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 1q81_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.901 120.699 119.800 -0.004 0.000 2.422 2 Q HA -0.084 4.256 4.340 0.000 0.000 0.313 2 Q C -2.207 173.790 176.000 -0.005 0.000 1.308 2 Q CA 0.587 56.386 55.803 -0.006 0.000 0.841 2 Q CB -1.110 27.623 28.738 -0.008 0.000 0.948 2 Q HN 0.324 nan 8.270 nan 0.000 0.307 3 P HA 0.144 nan 4.420 nan 0.000 0.269 3 P C -0.121 177.177 177.300 -0.002 0.000 1.215 3 P CA -0.084 63.015 63.100 -0.002 0.000 0.780 3 P CB 0.685 32.385 31.700 -0.000 0.000 0.898 4 S N 1.331 117.030 115.700 -0.001 0.000 2.645 4 S HA 0.562 5.032 4.470 0.000 0.000 0.266 4 S C 0.033 174.633 174.600 0.001 0.000 1.258 4 S CA -0.394 57.805 58.200 -0.001 0.000 0.990 4 S CB 0.361 63.561 63.200 0.000 0.000 0.967 4 S HN 0.514 nan 8.310 nan 0.000 0.556 5 R N 0.903 121.405 120.500 0.002 0.000 2.858 5 R HA 0.271 4.611 4.340 0.000 0.000 0.252 5 R C -3.331 172.974 176.300 0.008 0.000 1.063 5 R CA -1.058 55.045 56.100 0.006 0.000 0.955 5 R CB 0.259 30.562 30.300 0.005 0.000 1.259 5 R HN 0.458 nan 8.270 nan 0.000 0.477 6 P HA 0.231 nan 4.420 nan 0.000 0.271 6 P C -0.928 176.385 177.300 0.021 0.000 1.218 6 P CA -0.546 62.565 63.100 0.018 0.000 0.780 6 P CB 0.502 32.216 31.700 0.023 0.000 0.901 7 R N 1.245 121.758 120.500 0.021 0.000 2.861 7 R HA 0.163 4.503 4.340 0.000 0.000 0.268 7 R C -0.206 176.124 176.300 0.050 0.000 1.027 7 R CA 0.241 56.353 56.100 0.021 0.000 1.163 7 R CB -0.137 30.169 30.300 0.010 0.000 1.060 7 R HN 0.163 nan 8.270 nan 0.000 0.483 8 K N 1.666 122.102 120.400 0.059 0.000 2.285 8 K HA 0.370 4.690 4.320 0.000 0.000 0.286 8 K C 0.314 177.059 176.600 0.241 0.000 1.072 8 K CA 0.583 56.942 56.287 0.120 0.000 0.913 8 K CB 0.764 33.333 32.500 0.115 0.000 1.067 8 K HN 0.945 nan 8.250 nan 0.000 0.479 9 G N 1.523 110.457 108.800 0.223 0.000 2.758 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 9 G C -0.563 174.513 174.900 0.294 0.000 1.389 9 G CA -0.374 44.901 45.100 0.290 0.000 0.845 9 G HN 0.560 nan 8.290 nan 0.000 0.572 10 S N -1.118 114.751 115.700 0.282 0.000 2.608 10 S HA 0.658 5.128 4.470 0.000 0.000 0.291 10 S C 0.571 175.388 174.600 0.362 0.000 1.146 10 S CA -0.743 57.633 58.200 0.294 0.000 1.043 10 S CB 1.213 64.622 63.200 0.347 0.000 1.037 10 S HN 1.032 nan 8.310 nan 0.000 0.520 11 L N 4.505 125.870 121.223 0.237 0.000 2.912 11 L HA 0.425 4.765 4.340 0.000 0.000 0.240 11 L C 1.478 178.404 176.870 0.093 0.000 1.262 11 L CA 0.361 55.315 54.840 0.190 0.000 1.058 11 L CB 0.066 42.187 42.059 0.103 0.000 1.383 11 L HN 0.931 nan 8.230 nan 0.000 0.512 12 G N -2.101 106.741 108.800 0.069 0.000 3.192 12 G HA2 0.052 4.012 3.960 0.000 0.000 0.239 12 G HA3 0.052 4.012 3.960 0.000 0.000 0.239 12 G C 0.399 175.003 174.900 -0.494 0.000 1.084 12 G CA 0.078 45.039 45.100 -0.232 0.000 0.784 12 G HN 0.219 nan 8.290 nan 0.000 0.540 13 F N 1.366 121.296 119.950 -0.034 0.000 2.879 13 F HA 0.550 5.077 4.527 0.000 0.000 0.354 13 F C 0.913 176.655 175.800 -0.097 0.000 1.291 13 F CA -1.009 56.935 58.000 -0.094 0.000 1.238 13 F CB 1.257 40.157 39.000 -0.168 0.000 1.005 13 F HN 0.096 nan 8.300 nan 0.000 0.508 14 G N 0.244 109.088 108.800 0.074 0.000 2.658 14 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 14 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 14 G C -2.393 172.541 174.900 0.056 0.000 1.320 14 G CA -1.319 43.831 45.100 0.083 0.000 0.933 14 G HN -0.029 nan 8.290 nan 0.000 0.476 15 P HA 0.267 nan 4.420 nan 0.000 0.270 15 P C -0.454 176.902 177.300 0.093 0.000 1.227 15 P CA -0.416 62.747 63.100 0.104 0.000 0.788 15 P CB 1.074 32.832 31.700 0.097 0.000 0.926 16 R N 0.202 120.770 120.500 0.114 0.000 4.031 16 R HA 0.100 4.440 4.340 0.000 0.000 0.269 16 R C 0.665 177.126 176.300 0.268 0.000 1.668 16 R CA -0.089 56.043 56.100 0.053 0.000 1.432 16 R CB -0.608 29.686 30.300 -0.010 0.000 1.374 16 R HN 0.464 nan 8.270 nan 0.000 0.681 17 K N -0.716 119.824 120.400 0.232 0.000 2.090 17 K HA 0.356 4.676 4.320 0.000 0.000 0.249 17 K C -0.354 176.372 176.600 0.210 0.000 0.995 17 K CA -0.825 55.580 56.287 0.197 0.000 0.914 17 K CB 1.290 33.868 32.500 0.129 0.000 1.057 17 K HN -0.071 nan 8.250 nan 0.000 0.462 18 R N 0.702 121.279 120.500 0.129 0.000 2.698 18 R HA -0.027 4.313 4.340 0.000 0.000 0.266 18 R C 0.225 176.630 176.300 0.175 0.000 1.026 18 R CA 0.154 56.353 56.100 0.165 0.000 1.102 18 R CB 0.595 30.975 30.300 0.134 0.000 0.978 18 R HN 0.668 nan 8.270 nan 0.000 0.436 19 S N 0.486 116.286 115.700 0.168 0.000 2.576 19 S HA 0.014 4.484 4.470 0.000 0.000 0.276 19 S C 1.096 175.747 174.600 0.086 0.000 1.339 19 S CA -0.536 57.678 58.200 0.022 0.000 1.039 19 S CB 1.213 64.271 63.200 -0.237 0.000 0.902 19 S HN 0.595 nan 8.310 nan 0.000 0.516 20 T N 3.243 117.821 114.554 0.040 0.000 2.770 20 T HA 0.045 4.395 4.350 0.000 0.000 0.263 20 T C 0.396 175.122 174.700 0.043 0.000 1.039 20 T CA 1.000 63.130 62.100 0.049 0.000 1.142 20 T CB -0.072 68.814 68.868 0.031 0.000 0.868 20 T HN 0.529 nan 8.240 nan 0.000 0.435 21 S N 0.753 116.452 115.700 -0.002 0.000 2.498 21 S HA 0.264 4.734 4.470 0.000 0.000 0.317 21 S C 0.724 175.283 174.600 -0.070 0.000 1.090 21 S CA -0.642 57.553 58.200 -0.010 0.000 1.089 21 S CB 2.158 65.349 63.200 -0.016 0.000 0.997 21 S HN 0.434 nan 8.310 nan 0.000 0.470 22 E N 2.410 122.593 120.200 -0.029 0.000 2.401 22 E HA -0.095 4.255 4.350 0.000 0.000 0.199 22 E C -0.051 176.473 176.600 -0.128 0.000 1.023 22 E CA 0.781 57.122 56.400 -0.099 0.000 0.859 22 E CB 0.275 30.012 29.700 0.061 0.000 0.780 22 E HN 0.447 nan 8.360 nan 0.000 0.523 23 T N 2.574 117.075 114.554 -0.089 0.000 2.767 23 T HA 0.296 4.646 4.350 0.000 0.000 0.284 23 T C -2.586 172.030 174.700 -0.141 0.000 0.973 23 T CA -1.709 60.328 62.100 -0.106 0.000 0.996 23 T CB 1.631 70.468 68.868 -0.051 0.000 0.927 23 T HN -0.001 nan 8.240 nan 0.000 0.456 24 P HA 0.180 nan 4.420 nan 0.000 0.266 24 P C -0.593 176.534 177.300 -0.288 0.000 1.195 24 P CA -0.350 62.570 63.100 -0.301 0.000 0.768 24 P CB 0.474 31.915 31.700 -0.431 0.000 0.838 25 R N 3.480 123.812 120.500 -0.280 0.000 2.352 25 R HA 0.347 4.687 4.340 0.000 0.000 0.304 25 R C -0.329 175.826 176.300 -0.242 0.000 1.104 25 R CA -0.723 55.274 56.100 -0.173 0.000 0.991 25 R CB -0.315 29.950 30.300 -0.058 0.000 1.140 25 R HN 0.426 nan 8.270 nan 0.000 0.540 26 F N 1.802 121.619 119.950 -0.222 0.000 2.595 26 F HA -0.094 4.433 4.527 0.000 0.000 0.359 26 F C 1.798 177.343 175.800 -0.425 0.000 1.147 26 F CA 0.664 58.399 58.000 -0.441 0.000 1.341 26 F CB 0.558 39.015 39.000 -0.905 0.000 1.104 26 F HN 0.539 nan 8.300 nan 0.000 0.603 27 N N -1.009 117.580 118.700 -0.185 0.000 2.238 27 N HA 0.253 4.993 4.740 0.000 0.000 0.235 27 N C -1.064 174.320 175.510 -0.209 0.000 1.209 27 N CA -0.239 52.717 53.050 -0.156 0.000 0.879 27 N CB 0.695 39.129 38.487 -0.089 0.000 1.136 27 N HN 0.319 nan 8.380 nan 0.000 0.517 28 S N -0.331 115.126 115.700 -0.406 0.000 2.535 28 S HA 0.383 4.853 4.470 0.000 0.000 0.272 28 S C -1.876 172.372 174.600 -0.586 0.000 1.149 28 S CA -0.808 57.190 58.200 -0.338 0.000 0.888 28 S CB 0.763 63.870 63.200 -0.156 0.000 1.110 28 S HN 0.335 nan 8.310 nan 0.000 0.463 29 W N 1.460 122.736 121.300 -0.040 0.000 2.820 29 W HA 0.589 5.249 4.660 0.000 0.000 0.350 29 W C -2.536 173.942 176.519 -0.068 0.000 1.116 29 W CA -1.944 55.351 57.345 -0.083 0.000 1.146 29 W CB 0.063 29.478 29.460 -0.075 0.000 1.433 29 W HN 0.401 nan 8.180 nan 0.000 0.561 30 P HA 0.057 nan 4.420 nan 0.000 0.272 30 P C -0.261 177.086 177.300 0.079 0.000 1.254 30 P CA -0.211 62.946 63.100 0.095 0.000 0.795 30 P CB 0.436 32.180 31.700 0.073 0.000 1.022 31 S N -0.507 115.218 115.700 0.041 0.000 2.586 31 S HA 0.206 4.676 4.470 0.000 0.000 0.274 31 S C -0.196 174.408 174.600 0.006 0.000 1.281 31 S CA -0.749 57.465 58.200 0.025 0.000 1.035 31 S CB 0.308 63.517 63.200 0.015 0.000 0.962 31 S HN 0.256 nan 8.310 nan 0.000 0.512 32 D N 2.505 122.903 120.400 -0.003 0.000 2.455 32 D HA 0.187 4.827 4.640 0.000 0.000 0.234 32 D C 0.141 176.429 176.300 -0.020 0.000 1.224 32 D CA 0.209 54.197 54.000 -0.020 0.000 0.999 32 D CB 0.397 41.182 40.800 -0.024 0.000 1.072 32 D HN 0.576 nan 8.370 nan 0.000 0.514 33 D N 1.099 121.484 120.400 -0.024 0.000 2.818 33 D HA 0.076 4.716 4.640 0.000 0.000 0.250 33 D C 1.425 177.703 176.300 -0.035 0.000 1.496 33 D CA -0.008 53.978 54.000 -0.024 0.000 1.192 33 D CB 0.505 41.294 40.800 -0.018 0.000 0.963 33 D HN 0.326 nan 8.370 nan 0.000 0.259 34 G N 0.474 109.249 108.800 -0.043 0.000 2.335 34 G HA2 -0.037 3.923 3.960 0.000 0.000 0.285 34 G HA3 -0.037 3.923 3.960 0.000 0.000 0.285 34 G C 0.229 175.086 174.900 -0.072 0.000 1.448 34 G CA -0.119 44.948 45.100 -0.055 0.000 1.070 34 G HN 0.303 nan 8.290 nan 0.000 0.564 35 Q N 0.153 119.898 119.800 -0.092 0.000 2.535 35 Q HA 0.173 4.513 4.340 0.000 0.000 0.228 35 Q C -2.176 173.731 176.000 -0.155 0.000 1.062 35 Q CA -1.074 54.654 55.803 -0.125 0.000 0.967 35 Q CB -0.056 28.592 28.738 -0.149 0.000 1.273 35 Q HN 0.203 nan 8.270 nan 0.000 0.554 36 P HA 0.116 nan 4.420 nan 0.000 0.268 36 P C -0.768 176.372 177.300 -0.266 0.000 1.204 36 P CA 0.346 63.318 63.100 -0.214 0.000 0.768 36 P CB 0.607 32.151 31.700 -0.262 0.000 0.842 37 G N 0.738 109.506 108.800 -0.053 0.000 2.519 37 G HA2 0.362 4.322 3.960 0.000 0.000 0.292 37 G HA3 0.362 4.322 3.960 0.000 0.000 0.292 37 G C -1.450 173.439 174.900 -0.018 0.000 1.507 37 G CA -0.563 44.540 45.100 0.005 0.000 0.806 37 G HN 0.301 nan 8.290 nan 0.000 0.523 38 V N 0.894 120.790 119.914 -0.032 0.000 2.572 38 V HA 0.175 4.295 4.120 0.000 0.000 0.291 38 V C 0.793 176.841 176.094 -0.076 0.000 1.039 38 V CA 0.218 62.467 62.300 -0.085 0.000 1.055 38 V CB 1.326 33.092 31.823 -0.094 0.000 0.969 38 V HN 0.744 nan 8.190 nan 0.000 0.482 39 Q N 3.363 123.113 119.800 -0.084 0.000 2.399 39 Q HA 0.472 4.812 4.340 0.000 0.000 0.307 39 Q C 0.556 176.672 176.000 0.193 0.000 0.933 39 Q CA 0.002 55.806 55.803 0.001 0.000 0.995 39 Q CB 0.798 29.538 28.738 0.004 0.000 1.191 39 Q HN 0.975 nan 8.270 nan 0.000 0.426 40 G N 0.329 109.290 108.800 0.269 0.000 2.368 40 G HA2 0.473 4.433 3.960 0.000 0.000 0.293 40 G HA3 0.473 4.433 3.960 0.000 0.000 0.293 40 G C -2.195 173.109 174.900 0.673 0.000 1.467 40 G CA -0.571 44.833 45.100 0.506 0.000 0.804 40 G HN 0.093 nan 8.290 nan 0.000 0.535 41 F N -0.376 119.889 119.950 0.525 0.000 2.770 41 F HA 0.796 5.323 4.527 0.000 0.000 0.313 41 F C -0.440 175.633 175.800 0.455 0.000 1.154 41 F CA 0.164 58.421 58.000 0.430 0.000 0.923 41 F CB 1.524 40.758 39.000 0.389 0.000 1.301 41 F HN 1.264 nan 8.300 nan 0.000 0.449 42 A N 1.042 123.636 122.820 -0.378 0.000 2.475 42 A HA 1.049 5.369 4.320 0.000 0.000 0.281 42 A C -0.575 176.931 177.584 -0.131 0.000 1.263 42 A CA -0.350 51.626 52.037 -0.101 0.000 0.776 42 A CB 1.399 20.270 19.000 -0.215 0.000 1.347 42 A HN 1.880 nan 8.150 nan 0.000 0.443 43 G N -2.277 106.443 108.800 -0.132 0.000 2.340 43 G HA2 0.517 4.477 3.960 0.000 0.000 0.299 43 G HA3 0.517 4.477 3.960 0.000 0.000 0.299 43 G C -2.306 172.390 174.900 -0.339 0.000 1.291 43 G CA -0.503 44.552 45.100 -0.074 0.000 0.841 43 G HN 0.725 nan 8.290 nan 0.000 0.500 44 Y N 0.656 120.999 120.300 0.073 0.000 2.331 44 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 44 Y C 0.656 176.527 175.900 -0.048 0.000 0.960 44 Y CA -0.802 57.320 58.100 0.036 0.000 1.130 44 Y CB 2.192 40.715 38.460 0.105 0.000 1.164 44 Y HN 0.586 nan 8.280 nan 0.000 0.458 45 K N 1.626 122.014 120.400 -0.020 0.000 2.485 45 K HA 0.359 4.679 4.320 0.000 0.000 0.277 45 K C 0.259 176.557 176.600 -0.504 0.000 0.990 45 K CA 0.768 56.940 56.287 -0.191 0.000 0.994 45 K CB 0.655 33.051 32.500 -0.174 0.000 0.906 45 K HN 0.914 nan 8.250 nan 0.000 0.488 46 A N 3.158 125.541 122.820 -0.728 0.000 1.995 46 A HA 0.449 4.769 4.320 0.000 0.000 0.200 46 A C 0.650 177.588 177.584 -1.078 0.000 1.566 46 A CA 0.895 52.081 52.037 -1.419 0.000 0.895 46 A CB 0.321 18.651 19.000 -1.117 0.000 1.046 46 A HN 0.886 nan 8.150 nan 0.000 0.523 47 G N -1.556 106.704 108.800 -0.901 0.000 2.336 47 G HA2 0.458 4.418 3.960 0.000 0.000 0.286 47 G HA3 0.458 4.418 3.960 0.000 0.000 0.286 47 G C -1.398 173.240 174.900 -0.437 0.000 1.269 47 G CA -0.457 44.250 45.100 -0.655 0.000 0.873 47 G HN 0.226 nan 8.290 nan 0.000 0.494 48 M N 0.562 120.075 119.600 -0.144 0.000 2.572 48 M HA 0.728 5.208 4.480 0.000 0.000 0.299 48 M C -0.360 176.036 176.300 0.159 0.000 1.205 48 M CA -0.642 54.654 55.300 -0.006 0.000 0.876 48 M CB 2.872 35.473 32.600 0.002 0.000 1.728 48 M HN 1.044 nan 8.290 nan 0.000 0.458 49 T N -2.396 112.236 114.554 0.130 0.000 2.775 49 T HA 0.506 4.856 4.350 0.000 0.000 0.320 49 T C -1.256 173.538 174.700 0.156 0.000 1.597 49 T CA -1.131 61.071 62.100 0.170 0.000 1.022 49 T CB 1.319 70.249 68.868 0.104 0.000 1.485 49 T HN 0.792 nan 8.240 nan 0.000 0.494 50 H N -0.586 118.476 119.070 -0.013 0.000 2.615 50 H HA 0.898 5.454 4.556 0.000 0.000 0.346 50 H C -1.162 174.129 175.328 -0.062 0.000 1.200 50 H CA -1.459 54.579 56.048 -0.017 0.000 1.264 50 H CB 1.405 31.174 29.762 0.012 0.000 1.699 50 H HN 0.659 nan 8.280 nan 0.000 0.567 51 V N 1.255 121.174 119.914 0.008 0.000 2.888 51 V HA 0.325 4.445 4.120 0.000 0.000 0.309 51 V C -0.991 175.126 176.094 0.038 0.000 1.114 51 V CA -0.777 61.470 62.300 -0.087 0.000 0.940 51 V CB 2.201 33.986 31.823 -0.065 0.000 1.021 51 V HN 0.666 nan 8.190 nan 0.000 0.426 52 V N 7.041 126.995 119.914 0.066 0.000 2.465 52 V HA 0.559 4.679 4.120 0.000 0.000 0.279 52 V C -0.271 175.872 176.094 0.081 0.000 1.045 52 V CA -0.284 62.089 62.300 0.121 0.000 0.938 52 V CB 1.248 33.183 31.823 0.187 0.000 0.986 52 V HN 0.650 nan 8.190 nan 0.000 0.467 53 L N 4.377 125.641 121.223 0.069 0.000 2.277 53 L HA 0.635 4.975 4.340 0.000 0.000 0.254 53 L C -0.280 176.618 176.870 0.046 0.000 1.044 53 L CA -0.615 54.255 54.840 0.051 0.000 0.842 53 L CB 2.160 44.243 42.059 0.041 0.000 1.422 53 L HN 0.344 nan 8.230 nan 0.000 0.422 54 V N 1.597 121.533 119.914 0.037 0.000 2.383 54 V HA 0.300 4.420 4.120 0.000 0.000 0.275 54 V C 0.348 176.461 176.094 0.030 0.000 1.036 54 V CA -0.957 61.362 62.300 0.032 0.000 0.889 54 V CB 1.055 32.894 31.823 0.027 0.000 0.985 54 V HN 0.691 nan 8.190 nan 0.000 0.459 55 N N 3.994 122.713 118.700 0.031 0.000 2.315 55 N HA -0.114 4.626 4.740 0.000 0.000 0.270 55 N C 0.699 176.226 175.510 0.028 0.000 1.329 55 N CA 0.560 53.629 53.050 0.031 0.000 0.860 55 N CB 0.657 39.162 38.487 0.029 0.000 1.095 55 N HN 0.834 nan 8.380 nan 0.000 0.487 56 D N 2.621 123.039 120.400 0.030 0.000 2.338 56 D HA -0.063 4.577 4.640 0.000 0.000 0.208 56 D C -0.143 176.177 176.300 0.033 0.000 0.997 56 D CA 0.135 54.152 54.000 0.028 0.000 0.880 56 D CB 0.283 41.097 40.800 0.024 0.000 0.980 56 D HN 0.653 nan 8.370 nan 0.000 0.509 57 E N 1.851 122.075 120.200 0.040 0.000 2.406 57 E HA -0.018 4.332 4.350 0.000 0.000 0.258 57 E C -1.499 175.121 176.600 0.034 0.000 1.043 57 E CA -1.225 55.201 56.400 0.044 0.000 0.929 57 E CB 1.399 31.127 29.700 0.047 0.000 0.969 57 E HN 0.124 nan 8.360 nan 0.000 0.462 58 P HA -0.141 nan 4.420 nan 0.000 0.217 58 P C 0.211 177.525 177.300 0.023 0.000 1.151 58 P CA 1.058 64.173 63.100 0.025 0.000 0.828 58 P CB 0.291 32.006 31.700 0.025 0.000 0.788 59 N N -0.310 118.405 118.700 0.024 0.000 2.383 59 N HA 0.010 4.750 4.740 0.000 0.000 0.192 59 N C 0.550 176.072 175.510 0.020 0.000 1.141 59 N CA 0.316 53.378 53.050 0.021 0.000 0.851 59 N CB 0.059 38.558 38.487 0.020 0.000 0.976 59 N HN 0.100 nan 8.380 nan 0.000 0.465 60 S N 1.214 116.928 115.700 0.023 0.000 2.525 60 S HA 0.328 4.798 4.470 0.000 0.000 0.278 60 S C -1.862 172.749 174.600 0.019 0.000 1.234 60 S CA -1.433 56.780 58.200 0.022 0.000 1.058 60 S CB 1.468 64.684 63.200 0.026 0.000 0.983 60 S HN -0.085 nan 8.310 nan 0.000 0.495 61 P HA 0.166 nan 4.420 nan 0.000 0.242 61 P C 0.241 177.551 177.300 0.016 0.000 1.197 61 P CA 0.484 63.593 63.100 0.015 0.000 0.765 61 P CB 0.119 31.827 31.700 0.014 0.000 0.936 62 R N -0.580 119.931 120.500 0.019 0.000 2.509 62 R HA 0.096 4.436 4.340 0.000 0.000 0.297 62 R C 0.302 176.615 176.300 0.021 0.000 0.951 62 R CA -0.196 55.916 56.100 0.020 0.000 1.103 62 R CB 0.203 30.516 30.300 0.022 0.000 1.283 62 R HN 0.315 nan 8.270 nan 0.000 0.534 63 E N 0.705 120.918 120.200 0.021 0.000 2.558 63 E HA 0.016 4.366 4.350 0.000 0.000 0.255 63 E C 0.767 177.379 176.600 0.020 0.000 0.968 63 E CA 1.031 57.444 56.400 0.022 0.000 0.939 63 E CB 0.296 30.009 29.700 0.022 0.000 0.921 63 E HN 0.278 nan 8.360 nan 0.000 0.477 64 G N 3.414 112.226 108.800 0.021 0.000 2.238 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 64 G C 0.240 175.152 174.900 0.021 0.000 0.996 64 G CA 0.102 45.214 45.100 0.020 0.000 0.632 64 G HN 0.511 nan 8.290 nan 0.000 0.503 65 M N 1.043 120.656 119.600 0.023 0.000 2.371 65 M HA 0.482 4.962 4.480 0.000 0.000 0.301 65 M C 0.507 176.825 176.300 0.030 0.000 1.173 65 M CA -0.738 54.576 55.300 0.024 0.000 1.020 65 M CB 0.552 33.165 32.600 0.022 0.000 1.490 65 M HN 0.023 nan 8.290 nan 0.000 0.485 66 E N 1.703 121.923 120.200 0.033 0.000 2.425 66 E HA 0.097 4.447 4.350 0.000 0.000 0.258 66 E C -0.841 175.787 176.600 0.046 0.000 1.151 66 E CA 0.394 56.819 56.400 0.043 0.000 0.958 66 E CB 0.608 30.334 29.700 0.044 0.000 0.968 66 E HN 0.496 nan 8.360 nan 0.000 0.451 67 E N 0.308 120.543 120.200 0.058 0.000 2.683 67 E HA 0.091 4.441 4.350 0.000 0.000 0.339 67 E C -1.576 175.070 176.600 0.077 0.000 0.921 67 E CA -0.137 56.299 56.400 0.059 0.000 0.786 67 E CB 0.872 30.601 29.700 0.049 0.000 1.363 67 E HN 0.252 nan 8.360 nan 0.000 0.401 68 T N 2.620 117.227 114.554 0.089 0.000 2.779 68 T HA 0.288 4.638 4.350 0.000 0.000 0.296 68 T C -0.127 174.632 174.700 0.098 0.000 0.938 68 T CA -0.184 61.991 62.100 0.125 0.000 1.119 68 T CB 0.775 69.730 68.868 0.144 0.000 0.891 68 T HN 0.145 nan 8.240 nan 0.000 0.526 69 V N 6.851 126.829 119.914 0.108 0.000 2.628 69 V HA 0.435 4.555 4.120 0.000 0.000 0.306 69 V C -2.371 173.782 176.094 0.098 0.000 1.045 69 V CA -2.355 59.993 62.300 0.082 0.000 0.905 69 V CB 2.024 33.884 31.823 0.062 0.000 0.997 69 V HN 0.653 nan 8.190 nan 0.000 0.436 70 P HA 0.481 nan 4.420 nan 0.000 0.292 70 P C -1.260 176.068 177.300 0.048 0.000 1.287 70 P CA -0.307 62.834 63.100 0.068 0.000 0.800 70 P CB 1.324 33.046 31.700 0.035 0.000 0.945 71 V N 3.214 123.155 119.914 0.044 0.000 2.656 71 V HA 0.424 4.544 4.120 0.000 0.000 0.307 71 V C 0.067 176.154 176.094 -0.013 0.000 1.051 71 V CA -0.415 61.895 62.300 0.016 0.000 0.893 71 V CB 2.394 34.223 31.823 0.010 0.000 0.999 71 V HN 0.404 nan 8.190 nan 0.000 0.426 72 T N 3.565 118.100 114.554 -0.032 0.000 2.799 72 T HA 0.505 4.855 4.350 0.000 0.000 0.286 72 T C -0.169 174.469 174.700 -0.104 0.000 0.973 72 T CA -0.257 61.791 62.100 -0.087 0.000 1.035 72 T CB 1.409 70.228 68.868 -0.081 0.000 0.932 72 T HN 0.392 nan 8.240 nan 0.000 0.469 73 V N 5.235 125.018 119.914 -0.219 0.000 2.546 73 V HA 0.471 4.591 4.120 0.000 0.000 0.284 73 V C 0.086 176.065 176.094 -0.192 0.000 1.050 73 V CA -0.523 61.640 62.300 -0.227 0.000 0.981 73 V CB 0.848 32.426 31.823 -0.409 0.000 0.990 73 V HN 0.758 nan 8.190 nan 0.000 0.474 74 I N 3.558 124.115 120.570 -0.022 0.000 2.478 74 I HA 0.338 4.508 4.170 0.000 0.000 0.287 74 I C -0.053 176.157 176.117 0.155 0.000 1.042 74 I CA -0.488 60.845 61.300 0.055 0.000 1.067 74 I CB 2.140 40.255 38.000 0.192 0.000 1.233 74 I HN 0.610 nan 8.210 nan 0.000 0.431 75 E N 5.054 125.354 120.200 0.167 0.000 2.104 75 E HA 0.130 4.480 4.350 0.000 0.000 0.278 75 E C -0.115 176.643 176.600 0.262 0.000 1.127 75 E CA -0.062 56.484 56.400 0.244 0.000 0.897 75 E CB 0.617 30.484 29.700 0.279 0.000 1.043 75 E HN 0.540 nan 8.360 nan 0.000 0.410 76 T N 1.008 115.703 114.554 0.234 0.000 3.375 76 T HA 0.345 4.695 4.350 0.000 0.000 0.363 76 T C -2.513 172.349 174.700 0.270 0.000 1.837 76 T CA -2.217 60.043 62.100 0.267 0.000 1.445 76 T CB 0.490 69.498 68.868 0.233 0.000 1.089 76 T HN 0.070 nan 8.240 nan 0.000 0.722 77 P HA 0.336 nan 4.420 nan 0.000 0.275 77 P C -2.466 174.958 177.300 0.206 0.000 1.270 77 P CA -1.317 61.882 63.100 0.165 0.000 0.791 77 P CB -0.262 31.518 31.700 0.133 0.000 1.089 78 P HA 0.218 nan 4.420 nan 0.000 0.272 78 P C -0.333 176.961 177.300 -0.010 0.000 1.230 78 P CA 0.507 63.667 63.100 0.100 0.000 0.788 78 P CB 0.409 32.116 31.700 0.012 0.000 0.949 79 M N 1.062 120.560 119.600 -0.170 0.000 2.819 79 M HA 0.516 4.996 4.480 0.000 0.000 0.300 79 M C -0.084 176.068 176.300 -0.247 0.000 1.237 79 M CA -0.714 54.391 55.300 -0.325 0.000 0.813 79 M CB 2.121 34.452 32.600 -0.448 0.000 1.755 79 M HN 0.108 nan 8.290 nan 0.000 0.484 80 R N 0.370 120.764 120.500 -0.176 0.000 2.518 80 R HA 0.493 4.833 4.340 0.000 0.000 0.296 80 R C -1.140 175.189 176.300 0.049 0.000 1.080 80 R CA -0.547 55.539 56.100 -0.022 0.000 0.922 80 R CB 1.691 31.892 30.300 -0.166 0.000 1.184 80 R HN 0.796 nan 8.270 nan 0.000 0.445 81 A N 3.100 125.985 122.820 0.108 0.000 2.545 81 A HA 0.159 4.479 4.320 0.000 0.000 0.297 81 A C 1.082 178.642 177.584 -0.039 0.000 1.340 81 A CA -0.261 51.748 52.037 -0.046 0.000 1.016 81 A CB 0.110 18.990 19.000 -0.199 0.000 1.122 81 A HN 0.577 nan 8.150 nan 0.000 0.537 82 V N 1.518 121.425 119.914 -0.013 0.000 3.541 82 V HA 0.326 4.446 4.120 0.000 0.000 0.267 82 V C 1.112 177.036 176.094 -0.282 0.000 1.213 82 V CA 1.512 63.830 62.300 0.029 0.000 1.149 82 V CB -1.268 30.744 31.823 0.316 0.000 0.822 82 V HN 1.113 nan 8.190 nan 0.000 0.462 83 A N 0.011 122.553 122.820 -0.464 0.000 2.599 83 A HA 0.639 4.959 4.320 0.000 0.000 0.294 83 A C -1.765 175.558 177.584 -0.434 0.000 1.055 83 A CA -0.359 51.268 52.037 -0.683 0.000 0.683 83 A CB 1.543 19.492 19.000 -1.751 0.000 1.278 83 A HN -0.010 nan 8.150 nan 0.000 0.412 84 L N 1.927 122.953 121.223 -0.328 0.000 2.298 84 L HA 0.692 5.032 4.340 0.000 0.000 0.284 84 L C -0.032 176.731 176.870 -0.178 0.000 1.013 84 L CA -0.300 54.415 54.840 -0.208 0.000 0.824 84 L CB 1.062 43.034 42.059 -0.144 0.000 1.221 84 L HN 0.968 nan 8.230 nan 0.000 0.418 85 R N 4.538 124.945 120.500 -0.154 0.000 2.460 85 R HA 0.793 5.133 4.340 0.000 0.000 0.303 85 R C -1.202 175.022 176.300 -0.128 0.000 0.968 85 R CA -0.397 55.610 56.100 -0.155 0.000 0.889 85 R CB 1.638 31.831 30.300 -0.177 0.000 1.123 85 R HN 0.791 nan 8.270 nan 0.000 0.455 86 A N 3.971 126.694 122.820 -0.162 0.000 2.350 86 A HA 0.566 4.886 4.320 0.000 0.000 0.324 86 A C -1.691 175.791 177.584 -0.171 0.000 1.118 86 A CA -0.591 51.399 52.037 -0.078 0.000 0.783 86 A CB 0.830 19.811 19.000 -0.032 0.000 1.236 86 A HN 0.717 nan 8.150 nan 0.000 0.457 87 Y N 0.375 120.673 120.300 -0.004 0.000 2.468 87 Y HA 0.487 5.037 4.550 0.000 0.000 0.342 87 Y C 0.444 176.357 175.900 0.020 0.000 1.021 87 Y CA -0.559 57.551 58.100 0.016 0.000 1.079 87 Y CB 1.925 40.395 38.460 0.017 0.000 1.226 87 Y HN 0.807 nan 8.280 nan 0.000 0.460 88 E N 0.871 121.180 120.200 0.181 0.000 2.199 88 E HA 0.374 4.724 4.350 0.000 0.000 0.269 88 E C -1.510 175.166 176.600 0.127 0.000 0.899 88 E CA -1.069 55.406 56.400 0.125 0.000 0.772 88 E CB 1.430 31.184 29.700 0.090 0.000 1.155 88 E HN 0.367 nan 8.360 nan 0.000 0.408 89 D N 2.527 122.986 120.400 0.098 0.000 2.389 89 D HA 0.163 4.803 4.640 0.000 0.000 0.247 89 D C -0.142 176.210 176.300 0.087 0.000 1.128 89 D CA 0.456 54.506 54.000 0.083 0.000 0.884 89 D CB 1.500 42.335 40.800 0.058 0.000 1.194 89 D HN 0.641 nan 8.370 nan 0.000 0.441 90 T N -1.523 113.088 114.554 0.095 0.000 2.864 90 T HA 0.401 4.751 4.350 0.000 0.000 0.299 90 T C -2.418 172.323 174.700 0.068 0.000 1.166 90 T CA -1.672 60.499 62.100 0.118 0.000 1.007 90 T CB 1.863 70.849 68.868 0.196 0.000 1.219 90 T HN -0.143 nan 8.240 nan 0.000 0.506 91 P HA 0.039 nan 4.420 nan 0.000 0.226 91 P C -0.303 176.691 177.300 -0.510 0.000 1.146 91 P CA 0.909 63.834 63.100 -0.291 0.000 0.773 91 P CB -0.269 31.171 31.700 -0.433 0.000 0.772 92 Y N -1.440 118.879 120.300 0.032 0.000 2.713 92 Y HA 0.519 5.069 4.550 0.000 0.000 0.269 92 Y C 1.497 177.420 175.900 0.039 0.000 1.106 92 Y CA -0.126 57.994 58.100 0.033 0.000 1.174 92 Y CB 0.031 38.512 38.460 0.034 0.000 1.186 92 Y HN -0.061 nan 8.280 nan 0.000 0.555 93 G N 0.476 109.345 108.800 0.116 0.000 2.587 93 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 93 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 93 G C -0.761 174.208 174.900 0.115 0.000 1.327 93 G CA -1.054 44.104 45.100 0.096 0.000 0.898 93 G HN 0.182 nan 8.290 nan 0.000 0.551 94 Q N 0.298 120.159 119.800 0.102 0.000 2.261 94 Q HA 0.593 4.933 4.340 0.000 0.000 0.252 94 Q C 0.302 176.442 176.000 0.233 0.000 0.915 94 Q CA -0.005 55.882 55.803 0.140 0.000 0.915 94 Q CB 1.174 29.936 28.738 0.041 0.000 1.204 94 Q HN 0.497 nan 8.270 nan 0.000 0.421 95 R N 2.480 123.151 120.500 0.285 0.000 2.621 95 R HA 0.414 4.754 4.340 0.000 0.000 0.284 95 R C -2.718 173.686 176.300 0.172 0.000 0.998 95 R CA -2.267 53.979 56.100 0.243 0.000 0.895 95 R CB 1.688 32.071 30.300 0.138 0.000 1.195 95 R HN 0.384 nan 8.270 nan 0.000 0.450 96 P HA -0.004 nan 4.420 nan 0.000 0.264 96 P C 0.089 177.296 177.300 -0.156 0.000 1.193 96 P CA 0.159 63.028 63.100 -0.384 0.000 0.763 96 P CB 0.783 32.290 31.700 -0.323 0.000 0.810 97 L N 2.104 123.233 121.223 -0.157 0.000 2.262 97 L HA 0.153 4.493 4.340 0.000 0.000 0.197 97 L C 0.368 177.222 176.870 -0.027 0.000 1.073 97 L CA 1.429 56.239 54.840 -0.050 0.000 0.800 97 L CB 0.304 42.352 42.059 -0.019 0.000 0.987 97 L HN 0.456 nan 8.230 nan 0.000 0.470 98 T N -1.906 112.627 114.554 -0.035 0.000 2.658 98 T HA 0.365 4.715 4.350 0.000 0.000 0.306 98 T C -1.640 173.080 174.700 0.033 0.000 1.544 98 T CA -0.805 61.312 62.100 0.029 0.000 0.991 98 T CB 2.204 71.107 68.868 0.058 0.000 1.774 98 T HN 0.010 nan 8.240 nan 0.000 0.479 99 E N -0.273 120.009 120.200 0.137 0.000 2.390 99 E HA 0.631 4.981 4.350 0.000 0.000 0.277 99 E C -1.712 175.057 176.600 0.281 0.000 0.939 99 E CA -0.876 55.602 56.400 0.130 0.000 0.769 99 E CB 2.801 32.605 29.700 0.173 0.000 1.251 99 E HN 0.293 nan 8.360 nan 0.000 0.450 100 V N 2.194 122.187 119.914 0.131 0.000 2.350 100 V HA 0.381 4.501 4.120 0.000 0.000 0.285 100 V C -1.053 175.110 176.094 0.114 0.000 1.014 100 V CA -0.641 61.815 62.300 0.261 0.000 0.831 100 V CB 0.240 32.122 31.823 0.098 0.000 1.000 100 V HN 0.587 nan 8.190 nan 0.000 0.433 101 W N 2.698 124.119 121.300 0.201 0.000 2.630 101 W HA 0.736 5.396 4.660 0.000 0.000 0.365 101 W C 0.894 177.500 176.519 0.144 0.000 1.270 101 W CA -0.215 57.180 57.345 0.083 0.000 1.291 101 W CB 1.311 30.700 29.460 -0.119 0.000 1.440 101 W HN 0.607 nan 8.180 nan 0.000 0.652 102 T N -3.178 111.599 114.554 0.372 0.000 2.735 102 T HA 0.400 4.750 4.350 0.000 0.000 0.262 102 T C -0.146 174.466 174.700 -0.146 0.000 0.955 102 T CA -0.452 61.688 62.100 0.065 0.000 1.022 102 T CB 1.374 70.194 68.868 -0.080 0.000 1.455 102 T HN 0.429 nan 8.240 nan 0.000 0.583 103 D N -0.740 119.426 120.400 -0.391 0.000 2.461 103 D HA 0.103 4.743 4.640 0.000 0.000 0.266 103 D C -0.080 175.779 176.300 -0.735 0.000 1.085 103 D CA 0.006 53.736 54.000 -0.450 0.000 0.887 103 D CB 0.390 41.120 40.800 -0.117 0.000 1.309 103 D HN 0.632 nan 8.370 nan 0.000 0.498 104 E N 0.960 120.843 120.200 -0.527 0.000 2.104 104 E HA 0.272 4.622 4.350 0.000 0.000 0.278 104 E C -0.801 175.577 176.600 -0.369 0.000 1.127 104 E CA 0.148 56.364 56.400 -0.308 0.000 0.897 104 E CB 0.335 29.960 29.700 -0.124 0.000 1.043 104 E HN 0.080 nan 8.360 nan 0.000 0.410 105 F N 0.877 120.908 119.950 0.134 0.000 2.522 105 F HA 0.180 4.707 4.527 0.000 0.000 0.324 105 F C 0.811 176.715 175.800 0.173 0.000 1.077 105 F CA -1.175 56.930 58.000 0.174 0.000 0.944 105 F CB 1.188 40.266 39.000 0.131 0.000 1.175 105 F HN 0.432 nan 8.300 nan 0.000 0.468 106 H N 1.671 120.956 119.070 0.358 0.000 2.964 106 H HA -0.038 4.518 4.556 0.000 0.000 0.328 106 H C 1.286 176.713 175.328 0.166 0.000 1.030 106 H CA 0.718 56.911 56.048 0.242 0.000 1.445 106 H CB 1.404 31.347 29.762 0.302 0.000 1.449 106 H HN 0.907 nan 8.280 nan 0.000 0.581 107 S N 3.266 118.689 115.700 -0.461 0.000 2.409 107 S HA -0.258 4.212 4.470 0.000 0.000 0.237 107 S C 0.818 175.273 174.600 -0.241 0.000 1.060 107 S CA 1.974 59.979 58.200 -0.325 0.000 1.052 107 S CB -0.125 62.872 63.200 -0.338 0.000 0.871 107 S HN 0.826 nan 8.310 nan 0.000 0.465 108 E N 0.024 120.047 120.200 -0.295 0.000 2.736 108 E HA 0.347 4.697 4.350 0.000 0.000 0.208 108 E C 0.499 177.130 176.600 0.052 0.000 0.996 108 E CA -0.235 56.145 56.400 -0.033 0.000 1.104 108 E CB 0.571 30.290 29.700 0.032 0.000 1.111 108 E HN 0.349 nan 8.360 nan 0.000 0.455 109 L N 1.557 122.794 121.223 0.023 0.000 2.492 109 L HA -0.024 4.316 4.340 0.000 0.000 0.223 109 L C 1.441 178.252 176.870 -0.099 0.000 1.132 109 L CA 1.281 56.076 54.840 -0.075 0.000 0.850 109 L CB 0.157 42.159 42.059 -0.096 0.000 0.966 109 L HN 0.129 nan 8.230 nan 0.000 0.454 110 D N -1.455 118.895 120.400 -0.084 0.000 2.349 110 D HA -0.139 4.501 4.640 0.000 0.000 0.224 110 D C 1.601 177.864 176.300 -0.063 0.000 1.029 110 D CA 0.187 54.129 54.000 -0.097 0.000 0.879 110 D CB -0.223 40.520 40.800 -0.095 0.000 0.906 110 D HN 0.350 nan 8.370 nan 0.000 0.528 111 R N -0.270 120.206 120.500 -0.040 0.000 2.313 111 R HA 0.112 4.452 4.340 0.000 0.000 0.199 111 R C 0.838 177.127 176.300 -0.019 0.000 0.958 111 R CA 0.653 56.741 56.100 -0.021 0.000 1.047 111 R CB 0.360 30.660 30.300 -0.001 0.000 0.955 111 R HN 0.149 nan 8.270 nan 0.000 0.481 112 T N -0.883 113.652 114.554 -0.032 0.000 3.250 112 T HA 0.251 4.601 4.350 0.000 0.000 0.265 112 T C 0.374 175.053 174.700 -0.034 0.000 0.973 112 T CA -0.026 62.062 62.100 -0.021 0.000 1.040 112 T CB 0.486 69.349 68.868 -0.008 0.000 1.167 112 T HN -0.087 nan 8.240 nan 0.000 0.471 113 L N 1.240 122.424 121.223 -0.064 0.000 2.335 113 L HA 0.612 4.952 4.340 0.000 0.000 0.268 113 L C -0.758 176.029 176.870 -0.138 0.000 1.016 113 L CA -1.097 53.688 54.840 -0.092 0.000 0.805 113 L CB 0.834 42.830 42.059 -0.105 0.000 1.311 113 L HN -0.033 nan 8.230 nan 0.000 0.456 114 D N 1.256 121.553 120.400 -0.172 0.000 2.505 114 D HA 0.226 4.866 4.640 0.000 0.000 0.242 114 D C -0.359 175.762 176.300 -0.297 0.000 1.136 114 D CA -0.190 53.697 54.000 -0.187 0.000 0.954 114 D CB 1.235 41.946 40.800 -0.150 0.000 1.002 114 D HN 0.062 nan 8.370 nan 0.000 0.512 115 V N 3.068 122.765 119.914 -0.362 0.000 2.726 115 V HA -0.074 4.046 4.120 0.000 0.000 0.304 115 V C -1.699 174.090 176.094 -0.508 0.000 1.115 115 V CA -0.647 61.294 62.300 -0.599 0.000 1.264 115 V CB -0.440 30.976 31.823 -0.678 0.000 0.867 115 V HN 0.304 nan 8.190 nan 0.000 0.498 116 P HA 0.109 nan 4.420 nan 0.000 0.265 116 P C 0.419 177.671 177.300 -0.081 0.000 1.193 116 P CA 0.206 63.104 63.100 -0.337 0.000 0.765 116 P CB 0.522 31.983 31.700 -0.400 0.000 0.823 117 E N 0.474 120.650 120.200 -0.041 0.000 2.453 117 E HA 0.078 4.428 4.350 0.000 0.000 0.211 117 E C -0.396 176.235 176.600 0.051 0.000 0.897 117 E CA 0.237 56.652 56.400 0.025 0.000 1.063 117 E CB 0.530 30.225 29.700 -0.008 0.000 1.080 117 E HN 0.481 nan 8.360 nan 0.000 0.512 118 D N 0.284 120.709 120.400 0.041 0.000 2.479 118 D HA 0.216 4.856 4.640 0.000 0.000 0.246 118 D C -1.476 174.891 176.300 0.112 0.000 1.336 118 D CA -0.269 53.768 54.000 0.061 0.000 0.967 118 D CB 1.443 42.260 40.800 0.028 0.000 1.275 118 D HN 0.024 nan 8.370 nan 0.000 0.577 119 H N 0.484 119.565 119.070 0.019 0.000 2.865 119 H HA 0.242 4.798 4.556 0.000 0.000 0.362 119 H C -1.563 173.796 175.328 0.053 0.000 1.114 119 H CA -0.575 55.490 56.048 0.030 0.000 1.208 119 H CB 1.764 31.557 29.762 0.052 0.000 1.727 119 H HN 0.040 nan 8.280 nan 0.000 0.534 120 D N 5.706 125.814 120.400 -0.486 0.000 2.479 120 D HA 0.179 4.819 4.640 0.000 0.000 0.218 120 D C -1.807 174.175 176.300 -0.530 0.000 1.131 120 D CA -1.907 51.873 54.000 -0.365 0.000 0.916 120 D CB 1.416 42.107 40.800 -0.181 0.000 1.022 120 D HN 0.439 nan 8.370 nan 0.000 0.515 121 P HA -0.110 nan 4.420 nan 0.000 0.215 121 P C 0.489 177.749 177.300 -0.067 0.000 1.153 121 P CA 1.105 64.122 63.100 -0.140 0.000 0.853 121 P CB 0.456 32.163 31.700 0.011 0.000 0.788 122 D N -0.695 119.669 120.400 -0.061 0.000 2.117 122 D HA -0.097 4.543 4.640 0.000 0.000 0.198 122 D C 2.044 178.327 176.300 -0.028 0.000 0.982 122 D CA 1.327 55.309 54.000 -0.030 0.000 0.828 122 D CB -0.847 39.939 40.800 -0.023 0.000 0.967 122 D HN 0.039 nan 8.370 nan 0.000 0.464 123 A N 1.145 123.937 122.820 -0.047 0.000 1.883 123 A HA -0.080 4.240 4.320 0.000 0.000 0.217 123 A C 2.283 179.861 177.584 -0.010 0.000 1.186 123 A CA 2.152 54.172 52.037 -0.028 0.000 0.624 123 A CB -1.093 17.884 19.000 -0.038 0.000 0.822 123 A HN 0.240 nan 8.150 nan 0.000 0.444 124 A N -0.362 122.448 122.820 -0.016 0.000 1.851 124 A HA -0.260 4.060 4.320 0.000 0.000 0.216 124 A C 2.054 179.656 177.584 0.030 0.000 1.195 124 A CA 2.018 54.075 52.037 0.033 0.000 0.622 124 A CB -0.817 18.236 19.000 0.088 0.000 0.831 124 A HN 0.667 nan 8.150 nan 0.000 0.444 125 E N -0.528 119.685 120.200 0.023 0.000 2.171 125 E HA -0.273 4.077 4.350 0.000 0.000 0.197 125 E C 2.008 178.620 176.600 0.021 0.000 0.997 125 E CA 1.518 57.930 56.400 0.021 0.000 0.810 125 E CB -0.113 29.596 29.700 0.014 0.000 0.738 125 E HN 0.782 nan 8.360 nan 0.000 0.467 126 E N 0.278 120.487 120.200 0.016 0.000 2.016 126 E HA -0.269 4.081 4.350 0.000 0.000 0.190 126 E C 2.203 178.818 176.600 0.025 0.000 0.985 126 E CA 1.188 57.599 56.400 0.018 0.000 0.802 126 E CB -0.117 29.588 29.700 0.009 0.000 0.762 126 E HN 0.254 nan 8.360 nan 0.000 0.448 127 Q N 0.597 120.411 119.800 0.024 0.000 2.118 127 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 127 Q C 2.162 178.184 176.000 0.037 0.000 0.998 127 Q CA 2.438 58.258 55.803 0.028 0.000 0.872 127 Q CB -0.232 28.522 28.738 0.028 0.000 0.925 127 Q HN 0.414 nan 8.270 nan 0.000 0.414 128 I N -0.014 120.578 120.570 0.037 0.000 2.142 128 I HA -0.308 3.862 4.170 0.000 0.000 0.240 128 I C 2.451 178.612 176.117 0.074 0.000 1.078 128 I CA 1.540 62.866 61.300 0.043 0.000 1.343 128 I CB -0.418 37.598 38.000 0.027 0.000 1.046 128 I HN 0.237 nan 8.210 nan 0.000 0.405 129 R N 0.749 121.292 120.500 0.072 0.000 2.193 129 R HA -0.149 4.191 4.340 0.000 0.000 0.229 129 R C 1.484 177.834 176.300 0.082 0.000 1.110 129 R CA 1.221 57.381 56.100 0.101 0.000 0.988 129 R CB -0.363 29.978 30.300 0.068 0.000 0.871 129 R HN 0.499 nan 8.270 nan 0.000 0.458 130 D N 0.382 120.816 120.400 0.057 0.000 2.249 130 D HA 0.005 4.645 4.640 0.000 0.000 0.205 130 D C 1.724 178.054 176.300 0.050 0.000 0.962 130 D CA 0.841 54.864 54.000 0.038 0.000 0.860 130 D CB 0.119 40.936 40.800 0.028 0.000 0.955 130 D HN 0.208 nan 8.370 nan 0.000 0.505 131 A N 0.953 123.817 122.820 0.072 0.000 1.872 131 A HA -0.206 4.114 4.320 0.000 0.000 0.214 131 A C 2.079 179.737 177.584 0.124 0.000 1.187 131 A CA 1.427 53.513 52.037 0.081 0.000 0.614 131 A CB -0.795 18.250 19.000 0.075 0.000 0.826 131 A HN 0.187 nan 8.150 nan 0.000 0.442 132 H N 0.401 119.482 119.070 0.017 0.000 2.319 132 H HA -0.115 4.441 4.556 0.000 0.000 0.299 132 H C 1.865 177.200 175.328 0.012 0.000 1.092 132 H CA 2.126 58.183 56.048 0.015 0.000 1.302 132 H CB -0.334 29.435 29.762 0.012 0.000 1.373 132 H HN 0.624 nan 8.280 nan 0.000 0.497 133 E N -0.330 119.840 120.200 -0.051 0.000 2.058 133 E HA -0.181 4.169 4.350 0.000 0.000 0.194 133 E C 2.261 178.826 176.600 -0.057 0.000 0.997 133 E CA 1.062 57.390 56.400 -0.119 0.000 0.801 133 E CB -0.213 29.451 29.700 -0.059 0.000 0.746 133 E HN 0.599 nan 8.360 nan 0.000 0.450 134 A N 0.207 123.026 122.820 -0.002 0.000 2.119 134 A HA 0.106 4.426 4.320 0.000 0.000 0.217 134 A C 1.715 179.314 177.584 0.025 0.000 1.153 134 A CA 1.038 53.082 52.037 0.012 0.000 0.692 134 A CB -0.384 18.632 19.000 0.026 0.000 0.799 134 A HN 0.367 nan 8.150 nan 0.000 0.458 135 G N -0.537 108.292 108.800 0.050 0.000 2.212 135 G HA2 -0.183 3.777 3.960 0.000 0.000 0.255 135 G HA3 -0.183 3.777 3.960 0.000 0.000 0.255 135 G C -0.088 174.861 174.900 0.081 0.000 1.062 135 G CA 0.371 45.520 45.100 0.081 0.000 0.815 135 G HN 0.474 nan 8.290 nan 0.000 0.497 136 D N -0.701 119.750 120.400 0.085 0.000 2.479 136 D HA 0.137 4.777 4.640 0.000 0.000 0.218 136 D C 0.905 177.255 176.300 0.083 0.000 1.177 136 D CA -0.357 53.688 54.000 0.074 0.000 0.830 136 D CB 0.744 41.584 40.800 0.065 0.000 1.014 136 D HN 0.403 nan 8.370 nan 0.000 0.503 137 L N 1.851 123.132 121.223 0.096 0.000 2.361 137 L HA 0.423 4.763 4.340 0.000 0.000 0.278 137 L C 0.630 177.533 176.870 0.055 0.000 1.113 137 L CA 0.046 54.929 54.840 0.072 0.000 0.849 137 L CB 0.866 42.950 42.059 0.042 0.000 1.155 137 L HN -0.074 nan 8.230 nan 0.000 0.452 138 G N 3.742 112.589 108.800 0.077 0.000 2.522 138 G HA2 0.268 4.228 3.960 0.000 0.000 0.304 138 G HA3 0.268 4.228 3.960 0.000 0.000 0.304 138 G C -0.706 174.220 174.900 0.045 0.000 1.210 138 G CA -0.349 44.791 45.100 0.066 0.000 0.960 138 G HN 0.839 nan 8.290 nan 0.000 0.497 139 D N -1.105 119.290 120.400 -0.009 0.000 2.438 139 D HA -0.059 4.581 4.640 0.000 0.000 0.230 139 D C -0.362 175.942 176.300 0.006 0.000 1.248 139 D CA 0.556 54.526 54.000 -0.049 0.000 0.883 139 D CB 0.548 41.278 40.800 -0.116 0.000 1.233 139 D HN 0.153 nan 8.370 nan 0.000 0.500 140 L N 0.242 121.436 121.223 -0.048 0.000 2.362 140 L HA 0.556 4.896 4.340 0.000 0.000 0.275 140 L C 0.252 177.066 176.870 -0.093 0.000 0.998 140 L CA -0.878 53.949 54.840 -0.021 0.000 0.820 140 L CB 1.826 43.849 42.059 -0.061 0.000 1.270 140 L HN 0.359 nan 8.230 nan 0.000 0.415 141 R N 3.341 123.818 120.500 -0.039 0.000 2.771 141 R HA 0.740 5.080 4.340 0.000 0.000 0.274 141 R C -1.454 174.778 176.300 -0.113 0.000 0.987 141 R CA -0.966 55.057 56.100 -0.129 0.000 0.908 141 R CB 2.228 32.449 30.300 -0.132 0.000 1.213 141 R HN 0.424 nan 8.270 nan 0.000 0.468 142 L N 2.669 123.798 121.223 -0.156 0.000 2.282 142 L HA 0.436 4.776 4.340 0.000 0.000 0.288 142 L C -0.092 176.705 176.870 -0.122 0.000 1.033 142 L CA -1.021 53.721 54.840 -0.164 0.000 0.807 142 L CB 1.160 43.102 42.059 -0.195 0.000 1.209 142 L HN 0.388 nan 8.230 nan 0.000 0.423 143 I N 2.800 123.268 120.570 -0.171 0.000 2.436 143 I HA 0.160 4.330 4.170 0.000 0.000 0.289 143 I C 0.521 176.593 176.117 -0.075 0.000 1.083 143 I CA 0.539 61.766 61.300 -0.122 0.000 1.372 143 I CB 0.603 38.447 38.000 -0.261 0.000 1.408 143 I HN 0.648 nan 8.210 nan 0.000 0.516 144 T N 6.175 120.748 114.554 0.031 0.000 2.883 144 T HA 0.629 4.979 4.350 0.000 0.000 0.284 144 T C -0.405 174.395 174.700 0.167 0.000 1.041 144 T CA -0.532 61.615 62.100 0.080 0.000 1.007 144 T CB 2.454 71.386 68.868 0.106 0.000 1.220 144 T HN 0.747 nan 8.240 nan 0.000 0.552 145 H N -1.315 117.811 119.070 0.093 0.000 3.037 145 H HA 0.514 5.070 4.556 0.000 0.000 0.336 145 H C -1.314 174.032 175.328 0.031 0.000 1.323 145 H CA -0.906 55.184 56.048 0.070 0.000 1.159 145 H CB 0.937 30.760 29.762 0.101 0.000 1.882 145 H HN 0.745 nan 8.280 nan 0.000 0.535 146 T N -0.738 113.939 114.554 0.205 0.000 2.912 146 T HA 0.513 4.863 4.350 0.000 0.000 0.280 146 T C 0.005 174.839 174.700 0.224 0.000 0.989 146 T CA -0.776 61.392 62.100 0.113 0.000 0.995 146 T CB 1.551 70.507 68.868 0.148 0.000 1.077 146 T HN 0.346 nan 8.240 nan 0.000 0.531 147 V N 3.016 122.975 119.914 0.075 0.000 2.260 147 V HA 0.275 4.395 4.120 0.000 0.000 0.263 147 V C -1.812 174.284 176.094 0.004 0.000 1.036 147 V CA -1.564 60.705 62.300 -0.052 0.000 0.874 147 V CB 0.465 32.154 31.823 -0.224 0.000 1.116 147 V HN 0.730 nan 8.190 nan 0.000 0.454 148 P HA -0.162 nan 4.420 nan 0.000 0.218 148 P C 1.305 178.543 177.300 -0.103 0.000 1.146 148 P CA 1.187 64.205 63.100 -0.137 0.000 0.813 148 P CB 0.382 32.027 31.700 -0.091 0.000 0.778 149 D N -0.843 119.553 120.400 -0.007 0.000 2.218 149 D HA -0.106 4.534 4.640 0.000 0.000 0.204 149 D C 1.848 178.160 176.300 0.020 0.000 0.976 149 D CA 1.054 55.074 54.000 0.034 0.000 0.853 149 D CB -0.496 40.391 40.800 0.144 0.000 0.939 149 D HN 0.005 nan 8.370 nan 0.000 0.481 150 A N -0.461 122.365 122.820 0.010 0.000 2.119 150 A HA 0.082 4.402 4.320 0.000 0.000 0.217 150 A C 0.747 178.340 177.584 0.015 0.000 1.153 150 A CA 0.413 52.464 52.037 0.024 0.000 0.692 150 A CB 0.239 19.257 19.000 0.031 0.000 0.799 150 A HN 0.094 nan 8.150 nan 0.000 0.458 151 V N 0.555 120.449 119.914 -0.033 0.000 2.293 151 V HA 0.209 4.329 4.120 0.000 0.000 0.275 151 V C -1.913 174.125 176.094 -0.093 0.000 1.021 151 V CA -1.093 61.178 62.300 -0.048 0.000 0.815 151 V CB 1.273 33.038 31.823 -0.098 0.000 1.025 151 V HN 0.163 nan 8.190 nan 0.000 0.448 152 P HA -0.086 nan 4.420 nan 0.000 0.216 152 P C 1.748 178.952 177.300 -0.160 0.000 1.150 152 P CA 1.160 64.208 63.100 -0.086 0.000 0.837 152 P CB 0.305 31.973 31.700 -0.052 0.000 0.786 153 S N -1.085 114.461 115.700 -0.256 0.000 2.442 153 S HA -0.029 4.441 4.470 0.000 0.000 0.236 153 S C 0.937 175.289 174.600 -0.414 0.000 1.007 153 S CA 0.570 58.466 58.200 -0.507 0.000 0.965 153 S CB -0.545 61.931 63.200 -1.208 0.000 0.773 153 S HN -0.058 nan 8.310 nan 0.000 0.504 154 V N 3.195 122.948 119.914 -0.268 0.000 2.385 154 V HA 0.171 4.291 4.120 0.000 0.000 0.269 154 V C -1.582 174.420 176.094 -0.153 0.000 1.043 154 V CA -1.476 60.706 62.300 -0.196 0.000 0.906 154 V CB 1.220 32.835 31.823 -0.346 0.000 0.995 154 V HN 0.151 nan 8.190 nan 0.000 0.467 155 P HA -0.100 nan 4.420 nan 0.000 0.218 155 P C 0.341 177.612 177.300 -0.048 0.000 1.149 155 P CA 0.861 63.924 63.100 -0.061 0.000 0.817 155 P CB 0.105 31.784 31.700 -0.035 0.000 0.785 156 K N 0.003 120.373 120.400 -0.049 0.000 2.276 156 K HA 0.153 4.473 4.320 0.000 0.000 0.259 156 K C 0.379 176.961 176.600 -0.030 0.000 1.001 156 K CA 0.098 56.371 56.287 -0.022 0.000 0.927 156 K CB 0.867 33.373 32.500 0.010 0.000 0.969 156 K HN -0.051 nan 8.250 nan 0.000 0.490 157 K N 0.221 120.626 120.400 0.009 0.000 2.550 157 K HA 0.046 4.366 4.320 0.000 0.000 0.205 157 K C -0.061 176.578 176.600 0.066 0.000 1.429 157 K CA -0.276 56.034 56.287 0.037 0.000 0.997 157 K CB 0.610 33.136 32.500 0.042 0.000 1.328 157 K HN 0.465 nan 8.250 nan 0.000 0.546 158 K N 3.547 123.977 120.400 0.050 0.000 2.430 158 K HA 0.053 4.373 4.320 0.000 0.000 0.280 158 K C -2.610 174.036 176.600 0.076 0.000 1.063 158 K CA -1.259 55.059 56.287 0.052 0.000 1.071 158 K CB 0.311 32.835 32.500 0.040 0.000 0.899 158 K HN -0.196 nan 8.250 nan 0.000 0.473 159 P HA 0.050 nan 4.420 nan 0.000 0.272 159 P C -1.229 176.143 177.300 0.119 0.000 1.223 159 P CA -0.108 63.062 63.100 0.116 0.000 0.784 159 P CB 0.575 32.298 31.700 0.039 0.000 0.923 160 D N 1.474 121.973 120.400 0.165 0.000 2.359 160 D HA 0.197 4.837 4.640 0.000 0.000 0.230 160 D C -0.179 176.199 176.300 0.130 0.000 1.118 160 D CA -0.090 53.983 54.000 0.122 0.000 0.844 160 D CB 0.953 41.808 40.800 0.093 0.000 1.059 160 D HN -0.009 nan 8.370 nan 0.000 0.493 161 V N 4.044 124.030 119.914 0.120 0.000 2.644 161 V HA 0.553 4.673 4.120 0.000 0.000 0.295 161 V C 0.532 176.694 176.094 0.113 0.000 1.053 161 V CA -0.396 61.990 62.300 0.143 0.000 0.987 161 V CB 1.396 33.303 31.823 0.138 0.000 1.006 161 V HN 0.518 nan 8.190 nan 0.000 0.472 162 M N 2.114 121.789 119.600 0.124 0.000 2.346 162 M HA 0.535 5.015 4.480 0.000 0.000 0.287 162 M C -1.113 175.276 176.300 0.149 0.000 1.100 162 M CA -0.514 54.865 55.300 0.131 0.000 0.950 162 M CB 1.729 34.404 32.600 0.124 0.000 1.815 162 M HN 0.706 nan 8.290 nan 0.000 0.497 163 E N 1.922 122.224 120.200 0.170 0.000 2.338 163 E HA 0.525 4.875 4.350 0.000 0.000 0.272 163 E C -1.140 175.584 176.600 0.206 0.000 1.029 163 E CA 0.214 56.705 56.400 0.152 0.000 0.872 163 E CB 1.057 30.863 29.700 0.177 0.000 1.015 163 E HN 0.725 nan 8.360 nan 0.000 0.417 164 T N 4.663 119.233 114.554 0.026 0.000 2.928 164 T HA 0.233 4.583 4.350 0.000 0.000 0.296 164 T C -0.434 173.928 174.700 -0.563 0.000 1.000 164 T CA -0.658 61.337 62.100 -0.175 0.000 0.989 164 T CB 1.146 70.042 68.868 0.045 0.000 1.005 164 T HN 0.496 nan 8.240 nan 0.000 0.442 165 R N 2.261 121.955 120.500 -1.344 0.000 2.623 165 R HA 0.372 4.712 4.340 0.000 0.000 0.271 165 R C -0.853 175.108 176.300 -0.566 0.000 1.043 165 R CA -0.064 55.412 56.100 -1.040 0.000 1.083 165 R CB 0.297 29.611 30.300 -1.642 0.000 0.974 165 R HN 0.391 nan 8.270 nan 0.000 0.436 166 V N 4.126 123.829 119.914 -0.351 0.000 2.334 166 V HA 0.403 4.523 4.120 0.000 0.000 0.281 166 V C 0.526 176.527 176.094 -0.155 0.000 1.016 166 V CA -0.482 61.696 62.300 -0.204 0.000 0.832 166 V CB 1.338 33.075 31.823 -0.143 0.000 0.999 166 V HN 0.941 nan 8.190 nan 0.000 0.439 167 G N 2.708 111.434 108.800 -0.124 0.000 2.388 167 G HA2 0.773 4.733 3.960 0.000 0.000 0.330 167 G HA3 0.773 4.733 3.960 0.000 0.000 0.330 167 G C -0.093 174.766 174.900 -0.070 0.000 1.142 167 G CA 0.010 45.056 45.100 -0.090 0.000 0.908 167 G HN 1.058 nan 8.290 nan 0.000 0.473 168 G N -0.229 108.534 108.800 -0.063 0.000 2.706 168 G HA2 0.629 4.589 3.960 0.000 0.000 0.307 168 G HA3 0.629 4.589 3.960 0.000 0.000 0.307 168 G C 0.662 175.528 174.900 -0.057 0.000 1.307 168 G CA 0.400 45.459 45.100 -0.068 0.000 0.790 168 G HN 0.965 nan 8.290 nan 0.000 0.503 169 G N 0.209 108.973 108.800 -0.061 0.000 2.645 169 G HA2 0.291 4.251 3.960 0.000 0.000 0.179 169 G HA3 0.291 4.251 3.960 0.000 0.000 0.179 169 G C 1.236 176.118 174.900 -0.030 0.000 1.515 169 G CA 1.723 46.797 45.100 -0.044 0.000 0.852 169 G HN 1.727 nan 8.290 nan 0.000 0.481 170 S N -0.375 115.313 115.700 -0.019 0.000 2.614 170 S HA 0.274 4.744 4.470 0.000 0.000 0.265 170 S C 1.645 176.232 174.600 -0.021 0.000 1.303 170 S CA 0.083 58.281 58.200 -0.004 0.000 1.000 170 S CB 1.598 64.811 63.200 0.020 0.000 0.935 170 S HN 1.089 nan 8.310 nan 0.000 0.551 171 V N 0.124 120.019 119.914 -0.032 0.000 2.287 171 V HA -0.137 3.983 4.120 0.000 0.000 0.248 171 V C 2.324 178.334 176.094 -0.141 0.000 1.053 171 V CA 2.107 64.333 62.300 -0.124 0.000 1.027 171 V CB -1.972 29.714 31.823 -0.227 0.000 0.646 171 V HN 0.849 nan 8.190 nan 0.000 0.447 172 S N 0.279 115.959 115.700 -0.033 0.000 2.370 172 S HA -0.222 4.248 4.470 0.000 0.000 0.226 172 S C 1.826 176.438 174.600 0.020 0.000 1.033 172 S CA 1.845 60.077 58.200 0.054 0.000 1.011 172 S CB -0.609 62.708 63.200 0.194 0.000 0.852 172 S HN 0.708 nan 8.310 nan 0.000 0.457 173 D N 1.095 121.502 120.400 0.012 0.000 2.144 173 D HA -0.090 4.550 4.640 0.000 0.000 0.200 173 D C 2.173 178.479 176.300 0.011 0.000 0.978 173 D CA 0.945 54.949 54.000 0.006 0.000 0.833 173 D CB -0.076 40.718 40.800 -0.011 0.000 0.961 173 D HN 0.531 nan 8.370 nan 0.000 0.470 174 R N 0.785 121.281 120.500 -0.006 0.000 2.240 174 R HA 0.097 4.437 4.340 0.000 0.000 0.203 174 R C 2.407 178.712 176.300 0.009 0.000 1.011 174 R CA 0.228 56.341 56.100 0.023 0.000 1.007 174 R CB -0.596 29.696 30.300 -0.014 0.000 0.911 174 R HN 0.138 nan 8.270 nan 0.000 0.468 175 L N 1.166 122.368 121.223 -0.035 0.000 2.005 175 L HA -0.150 4.190 4.340 0.000 0.000 0.207 175 L C 1.340 178.195 176.870 -0.026 0.000 1.072 175 L CA 1.813 56.620 54.840 -0.054 0.000 0.744 175 L CB -0.316 41.696 42.059 -0.079 0.000 0.895 175 L HN 0.200 nan 8.230 nan 0.000 0.433 176 D N -0.796 119.606 120.400 0.003 0.000 2.088 176 D HA -0.296 4.344 4.640 0.000 0.000 0.191 176 D C 1.954 178.267 176.300 0.020 0.000 0.992 176 D CA 1.898 55.906 54.000 0.014 0.000 0.831 176 D CB -0.549 40.268 40.800 0.029 0.000 0.973 176 D HN 0.501 nan 8.370 nan 0.000 0.447 177 H N 1.223 120.263 119.070 -0.049 0.000 2.325 177 H HA -0.201 4.355 4.556 0.000 0.000 0.293 177 H C 1.789 177.075 175.328 -0.070 0.000 1.106 177 H CA 2.484 58.498 56.048 -0.058 0.000 1.247 177 H CB -0.462 29.260 29.762 -0.067 0.000 1.359 177 H HN 0.114 nan 8.280 nan 0.000 0.488 178 A N 0.718 123.411 122.820 -0.213 0.000 1.841 178 A HA -0.164 4.156 4.320 0.000 0.000 0.216 178 A C 2.768 180.218 177.584 -0.223 0.000 1.199 178 A CA 1.844 53.715 52.037 -0.275 0.000 0.621 178 A CB -1.215 17.689 19.000 -0.161 0.000 0.835 178 A HN 0.484 nan 8.150 nan 0.000 0.445 179 L N -0.372 120.773 121.223 -0.130 0.000 2.051 179 L HA -0.298 4.042 4.340 0.000 0.000 0.214 179 L C 2.293 179.107 176.870 -0.093 0.000 1.076 179 L CA 1.779 56.566 54.840 -0.088 0.000 0.758 179 L CB -0.914 41.118 42.059 -0.046 0.000 0.890 179 L HN 0.419 nan 8.230 nan 0.000 0.433 180 D N 0.206 120.546 120.400 -0.101 0.000 2.092 180 D HA -0.179 4.461 4.640 0.000 0.000 0.193 180 D C 2.259 178.490 176.300 -0.115 0.000 0.994 180 D CA 1.449 55.401 54.000 -0.081 0.000 0.828 180 D CB -0.193 40.581 40.800 -0.044 0.000 0.963 180 D HN 0.349 nan 8.370 nan 0.000 0.450 181 I N 0.825 121.267 120.570 -0.213 0.000 2.091 181 I HA -0.274 3.896 4.170 0.000 0.000 0.239 181 I C 2.572 178.608 176.117 -0.135 0.000 1.061 181 I CA 0.856 62.033 61.300 -0.205 0.000 1.317 181 I CB -0.634 37.166 38.000 -0.333 0.000 1.031 181 I HN -0.104 nan 8.210 nan 0.000 0.401 182 V N 0.963 120.790 119.914 -0.145 0.000 2.214 182 V HA -0.299 3.821 4.120 0.000 0.000 0.247 182 V C 2.557 178.615 176.094 -0.060 0.000 1.051 182 V CA 2.097 64.335 62.300 -0.103 0.000 1.003 182 V CB -0.835 30.920 31.823 -0.113 0.000 0.635 182 V HN 0.422 nan 8.190 nan 0.000 0.447 183 E N 0.278 120.448 120.200 -0.050 0.000 2.149 183 E HA -0.297 4.053 4.350 0.000 0.000 0.215 183 E C 1.821 178.404 176.600 -0.028 0.000 1.055 183 E CA 1.978 58.361 56.400 -0.028 0.000 0.870 183 E CB -0.902 28.785 29.700 -0.023 0.000 0.764 183 E HN 0.680 nan 8.360 nan 0.000 0.463 184 D N -0.745 119.638 120.400 -0.029 0.000 2.240 184 D HA -0.166 4.474 4.640 0.000 0.000 0.204 184 D C 1.656 177.947 176.300 -0.015 0.000 1.018 184 D CA 2.255 56.244 54.000 -0.018 0.000 0.887 184 D CB -0.277 40.516 40.800 -0.012 0.000 1.087 184 D HN 0.453 nan 8.370 nan 0.000 0.464 185 G N -3.043 105.754 108.800 -0.006 0.000 3.988 185 G HA2 0.329 4.289 3.960 0.000 0.000 0.195 185 G HA3 0.329 4.289 3.960 0.000 0.000 0.195 185 G C 0.969 175.888 174.900 0.032 0.000 1.060 185 G CA 0.707 45.810 45.100 0.006 0.000 0.847 185 G HN 0.612 nan 8.290 nan 0.000 0.515 186 G N 0.473 109.284 108.800 0.018 0.000 2.245 186 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 186 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 186 G C 0.276 175.265 174.900 0.148 0.000 0.985 186 G CA 0.832 45.952 45.100 0.033 0.000 0.625 186 G HN 0.943 nan 8.290 nan 0.000 0.536 187 E N 1.935 122.209 120.200 0.122 0.000 2.493 187 E HA 0.316 4.666 4.350 0.000 0.000 0.255 187 E C 0.580 177.304 176.600 0.206 0.000 0.999 187 E CA -0.016 56.468 56.400 0.141 0.000 0.934 187 E CB 0.075 29.816 29.700 0.067 0.000 0.940 187 E HN 0.690 nan 8.360 nan 0.000 0.473 188 H N 1.447 120.546 119.070 0.048 0.000 2.985 188 H HA 0.775 5.331 4.556 0.000 0.000 0.360 188 H C -1.604 173.748 175.328 0.039 0.000 1.221 188 H CA -1.082 54.986 56.048 0.033 0.000 1.121 188 H CB 1.147 30.934 29.762 0.043 0.000 1.854 188 H HN 0.439 nan 8.280 nan 0.000 0.551 189 A N 1.420 124.159 122.820 -0.135 0.000 2.469 189 A HA 0.427 4.747 4.320 0.000 0.000 0.299 189 A C 1.154 178.320 177.584 -0.698 0.000 1.098 189 A CA -0.509 51.301 52.037 -0.378 0.000 0.737 189 A CB 1.814 20.700 19.000 -0.191 0.000 1.312 189 A HN 0.830 nan 8.150 nan 0.000 0.414 190 M N 1.286 120.273 119.600 -1.021 0.000 2.192 190 M HA -0.218 4.262 4.480 0.000 0.000 0.259 190 M C 1.175 177.274 176.300 -0.335 0.000 1.071 190 M CA 2.332 57.137 55.300 -0.824 0.000 1.082 190 M CB -0.388 31.904 32.600 -0.513 0.000 1.373 190 M HN 0.791 nan 8.290 nan 0.000 0.408 191 N N 0.424 118.964 118.700 -0.265 0.000 2.244 191 N HA -0.139 4.601 4.740 0.000 0.000 0.183 191 N C 0.916 176.339 175.510 -0.146 0.000 1.016 191 N CA 1.597 54.550 53.050 -0.162 0.000 0.866 191 N CB -0.676 37.730 38.487 -0.135 0.000 0.980 191 N HN 0.513 nan 8.380 nan 0.000 0.430 192 D N 0.309 120.612 120.400 -0.162 0.000 2.378 192 D HA 0.027 4.668 4.640 0.000 0.000 0.222 192 D C 1.662 177.876 176.300 -0.145 0.000 0.980 192 D CA 0.493 54.425 54.000 -0.115 0.000 0.907 192 D CB 0.371 41.137 40.800 -0.057 0.000 0.899 192 D HN 0.435 nan 8.370 nan 0.000 0.527 193 I N -1.961 118.482 120.570 -0.212 0.000 4.046 193 I HA 0.069 4.239 4.170 0.000 0.000 0.285 193 I C 0.135 175.887 176.117 -0.607 0.000 1.183 193 I CA 0.069 61.139 61.300 -0.383 0.000 1.337 193 I CB 0.487 38.265 38.000 -0.370 0.000 1.478 193 I HN -0.251 nan 8.210 nan 0.000 0.452 194 F N 1.127 120.990 119.950 -0.145 0.000 2.541 194 F HA 0.643 5.170 4.527 0.000 0.000 0.331 194 F C 0.179 175.901 175.800 -0.130 0.000 1.057 194 F CA -0.817 57.110 58.000 -0.122 0.000 0.975 194 F CB 1.218 40.131 39.000 -0.146 0.000 1.246 194 F HN -0.172 nan 8.300 nan 0.000 0.484 195 R N 1.005 121.557 120.500 0.086 0.000 2.564 195 R HA 0.773 5.113 4.340 0.000 0.000 0.284 195 R C -1.407 174.894 176.300 0.001 0.000 1.031 195 R CA -0.724 55.379 56.100 0.005 0.000 0.904 195 R CB 1.483 31.768 30.300 -0.025 0.000 1.199 195 R HN 0.844 nan 8.270 nan 0.000 0.443 196 A N 2.151 124.953 122.820 -0.030 0.000 2.587 196 A HA 0.384 4.704 4.320 0.000 0.000 0.235 196 A C 1.342 178.891 177.584 -0.059 0.000 1.044 196 A CA 1.243 53.253 52.037 -0.045 0.000 0.754 196 A CB -0.642 18.332 19.000 -0.043 0.000 0.968 196 A HN 1.719 nan 8.150 nan 0.000 0.509 197 G N 1.422 110.162 108.800 -0.100 0.000 2.254 197 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 197 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 197 G C 0.122 174.866 174.900 -0.260 0.000 1.003 197 G CA 0.347 45.355 45.100 -0.153 0.000 0.622 197 G HN 0.880 nan 8.290 nan 0.000 0.507 198 E N -0.403 119.699 120.200 -0.163 0.000 2.371 198 E HA 0.540 4.890 4.350 0.000 0.000 0.257 198 E C -0.658 175.812 176.600 -0.217 0.000 1.134 198 E CA -0.475 55.853 56.400 -0.120 0.000 0.919 198 E CB 0.666 30.406 29.700 0.067 0.000 1.025 198 E HN 0.373 nan 8.360 nan 0.000 0.438 199 Y N -0.225 120.145 120.300 0.117 0.000 2.361 199 Y HA 0.538 5.088 4.550 0.000 0.000 0.332 199 Y C 0.121 176.119 175.900 0.162 0.000 1.101 199 Y CA -0.707 57.460 58.100 0.111 0.000 1.137 199 Y CB 1.874 40.383 38.460 0.080 0.000 1.207 199 Y HN 0.473 nan 8.280 nan 0.000 0.463 200 A N 1.863 124.860 122.820 0.295 0.000 2.475 200 A HA 0.573 4.893 4.320 0.000 0.000 0.301 200 A C -1.712 175.991 177.584 0.198 0.000 1.059 200 A CA -1.007 51.187 52.037 0.261 0.000 0.710 200 A CB 1.043 20.139 19.000 0.159 0.000 1.288 200 A HN 0.645 nan 8.150 nan 0.000 0.408 201 D N 1.808 122.314 120.400 0.177 0.000 2.347 201 D HA 0.388 5.028 4.640 0.000 0.000 0.235 201 D C -0.416 175.976 176.300 0.153 0.000 1.149 201 D CA 0.128 54.215 54.000 0.144 0.000 0.850 201 D CB 1.511 42.395 40.800 0.139 0.000 1.061 201 D HN 0.140 nan 8.370 nan 0.000 0.487 202 V N 2.280 122.207 119.914 0.021 0.000 2.348 202 V HA 0.491 4.611 4.120 0.000 0.000 0.270 202 V C 0.726 176.730 176.094 -0.150 0.000 1.037 202 V CA -0.672 61.532 62.300 -0.160 0.000 0.872 202 V CB 0.795 32.445 31.823 -0.288 0.000 1.002 202 V HN 0.621 nan 8.190 nan 0.000 0.464 203 A N 4.021 126.712 122.820 -0.215 0.000 2.252 203 A HA 1.005 5.325 4.320 0.000 0.000 0.305 203 A C 0.486 177.868 177.584 -0.336 0.000 1.097 203 A CA 0.116 51.940 52.037 -0.354 0.000 0.849 203 A CB 1.247 19.782 19.000 -0.774 0.000 1.142 203 A HN 1.543 nan 8.150 nan 0.000 0.499 204 G N -1.832 106.788 108.800 -0.300 0.000 2.376 204 G HA2 0.468 4.428 3.960 0.000 0.000 0.302 204 G HA3 0.468 4.428 3.960 0.000 0.000 0.302 204 G C -1.499 173.263 174.900 -0.231 0.000 1.586 204 G CA -0.484 44.459 45.100 -0.261 0.000 0.907 204 G HN 1.106 nan 8.290 nan 0.000 0.655 205 V N 2.671 122.433 119.914 -0.254 0.000 2.389 205 V HA 0.416 4.536 4.120 0.000 0.000 0.264 205 V C 1.552 177.504 176.094 -0.236 0.000 1.049 205 V CA 0.294 62.404 62.300 -0.316 0.000 0.932 205 V CB 0.304 31.801 31.823 -0.543 0.000 1.011 205 V HN 1.223 nan 8.190 nan 0.000 0.475 206 T N 3.595 118.048 114.554 -0.168 0.000 2.576 206 T HA 0.014 4.364 4.350 0.000 0.000 0.351 206 T C 0.188 174.853 174.700 -0.058 0.000 1.066 206 T CA -0.220 61.820 62.100 -0.099 0.000 1.046 206 T CB 0.195 69.028 68.868 -0.057 0.000 0.999 206 T HN 0.602 nan 8.240 nan 0.000 0.544 207 K N 0.709 121.092 120.400 -0.030 0.000 2.322 207 K HA 0.457 4.777 4.320 0.000 0.000 0.283 207 K C 0.720 177.328 176.600 0.014 0.000 1.042 207 K CA -0.408 55.883 56.287 0.005 0.000 0.958 207 K CB 0.745 33.238 32.500 -0.012 0.000 0.984 207 K HN 0.779 nan 8.250 nan 0.000 0.473 208 G N 1.817 110.649 108.800 0.053 0.000 2.415 208 G HA2 0.161 4.121 3.960 0.000 0.000 0.269 208 G HA3 0.161 4.121 3.960 0.000 0.000 0.269 208 G C -0.145 174.735 174.900 -0.032 0.000 1.209 208 G CA -0.525 44.580 45.100 0.009 0.000 0.835 208 G HN 0.614 nan 8.290 nan 0.000 0.534 209 K N 1.519 121.889 120.400 -0.050 0.000 2.619 209 K HA 0.333 4.653 4.320 0.000 0.000 0.201 209 K C 1.196 177.770 176.600 -0.044 0.000 1.090 209 K CA 0.026 56.288 56.287 -0.042 0.000 1.063 209 K CB 1.008 33.487 32.500 -0.035 0.000 0.810 209 K HN 0.958 nan 8.250 nan 0.000 0.506 210 G N 2.076 110.840 108.800 -0.061 0.000 2.581 210 G HA2 -0.380 3.580 3.960 0.000 0.000 0.291 210 G HA3 -0.380 3.580 3.960 0.000 0.000 0.291 210 G C 0.097 174.979 174.900 -0.030 0.000 1.277 210 G CA 0.316 45.383 45.100 -0.053 0.000 0.959 210 G HN 0.349 nan 8.290 nan 0.000 0.554 211 T N -1.208 113.337 114.554 -0.015 0.000 2.869 211 T HA 0.649 4.999 4.350 0.000 0.000 0.295 211 T C -0.194 174.511 174.700 0.008 0.000 0.987 211 T CA -0.002 62.102 62.100 0.006 0.000 1.109 211 T CB 1.817 70.693 68.868 0.013 0.000 0.932 211 T HN 0.748 nan 8.240 nan 0.000 0.518 212 Q N 1.257 121.070 119.800 0.021 0.000 2.456 212 Q HA 0.554 4.894 4.340 0.000 0.000 0.283 212 Q C 0.212 176.243 176.000 0.051 0.000 1.084 212 Q CA -0.790 55.026 55.803 0.021 0.000 0.801 212 Q CB 2.200 30.938 28.738 0.001 0.000 1.434 212 Q HN 1.024 nan 8.270 nan 0.000 0.419 213 G N 0.992 109.823 108.800 0.052 0.000 2.569 213 G HA2 0.282 4.242 3.960 0.000 0.000 0.249 213 G HA3 0.282 4.242 3.960 0.000 0.000 0.249 213 G C -1.774 173.200 174.900 0.123 0.000 1.216 213 G CA -0.890 44.258 45.100 0.080 0.000 0.845 213 G HN 0.315 nan 8.290 nan 0.000 0.568 214 P HA -0.156 nan 4.420 nan 0.000 0.216 214 P C 2.193 179.623 177.300 0.217 0.000 1.154 214 P CA 0.620 63.894 63.100 0.290 0.000 0.865 214 P CB 0.114 31.934 31.700 0.200 0.000 0.789 215 V N 0.235 120.227 119.914 0.131 0.000 2.250 215 V HA -0.313 3.807 4.120 0.000 0.000 0.250 215 V C 2.470 178.607 176.094 0.073 0.000 1.060 215 V CA 2.230 64.587 62.300 0.094 0.000 1.030 215 V CB -0.842 31.020 31.823 0.066 0.000 0.643 215 V HN 0.199 nan 8.190 nan 0.000 0.445 216 K N -0.682 119.748 120.400 0.050 0.000 2.166 216 K HA -0.063 4.257 4.320 0.000 0.000 0.201 216 K C 2.388 178.965 176.600 -0.037 0.000 1.052 216 K CA 0.660 56.952 56.287 0.007 0.000 0.969 216 K CB -0.030 32.470 32.500 -0.001 0.000 0.761 216 K HN 0.258 nan 8.250 nan 0.000 0.459 217 R N -0.886 119.595 120.500 -0.033 0.000 2.115 217 R HA -0.100 4.240 4.340 0.000 0.000 0.226 217 R C 0.574 176.589 176.300 -0.474 0.000 1.100 217 R CA 1.514 57.479 56.100 -0.224 0.000 0.980 217 R CB 0.102 30.311 30.300 -0.153 0.000 0.875 217 R HN 0.270 nan 8.270 nan 0.000 0.445 218 W N -1.588 119.712 121.300 0.001 0.000 2.534 218 W HA 0.362 5.022 4.660 0.000 0.000 0.339 218 W C 0.686 177.201 176.519 -0.006 0.000 0.961 218 W CA 0.232 57.574 57.345 -0.005 0.000 1.545 218 W CB 0.900 30.361 29.460 0.003 0.000 1.104 218 W HN 0.204 nan 8.180 nan 0.000 0.538 219 G N 1.788 110.681 108.800 0.155 0.000 2.198 219 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 219 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 219 G C 0.058 175.021 174.900 0.106 0.000 1.042 219 G CA 0.125 45.285 45.100 0.099 0.000 0.791 219 G HN 0.455 nan 8.290 nan 0.000 0.502 220 V N -2.763 117.226 119.914 0.125 0.000 2.953 220 V HA 0.690 4.810 4.120 0.000 0.000 0.304 220 V C 0.773 176.904 176.094 0.063 0.000 1.073 220 V CA -0.852 61.500 62.300 0.086 0.000 1.064 220 V CB 1.172 33.044 31.823 0.082 0.000 1.047 220 V HN 0.453 nan 8.190 nan 0.000 0.478 221 Q N 1.531 121.357 119.800 0.044 0.000 2.535 221 Q HA 0.305 4.645 4.340 0.000 0.000 0.228 221 Q C -0.257 175.769 176.000 0.044 0.000 1.062 221 Q CA -0.221 55.605 55.803 0.038 0.000 0.967 221 Q CB 0.644 29.397 28.738 0.025 0.000 1.273 221 Q HN 0.714 nan 8.270 nan 0.000 0.554 222 K N 0.868 121.295 120.400 0.046 0.000 2.148 222 K HA 0.345 4.665 4.320 0.000 0.000 0.239 222 K C -0.148 176.488 176.600 0.061 0.000 1.018 222 K CA -0.907 55.413 56.287 0.057 0.000 0.923 222 K CB 0.623 33.155 32.500 0.054 0.000 1.117 222 K HN 0.305 nan 8.250 nan 0.000 0.477 223 R N 1.812 122.362 120.500 0.084 0.000 2.491 223 R HA 0.138 4.478 4.340 0.000 0.000 0.283 223 R C 0.245 176.611 176.300 0.111 0.000 1.072 223 R CA -0.037 56.123 56.100 0.101 0.000 1.048 223 R CB 0.395 30.791 30.300 0.161 0.000 0.983 223 R HN 0.394 nan 8.270 nan 0.000 0.450 224 K N 0.642 121.117 120.400 0.124 0.000 2.240 224 K HA 0.403 4.723 4.320 0.000 0.000 0.237 224 K C 1.003 177.701 176.600 0.163 0.000 1.027 224 K CA -0.150 56.212 56.287 0.125 0.000 0.937 224 K CB 0.518 33.078 32.500 0.100 0.000 1.171 224 K HN 0.686 nan 8.250 nan 0.000 0.479 225 G N 1.287 110.148 108.800 0.101 0.000 2.616 225 G HA2 -0.412 3.548 3.960 0.000 0.000 0.361 225 G HA3 -0.412 3.548 3.960 0.000 0.000 0.361 225 G C 0.987 175.892 174.900 0.008 0.000 1.361 225 G CA 1.270 46.401 45.100 0.051 0.000 0.969 225 G HN 0.675 nan 8.290 nan 0.000 0.528 226 K N -0.370 119.968 120.400 -0.103 0.000 2.209 226 K HA -0.137 4.183 4.320 0.000 0.000 0.204 226 K C 2.250 178.777 176.600 -0.123 0.000 1.048 226 K CA 1.660 57.864 56.287 -0.140 0.000 0.940 226 K CB -0.271 32.100 32.500 -0.214 0.000 0.729 226 K HN 0.662 nan 8.250 nan 0.000 0.451 227 H N -0.458 118.634 119.070 0.037 0.000 2.457 227 H HA -0.090 4.466 4.556 0.000 0.000 0.297 227 H C 1.767 177.153 175.328 0.098 0.000 1.092 227 H CA 1.308 57.387 56.048 0.050 0.000 1.309 227 H CB 0.014 29.790 29.762 0.024 0.000 1.382 227 H HN 0.334 nan 8.280 nan 0.000 0.535 228 A N 0.812 123.739 122.820 0.178 0.000 2.167 228 A HA -0.025 4.295 4.320 0.000 0.000 0.214 228 A C 2.288 179.940 177.584 0.114 0.000 1.151 228 A CA 0.406 52.530 52.037 0.145 0.000 0.735 228 A CB -0.089 18.973 19.000 0.104 0.000 0.802 228 A HN 0.230 nan 8.150 nan 0.000 0.467 229 R N -0.914 119.643 120.500 0.096 0.000 2.334 229 R HA 0.079 4.419 4.340 0.000 0.000 0.212 229 R C 1.042 177.402 176.300 0.100 0.000 0.897 229 R CA 0.071 56.215 56.100 0.073 0.000 1.056 229 R CB 0.205 30.529 30.300 0.039 0.000 1.046 229 R HN 0.405 nan 8.270 nan 0.000 0.513 230 Q N -0.578 119.326 119.800 0.173 0.000 2.451 230 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 230 Q C 1.032 177.244 176.000 0.353 0.000 0.947 230 Q CA 1.027 56.985 55.803 0.259 0.000 0.937 230 Q CB 1.091 30.002 28.738 0.289 0.000 1.025 230 Q HN 0.523 nan 8.270 nan 0.000 0.511 231 G N -1.232 107.690 108.800 0.204 0.000 2.227 231 G HA2 -0.121 3.839 3.960 0.000 0.000 0.168 231 G HA3 -0.121 3.839 3.960 0.000 0.000 0.168 231 G C -0.578 174.054 174.900 -0.447 0.000 1.006 231 G CA -0.675 44.301 45.100 -0.206 0.000 0.684 231 G HN 0.136 nan 8.290 nan 0.000 0.489 232 W N 0.108 121.424 121.300 0.027 0.000 2.683 232 W HA 0.661 5.321 4.660 0.000 0.000 0.329 232 W C 0.522 177.061 176.519 0.033 0.000 1.037 232 W CA -0.747 56.614 57.345 0.027 0.000 1.232 232 W CB 1.414 30.891 29.460 0.029 0.000 1.390 232 W HN 0.043 nan 8.180 nan 0.000 0.465 233 R N 0.677 121.278 120.500 0.168 0.000 2.428 233 R HA 0.157 4.497 4.340 0.000 0.000 0.193 233 R C 0.947 177.311 176.300 0.105 0.000 0.852 233 R CA 0.252 56.423 56.100 0.119 0.000 1.055 233 R CB 0.737 31.073 30.300 0.061 0.000 1.343 233 R HN 0.278 nan 8.270 nan 0.000 0.655 234 R N 1.088 121.644 120.500 0.093 0.000 2.727 234 R HA 0.319 4.659 4.340 0.000 0.000 0.410 234 R C -0.564 175.793 176.300 0.096 0.000 1.101 234 R CA -0.180 55.969 56.100 0.082 0.000 1.045 234 R CB 1.083 31.417 30.300 0.058 0.000 1.380 234 R HN -0.139 nan 8.270 nan 0.000 0.587 235 R N 1.288 121.869 120.500 0.136 0.000 2.637 235 R HA 0.453 4.793 4.340 0.000 0.000 0.291 235 R C 0.299 176.667 176.300 0.113 0.000 0.963 235 R CA -0.861 55.327 56.100 0.146 0.000 0.901 235 R CB 1.876 32.325 30.300 0.249 0.000 1.160 235 R HN 0.128 nan 8.270 nan 0.000 0.457 236 I N -0.983 119.629 120.570 0.070 0.000 2.720 236 I HA 0.284 4.454 4.170 0.000 0.000 0.287 236 I C 1.306 177.421 176.117 -0.003 0.000 1.090 236 I CA -0.139 61.176 61.300 0.024 0.000 1.384 236 I CB 0.974 38.973 38.000 -0.001 0.000 1.420 236 I HN 0.701 nan 8.210 nan 0.000 0.575 237 G N 4.470 113.244 108.800 -0.042 0.000 2.586 237 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 237 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 237 G C 0.498 175.353 174.900 -0.076 0.000 1.216 237 G CA 1.327 46.377 45.100 -0.084 0.000 0.786 237 G HN 1.013 nan 8.290 nan 0.000 0.583 238 N N -1.473 117.193 118.700 -0.058 0.000 2.591 238 N HA 0.243 4.983 4.740 0.000 0.000 0.263 238 N C -0.014 175.468 175.510 -0.045 0.000 1.308 238 N CA -0.732 52.286 53.050 -0.052 0.000 0.837 238 N CB 1.143 39.596 38.487 -0.056 0.000 1.548 238 N HN 0.050 nan 8.380 nan 0.000 0.493 239 L N 0.189 121.387 121.223 -0.041 0.000 2.627 239 L HA 0.360 4.700 4.340 0.000 0.000 0.232 239 L C 1.093 177.938 176.870 -0.041 0.000 1.150 239 L CA 0.371 55.185 54.840 -0.043 0.000 0.917 239 L CB -0.950 41.087 42.059 -0.035 0.000 1.104 239 L HN 0.948 nan 8.230 nan 0.000 0.445 240 G N -0.105 108.674 108.800 -0.035 0.000 2.359 240 G HA2 0.012 3.972 3.960 0.000 0.000 0.303 240 G HA3 0.012 3.972 3.960 0.000 0.000 0.303 240 G C -3.109 171.792 174.900 0.001 0.000 1.293 240 G CA -0.966 44.122 45.100 -0.020 0.000 0.964 240 G HN -0.144 nan 8.290 nan 0.000 0.531 241 P HA 0.184 nan 4.420 nan 0.000 0.278 241 P C 0.518 177.905 177.300 0.145 0.000 1.258 241 P CA -0.516 62.632 63.100 0.079 0.000 0.811 241 P CB 1.055 32.795 31.700 0.068 0.000 1.063 242 W N 1.809 123.096 121.300 -0.023 0.000 2.317 242 W HA -0.096 4.564 4.660 0.000 0.000 0.318 242 W C -0.128 176.381 176.519 -0.017 0.000 1.227 242 W CA 1.496 58.829 57.345 -0.019 0.000 1.269 242 W CB -0.664 28.786 29.460 -0.017 0.000 1.155 242 W HN 0.312 nan 8.180 nan 0.000 0.484 243 N N 0.684 119.569 118.700 0.309 0.000 2.284 243 N HA 0.219 4.959 4.740 0.000 0.000 0.300 243 N C -2.450 173.110 175.510 0.083 0.000 1.047 243 N CA -1.152 51.995 53.050 0.161 0.000 0.821 243 N CB 1.884 40.409 38.487 0.063 0.000 1.337 243 N HN -0.157 nan 8.380 nan 0.000 0.482 244 P HA 0.073 nan 4.420 nan 0.000 0.268 244 P C -0.341 177.007 177.300 0.082 0.000 1.205 244 P CA -0.207 62.930 63.100 0.061 0.000 0.771 244 P CB 0.451 32.171 31.700 0.032 0.000 0.858 245 S N 3.518 119.274 115.700 0.094 0.000 4.175 245 S HA 0.283 4.753 4.470 0.000 0.000 0.193 245 S C 0.541 175.164 174.600 0.038 0.000 1.373 245 S CA -0.691 57.561 58.200 0.085 0.000 0.908 245 S CB -0.907 62.361 63.200 0.112 0.000 1.547 245 S HN 0.669 nan 8.310 nan 0.000 0.440 246 R N -1.636 118.878 120.500 0.024 0.000 2.753 246 R HA 0.459 4.799 4.340 0.000 0.000 0.272 246 R C -2.119 174.180 176.300 -0.002 0.000 1.034 246 R CA -1.063 55.042 56.100 0.008 0.000 0.869 246 R CB 0.536 30.842 30.300 0.010 0.000 1.264 246 R HN 0.055 nan 8.270 nan 0.000 0.481 247 V N 2.499 122.407 119.914 -0.010 0.000 2.408 247 V HA 0.309 4.429 4.120 0.000 0.000 0.267 247 V C 0.633 176.712 176.094 -0.024 0.000 1.047 247 V CA -0.417 61.871 62.300 -0.021 0.000 0.937 247 V CB 0.975 32.783 31.823 -0.024 0.000 0.999 247 V HN 0.537 nan 8.190 nan 0.000 0.472 248 R N 2.972 123.453 120.500 -0.031 0.000 2.442 248 R HA 0.088 4.428 4.340 0.000 0.000 0.291 248 R C 1.616 177.883 176.300 -0.055 0.000 1.069 248 R CA 0.415 56.493 56.100 -0.036 0.000 1.022 248 R CB 0.888 31.166 30.300 -0.037 0.000 0.976 248 R HN 0.954 nan 8.270 nan 0.000 0.443 249 S N 0.994 116.668 115.700 -0.043 0.000 2.440 249 S HA -0.191 4.279 4.470 0.000 0.000 0.240 249 S C 1.681 176.220 174.600 -0.103 0.000 1.014 249 S CA 1.793 59.962 58.200 -0.052 0.000 0.980 249 S CB -0.430 62.758 63.200 -0.020 0.000 0.775 249 S HN 0.825 nan 8.310 nan 0.000 0.499 250 T N -0.409 114.079 114.554 -0.109 0.000 3.113 250 T HA 0.151 4.501 4.350 0.000 0.000 0.263 250 T C 0.620 175.163 174.700 -0.262 0.000 1.143 250 T CA 0.361 62.365 62.100 -0.160 0.000 1.090 250 T CB -0.714 68.093 68.868 -0.101 0.000 0.922 250 T HN 0.380 nan 8.240 nan 0.000 0.521 251 V N 4.202 123.972 119.914 -0.240 0.000 2.488 251 V HA 0.371 4.492 4.120 0.000 0.000 0.277 251 V C -2.274 173.556 176.094 -0.441 0.000 1.046 251 V CA -2.746 59.390 62.300 -0.274 0.000 0.986 251 V CB 0.713 32.439 31.823 -0.162 0.000 0.989 251 V HN 0.199 nan 8.190 nan 0.000 0.475 252 P HA 0.114 nan 4.420 nan 0.000 0.260 252 P C -0.840 176.230 177.300 -0.383 0.000 1.185 252 P CA 0.459 63.025 63.100 -0.890 0.000 0.763 252 P CB 0.413 31.788 31.700 -0.542 0.000 0.776 253 Q N 0.525 120.185 119.800 -0.233 0.000 2.553 253 Q HA 0.247 4.587 4.340 0.000 0.000 0.293 253 Q C -0.257 175.889 176.000 0.244 0.000 1.038 253 Q CA -1.015 54.813 55.803 0.041 0.000 0.777 253 Q CB 1.914 30.662 28.738 0.016 0.000 1.487 253 Q HN 0.475 nan 8.270 nan 0.000 0.426 254 Q N 0.334 120.236 119.800 0.171 0.000 2.474 254 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 254 Q C -0.572 175.529 176.000 0.169 0.000 1.048 254 Q CA 0.904 56.807 55.803 0.167 0.000 0.922 254 Q CB 0.661 29.459 28.738 0.100 0.000 1.288 254 Q HN 0.801 nan 8.270 nan 0.000 0.484 255 G N 1.612 110.494 108.800 0.136 0.000 2.325 255 G HA2 0.009 3.970 3.960 0.000 0.000 0.295 255 G HA3 0.009 3.970 3.960 0.000 0.000 0.295 255 G C -1.624 173.323 174.900 0.079 0.000 1.274 255 G CA -0.723 44.447 45.100 0.118 0.000 0.857 255 G HN 0.517 nan 8.290 nan 0.000 0.499 256 Q N 1.276 121.126 119.800 0.083 0.000 2.296 256 Q HA 0.470 4.810 4.340 0.000 0.000 0.263 256 Q C -0.053 175.990 176.000 0.071 0.000 1.026 256 Q CA 0.273 56.105 55.803 0.050 0.000 0.912 256 Q CB 0.534 29.305 28.738 0.055 0.000 1.198 256 Q HN 0.858 nan 8.270 nan 0.000 0.407 257 T N 0.632 115.191 114.554 0.009 0.000 2.812 257 T HA 0.771 5.121 4.350 0.000 0.000 0.282 257 T C 0.140 174.795 174.700 -0.075 0.000 0.990 257 T CA 0.155 62.277 62.100 0.036 0.000 0.960 257 T CB 1.496 70.356 68.868 -0.014 0.000 0.948 257 T HN 0.781 nan 8.240 nan 0.000 0.438 258 G N 2.170 110.868 108.800 -0.171 0.000 2.655 258 G HA2 0.204 4.164 3.960 0.000 0.000 0.680 258 G HA3 0.204 4.164 3.960 0.000 0.000 0.680 258 G C -0.371 174.208 174.900 -0.535 0.000 1.302 258 G CA -0.107 44.843 45.100 -0.250 0.000 0.872 258 G HN 2.024 nan 8.290 nan 0.000 0.540 259 Y N 0.055 120.132 120.300 -0.372 0.000 3.234 259 Y HA -0.213 4.337 4.550 0.000 0.000 0.207 259 Y C 0.420 176.111 175.900 -0.349 0.000 1.316 259 Y CA 1.818 59.743 58.100 -0.292 0.000 1.309 259 Y CB -1.710 36.607 38.460 -0.239 0.000 1.408 259 Y HN 0.925 nan 8.280 nan 0.000 0.544 260 H N -0.296 118.694 119.070 -0.134 0.000 2.679 260 H HA 0.456 5.012 4.556 0.000 0.000 0.367 260 H C -0.177 175.043 175.328 -0.180 0.000 1.162 260 H CA -0.635 55.338 56.048 -0.125 0.000 1.181 260 H CB 1.177 30.898 29.762 -0.068 0.000 1.693 260 H HN 0.402 nan 8.280 nan 0.000 0.538 261 Q N 2.398 122.180 119.800 -0.030 0.000 2.314 261 Q HA 0.272 4.612 4.340 0.000 0.000 0.258 261 Q C -0.730 175.242 176.000 -0.046 0.000 0.954 261 Q CA -0.589 55.152 55.803 -0.104 0.000 0.890 261 Q CB 0.581 29.241 28.738 -0.130 0.000 1.210 261 Q HN 0.496 nan 8.270 nan 0.000 0.410 262 R N 2.824 123.271 120.500 -0.088 0.000 2.533 262 R HA 0.318 4.658 4.340 0.000 0.000 0.288 262 R C -1.370 174.876 176.300 -0.090 0.000 1.039 262 R CA -0.611 55.465 56.100 -0.040 0.000 0.909 262 R CB 2.219 32.495 30.300 -0.039 0.000 1.195 262 R HN 0.637 nan 8.270 nan 0.000 0.438 263 T N 2.125 116.648 114.554 -0.051 0.000 2.929 263 T HA 0.167 4.517 4.350 0.000 0.000 0.331 263 T C 0.028 174.732 174.700 0.007 0.000 1.120 263 T CA -0.376 61.696 62.100 -0.048 0.000 0.973 263 T CB 0.578 69.435 68.868 -0.019 0.000 1.036 263 T HN 0.347 nan 8.240 nan 0.000 0.502 264 E N 3.638 123.831 120.200 -0.010 0.000 2.003 264 E HA 0.255 4.605 4.350 0.000 0.000 0.279 264 E C -0.352 176.266 176.600 0.030 0.000 1.132 264 E CA -0.644 55.759 56.400 0.005 0.000 0.888 264 E CB 0.142 29.827 29.700 -0.024 0.000 1.056 264 E HN 0.324 nan 8.360 nan 0.000 0.399 265 L N 4.275 125.521 121.223 0.038 0.000 2.467 265 L HA 0.041 4.381 4.340 0.000 0.000 0.270 265 L C 0.457 177.354 176.870 0.045 0.000 1.205 265 L CA 0.366 55.232 54.840 0.043 0.000 0.828 265 L CB 0.109 42.182 42.059 0.025 0.000 1.101 265 L HN 0.634 nan 8.230 nan 0.000 0.479 266 N N 0.771 119.507 118.700 0.061 0.000 2.705 266 N HA -0.194 4.546 4.740 0.000 0.000 0.255 266 N C -0.671 174.955 175.510 0.192 0.000 1.008 266 N CA 0.696 53.789 53.050 0.071 0.000 0.742 266 N CB -0.843 37.582 38.487 -0.103 0.000 0.906 266 N HN 0.450 nan 8.380 nan 0.000 0.541 267 K N 0.956 121.486 120.400 0.218 0.000 2.201 267 K HA 0.218 4.538 4.320 0.000 0.000 0.278 267 K C 0.786 177.542 176.600 0.261 0.000 1.027 267 K CA -0.430 55.980 56.287 0.205 0.000 0.909 267 K CB 1.725 34.295 32.500 0.117 0.000 1.062 267 K HN 0.254 nan 8.250 nan 0.000 0.465 268 R N 3.797 124.424 120.500 0.212 0.000 2.298 268 R HA 0.189 4.529 4.340 0.000 0.000 0.310 268 R C -0.336 175.939 176.300 -0.040 0.000 1.068 268 R CA -0.412 55.664 56.100 -0.039 0.000 0.957 268 R CB 0.357 30.598 30.300 -0.099 0.000 1.003 268 R HN 0.499 nan 8.270 nan 0.000 0.454 269 L N 7.012 128.181 121.223 -0.091 0.000 2.363 269 L HA 0.105 4.445 4.340 0.000 0.000 0.286 269 L C 1.254 178.087 176.870 -0.061 0.000 1.106 269 L CA -0.509 54.298 54.840 -0.055 0.000 0.859 269 L CB 0.793 42.809 42.059 -0.072 0.000 1.223 269 L HN 0.727 nan 8.230 nan 0.000 0.446 270 I N 1.248 121.804 120.570 -0.023 0.000 2.493 270 I HA -0.044 4.126 4.170 0.000 0.000 0.254 270 I C 0.534 176.651 176.117 -0.001 0.000 1.160 270 I CA 1.173 62.466 61.300 -0.012 0.000 1.445 270 I CB -0.735 37.272 38.000 0.011 0.000 1.086 270 I HN 0.703 nan 8.210 nan 0.000 0.433 271 D N -0.887 119.519 120.400 0.010 0.000 2.785 271 D HA 0.296 4.936 4.640 0.000 0.000 0.239 271 D C -1.251 175.049 176.300 -0.001 0.000 1.142 271 D CA -0.402 53.608 54.000 0.016 0.000 0.734 271 D CB 1.068 41.908 40.800 0.067 0.000 1.820 271 D HN -0.071 nan 8.370 nan 0.000 0.461 272 I N 3.089 123.608 120.570 -0.086 0.000 2.411 272 I HA 0.713 4.883 4.170 0.000 0.000 0.284 272 I C 0.853 176.776 176.117 -0.325 0.000 1.012 272 I CA -0.410 60.773 61.300 -0.195 0.000 1.119 272 I CB 1.488 39.386 38.000 -0.170 0.000 1.261 272 I HN 0.447 nan 8.210 nan 0.000 0.448 273 G N 4.670 113.030 108.800 -0.733 0.000 3.247 273 G HA2 0.735 4.695 3.960 0.000 0.000 0.199 273 G HA3 0.735 4.695 3.960 0.000 0.000 0.199 273 G C -1.345 173.028 174.900 -0.878 0.000 1.172 273 G CA -0.261 44.362 45.100 -0.795 0.000 0.844 273 G HN 0.550 nan 8.290 nan 0.000 0.619 274 E N -2.087 117.759 120.200 -0.589 0.000 2.431 274 E HA 0.481 4.831 4.350 0.000 0.000 0.287 274 E C -0.296 176.367 176.600 0.106 0.000 1.032 274 E CA 0.192 56.488 56.400 -0.174 0.000 0.839 274 E CB 1.087 30.718 29.700 -0.114 0.000 1.218 274 E HN 1.907 nan 8.360 nan 0.000 0.424 275 G N 2.954 111.883 108.800 0.216 0.000 2.297 275 G HA2 -0.027 3.933 3.960 0.000 0.000 0.209 275 G HA3 -0.027 3.933 3.960 0.000 0.000 0.209 275 G C -0.737 174.291 174.900 0.214 0.000 1.267 275 G CA 0.103 45.314 45.100 0.186 0.000 1.127 275 G HN 0.737 nan 8.290 nan 0.000 0.498 276 D N -0.508 119.974 120.400 0.136 0.000 2.535 276 D HA 0.212 4.852 4.640 0.000 0.000 0.229 276 D C 1.132 177.448 176.300 0.026 0.000 1.238 276 D CA 0.547 54.594 54.000 0.078 0.000 0.824 276 D CB 0.280 41.111 40.800 0.050 0.000 1.045 276 D HN 0.621 nan 8.370 nan 0.000 0.500 277 E N 1.232 121.464 120.200 0.053 0.000 2.085 277 E HA -0.095 4.255 4.350 0.000 0.000 0.194 277 E C -0.611 175.931 176.600 -0.096 0.000 0.994 277 E CA 1.424 57.827 56.400 0.006 0.000 0.801 277 E CB -0.676 29.073 29.700 0.081 0.000 0.743 277 E HN 0.380 nan 8.360 nan 0.000 0.453 278 P HA -0.028 nan 4.420 nan 0.000 0.227 278 P C 0.058 177.322 177.300 -0.060 0.000 1.161 278 P CA 0.740 63.698 63.100 -0.236 0.000 0.788 278 P CB 0.063 31.426 31.700 -0.563 0.000 0.822 279 T N 1.318 115.844 114.554 -0.046 0.000 2.946 279 T HA 0.096 4.446 4.350 0.000 0.000 0.312 279 T C 0.490 174.975 174.700 -0.359 0.000 1.066 279 T CA 0.335 62.347 62.100 -0.147 0.000 1.138 279 T CB 0.572 69.394 68.868 -0.076 0.000 1.014 279 T HN -0.226 nan 8.240 nan 0.000 0.544 280 V N 3.221 122.666 119.914 -0.781 0.000 2.716 280 V HA 0.190 4.310 4.120 0.000 0.000 0.304 280 V C 0.235 176.117 176.094 -0.352 0.000 1.053 280 V CA -0.881 61.102 62.300 -0.529 0.000 0.984 280 V CB 1.680 33.127 31.823 -0.627 0.000 1.021 280 V HN 0.830 nan 8.190 nan 0.000 0.467 281 D N 2.572 122.853 120.400 -0.198 0.000 2.458 281 D HA 0.386 5.026 4.640 0.000 0.000 0.243 281 D C 1.077 177.307 176.300 -0.115 0.000 1.146 281 D CA 1.463 55.389 54.000 -0.124 0.000 0.877 281 D CB 1.079 41.837 40.800 -0.070 0.000 1.176 281 D HN 0.923 nan 8.370 nan 0.000 0.461 282 G N 1.204 109.950 108.800 -0.089 0.000 2.299 282 G HA2 -0.021 3.939 3.960 0.000 0.000 0.237 282 G HA3 -0.021 3.939 3.960 0.000 0.000 0.237 282 G C 0.628 175.487 174.900 -0.068 0.000 1.027 282 G CA 0.215 45.277 45.100 -0.062 0.000 0.619 282 G HN 1.429 nan 8.290 nan 0.000 0.513 283 G N -1.049 107.673 108.800 -0.130 0.000 2.784 283 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 283 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 283 G C -0.273 174.574 174.900 -0.088 0.000 1.156 283 G CA -0.156 44.876 45.100 -0.113 0.000 0.757 283 G HN 1.199 nan 8.290 nan 0.000 0.642 284 F N 0.701 120.706 119.950 0.091 0.000 2.602 284 F HA 0.261 4.788 4.527 0.000 0.000 0.385 284 F C 1.751 177.621 175.800 0.116 0.000 1.063 284 F CA -0.077 57.986 58.000 0.106 0.000 1.233 284 F CB 0.780 39.876 39.000 0.160 0.000 1.067 284 F HN 0.384 nan 8.300 nan 0.000 0.564 285 V N 5.764 125.830 119.914 0.254 0.000 2.584 285 V HA -0.159 3.961 4.120 0.000 0.000 0.303 285 V C 0.809 177.011 176.094 0.181 0.000 1.035 285 V CA 0.018 62.416 62.300 0.164 0.000 1.172 285 V CB -0.260 31.632 31.823 0.116 0.000 0.896 285 V HN 0.979 nan 8.190 nan 0.000 0.486 286 N N 2.335 121.118 118.700 0.138 0.000 2.753 286 N HA -0.257 4.483 4.740 0.000 0.000 0.251 286 N C -0.013 175.616 175.510 0.198 0.000 1.097 286 N CA 1.824 54.950 53.050 0.127 0.000 0.786 286 N CB -0.900 37.649 38.487 0.103 0.000 1.137 286 N HN 0.930 nan 8.380 nan 0.000 0.566 287 Y N -0.941 119.410 120.300 0.086 0.000 3.266 287 Y HA 0.500 5.050 4.550 0.000 0.000 0.189 287 Y C 1.410 177.367 175.900 0.094 0.000 0.895 287 Y CA 1.756 59.909 58.100 0.089 0.000 1.706 287 Y CB 0.373 38.900 38.460 0.111 0.000 1.449 287 Y HN 0.147 nan 8.280 nan 0.000 0.391 288 G N 0.469 109.346 108.800 0.129 0.000 2.334 288 G HA2 0.140 4.100 3.960 0.000 0.000 0.249 288 G HA3 0.140 4.100 3.960 0.000 0.000 0.249 288 G C -1.655 173.355 174.900 0.184 0.000 1.327 288 G CA -0.728 44.376 45.100 0.007 0.000 0.979 288 G HN 0.145 nan 8.290 nan 0.000 0.471 289 E N -0.728 119.531 120.200 0.099 0.000 2.195 289 E HA 0.595 4.945 4.350 0.000 0.000 0.271 289 E C -0.713 176.007 176.600 0.201 0.000 0.923 289 E CA -0.827 55.648 56.400 0.126 0.000 0.790 289 E CB 2.907 32.627 29.700 0.035 0.000 1.155 289 E HN 0.342 nan 8.360 nan 0.000 0.402 290 V N 1.870 121.942 119.914 0.263 0.000 2.612 290 V HA 0.310 4.430 4.120 0.000 0.000 0.301 290 V C -0.482 175.708 176.094 0.161 0.000 1.046 290 V CA -0.229 62.224 62.300 0.255 0.000 0.946 290 V CB 1.602 33.605 31.823 0.301 0.000 1.003 290 V HN 0.797 nan 8.190 nan 0.000 0.459 291 D N 1.977 122.476 120.400 0.164 0.000 3.171 291 D HA 0.491 5.131 4.640 0.000 0.000 0.240 291 D C -0.205 176.180 176.300 0.142 0.000 1.432 291 D CA 0.722 54.806 54.000 0.140 0.000 0.892 291 D CB 0.135 40.989 40.800 0.091 0.000 1.499 291 D HN 0.881 nan 8.370 nan 0.000 0.597 292 G N 0.891 109.805 108.800 0.190 0.000 2.364 292 G HA2 0.422 4.382 3.960 0.000 0.000 0.286 292 G HA3 0.422 4.382 3.960 0.000 0.000 0.286 292 G C -2.994 172.001 174.900 0.157 0.000 1.241 292 G CA -0.740 44.446 45.100 0.143 0.000 0.887 292 G HN 0.032 nan 8.290 nan 0.000 0.484 293 P HA 0.418 nan 4.420 nan 0.000 0.271 293 P C -1.241 176.122 177.300 0.104 0.000 1.226 293 P CA 0.330 63.435 63.100 0.010 0.000 0.765 293 P CB 0.194 31.905 31.700 0.018 0.000 0.835 294 Y N 0.069 120.389 120.300 0.034 0.000 2.677 294 Y HA 0.861 5.411 4.550 0.000 0.000 0.334 294 Y C -0.950 174.942 175.900 -0.013 0.000 1.154 294 Y CA -1.203 56.916 58.100 0.032 0.000 1.070 294 Y CB 0.588 39.075 38.460 0.044 0.000 1.294 294 Y HN 0.147 nan 8.280 nan 0.000 0.475 295 T N 2.350 117.114 114.554 0.350 0.000 2.909 295 T HA 0.591 4.941 4.350 0.000 0.000 0.299 295 T C -1.326 173.517 174.700 0.238 0.000 1.073 295 T CA -0.713 61.490 62.100 0.173 0.000 0.999 295 T CB 1.422 70.259 68.868 -0.051 0.000 1.098 295 T HN 0.645 nan 8.240 nan 0.000 0.477 296 L N 2.654 123.975 121.223 0.163 0.000 2.318 296 L HA 0.586 4.926 4.340 0.000 0.000 0.277 296 L C -0.715 176.192 176.870 0.063 0.000 1.008 296 L CA -0.984 53.914 54.840 0.098 0.000 0.846 296 L CB 1.456 43.573 42.059 0.095 0.000 1.220 296 L HN 0.331 nan 8.230 nan 0.000 0.423 297 V N 3.282 123.235 119.914 0.065 0.000 2.427 297 V HA 0.246 4.366 4.120 0.000 0.000 0.286 297 V C 0.441 176.561 176.094 0.043 0.000 1.034 297 V CA -0.809 61.534 62.300 0.071 0.000 0.893 297 V CB 1.838 33.731 31.823 0.116 0.000 0.982 297 V HN 0.645 nan 8.190 nan 0.000 0.452 298 K N 3.179 123.606 120.400 0.045 0.000 2.436 298 K HA 0.434 4.754 4.320 0.000 0.000 0.275 298 K C 0.930 177.554 176.600 0.039 0.000 0.999 298 K CA 1.062 57.375 56.287 0.043 0.000 0.980 298 K CB 0.245 32.779 32.500 0.056 0.000 0.919 298 K HN 1.100 nan 8.250 nan 0.000 0.484 299 G N 2.081 110.900 108.800 0.031 0.000 2.528 299 G HA2 -0.283 3.677 3.960 0.000 0.000 0.262 299 G HA3 -0.283 3.677 3.960 0.000 0.000 0.262 299 G C -0.679 174.221 174.900 -0.000 0.000 1.200 299 G CA 0.007 45.118 45.100 0.019 0.000 0.951 299 G HN 0.885 nan 8.290 nan 0.000 0.566 300 S N -1.402 114.292 115.700 -0.011 0.000 2.704 300 S HA 0.824 5.294 4.470 0.000 0.000 0.305 300 S C -0.601 173.972 174.600 -0.046 0.000 1.107 300 S CA -0.218 57.963 58.200 -0.032 0.000 0.993 300 S CB 2.419 65.598 63.200 -0.034 0.000 1.110 300 S HN 1.596 nan 8.310 nan 0.000 0.534 301 V N 2.379 122.251 119.914 -0.070 0.000 2.686 301 V HA 0.480 4.600 4.120 0.000 0.000 0.306 301 V C -2.260 173.770 176.094 -0.106 0.000 1.065 301 V CA -1.780 60.462 62.300 -0.097 0.000 0.894 301 V CB 1.746 33.496 31.823 -0.122 0.000 1.004 301 V HN 0.897 nan 8.190 nan 0.000 0.424 302 P HA 0.234 nan 4.420 nan 0.000 0.271 302 P C 0.302 177.532 177.300 -0.118 0.000 1.233 302 P CA 1.113 64.146 63.100 -0.110 0.000 0.795 302 P CB 0.462 32.090 31.700 -0.120 0.000 0.936 303 G N -0.056 108.683 108.800 -0.102 0.000 2.758 303 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 303 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 303 G C -3.103 171.757 174.900 -0.066 0.000 1.389 303 G CA -0.552 44.494 45.100 -0.090 0.000 0.845 303 G HN 0.682 nan 8.290 nan 0.000 0.572 304 P HA 0.409 nan 4.420 nan 0.000 0.289 304 P C -0.682 176.607 177.300 -0.018 0.000 1.293 304 P CA -0.756 62.332 63.100 -0.020 0.000 0.897 304 P CB 1.110 32.817 31.700 0.011 0.000 1.166 305 D N 1.898 122.284 120.400 -0.023 0.000 2.648 305 D HA -0.091 4.549 4.640 0.000 0.000 0.229 305 D C 0.874 177.231 176.300 0.095 0.000 1.119 305 D CA 1.116 55.096 54.000 -0.032 0.000 0.850 305 D CB 0.102 40.914 40.800 0.021 0.000 1.169 305 D HN 0.471 nan 8.370 nan 0.000 0.489 306 K N -0.611 119.869 120.400 0.134 0.000 3.556 306 K HA -0.199 4.121 4.320 0.000 0.000 0.272 306 K C 0.679 177.445 176.600 0.277 0.000 1.243 306 K CA 0.593 57.061 56.287 0.302 0.000 0.981 306 K CB -0.765 31.893 32.500 0.263 0.000 1.319 306 K HN 0.391 nan 8.250 nan 0.000 0.505 307 R N 1.813 122.392 120.500 0.132 0.000 2.441 307 R HA 0.281 4.621 4.340 0.000 0.000 0.284 307 R C -0.318 175.969 176.300 -0.022 0.000 1.070 307 R CA -0.470 55.673 56.100 0.072 0.000 1.047 307 R CB 0.497 30.793 30.300 -0.007 0.000 1.016 307 R HN 0.125 nan 8.270 nan 0.000 0.477 308 L N 5.686 126.835 121.223 -0.123 0.000 2.410 308 L HA 0.209 4.549 4.340 0.000 0.000 0.273 308 L C -0.798 175.892 176.870 -0.299 0.000 1.144 308 L CA 0.047 54.649 54.840 -0.396 0.000 0.863 308 L CB 1.126 42.950 42.059 -0.391 0.000 1.140 308 L HN 0.395 nan 8.230 nan 0.000 0.463 309 V N 3.281 122.999 119.914 -0.326 0.000 2.715 309 V HA 0.720 4.840 4.120 0.000 0.000 0.310 309 V C -0.169 175.711 176.094 -0.356 0.000 1.054 309 V CA -0.970 61.123 62.300 -0.344 0.000 0.928 309 V CB 1.735 33.326 31.823 -0.387 0.000 1.007 309 V HN 0.781 nan 8.190 nan 0.000 0.437 310 R N 2.274 122.559 120.500 -0.359 0.000 2.437 310 R HA 0.610 4.950 4.340 0.000 0.000 0.310 310 R C -1.623 174.666 176.300 -0.018 0.000 0.955 310 R CA -0.315 55.716 56.100 -0.115 0.000 0.851 310 R CB 2.028 32.300 30.300 -0.046 0.000 1.161 310 R HN 0.738 nan 8.270 nan 0.000 0.446 311 F N 1.988 122.089 119.950 0.252 0.000 2.399 311 F HA 0.551 5.078 4.527 0.000 0.000 0.328 311 F C 0.894 176.862 175.800 0.281 0.000 1.084 311 F CA -0.534 57.560 58.000 0.156 0.000 1.053 311 F CB 1.052 39.914 39.000 -0.231 0.000 1.209 311 F HN 0.180 nan 8.300 nan 0.000 0.502 312 R N 2.093 122.826 120.500 0.388 0.000 2.561 312 R HA 0.382 4.722 4.340 0.000 0.000 0.266 312 R C -3.531 173.001 176.300 0.387 0.000 1.091 312 R CA -1.912 54.329 56.100 0.236 0.000 0.927 312 R CB 2.328 32.270 30.300 -0.596 0.000 1.240 312 R HN 0.255 nan 8.270 nan 0.000 0.449 313 P HA 0.065 nan 4.420 nan 0.000 0.267 313 P C -0.555 176.857 177.300 0.185 0.000 1.209 313 P CA 0.214 63.510 63.100 0.327 0.000 0.763 313 P CB 0.857 32.621 31.700 0.107 0.000 0.816 314 A N 3.728 126.670 122.820 0.203 0.000 2.616 314 A HA -0.024 4.296 4.320 0.000 0.000 0.234 314 A C 1.430 179.058 177.584 0.074 0.000 1.024 314 A CA 0.587 52.702 52.037 0.129 0.000 0.758 314 A CB -0.427 18.661 19.000 0.146 0.000 0.939 314 A HN 0.560 nan 8.150 nan 0.000 0.510 315 V N 0.382 120.317 119.914 0.036 0.000 3.590 315 V HA 0.243 4.364 4.120 0.000 0.000 0.265 315 V C 0.830 176.931 176.094 0.011 0.000 1.239 315 V CA 1.089 63.400 62.300 0.018 0.000 1.117 315 V CB -0.915 30.905 31.823 -0.006 0.000 0.818 315 V HN 0.962 nan 8.190 nan 0.000 0.451 316 R N -0.266 120.238 120.500 0.006 0.000 2.734 316 R HA 0.531 4.871 4.340 0.000 0.000 0.242 316 R C -3.270 173.012 176.300 -0.030 0.000 1.617 316 R CA -1.251 54.843 56.100 -0.010 0.000 1.572 316 R CB -0.083 30.208 30.300 -0.014 0.000 1.477 316 R HN 0.250 nan 8.270 nan 0.000 0.707 317 P HA 0.232 nan 4.420 nan 0.000 0.274 317 P C -0.227 177.004 177.300 -0.117 0.000 1.246 317 P CA -0.560 62.480 63.100 -0.100 0.000 0.795 317 P CB 0.758 32.432 31.700 -0.043 0.000 1.006 318 N N -0.604 117.977 118.700 -0.198 0.000 2.460 318 N HA 0.076 4.817 4.740 0.000 0.000 0.193 318 N C -0.233 175.206 175.510 -0.120 0.000 1.080 318 N CA 0.579 53.548 53.050 -0.136 0.000 0.869 318 N CB 0.304 38.710 38.487 -0.134 0.000 1.201 318 N HN 0.430 nan 8.380 nan 0.000 0.457 319 D N 0.654 120.939 120.400 -0.191 0.000 2.442 319 D HA 0.212 4.852 4.640 0.000 0.000 0.254 319 D C -0.137 176.189 176.300 0.044 0.000 1.069 319 D CA -0.283 53.679 54.000 -0.062 0.000 1.017 319 D CB 1.366 42.149 40.800 -0.028 0.000 1.172 319 D HN -0.161 nan 8.370 nan 0.000 0.561 320 Q N 0.237 120.098 119.800 0.101 0.000 2.230 320 Q HA 0.380 4.720 4.340 0.000 0.000 0.248 320 Q C -2.528 173.588 176.000 0.194 0.000 0.915 320 Q CA -1.494 54.380 55.803 0.117 0.000 0.900 320 Q CB 1.166 29.947 28.738 0.071 0.000 1.229 320 Q HN -0.013 nan 8.270 nan 0.000 0.439 321 P HA 0.138 nan 4.420 nan 0.000 0.267 321 P C -1.273 176.060 177.300 0.056 0.000 1.205 321 P CA 0.085 63.255 63.100 0.116 0.000 0.765 321 P CB 0.606 32.350 31.700 0.073 0.000 0.828 322 R N 3.103 123.613 120.500 0.018 0.000 2.664 322 R HA 0.303 4.644 4.340 0.000 0.000 0.281 322 R C -0.057 176.228 176.300 -0.025 0.000 1.383 322 R CA -0.435 55.670 56.100 0.009 0.000 1.563 322 R CB -0.082 30.233 30.300 0.026 0.000 1.131 322 R HN 0.445 nan 8.270 nan 0.000 0.599 323 L N 1.547 122.756 121.223 -0.023 0.000 2.557 323 L HA -0.141 4.199 4.340 0.000 0.000 0.308 323 L C 0.029 176.882 176.870 -0.028 0.000 1.283 323 L CA 0.527 55.348 54.840 -0.031 0.000 0.847 323 L CB 0.001 42.047 42.059 -0.021 0.000 1.088 323 L HN 0.649 nan 8.230 nan 0.000 0.537 324 D N 0.601 120.982 120.400 -0.032 0.000 3.323 324 D HA -0.138 4.502 4.640 0.000 0.000 0.198 324 D C -2.376 173.914 176.300 -0.017 0.000 1.187 324 D CA 0.108 54.093 54.000 -0.025 0.000 0.932 324 D CB -0.820 39.968 40.800 -0.020 0.000 0.814 324 D HN 0.302 nan 8.370 nan 0.000 0.397 325 P HA 0.090 nan 4.420 nan 0.000 0.280 325 P C -0.219 177.084 177.300 0.004 0.000 1.244 325 P CA -0.361 62.735 63.100 -0.006 0.000 0.784 325 P CB 0.765 32.459 31.700 -0.011 0.000 0.913 326 E N 2.475 122.681 120.200 0.011 0.000 2.265 326 E HA 0.121 4.471 4.350 0.000 0.000 0.272 326 E C -0.862 175.753 176.600 0.025 0.000 1.067 326 E CA -0.281 56.130 56.400 0.017 0.000 0.900 326 E CB 0.349 30.060 29.700 0.019 0.000 1.017 326 E HN 0.133 nan 8.360 nan 0.000 0.431 327 V N 7.201 127.132 119.914 0.027 0.000 2.334 327 V HA 0.170 4.290 4.120 0.000 0.000 0.267 327 V C 1.211 177.335 176.094 0.050 0.000 1.040 327 V CA -0.224 62.096 62.300 0.034 0.000 0.866 327 V CB 0.883 32.721 31.823 0.025 0.000 1.019 327 V HN 0.731 nan 8.190 nan 0.000 0.468 328 R N 2.807 123.349 120.500 0.071 0.000 2.200 328 R HA 0.137 4.477 4.340 0.000 0.000 0.208 328 R C -0.266 176.143 176.300 0.182 0.000 1.033 328 R CA 0.644 56.802 56.100 0.098 0.000 1.000 328 R CB 0.386 30.736 30.300 0.084 0.000 0.906 328 R HN 0.635 nan 8.270 nan 0.000 0.462 329 Y N -0.920 119.376 120.300 -0.007 0.000 2.521 329 Y HA 0.291 4.841 4.550 0.000 0.000 0.328 329 Y C -1.803 174.065 175.900 -0.053 0.000 1.151 329 Y CA -1.373 56.711 58.100 -0.027 0.000 1.054 329 Y CB 1.547 39.990 38.460 -0.029 0.000 1.338 329 Y HN -0.373 nan 8.280 nan 0.000 0.453 330 V N 4.569 123.918 119.914 -0.943 0.000 2.525 330 V HA 0.380 4.500 4.120 0.000 0.000 0.299 330 V C -0.334 175.012 176.094 -1.247 0.000 1.034 330 V CA -0.849 60.964 62.300 -0.812 0.000 0.863 330 V CB 1.687 33.289 31.823 -0.368 0.000 0.999 330 V HN 0.798 nan 8.190 nan 0.000 0.423 331 S N 4.109 119.151 115.700 -1.096 0.000 2.488 331 S HA 0.214 4.684 4.470 0.000 0.000 0.278 331 S C 0.840 175.244 174.600 -0.328 0.000 1.259 331 S CA -0.322 57.451 58.200 -0.712 0.000 1.061 331 S CB 0.141 62.892 63.200 -0.748 0.000 0.910 331 S HN 0.738 nan 8.310 nan 0.000 0.491 332 N N 3.159 121.756 118.700 -0.171 0.000 2.203 332 N HA 0.051 4.791 4.740 0.000 0.000 0.207 332 N C 0.147 175.613 175.510 -0.074 0.000 1.130 332 N CA -0.089 52.888 53.050 -0.123 0.000 0.861 332 N CB 0.333 38.766 38.487 -0.090 0.000 1.005 332 N HN 0.785 nan 8.380 nan 0.000 0.507 333 E N 1.442 121.633 120.200 -0.015 0.000 2.442 333 E HA -0.030 4.320 4.350 0.000 0.000 0.262 333 E C -0.109 176.482 176.600 -0.015 0.000 1.004 333 E CA 0.081 56.490 56.400 0.014 0.000 0.928 333 E CB 0.688 30.433 29.700 0.074 0.000 0.937 333 E HN -0.036 nan 8.360 nan 0.000 0.446 334 S N 3.192 118.879 115.700 -0.021 0.000 2.563 334 S HA -0.054 4.416 4.470 0.000 0.000 0.294 334 S C 0.635 175.232 174.600 -0.005 0.000 1.279 334 S CA -0.297 57.882 58.200 -0.035 0.000 1.069 334 S CB 0.208 63.394 63.200 -0.023 0.000 0.828 334 S HN 0.531 nan 8.310 nan 0.000 0.497 335 N N 3.399 122.093 118.700 -0.010 0.000 2.501 335 N HA 0.087 4.827 4.740 0.000 0.000 0.195 335 N C -0.456 175.074 175.510 0.034 0.000 1.213 335 N CA 0.386 53.458 53.050 0.038 0.000 0.864 335 N CB 0.124 38.661 38.487 0.084 0.000 0.999 335 N HN 0.655 nan 8.380 nan 0.000 0.454 336 Q N -0.312 119.499 119.800 0.017 0.000 2.341 336 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 336 Q C 0.193 176.202 176.000 0.014 0.000 1.013 336 Q CA -0.697 55.116 55.803 0.017 0.000 0.798 336 Q CB 2.053 30.797 28.738 0.010 0.000 1.253 336 Q HN 0.204 nan 8.270 nan 0.000 0.457 337 G N 0.000 108.810 108.800 0.016 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.108 45.100 0.014 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925