39.085 38.000 -0.026 0.000 1.315 34 I HN 0.426 nan 8.210 nan 0.000 0.446 35 H N 4.042 123.120 119.070 0.014 0.000 2.524 35 H HA 0.355 4.911 4.556 -0.000 0.000 0.353 35 H C -1.308 173.912 175.328 -0.179 0.000 1.136 35 H CA -0.391 55.707 56.048 0.084 0.000 1.193 35 H CB 1.675 31.505 29.762 0.112 0.000 1.558 35 H HN 0.465 nan 8.280 nan 0.000 0.515 36 W N 3.227 124.621 121.300 0.157 0.000 2.391 36 W HA 0.519 5.179 4.660 -0.000 0.000 0.311 36 W C -0.992 175.538 176.519 0.018 0.000 1.087 36 W CA -0.508 56.906 57.345 0.114 0.000 1.209 36 W CB 1.266 30.815 29.460 0.149 0.000 1.273 36 W HN 0.194 nan 8.180 nan 0.000 0.482 37 V N 4.771 124.900 119.914 0.359 0.000 2.638 37 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 37 V C -0.243 176.051 176.094 0.333 0.000 1.052 37 V CA -1.324 61.155 62.300 0.299 0.000 0.885 37 V CB 1.697 33.718 31.823 0.331 0.000 0.999 37 V HN 0.575 nan 8.190 nan 0.000 0.424 38 R N 3.251 123.828 120.500 0.128 0.000 2.711 38 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 38 R C -0.895 175.410 176.300 0.007 0.000 0.968 38 R CA -0.893 55.129 56.100 -0.131 0.000 0.924 38 R CB 2.218 32.107 30.300 -0.685 0.000 1.162 38 R HN 0.623 nan 8.270 nan 0.000 0.465 39 Q N 2.058 121.858 119.800 0.001 0.000 2.394 39 Q HA 0.418 4.758 4.340 -0.000 0.000 0.261 39 Q C -1.069 174.946 176.000 0.024 0.000 1.023 39 Q CA -0.540 55.307 55.803 0.074 0.000 0.720 39 Q CB 1.912 30.774 28.738 0.206 0.000 1.241 39 Q HN 0.841 nan 8.270 nan 0.000 0.483 40 A N 4.666 127.499 122.820 0.022 0.000 2.483 40 A HA 0.370 4.690 4.320 -0.000 0.000 0.238 40 A C -2.224 175.396 177.584 0.060 0.000 1.070 40 A CA -0.992 51.070 52.037 0.041 0.000 0.770 40 A CB -0.209 18.818 19.000 0.046 0.000 1.008 40 A HN 0.564 nan 8.150 nan 0.000 0.497 41 P HA 0.165 nan 4.420 nan 0.000 0.256 41 P C 0.945 178.287 177.300 0.071 0.000 1.173 41 P CA 2.085 65.233 63.100 0.080 0.000 0.768 41 P CB 0.177 31.939 31.700 0.104 0.000 0.758 42 G N 1.876 110.714 108.800 0.063 0.000 2.148 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 42 G C 0.247 175.174 174.900 0.046 0.000 0.981 42 G CA -0.004 45.129 45.100 0.054 0.000 0.670 42 G HN 0.500 nan 8.290 nan 0.000 0.528 43 K N -0.388 120.041 120.400 0.048 0.000 2.279 43 K HA 0.689 5.009 4.320 -0.000 0.000 0.238 43 K C 1.070 177.696 176.600 0.043 0.000 1.084 43 K CA -0.223 56.090 56.287 0.043 0.000 0.885 43 K CB 1.166 33.692 32.500 0.044 0.000 1.319 43 K HN 0.240 nan 8.250 nan 0.000 0.494 44 G N 0.203 109.027 108.800 0.040 0.000 2.494 44 G HA2 0.418 4.378 3.960 -0.000 0.000 0.270 44 G HA3 0.418 4.378 3.960 -0.000 0.000 0.270 44 G C -0.564 174.372 174.900 0.060 0.000 1.423 44 G CA -0.652 44.471 45.100 0.039 0.000 1.055 44 G HN 0.290 nan 8.290 nan 0.000 0.536 45 L N 0.281 121.543 121.223 0.065 0.000 2.272 45 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 45 L C 0.073 177.016 176.870 0.123 0.000 1.032 45 L CA -0.313 54.593 54.840 0.110 0.000 0.810 45 L CB 1.576 43.702 42.059 0.111 0.000 1.205 45 L HN 0.607 nan 8.230 nan 0.000 0.422 46 E N 3.644 123.926 120.200 0.138 0.000 2.185 46 E HA 0.123 4.473 4.350 -0.000 0.000 0.261 46 E C -1.232 175.493 176.600 0.209 0.000 0.879 46 E CA -0.829 55.663 56.400 0.152 0.000 0.756 46 E CB 1.204 30.966 29.700 0.104 0.000 1.152 46 E HN 0.513 nan 8.360 nan 0.000 0.416 47 W N 5.155 126.487 121.300 0.054 0.000 2.170 47 W HA 0.134 4.794 4.660 -0.000 0.000 0.342 47 W C -0.290 176.314 176.519 0.142 0.000 1.294 47 W CA 0.174 57.559 57.345 0.067 0.000 1.246 47 W CB 1.016 30.453 29.460 -0.040 0.000 1.156 47 W HN 0.418 nan 8.180 nan 0.000 0.572 48 V N 3.516 122.977 119.914 -0.754 0.000 3.102 48 V HA 0.498 4.618 4.120 -0.000 0.000 0.225 48 V C 0.382 175.830 176.094 -1.076 0.000 1.301 48 V CA 0.672 62.636 62.300 -0.561 0.000 1.308 48 V CB -0.023 31.798 31.823 -0.003 0.000 1.129 48 V HN 0.714 nan 8.190 nan 0.000 0.502 49 A N -1.024 121.142 122.820 -1.091 0.000 2.594 49 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 49 A C -0.548 177.095 177.584 0.098 0.000 1.071 49 A CA 0.126 51.867 52.037 -0.493 0.000 0.685 49 A CB 1.769 20.808 19.000 0.066 0.000 1.285 49 A HN 0.658 nan 8.150 nan 0.000 0.405 50 G N 0.046 109.161 108.800 0.524 0.000 2.746 50 G HA2 0.650 4.610 3.960 -0.000 0.000 0.297 50 G HA3 0.650 4.610 3.960 -0.000 0.000 0.297 50 G C -1.292 173.862 174.900 0.422 0.000 1.426 50 G CA -0.482 45.065 45.100 0.744 0.000 0.989 50 G HN 0.906 nan 8.290 nan 0.000 0.520 51 I N 0.198 120.891 120.570 0.205 0.000 2.493 51 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 51 I C 0.644 176.551 176.117 -0.350 0.000 0.998 51 I CA -0.730 60.548 61.300 -0.037 0.000 1.137 51 I CB 2.080 40.092 38.000 0.020 0.000 1.310 51 I HN 0.259 nan 8.210 nan 0.000 0.445 52 T N 5.537 119.767 114.554 -0.540 0.000 2.899 52 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 52 T C -2.346 172.135 174.700 -0.366 0.000 1.033 52 T CA -0.729 60.894 62.100 -0.795 0.000 1.084 52 T CB 0.516 69.096 68.868 -0.481 0.000 0.979 52 T HN 0.376 nan 8.240 nan 0.000 0.532 53 P HA 0.135 nan 4.420 nan 0.000 0.264 53 P C 0.318 177.580 177.300 -0.062 0.000 1.179 53 P CA 0.680 63.725 63.100 -0.093 0.000 0.763 53 P CB 0.188 31.846 31.700 -0.070 0.000 0.806 54 A N 3.170 125.980 122.820 -0.016 0.000 3.420 54 A HA -0.120 4.199 4.320 -0.000 0.000 0.269 54 A C 1.433 179.007 177.584 -0.016 0.000 1.122 54 A CA 1.589 53.622 52.037 -0.006 0.000 1.023 54 A CB -2.515 16.484 19.000 -0.002 0.000 1.099 54 A HN 1.189 nan 8.150 nan 0.000 0.860 55 G N -2.634 106.144 108.800 -0.037 0.000 2.246 55 G HA2 0.056 4.016 3.960 -0.000 0.000 0.273 55 G HA3 0.056 4.016 3.960 -0.000 0.000 0.273 55 G C 1.758 176.630 174.900 -0.047 0.000 1.055 55 G CA 1.103 46.179 45.100 -0.040 0.000 0.851 55 G HN 2.202 nan 8.290 nan 0.000 0.500 56 G N -1.136 107.638 108.800 -0.043 0.000 2.408 56 G HA2 0.243 4.203 3.960 -0.000 0.000 0.217 56 G HA3 0.243 4.203 3.960 -0.000 0.000 0.217 56 G C 0.548 175.468 174.900 0.034 0.000 1.150 56 G CA 1.432 46.535 45.100 0.004 0.000 0.776 56 G HN 0.725 nan 8.290 nan 0.000 0.542 57 Y N -2.184 118.008 120.300 -0.181 0.000 2.670 57 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 57 Y C -0.803 174.897 175.900 -0.333 0.000 1.185 57 Y CA -0.736 57.208 58.100 -0.260 0.000 1.053 57 Y CB 2.229 40.523 38.460 -0.277 0.000 1.298 57 Y HN -0.083 nan 8.280 nan 0.000 0.459 58 T N 1.820 116.194 114.554 -0.300 0.000 2.952 58 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 58 T C -2.130 172.300 174.700 -0.451 0.000 1.064 58 T CA -0.467 61.463 62.100 -0.283 0.000 1.008 58 T CB 0.591 69.344 68.868 -0.193 0.000 1.078 58 T HN 0.416 nan 8.240 nan 0.000 0.459 59 Y N 1.817 122.072 120.300 -0.075 0.000 2.524 59 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 59 Y C -1.022 174.811 175.900 -0.113 0.000 1.005 59 Y CA -0.975 57.207 58.100 0.135 0.000 1.025 59 Y CB 1.800 40.561 38.460 0.502 0.000 1.275 59 Y HN 0.585 nan 8.280 nan 0.000 0.460 60 Y N 0.275 120.947 120.300 0.620 0.000 2.545 60 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 60 Y C -0.010 176.155 175.900 0.441 0.000 1.002 60 Y CA -1.651 56.650 58.100 0.335 0.000 1.039 60 Y CB 1.646 40.203 38.460 0.161 0.000 1.271 60 Y HN 0.702 nan 8.280 nan 0.000 0.467 61 A N 1.005 124.075 122.820 0.416 0.000 2.407 61 A HA 0.157 4.477 4.320 -0.000 0.000 0.248 61 A C 0.606 178.318 177.584 0.213 0.000 1.082 61 A CA -0.272 51.994 52.037 0.382 0.000 0.785 61 A CB 0.118 19.272 19.000 0.257 0.000 1.020 61 A HN 0.893 nan 8.150 nan 0.000 0.489 62 D N 1.199 121.706 120.400 0.178 0.000 2.149 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 62 D C 2.237 178.550 176.300 0.023 0.000 0.990 62 D CA 2.083 56.143 54.000 0.099 0.000 0.839 62 D CB -0.287 40.566 40.800 0.088 0.000 0.948 62 D HN 0.683 nan 8.370 nan 0.000 0.460 63 S N -0.773 114.934 115.700 0.012 0.000 2.493 63 S HA -0.084 4.386 4.470 -0.000 0.000 0.243 63 S C 1.738 176.232 174.600 -0.176 0.000 0.991 63 S CA 0.552 58.722 58.200 -0.051 0.000 0.957 63 S CB 0.121 63.306 63.200 -0.025 0.000 0.756 63 S HN 0.143 nan 8.310 nan 0.000 0.521 64 V N -0.279 119.507 119.914 -0.212 0.000 3.408 64 V HA 0.305 4.425 4.120 -0.000 0.000 0.263 64 V C 0.572 176.453 176.094 -0.355 0.000 1.503 64 V CA -0.340 61.667 62.300 -0.488 0.000 1.046 64 V CB 0.265 31.771 31.823 -0.528 0.000 0.851 64 V HN 0.317 nan 8.190 nan 0.000 0.435 65 K N 0.882 121.188 120.400 -0.157 0.000 2.491 65 K HA 0.265 4.585 4.320 -0.000 0.000 0.279 65 K C 1.206 177.691 176.600 -0.192 0.000 1.026 65 K CA 1.311 57.503 56.287 -0.158 0.000 1.070 65 K CB 0.173 32.681 32.500 0.014 0.000 0.887 65 K HN 0.478 nan 8.250 nan 0.000 0.481 66 G N 3.651 112.291 108.800 -0.267 0.000 2.199 66 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 66 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 66 G C 0.839 175.667 174.900 -0.120 0.000 0.982 66 G CA 0.461 45.463 45.100 -0.163 0.000 0.632 66 G HN 0.713 nan 8.290 nan 0.000 0.529 67 R N -1.471 118.954 120.500 -0.124 0.000 2.225 67 R HA 0.368 4.708 4.340 -0.000 0.000 0.194 67 R C 0.136 176.604 176.300 0.279 0.000 0.949 67 R CA 0.260 56.382 56.100 0.037 0.000 1.088 67 R CB 0.374 30.676 30.300 0.003 0.000 1.106 67 R HN 0.247 nan 8.270 nan 0.000 0.566 68 F N 0.954 120.774 119.950 -0.217 0.000 2.458 68 F HA 0.394 4.921 4.527 -0.000 0.000 0.330 68 F C 0.214 175.887 175.800 -0.212 0.000 1.082 68 F CA -1.189 56.707 58.000 -0.173 0.000 0.995 68 F CB 1.826 40.777 39.000 -0.081 0.000 1.170 68 F HN -0.294 nan 8.300 nan 0.000 0.478 69 T N 4.201 118.819 114.554 0.106 0.000 2.786 69 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 69 T C -0.295 174.551 174.700 0.242 0.000 0.992 69 T CA -0.390 61.822 62.100 0.187 0.000 0.954 69 T CB 1.389 70.302 68.868 0.076 0.000 0.934 69 T HN 0.491 nan 8.240 nan 0.000 0.440 70 I N 2.703 123.514 120.570 0.400 0.000 2.396 70 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 70 I C 0.096 176.352 176.117 0.231 0.000 0.999 70 I CA 0.388 61.860 61.300 0.287 0.000 1.310 70 I CB 0.940 39.119 38.000 0.299 0.000 1.404 70 I HN 0.633 nan 8.210 nan 0.000 0.496 71 S N 4.511 120.362 115.700 0.253 0.000 2.843 71 S HA 0.967 5.437 4.470 -0.000 0.000 0.301 71 S C -1.523 173.235 174.600 0.263 0.000 1.206 71 S CA -0.045 58.286 58.200 0.220 0.000 0.875 71 S CB 1.621 64.933 63.200 0.187 0.000 1.248 71 S HN 0.958 nan 8.310 nan 0.000 0.555 72 A N 0.859 123.827 122.820 0.246 0.000 2.601 72 A HA 0.633 4.953 4.320 -0.000 0.000 0.291 72 A C -2.329 175.393 177.584 0.230 0.000 1.075 72 A CA -0.414 51.745 52.037 0.203 0.000 0.671 72 A CB 1.554 20.596 19.000 0.071 0.000 1.277 72 A HN 0.617 nan 8.150 nan 0.000 0.417 73 D N 0.755 121.280 120.400 0.209 0.000 2.462 73 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 73 D C 1.257 177.598 176.300 0.068 0.000 1.122 73 D CA 0.423 54.529 54.000 0.176 0.000 0.864 73 D CB 1.506 42.480 40.800 0.291 0.000 1.098 73 D HN 0.568 nan 8.370 nan 0.000 0.541 74 T N 0.196 114.775 114.554 0.042 0.000 2.867 74 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 74 T C 1.820 176.521 174.700 0.002 0.000 1.057 74 T CA 1.407 63.513 62.100 0.010 0.000 1.136 74 T CB -0.254 68.621 68.868 0.012 0.000 0.874 74 T HN 0.317 nan 8.240 nan 0.000 0.466 75 S N 1.981 117.692 115.700 0.018 0.000 2.447 75 S HA -0.013 4.456 4.470 -0.000 0.000 0.233 75 S C 1.702 176.307 174.600 0.007 0.000 1.006 75 S CA 0.431 58.638 58.200 0.012 0.000 0.957 75 S CB -0.409 62.803 63.200 0.018 0.000 0.773 75 S HN 0.661 nan 8.310 nan 0.000 0.507 76 K N 1.104 121.513 120.400 0.015 0.000 2.358 76 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 76 K C 0.147 176.719 176.600 -0.047 0.000 1.030 76 K CA -0.104 56.186 56.287 0.005 0.000 1.097 76 K CB -0.125 32.408 32.500 0.056 0.000 0.862 76 K HN 0.400 nan 8.250 nan 0.000 0.534 77 N N 2.041 120.701 118.700 -0.067 0.000 2.714 77 N HA -0.154 4.586 4.740 -0.000 0.000 0.252 77 N C -1.383 174.019 175.510 -0.179 0.000 1.014 77 N CA 0.674 53.644 53.050 -0.132 0.000 0.735 77 N CB -0.412 37.974 38.487 -0.168 0.000 0.924 77 N HN 0.111 nan 8.380 nan 0.000 0.540 78 T N 0.196 114.642 114.554 -0.180 0.000 2.881 78 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 78 T C -0.319 174.102 174.700 -0.464 0.000 1.000 78 T CA -0.141 61.770 62.100 -0.315 0.000 0.978 78 T CB 1.826 70.492 68.868 -0.336 0.000 0.997 78 T HN 0.374 nan 8.240 nan 0.000 0.443 79 A N 2.805 125.395 122.820 -0.383 0.000 2.295 79 A HA 0.880 5.200 4.320 -0.000 0.000 0.318 79 A C -1.490 175.926 177.584 -0.281 0.000 1.134 79 A CA -0.479 51.428 52.037 -0.218 0.000 0.827 79 A CB 0.524 19.522 19.000 -0.003 0.000 1.136 79 A HN 0.797 nan 8.150 nan 0.000 0.493 80 Y N -0.566 119.921 120.300 0.311 0.000 2.553 80 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 80 Y C -0.585 175.389 175.900 0.124 0.000 1.019 80 Y CA -0.806 57.427 58.100 0.222 0.000 1.032 80 Y CB 2.128 40.625 38.460 0.062 0.000 1.284 80 Y HN 0.580 nan 8.280 nan 0.000 0.466 81 L N 2.812 123.938 121.223 -0.162 0.000 2.316 81 L HA 0.532 4.872 4.340 -0.000 0.000 0.280 81 L C -0.831 175.780 176.870 -0.432 0.000 1.006 81 L CA -0.646 53.874 54.840 -0.533 0.000 0.836 81 L CB 1.329 42.518 42.059 -1.449 0.000 1.221 81 L HN 0.673 nan 8.230 nan 0.000 0.418 82 Q N 5.130 124.768 119.800 -0.269 0.000 2.314 82 Q HA 0.498 4.838 4.340 -0.000 0.000 0.257 82 Q C -1.321 174.413 176.000 -0.443 0.000 0.975 82 Q CA 0.378 56.009 55.803 -0.286 0.000 0.933 82 Q CB 0.985 29.630 28.738 -0.155 0.000 1.195 82 Q HN 0.695 nan 8.270 nan 0.000 0.426 83 M N 4.466 123.714 119.600 -0.585 0.000 2.044 83 M HA 0.444 4.924 4.480 -0.000 0.000 0.333 83 M C -0.747 175.342 176.300 -0.352 0.000 1.004 83 M CA -0.479 54.311 55.300 -0.849 0.000 0.954 83 M CB 1.093 33.031 32.600 -1.104 0.000 1.468 83 M HN 0.526 nan 8.290 nan 0.000 0.414 84 N N 0.606 119.237 118.700 -0.115 0.000 2.432 84 N HA 0.387 5.127 4.740 -0.000 0.000 0.292 84 N C -0.173 175.386 175.510 0.082 0.000 1.193 84 N CA -0.396 52.645 53.050 -0.015 0.000 0.878 84 N CB 1.725 40.207 38.487 -0.010 0.000 1.252 84 N HN 0.615 nan 8.380 nan 0.000 0.520 85 S N -0.129 115.596 115.700 0.041 0.000 3.559 85 S HA -0.176 4.294 4.470 -0.000 0.000 0.369 85 S C 0.258 174.909 174.600 0.085 0.000 0.987 85 S CA 0.182 58.412 58.200 0.050 0.000 1.187 85 S CB -1.605 61.618 63.200 0.038 0.000 0.914 85 S HN 0.366 nan 8.310 nan 0.000 0.480 86 L N 1.463 122.735 121.223 0.082 0.000 2.461 86 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 86 L C 1.197 178.117 176.870 0.083 0.000 1.197 86 L CA 0.262 55.170 54.840 0.113 0.000 0.836 86 L CB 0.276 42.375 42.059 0.066 0.000 1.105 86 L HN 0.322 nan 8.230 nan 0.000 0.477 87 R N 2.280 122.839 120.500 0.098 0.000 2.892 87 R HA 0.544 4.884 4.340 -0.000 0.000 0.265 87 R C 0.570 176.919 176.300 0.082 0.000 1.025 87 R CA -0.446 55.696 56.100 0.069 0.000 0.982 87 R CB 1.077 31.409 30.300 0.053 0.000 1.185 87 R HN 0.649 nan 8.270 nan 0.000 0.484 88 A N 1.453 124.310 122.820 0.061 0.000 1.948 88 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 88 A C 1.651 179.287 177.584 0.085 0.000 1.177 88 A CA 1.724 53.802 52.037 0.068 0.000 0.636 88 A CB -0.513 18.508 19.000 0.034 0.000 0.815 88 A HN 0.820 nan 8.150 nan 0.000 0.449 89 E N 0.177 120.421 120.200 0.074 0.000 2.472 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 89 E C 0.102 176.770 176.600 0.113 0.000 1.046 89 E CA 1.020 57.467 56.400 0.077 0.000 0.871 89 E CB -0.443 29.288 29.700 0.051 0.000 0.806 89 E HN 0.556 nan 8.360 nan 0.000 0.533 90 D N 1.465 121.959 120.400 0.157 0.000 2.355 90 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 90 D C -0.027 176.453 176.300 0.300 0.000 1.004 90 D CA 0.359 54.517 54.000 0.262 0.000 0.880 90 D CB 0.009 41.004 40.800 0.326 0.000 0.911 90 D HN 0.028 nan 8.370 nan 0.000 0.528 91 T N 1.517 116.196 114.554 0.209 0.000 2.831 91 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 91 T C 0.246 175.052 174.700 0.177 0.000 0.981 91 T CA 0.199 62.422 62.100 0.205 0.000 1.174 91 T CB 0.619 69.589 68.868 0.171 0.000 0.929 91 T HN 0.175 nan 8.240 nan 0.000 0.532 92 A N 3.111 126.052 122.820 0.202 0.000 2.489 92 A HA 0.546 4.866 4.320 -0.000 0.000 0.293 92 A C -1.116 176.523 177.584 0.093 0.000 1.004 92 A CA -0.845 51.227 52.037 0.057 0.000 0.626 92 A CB 0.736 19.631 19.000 -0.175 0.000 1.345 92 A HN 0.558 nan 8.150 nan 0.000 0.447 93 V N 1.443 121.344 119.914 -0.021 0.000 2.406 93 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 93 V C -0.987 174.998 176.094 -0.181 0.000 1.043 93 V CA 0.034 62.298 62.300 -0.060 0.000 0.915 93 V CB 0.398 32.123 31.823 -0.164 0.000 0.988 93 V HN 0.637 nan 8.190 nan 0.000 0.466 94 Y N 4.646 124.905 120.300 -0.069 0.000 2.326 94 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 94 Y C -0.138 175.814 175.900 0.085 0.000 1.023 94 Y CA -0.497 57.676 58.100 0.121 0.000 1.143 94 Y CB 0.871 39.452 38.460 0.201 0.000 1.183 94 Y HN 0.521 nan 8.280 nan 0.000 0.485 95 Y N 1.867 122.453 120.300 0.476 0.000 2.446 95 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 95 Y C 0.249 176.225 175.900 0.127 0.000 1.055 95 Y CA -1.116 57.200 58.100 0.359 0.000 1.101 95 Y CB 1.334 40.077 38.460 0.471 0.000 1.221 95 Y HN 0.699 nan 8.280 nan 0.000 0.460 96 c N 0.711 119.271 118.600 -0.068 0.000 2.454 96 c HA 1.026 5.596 4.570 -0.000 0.000 0.336 96 c C -0.233 173.659 174.090 -0.330 0.000 1.189 96 c CA -0.792 55.188 56.329 -0.580 0.000 1.877 96 c CB 0.472 42.295 42.510 -1.144 0.000 2.348 96 c HN 1.021 nan 8.230 nan 0.000 0.508 97 A N 2.217 124.779 122.820 -0.431 0.000 2.574 97 A HA 0.864 5.184 4.320 -0.000 0.000 0.297 97 A C -0.584 176.847 177.584 -0.255 0.000 1.062 97 A CA -0.833 50.889 52.037 -0.525 0.000 0.686 97 A CB 1.122 19.363 19.000 -1.266 0.000 1.285 97 A HN 1.207 nan 8.150 nan 0.000 0.403 98 R N 0.267 120.651 120.500 -0.193 0.000 2.536 98 R HA 0.877 5.217 4.340 -0.000 0.000 0.279 98 R C -1.128 175.235 176.300 0.106 0.000 1.001 98 R CA -0.345 55.723 56.100 -0.053 0.000 1.027 98 R CB 1.137 31.246 30.300 -0.319 0.000 1.096 98 R HN 0.983 nan 8.270 nan 0.000 0.502 99 F N 1.173 121.178 119.950 0.091 0.000 2.703 99 F HA 0.597 5.123 4.527 -0.000 0.000 0.308 99 F C -2.011 173.847 175.800 0.096 0.000 1.126 99 F CA -0.711 57.303 58.000 0.022 0.000 0.959 99 F CB 2.053 40.988 39.000 -0.109 0.000 1.297 99 F HN 0.422 nan 8.300 nan 0.000 0.441 100 V N 5.046 124.228 119.914 -1.220 0.000 3.077 100 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 100 V C -0.503 174.848 176.094 -1.237 0.000 1.276 100 V CA -0.528 61.293 62.300 -0.798 0.000 0.993 100 V CB 2.274 33.898 31.823 -0.331 0.000 1.076 100 V HN 0.799 nan 8.190 nan 0.000 0.434 101 F N 2.709 122.276 119.950 -0.640 0.000 2.558 101 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 101 F C 0.845 176.589 175.800 -0.094 0.000 1.119 101 F CA 0.425 58.205 58.000 -0.368 0.000 1.451 101 F CB 0.055 38.937 39.000 -0.197 0.000 1.091 101 F HN 0.346 nan 8.300 nan 0.000 0.563 102 F N 0.920 120.909 119.950 0.064 0.000 2.545 102 F HA 0.097 4.624 4.527 -0.000 0.000 0.348 102 F C 0.614 176.490 175.800 0.125 0.000 1.163 102 F CA -1.328 56.722 58.000 0.084 0.000 1.331 102 F CB -0.363 38.635 39.000 -0.004 0.000 1.138 102 F HN -0.304 nan 8.300 nan 0.000 0.602 103 L N 4.666 126.105 121.223 0.360 0.000 2.559 103 L HA -0.018 4.322 4.340 -0.000 0.000 0.282 103 L C -1.029 175.847 176.870 0.011 0.000 1.232 103 L CA -0.759 54.132 54.840 0.084 0.000 0.885 103 L CB 0.007 42.086 42.059 0.033 0.000 1.131 103 L HN 0.502 nan 8.230 nan 0.000 0.498 104 P HA -0.053 nan 4.420 nan 0.000 0.253 104 P C -0.270 176.699 177.300 -0.552 0.000 1.260 104 P CA -0.192 62.716 63.100 -0.319 0.000 0.800 104 P CB -0.126 31.456 31.700 -0.197 0.000 1.162 105 Y N -1.913 118.319 120.300 -0.114 0.000 2.967 105 Y HA -0.073 4.477 4.550 -0.000 0.000 0.208 105 Y C -0.214 175.718 175.900 0.054 0.000 1.214 105 Y CA -0.272 57.688 58.100 -0.232 0.000 0.915 105 Y CB -2.702 35.690 38.460 -0.114 0.000 1.218 105 Y HN 0.330 nan 8.280 nan 0.000 0.472 106 A N 1.442 124.315 122.820 0.089 0.000 2.593 106 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 106 A C -0.348 177.347 177.584 0.184 0.000 1.126 106 A CA -1.298 50.839 52.037 0.167 0.000 0.695 106 A CB 1.025 20.045 19.000 0.033 0.000 1.290 106 A HN 0.407 nan 8.150 nan 0.000 0.414 107 M N 2.500 122.191 119.600 0.152 0.000 2.775 107 M HA 0.126 4.606 4.480 -0.000 0.000 0.313 107 M C 0.263 176.617 176.300 0.090 0.000 1.429 107 M CA -0.308 55.003 55.300 0.019 0.000 1.494 107 M CB 0.024 32.471 32.600 -0.255 0.000 1.274 107 M HN 0.807 nan 8.290 nan 0.000 0.491 108 D N 1.168 121.570 120.400 0.003 0.000 2.149 108 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 108 D C -0.254 175.881 176.300 -0.275 0.000 0.972 108 D CA 1.383 55.323 54.000 -0.101 0.000 0.835 108 D CB -0.100 40.625 40.800 -0.126 0.000 0.966 108 D HN 0.362 nan 8.370 nan 0.000 0.476 109 Y N -1.202 119.066 120.300 -0.054 0.000 2.364 109 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 109 Y C -0.731 175.140 175.900 -0.048 0.000 0.975 109 Y CA -1.137 56.954 58.100 -0.015 0.000 1.089 109 Y CB 1.439 39.789 38.460 -0.182 0.000 1.192 109 Y HN -0.201 nan 8.280 nan 0.000 0.454 110 W N 1.045 122.389 121.300 0.073 0.000 2.844 110 W HA 0.673 5.333 4.660 -0.000 0.000 0.340 110 W C 0.311 176.897 176.519 0.111 0.000 1.093 110 W CA -1.167 56.211 57.345 0.055 0.000 1.212 110 W CB 1.500 30.942 29.460 -0.029 0.000 1.422 110 W HN 0.687 nan 8.180 nan 0.000 0.515 111 G N 0.697 109.703 108.800 0.343 0.000 2.651 111 G HA2 0.267 4.227 3.960 -0.000 0.000 0.260 111 G HA3 0.267 4.227 3.960 -0.000 0.000 0.260 111 G C 0.233 175.379 174.900 0.411 0.000 1.216 111 G CA -0.374 44.903 45.100 0.295 0.000 0.913 111 G HN 0.561 nan 8.290 nan 0.000 0.535 112 Q N -0.519 119.456 119.800 0.292 0.000 2.378 112 Q HA 0.365 4.705 4.340 -0.000 0.000 0.205 112 Q C 1.156 177.310 176.000 0.256 0.000 0.954 112 Q CA 0.500 56.471 55.803 0.280 0.000 0.901 112 Q CB -0.108 28.730 28.738 0.167 0.000 0.981 112 Q HN 1.427 nan 8.270 nan 0.000 0.483 113 G N 0.128 109.011 108.800 0.138 0.000 2.895 113 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 113 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 113 G C -0.534 174.351 174.900 -0.024 0.000 1.108 113 G CA -0.481 44.501 45.100 -0.197 0.000 0.761 113 G HN 0.250 nan 8.290 nan 0.000 0.611 114 T N 1.449 116.029 114.554 0.043 0.000 2.856 114 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 114 T C 0.568 175.313 174.700 0.075 0.000 1.008 114 T CA -0.871 61.267 62.100 0.063 0.000 0.997 114 T CB 2.310 71.227 68.868 0.081 0.000 0.992 114 T HN 0.808 nan 8.240 nan 0.000 0.454 115 L N 3.103 124.357 121.223 0.053 0.000 2.361 115 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 115 L C -0.880 176.042 176.870 0.087 0.000 1.113 115 L CA -0.433 54.452 54.840 0.075 0.000 0.849 115 L CB 0.659 42.742 42.059 0.042 0.000 1.155 115 L HN 0.510 nan 8.230 nan 0.000 0.452 116 V N 3.812 123.823 119.914 0.161 0.000 2.357 116 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 116 V C 0.219 176.401 176.094 0.147 0.000 1.018 116 V CA -0.460 61.904 62.300 0.107 0.000 0.841 116 V CB 1.652 33.488 31.823 0.023 0.000 0.991 116 V HN 0.803 nan 8.190 nan 0.000 0.437 117 T N 4.953 119.571 114.554 0.108 0.000 2.809 117 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 117 T C -0.946 173.847 174.700 0.156 0.000 0.992 117 T CA -0.388 61.800 62.100 0.147 0.000 0.957 117 T CB 1.189 70.139 68.868 0.138 0.000 0.942 117 T HN 0.323 nan 8.240 nan 0.000 0.439 118 V N 4.674 124.688 119.914 0.167 0.000 2.384 118 V HA 0.824 4.944 4.120 -0.000 0.000 0.287 118 V C 0.110 176.293 176.094 0.149 0.000 1.020 118 V CA -0.597 61.787 62.300 0.140 0.000 0.850 118 V CB 1.187 33.075 31.823 0.110 0.000 0.987 118 V HN 1.001 nan 8.190 nan 0.000 0.436 119 S N 2.416 118.203 115.700 0.145 0.000 2.552 119 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 119 S C 0.658 175.251 174.600 -0.011 0.000 1.150 119 S CA 0.157 58.389 58.200 0.053 0.000 0.849 119 S CB 2.127 65.361 63.200 0.057 0.000 1.113 119 S HN 0.957 nan 8.310 nan 0.000 0.458 120 S N 2.052 117.690 115.700 -0.104 0.000 2.524 120 S HA 0.426 4.896 4.470 -0.000 0.000 0.216 120 S C 0.922 175.416 174.600 -0.177 0.000 0.987 120 S CA 0.315 58.457 58.200 -0.096 0.000 0.909 120 S CB -0.266 62.887 63.200 -0.078 0.000 0.781 120 S HN 1.213 nan 8.310 nan 0.000 0.521 121 A N 1.834 124.409 122.820 -0.409 0.000 2.531 121 A HA 0.509 4.829 4.320 -0.000 0.000 0.236 121 A C 0.463 177.851 177.584 -0.326 0.000 1.062 121 A CA -0.176 51.507 52.037 -0.589 0.000 0.760 121 A CB 0.028 18.259 19.000 -1.282 0.000 0.995 121 A HN 0.380 nan 8.150 nan 0.000 0.501 122 S N 0.741 116.381 115.700 -0.100 0.000 2.585 122 S HA 0.372 4.842 4.470 -0.000 0.000 0.277 122 S C 0.439 175.223 174.600 0.307 0.000 1.241 122 S CA -0.407 57.858 58.200 0.109 0.000 1.041 122 S CB 0.858 64.096 63.200 0.065 0.000 0.987 122 S HN 0.779 nan 8.310 nan 0.000 0.512 123 T N 3.737 118.513 114.554 0.369 0.000 2.849 123 T HA 0.090 4.440 4.350 -0.000 0.000 0.289 123 T C 0.103 174.972 174.700 0.282 0.000 1.010 123 T CA 0.624 62.943 62.100 0.364 0.000 1.161 123 T CB -0.383 68.616 68.868 0.219 0.000 0.989 123 T HN 0.596 nan 8.240 nan 0.000 0.523 124 K N 2.033 122.630 120.400 0.328 0.000 2.550 124 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 124 K C -0.038 176.674 176.600 0.187 0.000 0.943 124 K CA -0.849 55.569 56.287 0.219 0.000 0.806 124 K CB 1.397 33.993 32.500 0.160 0.000 1.289 124 K HN 0.631 nan 8.250 nan 0.000 0.435 125 G N 3.256 112.146 108.800 0.149 0.000 2.539 125 G HA2 0.403 4.363 3.960 -0.000 0.000 0.258 125 G HA3 0.403 4.363 3.960 -0.000 0.000 0.258 125 G C -2.391 172.497 174.900 -0.020 0.000 1.202 125 G CA -1.259 43.867 45.100 0.043 0.000 0.851 125 G HN 0.512 nan 8.290 nan 0.000 0.556 126 P HA 0.222 nan 4.420 nan 0.000 0.277 126 P C -0.374 176.869 177.300 -0.094 0.000 1.240 126 P CA -0.373 62.715 63.100 -0.020 0.000 0.798 126 P CB 1.324 32.977 31.700 -0.078 0.000 0.979 127 S N 0.787 116.414 115.700 -0.122 0.000 2.489 127 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 127 S C 0.103 174.343 174.600 -0.600 0.000 1.230 127 S CA -0.512 57.460 58.200 -0.381 0.000 1.053 127 S CB 0.275 63.264 63.200 -0.353 0.000 0.955 127 S HN 0.200 nan 8.310 nan 0.000 0.488 128 V N 5.200 124.715 119.914 -0.665 0.000 2.313 128 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 128 V C -0.956 174.846 176.094 -0.488 0.000 1.017 128 V CA -0.544 61.485 62.300 -0.451 0.000 0.823 128 V CB -0.041 31.636 31.823 -0.244 0.000 1.010 128 V HN 0.700 nan 8.190 nan 0.000 0.443 129 F N 6.274 126.242 119.950 0.031 0.000 2.480 129 F HA 0.649 5.176 4.527 -0.000 0.000 0.329 129 F C -2.054 173.779 175.800 0.055 0.000 1.091 129 F CA -3.040 54.983 58.000 0.039 0.000 0.972 129 F CB 1.661 40.685 39.000 0.040 0.000 1.150 129 F HN 0.267 nan 8.300 nan 0.000 0.467 130 P HA 0.219 nan 4.420 nan 0.000 0.280 130 P C -0.811 176.598 177.300 0.181 0.000 1.244 130 P CA -0.177 63.038 63.100 0.192 0.000 0.784 130 P CB 1.172 32.969 31.700 0.161 0.000 0.913 131 L N 2.502 123.834 121.223 0.182 0.000 2.352 131 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 131 L C 0.935 177.869 176.870 0.106 0.000 1.109 131 L CA -0.742 54.180 54.840 0.137 0.000 0.952 131 L CB 0.194 42.339 42.059 0.144 0.000 1.314 131 L HN 0.378 nan 8.230 nan 0.000 0.427 132 A N 4.468 127.341 122.820 0.087 0.000 2.488 132 A HA 0.427 4.747 4.320 -0.000 0.000 0.249 132 A C -2.123 175.485 177.584 0.040 0.000 1.083 132 A CA -1.039 51.040 52.037 0.070 0.000 0.768 132 A CB -0.382 18.657 19.000 0.065 0.000 1.017 132 A HN 0.386 nan 8.150 nan 0.000 0.496 133 P HA 0.023 nan 4.420 nan 0.000 0.257 133 P C 0.278 177.583 177.300 0.009 0.000 1.189 133 P CA 0.399 63.498 63.100 -0.002 0.000 0.780 133 P CB 0.325 32.017 31.700 -0.013 0.000 0.772 134 S N 3.802 119.505 115.700 0.005 0.000 2.561 134 S HA 0.238 4.708 4.470 -0.000 0.000 0.294 134 S C 0.397 175.001 174.600 0.007 0.000 1.294 134 S CA 0.940 59.144 58.200 0.008 0.000 1.055 134 S CB -0.430 62.773 63.200 0.005 0.000 0.819 134 S HN 0.607 nan 8.310 nan 0.000 0.503 142 T N 1.258 115.800 114.554 -0.020 0.000 2.807 142 T HA 0.742 5.092 4.350 -0.000 0.000 0.279 142 T C -0.300 174.376 174.700 -0.040 0.000 0.993 142 T CA 0.517 62.597 62.100 -0.033 0.000 0.970 142 T CB 1.478 70.325 68.868 -0.034 0.000 0.950 142 T HN 0.969 nan 8.240 nan 0.000 0.441 143 A N 2.256 125.039 122.820 -0.062 0.000 2.330 143 A HA 0.946 5.266 4.320 -0.000 0.000 0.329 143 A C -0.547 176.968 177.584 -0.115 0.000 1.135 143 A CA -0.833 51.161 52.037 -0.073 0.000 0.817 143 A CB 1.158 20.116 19.000 -0.070 0.000 1.269 143 A HN 0.996 nan 8.150 nan 0.000 0.469 144 A N 0.916 123.676 122.820 -0.101 0.000 2.330 144 A HA 0.703 5.023 4.320 -0.000 0.000 0.313 144 A C -0.701 176.808 177.584 -0.125 0.000 1.124 144 A CA -0.436 51.527 52.037 -0.122 0.000 0.774 144 A CB 0.457 19.423 19.000 -0.057 0.000 1.198 144 A HN 1.857 nan 8.150 nan 0.000 0.465 145 L N 0.355 121.454 121.223 -0.207 0.000 2.350 145 L HA 1.100 5.440 4.340 -0.000 0.000 0.260 145 L C 0.061 176.864 176.870 -0.112 0.000 1.015 145 L CA -0.247 54.501 54.840 -0.152 0.000 0.821 145 L CB 1.886 43.806 42.059 -0.231 0.000 1.370 145 L HN 1.030 nan 8.230 nan 0.000 0.416 146 G N -0.878 107.992 108.800 0.118 0.000 2.619 146 G HA2 0.585 4.545 3.960 -0.000 0.000 0.305 146 G HA3 0.585 4.545 3.960 -0.000 0.000 0.305 146 G C -2.006 173.172 174.900 0.464 0.000 1.330 146 G CA -0.549 44.762 45.100 0.351 0.000 0.789 146 G HN 0.780 nan 8.290 nan 0.000 0.487 147 c N -0.119 118.734 118.600 0.422 0.000 2.446 147 c HA 0.599 5.169 4.570 -0.000 0.000 0.329 147 c C -0.369 173.839 174.090 0.197 0.000 1.166 147 c CA -0.600 55.867 56.329 0.229 0.000 1.341 147 c CB 0.388 42.921 42.510 0.038 0.000 1.970 147 c HN 0.775 nan 8.230 nan 0.000 0.452 148 L N 5.456 126.795 121.223 0.193 0.000 2.278 148 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 148 L C -0.427 176.535 176.870 0.153 0.000 1.072 148 L CA 0.484 55.445 54.840 0.202 0.000 0.819 148 L CB 0.783 42.995 42.059 0.254 0.000 1.176 148 L HN 0.499 nan 8.230 nan 0.000 0.435 149 V N 6.438 126.437 119.914 0.142 0.000 2.277 149 V HA 0.416 4.536 4.120 -0.000 0.000 0.269 149 V C 0.168 176.395 176.094 0.222 0.000 1.036 149 V CA -0.578 61.779 62.300 0.097 0.000 0.821 149 V CB 0.568 32.411 31.823 0.035 0.000 1.052 149 V HN 0.717 nan 8.190 nan 0.000 0.462 150 K N 2.733 123.245 120.400 0.186 0.000 2.259 150 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 150 K C -0.819 175.895 176.600 0.190 0.000 0.936 150 K CA -0.555 55.863 56.287 0.219 0.000 0.810 150 K CB 1.321 33.977 32.500 0.261 0.000 1.143 150 K HN 0.611 nan 8.250 nan 0.000 0.427 151 D N 2.126 122.602 120.400 0.127 0.000 2.848 151 D HA -0.212 4.428 4.640 -0.000 0.000 0.245 151 D C -1.184 175.179 176.300 0.104 0.000 1.122 151 D CA 1.132 55.171 54.000 0.064 0.000 0.769 151 D CB -1.349 39.497 40.800 0.077 0.000 1.025 151 D HN 0.488 nan 8.370 nan 0.000 0.423 152 Y N -1.365 118.969 120.300 0.057 0.000 2.570 152 Y HA 0.814 5.364 4.550 -0.000 0.000 0.345 152 Y C -1.071 174.969 175.900 0.234 0.000 1.014 152 Y CA -1.679 56.408 58.100 -0.022 0.000 1.063 152 Y CB 1.694 39.959 38.460 -0.324 0.000 1.272 152 Y HN -0.019 nan 8.280 nan 0.000 0.477 153 F N 3.651 123.719 119.950 0.196 0.000 2.654 153 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 153 F C -2.969 173.092 175.800 0.436 0.000 1.116 153 F CA -1.963 56.222 58.000 0.309 0.000 1.017 153 F CB 2.373 41.474 39.000 0.169 0.000 1.285 153 F HN 0.454 nan 8.300 nan 0.000 0.448 154 P HA 0.231 nan 4.420 nan 0.000 0.317 154 P C -0.974 176.297 177.300 -0.049 0.000 1.307 154 P CA -0.210 62.406 63.100 -0.807 0.000 0.749 154 P CB 0.997 32.077 31.700 -1.034 0.000 1.377 155 E N 0.015 120.049 120.200 -0.276 0.000 2.392 155 E HA 0.213 4.563 4.350 -0.000 0.000 0.259 155 E C -1.735 174.823 176.600 -0.070 0.000 1.108 155 E CA -0.858 55.459 56.400 -0.139 0.000 0.916 155 E CB -0.311 29.169 29.700 -0.366 0.000 0.989 155 E HN 0.431 nan 8.360 nan 0.000 0.432 156 P HA 0.354 nan 4.420 nan 0.000 0.292 156 P C -0.966 176.340 177.300 0.009 0.000 1.304 156 P CA -0.636 62.464 63.100 -0.000 0.000 0.848 156 P CB 1.231 32.908 31.700 -0.037 0.000 1.260 157 V N -0.925 118.923 119.914 -0.110 0.000 2.919 157 V HA 0.540 4.660 4.120 -0.000 0.000 0.316 157 V C -0.466 175.550 176.094 -0.130 0.000 1.077 157 V CA -0.313 61.853 62.300 -0.224 0.000 0.977 157 V CB 2.164 33.601 31.823 -0.644 0.000 1.039 157 V HN 0.630 nan 8.190 nan 0.000 0.441 158 T N 3.488 117.971 114.554 -0.120 0.000 2.840 158 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 158 T C -1.072 173.566 174.700 -0.103 0.000 0.991 158 T CA -0.227 61.823 62.100 -0.085 0.000 0.964 158 T CB 1.294 70.122 68.868 -0.068 0.000 0.954 158 T HN 0.419 nan 8.240 nan 0.000 0.438 159 V N 4.037 123.901 119.914 -0.083 0.000 2.540 159 V HA 0.781 4.901 4.120 -0.000 0.000 0.302 159 V C 0.022 176.061 176.094 -0.091 0.000 1.035 159 V CA -0.754 61.472 62.300 -0.124 0.000 0.873 159 V CB 1.801 33.563 31.823 -0.102 0.000 0.992 159 V HN 1.017 nan 8.190 nan 0.000 0.428 160 S N 2.771 118.373 115.700 -0.163 0.000 2.667 160 S HA 0.835 5.305 4.470 -0.000 0.000 0.292 160 S C -1.689 172.792 174.600 -0.198 0.000 1.126 160 S CA -0.818 57.342 58.200 -0.067 0.000 0.881 160 S CB 1.941 65.129 63.200 -0.021 0.000 1.132 160 S HN 0.521 nan 8.310 nan 0.000 0.492 161 W N 0.472 121.782 121.300 0.018 0.000 2.785 161 W HA 0.540 5.200 4.660 -0.000 0.000 0.333 161 W C -0.107 176.435 176.519 0.039 0.000 1.062 161 W CA -0.327 57.042 57.345 0.041 0.000 1.233 161 W CB 0.841 30.335 29.460 0.057 0.000 1.413 161 W HN 0.980 nan 8.180 nan 0.000 0.489 162 N N 2.246 121.110 118.700 0.274 0.000 2.707 162 N HA -0.259 4.481 4.740 -0.000 0.000 0.253 162 N C 0.041 175.600 175.510 0.083 0.000 0.998 162 N CA 0.904 54.043 53.050 0.149 0.000 0.751 162 N CB -0.857 37.716 38.487 0.144 0.000 0.920 162 N HN 0.503 nan 8.380 nan 0.000 0.539 163 S N -1.815 113.914 115.700 0.048 0.000 3.549 163 S HA -0.185 4.285 4.470 -0.000 0.000 0.366 163 S C 1.458 176.080 174.600 0.036 0.000 1.012 163 S CA 1.412 59.625 58.200 0.022 0.000 1.141 163 S CB -1.626 61.579 63.200 0.009 0.000 0.910 163 S HN 1.288 nan 8.310 nan 0.000 0.471 164 G N -0.688 108.152 108.800 0.066 0.000 2.179 164 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 164 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 164 G C 0.870 175.809 174.900 0.065 0.000 0.977 164 G CA 0.908 46.048 45.100 0.066 0.000 0.641 164 G HN 1.624 nan 8.290 nan 0.000 0.533 165 A N -0.858 122.005 122.820 0.071 0.000 1.929 165 A HA 0.520 4.840 4.320 -0.000 0.000 0.216 165 A C 1.324 178.951 177.584 0.072 0.000 1.176 165 A CA 1.672 53.743 52.037 0.058 0.000 0.628 165 A CB 0.019 19.047 19.000 0.045 0.000 0.816 165 A HN 1.337 nan 8.150 nan 0.000 0.444 166 L N 1.208 122.503 121.223 0.120 0.000 2.255 166 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 166 L C 0.951 177.885 176.870 0.106 0.000 1.046 166 L CA 0.920 55.831 54.840 0.118 0.000 0.816 166 L CB 1.167 43.335 42.059 0.181 0.000 1.197 166 L HN 0.342 nan 8.230 nan 0.000 0.427 167 T N -0.829 113.750 114.554 0.041 0.000 3.028 167 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 167 T C 0.855 175.531 174.700 -0.040 0.000 0.979 167 T CA 0.337 62.450 62.100 0.022 0.000 1.004 167 T CB -0.152 68.731 68.868 0.025 0.000 1.120 167 T HN 0.455 nan 8.240 nan 0.000 0.482 168 S N 0.780 116.450 115.700 -0.050 0.000 2.533 168 S HA 0.445 4.915 4.470 -0.000 0.000 0.282 168 S C 1.621 176.127 174.600 -0.156 0.000 1.304 168 S CA 0.735 58.886 58.200 -0.082 0.000 1.063 168 S CB -0.359 62.808 63.200 -0.054 0.000 0.881 168 S HN 1.363 nan 8.310 nan 0.000 0.493 169 G N 2.941 111.618 108.800 -0.205 0.000 2.184 169 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 169 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 169 G C 0.162 174.757 174.900 -0.509 0.000 0.975 169 G CA 0.200 45.105 45.100 -0.324 0.000 0.642 169 G HN 0.959 nan 8.290 nan 0.000 0.536 170 V N 2.285 121.959 119.914 -0.399 0.000 2.637 170 V HA 0.460 4.580 4.120 -0.000 0.000 0.296 170 V C 0.254 176.112 176.094 -0.392 0.000 1.046 170 V CA -0.251 61.839 62.300 -0.350 0.000 1.066 170 V CB 1.189 32.935 31.823 -0.130 0.000 0.968 170 V HN 0.359 nan 8.190 nan 0.000 0.483 171 H N 2.023 121.010 119.070 -0.139 0.000 2.970 171 H HA 0.346 4.902 4.556 -0.000 0.000 0.315 171 H C -0.172 175.004 175.328 -0.253 0.000 0.992 171 H CA -0.558 55.325 56.048 -0.276 0.000 1.363 171 H CB 1.609 31.081 29.762 -0.483 0.000 1.532 171 H HN 0.545 nan 8.280 nan 0.000 0.514 172 T N 4.885 119.422 114.554 -0.027 0.000 2.728 172 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 172 T C 0.512 175.184 174.700 -0.046 0.000 0.940 172 T CA -0.323 61.804 62.100 0.044 0.000 1.013 172 T CB -0.181 68.743 68.868 0.094 0.000 0.912 172 T HN 0.183 nan 8.240 nan 0.000 0.484 173 F N 4.426 124.454 119.950 0.130 0.000 2.429 173 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 173 F C -1.521 174.337 175.800 0.096 0.000 1.109 173 F CA -2.232 55.827 58.000 0.100 0.000 1.232 173 F CB 0.113 39.172 39.000 0.097 0.000 1.157 173 F HN 0.356 nan 8.300 nan 0.000 0.564 174 P HA 0.031 nan 4.420 nan 0.000 0.262 174 P C -0.747 176.683 177.300 0.217 0.000 1.182 174 P CA -0.067 63.147 63.100 0.190 0.000 0.761 174 P CB 0.306 32.101 31.700 0.157 0.000 0.795 175 A N 3.392 126.332 122.820 0.200 0.000 2.507 175 A HA 0.242 4.562 4.320 -0.000 0.000 0.235 175 A C -0.001 177.719 177.584 0.227 0.000 1.070 175 A CA 0.137 52.317 52.037 0.238 0.000 0.768 175 A CB 0.081 19.223 19.000 0.237 0.000 1.011 175 A HN 0.405 nan 8.150 nan 0.000 0.502 176 V N 3.045 123.093 119.914 0.223 0.000 2.540 176 V HA 0.276 4.396 4.120 -0.000 0.000 0.302 176 V C -0.064 176.108 176.094 0.131 0.000 1.035 176 V CA -0.596 61.799 62.300 0.157 0.000 0.873 176 V CB 1.723 33.599 31.823 0.088 0.000 0.992 176 V HN 0.789 nan 8.190 nan 0.000 0.428 177 L N 5.685 126.947 121.223 0.065 0.000 2.295 177 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 177 L C 0.388 177.174 176.870 -0.140 0.000 1.079 177 L CA -0.109 54.636 54.840 -0.160 0.000 0.830 177 L CB 0.844 42.825 42.059 -0.131 0.000 1.200 177 L HN 0.764 nan 8.230 nan 0.000 0.438 178 Q N 1.401 121.095 119.800 -0.176 0.000 2.417 178 Q HA 0.035 4.375 4.340 -0.000 0.000 0.241 178 Q C 1.378 177.298 176.000 -0.132 0.000 1.008 178 Q CA 0.156 55.888 55.803 -0.118 0.000 0.901 178 Q CB 1.117 29.795 28.738 -0.100 0.000 1.259 178 Q HN 0.778 nan 8.270 nan 0.000 0.489 179 S N -0.324 115.322 115.700 -0.090 0.000 2.442 179 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 179 S C 1.715 176.255 174.600 -0.100 0.000 1.007 179 S CA 1.238 59.388 58.200 -0.084 0.000 0.965 179 S CB -0.323 62.843 63.200 -0.057 0.000 0.773 179 S HN 0.684 nan 8.310 nan 0.000 0.504 180 S N 0.578 116.213 115.700 -0.108 0.000 2.603 180 S HA 0.347 4.817 4.470 -0.000 0.000 0.229 180 S C 1.727 176.224 174.600 -0.172 0.000 0.972 180 S CA 0.647 58.778 58.200 -0.116 0.000 0.935 180 S CB -0.862 62.282 63.200 -0.093 0.000 0.769 180 S HN 1.439 nan 8.310 nan 0.000 0.536 181 G N -0.112 108.558 108.800 -0.217 0.000 2.217 181 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 181 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 181 G C -0.166 174.482 174.900 -0.420 0.000 0.990 181 G CA 0.270 45.185 45.100 -0.308 0.000 0.627 181 G HN 0.463 nan 8.290 nan 0.000 0.522 182 L N 0.050 121.075 121.223 -0.331 0.000 2.387 182 L HA 0.772 5.112 4.340 -0.000 0.000 0.266 182 L C 0.497 177.119 176.870 -0.413 0.000 1.059 182 L CA -1.542 53.132 54.840 -0.276 0.000 0.801 182 L CB 0.447 42.429 42.059 -0.129 0.000 1.223 182 L HN 0.137 nan 8.230 nan 0.000 0.456 183 Y N -0.475 119.630 120.300 -0.325 0.000 2.403 183 Y HA 0.635 5.185 4.550 -0.000 0.000 0.323 183 Y C 0.521 176.131 175.900 -0.482 0.000 1.226 183 Y CA -0.171 57.621 58.100 -0.514 0.000 1.235 183 Y CB 1.855 39.772 38.460 -0.906 0.000 1.248 183 Y HN 0.531 nan 8.280 nan 0.000 0.489 184 S N 1.841 117.539 115.700 -0.004 0.000 2.537 184 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 184 S C -1.919 172.829 174.600 0.246 0.000 1.142 184 S CA -0.617 57.677 58.200 0.157 0.000 0.870 184 S CB 0.672 63.931 63.200 0.100 0.000 1.112 184 S HN 0.657 nan 8.310 nan 0.000 0.466 185 L N 0.517 121.914 121.223 0.291 0.000 2.765 185 L HA 0.941 5.281 4.340 -0.000 0.000 0.263 185 L C -1.033 175.975 176.870 0.231 0.000 1.068 185 L CA -0.574 54.420 54.840 0.257 0.000 0.903 185 L CB 1.410 43.647 42.059 0.295 0.000 1.512 185 L HN 0.434 nan 8.230 nan 0.000 0.404 186 S N 0.078 115.937 115.700 0.266 0.000 2.521 186 S HA 0.752 5.222 4.470 -0.000 0.000 0.295 186 S C -0.872 173.983 174.600 0.424 0.000 1.098 186 S CA -0.582 57.794 58.200 0.293 0.000 0.999 186 S CB 1.588 64.920 63.200 0.220 0.000 1.034 186 S HN 0.869 nan 8.310 nan 0.000 0.483 187 S N 2.152 118.069 115.700 0.362 0.000 2.451 187 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 187 S C -0.758 174.133 174.600 0.486 0.000 1.116 187 S CA -0.468 57.983 58.200 0.417 0.000 1.093 187 S CB 0.879 64.324 63.200 0.408 0.000 1.017 187 S HN 0.557 nan 8.310 nan 0.000 0.482 188 V N 4.586 124.700 119.914 0.333 0.000 3.078 188 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 188 V C -1.140 174.859 176.094 -0.158 0.000 1.138 188 V CA -0.436 61.953 62.300 0.147 0.000 1.007 188 V CB 2.289 34.270 31.823 0.262 0.000 1.045 188 V HN 0.835 nan 8.190 nan 0.000 0.432 189 V N 3.959 123.662 119.914 -0.352 0.000 2.891 189 V HA 0.761 4.881 4.120 -0.000 0.000 0.304 189 V C -0.420 175.443 176.094 -0.384 0.000 1.171 189 V CA 0.270 62.278 62.300 -0.487 0.000 0.943 189 V CB 2.639 33.976 31.823 -0.810 0.000 1.037 189 V HN 1.145 nan 8.190 nan 0.000 0.427 190 T N 3.784 118.155 114.554 -0.304 0.000 2.875 190 T HA 0.842 5.192 4.350 -0.000 0.000 0.284 190 T C -0.407 174.151 174.700 -0.237 0.000 0.995 190 T CA -0.189 61.775 62.100 -0.227 0.000 1.060 190 T CB 1.374 70.159 68.868 -0.138 0.000 0.967 190 T HN 1.692 nan 8.240 nan 0.000 0.476 191 V N -0.900 118.886 119.914 -0.214 0.000 3.049 191 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 191 V C -2.997 173.046 176.094 -0.085 0.000 1.148 191 V CA -3.113 59.087 62.300 -0.167 0.000 0.990 191 V CB 1.730 33.389 31.823 -0.273 0.000 1.039 191 V HN 0.758 nan 8.190 nan 0.000 0.430 192 P HA 0.073 nan 4.420 nan 0.000 0.260 192 P C 0.964 178.266 177.300 0.003 0.000 1.185 192 P CA 0.567 63.662 63.100 -0.009 0.000 0.763 192 P CB 1.090 32.796 31.700 0.010 0.000 0.776 193 S N 3.134 118.831 115.700 -0.006 0.000 2.380 193 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 193 S C 1.962 176.575 174.600 0.021 0.000 1.043 193 S CA 2.136 60.337 58.200 0.002 0.000 1.038 193 S CB -0.654 62.544 63.200 -0.002 0.000 0.872 193 S HN 0.725 nan 8.310 nan 0.000 0.456 194 S N 1.155 116.867 115.700 0.020 0.000 2.465 194 S HA -0.112 4.358 4.470 -0.000 0.000 0.241 194 S C 1.777 176.399 174.600 0.038 0.000 1.000 194 S CA 1.378 59.593 58.200 0.024 0.000 0.964 194 S CB -0.563 62.648 63.200 0.017 0.000 0.763 194 S HN 0.644 nan 8.310 nan 0.000 0.512 195 S N 1.136 116.873 115.700 0.061 0.000 2.528 195 S HA 0.267 4.737 4.470 -0.000 0.000 0.219 195 S C 0.554 175.228 174.600 0.123 0.000 0.985 195 S CA -0.564 57.690 58.200 0.090 0.000 0.914 195 S CB -0.776 62.507 63.200 0.139 0.000 0.776 195 S HN 0.529 nan 8.310 nan 0.000 0.526 196 L N 2.427 123.727 121.223 0.128 0.000 2.456 196 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 196 L C 1.523 178.440 176.870 0.078 0.000 1.124 196 L CA 0.401 55.324 54.840 0.138 0.000 0.880 196 L CB -0.244 41.878 42.059 0.105 0.000 1.192 196 L HN 0.476 nan 8.230 nan 0.000 0.463 197 G N 1.775 110.613 108.800 0.063 0.000 2.232 197 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 197 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 197 G C 0.845 175.752 174.900 0.011 0.000 0.996 197 G CA 0.412 45.531 45.100 0.032 0.000 0.626 197 G HN 0.526 nan 8.290 nan 0.000 0.509 198 T N -0.190 114.369 114.554 0.008 0.000 3.031 198 T HA 0.279 4.629 4.350 -0.000 0.000 0.254 198 T C 0.722 175.388 174.700 -0.056 0.000 1.060 198 T CA 1.386 63.478 62.100 -0.013 0.000 1.135 198 T CB 0.069 68.937 68.868 -0.001 0.000 0.896 198 T HN 0.273 nan 8.240 nan 0.000 0.472 199 Q N 1.936 121.678 119.800 -0.096 0.000 2.323 199 Q HA 0.329 4.668 4.340 -0.000 0.000 0.271 199 Q C -0.789 174.967 176.000 -0.407 0.000 1.048 199 Q CA -0.266 55.374 55.803 -0.270 0.000 0.792 199 Q CB 2.110 30.628 28.738 -0.366 0.000 1.280 199 Q HN 0.400 nan 8.270 nan 0.000 0.441 200 T N 0.554 114.894 114.554 -0.358 0.000 2.845 200 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 200 T C -0.616 173.860 174.700 -0.373 0.000 0.980 200 T CA -0.179 61.775 62.100 -0.244 0.000 1.071 200 T CB 0.293 69.110 68.868 -0.085 0.000 0.941 200 T HN 0.323 nan 8.240 nan 0.000 0.487 201 Y N 2.773 123.145 120.300 0.120 0.000 2.328 201 Y HA 0.618 5.168 4.550 -0.000 0.000 0.333 201 Y C -0.166 175.912 175.900 0.296 0.000 0.958 201 Y CA -1.309 56.925 58.100 0.223 0.000 1.167 201 Y CB 1.142 39.714 38.460 0.186 0.000 1.151 201 Y HN 0.597 nan 8.280 nan 0.000 0.470 202 I N 3.723 124.531 120.570 0.396 0.000 2.465 202 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 202 I C -0.478 175.617 176.117 -0.037 0.000 1.014 202 I CA -0.725 60.675 61.300 0.166 0.000 1.093 202 I CB 1.372 39.408 38.000 0.059 0.000 1.267 202 I HN 0.681 nan 8.210 nan 0.000 0.431 203 c N 2.945 121.228 118.600 -0.528 0.000 2.350 203 c HA 0.666 5.236 4.570 -0.000 0.000 0.348 203 c C -0.304 173.478 174.090 -0.513 0.000 1.260 203 c CA -0.843 54.845 56.329 -1.068 0.000 1.966 203 c CB -0.366 41.086 42.510 -1.764 0.000 2.380 203 c HN 0.833 nan 8.230 nan 0.000 0.535 204 N N 2.180 120.631 118.700 -0.415 0.000 2.469 204 N HA 0.551 5.291 4.740 -0.000 0.000 0.253 204 N C -1.030 174.342 175.510 -0.229 0.000 0.970 204 N CA -0.477 52.429 53.050 -0.240 0.000 0.940 204 N CB 1.663 40.060 38.487 -0.149 0.000 1.128 204 N HN 0.634 nan 8.380 nan 0.000 0.503 205 V N 2.374 122.170 119.914 -0.197 0.000 2.384 205 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 205 V C -0.297 175.721 176.094 -0.126 0.000 1.020 205 V CA -0.783 61.411 62.300 -0.177 0.000 0.850 205 V CB 1.037 32.745 31.823 -0.193 0.000 0.987 205 V HN 0.710 nan 8.190 nan 0.000 0.436 206 N N 2.348 120.982 118.700 -0.111 0.000 2.372 206 N HA 0.401 5.141 4.740 -0.000 0.000 0.285 206 N C -1.439 174.046 175.510 -0.042 0.000 1.008 206 N CA -0.499 52.507 53.050 -0.072 0.000 0.880 206 N CB 2.009 40.453 38.487 -0.072 0.000 1.239 206 N HN 0.805 nan 8.380 nan 0.000 0.484 207 H N 1.654 120.643 119.070 -0.136 0.000 2.887 207 H HA 0.261 4.817 4.556 -0.000 0.000 0.300 207 H C 0.414 175.693 175.328 -0.081 0.000 1.038 207 H CA -0.317 55.649 56.048 -0.136 0.000 1.352 207 H CB 0.809 30.488 29.762 -0.139 0.000 1.473 207 H HN 0.443 nan 8.280 nan 0.000 0.503 208 K N 3.773 123.979 120.400 -0.323 0.000 2.057 208 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 208 K C -0.929 175.481 176.600 -0.317 0.000 1.050 208 K CA 1.392 57.525 56.287 -0.256 0.000 0.935 208 K CB -0.338 32.055 32.500 -0.177 0.000 0.715 208 K HN 0.486 nan 8.250 nan 0.000 0.439 209 P HA -0.128 nan 4.420 nan 0.000 0.218 209 P C 0.892 178.078 177.300 -0.189 0.000 1.149 209 P CA 1.333 64.233 63.100 -0.333 0.000 0.817 209 P CB 0.132 31.616 31.700 -0.360 0.000 0.785 210 S N -2.231 113.358 115.700 -0.185 0.000 2.548 210 S HA 0.078 4.548 4.470 -0.000 0.000 0.215 210 S C 0.975 175.589 174.600 0.023 0.000 0.976 210 S CA 0.275 58.515 58.200 0.066 0.000 0.908 210 S CB -1.156 62.233 63.200 0.315 0.000 0.781 210 S HN 0.031 nan 8.310 nan 0.000 0.519 211 N N 1.650 120.324 118.700 -0.043 0.000 2.735 211 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 211 N C -0.453 175.055 175.510 -0.004 0.000 1.083 211 N CA 1.177 54.208 53.050 -0.032 0.000 0.703 211 N CB -1.880 36.594 38.487 -0.022 0.000 1.005 211 N HN 0.841 nan 8.380 nan 0.000 0.550 212 T N -2.038 112.528 114.554 0.020 0.000 2.855 212 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 212 T C -0.392 174.306 174.700 -0.003 0.000 1.007 212 T CA -0.858 61.254 62.100 0.020 0.000 1.009 212 T CB 2.454 71.349 68.868 0.045 0.000 0.983 212 T HN 0.184 nan 8.240 nan 0.000 0.455 213 K N 2.651 123.037 120.400 -0.024 0.000 2.426 213 K HA 0.580 4.900 4.320 -0.000 0.000 0.254 213 K C -1.790 174.778 176.600 -0.055 0.000 0.936 213 K CA -0.741 55.520 56.287 -0.043 0.000 0.801 213 K CB 2.064 34.540 32.500 -0.041 0.000 1.139 213 K HN 0.632 nan 8.250 nan 0.000 0.424 214 V N 3.808 123.676 119.914 -0.078 0.000 2.577 214 V HA 0.321 4.441 4.120 -0.000 0.000 0.303 214 V C -0.772 175.256 176.094 -0.110 0.000 1.042 214 V CA -1.013 61.232 62.300 -0.091 0.000 0.872 214 V CB 2.004 33.760 31.823 -0.111 0.000 0.998 214 V HN 0.665 nan 8.190 nan 0.000 0.423 215 D N 3.705 124.050 120.400 -0.092 0.000 2.217 215 D HA 0.501 5.141 4.640 -0.000 0.000 0.243 215 D C -0.485 175.762 176.300 -0.088 0.000 1.054 215 D CA -0.457 53.483 54.000 -0.099 0.000 0.838 215 D CB 2.746 43.505 40.800 -0.067 0.000 1.162 215 D HN 0.421 nan 8.370 nan 0.000 0.472 216 K N 1.566 121.900 120.400 -0.109 0.000 2.545 216 K HA 0.208 4.528 4.320 -0.000 0.000 0.252 216 K C -0.701 175.895 176.600 -0.007 0.000 0.948 216 K CA -0.731 55.519 56.287 -0.062 0.000 0.827 216 K CB 1.620 34.076 32.500 -0.074 0.000 1.128 216 K HN 0.071 nan 8.250 nan 0.000 0.429 217 K N 3.454 123.877 120.400 0.038 0.000 2.349 217 K HA 0.186 4.506 4.320 -0.000 0.000 0.289 217 K C -0.897 175.783 176.600 0.134 0.000 1.064 217 K CA -0.461 55.882 56.287 0.093 0.000 0.947 217 K CB 0.623 33.165 32.500 0.070 0.000 1.007 217 K HN 0.314 nan 8.250 nan 0.000 0.478 218 V N 4.976 125.022 119.914 0.219 0.000 2.407 218 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 218 V C -0.136 176.081 176.094 0.204 0.000 1.037 218 V CA -0.465 61.971 62.300 0.227 0.000 0.900 218 V CB 1.181 33.193 31.823 0.314 0.000 0.983 218 V HN 0.823 nan 8.190 nan 0.000 0.459 219 E N 4.308 124.595 120.200 0.146 0.000 2.393 219 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 219 E C -2.804 173.852 176.600 0.092 0.000 0.918 219 E CA -2.086 54.387 56.400 0.122 0.000 0.773 219 E CB 2.265 32.023 29.700 0.097 0.000 1.275 219 E HN 0.409 nan 8.360 nan 0.000 0.451 220 P HA -0.020 nan 4.420 nan 0.000 0.268 220 P C -0.414 176.916 177.300 0.050 0.000 1.208 220 P CA 0.171 63.304 63.100 0.056 0.000 0.777 220 P CB 0.549 32.279 31.700 0.049 0.000 0.875 221 K N 0.816 121.241 120.400 0.041 0.000 2.180 221 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 221 K C 1.188 177.806 176.600 0.030 0.000 1.014 221 K CA -0.030 56.279 56.287 0.036 0.000 0.913 221 K CB 0.273 32.791 32.500 0.029 0.000 1.008 221 K HN 0.365 nan 8.250 nan 0.000 0.490 222 S N 0.083 115.799 115.700 0.027 0.000 2.584 222 S HA -0.060 4.410 4.470 -0.000 0.000 0.240 222 S C 0.570 175.181 174.600 0.018 0.000 0.975 222 S CA 0.149 58.362 58.200 0.023 0.000 0.949 222 S CB -0.323 62.889 63.200 0.021 0.000 0.761 222 S HN 0.437 nan 8.310 nan 0.000 0.536 223 C N 0.000 119.311 119.300 0.018 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.026 59.018 0.014 0.000 1.963 223 C CB 0.000 27.747 27.740 0.011 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568