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 3h3u_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEILARAGIF QGXXXXAIAA LTXXXQPVDF PRGHTVFAEG EPGDRLYIII DATA SEQUENCE SGKVKIGRRA PDGRENLLTI MGPSDMFGEL SIFDPGPRTS SATTITEVRA DATA SEQUENCE VSMDRDALRS WIADRPEISE QLLRVLARRL RRTNNNLADL IFTDVPGRVA DATA SEQUENCE KQLLQLAQRF GTQEGGALRV THDLTQEEIA QLVGASRETV NKALADFAHR DATA SEQUENCE GWIRLEGKSV LISDSERLAR RAR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.274 176.300 -0.043 0.000 2.045 2 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 2 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 3 E N 1.317 121.502 120.200 -0.025 0.000 2.358 3 E HA 0.211 4.561 4.350 -0.001 0.000 0.195 3 E C 2.106 178.700 176.600 -0.010 0.000 1.010 3 E CA 0.662 57.050 56.400 -0.020 0.000 0.856 3 E CB -0.246 29.449 29.700 -0.010 0.000 0.795 3 E HN 0.515 nan 8.360 nan 0.000 0.504 4 I N 0.025 120.594 120.570 -0.003 0.000 2.315 4 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 4 I C 2.016 178.147 176.117 0.023 0.000 1.117 4 I CA 0.737 62.047 61.300 0.017 0.000 1.404 4 I CB -0.271 37.746 38.000 0.028 0.000 1.071 4 I HN 0.135 nan 8.210 nan 0.000 0.419 5 L N 0.877 122.095 121.223 -0.008 0.000 2.131 5 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 5 L C 2.808 179.678 176.870 -0.000 0.000 1.092 5 L CA 1.253 56.080 54.840 -0.022 0.000 0.759 5 L CB -0.612 41.360 42.059 -0.145 0.000 0.903 5 L HN 0.247 nan 8.230 nan 0.000 0.435 6 A N -0.053 122.750 122.820 -0.028 0.000 2.015 6 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 6 A C 2.313 179.951 177.584 0.091 0.000 1.163 6 A CA 1.140 53.187 52.037 0.016 0.000 0.646 6 A CB -0.375 18.619 19.000 -0.010 0.000 0.806 6 A HN 0.365 nan 8.150 nan 0.000 0.448 7 R N -0.106 120.437 120.500 0.072 0.000 2.236 7 R HA 0.211 4.550 4.340 -0.001 0.000 0.208 7 R C 1.045 177.401 176.300 0.092 0.000 1.036 7 R CA 0.335 56.475 56.100 0.068 0.000 1.001 7 R CB -0.483 29.841 30.300 0.040 0.000 0.896 7 R HN 0.462 nan 8.270 nan 0.000 0.464 8 A N 0.617 123.525 122.820 0.146 0.000 2.547 8 A HA 0.168 4.487 4.320 -0.001 0.000 0.233 8 A C 1.534 179.174 177.584 0.093 0.000 1.067 8 A CA 0.550 52.677 52.037 0.150 0.000 0.763 8 A CB 0.103 19.258 19.000 0.259 0.000 1.007 8 A HN 0.355 nan 8.150 nan 0.000 0.506 9 G N 0.537 109.357 108.800 0.034 0.000 2.418 9 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 9 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 9 G C 1.270 176.126 174.900 -0.074 0.000 1.158 9 G CA 1.260 46.357 45.100 -0.006 0.000 0.771 9 G HN 0.701 nan 8.290 nan 0.000 0.545 10 I N -0.322 120.129 120.570 -0.198 0.000 2.264 10 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 10 I C 1.648 177.490 176.117 -0.458 0.000 1.111 10 I CA 0.986 62.031 61.300 -0.425 0.000 1.382 10 I CB -0.153 37.382 38.000 -0.774 0.000 1.060 10 I HN 0.101 nan 8.210 nan 0.000 0.418 11 F N -0.265 119.675 119.950 -0.017 0.000 2.693 11 F HA 0.157 4.683 4.527 -0.002 0.000 0.303 11 F C 1.734 177.533 175.800 -0.001 0.000 1.097 11 F CA -0.027 57.964 58.000 -0.015 0.000 1.330 11 F CB -0.359 38.623 39.000 -0.030 0.000 1.067 11 F HN 0.016 nan 8.300 nan 0.000 0.565 12 Q N 0.978 120.842 119.800 0.106 0.000 2.247 12 Q HA 0.360 4.700 4.340 -0.001 0.000 0.234 12 Q C 0.369 176.400 176.000 0.051 0.000 0.899 12 Q CA -0.258 55.590 55.803 0.075 0.000 0.951 12 Q CB -0.150 28.617 28.738 0.047 0.000 1.057 12 Q HN 0.456 nan 8.270 nan 0.000 0.444 19 I N 0.139 120.764 120.570 0.092 0.000 3.334 19 I HA 0.431 4.601 4.170 -0.001 0.000 0.282 19 I C 1.779 178.021 176.117 0.209 0.000 1.313 19 I CA 2.222 63.611 61.300 0.150 0.000 1.396 19 I CB -1.582 36.521 38.000 0.172 0.000 1.054 19 I HN 1.594 nan 8.210 nan 0.000 0.495 20 A N 0.023 122.909 122.820 0.109 0.000 2.238 20 A HA 0.490 4.809 4.320 -0.001 0.000 0.208 20 A C 2.383 179.885 177.584 -0.137 0.000 1.177 20 A CA 0.981 53.020 52.037 0.003 0.000 0.804 20 A CB -0.555 18.364 19.000 -0.136 0.000 0.823 20 A HN 1.287 nan 8.150 nan 0.000 0.482 21 A N -0.668 122.129 122.820 -0.040 0.000 2.209 21 A HA 0.280 4.599 4.320 -0.001 0.000 0.212 21 A C 1.996 179.575 177.584 -0.010 0.000 1.158 21 A CA 1.174 53.178 52.037 -0.055 0.000 0.742 21 A CB -0.910 18.079 19.000 -0.019 0.000 0.790 21 A HN 1.194 nan 8.150 nan 0.000 0.472 22 L N -1.157 120.112 121.223 0.077 0.000 2.633 22 L HA 0.325 4.664 4.340 -0.001 0.000 0.235 22 L C 1.705 178.599 176.870 0.040 0.000 1.163 22 L CA 1.813 56.748 54.840 0.158 0.000 0.859 22 L CB -2.631 39.714 42.059 0.476 0.000 0.973 22 L HN 0.672 nan 8.230 nan 0.000 0.451 28 P HA 0.570 nan 4.420 nan 0.000 0.268 28 P C -0.573 176.676 177.300 -0.084 0.000 1.204 28 P CA -0.078 62.996 63.100 -0.044 0.000 0.768 28 P CB 1.313 32.987 31.700 -0.044 0.000 0.842 29 V N 2.240 122.074 119.914 -0.134 0.000 3.087 29 V HA 0.391 4.511 4.120 -0.001 0.000 0.306 29 V C -0.876 174.982 176.094 -0.395 0.000 1.187 29 V CA -0.535 61.586 62.300 -0.298 0.000 0.999 29 V CB 2.779 34.343 31.823 -0.432 0.000 1.049 29 V HN 0.441 nan 8.190 nan 0.000 0.431 30 D N 1.811 121.934 120.400 -0.461 0.000 2.481 30 D HA 0.499 5.139 4.640 -0.001 0.000 0.246 30 D C -1.338 174.689 176.300 -0.455 0.000 1.109 30 D CA -0.135 53.656 54.000 -0.349 0.000 0.845 30 D CB 1.241 41.940 40.800 -0.169 0.000 1.160 30 D HN 0.275 nan 8.370 nan 0.000 0.534 31 F N 3.471 123.370 119.950 -0.086 0.000 2.422 31 F HA 0.428 4.955 4.527 -0.001 0.000 0.333 31 F C -1.641 174.100 175.800 -0.098 0.000 1.095 31 F CA -1.800 56.092 58.000 -0.179 0.000 1.038 31 F CB 1.633 40.515 39.000 -0.196 0.000 1.156 31 F HN 0.158 nan 8.300 nan 0.000 0.483 32 P HA 0.140 nan 4.420 nan 0.000 0.279 32 P C -0.731 176.631 177.300 0.104 0.000 1.282 32 P CA -0.801 62.351 63.100 0.087 0.000 0.788 32 P CB 0.564 32.313 31.700 0.082 0.000 1.139 33 R N 0.174 120.713 120.500 0.065 0.000 2.734 33 R HA 0.235 4.574 4.340 -0.001 0.000 0.266 33 R C 0.994 177.322 176.300 0.046 0.000 1.044 33 R CA 0.993 57.118 56.100 0.041 0.000 1.128 33 R CB -0.928 29.383 30.300 0.018 0.000 1.010 33 R HN 0.799 nan 8.270 nan 0.000 0.461 34 G N 1.692 110.497 108.800 0.009 0.000 2.180 34 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.263 34 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.263 34 G C -0.005 174.882 174.900 -0.022 0.000 0.989 34 G CA 1.081 46.169 45.100 -0.019 0.000 0.692 34 G HN 0.920 nan 8.290 nan 0.000 0.526 35 H N 0.649 119.669 119.070 -0.083 0.000 2.683 35 H HA 0.525 5.081 4.556 -0.001 0.000 0.339 35 H C 0.362 175.557 175.328 -0.220 0.000 1.081 35 H CA 0.872 56.850 56.048 -0.117 0.000 1.432 35 H CB 0.738 30.454 29.762 -0.077 0.000 1.462 35 H HN 0.036 nan 8.280 nan 0.000 0.557 36 T N 6.646 120.834 114.554 -0.609 0.000 2.811 36 T HA 0.107 4.456 4.350 -0.001 0.000 0.309 36 T C 1.449 175.859 174.700 -0.484 0.000 1.005 36 T CA -0.508 61.313 62.100 -0.465 0.000 0.955 36 T CB 0.466 69.124 68.868 -0.350 0.000 0.970 36 T HN 0.474 nan 8.240 nan 0.000 0.496 37 V N 3.310 122.943 119.914 -0.468 0.000 2.219 37 V HA -0.049 4.070 4.120 -0.001 0.000 0.248 37 V C 0.667 176.642 176.094 -0.198 0.000 1.053 37 V CA 1.589 63.594 62.300 -0.491 0.000 1.009 37 V CB -0.612 30.796 31.823 -0.693 0.000 0.636 37 V HN 0.892 nan 8.190 nan 0.000 0.445 38 F N -1.837 118.032 119.950 -0.136 0.000 2.613 38 F HA 0.888 5.415 4.527 -0.001 0.000 0.314 38 F C -0.456 175.310 175.800 -0.057 0.000 1.075 38 F CA -1.498 56.474 58.000 -0.047 0.000 0.945 38 F CB 1.285 40.314 39.000 0.048 0.000 1.310 38 F HN -0.009 nan 8.300 nan 0.000 0.467 39 A N 0.815 123.759 122.820 0.207 0.000 2.337 39 A HA 0.486 4.805 4.320 -0.001 0.000 0.329 39 A C -0.443 177.238 177.584 0.161 0.000 1.146 39 A CA -0.788 51.310 52.037 0.101 0.000 0.800 39 A CB 0.840 19.858 19.000 0.030 0.000 1.220 39 A HN 0.918 nan 8.150 nan 0.000 0.472 40 E N 0.833 121.099 120.200 0.111 0.000 2.614 40 E HA 0.284 4.634 4.350 -0.001 0.000 0.245 40 E C 1.216 177.857 176.600 0.068 0.000 1.039 40 E CA 1.351 57.811 56.400 0.100 0.000 0.948 40 E CB -0.170 29.565 29.700 0.058 0.000 0.937 40 E HN 1.337 nan 8.360 nan 0.000 0.498 41 G N 4.018 112.857 108.800 0.065 0.000 2.339 41 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.209 41 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.209 41 G C 0.076 174.995 174.900 0.033 0.000 1.015 41 G CA -0.032 45.091 45.100 0.039 0.000 0.635 41 G HN 0.597 nan 8.290 nan 0.000 0.499 42 E N 1.933 122.162 120.200 0.049 0.000 2.458 42 E HA 0.275 4.625 4.350 -0.001 0.000 0.264 42 E C -2.306 174.303 176.600 0.015 0.000 1.097 42 E CA -1.008 55.416 56.400 0.041 0.000 0.973 42 E CB 0.313 30.056 29.700 0.072 0.000 0.963 42 E HN 0.162 nan 8.360 nan 0.000 0.451 43 P HA 0.015 nan 4.420 nan 0.000 0.262 43 P C -0.610 176.665 177.300 -0.042 0.000 1.199 43 P CA 0.269 63.360 63.100 -0.014 0.000 0.763 43 P CB 0.521 32.219 31.700 -0.004 0.000 0.790 44 G N 2.041 110.794 108.800 -0.078 0.000 2.347 44 G HA2 0.321 4.280 3.960 -0.001 0.000 0.314 44 G HA3 0.321 4.280 3.960 -0.001 0.000 0.314 44 G C -0.041 174.777 174.900 -0.137 0.000 1.126 44 G CA -0.136 44.874 45.100 -0.150 0.000 0.929 44 G HN 0.385 nan 8.290 nan 0.000 0.441 45 D N 1.129 121.443 120.400 -0.143 0.000 2.331 45 D HA 0.037 4.677 4.640 -0.001 0.000 0.300 45 D C 1.165 177.355 176.300 -0.184 0.000 1.090 45 D CA 0.157 54.075 54.000 -0.137 0.000 0.905 45 D CB 0.587 41.335 40.800 -0.088 0.000 1.600 45 D HN 0.353 nan 8.370 nan 0.000 0.511 46 R N 0.201 120.588 120.500 -0.188 0.000 2.543 46 R HA 0.535 4.875 4.340 -0.001 0.000 0.268 46 R C -0.693 175.360 176.300 -0.412 0.000 1.067 46 R CA -0.747 55.167 56.100 -0.310 0.000 1.142 46 R CB 1.242 31.331 30.300 -0.352 0.000 1.110 46 R HN 0.113 nan 8.270 nan 0.000 0.549 47 L N 0.862 121.740 121.223 -0.575 0.000 2.341 47 L HA 0.473 4.812 4.340 -0.001 0.000 0.267 47 L C -1.673 174.740 176.870 -0.762 0.000 1.009 47 L CA -0.627 53.926 54.840 -0.477 0.000 0.819 47 L CB 1.602 43.474 42.059 -0.313 0.000 1.323 47 L HN 0.448 nan 8.230 nan 0.000 0.425 48 Y N 4.442 124.510 120.300 -0.387 0.000 2.386 48 Y HA 0.624 5.173 4.550 -0.001 0.000 0.334 48 Y C -0.629 175.032 175.900 -0.399 0.000 1.002 48 Y CA -0.593 57.198 58.100 -0.515 0.000 1.068 48 Y CB 1.820 39.616 38.460 -1.107 0.000 1.203 48 Y HN 0.354 nan 8.280 nan 0.000 0.443 49 I N 4.977 125.550 120.570 0.005 0.000 2.406 49 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 49 I C -0.596 175.624 176.117 0.171 0.000 0.999 49 I CA -0.734 60.620 61.300 0.090 0.000 1.124 49 I CB 1.601 39.657 38.000 0.093 0.000 1.289 49 I HN 0.476 nan 8.210 nan 0.000 0.441 50 I N 6.356 127.064 120.570 0.229 0.000 2.395 50 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 50 I C 0.913 177.126 176.117 0.160 0.000 1.023 50 I CA -0.046 61.395 61.300 0.235 0.000 1.350 50 I CB 1.295 39.462 38.000 0.280 0.000 1.409 50 I HN 0.624 nan 8.210 nan 0.000 0.507 51 I N 3.364 124.011 120.570 0.129 0.000 2.512 51 I HA -0.008 4.161 4.170 -0.001 0.000 0.247 51 I C 0.790 176.960 176.117 0.087 0.000 1.094 51 I CA 0.662 62.014 61.300 0.088 0.000 1.427 51 I CB 0.080 38.114 38.000 0.057 0.000 1.149 51 I HN 0.691 nan 8.210 nan 0.000 0.438 52 S N 0.173 115.928 115.700 0.092 0.000 2.540 52 S HA 0.786 5.255 4.470 -0.001 0.000 0.275 52 S C -0.373 174.283 174.600 0.094 0.000 1.123 52 S CA -0.068 58.182 58.200 0.085 0.000 0.907 52 S CB 2.050 65.284 63.200 0.057 0.000 1.081 52 S HN 0.677 nan 8.310 nan 0.000 0.476 53 G N 1.792 110.646 108.800 0.089 0.000 2.525 53 G HA2 0.146 4.106 3.960 -0.001 0.000 0.685 53 G HA3 0.146 4.106 3.960 -0.001 0.000 0.685 53 G C -1.720 173.225 174.900 0.075 0.000 1.290 53 G CA -0.989 44.154 45.100 0.072 0.000 0.915 53 G HN 0.849 nan 8.290 nan 0.000 0.548 54 K N -0.991 119.423 120.400 0.023 0.000 2.371 54 K HA 0.724 5.043 4.320 -0.001 0.000 0.251 54 K C -0.886 175.674 176.600 -0.067 0.000 0.934 54 K CA -0.909 55.367 56.287 -0.018 0.000 0.798 54 K CB 2.950 35.389 32.500 -0.102 0.000 1.204 54 K HN 0.494 nan 8.250 nan 0.000 0.427 55 V N 2.707 122.551 119.914 -0.117 0.000 2.531 55 V HA 0.277 4.397 4.120 -0.001 0.000 0.301 55 V C -0.723 175.202 176.094 -0.282 0.000 1.034 55 V CA -0.991 61.150 62.300 -0.265 0.000 0.865 55 V CB 1.718 33.242 31.823 -0.498 0.000 0.995 55 V HN 0.635 nan 8.190 nan 0.000 0.424 56 K N 4.926 125.166 120.400 -0.265 0.000 2.258 56 K HA 0.522 4.841 4.320 -0.001 0.000 0.284 56 K C -0.819 175.613 176.600 -0.279 0.000 1.051 56 K CA -0.407 55.748 56.287 -0.220 0.000 0.923 56 K CB 0.920 33.319 32.500 -0.167 0.000 1.046 56 K HN 0.414 nan 8.250 nan 0.000 0.474 57 I N 2.742 123.185 120.570 -0.213 0.000 2.339 57 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 57 I C 0.583 176.643 176.117 -0.095 0.000 0.994 57 I CA -0.276 60.917 61.300 -0.179 0.000 1.191 57 I CB 1.012 38.948 38.000 -0.107 0.000 1.343 57 I HN 0.703 nan 8.210 nan 0.000 0.458 58 G N 5.819 114.569 108.800 -0.084 0.000 2.642 58 G HA2 0.731 4.690 3.960 -0.001 0.000 0.293 58 G HA3 0.731 4.690 3.960 -0.001 0.000 0.293 58 G C -1.315 173.575 174.900 -0.016 0.000 1.341 58 G CA -0.774 44.297 45.100 -0.048 0.000 0.916 58 G HN 0.529 nan 8.290 nan 0.000 0.474 59 R N 0.194 120.691 120.500 -0.005 0.000 2.628 59 R HA 0.459 4.799 4.340 -0.001 0.000 0.288 59 R C -0.260 176.039 176.300 -0.001 0.000 0.980 59 R CA -0.830 55.275 56.100 0.009 0.000 0.891 59 R CB 1.668 31.981 30.300 0.021 0.000 1.188 59 R HN 0.546 nan 8.270 nan 0.000 0.450 60 R N 1.898 122.398 120.500 0.001 0.000 2.537 60 R HA 0.220 4.559 4.340 -0.001 0.000 0.280 60 R C -0.014 176.286 176.300 -0.001 0.000 1.058 60 R CA 0.110 56.207 56.100 -0.004 0.000 1.057 60 R CB 0.981 31.279 30.300 -0.003 0.000 0.973 60 R HN 0.623 nan 8.270 nan 0.000 0.438 61 A N 4.725 127.542 122.820 -0.005 0.000 2.346 61 A HA 0.216 4.535 4.320 -0.001 0.000 0.252 61 A C -1.479 176.104 177.584 -0.002 0.000 1.089 61 A CA -1.277 50.758 52.037 -0.003 0.000 0.797 61 A CB -0.059 18.938 19.000 -0.006 0.000 1.047 61 A HN 0.536 nan 8.150 nan 0.000 0.494 62 P HA -0.121 nan 4.420 nan 0.000 0.223 62 P C 0.149 177.447 177.300 -0.003 0.000 1.144 62 P CA 1.708 64.807 63.100 -0.001 0.000 0.783 62 P CB -0.045 31.654 31.700 -0.001 0.000 0.771 63 D N -2.995 117.402 120.400 -0.005 0.000 2.339 63 D HA 0.174 4.813 4.640 -0.001 0.000 0.217 63 D C 1.499 177.795 176.300 -0.007 0.000 1.050 63 D CA 0.619 54.616 54.000 -0.006 0.000 0.856 63 D CB -0.485 40.311 40.800 -0.007 0.000 0.922 63 D HN 0.180 nan 8.370 nan 0.000 0.518 64 G N 0.153 108.949 108.800 -0.007 0.000 2.284 64 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 64 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 64 G C 0.359 175.252 174.900 -0.011 0.000 1.009 64 G CA -0.319 44.777 45.100 -0.008 0.000 0.625 64 G HN 0.332 nan 8.290 nan 0.000 0.501 65 R N 1.669 122.162 120.500 -0.012 0.000 2.583 65 R HA 0.235 4.574 4.340 -0.001 0.000 0.274 65 R C 0.397 176.688 176.300 -0.016 0.000 0.998 65 R CA 0.178 56.270 56.100 -0.015 0.000 1.081 65 R CB 0.439 30.730 30.300 -0.014 0.000 0.940 65 R HN 0.543 nan 8.270 nan 0.000 0.413 66 E N 2.611 122.798 120.200 -0.021 0.000 2.324 66 E HA -0.063 4.286 4.350 -0.001 0.000 0.271 66 E C -0.618 175.966 176.600 -0.025 0.000 1.028 66 E CA 0.014 56.398 56.400 -0.026 0.000 0.890 66 E CB 0.555 30.234 29.700 -0.035 0.000 1.004 66 E HN 0.409 nan 8.360 nan 0.000 0.431 67 N N 4.963 123.649 118.700 -0.023 0.000 2.354 67 N HA 0.181 4.921 4.740 -0.001 0.000 0.287 67 N C -1.329 174.166 175.510 -0.024 0.000 1.016 67 N CA -0.674 52.364 53.050 -0.020 0.000 0.871 67 N CB 1.035 39.514 38.487 -0.012 0.000 1.299 67 N HN 0.337 nan 8.380 nan 0.000 0.482 68 L N 4.275 125.481 121.223 -0.029 0.000 2.331 68 L HA 0.278 4.617 4.340 -0.001 0.000 0.278 68 L C 0.595 177.452 176.870 -0.021 0.000 1.106 68 L CA 0.218 55.038 54.840 -0.034 0.000 0.824 68 L CB 0.918 42.951 42.059 -0.043 0.000 1.142 68 L HN 0.647 nan 8.230 nan 0.000 0.443 69 L N 2.177 123.389 121.223 -0.018 0.000 2.296 69 L HA 0.285 4.624 4.340 -0.001 0.000 0.193 69 L C 0.679 177.552 176.870 0.006 0.000 1.123 69 L CA 0.475 55.315 54.840 0.001 0.000 0.805 69 L CB -0.102 41.965 42.059 0.014 0.000 1.004 69 L HN 0.674 nan 8.230 nan 0.000 0.478 70 T N -0.844 113.711 114.554 0.001 0.000 2.900 70 T HA 0.493 4.842 4.350 -0.001 0.000 0.303 70 T C -1.557 173.141 174.700 -0.003 0.000 1.142 70 T CA -0.465 61.645 62.100 0.018 0.000 1.007 70 T CB 1.892 70.788 68.868 0.046 0.000 1.156 70 T HN 0.087 nan 8.240 nan 0.000 0.490 71 I N 4.766 125.353 120.570 0.028 0.000 2.404 71 I HA 0.639 4.808 4.170 -0.001 0.000 0.293 71 I C -1.047 175.143 176.117 0.123 0.000 0.992 71 I CA -1.065 60.242 61.300 0.012 0.000 1.149 71 I CB 1.098 39.078 38.000 -0.034 0.000 1.315 71 I HN 0.674 nan 8.210 nan 0.000 0.446 72 M N 6.687 126.340 119.600 0.090 0.000 2.393 72 M HA 0.544 5.023 4.480 -0.001 0.000 0.299 72 M C -0.149 176.290 176.300 0.233 0.000 1.103 72 M CA -0.583 54.842 55.300 0.208 0.000 0.910 72 M CB 1.911 34.604 32.600 0.155 0.000 1.659 72 M HN 0.679 nan 8.290 nan 0.000 0.445 73 G N 1.500 110.538 108.800 0.396 0.000 3.135 73 G HA2 0.747 4.706 3.960 -0.001 0.000 0.159 73 G HA3 0.747 4.706 3.960 -0.001 0.000 0.159 73 G C -3.085 171.972 174.900 0.261 0.000 1.244 73 G CA -1.259 44.062 45.100 0.370 0.000 0.965 73 G HN 0.335 nan 8.290 nan 0.000 0.599 74 P HA 0.088 nan 4.420 nan 0.000 0.268 74 P C 0.627 178.002 177.300 0.124 0.000 1.208 74 P CA 1.617 64.808 63.100 0.152 0.000 0.777 74 P CB 1.097 32.868 31.700 0.120 0.000 0.875 75 S N -1.155 114.614 115.700 0.115 0.000 3.017 75 S HA -0.227 4.242 4.470 -0.001 0.000 0.283 75 S C 0.198 174.868 174.600 0.117 0.000 1.304 75 S CA 1.236 59.498 58.200 0.103 0.000 1.224 75 S CB -2.383 60.858 63.200 0.069 0.000 1.480 75 S HN 0.490 nan 8.310 nan 0.000 0.698 76 D N 1.252 121.743 120.400 0.152 0.000 2.253 76 D HA 0.620 5.260 4.640 -0.001 0.000 0.249 76 D C 0.073 176.510 176.300 0.227 0.000 1.049 76 D CA -0.169 53.937 54.000 0.177 0.000 0.929 76 D CB 1.373 42.294 40.800 0.201 0.000 1.176 76 D HN 0.553 nan 8.370 nan 0.000 0.437 77 M N 2.418 122.146 119.600 0.214 0.000 2.393 77 M HA 0.510 4.989 4.480 -0.001 0.000 0.316 77 M C -1.781 174.699 176.300 0.299 0.000 1.087 77 M CA -0.728 54.683 55.300 0.185 0.000 0.937 77 M CB 1.413 34.065 32.600 0.087 0.000 1.668 77 M HN 0.372 nan 8.290 nan 0.000 0.438 78 F N 1.383 121.459 119.950 0.210 0.000 2.613 78 F HA 0.862 5.389 4.527 -0.001 0.000 0.310 78 F C 0.248 176.245 175.800 0.329 0.000 1.085 78 F CA -0.305 57.842 58.000 0.245 0.000 0.945 78 F CB 1.387 40.527 39.000 0.234 0.000 1.298 78 F HN 0.795 nan 8.300 nan 0.000 0.455 79 G N 1.646 110.701 108.800 0.425 0.000 2.142 79 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.225 79 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.225 79 G C 0.126 175.041 174.900 0.024 0.000 1.015 79 G CA 0.341 45.570 45.100 0.216 0.000 0.716 79 G HN 0.840 nan 8.290 nan 0.000 0.508 80 E N 0.030 120.279 120.200 0.082 0.000 2.112 80 E HA 0.168 4.518 4.350 -0.001 0.000 0.190 80 E C 2.595 179.241 176.600 0.076 0.000 0.979 80 E CA 0.858 57.299 56.400 0.069 0.000 0.814 80 E CB -0.148 29.675 29.700 0.205 0.000 0.762 80 E HN 0.537 nan 8.360 nan 0.000 0.460 81 L N 1.098 122.396 121.223 0.125 0.000 2.129 81 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 81 L C 2.058 178.942 176.870 0.023 0.000 1.087 81 L CA 1.118 56.039 54.840 0.135 0.000 0.757 81 L CB -0.475 41.643 42.059 0.098 0.000 0.896 81 L HN 0.127 nan 8.230 nan 0.000 0.434 82 S N -0.204 115.449 115.700 -0.077 0.000 2.447 82 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 82 S C 1.864 176.347 174.600 -0.196 0.000 1.006 82 S CA 1.003 59.121 58.200 -0.136 0.000 0.957 82 S CB -0.141 62.942 63.200 -0.194 0.000 0.773 82 S HN 0.369 nan 8.310 nan 0.000 0.507 83 I N -0.276 120.086 120.570 -0.346 0.000 2.480 83 I HA -0.022 4.147 4.170 -0.001 0.000 0.251 83 I C 1.502 177.307 176.117 -0.520 0.000 1.124 83 I CA 1.112 62.084 61.300 -0.546 0.000 1.444 83 I CB -0.170 37.283 38.000 -0.911 0.000 1.098 83 I HN 0.240 nan 8.210 nan 0.000 0.428 84 F N -0.235 119.696 119.950 -0.030 0.000 2.374 84 F HA 0.062 4.589 4.527 0.000 0.000 0.291 84 F C 1.040 176.831 175.800 -0.016 0.000 1.084 84 F CA 0.194 58.182 58.000 -0.020 0.000 1.413 84 F CB 0.105 39.096 39.000 -0.016 0.000 1.099 84 F HN -0.101 nan 8.300 nan 0.000 0.534 85 D N 0.996 121.477 120.400 0.135 0.000 2.551 85 D HA 0.267 4.907 4.640 -0.001 0.000 0.294 85 D C -2.656 173.654 176.300 0.016 0.000 1.201 85 D CA -2.511 51.531 54.000 0.070 0.000 0.941 85 D CB 0.281 41.125 40.800 0.074 0.000 0.995 85 D HN -0.096 nan 8.370 nan 0.000 0.502 86 P HA 0.387 nan 4.420 nan 0.000 0.266 86 P C 0.352 177.639 177.300 -0.022 0.000 1.193 86 P CA 0.231 63.309 63.100 -0.037 0.000 0.770 86 P CB 0.957 32.634 31.700 -0.038 0.000 0.836 87 G N 1.681 110.462 108.800 -0.032 0.000 2.350 87 G HA2 0.209 4.168 3.960 -0.001 0.000 0.276 87 G HA3 0.209 4.168 3.960 -0.001 0.000 0.276 87 G C -3.299 171.585 174.900 -0.027 0.000 1.313 87 G CA -0.838 44.250 45.100 -0.020 0.000 0.903 87 G HN 0.310 nan 8.290 nan 0.000 0.490 88 P HA 0.358 nan 4.420 nan 0.000 0.272 88 P C -0.328 176.962 177.300 -0.018 0.000 1.223 88 P CA -0.341 62.753 63.100 -0.010 0.000 0.784 88 P CB 0.368 32.071 31.700 0.005 0.000 0.923 89 R N 1.453 121.942 120.500 -0.019 0.000 2.449 89 R HA 0.099 4.439 4.340 -0.001 0.000 0.296 89 R C 0.899 177.228 176.300 0.049 0.000 1.047 89 R CA 0.397 56.488 56.100 -0.015 0.000 1.018 89 R CB -0.512 29.796 30.300 0.013 0.000 0.962 89 R HN 0.490 nan 8.270 nan 0.000 0.428 90 T N -0.142 114.448 114.554 0.059 0.000 3.085 90 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 90 T C 0.837 175.594 174.700 0.095 0.000 1.127 90 T CA 0.761 62.901 62.100 0.068 0.000 1.103 90 T CB 0.066 68.971 68.868 0.062 0.000 0.921 90 T HN 0.714 nan 8.240 nan 0.000 0.510 91 S N -0.289 115.506 115.700 0.157 0.000 2.705 91 S HA 0.695 5.164 4.470 -0.001 0.000 0.280 91 S C -1.142 173.595 174.600 0.227 0.000 1.174 91 S CA -0.969 57.328 58.200 0.161 0.000 0.823 91 S CB 1.979 65.273 63.200 0.157 0.000 1.162 91 S HN 0.002 nan 8.310 nan 0.000 0.487 92 S N 0.260 116.004 115.700 0.072 0.000 2.503 92 S HA 0.842 5.312 4.470 -0.001 0.000 0.301 92 S C -0.620 173.782 174.600 -0.330 0.000 1.087 92 S CA -0.624 57.534 58.200 -0.070 0.000 1.042 92 S CB 1.450 64.600 63.200 -0.084 0.000 1.043 92 S HN 1.200 nan 8.310 nan 0.000 0.489 93 A N 2.583 124.958 122.820 -0.741 0.000 2.291 93 A HA 0.707 5.027 4.320 -0.001 0.000 0.311 93 A C -0.260 176.937 177.584 -0.644 0.000 1.224 93 A CA -0.629 50.877 52.037 -0.885 0.000 0.821 93 A CB 0.398 18.495 19.000 -1.505 0.000 1.172 93 A HN 0.631 nan 8.150 nan 0.000 0.494 94 T N 1.811 116.087 114.554 -0.464 0.000 2.841 94 T HA 0.555 4.905 4.350 -0.001 0.000 0.283 94 T C 0.229 174.763 174.700 -0.278 0.000 1.000 94 T CA -0.359 61.543 62.100 -0.330 0.000 0.977 94 T CB 1.402 70.129 68.868 -0.235 0.000 0.979 94 T HN 0.801 nan 8.240 nan 0.000 0.446 95 T N 1.045 115.478 114.554 -0.201 0.000 2.737 95 T HA 0.397 4.747 4.350 -0.001 0.000 0.296 95 T C 1.485 176.134 174.700 -0.085 0.000 0.922 95 T CA -0.696 61.332 62.100 -0.121 0.000 1.079 95 T CB -0.090 68.759 68.868 -0.031 0.000 0.892 95 T HN 0.501 nan 8.240 nan 0.000 0.514 96 I N 2.315 122.832 120.570 -0.089 0.000 2.202 96 I HA -0.018 4.151 4.170 -0.001 0.000 0.242 96 I C 1.291 177.382 176.117 -0.043 0.000 1.091 96 I CA 0.720 61.977 61.300 -0.072 0.000 1.368 96 I CB -0.287 37.661 38.000 -0.086 0.000 1.058 96 I HN 0.657 nan 8.210 nan 0.000 0.410 97 T N -1.058 113.478 114.554 -0.029 0.000 2.858 97 T HA 0.223 4.573 4.350 -0.001 0.000 0.285 97 T C -0.324 174.386 174.700 0.018 0.000 1.052 97 T CA -0.781 61.314 62.100 -0.009 0.000 1.009 97 T CB 1.654 70.513 68.868 -0.014 0.000 1.241 97 T HN 0.018 nan 8.240 nan 0.000 0.542 98 E N 0.782 120.998 120.200 0.026 0.000 2.529 98 E HA 0.217 4.566 4.350 -0.001 0.000 0.259 98 E C -1.079 175.558 176.600 0.061 0.000 0.966 98 E CA 0.311 56.738 56.400 0.045 0.000 0.937 98 E CB 0.495 30.213 29.700 0.029 0.000 0.923 98 E HN 0.197 nan 8.360 nan 0.000 0.468 99 V N 4.239 124.212 119.914 0.099 0.000 2.656 99 V HA 0.342 4.462 4.120 -0.001 0.000 0.307 99 V C -0.336 175.826 176.094 0.113 0.000 1.051 99 V CA -0.774 61.605 62.300 0.133 0.000 0.893 99 V CB 2.022 33.964 31.823 0.198 0.000 0.999 99 V HN 0.531 nan 8.190 nan 0.000 0.426 100 R N 3.303 123.857 120.500 0.090 0.000 2.360 100 R HA 0.831 5.170 4.340 -0.001 0.000 0.318 100 R C -0.647 175.709 176.300 0.093 0.000 0.950 100 R CA 0.180 56.305 56.100 0.042 0.000 0.837 100 R CB 1.326 31.637 30.300 0.018 0.000 1.165 100 R HN 0.958 nan 8.270 nan 0.000 0.458 101 A N 2.891 125.768 122.820 0.095 0.000 2.532 101 A HA 0.782 5.102 4.320 -0.001 0.000 0.290 101 A C -1.439 176.213 177.584 0.113 0.000 1.143 101 A CA -0.704 51.434 52.037 0.168 0.000 0.728 101 A CB 1.839 21.043 19.000 0.339 0.000 1.317 101 A HN 0.421 nan 8.150 nan 0.000 0.414 102 V N 1.102 121.086 119.914 0.116 0.000 2.680 102 V HA 0.723 4.842 4.120 -0.001 0.000 0.309 102 V C 0.233 176.345 176.094 0.030 0.000 1.052 102 V CA -0.168 62.165 62.300 0.055 0.000 0.908 102 V CB 1.731 33.565 31.823 0.019 0.000 1.001 102 V HN 1.217 nan 8.190 nan 0.000 0.431 103 S N 3.949 119.624 115.700 -0.042 0.000 2.677 103 S HA 0.956 5.425 4.470 -0.001 0.000 0.304 103 S C -0.718 173.754 174.600 -0.213 0.000 1.108 103 S CA -0.783 57.279 58.200 -0.230 0.000 0.944 103 S CB 2.373 65.401 63.200 -0.285 0.000 1.127 103 S HN 0.746 nan 8.310 nan 0.000 0.511 104 M N 1.586 121.006 119.600 -0.300 0.000 2.534 104 M HA 0.381 4.861 4.480 -0.001 0.000 0.280 104 M C -2.293 173.866 176.300 -0.235 0.000 1.217 104 M CA -0.400 54.773 55.300 -0.213 0.000 0.893 104 M CB 2.074 34.563 32.600 -0.184 0.000 1.730 104 M HN 1.010 nan 8.290 nan 0.000 0.483 105 D N 2.173 122.474 120.400 -0.165 0.000 2.392 105 D HA 0.318 4.957 4.640 -0.001 0.000 0.246 105 D C 0.214 176.424 176.300 -0.150 0.000 1.013 105 D CA -0.671 53.235 54.000 -0.156 0.000 0.993 105 D CB 1.462 42.199 40.800 -0.105 0.000 1.219 105 D HN 0.741 nan 8.370 nan 0.000 0.538 106 R N -0.070 120.335 120.500 -0.158 0.000 2.083 106 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 106 R C 0.874 177.118 176.300 -0.093 0.000 1.137 106 R CA 1.729 57.733 56.100 -0.161 0.000 0.951 106 R CB -0.153 30.054 30.300 -0.155 0.000 0.851 106 R HN 0.455 nan 8.270 nan 0.000 0.434 107 D N -0.051 120.311 120.400 -0.064 0.000 2.178 107 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 107 D C 1.610 177.905 176.300 -0.009 0.000 0.974 107 D CA 1.329 55.311 54.000 -0.029 0.000 0.841 107 D CB -0.093 40.694 40.800 -0.022 0.000 0.953 107 D HN 0.396 nan 8.370 nan 0.000 0.478 108 A N 0.443 123.251 122.820 -0.019 0.000 1.930 108 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 108 A C 2.112 179.721 177.584 0.041 0.000 1.176 108 A CA 0.528 52.572 52.037 0.011 0.000 0.632 108 A CB -0.405 18.586 19.000 -0.016 0.000 0.819 108 A HN 0.193 nan 8.150 nan 0.000 0.445 109 L N -0.400 120.819 121.223 -0.008 0.000 2.095 109 L HA 0.066 4.406 4.340 -0.001 0.000 0.204 109 L C 2.379 179.296 176.870 0.080 0.000 1.080 109 L CA 1.809 56.658 54.840 0.014 0.000 0.759 109 L CB -0.462 41.548 42.059 -0.081 0.000 0.914 109 L HN 0.411 nan 8.230 nan 0.000 0.439 110 R N -1.212 119.310 120.500 0.038 0.000 2.152 110 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 110 R C 2.074 178.419 176.300 0.076 0.000 1.117 110 R CA 1.434 57.567 56.100 0.055 0.000 0.981 110 R CB -0.060 30.252 30.300 0.021 0.000 0.870 110 R HN 0.404 nan 8.270 nan 0.000 0.451 111 S N -0.482 115.271 115.700 0.088 0.000 2.371 111 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 111 S C 1.098 175.766 174.600 0.113 0.000 1.029 111 S CA 0.941 59.191 58.200 0.084 0.000 0.978 111 S CB -0.270 62.980 63.200 0.083 0.000 0.833 111 S HN 0.503 nan 8.310 nan 0.000 0.466 112 W N 1.908 123.210 121.300 0.003 0.000 2.467 112 W HA 0.152 4.811 4.660 -0.002 0.000 0.275 112 W C 1.653 178.180 176.519 0.014 0.000 1.239 112 W CA 0.545 57.897 57.345 0.012 0.000 1.266 112 W CB -0.184 29.286 29.460 0.017 0.000 1.112 112 W HN 0.235 nan 8.180 nan 0.000 0.576 113 I N -0.568 120.134 120.570 0.221 0.000 2.406 113 I HA -0.198 3.971 4.170 -0.001 0.000 0.249 113 I C 2.528 178.672 176.117 0.046 0.000 1.122 113 I CA 1.067 62.450 61.300 0.139 0.000 1.431 113 I CB -0.928 37.153 38.000 0.136 0.000 1.087 113 I HN -0.084 nan 8.210 nan 0.000 0.424 114 A N 0.729 123.565 122.820 0.026 0.000 1.940 114 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 114 A C 1.850 179.402 177.584 -0.054 0.000 1.176 114 A CA 2.276 54.308 52.037 -0.008 0.000 0.631 114 A CB -0.572 18.425 19.000 -0.006 0.000 0.814 114 A HN 0.330 nan 8.150 nan 0.000 0.446 115 D N -1.237 119.097 120.400 -0.111 0.000 2.162 115 D HA 0.066 4.705 4.640 -0.001 0.000 0.203 115 D C 0.816 176.994 176.300 -0.203 0.000 0.967 115 D CA 0.932 54.817 54.000 -0.191 0.000 0.840 115 D CB 0.082 40.686 40.800 -0.326 0.000 0.972 115 D HN 0.291 nan 8.370 nan 0.000 0.482 116 R N -0.060 120.321 120.500 -0.198 0.000 2.468 116 R HA 0.232 4.571 4.340 -0.001 0.000 0.302 116 R C -2.101 174.197 176.300 -0.003 0.000 1.041 116 R CA -1.200 54.824 56.100 -0.126 0.000 0.899 116 R CB 2.495 32.664 30.300 -0.217 0.000 1.167 116 R HN -0.057 nan 8.270 nan 0.000 0.483 117 P HA -0.132 nan 4.420 nan 0.000 0.242 117 P C 0.247 177.571 177.300 0.039 0.000 1.197 117 P CA 0.720 63.834 63.100 0.025 0.000 0.765 117 P CB 0.351 32.055 31.700 0.007 0.000 0.936 118 E N 0.986 121.216 120.200 0.049 0.000 2.110 118 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 118 E C 1.827 178.473 176.600 0.077 0.000 0.988 118 E CA 1.004 57.440 56.400 0.061 0.000 0.804 118 E CB -1.210 28.535 29.700 0.075 0.000 0.745 118 E HN 0.257 nan 8.360 nan 0.000 0.458 119 I N 1.555 122.197 120.570 0.120 0.000 2.394 119 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 119 I C 2.262 178.406 176.117 0.045 0.000 1.136 119 I CA 0.906 62.266 61.300 0.099 0.000 1.425 119 I CB -0.379 37.721 38.000 0.168 0.000 1.079 119 I HN -0.008 nan 8.210 nan 0.000 0.425 120 S N 0.493 116.221 115.700 0.047 0.000 2.402 120 S HA -0.263 4.206 4.470 -0.001 0.000 0.233 120 S C 1.993 176.579 174.600 -0.023 0.000 1.030 120 S CA 1.780 59.986 58.200 0.010 0.000 1.003 120 S CB -0.340 62.869 63.200 0.014 0.000 0.813 120 S HN 0.563 nan 8.310 nan 0.000 0.477 121 E N 0.536 120.731 120.200 -0.008 0.000 2.106 121 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 121 E C 1.986 178.569 176.600 -0.029 0.000 0.984 121 E CA 0.927 57.316 56.400 -0.017 0.000 0.806 121 E CB 0.020 29.720 29.700 -0.002 0.000 0.750 121 E HN 0.397 nan 8.360 nan 0.000 0.458 122 Q N 0.225 120.009 119.800 -0.026 0.000 2.137 122 Q HA -0.015 4.325 4.340 -0.001 0.000 0.198 122 Q C 2.174 178.133 176.000 -0.068 0.000 0.960 122 Q CA 0.873 56.649 55.803 -0.045 0.000 0.847 122 Q CB -0.033 28.670 28.738 -0.060 0.000 0.915 122 Q HN 0.304 nan 8.270 nan 0.000 0.448 123 L N -0.299 120.881 121.223 -0.072 0.000 2.046 123 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 123 L C 2.040 178.808 176.870 -0.170 0.000 1.077 123 L CA 1.008 55.786 54.840 -0.103 0.000 0.747 123 L CB -0.385 41.620 42.059 -0.090 0.000 0.896 123 L HN 0.260 nan 8.230 nan 0.000 0.432 124 L N -0.760 120.369 121.223 -0.155 0.000 2.141 124 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 124 L C 2.822 179.633 176.870 -0.099 0.000 1.094 124 L CA 0.982 55.732 54.840 -0.150 0.000 0.763 124 L CB -0.484 41.507 42.059 -0.113 0.000 0.908 124 L HN 0.244 nan 8.230 nan 0.000 0.437 125 R N 0.015 120.472 120.500 -0.071 0.000 2.073 125 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 125 R C 2.193 178.468 176.300 -0.042 0.000 1.134 125 R CA 1.689 57.761 56.100 -0.047 0.000 0.952 125 R CB -0.188 30.092 30.300 -0.034 0.000 0.850 125 R HN 0.175 nan 8.270 nan 0.000 0.433 126 V N 1.433 121.318 119.914 -0.049 0.000 2.295 126 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 126 V C 2.447 178.526 176.094 -0.024 0.000 1.049 126 V CA 1.631 63.915 62.300 -0.027 0.000 1.024 126 V CB -0.410 31.401 31.823 -0.019 0.000 0.648 126 V HN 0.335 nan 8.190 nan 0.000 0.447 127 L N 0.050 121.236 121.223 -0.063 0.000 2.027 127 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 127 L C 2.763 179.610 176.870 -0.039 0.000 1.074 127 L CA 1.644 56.447 54.840 -0.061 0.000 0.745 127 L CB -0.820 41.154 42.059 -0.142 0.000 0.898 127 L HN 0.364 nan 8.230 nan 0.000 0.433 128 A N -0.019 122.771 122.820 -0.050 0.000 1.978 128 A HA -0.273 4.047 4.320 -0.001 0.000 0.220 128 A C 2.358 179.933 177.584 -0.015 0.000 1.170 128 A CA 2.047 54.064 52.037 -0.032 0.000 0.636 128 A CB -0.544 18.434 19.000 -0.036 0.000 0.810 128 A HN 0.364 nan 8.150 nan 0.000 0.448 129 R N -0.778 119.715 120.500 -0.011 0.000 2.075 129 R HA 0.036 4.375 4.340 -0.001 0.000 0.226 129 R C 2.370 178.677 176.300 0.012 0.000 1.114 129 R CA 0.999 57.099 56.100 0.001 0.000 0.972 129 R CB -0.237 30.064 30.300 0.001 0.000 0.869 129 R HN 0.476 nan 8.270 nan 0.000 0.437 130 R N 0.070 120.581 120.500 0.018 0.000 2.091 130 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 130 R C 2.146 178.463 176.300 0.027 0.000 1.136 130 R CA 1.449 57.568 56.100 0.032 0.000 0.959 130 R CB -0.514 29.813 30.300 0.045 0.000 0.856 130 R HN 0.182 nan 8.270 nan 0.000 0.437 131 L N 1.246 122.478 121.223 0.017 0.000 2.079 131 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 131 L C 2.386 179.266 176.870 0.016 0.000 1.081 131 L CA 1.722 56.571 54.840 0.015 0.000 0.752 131 L CB -0.498 41.563 42.059 0.003 0.000 0.896 131 L HN 0.050 nan 8.230 nan 0.000 0.433 132 R N -0.843 119.665 120.500 0.013 0.000 2.075 132 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 132 R C 2.401 178.713 176.300 0.020 0.000 1.126 132 R CA 1.279 57.387 56.100 0.013 0.000 0.963 132 R CB -0.088 30.217 30.300 0.008 0.000 0.858 132 R HN 0.334 nan 8.270 nan 0.000 0.435 133 R N -0.780 119.733 120.500 0.023 0.000 2.096 133 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 133 R C 2.126 178.445 176.300 0.032 0.000 1.127 133 R CA 1.909 58.026 56.100 0.028 0.000 0.968 133 R CB -0.256 30.062 30.300 0.030 0.000 0.861 133 R HN 0.232 nan 8.270 nan 0.000 0.440 134 T N 0.978 115.551 114.554 0.033 0.000 2.867 134 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 134 T C 1.361 176.082 174.700 0.035 0.000 1.057 134 T CA 1.048 63.168 62.100 0.034 0.000 1.136 134 T CB -0.161 68.727 68.868 0.034 0.000 0.874 134 T HN 0.224 nan 8.240 nan 0.000 0.466 135 N N 1.652 120.372 118.700 0.033 0.000 2.270 135 N HA -0.008 4.731 4.740 -0.001 0.000 0.181 135 N C 1.746 177.285 175.510 0.047 0.000 1.016 135 N CA 0.643 53.716 53.050 0.038 0.000 0.870 135 N CB -0.388 38.118 38.487 0.031 0.000 0.979 135 N HN 0.326 nan 8.380 nan 0.000 0.431 136 N N 1.288 120.013 118.700 0.042 0.000 2.188 136 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 136 N C 1.180 176.724 175.510 0.057 0.000 1.018 136 N CA 0.670 53.749 53.050 0.047 0.000 0.858 136 N CB -0.411 38.097 38.487 0.035 0.000 0.989 136 N HN 0.266 nan 8.380 nan 0.000 0.426 137 N N 1.240 119.969 118.700 0.047 0.000 2.120 137 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 137 N C 1.938 177.476 175.510 0.047 0.000 1.024 137 N CA 0.434 53.511 53.050 0.045 0.000 0.852 137 N CB -0.478 38.031 38.487 0.037 0.000 1.003 137 N HN 0.251 nan 8.380 nan 0.000 0.424 138 L N 0.600 121.852 121.223 0.048 0.000 2.042 138 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 138 L C 2.312 179.225 176.870 0.071 0.000 1.076 138 L CA 1.262 56.129 54.840 0.045 0.000 0.749 138 L CB -0.405 41.681 42.059 0.045 0.000 0.893 138 L HN 0.145 nan 8.230 nan 0.000 0.432 139 A N -0.583 122.310 122.820 0.123 0.000 1.929 139 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 139 A C 1.895 179.629 177.584 0.250 0.000 1.176 139 A CA 1.642 53.829 52.037 0.250 0.000 0.628 139 A CB -0.383 18.748 19.000 0.218 0.000 0.816 139 A HN 0.334 nan 8.150 nan 0.000 0.444 140 D N -0.276 120.209 120.400 0.140 0.000 2.117 140 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 140 D C 1.740 178.080 176.300 0.066 0.000 0.982 140 D CA 0.916 54.983 54.000 0.112 0.000 0.828 140 D CB -0.411 40.435 40.800 0.077 0.000 0.967 140 D HN 0.292 nan 8.370 nan 0.000 0.464 141 L N 0.387 121.629 121.223 0.032 0.000 2.187 141 L HA -0.093 4.246 4.340 -0.001 0.000 0.213 141 L C 1.964 178.793 176.870 -0.068 0.000 1.100 141 L CA 1.242 56.077 54.840 -0.009 0.000 0.765 141 L CB -0.054 41.997 42.059 -0.013 0.000 0.904 141 L HN 0.040 nan 8.230 nan 0.000 0.437 142 I N -3.381 117.108 120.570 -0.135 0.000 3.616 142 I HA -0.058 4.111 4.170 -0.001 0.000 0.296 142 I C 1.110 176.928 176.117 -0.498 0.000 1.226 142 I CA 0.347 61.416 61.300 -0.385 0.000 1.394 142 I CB 0.234 37.861 38.000 -0.622 0.000 1.171 142 I HN 0.026 nan 8.210 nan 0.000 0.442 143 F N 0.005 119.965 119.950 0.017 0.000 2.724 143 F HA 0.199 4.726 4.527 -0.001 0.000 0.306 143 F C 0.674 176.488 175.800 0.023 0.000 1.100 143 F CA 0.074 58.084 58.000 0.018 0.000 1.255 143 F CB 0.504 39.513 39.000 0.015 0.000 1.072 143 F HN -0.226 nan 8.300 nan 0.000 0.589 144 T N 1.673 116.319 114.554 0.153 0.000 2.797 144 T HA 0.215 4.564 4.350 -0.001 0.000 0.279 144 T C -0.442 174.303 174.700 0.075 0.000 0.991 144 T CA -0.877 61.291 62.100 0.113 0.000 0.979 144 T CB 1.233 70.164 68.868 0.105 0.000 0.943 144 T HN 0.033 nan 8.240 nan 0.000 0.444 145 D N 2.293 122.739 120.400 0.078 0.000 2.369 145 D HA 0.055 4.694 4.640 -0.001 0.000 0.241 145 D C 1.416 177.756 176.300 0.067 0.000 1.271 145 D CA -0.633 53.404 54.000 0.062 0.000 0.942 145 D CB 0.408 41.247 40.800 0.065 0.000 1.129 145 D HN 0.179 nan 8.370 nan 0.000 0.476 146 V N 0.627 120.571 119.914 0.050 0.000 2.295 146 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 146 V C -0.744 175.400 176.094 0.084 0.000 1.049 146 V CA 1.921 64.249 62.300 0.048 0.000 1.024 146 V CB -1.654 30.179 31.823 0.017 0.000 0.648 146 V HN 0.565 nan 8.190 nan 0.000 0.447 147 P HA -0.095 nan 4.420 nan 0.000 0.217 147 P C 1.763 179.262 177.300 0.332 0.000 1.150 147 P CA 1.831 65.050 63.100 0.197 0.000 0.832 147 P CB -0.346 31.443 31.700 0.148 0.000 0.787 148 G N 0.073 109.004 108.800 0.218 0.000 2.446 148 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 148 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 148 G C 1.712 176.696 174.900 0.142 0.000 1.168 148 G CA 0.607 45.812 45.100 0.175 0.000 0.771 148 G HN 0.215 nan 8.290 nan 0.000 0.551 149 R N -0.440 120.133 120.500 0.122 0.000 2.092 149 R HA 0.017 4.356 4.340 -0.001 0.000 0.231 149 R C 2.726 179.091 176.300 0.108 0.000 1.119 149 R CA 0.963 57.120 56.100 0.095 0.000 0.970 149 R CB -0.449 29.894 30.300 0.071 0.000 0.864 149 R HN 0.296 nan 8.270 nan 0.000 0.440 150 V N 0.974 120.982 119.914 0.157 0.000 2.287 150 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 150 V C 2.427 178.643 176.094 0.203 0.000 1.053 150 V CA 2.073 64.490 62.300 0.195 0.000 1.027 150 V CB -0.695 31.292 31.823 0.274 0.000 0.646 150 V HN 0.424 nan 8.190 nan 0.000 0.447 151 A N -0.524 122.424 122.820 0.214 0.000 1.902 151 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 151 A C 2.330 179.917 177.584 0.005 0.000 1.181 151 A CA 2.201 54.242 52.037 0.007 0.000 0.623 151 A CB -0.497 18.437 19.000 -0.109 0.000 0.818 151 A HN 0.521 nan 8.150 nan 0.000 0.443 152 K N -1.037 119.386 120.400 0.039 0.000 2.147 152 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 152 K C 2.281 178.899 176.600 0.030 0.000 1.049 152 K CA 1.618 57.920 56.287 0.026 0.000 0.936 152 K CB -0.084 32.439 32.500 0.039 0.000 0.722 152 K HN 0.463 nan 8.250 nan 0.000 0.446 153 Q N 0.815 120.641 119.800 0.043 0.000 2.046 153 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 153 Q C 1.857 177.879 176.000 0.038 0.000 0.975 153 Q CA 1.439 57.264 55.803 0.038 0.000 0.836 153 Q CB -0.111 28.645 28.738 0.031 0.000 0.896 153 Q HN 0.335 nan 8.270 nan 0.000 0.428 154 L N -0.312 120.935 121.223 0.040 0.000 2.083 154 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 154 L C 2.258 179.156 176.870 0.045 0.000 1.083 154 L CA 0.966 55.835 54.840 0.050 0.000 0.752 154 L CB -0.454 41.636 42.059 0.051 0.000 0.899 154 L HN 0.279 nan 8.230 nan 0.000 0.433 155 L N -0.952 120.280 121.223 0.015 0.000 2.141 155 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 155 L C 2.560 179.439 176.870 0.016 0.000 1.094 155 L CA 1.076 55.916 54.840 0.001 0.000 0.763 155 L CB -0.338 41.705 42.059 -0.027 0.000 0.908 155 L HN 0.346 nan 8.230 nan 0.000 0.437 156 Q N -0.342 119.475 119.800 0.029 0.000 2.187 156 Q HA -0.089 4.250 4.340 -0.001 0.000 0.199 156 Q C 2.301 178.338 176.000 0.062 0.000 0.957 156 Q CA 0.927 56.749 55.803 0.032 0.000 0.857 156 Q CB 0.078 28.838 28.738 0.036 0.000 0.929 156 Q HN 0.489 nan 8.270 nan 0.000 0.453 157 L N -0.108 121.186 121.223 0.118 0.000 2.217 157 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 157 L C 2.312 179.320 176.870 0.230 0.000 1.107 157 L CA 0.750 55.742 54.840 0.254 0.000 0.783 157 L CB -0.316 41.892 42.059 0.248 0.000 0.919 157 L HN 0.182 nan 8.230 nan 0.000 0.442 158 A N -0.611 122.282 122.820 0.122 0.000 2.014 158 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 158 A C 2.190 179.785 177.584 0.019 0.000 1.163 158 A CA 0.979 53.066 52.037 0.083 0.000 0.652 158 A CB -0.268 18.762 19.000 0.051 0.000 0.808 158 A HN 0.446 nan 8.150 nan 0.000 0.449 159 Q N -0.781 119.008 119.800 -0.017 0.000 2.224 159 Q HA -0.101 4.238 4.340 -0.001 0.000 0.203 159 Q C 1.993 177.908 176.000 -0.142 0.000 0.970 159 Q CA 1.392 57.158 55.803 -0.062 0.000 0.865 159 Q CB -0.020 28.686 28.738 -0.055 0.000 0.922 159 Q HN 0.661 nan 8.270 nan 0.000 0.445 160 R N -1.409 118.932 120.500 -0.264 0.000 2.221 160 R HA 0.139 4.478 4.340 -0.001 0.000 0.195 160 R C 0.401 176.259 176.300 -0.736 0.000 0.956 160 R CA 0.378 56.107 56.100 -0.619 0.000 1.064 160 R CB 0.601 30.285 30.300 -1.028 0.000 1.049 160 R HN 0.109 nan 8.270 nan 0.000 0.534 161 F N 0.036 120.008 119.950 0.036 0.000 2.814 161 F HA 0.403 4.929 4.527 -0.000 0.000 0.326 161 F C 0.672 176.489 175.800 0.027 0.000 1.159 161 F CA -0.815 57.206 58.000 0.035 0.000 1.234 161 F CB 1.294 40.324 39.000 0.050 0.000 1.016 161 F HN -0.097 nan 8.300 nan 0.000 0.510 162 G N 1.068 109.935 108.800 0.111 0.000 2.322 162 G HA2 0.504 4.463 3.960 -0.001 0.000 0.309 162 G HA3 0.504 4.463 3.960 -0.001 0.000 0.309 162 G C -0.424 174.505 174.900 0.048 0.000 1.121 162 G CA -0.408 44.740 45.100 0.080 0.000 0.886 162 G HN 0.075 nan 8.290 nan 0.000 0.447 163 T N -0.216 114.366 114.554 0.047 0.000 2.841 163 T HA 0.534 4.883 4.350 -0.001 0.000 0.283 163 T C -0.247 174.465 174.700 0.022 0.000 1.000 163 T CA -0.855 61.263 62.100 0.030 0.000 0.977 163 T CB 2.210 71.097 68.868 0.031 0.000 0.979 163 T HN 0.434 nan 8.240 nan 0.000 0.446 164 Q N 1.194 121.002 119.800 0.014 0.000 2.332 164 Q HA 0.300 4.639 4.340 -0.001 0.000 0.263 164 Q C -0.385 175.621 176.000 0.010 0.000 0.979 164 Q CA 0.281 56.090 55.803 0.010 0.000 0.885 164 Q CB 0.644 29.385 28.738 0.005 0.000 1.218 164 Q HN 0.853 nan 8.270 nan 0.000 0.405 165 E N 3.290 123.496 120.200 0.010 0.000 2.761 165 E HA 0.430 4.779 4.350 -0.001 0.000 0.266 165 E C -0.052 176.553 176.600 0.009 0.000 1.097 165 E CA 0.204 56.610 56.400 0.009 0.000 0.773 165 E CB -0.282 29.424 29.700 0.010 0.000 1.453 165 E HN 0.884 nan 8.360 nan 0.000 0.388 166 G N 2.685 111.489 108.800 0.007 0.000 2.609 166 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.288 166 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.288 166 G C 0.822 175.726 174.900 0.007 0.000 1.211 166 G CA 0.146 45.250 45.100 0.007 0.000 0.963 166 G HN 0.762 nan 8.290 nan 0.000 0.541 167 G N 0.563 109.368 108.800 0.009 0.000 2.595 167 G HA2 0.613 4.573 3.960 -0.001 0.000 0.213 167 G HA3 0.613 4.573 3.960 -0.001 0.000 0.213 167 G C 0.677 175.581 174.900 0.007 0.000 1.141 167 G CA 1.666 46.770 45.100 0.007 0.000 0.806 167 G HN 1.898 nan 8.290 nan 0.000 0.530 168 A N 0.475 123.302 122.820 0.012 0.000 2.330 168 A HA 0.685 5.005 4.320 -0.001 0.000 0.327 168 A C -0.193 177.399 177.584 0.014 0.000 1.155 168 A CA -0.753 51.293 52.037 0.014 0.000 0.803 168 A CB 0.779 19.793 19.000 0.023 0.000 1.208 168 A HN 0.643 nan 8.150 nan 0.000 0.477 169 L N 0.627 121.858 121.223 0.013 0.000 2.313 169 L HA 0.620 4.959 4.340 -0.001 0.000 0.282 169 L C 0.422 177.309 176.870 0.027 0.000 1.092 169 L CA -0.680 54.170 54.840 0.018 0.000 0.831 169 L CB 0.410 42.478 42.059 0.016 0.000 1.159 169 L HN 0.777 nan 8.230 nan 0.000 0.442 170 R N 3.670 124.185 120.500 0.026 0.000 2.248 170 R HA 0.438 4.777 4.340 -0.001 0.000 0.328 170 R C -1.272 175.052 176.300 0.039 0.000 1.067 170 R CA -0.473 55.642 56.100 0.024 0.000 0.924 170 R CB 0.958 31.264 30.300 0.010 0.000 1.013 170 R HN 0.698 nan 8.270 nan 0.000 0.454 171 V N 5.340 125.285 119.914 0.051 0.000 2.294 171 V HA 0.182 4.302 4.120 -0.001 0.000 0.272 171 V C -0.123 175.979 176.094 0.014 0.000 1.027 171 V CA -0.583 61.775 62.300 0.096 0.000 0.823 171 V CB 1.260 33.179 31.823 0.160 0.000 1.030 171 V HN 0.832 nan 8.190 nan 0.000 0.457 172 T N 4.569 119.112 114.554 -0.017 0.000 2.780 172 T HA 0.350 4.699 4.350 -0.001 0.000 0.294 172 T C 0.696 175.279 174.700 -0.196 0.000 0.949 172 T CA -0.029 61.967 62.100 -0.174 0.000 1.074 172 T CB 0.554 69.358 68.868 -0.106 0.000 0.910 172 T HN 0.993 nan 8.240 nan 0.000 0.501 173 H N -0.356 118.631 119.070 -0.138 0.000 3.583 173 H HA 0.301 4.856 4.556 -0.001 0.000 0.251 173 H C -0.054 175.138 175.328 -0.227 0.000 1.060 173 H CA -0.431 55.453 56.048 -0.274 0.000 1.159 173 H CB 0.014 29.673 29.762 -0.172 0.000 1.496 173 H HN 0.544 nan 8.280 nan 0.000 0.540 174 D N 1.004 121.331 120.400 -0.121 0.000 2.699 174 D HA -0.150 4.489 4.640 -0.001 0.000 0.239 174 D C -0.695 175.665 176.300 0.100 0.000 1.136 174 D CA 0.720 54.702 54.000 -0.030 0.000 0.668 174 D CB -1.242 39.508 40.800 -0.083 0.000 1.060 174 D HN 0.448 nan 8.370 nan 0.000 0.429 175 L N -0.045 121.384 121.223 0.342 0.000 2.354 175 L HA 0.403 4.742 4.340 -0.001 0.000 0.269 175 L C 0.930 177.861 176.870 0.101 0.000 1.005 175 L CA -0.725 54.193 54.840 0.130 0.000 0.819 175 L CB 2.060 44.091 42.059 -0.047 0.000 1.311 175 L HN -0.173 nan 8.230 nan 0.000 0.423 176 T N -0.474 114.094 114.554 0.023 0.000 2.882 176 T HA 0.103 4.452 4.350 -0.001 0.000 0.287 176 T C 0.873 175.572 174.700 -0.001 0.000 1.014 176 T CA -0.561 61.548 62.100 0.016 0.000 1.049 176 T CB 1.306 70.172 68.868 -0.004 0.000 1.001 176 T HN 0.554 nan 8.240 nan 0.000 0.525 177 Q N 0.282 120.086 119.800 0.006 0.000 2.364 177 Q HA -0.140 4.200 4.340 -0.001 0.000 0.207 177 Q C 2.160 178.151 176.000 -0.016 0.000 0.970 177 Q CA 1.138 56.939 55.803 -0.004 0.000 0.888 177 Q CB 0.013 28.752 28.738 0.002 0.000 0.951 177 Q HN 0.833 nan 8.270 nan 0.000 0.469 178 E N 0.503 120.693 120.200 -0.017 0.000 2.122 178 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 178 E C 1.365 177.949 176.600 -0.027 0.000 0.977 178 E CA 0.501 56.889 56.400 -0.020 0.000 0.820 178 E CB -0.109 29.579 29.700 -0.019 0.000 0.770 178 E HN 0.318 nan 8.360 nan 0.000 0.462 179 E N 1.059 121.239 120.200 -0.032 0.000 2.150 179 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 179 E C 2.174 178.742 176.600 -0.053 0.000 0.985 179 E CA 1.027 57.401 56.400 -0.043 0.000 0.814 179 E CB -0.144 29.528 29.700 -0.047 0.000 0.752 179 E HN 0.383 nan 8.360 nan 0.000 0.466 180 I N 1.202 121.734 120.570 -0.063 0.000 2.252 180 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 180 I C 2.560 178.656 176.117 -0.034 0.000 1.102 180 I CA 0.865 62.123 61.300 -0.069 0.000 1.385 180 I CB -0.328 37.626 38.000 -0.078 0.000 1.064 180 I HN 0.050 nan 8.210 nan 0.000 0.414 181 A N 0.237 123.042 122.820 -0.025 0.000 2.019 181 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 181 A C 2.252 179.827 177.584 -0.014 0.000 1.164 181 A CA 1.493 53.521 52.037 -0.015 0.000 0.644 181 A CB -0.473 18.517 19.000 -0.016 0.000 0.805 181 A HN 0.499 nan 8.150 nan 0.000 0.449 182 Q N -0.574 119.214 119.800 -0.020 0.000 2.137 182 Q HA 0.050 4.390 4.340 -0.001 0.000 0.198 182 Q C 2.010 178.002 176.000 -0.014 0.000 0.960 182 Q CA 0.995 56.787 55.803 -0.018 0.000 0.847 182 Q CB -0.243 28.481 28.738 -0.023 0.000 0.915 182 Q HN 0.661 nan 8.270 nan 0.000 0.448 183 L N -0.015 121.198 121.223 -0.018 0.000 2.042 183 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 183 L C 2.266 179.137 176.870 0.002 0.000 1.076 183 L CA 0.927 55.761 54.840 -0.010 0.000 0.749 183 L CB -0.420 41.627 42.059 -0.019 0.000 0.893 183 L HN 0.108 nan 8.230 nan 0.000 0.432 184 V N -0.402 119.514 119.914 0.004 0.000 2.548 184 V HA -0.006 4.113 4.120 -0.001 0.000 0.249 184 V C 1.501 177.601 176.094 0.011 0.000 1.055 184 V CA 1.252 63.561 62.300 0.015 0.000 1.065 184 V CB -0.703 31.134 31.823 0.022 0.000 0.681 184 V HN 0.733 nan 8.190 nan 0.000 0.462 185 G N -0.024 108.778 108.800 0.003 0.000 2.204 185 G HA2 0.049 4.008 3.960 -0.001 0.000 0.244 185 G HA3 0.049 4.008 3.960 -0.001 0.000 0.244 185 G C -0.065 174.833 174.900 -0.002 0.000 1.062 185 G CA 0.361 45.461 45.100 -0.000 0.000 0.798 185 G HN 1.143 nan 8.290 nan 0.000 0.496 186 A N -0.934 121.885 122.820 -0.003 0.000 2.485 186 A HA 0.939 5.259 4.320 -0.001 0.000 0.292 186 A C 0.513 178.091 177.584 -0.010 0.000 1.147 186 A CA 0.553 52.587 52.037 -0.005 0.000 0.750 186 A CB 1.175 20.174 19.000 -0.001 0.000 1.331 186 A HN 1.754 nan 8.150 nan 0.000 0.419 187 S N -0.861 114.831 115.700 -0.012 0.000 2.568 187 S HA 0.079 4.549 4.470 -0.001 0.000 0.282 187 S C 1.518 176.108 174.600 -0.017 0.000 1.338 187 S CA 0.364 58.555 58.200 -0.015 0.000 1.045 187 S CB 0.285 63.475 63.200 -0.016 0.000 0.873 187 S HN 0.678 nan 8.310 nan 0.000 0.516 188 R N 2.880 123.370 120.500 -0.017 0.000 2.148 188 R HA -0.031 4.309 4.340 -0.001 0.000 0.227 188 R C 1.463 177.749 176.300 -0.023 0.000 1.103 188 R CA 1.053 57.141 56.100 -0.019 0.000 0.983 188 R CB -0.361 29.928 30.300 -0.017 0.000 0.874 188 R HN 0.571 nan 8.270 nan 0.000 0.451 189 E N 1.323 121.509 120.200 -0.022 0.000 2.031 189 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 189 E C 2.259 178.839 176.600 -0.034 0.000 0.994 189 E CA 2.196 58.581 56.400 -0.026 0.000 0.800 189 E CB -0.396 29.290 29.700 -0.023 0.000 0.752 189 E HN 0.579 nan 8.360 nan 0.000 0.447 190 T N -0.752 113.783 114.554 -0.032 0.000 2.867 190 T HA -0.052 4.297 4.350 -0.001 0.000 0.268 190 T C 2.210 176.880 174.700 -0.050 0.000 1.057 190 T CA 1.018 63.095 62.100 -0.038 0.000 1.136 190 T CB -0.533 68.318 68.868 -0.027 0.000 0.874 190 T HN -0.072 nan 8.240 nan 0.000 0.466 191 V N 2.762 122.654 119.914 -0.038 0.000 2.358 191 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 191 V C 2.480 178.539 176.094 -0.059 0.000 1.047 191 V CA 1.996 64.274 62.300 -0.036 0.000 1.035 191 V CB -0.938 30.875 31.823 -0.017 0.000 0.658 191 V HN 0.576 nan 8.190 nan 0.000 0.452 192 N N -0.193 118.476 118.700 -0.052 0.000 2.166 192 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 192 N C 1.827 177.285 175.510 -0.087 0.000 1.019 192 N CA 1.086 54.102 53.050 -0.057 0.000 0.856 192 N CB -0.150 38.314 38.487 -0.038 0.000 0.993 192 N HN 0.471 nan 8.380 nan 0.000 0.426 193 K N 0.685 121.030 120.400 -0.092 0.000 2.097 193 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 193 K C 2.126 178.601 176.600 -0.209 0.000 1.049 193 K CA 1.120 57.340 56.287 -0.113 0.000 0.933 193 K CB -0.063 32.383 32.500 -0.090 0.000 0.717 193 K HN 0.168 nan 8.250 nan 0.000 0.442 194 A N 1.317 123.982 122.820 -0.258 0.000 1.897 194 A HA -0.086 4.233 4.320 -0.001 0.000 0.215 194 A C 2.111 179.233 177.584 -0.771 0.000 1.181 194 A CA 1.036 52.765 52.037 -0.514 0.000 0.620 194 A CB -0.535 18.261 19.000 -0.339 0.000 0.821 194 A HN 0.124 nan 8.150 nan 0.000 0.443 195 L N -0.685 120.335 121.223 -0.338 0.000 2.017 195 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 195 L C 3.126 179.898 176.870 -0.163 0.000 1.073 195 L CA 1.188 55.941 54.840 -0.144 0.000 0.745 195 L CB -0.558 41.490 42.059 -0.017 0.000 0.894 195 L HN 0.437 nan 8.230 nan 0.000 0.432 196 A N -0.298 122.415 122.820 -0.178 0.000 1.933 196 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 196 A C 1.943 179.417 177.584 -0.185 0.000 1.175 196 A CA 2.110 54.032 52.037 -0.191 0.000 0.628 196 A CB -0.650 18.296 19.000 -0.090 0.000 0.814 196 A HN 0.450 nan 8.150 nan 0.000 0.444 197 D N -0.955 119.304 120.400 -0.234 0.000 2.123 197 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 197 D C 1.638 177.778 176.300 -0.266 0.000 0.992 197 D CA 1.419 55.267 54.000 -0.253 0.000 0.833 197 D CB -0.318 40.238 40.800 -0.405 0.000 0.954 197 D HN 0.566 nan 8.370 nan 0.000 0.455 198 F N 0.227 120.058 119.950 -0.198 0.000 2.186 198 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 198 F C 2.572 178.277 175.800 -0.158 0.000 1.090 198 F CA 0.440 58.308 58.000 -0.220 0.000 1.307 198 F CB -0.198 38.836 39.000 0.058 0.000 1.019 198 F HN -0.004 nan 8.300 nan 0.000 0.489 199 A N -0.243 122.594 122.820 0.028 0.000 1.902 199 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 199 A C 1.830 179.347 177.584 -0.112 0.000 1.181 199 A CA 1.490 53.490 52.037 -0.063 0.000 0.623 199 A CB -1.025 17.867 19.000 -0.180 0.000 0.818 199 A HN 0.367 nan 8.150 nan 0.000 0.443 200 H N -0.570 118.465 119.070 -0.058 0.000 2.491 200 H HA 0.031 4.586 4.556 -0.001 0.000 0.290 200 H C 1.859 177.127 175.328 -0.100 0.000 1.050 200 H CA 1.168 57.172 56.048 -0.074 0.000 1.309 200 H CB -0.025 29.680 29.762 -0.094 0.000 1.392 200 H HN 0.457 nan 8.280 nan 0.000 0.554 201 R N -0.413 120.033 120.500 -0.091 0.000 2.276 201 R HA 0.051 4.390 4.340 -0.001 0.000 0.196 201 R C 1.116 177.407 176.300 -0.015 0.000 0.961 201 R CA 0.568 56.540 56.100 -0.214 0.000 1.024 201 R CB 0.603 30.430 30.300 -0.789 0.000 0.940 201 R HN 0.413 nan 8.270 nan 0.000 0.480 202 G N -0.009 108.833 108.800 0.069 0.000 2.157 202 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 202 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 202 G C 0.409 175.497 174.900 0.313 0.000 0.979 202 G CA 0.182 45.384 45.100 0.170 0.000 0.650 202 G HN 0.269 nan 8.290 nan 0.000 0.529 203 W N 0.631 121.966 121.300 0.058 0.000 2.379 203 W HA 0.339 4.998 4.660 -0.000 0.000 0.307 203 W C 1.925 178.451 176.519 0.011 0.000 1.200 203 W CA 1.333 58.691 57.345 0.020 0.000 1.297 203 W CB -0.420 29.041 29.460 0.001 0.000 1.140 203 W HN 0.631 nan 8.180 nan 0.000 0.507 204 I N -2.883 117.857 120.570 0.283 0.000 3.042 204 I HA 0.650 4.819 4.170 -0.001 0.000 0.310 204 I C -0.314 175.872 176.117 0.116 0.000 1.117 204 I CA -1.472 59.931 61.300 0.172 0.000 1.003 204 I CB 2.134 40.243 38.000 0.182 0.000 1.228 204 I HN -0.414 nan 8.210 nan 0.000 0.443 205 R N 3.234 123.783 120.500 0.083 0.000 2.534 205 R HA 0.592 4.932 4.340 -0.001 0.000 0.301 205 R C -1.377 174.950 176.300 0.045 0.000 0.961 205 R CA -0.819 55.310 56.100 0.050 0.000 0.871 205 R CB 2.187 32.511 30.300 0.040 0.000 1.170 205 R HN 0.685 nan 8.270 nan 0.000 0.446 206 L N 3.193 124.431 121.223 0.026 0.000 2.278 206 L HA 0.253 4.593 4.340 -0.001 0.000 0.287 206 L C 0.524 177.402 176.870 0.014 0.000 1.072 206 L CA 0.061 54.917 54.840 0.027 0.000 0.819 206 L CB 0.725 42.791 42.059 0.012 0.000 1.176 206 L HN 0.316 nan 8.230 nan 0.000 0.435 207 E N 3.760 123.966 120.200 0.012 0.000 3.786 207 E HA 0.244 4.593 4.350 -0.001 0.000 0.215 207 E C 0.882 177.470 176.600 -0.020 0.000 1.188 207 E CA 0.216 56.612 56.400 -0.007 0.000 1.248 207 E CB 1.204 30.895 29.700 -0.015 0.000 1.260 207 E HN 0.867 nan 8.360 nan 0.000 0.426 208 G N 3.025 111.821 108.800 -0.006 0.000 3.024 208 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.339 208 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.339 208 G C 1.091 175.986 174.900 -0.009 0.000 1.200 208 G CA 0.627 45.722 45.100 -0.007 0.000 0.968 208 G HN 0.336 nan 8.290 nan 0.000 0.593 209 K N 1.220 121.584 120.400 -0.060 0.000 2.404 209 K HA 0.390 4.710 4.320 -0.001 0.000 0.194 209 K C 0.947 177.310 176.600 -0.395 0.000 1.023 209 K CA 0.769 56.977 56.287 -0.132 0.000 1.094 209 K CB 0.754 33.184 32.500 -0.117 0.000 0.841 209 K HN 0.391 nan 8.250 nan 0.000 0.523 210 S N 0.148 115.698 115.700 -0.251 0.000 2.566 210 S HA 0.583 5.053 4.470 -0.001 0.000 0.298 210 S C -1.058 173.488 174.600 -0.091 0.000 1.083 210 S CA -0.643 57.398 58.200 -0.265 0.000 0.978 210 S CB 1.494 64.606 63.200 -0.147 0.000 1.073 210 S HN -0.141 nan 8.310 nan 0.000 0.491 211 V N 4.109 124.008 119.914 -0.024 0.000 2.638 211 V HA 0.491 4.610 4.120 -0.001 0.000 0.306 211 V C -0.873 175.254 176.094 0.055 0.000 1.052 211 V CA -0.651 61.691 62.300 0.070 0.000 0.885 211 V CB 1.631 33.554 31.823 0.168 0.000 0.999 211 V HN 0.801 nan 8.190 nan 0.000 0.424 212 L N 5.624 126.878 121.223 0.052 0.000 2.264 212 L HA 0.522 4.862 4.340 -0.001 0.000 0.287 212 L C -0.278 176.626 176.870 0.056 0.000 1.039 212 L CA -0.184 54.683 54.840 0.045 0.000 0.829 212 L CB 1.015 43.095 42.059 0.034 0.000 1.211 212 L HN 0.529 nan 8.230 nan 0.000 0.427 213 I N 2.616 123.215 120.570 0.048 0.000 2.260 213 I HA 0.054 4.224 4.170 -0.001 0.000 0.297 213 I C 1.130 177.262 176.117 0.024 0.000 1.143 213 I CA 0.161 61.485 61.300 0.039 0.000 1.271 213 I CB 0.830 38.840 38.000 0.018 0.000 1.461 213 I HN 0.680 nan 8.210 nan 0.000 0.530 214 S N 2.948 118.674 115.700 0.045 0.000 2.345 214 S HA -0.104 4.365 4.470 -0.001 0.000 0.219 214 S C 0.850 175.451 174.600 0.002 0.000 1.031 214 S CA 0.935 59.156 58.200 0.036 0.000 0.984 214 S CB -0.017 63.223 63.200 0.068 0.000 0.874 214 S HN 0.619 nan 8.310 nan 0.000 0.451 215 D N 1.114 121.505 120.400 -0.015 0.000 2.467 215 D HA 0.328 4.967 4.640 -0.001 0.000 0.220 215 D C 0.866 177.033 176.300 -0.223 0.000 1.103 215 D CA -0.103 53.822 54.000 -0.125 0.000 0.886 215 D CB 1.102 41.792 40.800 -0.183 0.000 1.025 215 D HN 0.244 nan 8.370 nan 0.000 0.514 216 S N 2.543 118.145 115.700 -0.164 0.000 2.387 216 S HA -0.119 4.351 4.470 -0.001 0.000 0.226 216 S C 1.474 175.937 174.600 -0.228 0.000 1.026 216 S CA 0.550 58.648 58.200 -0.169 0.000 0.972 216 S CB -0.068 63.071 63.200 -0.103 0.000 0.814 216 S HN 0.484 nan 8.310 nan 0.000 0.477 217 E N 1.183 121.249 120.200 -0.222 0.000 2.110 217 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 217 E C 2.444 178.842 176.600 -0.337 0.000 0.988 217 E CA 0.790 57.057 56.400 -0.222 0.000 0.804 217 E CB -0.090 29.512 29.700 -0.163 0.000 0.745 217 E HN 0.405 nan 8.360 nan 0.000 0.458 218 R N 0.652 120.825 120.500 -0.545 0.000 2.066 218 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 218 R C 2.518 178.237 176.300 -0.969 0.000 1.131 218 R CA 0.755 56.299 56.100 -0.926 0.000 0.955 218 R CB -0.842 28.407 30.300 -1.750 0.000 0.851 218 R HN 0.250 nan 8.270 nan 0.000 0.432 219 L N 0.562 121.290 121.223 -0.825 0.000 2.012 219 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 219 L C 2.647 179.332 176.870 -0.309 0.000 1.073 219 L CA 1.521 56.047 54.840 -0.524 0.000 0.748 219 L CB -0.650 41.191 42.059 -0.363 0.000 0.891 219 L HN 0.198 nan 8.230 nan 0.000 0.431 220 A N -0.392 122.274 122.820 -0.257 0.000 1.972 220 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 220 A C 2.369 179.872 177.584 -0.134 0.000 1.169 220 A CA 1.609 53.551 52.037 -0.158 0.000 0.635 220 A CB -0.536 18.384 19.000 -0.134 0.000 0.810 220 A HN 0.362 nan 8.150 nan 0.000 0.446 221 R N -1.432 118.959 120.500 -0.182 0.000 2.299 221 R HA 0.058 4.398 4.340 -0.001 0.000 0.197 221 R C 1.834 178.098 176.300 -0.060 0.000 0.971 221 R CA 0.728 56.758 56.100 -0.116 0.000 1.030 221 R CB 0.001 30.222 30.300 -0.132 0.000 0.932 221 R HN 0.355 nan 8.270 nan 0.000 0.477 222 R N -1.014 119.439 120.500 -0.078 0.000 2.335 222 R HA 0.237 4.576 4.340 -0.001 0.000 0.210 222 R C 1.178 177.517 176.300 0.065 0.000 0.892 222 R CA 0.944 57.078 56.100 0.057 0.000 1.048 222 R CB 0.327 30.712 30.300 0.142 0.000 1.067 222 R HN 0.160 nan 8.270 nan 0.000 0.524 223 A N 1.273 124.095 122.820 0.004 0.000 2.115 223 A HA 0.135 4.455 4.320 -0.001 0.000 0.211 223 A C 0.949 178.549 177.584 0.028 0.000 1.169 223 A CA -0.080 51.970 52.037 0.022 0.000 0.787 223 A CB -0.338 18.657 19.000 -0.009 0.000 0.858 223 A HN 0.267 nan 8.150 nan 0.000 0.474 224 R N 0.000 120.507 120.500 0.012 0.000 2.786 224 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 224 R CA 0.000 56.108 56.100 0.013 0.000 0.921 224 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535