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 2ovw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.581 174.700 -0.199 0.000 1.109 2 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 2 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 3 P HA 0.263 nan 4.420 nan 0.000 0.269 3 P C -0.284 176.876 177.300 -0.232 0.000 1.209 3 P CA -0.169 62.667 63.100 -0.439 0.000 0.776 3 P CB 0.464 31.705 31.700 -0.765 0.000 0.876 4 D N 1.701 121.986 120.400 -0.192 0.000 2.469 4 D HA 0.158 4.798 4.640 -0.000 0.000 0.278 4 D C 0.235 176.508 176.300 -0.045 0.000 1.231 4 D CA -0.235 53.712 54.000 -0.089 0.000 1.075 4 D CB 0.221 40.985 40.800 -0.059 0.000 1.121 4 D HN 0.139 nan 8.370 nan 0.000 0.571 5 K N -0.820 119.574 120.400 -0.009 0.000 2.372 5 K HA 0.490 4.810 4.320 -0.000 0.000 0.200 5 K C 0.206 176.833 176.600 0.046 0.000 1.022 5 K CA -0.286 56.013 56.287 0.021 0.000 1.125 5 K CB 0.487 32.993 32.500 0.009 0.000 0.855 5 K HN 0.449 nan 8.250 nan 0.000 0.524 6 A N 2.653 125.503 122.820 0.049 0.000 2.445 6 A HA 0.113 4.433 4.320 -0.000 0.000 0.242 6 A C 0.107 177.758 177.584 0.111 0.000 1.075 6 A CA -0.418 51.658 52.037 0.065 0.000 0.777 6 A CB 0.087 19.120 19.000 0.055 0.000 1.013 6 A HN 0.404 nan 8.150 nan 0.000 0.493 7 K N 1.382 121.836 120.400 0.091 0.000 2.382 7 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 7 K C -0.461 176.210 176.600 0.119 0.000 1.009 7 K CA -0.118 56.231 56.287 0.102 0.000 0.970 7 K CB 0.698 33.235 32.500 0.062 0.000 0.934 7 K HN 0.571 nan 8.250 nan 0.000 0.479 8 E N 2.821 123.091 120.200 0.116 0.000 2.109 8 E HA 0.048 4.398 4.350 -0.000 0.000 0.278 8 E C -1.162 175.330 176.600 -0.182 0.000 0.954 8 E CA -0.262 56.133 56.400 -0.007 0.000 0.779 8 E CB 1.152 30.752 29.700 -0.168 0.000 1.093 8 E HN 0.514 nan 8.360 nan 0.000 0.401 9 Q N 3.711 123.441 119.800 -0.116 0.000 2.560 9 Q HA 0.217 4.557 4.340 -0.000 0.000 0.238 9 Q C -1.053 174.767 176.000 -0.301 0.000 1.079 9 Q CA -0.563 55.150 55.803 -0.150 0.000 0.866 9 Q CB 0.660 29.378 28.738 -0.034 0.000 1.153 9 Q HN 0.635 nan 8.270 nan 0.000 0.530 10 H N 1.719 120.615 119.070 -0.291 0.000 2.886 10 H HA 0.100 4.656 4.556 -0.000 0.000 0.329 10 H C -2.099 173.072 175.328 -0.263 0.000 1.044 10 H CA -1.497 54.283 56.048 -0.448 0.000 1.456 10 H CB -0.064 29.520 29.762 -0.296 0.000 1.464 10 H HN 0.321 nan 8.280 nan 0.000 0.573 11 P HA -0.015 nan 4.420 nan 0.000 0.265 11 P C -0.231 177.087 177.300 0.031 0.000 1.193 11 P CA -0.109 62.919 63.100 -0.121 0.000 0.765 11 P CB 0.599 32.191 31.700 -0.180 0.000 0.823 12 K N 2.779 123.177 120.400 -0.004 0.000 2.185 12 K HA 0.489 4.809 4.320 -0.000 0.000 0.271 12 K C -1.075 175.386 176.600 -0.232 0.000 1.013 12 K CA -0.522 55.618 56.287 -0.245 0.000 0.943 12 K CB 0.262 32.646 32.500 -0.194 0.000 0.998 12 K HN 0.294 nan 8.250 nan 0.000 0.468 13 L N 2.754 123.785 121.223 -0.319 0.000 2.516 13 L HA 0.304 4.644 4.340 -0.000 0.000 0.267 13 L C -1.204 175.517 176.870 -0.248 0.000 0.957 13 L CA -0.184 54.534 54.840 -0.203 0.000 0.860 13 L CB 1.925 43.905 42.059 -0.133 0.000 1.265 13 L HN 0.788 nan 8.230 nan 0.000 0.403 14 E N 2.253 122.326 120.200 -0.212 0.000 2.316 14 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 14 E C -0.692 175.663 176.600 -0.408 0.000 1.029 14 E CA 0.035 56.254 56.400 -0.302 0.000 0.871 14 E CB 0.778 30.345 29.700 -0.222 0.000 1.022 14 E HN 0.725 nan 8.360 nan 0.000 0.418 15 T N 0.768 114.969 114.554 -0.588 0.000 2.887 15 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 15 T C -1.124 173.028 174.700 -0.914 0.000 1.087 15 T CA -0.735 61.017 62.100 -0.580 0.000 1.009 15 T CB 0.731 69.454 68.868 -0.241 0.000 1.203 15 T HN 0.324 nan 8.240 nan 0.000 0.518 16 Y N -0.682 119.579 120.300 -0.066 0.000 2.545 16 Y HA 0.781 5.331 4.550 -0.000 0.000 0.348 16 Y C 0.062 175.935 175.900 -0.046 0.000 1.002 16 Y CA -1.394 56.674 58.100 -0.053 0.000 1.039 16 Y CB 1.796 40.222 38.460 -0.056 0.000 1.271 16 Y HN 0.393 nan 8.280 nan 0.000 0.467 17 R N 1.290 121.854 120.500 0.107 0.000 2.494 17 R HA 0.712 5.052 4.340 -0.000 0.000 0.305 17 R C -1.583 174.760 176.300 0.073 0.000 0.959 17 R CA -0.851 55.290 56.100 0.067 0.000 0.864 17 R CB 1.109 31.436 30.300 0.044 0.000 1.159 17 R HN 0.772 nan 8.270 nan 0.000 0.446 18 c N 0.930 119.562 118.600 0.054 0.000 2.712 18 c HA 0.806 5.376 4.570 -0.000 0.000 0.308 18 c C 0.161 174.268 174.090 0.027 0.000 1.201 18 c CA -0.710 55.641 56.329 0.037 0.000 1.554 18 c CB 2.133 44.655 42.510 0.020 0.000 2.117 18 c HN 0.914 nan 8.230 nan 0.000 0.480 19 T N -1.278 113.287 114.554 0.019 0.000 2.906 19 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 19 T C 0.425 175.129 174.700 0.006 0.000 1.061 19 T CA -0.783 61.325 62.100 0.014 0.000 1.000 19 T CB 1.476 70.352 68.868 0.014 0.000 1.103 19 T HN 0.648 nan 8.240 nan 0.000 0.486 20 K N 0.767 121.168 120.400 0.003 0.000 2.057 20 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 20 K C 2.475 179.074 176.600 -0.003 0.000 1.049 20 K CA 1.415 57.700 56.287 -0.003 0.000 0.931 20 K CB -0.480 32.017 32.500 -0.004 0.000 0.714 20 K HN 0.700 nan 8.250 nan 0.000 0.440 21 A N 1.348 124.167 122.820 -0.000 0.000 1.897 21 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 21 A C 2.083 179.667 177.584 0.000 0.000 1.181 21 A CA 1.918 53.955 52.037 -0.000 0.000 0.620 21 A CB -0.270 18.731 19.000 0.001 0.000 0.821 21 A HN 0.368 nan 8.150 nan 0.000 0.443 22 S N -2.268 113.434 115.700 0.003 0.000 2.539 22 S HA 0.476 4.946 4.470 -0.000 0.000 0.221 22 S C 1.076 175.679 174.600 0.004 0.000 0.987 22 S CA 0.934 59.137 58.200 0.005 0.000 0.929 22 S CB -0.404 62.801 63.200 0.009 0.000 0.832 22 S HN 2.030 nan 8.310 nan 0.000 0.492 23 G N 0.624 109.425 108.800 0.001 0.000 2.632 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 23 G C -0.417 174.487 174.900 0.005 0.000 1.341 23 G CA -0.508 44.589 45.100 -0.005 0.000 0.880 23 G HN 0.798 nan 8.290 nan 0.000 0.566 24 c N 1.518 120.116 118.600 -0.002 0.000 2.273 24 c HA 0.700 5.270 4.570 -0.000 0.000 0.328 24 c C 0.248 174.395 174.090 0.094 0.000 1.275 24 c CA -0.970 55.379 56.329 0.033 0.000 1.704 24 c CB 0.778 43.260 42.510 -0.046 0.000 2.326 24 c HN 0.565 nan 8.230 nan 0.000 0.517 25 K N 2.822 123.300 120.400 0.130 0.000 2.185 25 K HA 0.309 4.629 4.320 -0.000 0.000 0.269 25 K C -0.017 176.688 176.600 0.174 0.000 0.987 25 K CA -0.405 55.956 56.287 0.124 0.000 0.865 25 K CB 1.388 33.925 32.500 0.061 0.000 1.090 25 K HN 0.695 nan 8.250 nan 0.000 0.450 26 K N 2.604 123.104 120.400 0.167 0.000 2.355 26 K HA 0.042 4.362 4.320 -0.000 0.000 0.270 26 K C -0.600 175.921 176.600 -0.131 0.000 1.003 26 K CA 0.341 56.614 56.287 -0.022 0.000 0.957 26 K CB 0.647 33.176 32.500 0.050 0.000 0.939 26 K HN 0.482 nan 8.250 nan 0.000 0.482 27 Q N 1.522 121.166 119.800 -0.259 0.000 2.377 27 Q HA 0.213 4.553 4.340 -0.000 0.000 0.279 27 Q C -1.347 174.517 176.000 -0.227 0.000 1.049 27 Q CA -0.894 54.799 55.803 -0.183 0.000 0.825 27 Q CB 2.527 31.174 28.738 -0.151 0.000 1.401 27 Q HN 0.593 nan 8.270 nan 0.000 0.404 28 T N 2.341 116.789 114.554 -0.176 0.000 2.771 28 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 28 T C -0.545 174.003 174.700 -0.254 0.000 0.954 28 T CA -0.243 61.712 62.100 -0.241 0.000 1.045 28 T CB 0.299 69.053 68.868 -0.190 0.000 0.917 28 T HN 0.431 nan 8.240 nan 0.000 0.484 29 N N 0.997 119.477 118.700 -0.366 0.000 2.577 29 N HA 0.675 5.415 4.740 -0.000 0.000 0.285 29 N C -1.635 173.535 175.510 -0.568 0.000 1.309 29 N CA -0.720 52.158 53.050 -0.287 0.000 0.798 29 N CB 1.500 39.895 38.487 -0.153 0.000 1.463 29 N HN 0.485 nan 8.380 nan 0.000 0.518 30 Y N -0.108 120.134 120.300 -0.097 0.000 2.576 30 Y HA 0.553 5.103 4.550 -0.000 0.000 0.346 30 Y C -0.588 175.248 175.900 -0.107 0.000 1.018 30 Y CA -0.868 57.156 58.100 -0.126 0.000 1.050 30 Y CB 1.382 39.716 38.460 -0.210 0.000 1.280 30 Y HN 0.149 nan 8.280 nan 0.000 0.474 31 I N 2.538 123.146 120.570 0.063 0.000 2.441 31 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 31 I C -0.910 175.274 176.117 0.112 0.000 0.994 31 I CA -0.813 60.517 61.300 0.049 0.000 1.144 31 I CB 1.590 39.596 38.000 0.010 0.000 1.314 31 I HN 0.335 nan 8.210 nan 0.000 0.445 32 V N 5.957 125.992 119.914 0.201 0.000 2.588 32 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 32 V C 0.117 176.407 176.094 0.326 0.000 1.042 32 V CA -0.484 62.059 62.300 0.404 0.000 0.877 32 V CB 1.901 33.952 31.823 0.379 0.000 0.996 32 V HN 0.899 nan 8.190 nan 0.000 0.425 33 A N 4.262 127.331 122.820 0.416 0.000 2.351 33 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 33 A C 0.136 177.811 177.584 0.151 0.000 1.087 33 A CA -0.091 51.992 52.037 0.076 0.000 0.798 33 A CB 0.220 19.047 19.000 -0.289 0.000 1.033 33 A HN 1.030 nan 8.150 nan 0.000 0.488 34 D N 0.454 120.836 120.400 -0.030 0.000 2.390 34 D HA 0.295 4.935 4.640 -0.000 0.000 0.236 34 D C 1.365 177.873 176.300 0.348 0.000 1.189 34 D CA 0.949 55.064 54.000 0.191 0.000 0.887 34 D CB 0.690 41.519 40.800 0.047 0.000 1.198 34 D HN 0.582 nan 8.370 nan 0.000 0.444 35 A N 2.484 125.516 122.820 0.353 0.000 1.873 35 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 35 A C 2.172 179.870 177.584 0.190 0.000 1.193 35 A CA 2.159 54.342 52.037 0.243 0.000 0.629 35 A CB -1.509 17.572 19.000 0.135 0.000 0.826 35 A HN 0.711 nan 8.150 nan 0.000 0.447 36 G N -0.088 108.798 108.800 0.144 0.000 2.469 36 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 36 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 36 G C 1.486 176.423 174.900 0.063 0.000 1.136 36 G CA 1.234 46.395 45.100 0.102 0.000 0.759 36 G HN 0.521 nan 8.290 nan 0.000 0.562 37 I N -0.143 120.446 120.570 0.032 0.000 2.493 37 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 37 I C 2.403 178.448 176.117 -0.120 0.000 1.160 37 I CA 0.836 62.090 61.300 -0.075 0.000 1.445 37 I CB -0.268 37.637 38.000 -0.158 0.000 1.086 37 I HN 0.166 nan 8.210 nan 0.000 0.433 38 H N 0.951 119.976 119.070 -0.076 0.000 2.421 38 H HA 0.051 4.607 4.556 -0.000 0.000 0.298 38 H C 0.998 176.281 175.328 -0.075 0.000 1.087 38 H CA 1.113 57.112 56.048 -0.082 0.000 1.330 38 H CB -0.239 29.505 29.762 -0.030 0.000 1.388 38 H HN 0.384 nan 8.280 nan 0.000 0.526 39 G N -0.102 108.728 108.800 0.050 0.000 3.445 39 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 39 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 39 G C -0.790 174.108 174.900 -0.003 0.000 1.113 39 G CA -0.482 44.626 45.100 0.013 0.000 0.974 39 G HN 0.220 nan 8.290 nan 0.000 0.492 40 I N 2.635 123.204 120.570 -0.002 0.000 2.382 40 I HA 0.598 4.768 4.170 -0.000 0.000 0.285 40 I C 0.513 176.645 176.117 0.026 0.000 1.007 40 I CA -0.555 60.727 61.300 -0.030 0.000 1.142 40 I CB 1.547 39.493 38.000 -0.090 0.000 1.289 40 I HN 0.521 nan 8.210 nan 0.000 0.453 41 R N 4.056 124.564 120.500 0.013 0.000 2.799 41 R HA 0.498 4.838 4.340 -0.000 0.000 0.270 41 R C -0.942 175.375 176.300 0.028 0.000 1.010 41 R CA -0.909 55.211 56.100 0.032 0.000 0.916 41 R CB 2.069 32.380 30.300 0.019 0.000 1.228 41 R HN 0.481 nan 8.270 nan 0.000 0.469 42 Q N 1.043 120.864 119.800 0.036 0.000 2.407 42 Q HA 0.155 4.495 4.340 -0.000 0.000 0.214 42 Q C 0.502 176.512 176.000 0.016 0.000 1.043 42 Q CA -0.496 55.324 55.803 0.029 0.000 0.983 42 Q CB 0.639 29.395 28.738 0.031 0.000 1.211 42 Q HN 0.211 nan 8.270 nan 0.000 0.564 43 K N 1.058 121.465 120.400 0.012 0.000 2.288 43 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 43 K C 0.978 177.583 176.600 0.008 0.000 1.048 43 K CA 0.750 57.041 56.287 0.007 0.000 0.956 43 K CB -0.240 32.263 32.500 0.005 0.000 0.746 43 K HN 0.586 nan 8.250 nan 0.000 0.461 44 N N -0.132 118.575 118.700 0.011 0.000 2.322 44 N HA 0.049 4.789 4.740 -0.000 0.000 0.216 44 N C 0.937 176.454 175.510 0.012 0.000 1.144 44 N CA 0.625 53.681 53.050 0.010 0.000 0.830 44 N CB 0.187 38.680 38.487 0.010 0.000 1.034 44 N HN 0.176 nan 8.380 nan 0.000 0.484 45 G N -1.243 107.564 108.800 0.012 0.000 2.220 45 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.269 45 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.269 45 G C 0.460 175.372 174.900 0.020 0.000 0.977 45 G CA 0.432 45.540 45.100 0.014 0.000 0.634 45 G HN 0.878 nan 8.290 nan 0.000 0.539 46 A N 0.153 122.987 122.820 0.022 0.000 2.409 46 A HA 0.672 4.992 4.320 -0.000 0.000 0.246 46 A C 1.235 178.842 177.584 0.038 0.000 1.099 46 A CA 1.075 53.128 52.037 0.028 0.000 0.789 46 A CB 0.161 19.177 19.000 0.027 0.000 1.053 46 A HN 1.765 nan 8.150 nan 0.000 0.503 47 G N -2.070 106.758 108.800 0.047 0.000 2.522 47 G HA2 0.404 4.364 3.960 -0.000 0.000 0.304 47 G HA3 0.404 4.364 3.960 -0.000 0.000 0.304 47 G C 0.210 175.159 174.900 0.083 0.000 1.210 47 G CA -0.049 45.091 45.100 0.067 0.000 0.960 47 G HN 0.793 nan 8.290 nan 0.000 0.497 48 c N -0.045 118.635 118.600 0.133 0.000 2.780 48 c HA 0.669 5.239 4.570 -0.000 0.000 0.287 48 c C 1.175 175.314 174.090 0.081 0.000 1.288 48 c CA 0.261 56.679 56.329 0.148 0.000 1.713 48 c CB -1.485 41.214 42.510 0.316 0.000 1.955 48 c HN 1.258 nan 8.230 nan 0.000 0.613 49 G N 0.726 109.573 108.800 0.078 0.000 2.348 49 G HA2 0.135 4.095 3.960 -0.000 0.000 0.606 49 G HA3 0.135 4.095 3.960 -0.000 0.000 0.606 49 G C -1.947 173.000 174.900 0.079 0.000 1.466 49 G CA -0.803 44.317 45.100 0.033 0.000 0.950 49 G HN 0.077 nan 8.290 nan 0.000 0.657 50 D N -0.415 120.027 120.400 0.070 0.000 2.217 50 D HA 0.436 5.076 4.640 -0.000 0.000 0.248 50 D C 0.247 176.632 176.300 0.143 0.000 1.008 50 D CA -0.194 53.880 54.000 0.125 0.000 0.914 50 D CB 1.434 42.306 40.800 0.120 0.000 1.182 50 D HN 0.565 nan 8.370 nan 0.000 0.451 51 W N 0.986 122.290 121.300 0.007 0.000 2.391 51 W HA 0.229 4.889 4.660 -0.000 0.000 0.339 51 W C 1.389 177.892 176.519 -0.026 0.000 1.252 51 W CA 1.845 59.182 57.345 -0.014 0.000 1.304 51 W CB 0.217 29.646 29.460 -0.052 0.000 1.179 51 W HN 0.676 nan 8.180 nan 0.000 0.567 52 G N 2.309 110.628 108.800 -0.800 0.000 2.195 52 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 52 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 52 G C 0.020 174.738 174.900 -0.302 0.000 0.984 52 G CA 0.288 44.973 45.100 -0.692 0.000 0.633 52 G HN 0.550 nan 8.290 nan 0.000 0.525 53 Q N -0.056 119.625 119.800 -0.198 0.000 2.528 53 Q HA 0.498 4.838 4.340 -0.000 0.000 0.289 53 Q C 0.170 176.091 176.000 -0.132 0.000 1.091 53 Q CA -0.678 55.049 55.803 -0.126 0.000 0.797 53 Q CB 1.358 30.056 28.738 -0.065 0.000 1.466 53 Q HN 0.617 nan 8.270 nan 0.000 0.436 54 K N 0.550 120.881 120.400 -0.115 0.000 2.180 54 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 54 K C -2.242 174.267 176.600 -0.152 0.000 1.014 54 K CA -1.474 54.731 56.287 -0.137 0.000 0.913 54 K CB -0.489 31.941 32.500 -0.115 0.000 1.008 54 K HN 0.221 nan 8.250 nan 0.000 0.490 55 P HA -0.082 nan 4.420 nan 0.000 0.274 55 P C -0.646 176.575 177.300 -0.132 0.000 1.246 55 P CA -0.407 62.541 63.100 -0.253 0.000 0.795 55 P CB 0.310 31.730 31.700 -0.467 0.000 1.006 56 N N 0.817 119.468 118.700 -0.081 0.000 2.332 56 N HA -0.115 4.625 4.740 -0.000 0.000 0.274 56 N C 1.247 176.734 175.510 -0.039 0.000 1.351 56 N CA 0.308 53.337 53.050 -0.036 0.000 0.875 56 N CB 0.378 38.864 38.487 -0.002 0.000 1.140 56 N HN 0.366 nan 8.380 nan 0.000 0.489 57 A N 3.431 126.231 122.820 -0.034 0.000 2.125 57 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 57 A C 1.840 179.413 177.584 -0.019 0.000 1.156 57 A CA 1.834 53.852 52.037 -0.031 0.000 0.671 57 A CB -0.264 18.720 19.000 -0.027 0.000 0.794 57 A HN 0.784 nan 8.150 nan 0.000 0.459 58 T N -1.191 113.357 114.554 -0.010 0.000 3.010 58 T HA 0.295 4.645 4.350 -0.000 0.000 0.252 58 T C 2.049 176.750 174.700 0.001 0.000 1.047 58 T CA 0.832 62.930 62.100 -0.004 0.000 1.140 58 T CB -0.191 68.678 68.868 0.001 0.000 0.885 58 T HN 0.478 nan 8.240 nan 0.000 0.464 59 A N 0.321 123.144 122.820 0.005 0.000 2.072 59 A HA 0.222 4.541 4.320 -0.000 0.000 0.216 59 A C 1.384 178.976 177.584 0.013 0.000 1.156 59 A CA 0.246 52.293 52.037 0.016 0.000 0.701 59 A CB -0.365 18.656 19.000 0.035 0.000 0.816 59 A HN 0.581 nan 8.150 nan 0.000 0.458 60 c N 0.259 118.855 118.600 -0.007 0.000 3.401 60 c HA 0.346 4.916 4.570 -0.000 0.000 0.204 60 c C -1.658 172.412 174.090 -0.032 0.000 1.522 60 c CA -0.756 55.560 56.329 -0.022 0.000 1.409 60 c CB 0.409 42.882 42.510 -0.063 0.000 1.967 60 c HN 0.442 nan 8.230 nan 0.000 0.496 61 P HA -0.041 nan 4.420 nan 0.000 0.225 61 P C -0.030 177.257 177.300 -0.023 0.000 1.156 61 P CA 1.590 64.677 63.100 -0.022 0.000 0.787 61 P CB 0.264 31.956 31.700 -0.014 0.000 0.802 62 D N -3.432 116.957 120.400 -0.018 0.000 2.639 62 D HA 0.148 4.788 4.640 -0.000 0.000 0.271 62 D C 0.640 176.936 176.300 -0.007 0.000 1.254 62 D CA -0.847 53.144 54.000 -0.016 0.000 0.810 62 D CB 0.452 41.246 40.800 -0.010 0.000 1.351 62 D HN -0.307 nan 8.370 nan 0.000 0.427 63 E N -0.237 119.962 120.200 -0.003 0.000 2.077 63 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 63 E C 1.919 178.536 176.600 0.028 0.000 0.989 63 E CA 1.419 57.828 56.400 0.015 0.000 0.800 63 E CB -0.176 29.532 29.700 0.014 0.000 0.746 63 E HN 0.526 nan 8.360 nan 0.000 0.452 64 A N 0.825 123.655 122.820 0.016 0.000 1.929 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 64 A C 2.349 179.944 177.584 0.020 0.000 1.176 64 A CA 1.307 53.354 52.037 0.017 0.000 0.628 64 A CB -0.240 18.765 19.000 0.008 0.000 0.816 64 A HN 0.083 nan 8.150 nan 0.000 0.444 65 S N -1.169 114.540 115.700 0.016 0.000 2.355 65 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 65 S C 1.998 176.618 174.600 0.032 0.000 1.031 65 S CA 1.144 59.354 58.200 0.017 0.000 0.993 65 S CB -0.826 62.380 63.200 0.009 0.000 0.859 65 S HN 0.727 nan 8.310 nan 0.000 0.453 66 c N 1.897 120.521 118.600 0.040 0.000 2.401 66 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 66 c C 2.966 177.130 174.090 0.123 0.000 1.233 66 c CA 1.044 57.422 56.329 0.081 0.000 1.753 66 c CB -1.439 41.117 42.510 0.076 0.000 2.029 66 c HN 0.621 nan 8.230 nan 0.000 0.478 67 A N -0.635 122.241 122.820 0.093 0.000 1.930 67 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 67 A C 2.249 179.854 177.584 0.034 0.000 1.175 67 A CA 1.925 54.003 52.037 0.068 0.000 0.627 67 A CB -0.611 18.415 19.000 0.044 0.000 0.815 67 A HN 0.760 nan 8.150 nan 0.000 0.443 68 K N -0.532 119.885 120.400 0.029 0.000 2.062 68 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 68 K C 1.375 177.985 176.600 0.017 0.000 1.051 68 K CA 1.341 57.637 56.287 0.014 0.000 0.941 68 K CB -0.127 32.380 32.500 0.011 0.000 0.719 68 K HN 0.381 nan 8.250 nan 0.000 0.440 69 N N -0.010 118.708 118.700 0.031 0.000 2.409 69 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 69 N C -0.184 175.353 175.510 0.045 0.000 1.032 69 N CA 0.477 53.547 53.050 0.034 0.000 0.898 69 N CB -0.022 38.487 38.487 0.037 0.000 0.971 69 N HN 0.126 nan 8.380 nan 0.000 0.441 70 c N 2.807 121.447 118.600 0.067 0.000 2.239 70 c HA 0.472 5.042 4.570 -0.000 0.000 0.325 70 c C 0.206 174.287 174.090 -0.016 0.000 1.231 70 c CA -1.193 55.178 56.329 0.070 0.000 1.652 70 c CB -0.380 42.258 42.510 0.214 0.000 2.284 70 c HN 0.140 nan 8.230 nan 0.000 0.499 71 I N 4.152 124.700 120.570 -0.037 0.000 2.428 71 I HA 0.459 4.629 4.170 -0.000 0.000 0.296 71 I C 0.001 176.049 176.117 -0.115 0.000 0.985 71 I CA -0.485 60.767 61.300 -0.080 0.000 1.260 71 I CB 1.248 39.215 38.000 -0.055 0.000 1.389 71 I HN 0.598 nan 8.210 nan 0.000 0.484 72 L N 4.998 126.113 121.223 -0.180 0.000 2.333 72 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 72 L C -0.220 176.533 176.870 -0.194 0.000 1.004 72 L CA -0.102 54.614 54.840 -0.207 0.000 0.820 72 L CB 1.478 43.347 42.059 -0.317 0.000 1.247 72 L HN 0.582 nan 8.230 nan 0.000 0.416 73 S N 3.092 118.743 115.700 -0.082 0.000 2.525 73 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 73 S C 0.451 175.080 174.600 0.048 0.000 1.234 73 S CA -0.361 57.817 58.200 -0.037 0.000 1.058 73 S CB 1.430 64.626 63.200 -0.006 0.000 0.983 73 S HN 0.892 nan 8.310 nan 0.000 0.495 74 G N 1.828 110.671 108.800 0.072 0.000 2.690 74 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 74 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 74 G C -0.558 174.474 174.900 0.219 0.000 1.233 74 G CA -0.377 44.882 45.100 0.266 0.000 0.847 74 G HN 0.618 nan 8.290 nan 0.000 0.588 75 M N 1.843 121.592 119.600 0.248 0.000 2.134 75 M HA 0.214 4.694 4.480 -0.000 0.000 0.310 75 M C -0.175 176.216 176.300 0.151 0.000 0.966 75 M CA -0.716 54.618 55.300 0.058 0.000 0.922 75 M CB 1.903 34.303 32.600 -0.333 0.000 1.537 75 M HN 0.803 nan 8.290 nan 0.000 0.424 76 D N 1.697 122.159 120.400 0.104 0.000 2.478 76 D HA 0.244 4.884 4.640 -0.000 0.000 0.269 76 D C 0.471 176.875 176.300 0.173 0.000 1.232 76 D CA -0.369 53.698 54.000 0.111 0.000 1.059 76 D CB 0.718 41.556 40.800 0.064 0.000 1.104 76 D HN 0.573 nan 8.370 nan 0.000 0.566 77 S N 0.159 115.926 115.700 0.112 0.000 2.370 77 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 77 S C 1.610 176.286 174.600 0.126 0.000 1.033 77 S CA 0.951 59.220 58.200 0.115 0.000 1.011 77 S CB -0.593 62.636 63.200 0.048 0.000 0.852 77 S HN 0.519 nan 8.310 nan 0.000 0.457 78 N N 2.162 120.908 118.700 0.076 0.000 2.104 78 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 78 N C 1.827 177.355 175.510 0.031 0.000 1.024 78 N CA 1.601 54.679 53.050 0.046 0.000 0.853 78 N CB -0.718 37.786 38.487 0.029 0.000 1.008 78 N HN 0.510 nan 8.380 nan 0.000 0.424 79 A N -0.562 122.270 122.820 0.020 0.000 1.930 79 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 79 A C 2.067 179.578 177.584 -0.123 0.000 1.175 79 A CA 0.977 52.974 52.037 -0.067 0.000 0.627 79 A CB -0.853 18.084 19.000 -0.105 0.000 0.815 79 A HN 0.380 nan 8.150 nan 0.000 0.443 80 Y N -0.060 120.201 120.300 -0.066 0.000 2.133 80 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 80 Y C 2.493 178.364 175.900 -0.049 0.000 1.134 80 Y CA 2.152 60.210 58.100 -0.069 0.000 1.133 80 Y CB -0.234 38.196 38.460 -0.050 0.000 0.987 80 Y HN 0.343 nan 8.280 nan 0.000 0.502 81 K N 0.272 120.750 120.400 0.129 0.000 2.074 81 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 81 K C 1.476 178.086 176.600 0.017 0.000 1.048 81 K CA 2.025 58.349 56.287 0.061 0.000 0.926 81 K CB -0.191 32.336 32.500 0.046 0.000 0.713 81 K HN 0.207 nan 8.250 nan 0.000 0.444 82 N N 0.012 118.708 118.700 -0.007 0.000 2.512 82 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 82 N C 0.929 176.405 175.510 -0.055 0.000 1.073 82 N CA 0.983 54.015 53.050 -0.029 0.000 0.911 82 N CB 0.204 38.670 38.487 -0.034 0.000 0.964 82 N HN 0.338 nan 8.380 nan 0.000 0.447 83 A N -0.357 122.416 122.820 -0.078 0.000 2.275 83 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 83 A C 1.385 178.928 177.584 -0.068 0.000 1.201 83 A CA 0.574 52.544 52.037 -0.112 0.000 0.843 83 A CB -0.073 18.797 19.000 -0.216 0.000 0.873 83 A HN 0.230 nan 8.150 nan 0.000 0.492 84 G N -0.775 108.007 108.800 -0.030 0.000 2.130 84 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 84 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 84 G C -0.135 174.775 174.900 0.018 0.000 0.999 84 G CA 0.212 45.304 45.100 -0.015 0.000 0.686 84 G HN 0.489 nan 8.290 nan 0.000 0.515 85 I N 1.690 122.294 120.570 0.057 0.000 2.418 85 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 85 I C 0.297 176.475 176.117 0.101 0.000 1.008 85 I CA -0.264 61.098 61.300 0.103 0.000 1.104 85 I CB 2.216 40.338 38.000 0.204 0.000 1.264 85 I HN 0.280 nan 8.210 nan 0.000 0.438 86 T N 0.821 115.410 114.554 0.059 0.000 2.843 86 T HA 0.833 5.183 4.350 -0.000 0.000 0.302 86 T C -0.468 174.243 174.700 0.018 0.000 1.232 86 T CA -0.811 61.309 62.100 0.034 0.000 1.009 86 T CB 2.148 71.031 68.868 0.026 0.000 1.254 86 T HN 0.582 nan 8.240 nan 0.000 0.504 87 T N -2.168 112.386 114.554 0.001 0.000 2.883 87 T HA 0.793 5.143 4.350 -0.000 0.000 0.301 87 T C -0.863 173.833 174.700 -0.008 0.000 1.158 87 T CA -0.881 61.216 62.100 -0.005 0.000 1.007 87 T CB 1.812 70.664 68.868 -0.027 0.000 1.186 87 T HN 1.048 nan 8.240 nan 0.000 0.499 88 S N 0.391 116.087 115.700 -0.006 0.000 2.689 88 S HA 0.615 5.084 4.470 -0.000 0.000 0.274 88 S C 0.864 175.461 174.600 -0.004 0.000 1.176 88 S CA 0.659 58.856 58.200 -0.005 0.000 1.014 88 S CB 0.318 63.520 63.200 0.003 0.000 1.071 88 S HN 2.207 nan 8.310 nan 0.000 0.478 89 G N 5.525 114.317 108.800 -0.013 0.000 2.634 89 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.318 89 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.318 89 G C 0.448 175.338 174.900 -0.016 0.000 1.207 89 G CA 1.004 46.098 45.100 -0.009 0.000 0.987 89 G HN 1.473 nan 8.290 nan 0.000 0.547 90 N N 1.422 120.137 118.700 0.024 0.000 2.268 90 N HA 0.228 4.968 4.740 -0.000 0.000 0.204 90 N C 0.258 175.795 175.510 0.046 0.000 1.124 90 N CA 0.626 53.699 53.050 0.037 0.000 0.838 90 N CB 0.244 38.825 38.487 0.157 0.000 0.994 90 N HN 0.778 nan 8.380 nan 0.000 0.489 91 K N 0.212 120.631 120.400 0.032 0.000 2.164 91 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 91 K C -1.351 175.271 176.600 0.038 0.000 0.951 91 K CA -1.042 55.270 56.287 0.042 0.000 0.844 91 K CB 2.185 34.703 32.500 0.029 0.000 1.099 91 K HN 0.020 nan 8.250 nan 0.000 0.435 92 L N 2.294 123.557 121.223 0.068 0.000 2.343 92 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 92 L C -0.906 176.007 176.870 0.072 0.000 0.996 92 L CA -0.367 54.520 54.840 0.078 0.000 0.831 92 L CB 1.352 43.481 42.059 0.117 0.000 1.232 92 L HN 0.607 nan 8.230 nan 0.000 0.413 93 R N 5.744 126.270 120.500 0.043 0.000 2.338 93 R HA 0.668 5.008 4.340 -0.000 0.000 0.317 93 R C -1.735 174.584 176.300 0.031 0.000 0.968 93 R CA -0.591 55.520 56.100 0.017 0.000 0.849 93 R CB 0.820 31.124 30.300 0.005 0.000 1.128 93 R HN 0.783 nan 8.270 nan 0.000 0.448 94 L N 4.889 126.125 121.223 0.021 0.000 2.325 94 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 94 L C -0.343 176.528 176.870 0.002 0.000 1.004 94 L CA -0.725 54.136 54.840 0.036 0.000 0.823 94 L CB 1.983 44.097 42.059 0.092 0.000 1.236 94 L HN 0.568 nan 8.230 nan 0.000 0.415 95 Q N 1.765 121.559 119.800 -0.009 0.000 2.271 95 Q HA 0.171 4.511 4.340 -0.000 0.000 0.258 95 Q C 0.202 176.164 176.000 -0.063 0.000 0.936 95 Q CA -0.528 55.257 55.803 -0.030 0.000 0.909 95 Q CB 2.691 31.415 28.738 -0.024 0.000 1.253 95 Q HN 0.440 nan 8.270 nan 0.000 0.440 96 Q N 2.197 121.940 119.800 -0.096 0.000 2.172 96 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 96 Q C -0.621 175.258 176.000 -0.203 0.000 0.964 96 Q CA 1.399 57.083 55.803 -0.199 0.000 0.855 96 Q CB 0.401 28.958 28.738 -0.301 0.000 0.918 96 Q HN 0.570 nan 8.270 nan 0.000 0.444 97 L N 0.162 121.314 121.223 -0.118 0.000 2.409 97 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 97 L C -1.062 175.784 176.870 -0.041 0.000 0.992 97 L CA -0.683 54.111 54.840 -0.078 0.000 0.817 97 L CB 2.335 44.372 42.059 -0.037 0.000 1.350 97 L HN -0.059 nan 8.230 nan 0.000 0.411 98 I N 2.376 122.926 120.570 -0.032 0.000 2.582 98 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 98 I C -0.395 175.716 176.117 -0.010 0.000 1.066 98 I CA -0.700 60.589 61.300 -0.020 0.000 1.053 98 I CB 1.920 39.906 38.000 -0.024 0.000 1.241 98 I HN 0.686 nan 8.210 nan 0.000 0.421 99 N N 5.086 123.784 118.700 -0.003 0.000 2.701 99 N HA -0.273 4.467 4.740 -0.000 0.000 0.257 99 N C 0.499 176.013 175.510 0.006 0.000 0.969 99 N CA 0.881 53.932 53.050 0.001 0.000 0.786 99 N CB -1.055 37.432 38.487 -0.000 0.000 0.917 99 N HN 0.742 nan 8.380 nan 0.000 0.541 100 N N -1.566 117.141 118.700 0.012 0.000 2.828 100 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 100 N C -0.793 174.732 175.510 0.025 0.000 1.044 100 N CA 1.635 54.699 53.050 0.023 0.000 0.851 100 N CB -0.553 37.948 38.487 0.022 0.000 1.136 100 N HN 0.828 nan 8.380 nan 0.000 0.572 101 Q N -0.097 119.709 119.800 0.009 0.000 2.342 101 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 101 Q C 0.121 176.109 176.000 -0.019 0.000 1.038 101 Q CA -0.808 54.998 55.803 0.006 0.000 0.832 101 Q CB 2.182 30.918 28.738 -0.003 0.000 1.323 101 Q HN 0.240 nan 8.270 nan 0.000 0.448 102 L N 3.890 125.106 121.223 -0.012 0.000 2.678 102 L HA -0.034 4.306 4.340 -0.000 0.000 0.276 102 L C 0.706 177.514 176.870 -0.102 0.000 1.142 102 L CA 0.120 54.913 54.840 -0.079 0.000 0.961 102 L CB 0.471 42.518 42.059 -0.020 0.000 1.291 102 L HN 0.795 nan 8.230 nan 0.000 0.476 103 V N 1.017 120.854 119.914 -0.128 0.000 2.795 103 V HA 0.027 4.147 4.120 -0.000 0.000 0.243 103 V C 1.451 177.466 176.094 -0.132 0.000 1.069 103 V CA 0.548 62.782 62.300 -0.111 0.000 1.089 103 V CB -0.184 31.585 31.823 -0.090 0.000 0.756 103 V HN 0.930 nan 8.190 nan 0.000 0.471 104 S N 2.520 118.118 115.700 -0.170 0.000 3.229 104 S HA -0.103 4.367 4.470 -0.000 0.000 0.319 104 S C -1.348 173.196 174.600 -0.092 0.000 0.897 104 S CA 0.312 58.421 58.200 -0.152 0.000 1.333 104 S CB -1.266 61.807 63.200 -0.212 0.000 0.914 104 S HN 0.776 nan 8.310 nan 0.000 0.498 105 P HA 0.233 nan 4.420 nan 0.000 0.269 105 P C -0.250 177.015 177.300 -0.058 0.000 1.209 105 P CA -0.056 63.003 63.100 -0.069 0.000 0.776 105 P CB 0.492 32.169 31.700 -0.038 0.000 0.876 106 R N 1.854 122.274 120.500 -0.134 0.000 2.483 106 R HA 0.531 4.871 4.340 -0.000 0.000 0.303 106 R C -0.966 175.097 176.300 -0.394 0.000 0.987 106 R CA -0.754 55.223 56.100 -0.206 0.000 0.881 106 R CB 1.178 31.329 30.300 -0.249 0.000 1.177 106 R HN 0.392 nan 8.270 nan 0.000 0.451 107 V N 1.118 120.783 119.914 -0.415 0.000 3.001 107 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 107 V C -1.542 174.205 176.094 -0.578 0.000 1.099 107 V CA -0.858 61.154 62.300 -0.481 0.000 0.989 107 V CB 1.806 33.557 31.823 -0.121 0.000 1.040 107 V HN 0.663 nan 8.190 nan 0.000 0.434 108 Y N 1.612 121.930 120.300 0.029 0.000 2.536 108 Y HA 0.766 5.316 4.550 -0.000 0.000 0.347 108 Y C -0.373 175.540 175.900 0.022 0.000 1.000 108 Y CA -1.413 56.655 58.100 -0.054 0.000 1.051 108 Y CB 1.787 40.133 38.460 -0.190 0.000 1.259 108 Y HN 0.742 nan 8.280 nan 0.000 0.468 109 L N 3.037 124.346 121.223 0.143 0.000 2.281 109 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 109 L C -1.029 175.953 176.870 0.186 0.000 1.074 109 L CA 0.011 54.917 54.840 0.110 0.000 0.817 109 L CB 0.097 42.185 42.059 0.049 0.000 1.168 109 L HN 0.562 nan 8.230 nan 0.000 0.434 110 L N 4.385 125.690 121.223 0.137 0.000 2.334 110 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 110 L C 0.484 177.398 176.870 0.073 0.000 1.036 110 L CA -0.781 54.120 54.840 0.103 0.000 0.807 110 L CB 1.377 43.412 42.059 -0.040 0.000 1.231 110 L HN 0.611 nan 8.230 nan 0.000 0.438 111 E N 0.904 121.138 120.200 0.057 0.000 2.409 111 E HA -0.091 4.259 4.350 -0.000 0.000 0.257 111 E C 0.566 177.223 176.600 0.094 0.000 1.150 111 E CA -0.021 56.411 56.400 0.053 0.000 0.942 111 E CB 0.762 30.484 29.700 0.037 0.000 0.979 111 E HN 0.579 nan 8.360 nan 0.000 0.447 112 E N 1.570 121.828 120.200 0.096 0.000 2.171 112 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 112 E C 1.343 178.040 176.600 0.162 0.000 0.997 112 E CA 1.871 58.383 56.400 0.187 0.000 0.810 112 E CB -0.046 29.717 29.700 0.105 0.000 0.738 112 E HN 0.506 nan 8.360 nan 0.000 0.467 113 N N 0.201 118.939 118.700 0.064 0.000 2.512 113 N HA -0.127 4.612 4.740 -0.000 0.000 0.183 113 N C 0.169 175.669 175.510 -0.016 0.000 1.073 113 N CA 1.040 54.102 53.050 0.018 0.000 0.911 113 N CB 0.039 38.532 38.487 0.010 0.000 0.964 113 N HN 0.114 nan 8.380 nan 0.000 0.447 114 K N -2.221 118.147 120.400 -0.053 0.000 3.529 114 K HA -0.203 4.117 4.320 -0.000 0.000 0.313 114 K C 0.259 176.836 176.600 -0.039 0.000 1.316 114 K CA 1.370 57.561 56.287 -0.160 0.000 0.988 114 K CB -0.877 31.470 32.500 -0.255 0.000 1.252 114 K HN 0.179 nan 8.250 nan 0.000 0.438 115 K N 1.353 121.747 120.400 -0.010 0.000 2.379 115 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 115 K C 0.559 177.093 176.600 -0.110 0.000 1.031 115 K CA 0.883 57.157 56.287 -0.022 0.000 1.037 115 K CB 0.253 32.735 32.500 -0.030 0.000 0.824 115 K HN 0.515 nan 8.250 nan 0.000 0.516 116 K N -0.461 119.864 120.400 -0.125 0.000 2.532 116 K HA 0.311 4.631 4.320 -0.000 0.000 0.265 116 K C -1.072 175.458 176.600 -0.117 0.000 0.948 116 K CA -0.908 55.278 56.287 -0.168 0.000 0.842 116 K CB 0.915 33.373 32.500 -0.070 0.000 1.392 116 K HN -0.339 nan 8.250 nan 0.000 0.436 117 Y N 0.960 121.254 120.300 -0.011 0.000 2.480 117 Y HA 0.051 4.601 4.550 -0.000 0.000 0.338 117 Y C 0.688 176.580 175.900 -0.014 0.000 1.220 117 Y CA -0.136 57.954 58.100 -0.016 0.000 1.430 117 Y CB 0.525 38.961 38.460 -0.040 0.000 1.311 117 Y HN 0.671 nan 8.280 nan 0.000 0.575 118 E N 3.022 123.318 120.200 0.161 0.000 2.159 118 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 118 E C -1.049 175.580 176.600 0.047 0.000 1.138 118 E CA -0.179 56.272 56.400 0.084 0.000 0.915 118 E CB -0.016 29.722 29.700 0.064 0.000 1.028 118 E HN 0.278 nan 8.360 nan 0.000 0.423 119 M N 5.249 124.863 119.600 0.024 0.000 2.146 119 M HA 0.226 4.706 4.480 -0.000 0.000 0.352 119 M C -0.515 175.659 176.300 -0.210 0.000 1.343 119 M CA -0.226 55.013 55.300 -0.102 0.000 1.115 119 M CB 0.059 32.610 32.600 -0.083 0.000 1.657 119 M HN 0.440 nan 8.290 nan 0.000 0.471 120 L N 4.468 125.527 121.223 -0.273 0.000 2.295 120 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 120 L C 0.192 176.822 176.870 -0.400 0.000 1.035 120 L CA -0.550 54.172 54.840 -0.195 0.000 0.806 120 L CB 0.926 42.955 42.059 -0.049 0.000 1.214 120 L HN 0.536 nan 8.230 nan 0.000 0.426 121 H N 5.625 124.701 119.070 0.008 0.000 2.683 121 H HA 0.236 4.792 4.556 -0.000 0.000 0.270 121 H C 0.591 175.918 175.328 -0.001 0.000 1.201 121 H CA -0.289 55.754 56.048 -0.009 0.000 1.277 121 H CB 1.367 31.133 29.762 0.007 0.000 1.400 121 H HN 0.621 nan 8.280 nan 0.000 0.504 122 L N 0.939 122.154 121.223 -0.014 0.000 2.446 122 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 122 L C 0.788 177.683 176.870 0.041 0.000 1.116 122 L CA 0.422 55.254 54.840 -0.014 0.000 0.844 122 L CB 0.000 41.874 42.059 -0.308 0.000 0.970 122 L HN 0.322 nan 8.230 nan 0.000 0.457 123 T N 0.958 115.521 114.554 0.014 0.000 2.866 123 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 123 T C 1.220 175.990 174.700 0.117 0.000 1.005 123 T CA 0.949 63.092 62.100 0.073 0.000 1.162 123 T CB 0.658 69.553 68.868 0.044 0.000 0.968 123 T HN 0.590 nan 8.240 nan 0.000 0.530 124 G N 2.668 111.558 108.800 0.149 0.000 2.159 124 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 124 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 124 G C 0.368 175.342 174.900 0.124 0.000 0.977 124 G CA 0.540 45.706 45.100 0.110 0.000 0.652 124 G HN 1.210 nan 8.290 nan 0.000 0.531 125 T N -3.019 111.654 114.554 0.198 0.000 2.807 125 T HA 0.755 5.105 4.350 -0.000 0.000 0.277 125 T C -0.492 174.354 174.700 0.244 0.000 1.006 125 T CA 0.087 62.303 62.100 0.193 0.000 1.006 125 T CB 2.921 71.906 68.868 0.195 0.000 1.274 125 T HN 0.516 nan 8.240 nan 0.000 0.569 126 E N -0.509 119.808 120.200 0.195 0.000 2.256 126 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 126 E C -2.019 174.743 176.600 0.270 0.000 0.892 126 E CA -1.028 55.461 56.400 0.149 0.000 0.775 126 E CB 1.747 31.467 29.700 0.034 0.000 1.207 126 E HN 0.562 nan 8.360 nan 0.000 0.420 127 F N 2.181 122.189 119.950 0.096 0.000 2.557 127 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 127 F C -1.317 174.529 175.800 0.076 0.000 1.141 127 F CA -0.297 57.797 58.000 0.155 0.000 0.922 127 F CB 1.982 41.176 39.000 0.323 0.000 1.194 127 F HN 0.324 nan 8.300 nan 0.000 0.443 128 S N 5.764 121.336 115.700 -0.212 0.000 2.542 128 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 128 S C -1.411 173.107 174.600 -0.137 0.000 1.089 128 S CA -0.504 57.606 58.200 -0.151 0.000 0.961 128 S CB 1.605 64.705 63.200 -0.166 0.000 1.062 128 S HN 0.547 nan 8.310 nan 0.000 0.483 129 F N -0.627 119.233 119.950 -0.149 0.000 2.645 129 F HA 0.759 5.285 4.527 -0.000 0.000 0.310 129 F C -1.310 174.415 175.800 -0.124 0.000 1.102 129 F CA -1.130 56.799 58.000 -0.118 0.000 0.952 129 F CB 0.822 39.804 39.000 -0.031 0.000 1.326 129 F HN 0.239 nan 8.300 nan 0.000 0.456 130 D N 1.445 121.851 120.400 0.009 0.000 2.185 130 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 130 D C -1.098 175.188 176.300 -0.024 0.000 1.027 130 D CA -0.315 53.606 54.000 -0.131 0.000 0.861 130 D CB 2.468 43.228 40.800 -0.065 0.000 1.202 130 D HN 0.612 nan 8.370 nan 0.000 0.453 131 V N 1.061 120.789 119.914 -0.309 0.000 3.007 131 V HA 0.363 4.483 4.120 -0.000 0.000 0.311 131 V C -1.431 174.449 176.094 -0.357 0.000 1.120 131 V CA -0.624 61.510 62.300 -0.276 0.000 0.980 131 V CB 2.307 33.985 31.823 -0.242 0.000 1.033 131 V HN 0.452 nan 8.190 nan 0.000 0.429 132 E N 5.865 125.939 120.200 -0.210 0.000 2.207 132 E HA 0.369 4.719 4.350 -0.000 0.000 0.250 132 E C -0.130 176.448 176.600 -0.037 0.000 0.890 132 E CA -0.449 55.892 56.400 -0.098 0.000 0.749 132 E CB 1.419 31.078 29.700 -0.068 0.000 1.193 132 E HN 0.573 nan 8.360 nan 0.000 0.423 133 M N 1.188 120.840 119.600 0.087 0.000 2.371 133 M HA 0.045 4.525 4.480 -0.000 0.000 0.246 133 M C 1.545 177.923 176.300 0.130 0.000 1.103 133 M CA 0.277 55.682 55.300 0.175 0.000 1.010 133 M CB 0.020 32.875 32.600 0.425 0.000 1.457 133 M HN 0.476 nan 8.290 nan 0.000 0.486 134 E N 2.328 122.582 120.200 0.090 0.000 2.097 134 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 134 E C 0.654 177.275 176.600 0.034 0.000 1.000 134 E CA 1.303 57.736 56.400 0.054 0.000 0.804 134 E CB 0.092 29.815 29.700 0.039 0.000 0.740 134 E HN 0.463 nan 8.360 nan 0.000 0.454 135 K N 0.291 120.708 120.400 0.028 0.000 2.665 135 K HA 0.156 4.476 4.320 -0.000 0.000 0.214 135 K C -0.105 176.510 176.600 0.026 0.000 1.032 135 K CA 0.011 56.310 56.287 0.019 0.000 1.198 135 K CB 0.043 32.548 32.500 0.010 0.000 0.941 135 K HN 0.064 nan 8.250 nan 0.000 0.491 136 L N 2.409 123.655 121.223 0.038 0.000 2.388 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.267 136 L C -2.454 174.429 176.870 0.022 0.000 0.995 136 L CA -2.166 52.698 54.840 0.039 0.000 0.864 136 L CB 1.279 43.377 42.059 0.065 0.000 1.216 136 L HN -0.072 nan 8.230 nan 0.000 0.430 137 P HA 0.165 nan 4.420 nan 0.000 0.282 137 P C -0.159 177.112 177.300 -0.048 0.000 1.287 137 P CA -0.707 62.378 63.100 -0.024 0.000 0.792 137 P CB 0.713 32.397 31.700 -0.027 0.000 1.163 138 c N -0.441 118.117 118.600 -0.070 0.000 2.494 138 c HA 0.287 4.857 4.570 -0.000 0.000 0.399 138 c C 2.111 176.128 174.090 -0.122 0.000 1.388 138 c CA 2.079 58.349 56.329 -0.099 0.000 1.657 138 c CB -1.618 40.834 42.510 -0.096 0.000 2.585 138 c HN 0.989 nan 8.230 nan 0.000 0.601 139 G N 2.525 111.231 108.800 -0.158 0.000 2.253 139 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 139 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 139 G C 0.096 174.908 174.900 -0.147 0.000 0.998 139 G CA 0.395 45.397 45.100 -0.164 0.000 0.621 139 G HN 0.579 nan 8.290 nan 0.000 0.524 140 M N 0.398 119.929 119.600 -0.115 0.000 2.291 140 M HA 0.541 5.021 4.480 -0.000 0.000 0.324 140 M C 0.013 176.166 176.300 -0.245 0.000 1.148 140 M CA -0.912 54.328 55.300 -0.100 0.000 1.104 140 M CB 1.233 33.824 32.600 -0.016 0.000 1.483 140 M HN 0.225 nan 8.290 nan 0.000 0.467 141 N N 0.593 119.095 118.700 -0.329 0.000 2.519 141 N HA 0.445 5.185 4.740 -0.000 0.000 0.286 141 N C -1.243 174.252 175.510 -0.026 0.000 1.079 141 N CA -0.162 52.684 53.050 -0.339 0.000 0.878 141 N CB 1.513 39.491 38.487 -0.847 0.000 1.375 141 N HN 0.783 nan 8.380 nan 0.000 0.514 142 G N 1.598 110.503 108.800 0.174 0.000 2.428 142 G HA2 0.669 4.629 3.960 -0.000 0.000 0.320 142 G HA3 0.669 4.629 3.960 -0.000 0.000 0.320 142 G C -0.736 174.563 174.900 0.665 0.000 1.098 142 G CA -0.417 44.923 45.100 0.399 0.000 0.984 142 G HN 0.615 nan 8.290 nan 0.000 0.444 143 A N 2.856 126.092 122.820 0.693 0.000 2.342 143 A HA 0.804 5.124 4.320 -0.000 0.000 0.323 143 A C -0.851 176.976 177.584 0.405 0.000 1.125 143 A CA -0.707 51.698 52.037 0.613 0.000 0.785 143 A CB 1.651 20.954 19.000 0.505 0.000 1.221 143 A HN 0.950 nan 8.150 nan 0.000 0.463 144 L N 3.581 124.959 121.223 0.259 0.000 2.372 144 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 144 L C -1.413 175.575 176.870 0.197 0.000 0.989 144 L CA -0.612 54.120 54.840 -0.181 0.000 0.841 144 L CB 1.037 42.543 42.059 -0.921 0.000 1.225 144 L HN 0.901 nan 8.230 nan 0.000 0.414 145 Y N 3.296 123.552 120.300 -0.073 0.000 2.744 145 Y HA 0.803 5.353 4.550 -0.000 0.000 0.330 145 Y C -2.041 173.814 175.900 -0.076 0.000 1.263 145 Y CA -1.822 56.264 58.100 -0.023 0.000 1.065 145 Y CB 1.129 39.644 38.460 0.091 0.000 1.306 145 Y HN 0.323 nan 8.280 nan 0.000 0.459 146 L N 1.329 122.524 121.223 -0.048 0.000 2.386 146 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 146 L C -0.502 176.309 176.870 -0.097 0.000 0.993 146 L CA -0.439 54.292 54.840 -0.182 0.000 0.819 146 L CB 2.425 44.359 42.059 -0.209 0.000 1.294 146 L HN 0.733 nan 8.230 nan 0.000 0.414 147 S N 0.459 116.046 115.700 -0.189 0.000 2.536 147 S HA 0.312 4.782 4.470 -0.000 0.000 0.287 147 S C -0.586 173.894 174.600 -0.200 0.000 1.101 147 S CA -0.602 57.495 58.200 -0.171 0.000 0.950 147 S CB 1.827 64.876 63.200 -0.250 0.000 1.056 147 S HN 0.596 nan 8.310 nan 0.000 0.481 148 E N 3.464 123.568 120.200 -0.160 0.000 1.979 148 E HA 0.197 4.547 4.350 -0.000 0.000 0.285 148 E C -0.577 175.942 176.600 -0.136 0.000 1.188 148 E CA -0.025 56.293 56.400 -0.136 0.000 1.214 148 E CB 0.068 29.711 29.700 -0.095 0.000 1.210 148 E HN 0.507 nan 8.360 nan 0.000 0.477 149 M N 3.115 122.609 119.600 -0.177 0.000 2.288 149 M HA 0.315 4.795 4.480 -0.000 0.000 0.334 149 M C -2.082 174.189 176.300 -0.049 0.000 1.150 149 M CA -2.058 53.145 55.300 -0.161 0.000 1.118 149 M CB 0.985 33.396 32.600 -0.316 0.000 1.501 149 M HN 0.167 nan 8.290 nan 0.000 0.462 150 P HA -0.031 nan 4.420 nan 0.000 0.267 150 P C -0.514 176.868 177.300 0.136 0.000 1.205 150 P CA 0.148 63.281 63.100 0.053 0.000 0.765 150 P CB 0.515 32.242 31.700 0.045 0.000 0.828 151 Q N 2.723 122.586 119.800 0.104 0.000 2.226 151 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 151 Q C 0.723 176.724 176.000 0.001 0.000 0.975 151 Q CA 1.714 57.593 55.803 0.128 0.000 0.866 151 Q CB -0.018 28.758 28.738 0.065 0.000 0.915 151 Q HN 0.476 nan 8.270 nan 0.000 0.440 152 D N -2.097 118.291 120.400 -0.019 0.000 2.368 152 D HA 0.115 4.755 4.640 -0.000 0.000 0.218 152 D C 0.893 177.146 176.300 -0.079 0.000 1.112 152 D CA 0.543 54.491 54.000 -0.086 0.000 0.834 152 D CB 0.193 40.970 40.800 -0.038 0.000 0.953 152 D HN 0.367 nan 8.370 nan 0.000 0.505 153 G N 0.013 108.808 108.800 -0.008 0.000 2.155 153 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 153 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 153 G C 1.170 176.112 174.900 0.070 0.000 0.983 153 G CA 0.450 45.597 45.100 0.078 0.000 0.676 153 G HN 1.405 nan 8.290 nan 0.000 0.528 154 G N -0.848 107.980 108.800 0.046 0.000 2.176 154 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 154 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 154 G C 1.021 175.938 174.900 0.028 0.000 0.986 154 G CA 1.143 46.266 45.100 0.039 0.000 0.643 154 G HN 0.954 nan 8.290 nan 0.000 0.522 155 K N 0.979 121.391 120.400 0.019 0.000 2.059 155 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 155 K C 2.868 179.472 176.600 0.007 0.000 1.050 155 K CA 2.280 58.574 56.287 0.012 0.000 0.927 155 K CB -0.239 32.261 32.500 -0.000 0.000 0.714 155 K HN 0.691 nan 8.250 nan 0.000 0.447 156 S N -0.269 115.434 115.700 0.004 0.000 2.515 156 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 156 S C 1.777 176.380 174.600 0.004 0.000 0.987 156 S CA 1.448 59.649 58.200 0.003 0.000 0.936 156 S CB -0.487 62.714 63.200 0.001 0.000 0.766 156 S HN 0.463 nan 8.310 nan 0.000 0.528 157 T N -1.574 112.985 114.554 0.008 0.000 3.085 157 T HA 0.234 4.584 4.350 -0.000 0.000 0.263 157 T C 0.655 175.358 174.700 0.004 0.000 1.127 157 T CA 0.547 62.650 62.100 0.005 0.000 1.103 157 T CB -0.295 68.577 68.868 0.007 0.000 0.921 157 T HN 0.455 nan 8.240 nan 0.000 0.510 158 S N -0.386 115.319 115.700 0.008 0.000 2.567 158 S HA 0.444 4.914 4.470 -0.000 0.000 0.270 158 S C 0.245 174.850 174.600 0.008 0.000 1.152 158 S CA -0.716 57.489 58.200 0.007 0.000 0.835 158 S CB 1.667 64.875 63.200 0.013 0.000 1.115 158 S HN 0.320 nan 8.310 nan 0.000 0.459 159 R N 1.983 122.486 120.500 0.005 0.000 2.236 159 R HA 0.201 4.540 4.340 -0.000 0.000 0.208 159 R C 0.691 176.995 176.300 0.007 0.000 1.036 159 R CA 1.534 57.636 56.100 0.004 0.000 1.001 159 R CB -0.261 30.040 30.300 0.001 0.000 0.896 159 R HN 0.573 nan 8.270 nan 0.000 0.464 160 N N 0.044 118.752 118.700 0.013 0.000 2.412 160 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 160 N C -0.260 175.266 175.510 0.027 0.000 1.101 160 N CA 0.420 53.482 53.050 0.020 0.000 0.881 160 N CB 0.524 39.028 38.487 0.028 0.000 0.969 160 N HN 0.070 nan 8.380 nan 0.000 0.459 161 S N 1.017 116.733 115.700 0.026 0.000 2.448 161 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 161 S C 0.942 175.552 174.600 0.017 0.000 1.195 161 S CA -0.329 57.889 58.200 0.030 0.000 1.051 161 S CB 0.442 63.663 63.200 0.035 0.000 0.948 161 S HN 0.095 nan 8.310 nan 0.000 0.493 162 K N 3.599 124.004 120.400 0.009 0.000 2.511 162 K HA 0.218 4.538 4.320 -0.000 0.000 0.209 162 K C 1.956 178.580 176.600 0.039 0.000 1.301 162 K CA 0.614 56.906 56.287 0.008 0.000 0.967 162 K CB -0.331 32.160 32.500 -0.015 0.000 1.109 162 K HN 0.543 nan 8.250 nan 0.000 0.561 163 A N 2.200 125.039 122.820 0.031 0.000 1.877 163 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 163 A C 1.264 178.976 177.584 0.212 0.000 1.186 163 A CA 1.968 54.083 52.037 0.130 0.000 0.620 163 A CB -0.957 18.058 19.000 0.025 0.000 0.822 163 A HN 0.447 nan 8.150 nan 0.000 0.443 164 G N -2.673 106.187 108.800 0.099 0.000 2.750 164 G HA2 0.138 4.098 3.960 -0.000 0.000 0.228 164 G HA3 0.138 4.098 3.960 -0.000 0.000 0.228 164 G C 0.936 175.833 174.900 -0.005 0.000 1.367 164 G CA 0.668 45.789 45.100 0.035 0.000 0.871 164 G HN 1.510 nan 8.290 nan 0.000 0.560 165 A N -1.555 121.133 122.820 -0.221 0.000 2.014 165 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 165 A C 2.053 179.494 177.584 -0.238 0.000 1.163 165 A CA 2.310 53.980 52.037 -0.612 0.000 0.652 165 A CB -0.441 17.760 19.000 -1.332 0.000 0.808 165 A HN 1.523 nan 8.150 nan 0.000 0.449 166 Y N -0.949 119.195 120.300 -0.259 0.000 2.241 166 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 166 Y C 1.155 176.926 175.900 -0.213 0.000 1.166 166 Y CA 1.974 59.917 58.100 -0.262 0.000 1.203 166 Y CB -0.141 38.102 38.460 -0.362 0.000 0.977 166 Y HN 0.403 nan 8.280 nan 0.000 0.529 167 Y N -0.504 119.900 120.300 0.174 0.000 2.636 167 Y HA 0.356 4.906 4.550 -0.000 0.000 0.260 167 Y C 1.400 177.301 175.900 0.001 0.000 1.177 167 Y CA -0.254 57.801 58.100 -0.075 0.000 1.209 167 Y CB 0.542 38.885 38.460 -0.195 0.000 1.166 167 Y HN 0.123 nan 8.280 nan 0.000 0.531 168 G N 0.493 109.506 108.800 0.354 0.000 2.176 168 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.252 168 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.252 168 G C 0.413 175.594 174.900 0.469 0.000 1.024 168 G CA 0.120 45.562 45.100 0.570 0.000 0.755 168 G HN 0.646 nan 8.290 nan 0.000 0.507 169 A N -1.120 121.887 122.820 0.311 0.000 2.272 169 A HA 0.883 5.203 4.320 -0.000 0.000 0.275 169 A C 1.905 179.630 177.584 0.235 0.000 1.096 169 A CA 1.075 53.249 52.037 0.228 0.000 0.822 169 A CB 0.465 19.549 19.000 0.139 0.000 1.088 169 A HN 2.304 nan 8.150 nan 0.000 0.495 170 G N -2.086 106.823 108.800 0.181 0.000 2.141 170 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 170 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 170 G C 0.054 174.982 174.900 0.046 0.000 0.982 170 G CA 0.414 45.587 45.100 0.122 0.000 0.662 170 G HN 1.433 nan 8.290 nan 0.000 0.527 171 Y N 1.403 121.688 120.300 -0.025 0.000 2.578 171 Y HA 0.361 4.911 4.550 -0.000 0.000 0.339 171 Y C 1.069 176.980 175.900 0.018 0.000 1.231 171 Y CA 0.258 58.325 58.100 -0.054 0.000 1.461 171 Y CB 0.378 38.911 38.460 0.123 0.000 1.323 171 Y HN 0.927 nan 8.280 nan 0.000 0.590 172 c N 3.437 121.487 118.600 -0.917 0.000 3.311 172 c HA 0.864 5.434 4.570 -0.000 0.000 0.325 172 c C -1.436 172.174 174.090 -0.799 0.000 1.352 172 c CA -0.640 55.338 56.329 -0.584 0.000 1.308 172 c CB 1.271 43.626 42.510 -0.258 0.000 1.619 172 c HN 0.971 nan 8.230 nan 0.000 0.469 173 D N -0.756 119.413 120.400 -0.386 0.000 2.713 173 D HA 0.559 5.199 4.640 -0.000 0.000 0.306 173 D C 0.133 176.316 176.300 -0.195 0.000 1.299 173 D CA -0.053 53.799 54.000 -0.247 0.000 0.823 173 D CB 1.000 41.748 40.800 -0.087 0.000 1.353 173 D HN 1.089 nan 8.370 nan 0.000 0.447 174 A N -0.700 121.991 122.820 -0.215 0.000 2.235 174 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 174 A C 1.185 178.616 177.584 -0.255 0.000 1.172 174 A CA 0.614 52.526 52.037 -0.208 0.000 0.786 174 A CB -0.508 18.380 19.000 -0.186 0.000 0.804 174 A HN 0.370 nan 8.150 nan 0.000 0.479 175 Q N -1.903 117.676 119.800 -0.368 0.000 2.424 175 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 175 Q C 0.683 176.381 176.000 -0.504 0.000 0.933 175 Q CA 0.506 55.974 55.803 -0.558 0.000 0.929 175 Q CB -0.622 27.423 28.738 -1.155 0.000 1.037 175 Q HN 0.641 nan 8.270 nan 0.000 0.511 176 c N 1.780 120.195 118.600 -0.309 0.000 4.350 176 c HA -0.197 4.373 4.570 -0.000 0.000 0.302 176 c C 0.002 174.020 174.090 -0.120 0.000 1.390 176 c CA -0.379 55.855 56.329 -0.158 0.000 2.016 176 c CB -3.028 39.422 42.510 -0.100 0.000 1.271 176 c HN 0.320 nan 8.230 nan 0.000 0.760 177 Y N -0.730 119.553 120.300 -0.029 0.000 2.480 177 Y HA 0.349 4.899 4.550 -0.000 0.000 0.338 177 Y C 0.836 176.605 175.900 -0.218 0.000 1.220 177 Y CA 0.022 58.037 58.100 -0.143 0.000 1.430 177 Y CB 0.374 38.779 38.460 -0.092 0.000 1.311 177 Y HN 0.152 nan 8.280 nan 0.000 0.575 178 V N 3.863 123.683 119.914 -0.157 0.000 2.405 178 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 178 V C 0.189 176.102 176.094 -0.302 0.000 1.048 178 V CA -0.375 61.809 62.300 -0.194 0.000 0.966 178 V CB -0.159 31.550 31.823 -0.190 0.000 1.015 178 V HN 0.892 nan 8.190 nan 0.000 0.477 179 T N 3.882 118.341 114.554 -0.158 0.000 2.918 179 T HA 0.479 4.829 4.350 -0.000 0.000 0.286 179 T C -1.738 172.914 174.700 -0.080 0.000 1.026 179 T CA -2.192 59.844 62.100 -0.106 0.000 1.031 179 T CB 2.193 71.106 68.868 0.076 0.000 1.046 179 T HN 0.354 nan 8.240 nan 0.000 0.479 180 P HA 0.024 nan 4.420 nan 0.000 0.218 180 P C -0.200 176.788 177.300 -0.520 0.000 1.148 180 P CA 0.881 63.824 63.100 -0.262 0.000 0.822 180 P CB -0.054 31.516 31.700 -0.217 0.000 0.784 181 F N -0.732 119.239 119.950 0.035 0.000 2.522 181 F HA 0.571 5.098 4.527 -0.000 0.000 0.324 181 F C 0.413 176.242 175.800 0.048 0.000 1.077 181 F CA -1.088 56.937 58.000 0.041 0.000 0.944 181 F CB 2.041 41.076 39.000 0.058 0.000 1.175 181 F HN -0.315 nan 8.300 nan 0.000 0.468 182 I N 3.208 123.899 120.570 0.201 0.000 2.571 182 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 182 I C -0.591 175.594 176.117 0.114 0.000 1.115 182 I CA -0.372 61.000 61.300 0.119 0.000 1.045 182 I CB 1.103 39.125 38.000 0.037 0.000 1.238 182 I HN 0.687 nan 8.210 nan 0.000 0.424 183 N N 5.161 123.921 118.700 0.100 0.000 2.708 183 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 183 N C 0.837 176.405 175.510 0.097 0.000 1.097 183 N CA 1.469 54.567 53.050 0.080 0.000 0.710 183 N CB -0.916 37.599 38.487 0.045 0.000 1.032 183 N HN 1.218 nan 8.380 nan 0.000 0.551 184 G N -2.253 106.627 108.800 0.133 0.000 2.148 184 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 184 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 184 G C 0.124 175.111 174.900 0.146 0.000 0.981 184 G CA 1.038 46.202 45.100 0.106 0.000 0.670 184 G HN 1.307 nan 8.290 nan 0.000 0.528 185 V N -2.763 117.281 119.914 0.217 0.000 3.040 185 V HA 0.968 5.088 4.120 -0.000 0.000 0.312 185 V C 0.775 177.033 176.094 0.274 0.000 1.115 185 V CA -0.406 62.031 62.300 0.227 0.000 0.998 185 V CB 1.591 33.477 31.823 0.104 0.000 1.042 185 V HN 1.474 nan 8.190 nan 0.000 0.433 186 G N 1.152 110.047 108.800 0.157 0.000 2.305 186 G HA2 0.127 4.087 3.960 -0.000 0.000 0.243 186 G HA3 0.127 4.087 3.960 -0.000 0.000 0.243 186 G C 0.162 174.976 174.900 -0.143 0.000 1.288 186 G CA 0.068 45.073 45.100 -0.158 0.000 0.901 186 G HN 1.056 nan 8.290 nan 0.000 0.516 187 N N 2.861 121.424 118.700 -0.229 0.000 3.303 187 N HA 0.009 4.749 4.740 -0.000 0.000 0.304 187 N C 1.817 177.246 175.510 -0.136 0.000 1.302 187 N CA -0.743 52.222 53.050 -0.141 0.000 1.213 187 N CB -0.120 38.292 38.487 -0.126 0.000 1.481 187 N HN 0.346 nan 8.380 nan 0.000 0.546 188 I N 0.311 120.814 120.570 -0.112 0.000 2.236 188 I HA -0.301 3.869 4.170 -0.000 0.000 0.249 188 I C 1.466 177.536 176.117 -0.078 0.000 1.102 188 I CA 1.377 62.623 61.300 -0.091 0.000 1.365 188 I CB -0.618 37.343 38.000 -0.065 0.000 1.051 188 I HN 0.434 nan 8.210 nan 0.000 0.420 189 K N 0.600 120.956 120.400 -0.074 0.000 2.487 189 K HA 0.187 4.507 4.320 -0.000 0.000 0.192 189 K C 1.048 177.605 176.600 -0.071 0.000 1.027 189 K CA 0.546 56.792 56.287 -0.067 0.000 1.054 189 K CB -0.047 32.413 32.500 -0.065 0.000 0.824 189 K HN 0.466 nan 8.250 nan 0.000 0.510 190 G N 2.659 111.409 108.800 -0.084 0.000 2.314 190 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 190 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 190 G C -0.442 174.411 174.900 -0.078 0.000 1.059 190 G CA 0.170 45.217 45.100 -0.087 0.000 0.982 190 G HN 0.356 nan 8.290 nan 0.000 0.505 191 Q N -0.662 119.091 119.800 -0.078 0.000 2.256 191 Q HA 0.561 4.901 4.340 -0.000 0.000 0.232 191 Q C 1.011 176.974 176.000 -0.062 0.000 0.965 191 Q CA -0.114 55.647 55.803 -0.071 0.000 0.908 191 Q CB 1.103 29.787 28.738 -0.089 0.000 1.209 191 Q HN 0.499 nan 8.270 nan 0.000 0.489 192 G N -0.112 108.661 108.800 -0.045 0.000 2.415 192 G HA2 0.377 4.337 3.960 -0.000 0.000 0.269 192 G HA3 0.377 4.337 3.960 -0.000 0.000 0.269 192 G C -0.642 174.245 174.900 -0.021 0.000 1.209 192 G CA -0.478 44.602 45.100 -0.034 0.000 0.835 192 G HN 0.367 nan 8.290 nan 0.000 0.534 193 V N 2.114 122.023 119.914 -0.009 0.000 2.304 193 V HA 0.191 4.311 4.120 -0.000 0.000 0.262 193 V C 0.141 176.219 176.094 -0.027 0.000 1.061 193 V CA -0.827 61.470 62.300 -0.005 0.000 0.872 193 V CB -0.303 31.534 31.823 0.024 0.000 1.077 193 V HN 0.791 nan 8.190 nan 0.000 0.480 194 c N 3.938 122.535 118.600 -0.006 0.000 2.365 194 c HA 0.936 5.506 4.570 -0.000 0.000 0.349 194 c C 0.437 174.507 174.090 -0.032 0.000 1.191 194 c CA -0.893 55.421 56.329 -0.025 0.000 2.114 194 c CB 0.514 43.042 42.510 0.030 0.000 2.367 194 c HN 1.097 nan 8.230 nan 0.000 0.530 195 c N 1.148 119.702 118.600 -0.076 0.000 3.268 195 c HA 0.391 4.961 4.570 -0.000 0.000 0.374 195 c C -0.973 173.067 174.090 -0.084 0.000 1.126 195 c CA -0.905 55.376 56.329 -0.079 0.000 1.162 195 c CB -0.133 42.315 42.510 -0.104 0.000 1.503 195 c HN 0.909 nan 8.230 nan 0.000 0.538 196 N N 1.821 120.483 118.700 -0.064 0.000 2.292 196 N HA 0.179 4.919 4.740 -0.000 0.000 0.242 196 N C -0.296 175.193 175.510 -0.035 0.000 1.243 196 N CA 1.206 54.232 53.050 -0.040 0.000 0.851 196 N CB 0.529 38.989 38.487 -0.045 0.000 1.093 196 N HN 0.872 nan 8.380 nan 0.000 0.450 197 E N 1.584 121.799 120.200 0.024 0.000 2.321 197 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 197 E C -1.757 174.933 176.600 0.150 0.000 0.902 197 E CA -0.688 55.747 56.400 0.059 0.000 0.758 197 E CB 1.284 30.991 29.700 0.011 0.000 1.213 197 E HN 0.235 nan 8.360 nan 0.000 0.426 198 L N 4.409 125.709 121.223 0.127 0.000 2.337 198 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 198 L C -1.392 175.604 176.870 0.209 0.000 1.018 198 L CA -0.403 54.513 54.840 0.126 0.000 0.876 198 L CB 1.121 43.154 42.059 -0.044 0.000 1.236 198 L HN 0.424 nan 8.230 nan 0.000 0.436 199 D N 5.743 126.317 120.400 0.291 0.000 2.393 199 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 199 D C 1.422 177.902 176.300 0.300 0.000 1.192 199 D CA 0.216 54.406 54.000 0.318 0.000 0.882 199 D CB 1.233 42.231 40.800 0.331 0.000 1.038 199 D HN 0.543 nan 8.370 nan 0.000 0.499 200 I N 0.743 121.498 120.570 0.309 0.000 2.406 200 I HA -0.034 4.136 4.170 -0.000 0.000 0.249 200 I C 0.866 177.323 176.117 0.566 0.000 1.122 200 I CA 0.642 62.165 61.300 0.372 0.000 1.431 200 I CB 0.445 38.619 38.000 0.289 0.000 1.087 200 I HN 0.314 nan 8.210 nan 0.000 0.424 201 W N 2.297 123.783 121.300 0.309 0.000 2.802 201 W HA 0.391 5.051 4.660 -0.000 0.000 0.331 201 W C -1.293 175.452 176.519 0.378 0.000 1.021 201 W CA -0.470 57.110 57.345 0.392 0.000 1.259 201 W CB 1.495 31.259 29.460 0.507 0.000 1.323 201 W HN -0.084 nan 8.180 nan 0.000 0.432 202 E N 4.094 124.296 120.200 0.002 0.000 2.235 202 E HA 0.617 4.967 4.350 -0.000 0.000 0.252 202 E C -0.538 175.925 176.600 -0.227 0.000 0.886 202 E CA -0.186 56.262 56.400 0.079 0.000 0.767 202 E CB 1.778 31.699 29.700 0.368 0.000 1.205 202 E HN 0.419 nan 8.360 nan 0.000 0.421 203 A N 3.368 126.019 122.820 -0.282 0.000 2.568 203 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 203 A C -1.320 176.253 177.584 -0.019 0.000 1.159 203 A CA -0.870 51.005 52.037 -0.270 0.000 0.679 203 A CB 1.549 20.219 19.000 -0.550 0.000 1.285 203 A HN 0.630 nan 8.150 nan 0.000 0.428 204 N N -2.128 116.602 118.700 0.050 0.000 3.204 204 N HA 0.382 5.122 4.740 -0.000 0.000 0.285 204 N C 0.346 175.991 175.510 0.224 0.000 1.536 204 N CA 0.097 53.207 53.050 0.100 0.000 0.832 204 N CB 0.681 39.159 38.487 -0.015 0.000 1.645 204 N HN 0.727 nan 8.380 nan 0.000 0.586 205 S N -1.436 114.346 115.700 0.137 0.000 2.555 205 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 205 S C 0.802 175.332 174.600 -0.117 0.000 0.978 205 S CA 0.222 58.460 58.200 0.064 0.000 0.934 205 S CB -0.356 62.847 63.200 0.005 0.000 0.766 205 S HN 0.526 nan 8.310 nan 0.000 0.533 206 R N 1.222 121.699 120.500 -0.038 0.000 2.254 206 R HA 0.569 4.909 4.340 -0.000 0.000 0.193 206 R C 0.525 176.845 176.300 0.033 0.000 0.929 206 R CA 0.741 56.779 56.100 -0.103 0.000 1.038 206 R CB -0.353 29.895 30.300 -0.086 0.000 1.009 206 R HN 0.470 nan 8.270 nan 0.000 0.512 207 A N 0.559 123.498 122.820 0.199 0.000 2.589 207 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 207 A C -1.047 176.574 177.584 0.061 0.000 1.062 207 A CA -0.492 51.661 52.037 0.193 0.000 0.686 207 A CB 1.601 20.619 19.000 0.029 0.000 1.282 207 A HN 0.038 nan 8.150 nan 0.000 0.404 208 T N 0.451 114.945 114.554 -0.100 0.000 2.893 208 T HA 0.722 5.072 4.350 -0.000 0.000 0.291 208 T C -0.922 173.756 174.700 -0.036 0.000 1.028 208 T CA -0.318 61.565 62.100 -0.362 0.000 0.995 208 T CB 1.424 69.831 68.868 -0.770 0.000 1.051 208 T HN 0.825 nan 8.240 nan 0.000 0.470 209 H N 0.298 119.272 119.070 -0.160 0.000 2.806 209 H HA 0.715 5.271 4.556 -0.000 0.000 0.367 209 H C -1.429 173.976 175.328 0.129 0.000 1.136 209 H CA -0.766 55.327 56.048 0.074 0.000 1.178 209 H CB 0.989 30.878 29.762 0.212 0.000 1.718 209 H HN 0.562 nan 8.280 nan 0.000 0.540 210 I N 2.978 123.446 120.570 -0.171 0.000 2.509 210 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 210 I C -0.942 175.087 176.117 -0.146 0.000 1.020 210 I CA -0.863 60.435 61.300 -0.005 0.000 1.088 210 I CB 2.017 40.047 38.000 0.051 0.000 1.267 210 I HN 0.751 nan 8.210 nan 0.000 0.430 211 A N 6.966 129.805 122.820 0.033 0.000 2.495 211 A HA 0.536 4.856 4.320 -0.000 0.000 0.297 211 A C -2.992 174.600 177.584 0.013 0.000 1.036 211 A CA -0.969 51.038 52.037 -0.050 0.000 0.982 211 A CB 0.848 19.792 19.000 -0.093 0.000 1.476 211 A HN 0.317 nan 8.150 nan 0.000 0.393 212 P HA 0.277 nan 4.420 nan 0.000 0.276 212 P C -0.933 176.450 177.300 0.138 0.000 1.235 212 P CA 0.479 63.667 63.100 0.145 0.000 0.772 212 P CB 0.282 32.123 31.700 0.234 0.000 0.871 213 H N 3.918 123.084 119.070 0.161 0.000 2.791 213 H HA 0.261 4.817 4.556 -0.000 0.000 0.272 213 H C -2.233 173.139 175.328 0.073 0.000 1.188 213 H CA -2.059 54.073 56.048 0.141 0.000 1.436 213 H CB 1.344 31.144 29.762 0.063 0.000 1.467 213 H HN 0.318 nan 8.280 nan 0.000 0.500 214 P HA 0.080 nan 4.420 nan 0.000 0.272 214 P C -0.139 177.153 177.300 -0.014 0.000 1.223 214 P CA -0.182 62.920 63.100 0.003 0.000 0.784 214 P CB 1.059 32.666 31.700 -0.155 0.000 0.923 215 c N 1.076 119.646 118.600 -0.050 0.000 2.626 215 c HA 0.278 4.848 4.570 -0.000 0.000 0.310 215 c C 1.746 175.773 174.090 -0.105 0.000 1.191 215 c CA -0.144 56.140 56.329 -0.074 0.000 1.517 215 c CB 1.467 43.931 42.510 -0.077 0.000 2.102 215 c HN 0.634 nan 8.230 nan 0.000 0.479 216 S N 0.386 116.008 115.700 -0.129 0.000 2.607 216 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 216 S C 0.223 174.718 174.600 -0.175 0.000 0.969 216 S CA 0.483 58.600 58.200 -0.139 0.000 0.927 216 S CB -0.265 62.854 63.200 -0.135 0.000 0.772 216 S HN 0.706 nan 8.310 nan 0.000 0.533 217 K N 2.684 122.956 120.400 -0.214 0.000 2.292 217 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 217 K C -3.114 173.417 176.600 -0.115 0.000 0.940 217 K CA -2.445 53.699 56.287 -0.239 0.000 0.811 217 K CB 1.464 33.654 32.500 -0.516 0.000 1.120 217 K HN 0.071 nan 8.250 nan 0.000 0.428 218 P HA 0.149 nan 4.420 nan 0.000 0.274 218 P C 0.541 177.841 177.300 -0.001 0.000 1.231 218 P CA 0.290 63.372 63.100 -0.030 0.000 0.790 218 P CB 0.637 32.326 31.700 -0.019 0.000 0.951 219 G N 1.468 110.262 108.800 -0.010 0.000 2.633 219 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 219 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 219 G C -0.766 174.142 174.900 0.012 0.000 1.310 219 G CA -0.194 44.904 45.100 -0.003 0.000 0.914 219 G HN 0.726 nan 8.290 nan 0.000 0.569 220 L N 0.268 121.502 121.223 0.017 0.000 2.313 220 L HA 0.667 5.007 4.340 -0.000 0.000 0.282 220 L C -0.430 176.494 176.870 0.090 0.000 1.092 220 L CA -0.892 53.962 54.840 0.023 0.000 0.831 220 L CB 0.515 42.568 42.059 -0.009 0.000 1.159 220 L HN 0.654 nan 8.230 nan 0.000 0.442 221 Y N 4.012 124.283 120.300 -0.050 0.000 2.338 221 Y HA 0.534 5.084 4.550 -0.000 0.000 0.333 221 Y C 0.375 176.250 175.900 -0.041 0.000 0.968 221 Y CA -0.874 57.202 58.100 -0.040 0.000 1.123 221 Y CB 1.789 40.224 38.460 -0.041 0.000 1.165 221 Y HN 0.587 nan 8.280 nan 0.000 0.452 222 G N 5.354 113.943 108.800 -0.351 0.000 2.394 222 G HA2 0.371 4.331 3.960 -0.000 0.000 0.298 222 G HA3 0.371 4.331 3.960 -0.000 0.000 0.298 222 G C -0.151 174.554 174.900 -0.325 0.000 1.087 222 G CA -0.298 44.648 45.100 -0.255 0.000 1.035 222 G HN 0.948 nan 8.290 nan 0.000 0.420 223 c N 1.701 120.277 118.600 -0.040 0.000 2.443 223 c HA 0.920 5.490 4.570 -0.000 0.000 0.369 223 c C 0.517 174.610 174.090 0.005 0.000 1.241 223 c CA -0.754 55.628 56.329 0.087 0.000 2.413 223 c CB 1.052 43.661 42.510 0.165 0.000 2.451 223 c HN 0.599 nan 8.230 nan 0.000 0.595 224 T N 1.474 116.047 114.554 0.031 0.000 2.893 224 T HA 0.710 5.060 4.350 -0.000 0.000 0.293 224 T C 0.760 175.469 174.700 0.014 0.000 1.027 224 T CA 0.844 62.945 62.100 0.002 0.000 0.988 224 T CB 1.202 70.064 68.868 -0.011 0.000 1.043 224 T HN 2.078 nan 8.240 nan 0.000 0.461 225 G N 2.801 111.602 108.800 0.001 0.000 2.634 225 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.309 225 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.309 225 G C 0.558 175.462 174.900 0.007 0.000 1.265 225 G CA 0.736 45.837 45.100 0.002 0.000 0.998 225 G HN 0.720 nan 8.290 nan 0.000 0.551 226 D N 1.191 121.596 120.400 0.007 0.000 2.351 226 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 226 D C 2.260 178.564 176.300 0.008 0.000 0.968 226 D CA 1.219 55.222 54.000 0.005 0.000 0.899 226 D CB -0.191 40.611 40.800 0.003 0.000 0.907 226 D HN 0.696 nan 8.370 nan 0.000 0.514 227 E N -0.464 119.750 120.200 0.023 0.000 2.204 227 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 227 E C 1.561 178.173 176.600 0.021 0.000 0.989 227 E CA 0.600 57.020 56.400 0.033 0.000 0.824 227 E CB 0.071 29.832 29.700 0.102 0.000 0.756 227 E HN 0.310 nan 8.360 nan 0.000 0.477 228 c N 0.541 119.151 118.600 0.016 0.000 2.562 228 c HA 0.164 4.734 4.570 -0.000 0.000 0.266 228 c C 1.440 175.519 174.090 -0.018 0.000 1.382 228 c CA -0.281 56.046 56.329 -0.004 0.000 1.742 228 c CB -1.130 41.376 42.510 -0.007 0.000 1.812 228 c HN 0.328 nan 8.230 nan 0.000 0.559 229 G N -0.065 108.729 108.800 -0.011 0.000 2.531 229 G HA2 0.370 4.330 3.960 -0.000 0.000 0.281 229 G HA3 0.370 4.330 3.960 -0.000 0.000 0.281 229 G C 0.965 175.858 174.900 -0.013 0.000 1.382 229 G CA 0.029 45.124 45.100 -0.010 0.000 1.045 229 G HN 0.208 nan 8.290 nan 0.000 0.533 230 S N -0.357 115.340 115.700 -0.006 0.000 2.374 230 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 230 S C 2.143 176.740 174.600 -0.004 0.000 1.037 230 S CA 1.821 60.019 58.200 -0.003 0.000 1.024 230 S CB -0.209 62.992 63.200 0.002 0.000 0.861 230 S HN 0.523 nan 8.310 nan 0.000 0.456 231 S N 0.781 116.477 115.700 -0.006 0.000 2.583 231 S HA 0.410 4.880 4.470 -0.000 0.000 0.239 231 S C 0.790 175.381 174.600 -0.016 0.000 0.966 231 S CA -0.269 57.925 58.200 -0.009 0.000 0.973 231 S CB 0.637 63.833 63.200 -0.007 0.000 0.794 231 S HN 0.494 nan 8.310 nan 0.000 0.463 232 G N 2.445 111.234 108.800 -0.019 0.000 2.666 232 G HA2 0.441 4.401 3.960 -0.000 0.000 0.207 232 G HA3 0.441 4.401 3.960 -0.000 0.000 0.207 232 G C 0.861 175.734 174.900 -0.045 0.000 1.481 232 G CA -0.431 44.654 45.100 -0.026 0.000 1.071 232 G HN 0.430 nan 8.290 nan 0.000 0.572 233 I N -2.515 118.017 120.570 -0.062 0.000 3.419 233 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 233 I C 0.252 176.318 176.117 -0.086 0.000 1.268 233 I CA -0.215 61.023 61.300 -0.104 0.000 1.414 233 I CB -0.262 37.622 38.000 -0.193 0.000 1.074 233 I HN -0.006 nan 8.210 nan 0.000 0.457 234 c N 1.443 120.009 118.600 -0.058 0.000 2.493 234 c HA 0.418 4.988 4.570 -0.000 0.000 0.326 234 c C -0.092 173.995 174.090 -0.005 0.000 1.200 234 c CA -0.548 55.757 56.329 -0.040 0.000 1.739 234 c CB 1.242 43.718 42.510 -0.056 0.000 2.300 234 c HN 0.383 nan 8.230 nan 0.000 0.500 235 D N 1.568 121.995 120.400 0.045 0.000 2.402 235 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 235 D C 0.987 177.387 176.300 0.167 0.000 1.226 235 D CA 0.175 54.235 54.000 0.100 0.000 0.918 235 D CB 0.511 41.397 40.800 0.145 0.000 1.043 235 D HN 0.469 nan 8.370 nan 0.000 0.506 236 K N 2.472 122.923 120.400 0.085 0.000 2.057 236 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 236 K C 1.827 178.529 176.600 0.170 0.000 1.049 236 K CA 1.351 57.676 56.287 0.062 0.000 0.931 236 K CB -0.007 32.479 32.500 -0.022 0.000 0.714 236 K HN 0.426 nan 8.250 nan 0.000 0.440 237 A N 1.238 124.118 122.820 0.099 0.000 1.897 237 A HA 0.155 4.475 4.320 -0.000 0.000 0.215 237 A C 1.119 178.668 177.584 -0.058 0.000 1.181 237 A CA 1.233 53.288 52.037 0.029 0.000 0.620 237 A CB -0.763 18.234 19.000 -0.006 0.000 0.821 237 A HN 0.441 nan 8.150 nan 0.000 0.443 238 G N -2.370 106.361 108.800 -0.114 0.000 2.781 238 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.683 238 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.683 238 G C -0.057 174.670 174.900 -0.288 0.000 1.390 238 G CA -0.265 44.547 45.100 -0.480 0.000 0.850 238 G HN 1.536 nan 8.290 nan 0.000 0.557 239 c N 2.585 120.926 118.600 -0.430 0.000 2.176 239 c HA 0.754 5.324 4.570 -0.000 0.000 0.329 239 c C 1.311 175.272 174.090 -0.215 0.000 1.113 239 c CA 0.593 56.642 56.329 -0.467 0.000 1.562 239 c CB -1.298 40.571 42.510 -1.069 0.000 2.040 239 c HN 1.653 nan 8.230 nan 0.000 0.460 240 G N 4.652 113.401 108.800 -0.085 0.000 2.507 240 G HA2 0.450 4.410 3.960 -0.000 0.000 0.271 240 G HA3 0.450 4.410 3.960 -0.000 0.000 0.271 240 G C -1.030 173.885 174.900 0.024 0.000 1.189 240 G CA -0.267 44.767 45.100 -0.111 0.000 0.859 240 G HN 0.868 nan 8.290 nan 0.000 0.542 241 W N 2.954 124.058 121.300 -0.327 0.000 2.591 241 W HA 0.415 5.075 4.660 0.000 0.000 0.311 241 W C -1.468 174.895 176.519 -0.260 0.000 1.003 241 W CA -0.946 56.252 57.345 -0.245 0.000 1.332 241 W CB 1.581 30.848 29.460 -0.322 0.000 1.272 241 W HN 0.469 nan 8.180 nan 0.000 0.412 242 N N 3.509 122.026 118.700 -0.304 0.000 2.504 242 N HA 0.123 4.863 4.740 -0.000 0.000 0.280 242 N C 0.533 175.858 175.510 -0.308 0.000 1.052 242 N CA -0.126 52.871 53.050 -0.088 0.000 0.887 242 N CB 0.658 39.239 38.487 0.156 0.000 1.323 242 N HN 0.502 nan 8.380 nan 0.000 0.509 243 H N 1.835 120.800 119.070 -0.175 0.000 2.394 243 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 243 H C 1.117 176.389 175.328 -0.095 0.000 1.113 243 H CA 2.072 58.023 56.048 -0.162 0.000 1.277 243 H CB 0.428 30.216 29.762 0.043 0.000 1.370 243 H HN 0.558 nan 8.280 nan 0.000 0.506 244 N N 0.471 119.232 118.700 0.101 0.000 2.120 244 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 244 N C 1.708 177.213 175.510 -0.009 0.000 1.024 244 N CA 0.977 54.068 53.050 0.067 0.000 0.852 244 N CB -0.176 38.360 38.487 0.081 0.000 1.003 244 N HN 0.421 nan 8.380 nan 0.000 0.424 245 R N 0.627 121.092 120.500 -0.059 0.000 2.189 245 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 245 R C 1.251 177.459 176.300 -0.153 0.000 1.092 245 R CA 0.777 56.825 56.100 -0.087 0.000 0.989 245 R CB -0.250 30.010 30.300 -0.066 0.000 0.876 245 R HN 0.370 nan 8.270 nan 0.000 0.457 246 I N -2.188 118.232 120.570 -0.250 0.000 3.884 246 I HA 0.273 4.443 4.170 -0.000 0.000 0.330 246 I C -0.202 175.840 176.117 -0.124 0.000 1.451 246 I CA -0.450 60.698 61.300 -0.253 0.000 1.165 246 I CB 0.063 37.762 38.000 -0.502 0.000 1.097 246 I HN -0.079 nan 8.210 nan 0.000 0.404 247 N N 1.030 119.693 118.700 -0.061 0.000 2.756 247 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 247 N C -0.883 174.653 175.510 0.044 0.000 1.062 247 N CA 0.828 53.876 53.050 -0.002 0.000 0.696 247 N CB -1.070 37.413 38.487 -0.007 0.000 0.946 247 N HN 0.313 nan 8.380 nan 0.000 0.548 248 V N 1.337 121.303 119.914 0.087 0.000 2.405 248 V HA 0.186 4.306 4.120 -0.000 0.000 0.253 248 V C 1.538 177.754 176.094 0.203 0.000 0.963 248 V CA 0.118 62.514 62.300 0.161 0.000 1.003 248 V CB 0.541 32.507 31.823 0.238 0.000 1.251 248 V HN 0.525 nan 8.190 nan 0.000 0.520 249 T N -2.177 112.470 114.554 0.156 0.000 3.155 249 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 249 T C 0.883 175.732 174.700 0.248 0.000 1.160 249 T CA 1.308 63.518 62.100 0.184 0.000 1.075 249 T CB -0.386 68.559 68.868 0.129 0.000 0.921 249 T HN 0.735 nan 8.240 nan 0.000 0.533 250 D N -1.400 119.121 120.400 0.202 0.000 2.433 250 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 250 D C 1.245 177.668 176.300 0.205 0.000 1.114 250 D CA -0.674 53.404 54.000 0.130 0.000 0.837 250 D CB -0.461 40.319 40.800 -0.034 0.000 0.984 250 D HN 0.347 nan 8.370 nan 0.000 0.505 251 F N 0.789 120.800 119.950 0.102 0.000 2.060 251 F HA 0.093 4.620 4.527 -0.000 0.000 0.295 251 F C 0.079 175.895 175.800 0.027 0.000 1.120 251 F CA 0.637 58.609 58.000 -0.048 0.000 1.205 251 F CB 0.161 38.936 39.000 -0.375 0.000 0.986 251 F HN -0.000 nan 8.300 nan 0.000 0.470 252 Y N 0.383 120.720 120.300 0.061 0.000 2.425 252 Y HA 0.584 5.134 4.550 -0.000 0.000 0.344 252 Y C -0.210 175.393 175.900 -0.495 0.000 0.969 252 Y CA -0.415 57.573 58.100 -0.186 0.000 1.052 252 Y CB 1.467 39.905 38.460 -0.037 0.000 1.215 252 Y HN 0.245 nan 8.280 nan 0.000 0.451 253 G N 4.380 112.320 108.800 -1.434 0.000 2.320 253 G HA2 0.280 4.240 3.960 -0.000 0.000 0.296 253 G HA3 0.280 4.240 3.960 -0.000 0.000 0.296 253 G C -1.935 172.271 174.900 -1.157 0.000 1.306 253 G CA -1.430 42.595 45.100 -1.791 0.000 0.836 253 G HN 0.654 nan 8.290 nan 0.000 0.517 254 R N 0.106 120.182 120.500 -0.706 0.000 2.298 254 R HA 0.578 4.918 4.340 -0.000 0.000 0.310 254 R C 0.728 177.043 176.300 0.025 0.000 1.068 254 R CA 0.639 56.591 56.100 -0.247 0.000 0.957 254 R CB 0.879 31.094 30.300 -0.141 0.000 1.003 254 R HN 1.967 nan 8.270 nan 0.000 0.454 255 G N 1.885 110.707 108.800 0.037 0.000 2.610 255 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.304 255 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.304 255 G C 0.061 175.004 174.900 0.072 0.000 1.309 255 G CA -0.536 44.608 45.100 0.073 0.000 0.906 255 G HN 0.586 nan 8.290 nan 0.000 0.521 256 K N 0.569 120.974 120.400 0.008 0.000 2.365 256 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 256 K C 2.437 178.978 176.600 -0.099 0.000 1.045 256 K CA 1.424 57.689 56.287 -0.038 0.000 0.962 256 K CB -0.034 32.441 32.500 -0.043 0.000 0.759 256 K HN 0.550 nan 8.250 nan 0.000 0.469 257 Q N 0.049 119.737 119.800 -0.186 0.000 2.466 257 Q HA -0.059 4.281 4.340 -0.000 0.000 0.210 257 Q C -0.562 175.066 176.000 -0.620 0.000 0.961 257 Q CA 0.609 56.166 55.803 -0.409 0.000 0.953 257 Q CB -0.056 28.369 28.738 -0.521 0.000 1.011 257 Q HN 0.225 nan 8.270 nan 0.000 0.516 258 Y N 0.596 120.806 120.300 -0.151 0.000 2.468 258 Y HA 0.309 4.859 4.550 -0.000 0.000 0.342 258 Y C 1.121 176.857 175.900 -0.273 0.000 1.021 258 Y CA -1.171 56.804 58.100 -0.209 0.000 1.079 258 Y CB 1.605 39.913 38.460 -0.252 0.000 1.226 258 Y HN -0.245 nan 8.280 nan 0.000 0.460 259 K N 0.941 121.202 120.400 -0.232 0.000 2.057 259 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 259 K C -0.033 176.309 176.600 -0.430 0.000 1.049 259 K CA 0.901 56.961 56.287 -0.378 0.000 0.931 259 K CB -0.122 32.004 32.500 -0.624 0.000 0.714 259 K HN 0.301 nan 8.250 nan 0.000 0.440 260 V N 3.127 122.707 119.914 -0.557 0.000 2.357 260 V HA 0.075 4.195 4.120 -0.000 0.000 0.284 260 V C -0.689 175.143 176.094 -0.438 0.000 1.018 260 V CA -1.160 60.819 62.300 -0.535 0.000 0.841 260 V CB 1.522 32.902 31.823 -0.739 0.000 0.991 260 V HN 0.099 nan 8.190 nan 0.000 0.437 261 D N 3.578 123.784 120.400 -0.322 0.000 2.365 261 D HA 0.117 4.757 4.640 -0.000 0.000 0.237 261 D C 1.363 177.540 176.300 -0.205 0.000 1.190 261 D CA 0.042 53.907 54.000 -0.226 0.000 0.867 261 D CB 1.580 42.326 40.800 -0.090 0.000 1.050 261 D HN 0.564 nan 8.370 nan 0.000 0.491 262 S N 1.530 117.029 115.700 -0.336 0.000 2.595 262 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 262 S C 1.534 176.177 174.600 0.072 0.000 0.974 262 S CA 1.049 59.199 58.200 -0.084 0.000 0.942 262 S CB -0.593 62.361 63.200 -0.411 0.000 0.766 262 S HN 0.530 nan 8.310 nan 0.000 0.536 263 T N -1.602 112.959 114.554 0.012 0.000 3.107 263 T HA 0.356 4.706 4.350 -0.000 0.000 0.249 263 T C 0.522 175.267 174.700 0.075 0.000 1.096 263 T CA -0.465 61.656 62.100 0.035 0.000 1.012 263 T CB -0.041 68.830 68.868 0.005 0.000 0.977 263 T HN 0.337 nan 8.240 nan 0.000 0.527 264 R N 0.411 120.987 120.500 0.128 0.000 2.795 264 R HA 0.508 4.848 4.340 -0.000 0.000 0.275 264 R C -0.684 175.759 176.300 0.238 0.000 0.981 264 R CA -0.963 55.217 56.100 0.134 0.000 0.917 264 R CB 1.522 31.877 30.300 0.092 0.000 1.202 264 R HN 0.034 nan 8.270 nan 0.000 0.469 265 K N 2.093 122.580 120.400 0.145 0.000 2.527 265 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 265 K C -0.900 175.852 176.600 0.254 0.000 0.981 265 K CA 0.870 57.221 56.287 0.106 0.000 1.009 265 K CB 0.281 32.800 32.500 0.033 0.000 0.895 265 K HN 0.434 nan 8.250 nan 0.000 0.493 266 F N -1.531 118.438 119.950 0.032 0.000 2.686 266 F HA 0.373 4.900 4.527 -0.000 0.000 0.311 266 F C -0.962 174.821 175.800 -0.029 0.000 1.128 266 F CA -1.093 56.928 58.000 0.035 0.000 0.946 266 F CB 1.163 40.219 39.000 0.093 0.000 1.336 266 F HN 0.180 nan 8.300 nan 0.000 0.457 267 T N 1.773 116.436 114.554 0.182 0.000 2.824 267 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 267 T C -0.927 173.758 174.700 -0.024 0.000 0.995 267 T CA -0.600 61.468 62.100 -0.052 0.000 1.009 267 T CB 1.656 70.503 68.868 -0.036 0.000 0.955 267 T HN 0.569 nan 8.240 nan 0.000 0.452 268 V N 3.707 123.352 119.914 -0.448 0.000 2.326 268 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 268 V C 0.155 175.913 176.094 -0.560 0.000 1.015 268 V CA -0.705 61.228 62.300 -0.611 0.000 0.823 268 V CB 1.367 32.538 31.823 -1.087 0.000 1.009 268 V HN 0.955 nan 8.190 nan 0.000 0.436 269 T N 3.651 117.872 114.554 -0.555 0.000 2.771 269 T HA 0.506 4.856 4.350 -0.000 0.000 0.281 269 T C -0.036 174.375 174.700 -0.483 0.000 0.982 269 T CA -0.273 61.519 62.100 -0.513 0.000 0.978 269 T CB 1.310 69.705 68.868 -0.788 0.000 0.930 269 T HN 0.599 nan 8.240 nan 0.000 0.447 270 S N 3.403 118.930 115.700 -0.289 0.000 2.502 270 S HA 0.468 4.938 4.470 -0.000 0.000 0.304 270 S C -0.688 173.524 174.600 -0.646 0.000 1.097 270 S CA -0.899 57.046 58.200 -0.425 0.000 1.045 270 S CB 1.546 64.584 63.200 -0.269 0.000 1.019 270 S HN 0.630 nan 8.310 nan 0.000 0.481 271 Q N 1.769 121.153 119.800 -0.693 0.000 2.325 271 Q HA 0.444 4.784 4.340 -0.000 0.000 0.270 271 Q C -1.546 174.126 176.000 -0.547 0.000 1.020 271 Q CA -0.370 55.129 55.803 -0.507 0.000 0.785 271 Q CB 1.568 30.157 28.738 -0.248 0.000 1.259 271 Q HN 0.587 nan 8.270 nan 0.000 0.452 272 F N 1.716 121.691 119.950 0.042 0.000 2.300 272 F HA 0.274 4.801 4.527 -0.000 0.000 0.364 272 F C -0.056 175.760 175.800 0.026 0.000 1.090 272 F CA -0.914 57.111 58.000 0.042 0.000 1.200 272 F CB 0.604 39.630 39.000 0.043 0.000 1.493 272 F HN 0.191 nan 8.300 nan 0.000 0.518 273 V N 3.151 123.136 119.914 0.119 0.000 2.508 273 V HA 0.538 4.658 4.120 -0.000 0.000 0.281 273 V C 0.573 176.707 176.094 0.066 0.000 1.041 273 V CA -0.476 61.852 62.300 0.047 0.000 1.016 273 V CB 0.532 32.339 31.823 -0.027 0.000 0.984 273 V HN 0.765 nan 8.190 nan 0.000 0.478 274 A N 4.819 127.667 122.820 0.048 0.000 2.311 274 A HA 0.781 5.101 4.320 -0.000 0.000 0.334 274 A C 0.111 177.711 177.584 0.026 0.000 1.139 274 A CA -0.856 51.209 52.037 0.046 0.000 0.830 274 A CB 0.831 19.859 19.000 0.047 0.000 1.234 274 A HN 0.921 nan 8.150 nan 0.000 0.483 275 N N 0.583 119.300 118.700 0.028 0.000 2.431 275 N HA 0.184 4.924 4.740 -0.000 0.000 0.289 275 N C 0.425 175.945 175.510 0.016 0.000 1.277 275 N CA -0.238 52.825 53.050 0.021 0.000 0.972 275 N CB 0.135 38.637 38.487 0.026 0.000 1.143 275 N HN 0.567 nan 8.380 nan 0.000 0.578 276 K N -0.768 119.640 120.400 0.013 0.000 2.103 276 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 276 K C 1.576 178.183 176.600 0.011 0.000 1.048 276 K CA 1.515 57.808 56.287 0.010 0.000 0.930 276 K CB -0.160 32.345 32.500 0.009 0.000 0.716 276 K HN 0.537 nan 8.250 nan 0.000 0.444 277 Q N -0.769 119.038 119.800 0.013 0.000 2.515 277 Q HA 0.000 4.340 4.340 -0.000 0.000 0.212 277 Q C 0.861 176.869 176.000 0.013 0.000 0.970 277 Q CA 0.655 56.465 55.803 0.011 0.000 0.941 277 Q CB 0.378 29.123 28.738 0.012 0.000 0.998 277 Q HN 0.540 nan 8.270 nan 0.000 0.518 278 G N 1.211 110.021 108.800 0.016 0.000 2.143 278 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 278 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 278 G C -0.477 174.438 174.900 0.025 0.000 0.981 278 G CA 0.096 45.208 45.100 0.020 0.000 0.665 278 G HN 0.279 nan 8.290 nan 0.000 0.528 279 D N -0.219 120.196 120.400 0.025 0.000 2.264 279 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 279 D C 0.647 176.972 176.300 0.042 0.000 1.070 279 D CA -0.572 53.445 54.000 0.028 0.000 0.912 279 D CB 1.581 42.395 40.800 0.023 0.000 1.193 279 D HN 0.184 nan 8.370 nan 0.000 0.427 280 L N 2.201 123.453 121.223 0.049 0.000 2.410 280 L HA 0.130 4.470 4.340 -0.000 0.000 0.273 280 L C 0.813 177.732 176.870 0.082 0.000 1.152 280 L CA 0.528 55.413 54.840 0.076 0.000 0.855 280 L CB 0.180 42.289 42.059 0.083 0.000 1.129 280 L HN 0.471 nan 8.230 nan 0.000 0.463 281 I N -0.409 120.214 120.570 0.089 0.000 4.433 281 I HA 0.445 4.615 4.170 -0.000 0.000 0.322 281 I C -0.046 176.139 176.117 0.113 0.000 1.284 281 I CA -0.220 61.137 61.300 0.095 0.000 1.269 281 I CB 0.247 38.292 38.000 0.075 0.000 1.219 281 I HN 0.474 nan 8.210 nan 0.000 0.436 282 E N 1.758 122.009 120.200 0.086 0.000 2.290 282 E HA 0.587 4.937 4.350 -0.000 0.000 0.274 282 E C -1.684 174.939 176.600 0.038 0.000 0.889 282 E CA -0.717 55.700 56.400 0.027 0.000 0.760 282 E CB 3.155 32.744 29.700 -0.185 0.000 1.206 282 E HN 0.033 nan 8.360 nan 0.000 0.419 283 L N 3.801 125.021 121.223 -0.005 0.000 2.265 283 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 283 L C -0.191 176.534 176.870 -0.241 0.000 1.033 283 L CA -0.220 54.609 54.840 -0.018 0.000 0.814 283 L CB 0.496 42.615 42.059 0.100 0.000 1.203 283 L HN 0.429 nan 8.230 nan 0.000 0.423 284 H N 2.695 121.592 119.070 -0.287 0.000 2.533 284 H HA 0.693 5.249 4.556 -0.000 0.000 0.343 284 H C -0.578 174.557 175.328 -0.321 0.000 1.160 284 H CA -0.962 54.920 56.048 -0.277 0.000 1.218 284 H CB 2.426 32.036 29.762 -0.253 0.000 1.566 284 H HN 0.327 nan 8.280 nan 0.000 0.522 285 R N 1.832 122.232 120.500 -0.166 0.000 2.604 285 R HA 0.233 4.573 4.340 -0.000 0.000 0.281 285 R C -1.581 174.644 176.300 -0.126 0.000 1.020 285 R CA -0.637 55.316 56.100 -0.245 0.000 0.899 285 R CB 1.074 31.215 30.300 -0.264 0.000 1.205 285 R HN 0.953 nan 8.270 nan 0.000 0.450 286 H N 1.278 120.190 119.070 -0.263 0.000 3.016 286 H HA 0.473 5.029 4.556 -0.000 0.000 0.362 286 H C -1.402 173.745 175.328 -0.302 0.000 1.233 286 H CA -0.653 55.332 56.048 -0.104 0.000 1.124 286 H CB 1.297 31.063 29.762 0.006 0.000 1.850 286 H HN 0.500 nan 8.280 nan 0.000 0.549 287 Y N 0.197 120.701 120.300 0.338 0.000 2.598 287 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 287 Y C -0.050 175.991 175.900 0.235 0.000 1.038 287 Y CA -1.085 57.157 58.100 0.237 0.000 1.100 287 Y CB 2.276 40.871 38.460 0.226 0.000 1.281 287 Y HN 0.479 nan 8.280 nan 0.000 0.488 288 I N 1.810 122.575 120.570 0.326 0.000 2.468 288 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 288 I C -1.147 175.089 176.117 0.198 0.000 1.039 288 I CA -0.471 60.956 61.300 0.211 0.000 1.074 288 I CB 1.968 40.053 38.000 0.140 0.000 1.228 288 I HN 0.510 nan 8.210 nan 0.000 0.436 289 Q N 5.479 125.362 119.800 0.138 0.000 2.305 289 Q HA 0.287 4.627 4.340 -0.000 0.000 0.271 289 Q C -1.135 174.902 176.000 0.061 0.000 1.046 289 Q CA -0.480 55.390 55.803 0.112 0.000 0.798 289 Q CB 1.625 30.406 28.738 0.072 0.000 1.286 289 Q HN 0.590 nan 8.270 nan 0.000 0.435 290 D N 3.253 123.686 120.400 0.054 0.000 2.723 290 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 290 D C -0.669 175.647 176.300 0.027 0.000 1.138 290 D CA 1.244 55.263 54.000 0.032 0.000 0.676 290 D CB -1.002 39.809 40.800 0.017 0.000 1.069 290 D HN 0.892 nan 8.370 nan 0.000 0.430 291 N N -0.970 117.750 118.700 0.033 0.000 2.735 291 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 291 N C -0.654 174.871 175.510 0.024 0.000 1.083 291 N CA 1.432 54.497 53.050 0.025 0.000 0.703 291 N CB -0.371 38.123 38.487 0.013 0.000 1.005 291 N HN 0.467 nan 8.380 nan 0.000 0.550 292 K N -1.032 119.389 120.400 0.036 0.000 2.468 292 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 292 K C -0.775 175.858 176.600 0.056 0.000 0.932 292 K CA -0.640 55.666 56.287 0.032 0.000 0.794 292 K CB 2.210 34.724 32.500 0.023 0.000 1.241 292 K HN -0.083 nan 8.250 nan 0.000 0.428 293 V N 4.606 124.543 119.914 0.039 0.000 2.488 293 V HA 0.325 4.444 4.120 -0.000 0.000 0.277 293 V C -0.250 175.899 176.094 0.092 0.000 1.046 293 V CA -0.354 61.978 62.300 0.053 0.000 0.986 293 V CB 0.591 32.373 31.823 -0.068 0.000 0.989 293 V HN 0.560 nan 8.190 nan 0.000 0.475 294 I N 5.376 126.058 120.570 0.187 0.000 2.354 294 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 294 I C 0.405 176.749 176.117 0.378 0.000 1.007 294 I CA -0.198 61.231 61.300 0.216 0.000 1.167 294 I CB 1.169 39.248 38.000 0.132 0.000 1.320 294 I HN 0.564 nan 8.210 nan 0.000 0.458 295 E N 4.071 124.463 120.200 0.320 0.000 2.349 295 E HA 0.340 4.690 4.350 -0.000 0.000 0.262 295 E C -0.226 176.660 176.600 0.477 0.000 1.088 295 E CA -0.450 56.151 56.400 0.336 0.000 0.899 295 E CB 0.978 30.798 29.700 0.201 0.000 1.044 295 E HN 0.430 nan 8.360 nan 0.000 0.420 296 S N 0.270 116.175 115.700 0.342 0.000 2.584 296 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 296 S C 0.055 174.802 174.600 0.245 0.000 1.346 296 S CA -0.601 57.728 58.200 0.215 0.000 1.018 296 S CB 0.904 64.112 63.200 0.013 0.000 0.899 296 S HN 0.596 nan 8.310 nan 0.000 0.542 297 A N 1.663 124.676 122.820 0.321 0.000 2.293 297 A HA 0.603 4.923 4.320 -0.000 0.000 0.302 297 A C 0.022 177.798 177.584 0.320 0.000 1.119 297 A CA -0.623 51.601 52.037 0.312 0.000 0.823 297 A CB 0.316 19.511 19.000 0.324 0.000 1.097 297 A HN 0.596 nan 8.150 nan 0.000 0.491 298 V N 1.656 121.701 119.914 0.220 0.000 2.963 298 V HA 0.054 4.174 4.120 -0.000 0.000 0.306 298 V C 0.765 176.958 176.094 0.165 0.000 1.077 298 V CA -0.203 62.204 62.300 0.179 0.000 1.124 298 V CB 1.385 33.274 31.823 0.110 0.000 0.987 298 V HN 0.641 nan 8.190 nan 0.000 0.487 299 V N 3.694 123.691 119.914 0.139 0.000 2.720 299 V HA -0.054 4.066 4.120 -0.000 0.000 0.307 299 V C 0.947 177.053 176.094 0.021 0.000 1.071 299 V CA 0.680 62.995 62.300 0.025 0.000 1.199 299 V CB 0.335 32.189 31.823 0.051 0.000 0.900 299 V HN 0.975 nan 8.190 nan 0.000 0.494 300 N N 3.601 122.295 118.700 -0.011 0.000 2.416 300 N HA 0.331 5.071 4.740 -0.000 0.000 0.267 300 N C -0.481 175.023 175.510 -0.010 0.000 1.294 300 N CA -0.287 52.768 53.050 0.008 0.000 0.891 300 N CB 0.164 38.668 38.487 0.030 0.000 1.238 300 N HN 0.707 nan 8.380 nan 0.000 0.508 301 I N -3.062 117.493 120.570 -0.025 0.000 3.042 301 I HA 0.638 4.808 4.170 -0.000 0.000 0.310 301 I C -0.076 176.026 176.117 -0.025 0.000 1.117 301 I CA -1.302 59.980 61.300 -0.031 0.000 1.003 301 I CB 1.884 39.853 38.000 -0.052 0.000 1.228 301 I HN -0.073 nan 8.210 nan 0.000 0.443 302 S N 2.025 117.710 115.700 -0.025 0.000 2.554 302 S HA 0.868 5.338 4.470 -0.000 0.000 0.278 302 S C 0.336 174.917 174.600 -0.033 0.000 1.242 302 S CA 0.468 58.656 58.200 -0.021 0.000 1.051 302 S CB 1.039 64.231 63.200 -0.014 0.000 0.986 302 S HN 1.649 nan 8.310 nan 0.000 0.502 303 G N 3.340 112.122 108.800 -0.030 0.000 2.483 303 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.196 303 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.196 303 G C -2.701 172.173 174.900 -0.042 0.000 2.335 303 G CA -0.216 44.858 45.100 -0.043 0.000 1.576 303 G HN 0.782 nan 8.290 nan 0.000 0.499 304 P HA 0.421 nan 4.420 nan 0.000 0.272 304 P C -2.365 174.947 177.300 0.020 0.000 1.230 304 P CA -0.873 62.209 63.100 -0.030 0.000 0.788 304 P CB 0.068 31.758 31.700 -0.017 0.000 0.949 305 P HA 0.058 nan 4.420 nan 0.000 0.271 305 P C -0.425 176.884 177.300 0.015 0.000 1.233 305 P CA 0.070 63.182 63.100 0.020 0.000 0.789 305 P CB 0.314 32.016 31.700 0.003 0.000 0.951 306 K N 2.455 122.856 120.400 0.001 0.000 2.222 306 K HA 0.308 4.628 4.320 -0.000 0.000 0.243 306 K C 0.348 176.930 176.600 -0.030 0.000 1.160 306 K CA -0.033 56.259 56.287 0.008 0.000 1.090 306 K CB -0.695 31.819 32.500 0.023 0.000 1.694 306 K HN 0.502 nan 8.250 nan 0.000 0.361 307 I N -1.279 119.232 120.570 -0.099 0.000 3.145 307 I HA 0.386 4.556 4.170 -0.000 0.000 0.313 307 I C 0.109 176.100 176.117 -0.211 0.000 1.122 307 I CA -1.082 60.045 61.300 -0.288 0.000 0.987 307 I CB 1.959 39.450 38.000 -0.848 0.000 1.236 307 I HN 0.047 nan 8.210 nan 0.000 0.453 308 N N 2.231 120.781 118.700 -0.250 0.000 2.389 308 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 308 N C -0.907 174.165 175.510 -0.730 0.000 1.191 308 N CA -0.365 52.535 53.050 -0.251 0.000 0.885 308 N CB -0.061 38.425 38.487 -0.003 0.000 1.162 308 N HN 0.706 nan 8.380 nan 0.000 0.512 309 F N -1.922 117.539 119.950 -0.815 0.000 2.685 309 F HA 0.647 5.174 4.527 -0.000 0.000 0.315 309 F C -0.797 174.530 175.800 -0.790 0.000 1.126 309 F CA -1.684 55.732 58.000 -0.973 0.000 0.950 309 F CB 0.772 39.152 39.000 -1.033 0.000 1.360 309 F HN -0.262 nan 8.300 nan 0.000 0.469 310 I N 2.910 123.269 120.570 -0.353 0.000 2.472 310 I HA 0.350 4.519 4.170 -0.000 0.000 0.290 310 I C -0.703 175.487 176.117 0.121 0.000 1.016 310 I CA -0.306 60.867 61.300 -0.211 0.000 1.348 310 I CB 1.229 39.159 38.000 -0.116 0.000 1.417 310 I HN 0.815 nan 8.210 nan 0.000 0.521 311 N N 2.594 121.401 118.700 0.180 0.000 3.020 311 N HA 0.185 4.925 4.740 -0.000 0.000 0.248 311 N C -0.347 175.322 175.510 0.264 0.000 1.480 311 N CA -0.715 52.489 53.050 0.256 0.000 0.874 311 N CB 0.632 39.313 38.487 0.323 0.000 1.433 311 N HN 0.277 nan 8.380 nan 0.000 0.530 312 D N 0.186 120.731 120.400 0.243 0.000 2.144 312 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 312 D C 1.366 177.770 176.300 0.174 0.000 0.984 312 D CA 1.448 55.588 54.000 0.235 0.000 0.834 312 D CB 0.087 40.992 40.800 0.174 0.000 0.955 312 D HN 0.680 nan 8.370 nan 0.000 0.465 313 K N -0.387 120.103 120.400 0.150 0.000 2.009 313 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 313 K C 2.291 178.950 176.600 0.098 0.000 1.049 313 K CA 1.138 57.487 56.287 0.104 0.000 0.929 313 K CB -0.389 32.167 32.500 0.093 0.000 0.714 313 K HN 0.137 nan 8.250 nan 0.000 0.440 314 Y N 0.882 121.185 120.300 0.004 0.000 2.128 314 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 314 Y C 2.169 178.058 175.900 -0.019 0.000 1.154 314 Y CA 1.905 59.993 58.100 -0.019 0.000 1.149 314 Y CB -0.598 37.847 38.460 -0.025 0.000 0.976 314 Y HN 0.199 nan 8.280 nan 0.000 0.505 315 c N 0.563 119.187 118.600 0.040 0.000 2.429 315 c HA -0.141 4.429 4.570 -0.000 0.000 0.277 315 c C 3.081 177.107 174.090 -0.107 0.000 1.262 315 c CA 1.215 57.482 56.329 -0.103 0.000 1.733 315 c CB -1.852 40.639 42.510 -0.031 0.000 2.010 315 c HN 0.761 nan 8.230 nan 0.000 0.483 316 A N 0.424 123.238 122.820 -0.009 0.000 1.898 316 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 316 A C 2.326 179.862 177.584 -0.080 0.000 1.181 316 A CA 1.851 53.881 52.037 -0.012 0.000 0.620 316 A CB -0.812 18.202 19.000 0.024 0.000 0.819 316 A HN 0.577 nan 8.150 nan 0.000 0.442 317 A N -0.345 122.401 122.820 -0.124 0.000 2.121 317 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 317 A C 1.982 179.429 177.584 -0.228 0.000 1.154 317 A CA 1.918 53.866 52.037 -0.149 0.000 0.679 317 A CB -0.905 18.016 19.000 -0.133 0.000 0.795 317 A HN 0.697 nan 8.150 nan 0.000 0.458 318 T N -4.453 109.894 114.554 -0.345 0.000 3.145 318 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 318 T C 1.150 175.728 174.700 -0.203 0.000 1.039 318 T CA 0.782 62.675 62.100 -0.344 0.000 0.928 318 T CB 0.074 68.598 68.868 -0.574 0.000 1.029 318 T HN 1.546 nan 8.240 nan 0.000 0.554 319 G N 1.188 109.904 108.800 -0.139 0.000 2.147 319 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.244 319 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.244 319 G C 0.309 175.175 174.900 -0.057 0.000 1.005 319 G CA -0.310 44.742 45.100 -0.080 0.000 0.713 319 G HN 1.200 nan 8.290 nan 0.000 0.515 320 A N 0.338 123.121 122.820 -0.062 0.000 2.990 320 A HA 0.561 4.881 4.320 -0.000 0.000 0.282 320 A C 1.452 179.077 177.584 0.068 0.000 1.688 320 A CA 0.443 52.474 52.037 -0.009 0.000 1.391 320 A CB -0.167 18.793 19.000 -0.068 0.000 1.112 320 A HN 0.349 nan 8.150 nan 0.000 0.588 321 N N 1.074 119.798 118.700 0.040 0.000 2.171 321 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 321 N C 1.194 176.736 175.510 0.053 0.000 1.021 321 N CA 1.110 54.184 53.050 0.041 0.000 0.854 321 N CB 0.010 38.507 38.487 0.015 0.000 0.994 321 N HN 0.642 nan 8.380 nan 0.000 0.426 322 E N 0.564 120.798 120.200 0.057 0.000 2.106 322 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 322 E C 1.797 178.436 176.600 0.064 0.000 0.984 322 E CA 0.483 56.911 56.400 0.046 0.000 0.806 322 E CB -0.535 29.189 29.700 0.041 0.000 0.750 322 E HN 0.476 nan 8.360 nan 0.000 0.458 323 Y N 1.509 121.801 120.300 -0.014 0.000 2.053 323 Y HA -0.281 4.269 4.550 -0.000 0.000 0.277 323 Y C 2.293 178.191 175.900 -0.004 0.000 1.159 323 Y CA 1.956 60.051 58.100 -0.009 0.000 1.125 323 Y CB -0.173 38.279 38.460 -0.014 0.000 0.969 323 Y HN -0.074 nan 8.280 nan 0.000 0.492 324 M N 0.142 119.797 119.600 0.093 0.000 2.117 324 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 324 M C 2.347 178.616 176.300 -0.051 0.000 1.065 324 M CA 1.774 57.078 55.300 0.008 0.000 1.114 324 M CB -1.412 31.233 32.600 0.075 0.000 1.361 324 M HN 0.331 nan 8.290 nan 0.000 0.408 325 R N 0.553 121.037 120.500 -0.027 0.000 2.096 325 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 325 R C 1.643 177.903 176.300 -0.066 0.000 1.127 325 R CA 1.086 57.165 56.100 -0.036 0.000 0.968 325 R CB -0.163 30.126 30.300 -0.019 0.000 0.861 325 R HN 0.344 nan 8.270 nan 0.000 0.440 326 L N -0.190 120.977 121.223 -0.093 0.000 2.645 326 L HA 0.196 4.536 4.340 -0.000 0.000 0.234 326 L C 0.907 177.687 176.870 -0.150 0.000 1.165 326 L CA 0.528 55.301 54.840 -0.112 0.000 0.944 326 L CB 0.629 42.629 42.059 -0.099 0.000 1.149 326 L HN 0.637 nan 8.230 nan 0.000 0.446 327 G N -1.251 107.451 108.800 -0.163 0.000 2.184 327 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.206 327 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.206 327 G C 0.779 175.533 174.900 -0.243 0.000 0.995 327 G CA -0.140 44.862 45.100 -0.163 0.000 0.651 327 G HN 0.663 nan 8.290 nan 0.000 0.511 328 G N -0.415 108.106 108.800 -0.466 0.000 2.602 328 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.306 328 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.306 328 G C 1.240 175.821 174.900 -0.532 0.000 1.301 328 G CA 1.734 46.370 45.100 -0.773 0.000 0.974 328 G HN 1.364 nan 8.290 nan 0.000 0.547 329 T N 0.708 115.204 114.554 -0.096 0.000 2.788 329 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 329 T C 2.248 176.963 174.700 0.025 0.000 1.044 329 T CA 2.089 64.254 62.100 0.109 0.000 1.139 329 T CB -0.205 68.788 68.868 0.208 0.000 0.867 329 T HN 0.681 nan 8.240 nan 0.000 0.454 330 K N 0.851 121.246 120.400 -0.010 0.000 2.057 330 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 330 K C 2.497 179.075 176.600 -0.038 0.000 1.049 330 K CA 1.505 57.786 56.287 -0.011 0.000 0.931 330 K CB -0.136 32.357 32.500 -0.012 0.000 0.714 330 K HN 0.196 nan 8.250 nan 0.000 0.440 331 Q N 0.778 120.529 119.800 -0.081 0.000 2.135 331 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 331 Q C 2.022 177.981 176.000 -0.069 0.000 0.981 331 Q CA 2.049 57.799 55.803 -0.088 0.000 0.856 331 Q CB -0.213 28.447 28.738 -0.130 0.000 0.902 331 Q HN 0.399 nan 8.270 nan 0.000 0.425 332 M N -0.777 118.785 119.600 -0.064 0.000 2.132 332 M HA 0.080 4.560 4.480 -0.000 0.000 0.263 332 M C 1.857 178.144 176.300 -0.021 0.000 1.065 332 M CA 2.207 57.496 55.300 -0.018 0.000 1.122 332 M CB -0.685 31.949 32.600 0.056 0.000 1.365 332 M HN 0.238 nan 8.290 nan 0.000 0.411 333 G N -0.441 108.355 108.800 -0.007 0.000 2.443 333 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 333 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 333 G C 1.134 176.025 174.900 -0.015 0.000 1.131 333 G CA 1.041 46.136 45.100 -0.009 0.000 0.775 333 G HN 0.476 nan 8.290 nan 0.000 0.547 334 D N 1.099 121.488 120.400 -0.018 0.000 2.144 334 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 334 D C 2.791 179.080 176.300 -0.018 0.000 0.978 334 D CA 1.139 55.131 54.000 -0.014 0.000 0.833 334 D CB -0.334 40.454 40.800 -0.020 0.000 0.961 334 D HN 0.313 nan 8.370 nan 0.000 0.470 335 A N 0.567 123.367 122.820 -0.034 0.000 1.898 335 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 335 A C 2.254 179.803 177.584 -0.060 0.000 1.181 335 A CA 1.183 53.193 52.037 -0.045 0.000 0.620 335 A CB -0.497 18.471 19.000 -0.054 0.000 0.819 335 A HN 0.129 nan 8.150 nan 0.000 0.442 336 M N -0.383 119.173 119.600 -0.073 0.000 2.132 336 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 336 M C 2.377 178.657 176.300 -0.034 0.000 1.065 336 M CA 1.676 56.912 55.300 -0.106 0.000 1.122 336 M CB -0.226 32.279 32.600 -0.159 0.000 1.365 336 M HN 0.384 nan 8.290 nan 0.000 0.411 337 S N 0.022 115.732 115.700 0.016 0.000 2.368 337 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 337 S C 1.819 176.522 174.600 0.172 0.000 1.029 337 S CA 1.024 59.278 58.200 0.091 0.000 0.988 337 S CB -0.314 62.917 63.200 0.051 0.000 0.838 337 S HN 0.423 nan 8.310 nan 0.000 0.462 338 R N 0.836 121.388 120.500 0.086 0.000 2.152 338 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 338 R C 0.917 177.285 176.300 0.112 0.000 1.117 338 R CA 0.672 56.832 56.100 0.100 0.000 0.981 338 R CB -0.308 30.009 30.300 0.029 0.000 0.870 338 R HN 0.446 nan 8.270 nan 0.000 0.451 339 G N 0.412 109.166 108.800 -0.076 0.000 3.055 339 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.685 339 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.685 339 G C -0.793 173.947 174.900 -0.268 0.000 1.212 339 G CA -0.892 43.932 45.100 -0.460 0.000 0.822 339 G HN -0.008 nan 8.290 nan 0.000 0.610 340 M N 0.858 120.281 119.600 -0.296 0.000 2.631 340 M HA 0.635 5.115 4.480 -0.000 0.000 0.288 340 M C 0.121 176.295 176.300 -0.209 0.000 1.260 340 M CA -1.165 54.006 55.300 -0.215 0.000 0.842 340 M CB 2.653 35.132 32.600 -0.201 0.000 1.743 340 M HN 0.409 nan 8.290 nan 0.000 0.461 341 V N 2.072 121.848 119.914 -0.229 0.000 2.481 341 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 341 V C -0.607 175.334 176.094 -0.255 0.000 1.042 341 V CA -0.792 61.348 62.300 -0.266 0.000 0.928 341 V CB 1.431 32.963 31.823 -0.486 0.000 0.986 341 V HN 0.588 nan 8.190 nan 0.000 0.462 342 L N 5.278 126.389 121.223 -0.186 0.000 2.313 342 L HA 0.684 5.024 4.340 -0.000 0.000 0.282 342 L C 0.311 177.084 176.870 -0.163 0.000 1.092 342 L CA 0.288 55.022 54.840 -0.178 0.000 0.831 342 L CB 0.357 42.373 42.059 -0.073 0.000 1.159 342 L HN 0.794 nan 8.230 nan 0.000 0.442 343 A N 6.608 129.238 122.820 -0.318 0.000 2.350 343 A HA 0.863 5.183 4.320 -0.000 0.000 0.324 343 A C -0.727 176.672 177.584 -0.310 0.000 1.118 343 A CA -0.642 51.212 52.037 -0.305 0.000 0.783 343 A CB 1.015 19.649 19.000 -0.610 0.000 1.236 343 A HN 0.745 nan 8.150 nan 0.000 0.457 344 M N 2.002 121.513 119.600 -0.149 0.000 2.327 344 M HA 0.530 5.010 4.480 -0.000 0.000 0.298 344 M C -0.278 176.096 176.300 0.124 0.000 1.065 344 M CA -0.184 55.089 55.300 -0.045 0.000 0.916 344 M CB 2.584 35.104 32.600 -0.134 0.000 1.630 344 M HN 0.943 nan 8.290 nan 0.000 0.442 345 S N 1.503 117.395 115.700 0.319 0.000 2.625 345 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 345 S C -1.240 173.606 174.600 0.410 0.000 1.161 345 S CA -0.888 57.493 58.200 0.303 0.000 0.820 345 S CB 1.869 65.225 63.200 0.260 0.000 1.137 345 S HN 0.586 nan 8.310 nan 0.000 0.470 346 V N 0.228 120.329 119.914 0.312 0.000 2.577 346 V HA 0.928 5.048 4.120 -0.000 0.000 0.303 346 V C -0.756 175.517 176.094 0.299 0.000 1.042 346 V CA -0.532 61.928 62.300 0.267 0.000 0.872 346 V CB 0.841 32.720 31.823 0.093 0.000 0.998 346 V HN 1.235 nan 8.190 nan 0.000 0.423 347 W N 3.451 124.729 121.300 -0.037 0.000 2.937 347 W HA 0.829 5.489 4.660 -0.000 0.000 0.360 347 W C -2.435 174.096 176.519 0.019 0.000 1.215 347 W CA -1.231 56.048 57.345 -0.110 0.000 1.183 347 W CB 1.163 30.595 29.460 -0.047 0.000 1.458 347 W HN 0.837 nan 8.180 nan 0.000 0.574 348 W N 0.223 121.599 121.300 0.127 0.000 3.040 348 W HA 0.734 5.394 4.660 0.000 0.000 0.344 348 W C -1.542 175.032 176.519 0.091 0.000 1.201 348 W CA -2.733 54.556 57.345 -0.093 0.000 1.119 348 W CB 0.731 30.150 29.460 -0.067 0.000 1.478 348 W HN 0.514 nan 8.180 nan 0.000 0.586 349 S N 0.406 116.335 115.700 0.382 0.000 2.774 349 S HA 0.231 4.700 4.470 -0.000 0.000 0.297 349 S C 0.268 175.039 174.600 0.286 0.000 1.143 349 S CA -0.296 58.127 58.200 0.372 0.000 1.090 349 S CB 1.064 64.456 63.200 0.320 0.000 1.019 349 S HN 0.517 nan 8.310 nan 0.000 0.482 350 E N 3.612 123.955 120.200 0.237 0.000 2.204 350 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 350 E C 1.788 178.515 176.600 0.212 0.000 0.990 350 E CA 1.697 58.205 56.400 0.180 0.000 0.821 350 E CB -0.250 29.524 29.700 0.123 0.000 0.750 350 E HN 0.822 nan 8.360 nan 0.000 0.477 351 G N -0.194 108.702 108.800 0.159 0.000 2.539 351 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 351 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 351 G C 0.852 175.727 174.900 -0.041 0.000 1.141 351 G CA 0.864 46.002 45.100 0.064 0.000 0.806 351 G HN 0.396 nan 8.290 nan 0.000 0.533 352 D N -2.288 118.114 120.400 0.003 0.000 2.480 352 D HA 0.027 4.666 4.640 -0.000 0.000 0.276 352 D C 0.681 176.954 176.300 -0.045 0.000 1.294 352 D CA -0.600 53.343 54.000 -0.096 0.000 0.829 352 D CB -0.356 40.494 40.800 0.083 0.000 1.242 352 D HN 0.055 nan 8.370 nan 0.000 0.513 353 F N 0.303 120.242 119.950 -0.019 0.000 3.034 353 F HA -0.255 4.272 4.527 -0.000 0.000 0.286 353 F C 0.994 176.680 175.800 -0.190 0.000 0.804 353 F CA 0.695 58.635 58.000 -0.101 0.000 1.161 353 F CB -2.414 36.522 39.000 -0.106 0.000 1.317 353 F HN 0.180 nan 8.300 nan 0.000 0.453 354 M N -1.881 117.676 119.600 -0.071 0.000 2.653 354 M HA -0.258 4.222 4.480 -0.000 0.000 0.203 354 M C 1.261 177.212 176.300 -0.582 0.000 0.502 354 M CA 0.969 55.963 55.300 -0.511 0.000 0.601 354 M CB -1.297 30.959 32.600 -0.573 0.000 2.228 354 M HN 0.420 nan 8.290 nan 0.000 0.711 355 A N 0.275 122.957 122.820 -0.229 0.000 1.978 355 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 355 A C 1.621 179.117 177.584 -0.146 0.000 1.170 355 A CA 1.883 53.841 52.037 -0.131 0.000 0.636 355 A CB -0.961 18.034 19.000 -0.008 0.000 0.810 355 A HN 1.051 nan 8.150 nan 0.000 0.448 356 W N -0.991 120.286 121.300 -0.038 0.000 2.465 356 W HA 0.006 4.666 4.660 -0.000 0.000 0.268 356 W C 1.297 177.744 176.519 -0.120 0.000 1.242 356 W CA 0.995 58.300 57.345 -0.067 0.000 1.248 356 W CB -0.678 28.744 29.460 -0.064 0.000 1.118 356 W HN 0.322 nan 8.180 nan 0.000 0.587 357 L N 2.497 123.207 121.223 -0.855 0.000 2.221 357 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 357 L C 1.132 177.801 176.870 -0.335 0.000 1.074 357 L CA 2.364 56.738 54.840 -0.776 0.000 0.795 357 L CB -0.552 40.679 42.059 -1.380 0.000 0.960 357 L HN -0.041 nan 8.230 nan 0.000 0.458 358 D N -2.070 118.149 120.400 -0.302 0.000 2.620 358 D HA 0.157 4.797 4.640 -0.000 0.000 0.260 358 D C -0.026 176.220 176.300 -0.090 0.000 1.367 358 D CA -0.198 53.709 54.000 -0.154 0.000 0.805 358 D CB 0.019 40.722 40.800 -0.161 0.000 1.096 358 D HN 0.371 nan 8.370 nan 0.000 0.488 359 Q N -0.271 119.488 119.800 -0.068 0.000 2.433 359 Q HA 0.571 4.911 4.340 -0.000 0.000 0.279 359 Q C 0.711 176.707 176.000 -0.006 0.000 1.105 359 Q CA -0.790 54.996 55.803 -0.029 0.000 0.815 359 Q CB 2.416 31.143 28.738 -0.018 0.000 1.403 359 Q HN 0.128 nan 8.270 nan 0.000 0.435 360 G N 0.114 108.916 108.800 0.003 0.000 2.629 360 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.313 360 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.313 360 G C 0.825 175.733 174.900 0.013 0.000 1.217 360 G CA 0.745 45.851 45.100 0.009 0.000 0.994 360 G HN 0.997 nan 8.290 nan 0.000 0.549 361 V N -1.428 118.495 119.914 0.015 0.000 3.141 361 V HA 0.455 4.575 4.120 -0.000 0.000 0.265 361 V C 2.729 178.837 176.094 0.023 0.000 1.126 361 V CA 2.304 64.613 62.300 0.015 0.000 1.141 361 V CB -0.733 31.095 31.823 0.008 0.000 0.743 361 V HN 1.955 nan 8.190 nan 0.000 0.492 362 A N -0.174 122.661 122.820 0.026 0.000 2.178 362 A HA 0.670 4.990 4.320 -0.000 0.000 0.211 362 A C 1.248 178.845 177.584 0.022 0.000 1.157 362 A CA 0.949 53.006 52.037 0.033 0.000 0.780 362 A CB -0.265 18.754 19.000 0.032 0.000 0.828 362 A HN 1.160 nan 8.150 nan 0.000 0.476 363 G N -1.448 107.361 108.800 0.014 0.000 2.325 363 G HA2 0.388 4.348 3.960 -0.000 0.000 0.295 363 G HA3 0.388 4.348 3.960 -0.000 0.000 0.295 363 G C -2.972 171.934 174.900 0.011 0.000 1.274 363 G CA 0.210 45.319 45.100 0.017 0.000 0.857 363 G HN -0.168 nan 8.290 nan 0.000 0.499 364 P HA 0.273 nan 4.420 nan 0.000 0.261 364 P C 0.290 177.586 177.300 -0.008 0.000 1.352 364 P CA -0.042 63.063 63.100 0.009 0.000 0.891 364 P CB 0.011 31.725 31.700 0.024 0.000 1.383 365 c N 1.780 120.366 118.600 -0.023 0.000 2.466 365 c HA 0.306 4.876 4.570 -0.000 0.000 0.379 365 c C 1.173 175.254 174.090 -0.015 0.000 1.251 365 c CA -0.194 56.117 56.329 -0.030 0.000 2.263 365 c CB 0.294 42.772 42.510 -0.053 0.000 2.511 365 c HN 0.352 nan 8.230 nan 0.000 0.573 366 D N 1.533 121.925 120.400 -0.013 0.000 2.398 366 D HA 0.367 5.007 4.640 -0.000 0.000 0.264 366 D C 0.792 177.107 176.300 0.025 0.000 1.263 366 D CA -0.259 53.742 54.000 0.002 0.000 1.037 366 D CB 0.402 41.201 40.800 -0.002 0.000 1.101 366 D HN 0.503 nan 8.370 nan 0.000 0.551 367 A N -1.537 121.310 122.820 0.046 0.000 2.238 367 A HA 0.146 4.466 4.320 -0.000 0.000 0.208 367 A C 1.521 179.225 177.584 0.201 0.000 1.177 367 A CA 1.419 53.516 52.037 0.100 0.000 0.804 367 A CB -0.810 18.229 19.000 0.064 0.000 0.823 367 A HN 0.700 nan 8.150 nan 0.000 0.482 368 T N -3.709 110.904 114.554 0.098 0.000 3.028 368 T HA 0.042 4.392 4.350 -0.000 0.000 0.262 368 T C 1.297 175.895 174.700 -0.170 0.000 0.916 368 T CA 0.604 62.730 62.100 0.044 0.000 0.873 368 T CB -0.444 68.439 68.868 0.025 0.000 1.232 368 T HN 0.561 nan 8.240 nan 0.000 0.529 369 E N 1.749 121.876 120.200 -0.122 0.000 2.265 369 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 369 E C 2.092 178.536 176.600 -0.260 0.000 0.996 369 E CA 1.146 57.445 56.400 -0.168 0.000 0.832 369 E CB -0.784 28.854 29.700 -0.104 0.000 0.756 369 E HN 0.552 nan 8.360 nan 0.000 0.491 370 G N 1.438 110.057 108.800 -0.301 0.000 2.848 370 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.208 370 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.208 370 G C 0.248 174.711 174.900 -0.728 0.000 1.152 370 G CA -0.083 44.804 45.100 -0.355 0.000 0.789 370 G HN 0.205 nan 8.290 nan 0.000 0.531 371 D N 0.731 120.434 120.400 -1.161 0.000 2.424 371 D HA 0.075 4.715 4.640 -0.000 0.000 0.244 371 D C -1.224 174.569 176.300 -0.845 0.000 1.134 371 D CA -1.641 51.461 54.000 -1.497 0.000 0.881 371 D CB 1.913 42.023 40.800 -1.150 0.000 1.191 371 D HN -0.039 nan 8.370 nan 0.000 0.445 372 P HA -0.163 nan 4.420 nan 0.000 0.216 372 P C 1.065 177.886 177.300 -0.798 0.000 1.150 372 P CA 1.591 63.938 63.100 -1.255 0.000 0.843 372 P CB 0.263 30.835 31.700 -1.879 0.000 0.787 373 K N -1.023 119.060 120.400 -0.528 0.000 2.057 373 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 373 K C 1.781 178.228 176.600 -0.255 0.000 1.049 373 K CA 1.378 57.478 56.287 -0.311 0.000 0.931 373 K CB -0.330 32.032 32.500 -0.231 0.000 0.714 373 K HN 0.130 nan 8.250 nan 0.000 0.440 374 N N 0.658 119.177 118.700 -0.301 0.000 2.333 374 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 374 N C 1.828 177.221 175.510 -0.195 0.000 1.018 374 N CA 0.773 53.690 53.050 -0.223 0.000 0.882 374 N CB -0.050 38.299 38.487 -0.231 0.000 0.984 374 N HN 0.134 nan 8.380 nan 0.000 0.434 375 I N 1.320 121.734 120.570 -0.260 0.000 2.118 375 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 375 I C 2.215 178.298 176.117 -0.056 0.000 1.070 375 I CA 1.241 62.451 61.300 -0.149 0.000 1.327 375 I CB -0.496 37.430 38.000 -0.124 0.000 1.034 375 I HN -0.002 nan 8.210 nan 0.000 0.405 376 V N -1.486 118.393 119.914 -0.058 0.000 2.867 376 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 376 V C 2.154 178.241 176.094 -0.012 0.000 1.099 376 V CA 1.402 63.712 62.300 0.017 0.000 1.122 376 V CB -0.924 30.932 31.823 0.055 0.000 0.708 376 V HN 0.389 nan 8.190 nan 0.000 0.490 377 K N 0.620 120.992 120.400 -0.048 0.000 2.031 377 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 377 K C 2.234 178.815 176.600 -0.032 0.000 1.049 377 K CA 1.435 57.698 56.287 -0.041 0.000 0.939 377 K CB -0.444 32.021 32.500 -0.058 0.000 0.717 377 K HN 0.465 nan 8.250 nan 0.000 0.438 378 V N 0.904 120.793 119.914 -0.041 0.000 2.295 378 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 378 V C 0.882 176.968 176.094 -0.013 0.000 1.049 378 V CA 1.363 63.644 62.300 -0.031 0.000 1.024 378 V CB -0.323 31.476 31.823 -0.040 0.000 0.648 378 V HN 0.389 nan 8.190 nan 0.000 0.447 379 Q N -0.565 119.236 119.800 0.001 0.000 2.295 379 Q HA 0.316 4.656 4.340 -0.000 0.000 0.259 379 Q C -2.394 173.628 176.000 0.036 0.000 0.966 379 Q CA -1.756 54.057 55.803 0.016 0.000 0.763 379 Q CB 2.243 30.991 28.738 0.016 0.000 1.283 379 Q HN 0.076 nan 8.270 nan 0.000 0.445 380 P HA -0.080 nan 4.420 nan 0.000 0.217 380 P C -0.384 176.947 177.300 0.050 0.000 1.150 380 P CA 1.070 64.193 63.100 0.039 0.000 0.832 380 P CB 0.359 32.073 31.700 0.023 0.000 0.787 381 N N -0.438 118.283 118.700 0.035 0.000 2.844 381 N HA 0.230 4.969 4.740 -0.000 0.000 0.268 381 N C -2.740 172.781 175.510 0.019 0.000 1.574 381 N CA -1.372 51.694 53.050 0.025 0.000 0.838 381 N CB 1.018 39.512 38.487 0.012 0.000 1.177 381 N HN 0.070 nan 8.380 nan 0.000 0.495 382 P HA -0.028 nan 4.420 nan 0.000 0.264 382 P C -0.263 177.033 177.300 -0.007 0.000 1.183 382 P CA 0.635 63.749 63.100 0.025 0.000 0.763 382 P CB 0.607 32.342 31.700 0.058 0.000 0.807 383 E N 0.997 121.193 120.200 -0.007 0.000 2.437 383 E HA 0.701 5.051 4.350 -0.000 0.000 0.280 383 E C -1.963 174.614 176.600 -0.038 0.000 1.044 383 E CA -1.180 55.207 56.400 -0.022 0.000 0.826 383 E CB 1.751 31.438 29.700 -0.022 0.000 1.358 383 E HN 0.186 nan 8.360 nan 0.000 0.459 384 V N 0.487 120.353 119.914 -0.080 0.000 2.932 384 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 384 V C -1.662 174.275 176.094 -0.262 0.000 1.147 384 V CA -0.115 62.073 62.300 -0.187 0.000 0.951 384 V CB 2.488 34.160 31.823 -0.251 0.000 1.031 384 V HN 0.868 nan 8.190 nan 0.000 0.426 385 T N 7.140 121.512 114.554 -0.303 0.000 2.815 385 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 385 T C -1.043 173.481 174.700 -0.294 0.000 1.000 385 T CA 0.069 62.039 62.100 -0.217 0.000 0.958 385 T CB 0.605 69.418 68.868 -0.092 0.000 0.944 385 T HN 0.409 nan 8.240 nan 0.000 0.442 386 F N 2.602 122.568 119.950 0.026 0.000 2.436 386 F HA 0.679 5.206 4.527 -0.000 0.000 0.340 386 F C 0.979 176.798 175.800 0.032 0.000 1.113 386 F CA -0.575 57.441 58.000 0.026 0.000 1.022 386 F CB 1.653 40.620 39.000 -0.055 0.000 1.128 386 F HN 0.598 nan 8.300 nan 0.000 0.466 387 S N 0.972 116.815 115.700 0.239 0.000 2.705 387 S HA 0.473 4.943 4.470 -0.000 0.000 0.280 387 S C -0.469 174.220 174.600 0.148 0.000 1.174 387 S CA -1.089 57.199 58.200 0.148 0.000 0.823 387 S CB 1.336 64.586 63.200 0.084 0.000 1.162 387 S HN 0.629 nan 8.310 nan 0.000 0.487 388 N N 0.106 118.888 118.700 0.137 0.000 2.705 388 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 388 N C -0.869 174.721 175.510 0.134 0.000 1.008 388 N CA 0.561 53.708 53.050 0.160 0.000 0.742 388 N CB -1.633 36.879 38.487 0.043 0.000 0.906 388 N HN 0.677 nan 8.380 nan 0.000 0.541 389 I N 0.862 121.500 120.570 0.115 0.000 2.452 389 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 389 I C 0.931 177.034 176.117 -0.022 0.000 1.079 389 I CA 0.153 61.423 61.300 -0.051 0.000 1.387 389 I CB 0.559 38.507 38.000 -0.087 0.000 1.404 389 I HN 0.094 nan 8.210 nan 0.000 0.522 390 R N 6.360 126.750 120.500 -0.183 0.000 2.502 390 R HA 0.662 5.002 4.340 -0.000 0.000 0.300 390 R C -1.289 174.888 176.300 -0.205 0.000 0.984 390 R CA -0.550 55.502 56.100 -0.080 0.000 0.882 390 R CB 1.904 32.167 30.300 -0.062 0.000 1.180 390 R HN 0.501 nan 8.270 nan 0.000 0.444 391 I N 1.776 122.299 120.570 -0.078 0.000 2.569 391 I HA 0.805 4.975 4.170 -0.000 0.000 0.296 391 I C 0.550 176.702 176.117 0.060 0.000 1.028 391 I CA -0.340 60.966 61.300 0.011 0.000 1.082 391 I CB 2.356 40.417 38.000 0.101 0.000 1.264 391 I HN 0.769 nan 8.210 nan 0.000 0.429 392 G N 3.608 112.460 108.800 0.088 0.000 2.323 392 G HA2 0.212 4.172 3.960 -0.000 0.000 0.291 392 G HA3 0.212 4.172 3.960 -0.000 0.000 0.291 392 G C -1.640 173.300 174.900 0.067 0.000 1.278 392 G CA -0.895 44.247 45.100 0.069 0.000 0.860 392 G HN 0.628 nan 8.290 nan 0.000 0.504 393 E N 0.036 120.263 120.200 0.045 0.000 2.415 393 E HA 0.270 4.620 4.350 -0.000 0.000 0.262 393 E C 0.019 176.634 176.600 0.025 0.000 1.038 393 E CA -0.266 56.155 56.400 0.036 0.000 0.921 393 E CB 1.281 30.993 29.700 0.022 0.000 0.950 393 E HN 0.424 nan 8.360 nan 0.000 0.438 394 I N 2.099 122.680 120.570 0.019 0.000 2.741 394 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 394 I C 1.366 177.477 176.117 -0.010 0.000 1.192 394 I CA 1.565 62.863 61.300 -0.004 0.000 1.426 394 I CB -0.136 37.847 38.000 -0.027 0.000 1.367 394 I HN 0.999 nan 8.210 nan 0.000 0.563 395 G N 4.225 113.023 108.800 -0.003 0.000 2.176 395 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 395 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 395 G C 0.655 175.554 174.900 -0.001 0.000 0.986 395 G CA 0.369 45.468 45.100 -0.003 0.000 0.643 395 G HN 0.741 nan 8.290 nan 0.000 0.522 396 S N -0.900 114.801 115.700 0.001 0.000 2.603 396 S HA 0.243 4.713 4.470 -0.000 0.000 0.232 396 S C 1.839 176.431 174.600 -0.013 0.000 1.016 396 S CA 1.358 59.555 58.200 -0.004 0.000 0.976 396 S CB 0.280 63.481 63.200 0.000 0.000 0.921 396 S HN 1.204 nan 8.310 nan 0.000 0.516 397 T N 0.211 114.756 114.554 -0.015 0.000 3.081 397 T HA 0.266 4.616 4.350 -0.000 0.000 0.255 397 T C 0.913 175.580 174.700 -0.055 0.000 1.113 397 T CA 0.526 62.603 62.100 -0.039 0.000 1.082 397 T CB -0.256 68.582 68.868 -0.050 0.000 0.939 397 T HN 0.513 nan 8.240 nan 0.000 0.506 398 S N 0.000 115.684 115.700 -0.026 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 398 S CB 0.000 63.212 63.200 0.020 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517