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 1pns_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 N N 0.793 119.475 118.700 -0.029 0.000 3.255 3 N HA 0.568 5.308 4.740 -0.000 0.000 0.359 3 N C -0.648 174.818 175.510 -0.072 0.000 1.463 3 N CA -0.914 52.108 53.050 -0.047 0.000 0.695 3 N CB 0.816 39.282 38.487 -0.035 0.000 1.581 3 N HN 0.484 nan 8.380 nan 0.000 0.622 4 K N -0.114 120.221 120.400 -0.108 0.000 7.219 4 K HA -0.190 4.130 4.320 -0.000 0.000 0.683 4 K C -0.537 175.956 176.600 -0.178 0.000 2.548 4 K CA 0.331 56.518 56.287 -0.166 0.000 1.868 4 K CB -1.448 30.973 32.500 -0.133 0.000 1.932 4 K HN 0.502 nan 8.250 nan 0.000 0.297 5 I N -0.723 119.695 120.570 -0.254 0.000 3.079 5 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 5 I C 0.997 176.998 176.117 -0.193 0.000 1.094 5 I CA -0.630 60.547 61.300 -0.206 0.000 1.295 5 I CB 0.015 37.876 38.000 -0.231 0.000 1.443 5 I HN 0.601 nan 8.210 nan 0.000 0.607 6 H N 4.491 123.414 119.070 -0.245 0.000 3.004 6 H HA 0.138 4.694 4.556 -0.000 0.000 0.316 6 H C -1.683 173.512 175.328 -0.222 0.000 1.014 6 H CA -0.795 55.039 56.048 -0.358 0.000 1.454 6 H CB 0.804 30.375 29.762 -0.318 0.000 1.472 6 H HN 0.431 nan 8.280 nan 0.000 0.571 7 P HA -0.152 nan 4.420 nan 0.000 0.222 7 P C 0.994 178.331 177.300 0.063 0.000 1.147 7 P CA 1.240 64.301 63.100 -0.064 0.000 0.790 7 P CB 0.483 32.156 31.700 -0.046 0.000 0.780 8 I N 0.070 120.711 120.570 0.118 0.000 2.272 8 I HA -0.027 4.143 4.170 -0.000 0.000 0.235 8 I C 2.816 178.959 176.117 0.044 0.000 1.071 8 I CA 1.373 62.760 61.300 0.145 0.000 1.374 8 I CB -1.580 36.564 38.000 0.241 0.000 1.121 8 I HN -0.073 nan 8.210 nan 0.000 0.420 9 G N 0.965 109.799 108.800 0.057 0.000 2.550 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.222 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.222 9 G C 1.618 176.506 174.900 -0.020 0.000 1.113 9 G CA 0.910 45.948 45.100 -0.104 0.000 0.748 9 G HN 0.315 nan 8.290 nan 0.000 0.585 10 F N 0.892 120.787 119.950 -0.091 0.000 2.206 10 F HA 0.176 4.703 4.527 0.000 0.000 0.298 10 F C 2.505 178.248 175.800 -0.094 0.000 1.090 10 F CA 0.936 58.882 58.000 -0.090 0.000 1.323 10 F CB 0.019 38.968 39.000 -0.085 0.000 1.028 10 F HN 0.037 nan 8.300 nan 0.000 0.492 11 R N -0.270 120.101 120.500 -0.214 0.000 2.334 11 R HA 0.179 4.519 4.340 -0.000 0.000 0.216 11 R C 2.121 178.254 176.300 -0.278 0.000 0.905 11 R CA -0.056 55.862 56.100 -0.304 0.000 1.064 11 R CB -0.062 30.144 30.300 -0.157 0.000 1.046 11 R HN 0.321 nan 8.270 nan 0.000 0.508 12 L N -0.312 120.702 121.223 -0.349 0.000 2.123 12 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 12 L C 2.277 178.878 176.870 -0.447 0.000 1.081 12 L CA 1.787 56.268 54.840 -0.597 0.000 0.772 12 L CB -0.764 40.742 42.059 -0.921 0.000 0.890 12 L HN 0.419 nan 8.230 nan 0.000 0.437 13 G N -0.475 108.190 108.800 -0.224 0.000 2.422 13 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 13 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 13 G C 0.978 175.866 174.900 -0.020 0.000 1.146 13 G CA 0.663 45.743 45.100 -0.033 0.000 0.769 13 G HN 0.167 nan 8.290 nan 0.000 0.547 14 I N -1.028 119.488 120.570 -0.090 0.000 3.690 14 I HA 0.220 4.390 4.170 -0.000 0.000 0.280 14 I C 1.377 177.458 176.117 -0.062 0.000 1.145 14 I CA 0.147 61.415 61.300 -0.052 0.000 1.144 14 I CB -0.274 37.690 38.000 -0.060 0.000 1.378 14 I HN 0.142 nan 8.210 nan 0.000 0.478 15 T N 0.805 115.340 114.554 -0.031 0.000 2.489 15 T HA -0.228 4.122 4.350 -0.000 0.000 0.421 15 T C 0.189 174.871 174.700 -0.029 0.000 0.777 15 T CA 0.831 62.923 62.100 -0.014 0.000 3.895 15 T CB -1.002 67.871 68.868 0.008 0.000 0.616 15 T HN 0.782 nan 8.240 nan 0.000 0.216 16 R N 0.089 120.564 120.500 -0.042 0.000 6.649 16 R HA 0.172 4.512 4.340 -0.000 0.000 0.266 16 R C -1.859 174.383 176.300 -0.098 0.000 0.851 16 R CA -0.282 55.778 56.100 -0.067 0.000 1.706 16 R CB 0.241 30.482 30.300 -0.099 0.000 1.206 16 R HN 0.402 nan 8.270 nan 0.000 0.797 17 D N 2.435 122.831 120.400 -0.008 0.000 2.387 17 D HA 0.329 4.969 4.640 -0.000 0.000 0.255 17 D C 0.332 176.693 176.300 0.101 0.000 1.081 17 D CA -0.140 53.939 54.000 0.132 0.000 0.994 17 D CB 0.654 41.571 40.800 0.195 0.000 1.127 17 D HN 0.229 nan 8.370 nan 0.000 0.513 18 W N 0.213 121.496 121.300 -0.029 0.000 2.049 18 W HA 0.059 4.719 4.660 0.000 0.000 0.356 18 W C 1.332 177.839 176.519 -0.021 0.000 1.323 18 W CA -0.331 56.990 57.345 -0.040 0.000 1.336 18 W CB 0.552 29.965 29.460 -0.078 0.000 1.176 18 W HN 0.401 nan 8.180 nan 0.000 0.623 19 E N 0.035 120.369 120.200 0.223 0.000 2.447 19 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 19 E C -0.218 176.487 176.600 0.175 0.000 1.028 19 E CA 0.441 56.931 56.400 0.151 0.000 0.876 19 E CB 0.469 30.232 29.700 0.105 0.000 0.885 19 E HN 0.074 nan 8.360 nan 0.000 0.500 20 S N 1.097 116.898 115.700 0.169 0.000 2.721 20 S HA 0.251 4.721 4.470 -0.000 0.000 0.264 20 S C -0.683 173.805 174.600 -0.186 0.000 1.161 20 S CA -0.807 57.474 58.200 0.134 0.000 1.113 20 S CB 0.747 64.084 63.200 0.228 0.000 1.079 20 S HN 0.154 nan 8.310 nan 0.000 0.479 21 R N 2.672 123.142 120.500 -0.050 0.000 2.332 21 R HA 0.510 4.850 4.340 -0.000 0.000 0.306 21 R C -1.037 175.242 176.300 -0.036 0.000 1.117 21 R CA -0.689 55.294 56.100 -0.194 0.000 1.108 21 R CB 0.400 30.661 30.300 -0.065 0.000 1.126 21 R HN 0.701 nan 8.270 nan 0.000 0.548 22 W N 2.132 123.368 121.300 -0.107 0.000 3.425 22 W HA 0.274 4.934 4.660 -0.000 0.000 0.318 22 W C -1.747 174.719 176.519 -0.088 0.000 1.201 22 W CA -1.765 55.535 57.345 -0.074 0.000 1.212 22 W CB 0.010 29.419 29.460 -0.085 0.000 1.355 22 W HN 0.276 nan 8.180 nan 0.000 0.515 23 Y N 2.661 123.068 120.300 0.178 0.000 2.281 23 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 23 Y C 0.178 176.250 175.900 0.286 0.000 1.304 23 Y CA 1.418 59.591 58.100 0.122 0.000 1.465 23 Y CB 0.996 39.497 38.460 0.067 0.000 1.350 23 Y HN 0.819 nan 8.280 nan 0.000 0.575 24 A N 0.986 123.276 122.820 -0.884 0.000 2.343 24 A HA 0.644 4.964 4.320 -0.000 0.000 0.296 24 A C -0.830 176.519 177.584 -0.392 0.000 1.020 24 A CA -0.279 51.581 52.037 -0.296 0.000 0.579 24 A CB 0.015 19.091 19.000 0.127 0.000 1.441 24 A HN 1.671 nan 8.150 nan 0.000 0.552 25 G N -1.248 107.571 108.800 0.031 0.000 2.368 25 G HA2 0.602 4.562 3.960 -0.000 0.000 0.293 25 G HA3 0.602 4.562 3.960 -0.000 0.000 0.293 25 G C 0.110 175.078 174.900 0.113 0.000 1.467 25 G CA 0.714 45.861 45.100 0.077 0.000 0.804 25 G HN 1.590 nan 8.290 nan 0.000 0.535 26 K N -0.162 120.274 120.400 0.059 0.000 4.362 26 K HA -0.370 3.950 4.320 -0.000 0.000 0.360 26 K C 1.749 178.390 176.600 0.068 0.000 0.683 26 K CA 2.393 58.705 56.287 0.043 0.000 1.248 26 K CB -1.244 31.282 32.500 0.044 0.000 0.915 26 K HN 0.625 nan 8.250 nan 0.000 0.740 27 K N 1.690 122.146 120.400 0.094 0.000 2.296 27 K HA -0.005 4.315 4.320 -0.000 0.000 0.200 27 K C 2.506 179.238 176.600 0.219 0.000 1.048 27 K CA 1.329 57.693 56.287 0.129 0.000 0.966 27 K CB 0.037 32.603 32.500 0.110 0.000 0.754 27 K HN 0.439 nan 8.250 nan 0.000 0.466 28 Q N -0.629 119.286 119.800 0.192 0.000 2.263 28 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 28 Q C 1.517 177.644 176.000 0.212 0.000 0.965 28 Q CA 0.317 56.253 55.803 0.221 0.000 0.851 28 Q CB -0.385 28.425 28.738 0.121 0.000 0.948 28 Q HN 0.175 nan 8.270 nan 0.000 0.516 29 Y N 2.794 123.144 120.300 0.083 0.000 2.226 29 Y HA -0.446 4.104 4.550 -0.000 0.000 0.259 29 Y C 2.522 178.481 175.900 0.098 0.000 1.310 29 Y CA 2.755 60.933 58.100 0.130 0.000 1.067 29 Y CB -0.077 38.409 38.460 0.043 0.000 0.876 29 Y HN 0.139 nan 8.280 nan 0.000 0.519 30 R N -1.237 119.406 120.500 0.238 0.000 2.115 30 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 30 R C 1.750 178.034 176.300 -0.027 0.000 1.111 30 R CA 1.848 57.987 56.100 0.066 0.000 0.976 30 R CB -0.835 29.389 30.300 -0.126 0.000 0.870 30 R HN 0.469 nan 8.270 nan 0.000 0.445 31 H N 0.743 119.859 119.070 0.077 0.000 2.372 31 H HA 0.034 4.590 4.556 -0.000 0.000 0.301 31 H C 2.041 177.344 175.328 -0.041 0.000 1.065 31 H CA 1.099 57.156 56.048 0.015 0.000 1.364 31 H CB -0.034 29.726 29.762 -0.003 0.000 1.406 31 H HN 0.182 nan 8.280 nan 0.000 0.521 32 L N 0.921 122.166 121.223 0.038 0.000 2.551 32 L HA -0.041 4.299 4.340 -0.000 0.000 0.228 32 L C 1.994 178.710 176.870 -0.256 0.000 1.153 32 L CA 0.316 55.016 54.840 -0.235 0.000 0.851 32 L CB 0.064 41.869 42.059 -0.422 0.000 0.959 32 L HN 0.161 nan 8.230 nan 0.000 0.451 33 L N -1.776 119.467 121.223 0.033 0.000 2.445 33 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 33 L C 2.133 179.069 176.870 0.111 0.000 1.053 33 L CA 0.386 55.335 54.840 0.181 0.000 0.841 33 L CB 0.091 42.323 42.059 0.288 0.000 1.074 33 L HN 0.140 nan 8.230 nan 0.000 0.479 34 L N 0.458 121.731 121.223 0.083 0.000 2.081 34 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 34 L C 2.296 179.191 176.870 0.042 0.000 1.080 34 L CA 1.980 56.858 54.840 0.064 0.000 0.754 34 L CB -0.104 41.992 42.059 0.062 0.000 0.893 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 E N 0.071 120.280 120.200 0.014 0.000 2.012 35 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 35 E C 1.684 178.281 176.600 -0.005 0.000 1.007 35 E CA 2.031 58.420 56.400 -0.019 0.000 0.816 35 E CB -0.029 29.623 29.700 -0.080 0.000 0.762 35 E HN 0.453 nan 8.360 nan 0.000 0.451 36 D N -0.018 120.382 120.400 0.001 0.000 2.200 36 D HA -0.228 4.412 4.640 -0.000 0.000 0.192 36 D C 2.025 178.361 176.300 0.060 0.000 1.008 36 D CA 1.419 55.449 54.000 0.050 0.000 0.872 36 D CB -0.340 40.551 40.800 0.151 0.000 0.923 36 D HN 0.178 nan 8.370 nan 0.000 0.447 37 Q N -0.275 119.563 119.800 0.062 0.000 2.167 37 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 37 Q C 2.071 178.093 176.000 0.035 0.000 0.970 37 Q CA 0.895 56.730 55.803 0.054 0.000 0.855 37 Q CB 0.066 28.837 28.738 0.055 0.000 0.911 37 Q HN 0.164 nan 8.270 nan 0.000 0.438 38 R N -0.059 120.457 120.500 0.026 0.000 2.073 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 38 R C 2.245 178.554 176.300 0.014 0.000 1.134 38 R CA 1.013 57.123 56.100 0.016 0.000 0.952 38 R CB -0.816 29.489 30.300 0.009 0.000 0.850 38 R HN 0.351 nan 8.270 nan 0.000 0.433 39 I N 0.848 121.426 120.570 0.013 0.000 2.032 39 I HA -0.354 3.816 4.170 -0.000 0.000 0.231 39 I C 2.622 178.753 176.117 0.024 0.000 1.035 39 I CA 1.537 62.846 61.300 0.014 0.000 1.312 39 I CB -0.455 37.554 38.000 0.015 0.000 1.041 39 I HN 0.157 nan 8.210 nan 0.000 0.390 40 R N 0.694 121.216 120.500 0.036 0.000 2.153 40 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 40 R C 2.292 178.608 176.300 0.027 0.000 1.158 40 R CA 1.575 57.699 56.100 0.039 0.000 0.975 40 R CB -1.065 29.266 30.300 0.050 0.000 0.871 40 R HN 0.628 nan 8.270 nan 0.000 0.450 41 G N 1.428 110.241 108.800 0.022 0.000 2.553 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 41 G C 1.431 176.335 174.900 0.008 0.000 1.195 41 G CA 0.921 46.029 45.100 0.013 0.000 0.779 41 G HN 0.175 nan 8.290 nan 0.000 0.577 42 L N 0.208 121.437 121.223 0.010 0.000 2.027 42 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 42 L C 3.007 179.886 176.870 0.015 0.000 1.074 42 L CA 0.627 55.473 54.840 0.010 0.000 0.745 42 L CB -0.556 41.508 42.059 0.009 0.000 0.898 42 L HN 0.217 nan 8.230 nan 0.000 0.433 43 L N -0.404 120.831 121.223 0.020 0.000 2.021 43 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 43 L C 2.427 179.316 176.870 0.032 0.000 1.074 43 L CA 1.671 56.529 54.840 0.028 0.000 0.760 43 L CB -0.832 41.248 42.059 0.035 0.000 0.889 43 L HN 0.357 nan 8.230 nan 0.000 0.433 44 E N -0.164 120.047 120.200 0.019 0.000 2.152 44 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 44 E C 2.173 178.761 176.600 -0.019 0.000 0.983 44 E CA 0.464 56.864 56.400 -0.000 0.000 0.818 44 E CB 0.061 29.748 29.700 -0.022 0.000 0.758 44 E HN 0.263 nan 8.360 nan 0.000 0.467 45 K N 0.616 121.009 120.400 -0.012 0.000 2.288 45 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 45 K C 1.606 178.220 176.600 0.023 0.000 1.048 45 K CA 0.879 57.158 56.287 -0.013 0.000 0.956 45 K CB 0.247 32.742 32.500 -0.008 0.000 0.746 45 K HN 0.152 nan 8.250 nan 0.000 0.461 46 E N 0.086 120.308 120.200 0.038 0.000 2.098 46 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 46 E C 1.266 177.915 176.600 0.082 0.000 0.955 46 E CA 0.032 56.463 56.400 0.052 0.000 0.936 46 E CB -0.370 29.350 29.700 0.034 0.000 1.054 46 E HN -0.032 nan 8.360 nan 0.000 0.482 47 L N 2.825 124.090 121.223 0.071 0.000 3.668 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.273 47 L C 1.597 178.551 176.870 0.139 0.000 1.205 47 L CA 0.660 55.547 54.840 0.078 0.000 0.924 47 L CB -1.856 40.239 42.059 0.060 0.000 1.297 47 L HN 0.210 nan 8.230 nan 0.000 0.418 48 Y N 1.355 121.648 120.300 -0.011 0.000 2.089 48 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 48 Y C 2.648 178.535 175.900 -0.021 0.000 1.139 48 Y CA 1.366 59.455 58.100 -0.019 0.000 1.123 48 Y CB -0.647 37.799 38.460 -0.023 0.000 0.980 48 Y HN 0.453 nan 8.280 nan 0.000 0.493 49 S N 0.371 115.994 115.700 -0.129 0.000 2.465 49 S HA -0.125 4.345 4.470 -0.000 0.000 0.241 49 S C 2.136 176.666 174.600 -0.118 0.000 1.000 49 S CA 0.840 58.900 58.200 -0.233 0.000 0.964 49 S CB -0.956 62.154 63.200 -0.151 0.000 0.763 49 S HN 0.502 nan 8.310 nan 0.000 0.512 50 A N 1.639 124.437 122.820 -0.037 0.000 1.968 50 A HA 0.471 4.791 4.320 -0.000 0.000 0.217 50 A C 1.571 179.150 177.584 -0.009 0.000 1.169 50 A CA 0.670 52.699 52.037 -0.014 0.000 0.638 50 A CB -1.140 17.868 19.000 0.013 0.000 0.812 50 A HN 1.704 nan 8.150 nan 0.000 0.446 51 G N -0.025 108.781 108.800 0.010 0.000 2.963 51 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.262 51 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.262 51 G C -0.164 174.772 174.900 0.060 0.000 1.043 51 G CA -0.179 44.937 45.100 0.026 0.000 1.223 51 G HN 1.333 nan 8.290 nan 0.000 0.574 52 L N -0.258 121.022 121.223 0.095 0.000 2.467 52 L HA 0.753 5.093 4.340 -0.000 0.000 0.270 52 L C 1.071 177.982 176.870 0.067 0.000 1.205 52 L CA 0.275 55.166 54.840 0.085 0.000 0.828 52 L CB 1.256 43.367 42.059 0.085 0.000 1.101 52 L HN 0.956 nan 8.230 nan 0.000 0.479 53 A N 1.913 124.774 122.820 0.070 0.000 2.414 53 A HA 0.368 4.688 4.320 -0.000 0.000 0.165 53 A C 0.531 178.127 177.584 0.021 0.000 1.718 53 A CA -0.177 51.884 52.037 0.040 0.000 1.268 53 A CB 0.471 19.495 19.000 0.039 0.000 1.547 53 A HN 0.804 nan 8.150 nan 0.000 0.462 54 R N -1.003 119.529 120.500 0.053 0.000 2.739 54 R HA 0.466 4.806 4.340 -0.000 0.000 0.266 54 R C -2.359 174.018 176.300 0.130 0.000 1.044 54 R CA -0.254 55.862 56.100 0.027 0.000 0.885 54 R CB 1.548 31.760 30.300 -0.147 0.000 1.260 54 R HN 0.097 nan 8.270 nan 0.000 0.477 55 V N 3.067 123.052 119.914 0.117 0.000 2.383 55 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 55 V C -1.005 175.178 176.094 0.148 0.000 0.987 55 V CA -0.789 61.597 62.300 0.144 0.000 0.853 55 V CB 0.965 32.849 31.823 0.102 0.000 1.095 55 V HN 0.697 nan 8.190 nan 0.000 0.461 56 D N 3.054 123.568 120.400 0.191 0.000 2.443 56 D HA 0.355 4.995 4.640 -0.000 0.000 0.239 56 D C -0.085 176.308 176.300 0.156 0.000 1.136 56 D CA 0.720 54.825 54.000 0.175 0.000 0.879 56 D CB 1.053 41.978 40.800 0.208 0.000 1.195 56 D HN 0.368 nan 8.370 nan 0.000 0.443 57 I N 2.106 122.783 120.570 0.178 0.000 2.542 57 I HA 0.126 4.296 4.170 -0.000 0.000 0.278 57 I C 0.051 176.315 176.117 0.245 0.000 1.069 57 I CA -0.451 60.954 61.300 0.174 0.000 1.100 57 I CB 1.007 39.113 38.000 0.176 0.000 1.204 57 I HN 0.205 nan 8.210 nan 0.000 0.470 58 E N 5.600 125.899 120.200 0.165 0.000 2.280 58 E HA 0.648 4.998 4.350 -0.000 0.000 0.264 58 E C -0.489 176.162 176.600 0.086 0.000 1.064 58 E CA -0.755 55.752 56.400 0.179 0.000 0.900 58 E CB 1.760 31.532 29.700 0.120 0.000 1.123 58 E HN 0.421 nan 8.360 nan 0.000 0.418 59 R N -0.645 119.913 120.500 0.097 0.000 2.733 59 R HA 0.592 4.932 4.340 -0.000 0.000 0.272 59 R C -0.664 175.659 176.300 0.039 0.000 1.029 59 R CA -0.383 55.711 56.100 -0.009 0.000 0.888 59 R CB 1.684 31.865 30.300 -0.198 0.000 1.251 59 R HN 0.577 nan 8.270 nan 0.000 0.464 60 A N -0.139 122.680 122.820 -0.001 0.000 2.004 60 A HA 0.620 4.940 4.320 -0.000 0.000 0.175 60 A C -0.859 176.725 177.584 0.000 0.000 1.902 60 A CA 0.702 52.752 52.037 0.021 0.000 1.457 60 A CB 0.887 19.898 19.000 0.018 0.000 1.593 60 A HN 1.022 nan 8.150 nan 0.000 0.363 61 A N 0.129 122.931 122.820 -0.030 0.000 1.756 61 A HA 0.432 4.752 4.320 -0.000 0.000 0.245 61 A C -0.846 176.710 177.584 -0.047 0.000 0.947 61 A CA 0.010 52.024 52.037 -0.038 0.000 0.722 61 A CB -0.629 18.362 19.000 -0.016 0.000 0.686 61 A HN 0.578 nan 8.150 nan 0.000 0.328 62 D N 1.183 121.545 120.400 -0.063 0.000 2.781 62 D HA -0.184 4.456 4.640 -0.000 0.000 0.225 62 D C 0.003 176.272 176.300 -0.050 0.000 1.177 62 D CA 1.883 55.847 54.000 -0.060 0.000 0.620 62 D CB -0.630 40.143 40.800 -0.046 0.000 1.038 62 D HN 0.554 nan 8.370 nan 0.000 0.415 63 N N -0.061 118.606 118.700 -0.054 0.000 2.732 63 N HA 0.068 4.808 4.740 -0.000 0.000 0.230 63 N C -0.059 175.423 175.510 -0.046 0.000 1.487 63 N CA -0.171 52.854 53.050 -0.041 0.000 0.765 63 N CB 1.142 39.613 38.487 -0.027 0.000 1.384 63 N HN -0.138 nan 8.380 nan 0.000 0.530 64 V N 0.376 120.252 119.914 -0.064 0.000 3.484 64 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 64 V C 1.572 177.645 176.094 -0.035 0.000 1.116 64 V CA 0.434 62.691 62.300 -0.071 0.000 1.187 64 V CB 0.705 32.474 31.823 -0.089 0.000 1.062 64 V HN 0.464 nan 8.190 nan 0.000 0.489 65 A N 1.212 124.021 122.820 -0.018 0.000 2.453 65 A HA 0.605 4.925 4.320 -0.000 0.000 0.225 65 A C 0.555 178.146 177.584 0.012 0.000 2.127 65 A CA 0.648 52.690 52.037 0.008 0.000 0.864 65 A CB -0.164 18.857 19.000 0.036 0.000 1.440 65 A HN 1.572 nan 8.150 nan 0.000 0.566 66 V N 0.219 120.152 119.914 0.033 0.000 3.411 66 V HA -0.132 3.988 4.120 -0.000 0.000 0.484 66 V C -0.388 175.725 176.094 0.031 0.000 0.682 66 V CA 0.831 63.154 62.300 0.039 0.000 2.023 66 V CB -2.083 29.751 31.823 0.019 0.000 2.468 66 V HN 0.750 nan 8.190 nan 0.000 0.502 67 T N 4.695 119.280 114.554 0.052 0.000 3.504 67 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 67 T C 0.019 174.712 174.700 -0.012 0.000 1.530 67 T CA -0.348 61.750 62.100 -0.002 0.000 1.652 67 T CB 0.925 69.796 68.868 0.004 0.000 0.895 67 T HN 0.672 nan 8.240 nan 0.000 0.674 68 V N 3.705 123.627 119.914 0.013 0.000 2.681 68 V HA -0.046 4.074 4.120 -0.000 0.000 0.306 68 V C 0.606 176.687 176.094 -0.022 0.000 1.077 68 V CA 0.443 62.775 62.300 0.052 0.000 1.224 68 V CB -0.236 31.607 31.823 0.034 0.000 0.879 68 V HN 0.670 nan 8.190 nan 0.000 0.494 69 H N 3.766 122.852 119.070 0.028 0.000 2.476 69 H HA 0.618 5.174 4.556 -0.000 0.000 0.328 69 H C -0.472 174.869 175.328 0.020 0.000 1.073 69 H CA -0.509 55.553 56.048 0.023 0.000 1.229 69 H CB 1.842 31.620 29.762 0.026 0.000 1.432 69 H HN 0.471 nan 8.280 nan 0.000 0.477 70 V N 0.754 120.725 119.914 0.095 0.000 3.102 70 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 70 V C 0.782 176.902 176.094 0.042 0.000 1.135 70 V CA -0.672 61.663 62.300 0.060 0.000 1.022 70 V CB 1.623 33.465 31.823 0.030 0.000 1.056 70 V HN 0.837 nan 8.190 nan 0.000 0.436 71 A N 0.551 123.386 122.820 0.026 0.000 1.943 71 A HA 0.203 4.523 4.320 -0.000 0.000 0.213 71 A C 1.016 178.600 177.584 0.001 0.000 1.181 71 A CA 0.645 52.689 52.037 0.012 0.000 0.653 71 A CB -0.011 18.989 19.000 0.000 0.000 0.833 71 A HN 0.755 nan 8.150 nan 0.000 0.451 72 K N 0.763 121.161 120.400 -0.004 0.000 2.602 72 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 72 K C -2.280 174.315 176.600 -0.008 0.000 1.070 72 K CA -1.731 54.550 56.287 -0.011 0.000 1.026 72 K CB 1.279 33.766 32.500 -0.022 0.000 1.534 72 K HN 0.211 nan 8.250 nan 0.000 0.560 73 P HA -0.228 nan 4.420 nan 0.000 0.220 73 P C 1.208 178.502 177.300 -0.010 0.000 1.144 73 P CA 1.236 64.330 63.100 -0.009 0.000 0.800 73 P CB 0.351 32.043 31.700 -0.012 0.000 0.772 74 G N 1.124 109.918 108.800 -0.010 0.000 2.524 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 74 G C 1.683 176.577 174.900 -0.010 0.000 1.239 74 G CA 1.620 46.714 45.100 -0.010 0.000 0.798 74 G HN 0.151 nan 8.290 nan 0.000 0.557 75 V N 0.868 120.775 119.914 -0.012 0.000 2.357 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.257 75 V C 2.887 178.978 176.094 -0.005 0.000 1.082 75 V CA 1.881 64.174 62.300 -0.012 0.000 1.078 75 V CB -1.191 30.621 31.823 -0.018 0.000 0.663 75 V HN 0.235 nan 8.190 nan 0.000 0.455 76 V N -0.213 119.699 119.914 -0.004 0.000 2.221 76 V HA -0.208 3.912 4.120 -0.000 0.000 0.240 76 V C 2.319 178.411 176.094 -0.003 0.000 1.041 76 V CA 2.041 64.341 62.300 -0.000 0.000 0.991 76 V CB -0.633 31.189 31.823 -0.001 0.000 0.634 76 V HN 0.318 nan 8.190 nan 0.000 0.450 77 I N 0.302 120.868 120.570 -0.007 0.000 2.094 77 I HA -0.172 3.998 4.170 -0.000 0.000 0.236 77 I C 1.352 177.465 176.117 -0.006 0.000 1.016 77 I CA 2.501 63.796 61.300 -0.008 0.000 1.294 77 I CB -1.941 36.053 38.000 -0.009 0.000 1.006 77 I HN 0.683 nan 8.210 nan 0.000 0.397 78 G N 0.366 109.162 108.800 -0.006 0.000 2.352 78 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.324 78 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.324 78 G C -0.199 174.697 174.900 -0.006 0.000 1.249 78 G CA -0.262 44.834 45.100 -0.006 0.000 1.053 78 G HN 0.604 nan 8.290 nan 0.000 0.492 79 R N 0.503 120.999 120.500 -0.005 0.000 2.248 79 R HA 0.497 4.837 4.340 -0.000 0.000 0.337 79 R C 1.261 177.558 176.300 -0.005 0.000 1.085 79 R CA 0.589 56.685 56.100 -0.005 0.000 0.934 79 R CB 0.509 30.806 30.300 -0.005 0.000 1.034 79 R HN 2.594 nan 8.270 nan 0.000 0.465 80 G N 1.978 110.775 108.800 -0.006 0.000 2.257 80 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 80 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 80 G C 0.742 175.639 174.900 -0.006 0.000 0.984 80 G CA 0.227 45.323 45.100 -0.006 0.000 0.626 80 G HN 1.630 nan 8.290 nan 0.000 0.540 81 G N -0.599 108.198 108.800 -0.006 0.000 2.157 81 G HA2 0.193 4.153 3.960 -0.000 0.000 0.118 81 G HA3 0.193 4.153 3.960 -0.000 0.000 0.118 81 G C 0.518 175.415 174.900 -0.006 0.000 1.032 81 G CA 1.124 46.220 45.100 -0.006 0.000 0.697 81 G HN 1.729 nan 8.290 nan 0.000 0.495 82 E N 0.612 120.809 120.200 -0.005 0.000 2.158 82 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 82 E C 2.049 178.647 176.600 -0.004 0.000 0.982 82 E CA 1.242 57.640 56.400 -0.004 0.000 0.823 82 E CB -0.173 29.525 29.700 -0.004 0.000 0.766 82 E HN 0.547 nan 8.360 nan 0.000 0.468 83 R N 0.502 121.000 120.500 -0.003 0.000 2.075 83 R HA 0.114 4.454 4.340 -0.000 0.000 0.226 83 R C 2.300 178.598 176.300 -0.002 0.000 1.114 83 R CA 1.145 57.244 56.100 -0.002 0.000 0.972 83 R CB -0.413 29.886 30.300 -0.001 0.000 0.869 83 R HN 0.405 nan 8.270 nan 0.000 0.437 84 I N 1.170 121.738 120.570 -0.004 0.000 3.164 84 I HA -0.182 3.988 4.170 -0.000 0.000 0.278 84 I C 1.670 177.784 176.117 -0.005 0.000 1.320 84 I CA 0.746 62.043 61.300 -0.005 0.000 1.422 84 I CB -0.043 37.953 38.000 -0.007 0.000 1.066 84 I HN 0.156 nan 8.210 nan 0.000 0.503 85 R N 0.028 120.525 120.500 -0.005 0.000 2.103 85 R HA 0.028 4.368 4.340 -0.000 0.000 0.212 85 R C 1.829 178.127 176.300 -0.004 0.000 1.107 85 R CA 1.637 57.734 56.100 -0.005 0.000 1.025 85 R CB -0.808 29.490 30.300 -0.005 0.000 0.929 85 R HN 0.201 nan 8.270 nan 0.000 0.456 86 V N 1.818 121.731 119.914 -0.003 0.000 2.237 86 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 86 V C 2.401 178.495 176.094 -0.001 0.000 1.046 86 V CA 2.137 64.436 62.300 -0.002 0.000 1.007 86 V CB -0.753 31.070 31.823 -0.000 0.000 0.638 86 V HN 0.232 nan 8.190 nan 0.000 0.445 87 L N -0.413 120.810 121.223 -0.000 0.000 1.955 87 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 87 L C 2.746 179.615 176.870 -0.002 0.000 1.072 87 L CA 2.143 56.983 54.840 0.001 0.000 0.755 87 L CB -0.792 41.269 42.059 0.003 0.000 0.888 87 L HN 0.178 nan 8.230 nan 0.000 0.432 88 R N -0.112 120.386 120.500 -0.004 0.000 2.204 88 R HA -0.261 4.079 4.340 -0.000 0.000 0.253 88 R C 2.183 178.478 176.300 -0.008 0.000 1.172 88 R CA 1.991 58.087 56.100 -0.006 0.000 0.994 88 R CB -0.080 30.216 30.300 -0.007 0.000 0.874 88 R HN 0.474 nan 8.270 nan 0.000 0.462 89 E N -0.474 119.722 120.200 -0.007 0.000 2.099 89 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 89 E C 1.568 178.164 176.600 -0.007 0.000 0.962 89 E CA 0.207 56.602 56.400 -0.008 0.000 0.826 89 E CB 0.102 29.798 29.700 -0.007 0.000 0.788 89 E HN 0.149 nan 8.360 nan 0.000 0.461 90 E N 1.177 121.374 120.200 -0.005 0.000 2.273 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 90 E C 2.163 178.759 176.600 -0.006 0.000 1.002 90 E CA 0.689 57.087 56.400 -0.004 0.000 0.828 90 E CB -0.188 29.511 29.700 -0.001 0.000 0.747 90 E HN 0.432 nan 8.360 nan 0.000 0.491 91 L N -0.254 120.964 121.223 -0.007 0.000 2.005 91 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 91 L C 2.226 179.086 176.870 -0.015 0.000 1.072 91 L CA 1.995 56.829 54.840 -0.010 0.000 0.744 91 L CB -0.378 41.675 42.059 -0.011 0.000 0.895 91 L HN 0.026 nan 8.230 nan 0.000 0.433 92 A N -0.724 122.086 122.820 -0.016 0.000 2.119 92 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 92 A C 1.932 179.505 177.584 -0.018 0.000 1.153 92 A CA 0.813 52.838 52.037 -0.020 0.000 0.692 92 A CB -0.362 18.627 19.000 -0.020 0.000 0.799 92 A HN 0.365 nan 8.150 nan 0.000 0.458 93 K N -0.619 119.773 120.400 -0.014 0.000 2.551 93 K HA 0.219 4.539 4.320 -0.000 0.000 0.192 93 K C 1.020 177.612 176.600 -0.012 0.000 1.027 93 K CA 0.315 56.595 56.287 -0.012 0.000 1.059 93 K CB 0.016 32.511 32.500 -0.009 0.000 0.831 93 K HN 0.623 nan 8.250 nan 0.000 0.508 94 L N -0.649 120.565 121.223 -0.015 0.000 2.758 94 L HA 0.089 4.429 4.340 -0.000 0.000 0.234 94 L C -0.071 176.785 176.870 -0.022 0.000 1.049 94 L CA 0.377 55.208 54.840 -0.015 0.000 0.908 94 L CB 0.863 42.915 42.059 -0.012 0.000 1.362 94 L HN 0.020 nan 8.230 nan 0.000 0.499 95 T N -3.286 111.251 114.554 -0.028 0.000 2.963 95 T HA 0.373 4.723 4.350 -0.000 0.000 0.328 95 T C 0.996 175.673 174.700 -0.039 0.000 1.048 95 T CA -0.114 61.962 62.100 -0.040 0.000 1.033 95 T CB 1.202 70.040 68.868 -0.051 0.000 1.010 95 T HN 0.166 nan 8.240 nan 0.000 0.469 96 G N 2.866 111.643 108.800 -0.038 0.000 2.499 96 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 96 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 96 G C 1.531 176.407 174.900 -0.040 0.000 1.109 96 G CA 0.302 45.381 45.100 -0.035 0.000 0.749 96 G HN 0.696 nan 8.290 nan 0.000 0.568 97 K N 0.279 120.648 120.400 -0.051 0.000 2.296 97 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 97 K C 0.921 177.492 176.600 -0.050 0.000 1.042 97 K CA 1.134 57.385 56.287 -0.059 0.000 0.934 97 K CB -0.489 31.963 32.500 -0.079 0.000 0.727 97 K HN 0.546 nan 8.250 nan 0.000 0.480 98 N N -0.287 118.389 118.700 -0.041 0.000 2.413 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.282 98 N C -1.253 174.235 175.510 -0.036 0.000 1.368 98 N CA 0.782 53.812 53.050 -0.033 0.000 0.627 98 N CB -0.829 37.640 38.487 -0.030 0.000 0.899 98 N HN 0.038 nan 8.380 nan 0.000 0.517 99 V N 2.153 122.048 119.914 -0.032 0.000 2.962 99 V HA 0.958 5.078 4.120 -0.000 0.000 0.313 99 V C 0.847 176.928 176.094 -0.022 0.000 1.099 99 V CA 0.330 62.612 62.300 -0.031 0.000 0.971 99 V CB 1.732 33.532 31.823 -0.039 0.000 1.028 99 V HN 0.820 nan 8.190 nan 0.000 0.430 100 A N 4.463 127.272 122.820 -0.018 0.000 2.398 100 A HA 0.769 5.089 4.320 -0.000 0.000 0.264 100 A C 0.094 177.671 177.584 -0.011 0.000 1.564 100 A CA 0.243 52.272 52.037 -0.013 0.000 0.828 100 A CB 0.053 19.047 19.000 -0.010 0.000 1.444 100 A HN 1.799 nan 8.150 nan 0.000 0.565 101 L N -0.274 120.943 121.223 -0.010 0.000 2.986 101 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 101 L C -1.046 175.814 176.870 -0.016 0.000 1.096 101 L CA -0.493 54.341 54.840 -0.009 0.000 1.139 101 L CB -0.317 41.737 42.059 -0.008 0.000 1.347 101 L HN 0.781 nan 8.230 nan 0.000 0.651 102 N N 0.618 119.305 118.700 -0.022 0.000 2.317 102 N HA 0.517 5.257 4.740 -0.000 0.000 0.245 102 N C -0.639 174.836 175.510 -0.059 0.000 1.294 102 N CA -0.180 52.847 53.050 -0.038 0.000 0.924 102 N CB 1.892 40.353 38.487 -0.043 0.000 1.186 102 N HN 0.136 nan 8.380 nan 0.000 0.495 103 V N 1.096 120.963 119.914 -0.079 0.000 2.610 103 V HA 0.150 4.270 4.120 -0.000 0.000 0.288 103 V C -0.583 175.437 176.094 -0.124 0.000 1.055 103 V CA -0.603 61.638 62.300 -0.098 0.000 0.902 103 V CB 1.629 33.420 31.823 -0.052 0.000 1.030 103 V HN 0.529 nan 8.190 nan 0.000 0.448 104 Q N 2.367 122.032 119.800 -0.225 0.000 2.214 104 Q HA 0.532 4.872 4.340 -0.000 0.000 0.251 104 Q C -0.371 175.574 176.000 -0.092 0.000 0.936 104 Q CA -0.523 55.168 55.803 -0.186 0.000 0.894 104 Q CB 2.711 31.263 28.738 -0.310 0.000 1.252 104 Q HN 0.753 nan 8.270 nan 0.000 0.448 105 E N 0.985 121.168 120.200 -0.027 0.000 2.242 105 E HA 0.261 4.611 4.350 -0.000 0.000 0.275 105 E C -1.155 175.472 176.600 0.045 0.000 1.002 105 E CA -0.574 55.831 56.400 0.008 0.000 0.841 105 E CB 1.331 31.032 29.700 0.002 0.000 1.109 105 E HN 0.279 nan 8.360 nan 0.000 0.394 106 V N 4.473 124.419 119.914 0.052 0.000 2.408 106 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 106 V C -0.543 175.572 176.094 0.035 0.000 1.047 106 V CA -0.482 61.854 62.300 0.060 0.000 0.937 106 V CB 0.863 32.718 31.823 0.053 0.000 0.999 106 V HN 0.621 nan 8.190 nan 0.000 0.472 107 Q N 4.754 124.574 119.800 0.034 0.000 2.431 107 Q HA 0.294 4.634 4.340 -0.000 0.000 0.234 107 Q C 0.276 176.284 176.000 0.013 0.000 1.203 107 Q CA 0.209 56.024 55.803 0.020 0.000 0.902 107 Q CB -0.635 28.115 28.738 0.020 0.000 1.455 107 Q HN 0.739 nan 8.270 nan 0.000 0.515 108 N N 1.970 120.676 118.700 0.009 0.000 2.438 108 N HA -0.105 4.635 4.740 -0.000 0.000 0.279 108 N C -2.240 173.272 175.510 0.004 0.000 1.343 108 N CA 0.183 53.235 53.050 0.004 0.000 0.632 108 N CB 0.130 38.619 38.487 0.002 0.000 0.902 108 N HN 0.354 nan 8.380 nan 0.000 0.518 109 P HA -0.040 nan 4.420 nan 0.000 0.239 109 P C 0.345 177.641 177.300 -0.007 0.000 1.184 109 P CA 0.669 63.768 63.100 -0.001 0.000 0.760 109 P CB 0.151 31.848 31.700 -0.005 0.000 0.884 110 N N -0.326 118.372 118.700 -0.005 0.000 2.370 110 N HA 0.127 4.867 4.740 -0.000 0.000 0.198 110 N C 0.840 176.349 175.510 -0.002 0.000 1.156 110 N CA 0.295 53.343 53.050 -0.005 0.000 0.839 110 N CB -0.224 38.262 38.487 -0.002 0.000 0.989 110 N HN 0.183 nan 8.380 nan 0.000 0.468 111 L N -1.125 120.097 121.223 -0.003 0.000 3.439 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.313 111 L C -0.458 176.409 176.870 -0.005 0.000 1.292 111 L CA 0.041 54.880 54.840 -0.001 0.000 1.020 111 L CB 0.638 42.695 42.059 -0.002 0.000 1.424 111 L HN -0.117 nan 8.230 nan 0.000 0.612 112 S N 0.667 116.361 115.700 -0.011 0.000 2.528 112 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 112 S C 1.222 175.799 174.600 -0.037 0.000 1.123 112 S CA -0.008 58.180 58.200 -0.019 0.000 1.138 112 S CB 1.762 64.955 63.200 -0.012 0.000 0.984 112 S HN 0.337 nan 8.310 nan 0.000 0.474 113 A N 5.946 128.735 122.820 -0.051 0.000 1.915 113 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 113 A C -0.550 176.959 177.584 -0.125 0.000 1.198 113 A CA 1.945 53.921 52.037 -0.101 0.000 0.647 113 A CB -1.776 17.133 19.000 -0.151 0.000 0.825 113 A HN 0.538 nan 8.150 nan 0.000 0.456 114 P HA -0.123 nan 4.420 nan 0.000 0.215 114 P C 1.503 178.764 177.300 -0.066 0.000 1.153 114 P CA 0.927 63.975 63.100 -0.086 0.000 0.853 114 P CB -0.117 31.559 31.700 -0.041 0.000 0.788 115 L N -1.114 120.083 121.223 -0.043 0.000 1.988 115 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 115 L C 2.377 179.219 176.870 -0.045 0.000 1.071 115 L CA 1.369 56.191 54.840 -0.030 0.000 0.744 115 L CB -1.411 40.637 42.059 -0.018 0.000 0.893 115 L HN -0.164 nan 8.230 nan 0.000 0.433 116 V N 0.384 120.269 119.914 -0.049 0.000 2.317 116 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 116 V C 2.741 178.795 176.094 -0.066 0.000 1.065 116 V CA 1.945 64.216 62.300 -0.049 0.000 1.049 116 V CB -1.433 30.366 31.823 -0.040 0.000 0.651 116 V HN 0.511 nan 8.190 nan 0.000 0.450 117 A N -0.315 122.449 122.820 -0.093 0.000 1.835 117 A HA -0.305 4.015 4.320 -0.000 0.000 0.215 117 A C 2.227 179.743 177.584 -0.113 0.000 1.199 117 A CA 2.153 54.117 52.037 -0.121 0.000 0.615 117 A CB -0.706 18.187 19.000 -0.178 0.000 0.838 117 A HN 0.593 nan 8.150 nan 0.000 0.444 118 Q N -1.154 118.588 119.800 -0.097 0.000 2.152 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 118 Q C 2.281 178.254 176.000 -0.044 0.000 0.985 118 Q CA 1.911 57.683 55.803 -0.051 0.000 0.863 118 Q CB -0.256 28.499 28.738 0.028 0.000 0.904 118 Q HN 0.596 nan 8.270 nan 0.000 0.422 119 R N 0.647 121.112 120.500 -0.058 0.000 2.094 119 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 119 R C 1.914 178.154 176.300 -0.100 0.000 1.137 119 R CA 2.009 58.062 56.100 -0.078 0.000 0.943 119 R CB -0.837 29.423 30.300 -0.067 0.000 0.850 119 R HN 0.144 nan 8.270 nan 0.000 0.433 120 V N 0.927 120.791 119.914 -0.085 0.000 2.453 120 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 120 V C 2.455 178.500 176.094 -0.082 0.000 1.048 120 V CA 1.701 63.953 62.300 -0.080 0.000 1.049 120 V CB -1.089 30.704 31.823 -0.050 0.000 0.672 120 V HN 0.564 nan 8.190 nan 0.000 0.457 121 A N 0.043 122.811 122.820 -0.087 0.000 1.892 121 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 121 A C 2.183 179.724 177.584 -0.071 0.000 1.188 121 A CA 2.181 54.166 52.037 -0.088 0.000 0.631 121 A CB -0.492 18.431 19.000 -0.127 0.000 0.822 121 A HN 0.636 nan 8.150 nan 0.000 0.447 122 E N -0.474 119.683 120.200 -0.072 0.000 2.017 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 122 E C 2.354 178.859 176.600 -0.159 0.000 0.997 122 E CA 1.398 57.749 56.400 -0.082 0.000 0.804 122 E CB -0.298 29.348 29.700 -0.091 0.000 0.757 122 E HN 0.713 nan 8.360 nan 0.000 0.448 123 Q N 0.429 120.066 119.800 -0.273 0.000 2.096 123 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 123 Q C 2.370 178.254 176.000 -0.192 0.000 0.993 123 Q CA 1.545 57.037 55.803 -0.518 0.000 0.862 123 Q CB -0.392 28.021 28.738 -0.542 0.000 0.915 123 Q HN 0.396 nan 8.270 nan 0.000 0.416 124 I N 0.796 121.331 120.570 -0.059 0.000 2.264 124 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 124 I C 2.027 178.179 176.117 0.059 0.000 1.111 124 I CA 1.254 62.585 61.300 0.052 0.000 1.382 124 I CB -0.397 37.630 38.000 0.044 0.000 1.060 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 E N 0.753 120.952 120.200 -0.000 0.000 2.152 125 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 125 E C 2.075 178.696 176.600 0.035 0.000 0.983 125 E CA 0.654 57.048 56.400 -0.010 0.000 0.818 125 E CB -0.050 29.634 29.700 -0.027 0.000 0.758 125 E HN 0.496 nan 8.360 nan 0.000 0.467 126 R N 0.391 120.934 120.500 0.071 0.000 2.307 126 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 126 R C 0.108 176.591 176.300 0.305 0.000 1.000 126 R CA 0.159 56.367 56.100 0.180 0.000 1.023 126 R CB 0.097 30.520 30.300 0.206 0.000 0.908 126 R HN 0.059 nan 8.270 nan 0.000 0.473 127 R N -1.061 119.610 120.500 0.285 0.000 3.493 127 R HA -0.123 4.217 4.340 -0.000 0.000 0.297 127 R C -1.033 175.441 176.300 0.291 0.000 1.145 127 R CA 0.142 56.393 56.100 0.252 0.000 0.792 127 R CB -2.325 28.069 30.300 0.157 0.000 1.368 127 R HN 0.005 nan 8.270 nan 0.000 0.454 128 F N 1.061 121.037 119.950 0.043 0.000 2.370 128 F HA 0.500 5.027 4.527 0.000 0.000 0.319 128 F C 1.479 177.304 175.800 0.042 0.000 1.129 128 F CA -0.548 57.473 58.000 0.035 0.000 1.109 128 F CB 0.515 39.531 39.000 0.027 0.000 1.262 128 F HN 0.166 nan 8.300 nan 0.000 0.534 129 A N 1.824 124.753 122.820 0.182 0.000 2.484 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.268 129 A C 1.008 178.677 177.584 0.141 0.000 1.114 129 A CA -0.406 51.702 52.037 0.119 0.000 0.780 129 A CB -0.395 18.647 19.000 0.070 0.000 1.061 129 A HN 0.692 nan 8.150 nan 0.000 0.505 130 V N 4.386 124.372 119.914 0.120 0.000 2.219 130 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 130 V C 2.596 178.746 176.094 0.092 0.000 1.053 130 V CA 2.451 64.815 62.300 0.106 0.000 1.009 130 V CB -1.156 30.725 31.823 0.096 0.000 0.636 130 V HN 1.041 nan 8.190 nan 0.000 0.445 131 R N -0.168 120.382 120.500 0.083 0.000 2.119 131 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 131 R C 2.609 178.956 176.300 0.078 0.000 1.146 131 R CA 1.975 58.123 56.100 0.080 0.000 0.962 131 R CB -0.197 30.145 30.300 0.069 0.000 0.863 131 R HN 0.528 nan 8.270 nan 0.000 0.442 132 R N -0.222 120.327 120.500 0.081 0.000 2.096 132 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 132 R C 2.425 178.778 176.300 0.087 0.000 1.134 132 R CA 1.496 57.645 56.100 0.082 0.000 0.917 132 R CB -0.687 29.667 30.300 0.091 0.000 0.832 132 R HN 0.256 nan 8.270 nan 0.000 0.430 133 A N 1.452 124.336 122.820 0.108 0.000 1.940 133 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 133 A C 2.224 179.838 177.584 0.051 0.000 1.190 133 A CA 1.879 53.966 52.037 0.083 0.000 0.647 133 A CB -0.831 18.215 19.000 0.076 0.000 0.821 133 A HN 0.284 nan 8.150 nan 0.000 0.457 134 I N -0.810 119.794 120.570 0.058 0.000 2.133 134 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 134 I C 2.502 178.650 176.117 0.052 0.000 1.074 134 I CA 1.909 63.239 61.300 0.050 0.000 1.342 134 I CB -0.433 37.606 38.000 0.065 0.000 1.053 134 I HN 0.275 nan 8.210 nan 0.000 0.404 135 K N 0.510 120.948 120.400 0.063 0.000 2.074 135 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 135 K C 2.201 178.831 176.600 0.050 0.000 1.048 135 K CA 1.682 58.005 56.287 0.061 0.000 0.926 135 K CB -0.310 32.227 32.500 0.062 0.000 0.713 135 K HN 0.359 nan 8.250 nan 0.000 0.444 136 Q N 0.266 120.095 119.800 0.049 0.000 2.014 136 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 136 Q C 2.291 178.309 176.000 0.030 0.000 0.993 136 Q CA 1.900 57.728 55.803 0.041 0.000 0.850 136 Q CB -0.319 28.447 28.738 0.047 0.000 0.916 136 Q HN 0.417 nan 8.270 nan 0.000 0.417 137 A N 0.122 122.956 122.820 0.024 0.000 1.884 137 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 137 A C 2.314 179.909 177.584 0.019 0.000 1.197 137 A CA 2.023 54.067 52.037 0.012 0.000 0.637 137 A CB -1.084 17.918 19.000 0.003 0.000 0.827 137 A HN 0.277 nan 8.150 nan 0.000 0.450 138 V N -0.245 119.686 119.914 0.028 0.000 2.392 138 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 138 V C 2.760 178.876 176.094 0.035 0.000 1.059 138 V CA 2.102 64.423 62.300 0.034 0.000 1.051 138 V CB -0.799 31.050 31.823 0.044 0.000 0.658 138 V HN 0.543 nan 8.190 nan 0.000 0.455 139 Q N 0.187 120.008 119.800 0.035 0.000 1.993 139 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 139 Q C 2.499 178.514 176.000 0.026 0.000 0.984 139 Q CA 1.771 57.593 55.803 0.032 0.000 0.837 139 Q CB -0.387 28.371 28.738 0.032 0.000 0.902 139 Q HN 0.615 nan 8.270 nan 0.000 0.423 140 R N -0.287 120.226 120.500 0.021 0.000 2.136 140 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 140 R C 2.400 178.709 176.300 0.014 0.000 1.131 140 R CA 1.994 58.103 56.100 0.014 0.000 0.937 140 R CB -1.053 29.252 30.300 0.008 0.000 0.863 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 V N 1.047 120.970 119.914 0.016 0.000 2.287 141 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 141 V C 2.302 178.410 176.094 0.025 0.000 1.053 141 V CA 1.972 64.283 62.300 0.019 0.000 1.027 141 V CB -0.414 31.424 31.823 0.024 0.000 0.646 141 V HN 0.280 nan 8.190 nan 0.000 0.447 142 M N -0.272 119.347 119.600 0.031 0.000 2.319 142 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 142 M C 1.889 178.205 176.300 0.027 0.000 1.068 142 M CA 1.475 56.797 55.300 0.036 0.000 1.118 142 M CB -0.618 32.008 32.600 0.044 0.000 1.395 142 M HN 0.376 nan 8.290 nan 0.000 0.435 143 E N -0.570 119.643 120.200 0.022 0.000 2.502 143 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 143 E C -0.376 176.232 176.600 0.012 0.000 1.062 143 E CA 0.409 56.820 56.400 0.018 0.000 0.867 143 E CB 0.189 29.900 29.700 0.018 0.000 0.888 143 E HN 0.419 nan 8.360 nan 0.000 0.510 144 S N -0.844 114.862 115.700 0.010 0.000 2.235 144 S HA 0.601 5.071 4.470 -0.000 0.000 0.152 144 S C 0.309 174.910 174.600 0.001 0.000 1.649 144 S CA -0.371 57.832 58.200 0.005 0.000 1.277 144 S CB 0.794 63.996 63.200 0.004 0.000 1.299 144 S HN 0.345 nan 8.310 nan 0.000 0.388 145 G N 1.587 110.386 108.800 -0.001 0.000 2.481 145 G HA2 0.326 4.286 3.960 -0.000 0.000 0.230 145 G HA3 0.326 4.286 3.960 -0.000 0.000 0.230 145 G C 0.132 175.025 174.900 -0.011 0.000 1.210 145 G CA -0.029 45.064 45.100 -0.011 0.000 0.936 145 G HN 2.310 nan 8.290 nan 0.000 0.583 146 A N -1.330 121.473 122.820 -0.028 0.000 2.428 146 A HA 0.060 4.380 4.320 -0.000 0.000 0.683 146 A C 0.835 178.407 177.584 -0.021 0.000 0.144 146 A CA 1.945 53.966 52.037 -0.027 0.000 0.064 146 A CB -0.732 18.281 19.000 0.021 0.000 3.958 146 A HN 1.566 nan 8.150 nan 0.000 0.546 147 K N 0.950 121.304 120.400 -0.076 0.000 2.404 147 K HA 0.346 4.666 4.320 -0.000 0.000 0.194 147 K C 0.853 177.606 176.600 0.254 0.000 1.023 147 K CA 0.832 57.120 56.287 0.001 0.000 1.094 147 K CB 0.474 32.851 32.500 -0.205 0.000 0.841 147 K HN 1.697 nan 8.250 nan 0.000 0.523 148 G N 0.176 109.131 108.800 0.259 0.000 2.429 148 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 148 G HA3 0.522 4.482 3.960 -0.000 0.000 0.300 148 G C -1.923 173.105 174.900 0.212 0.000 1.598 148 G CA -0.409 44.860 45.100 0.281 0.000 0.863 148 G HN 0.105 nan 8.290 nan 0.000 0.614 149 A N 0.686 123.584 122.820 0.130 0.000 2.599 149 A HA 0.998 5.318 4.320 -0.000 0.000 0.290 149 A C -0.924 176.687 177.584 0.045 0.000 1.101 149 A CA -0.408 51.689 52.037 0.101 0.000 0.674 149 A CB 2.372 21.419 19.000 0.078 0.000 1.277 149 A HN 1.470 nan 8.150 nan 0.000 0.419 150 K N 0.486 120.905 120.400 0.032 0.000 2.583 150 K HA 0.563 4.883 4.320 -0.000 0.000 0.260 150 K C -2.230 174.355 176.600 -0.025 0.000 0.931 150 K CA -0.456 55.792 56.287 -0.066 0.000 0.849 150 K CB 1.922 34.277 32.500 -0.242 0.000 1.347 150 K HN 0.698 nan 8.250 nan 0.000 0.425 151 V N 4.583 124.456 119.914 -0.068 0.000 2.823 151 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 151 V C -0.532 175.511 176.094 -0.086 0.000 1.072 151 V CA -0.823 61.460 62.300 -0.029 0.000 0.937 151 V CB 1.910 33.731 31.823 -0.004 0.000 1.013 151 V HN 0.688 nan 8.190 nan 0.000 0.430 152 I N 2.894 123.445 120.570 -0.031 0.000 2.534 152 I HA 0.499 4.669 4.170 -0.000 0.000 0.288 152 I C -0.953 175.191 176.117 0.045 0.000 1.077 152 I CA -0.693 60.585 61.300 -0.036 0.000 1.051 152 I CB 2.262 40.230 38.000 -0.054 0.000 1.234 152 I HN 0.265 nan 8.210 nan 0.000 0.425 153 V N 4.989 124.941 119.914 0.063 0.000 2.547 153 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 153 V C 0.715 176.871 176.094 0.103 0.000 1.040 153 V CA -0.306 62.045 62.300 0.086 0.000 0.913 153 V CB 1.848 33.719 31.823 0.081 0.000 0.992 153 V HN 0.988 nan 8.190 nan 0.000 0.449 154 S N 4.316 120.088 115.700 0.120 0.000 2.118 154 S HA 0.285 4.755 4.470 -0.000 0.000 0.160 154 S C 0.584 175.246 174.600 0.103 0.000 1.407 154 S CA 0.500 58.771 58.200 0.119 0.000 2.425 154 S CB -0.340 62.943 63.200 0.138 0.000 0.270 154 S HN 1.319 nan 8.310 nan 0.000 0.349 155 G N -2.273 106.588 108.800 0.101 0.000 2.672 155 G HA2 0.624 4.584 3.960 -0.000 0.000 0.292 155 G HA3 0.624 4.584 3.960 -0.000 0.000 0.292 155 G C -0.639 174.311 174.900 0.084 0.000 1.375 155 G CA -1.007 44.142 45.100 0.082 0.000 0.890 155 G HN 0.573 nan 8.290 nan 0.000 0.476 156 R N -0.712 119.810 120.500 0.037 0.000 3.480 156 R HA -0.128 4.212 4.340 -0.000 0.000 0.345 156 R C 0.143 176.395 176.300 -0.080 0.000 1.106 156 R CA -0.023 56.057 56.100 -0.033 0.000 0.845 156 R CB -1.707 28.609 30.300 0.026 0.000 1.556 156 R HN 0.594 nan 8.270 nan 0.000 0.476 157 I N 1.177 121.739 120.570 -0.013 0.000 2.828 157 I HA -0.126 4.044 4.170 -0.000 0.000 0.292 157 I C 1.658 177.736 176.117 -0.064 0.000 1.206 157 I CA 2.050 63.355 61.300 0.008 0.000 1.420 157 I CB 0.323 38.343 38.000 0.033 0.000 1.368 157 I HN 0.620 nan 8.210 nan 0.000 0.556 158 G N 4.592 113.369 108.800 -0.039 0.000 2.153 158 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 158 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 158 G C 0.985 175.706 174.900 -0.299 0.000 0.994 158 G CA 0.331 45.388 45.100 -0.073 0.000 0.698 158 G HN 1.602 nan 8.290 nan 0.000 0.521 159 G N -1.364 106.963 108.800 -0.789 0.000 2.162 159 G HA2 0.151 4.111 3.960 -0.000 0.000 0.260 159 G HA3 0.151 4.111 3.960 -0.000 0.000 0.260 159 G C 0.959 175.522 174.900 -0.562 0.000 0.976 159 G CA 1.148 45.423 45.100 -1.375 0.000 0.655 159 G HN 2.361 nan 8.290 nan 0.000 0.533 160 A N 0.001 122.627 122.820 -0.324 0.000 2.565 160 A HA 0.480 4.800 4.320 -0.000 0.000 0.237 160 A C 1.229 178.734 177.584 -0.131 0.000 1.053 160 A CA 1.416 53.354 52.037 -0.164 0.000 0.755 160 A CB 0.149 19.089 19.000 -0.100 0.000 0.980 160 A HN 0.693 nan 8.150 nan 0.000 0.506 161 E N 0.747 120.898 120.200 -0.080 0.000 2.209 161 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 161 E C 0.239 176.822 176.600 -0.028 0.000 0.993 161 E CA 0.934 57.306 56.400 -0.046 0.000 0.819 161 E CB 0.099 29.782 29.700 -0.027 0.000 0.745 161 E HN 0.685 nan 8.360 nan 0.000 0.477 162 Q N 0.270 120.053 119.800 -0.028 0.000 2.340 162 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 162 Q C -1.045 174.950 176.000 -0.008 0.000 0.964 162 Q CA -0.308 55.488 55.803 -0.012 0.000 0.900 162 Q CB 1.723 30.456 28.738 -0.008 0.000 1.228 162 Q HN 0.203 nan 8.270 nan 0.000 0.449 163 A N 4.668 127.492 122.820 0.007 0.000 2.520 163 A HA 0.226 4.546 4.320 -0.000 0.000 0.245 163 A C 0.302 177.903 177.584 0.027 0.000 1.072 163 A CA 0.252 52.301 52.037 0.022 0.000 0.761 163 A CB 0.331 19.353 19.000 0.036 0.000 1.004 163 A HN 0.716 nan 8.150 nan 0.000 0.499 164 R N 0.998 121.519 120.500 0.035 0.000 3.234 164 R HA 0.835 5.175 4.340 -0.000 0.000 0.223 164 R C -1.043 175.298 176.300 0.068 0.000 1.644 164 R CA -0.777 55.349 56.100 0.044 0.000 1.009 164 R CB 0.849 31.171 30.300 0.037 0.000 1.959 164 R HN 0.534 nan 8.270 nan 0.000 0.534 165 T N 1.004 115.610 114.554 0.087 0.000 3.705 165 T HA 0.145 4.495 4.350 -0.000 0.000 0.342 165 T C -1.612 173.186 174.700 0.162 0.000 1.043 165 T CA -0.582 61.590 62.100 0.120 0.000 1.071 165 T CB 1.881 70.827 68.868 0.130 0.000 1.124 165 T HN 0.342 nan 8.240 nan 0.000 0.467 166 E N 1.396 121.690 120.200 0.157 0.000 2.242 166 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 166 E C -0.684 176.061 176.600 0.242 0.000 1.002 166 E CA -0.448 56.066 56.400 0.191 0.000 0.841 166 E CB 0.978 30.757 29.700 0.132 0.000 1.109 166 E HN 0.511 nan 8.360 nan 0.000 0.394 167 W N 2.233 123.548 121.300 0.025 0.000 1.877 167 W HA 0.675 5.335 4.660 0.000 0.000 0.645 167 W C -0.390 176.142 176.519 0.022 0.000 1.412 167 W CA 0.713 58.069 57.345 0.018 0.000 0.998 167 W CB -0.152 29.311 29.460 0.005 0.000 3.511 167 W HN 0.591 nan 8.180 nan 0.000 0.755 168 A N 0.132 123.195 122.820 0.405 0.000 2.435 168 A HA 0.436 4.756 4.320 -0.000 0.000 0.686 168 A C -0.821 176.828 177.584 0.109 0.000 0.138 168 A CA -0.447 51.723 52.037 0.222 0.000 0.025 168 A CB -1.658 17.413 19.000 0.119 0.000 3.973 168 A HN 1.744 nan 8.150 nan 0.000 0.548 169 A N 2.590 125.511 122.820 0.168 0.000 2.605 169 A HA 0.871 5.191 4.320 -0.000 0.000 0.294 169 A C -0.790 176.858 177.584 0.107 0.000 1.062 169 A CA -0.042 52.048 52.037 0.088 0.000 0.682 169 A CB 1.285 20.311 19.000 0.044 0.000 1.278 169 A HN 1.477 nan 8.150 nan 0.000 0.410 170 Q N 0.087 119.933 119.800 0.077 0.000 2.377 170 Q HA 0.580 4.920 4.340 -0.000 0.000 0.279 170 Q C 0.065 176.115 176.000 0.083 0.000 1.049 170 Q CA -0.233 55.617 55.803 0.079 0.000 0.825 170 Q CB 2.355 31.135 28.738 0.070 0.000 1.401 170 Q HN 2.534 nan 8.270 nan 0.000 0.404 171 G N 1.666 110.516 108.800 0.083 0.000 2.953 171 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.421 171 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.421 171 G C -0.661 174.298 174.900 0.098 0.000 1.531 171 G CA -0.691 44.471 45.100 0.103 0.000 0.971 171 G HN 0.575 nan 8.290 nan 0.000 0.558 172 R N -1.013 119.554 120.500 0.112 0.000 2.523 172 R HA 0.231 4.571 4.340 -0.000 0.000 0.281 172 R C 0.217 176.408 176.300 -0.182 0.000 0.969 172 R CA 0.659 56.746 56.100 -0.021 0.000 1.093 172 R CB 0.340 30.637 30.300 -0.005 0.000 0.917 172 R HN 0.614 nan 8.270 nan 0.000 0.408 173 V N 4.290 124.030 119.914 -0.290 0.000 2.886 173 V HA 0.085 4.205 4.120 -0.000 0.000 0.368 173 V C -1.997 173.916 176.094 -0.302 0.000 1.313 173 V CA -1.007 61.105 62.300 -0.313 0.000 1.491 173 V CB 1.110 32.852 31.823 -0.135 0.000 1.345 173 V HN 0.772 nan 8.190 nan 0.000 0.646 174 P HA 0.080 nan 4.420 nan 0.000 0.257 174 P C 1.105 178.353 177.300 -0.088 0.000 1.359 174 P CA 0.326 63.300 63.100 -0.210 0.000 1.239 174 P CB 0.714 32.267 31.700 -0.245 0.000 1.549 175 L N 1.483 122.690 121.223 -0.027 0.000 2.201 175 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 175 L C 2.047 178.932 176.870 0.026 0.000 1.105 175 L CA 1.470 56.316 54.840 0.010 0.000 0.775 175 L CB -0.770 41.265 42.059 -0.039 0.000 0.913 175 L HN 0.399 nan 8.230 nan 0.000 0.440 176 H N -1.221 117.835 119.070 -0.025 0.000 2.403 176 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 176 H C 1.019 176.416 175.328 0.116 0.000 1.059 176 H CA 0.567 56.625 56.048 0.017 0.000 1.363 176 H CB 0.043 29.795 29.762 -0.016 0.000 1.410 176 H HN 0.003 nan 8.280 nan 0.000 0.528 177 T N 1.518 116.179 114.554 0.179 0.000 2.765 177 T HA 0.022 4.372 4.350 -0.000 0.000 0.284 177 T C 0.008 174.796 174.700 0.147 0.000 0.946 177 T CA -0.443 61.736 62.100 0.132 0.000 1.185 177 T CB -0.422 68.482 68.868 0.060 0.000 0.887 177 T HN 0.089 nan 8.240 nan 0.000 0.532 178 L N 7.723 129.024 121.223 0.129 0.000 2.384 178 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 178 L C 1.129 177.983 176.870 -0.027 0.000 1.266 178 L CA 0.539 55.375 54.840 -0.006 0.000 1.162 178 L CB -0.731 41.264 42.059 -0.106 0.000 1.375 178 L HN 0.795 nan 8.230 nan 0.000 0.420 179 R N 1.966 122.476 120.500 0.017 0.000 2.496 179 R HA -0.012 4.328 4.340 -0.000 0.000 0.034 179 R C 0.691 177.057 176.300 0.109 0.000 0.510 179 R CA 0.833 56.955 56.100 0.036 0.000 0.906 179 R CB -1.291 29.030 30.300 0.036 0.000 0.836 179 R HN 0.409 nan 8.270 nan 0.000 0.579 180 A N 1.981 124.891 122.820 0.150 0.000 1.851 180 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 180 A C 0.866 178.668 177.584 0.364 0.000 1.195 180 A CA 1.980 54.203 52.037 0.309 0.000 0.622 180 A CB -0.439 18.665 19.000 0.174 0.000 0.831 180 A HN 0.755 nan 8.150 nan 0.000 0.444 181 N N -1.951 116.887 118.700 0.230 0.000 3.001 181 N HA -0.110 4.630 4.740 -0.000 0.000 0.261 181 N C -1.082 174.570 175.510 0.237 0.000 1.115 181 N CA 0.612 53.760 53.050 0.163 0.000 0.667 181 N CB -1.917 36.628 38.487 0.096 0.000 1.005 181 N HN 0.416 nan 8.380 nan 0.000 0.573 182 I N 0.826 121.525 120.570 0.216 0.000 2.362 182 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 182 I C 0.213 176.416 176.117 0.143 0.000 0.994 182 I CA -0.907 60.535 61.300 0.237 0.000 1.158 182 I CB 1.366 39.515 38.000 0.249 0.000 1.315 182 I HN 0.303 nan 8.210 nan 0.000 0.451 183 D N 5.780 126.246 120.400 0.111 0.000 2.312 183 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 183 D C -1.185 175.116 176.300 0.000 0.000 1.150 183 D CA 0.199 54.230 54.000 0.051 0.000 0.870 183 D CB 0.718 41.532 40.800 0.022 0.000 1.153 183 D HN 0.318 nan 8.370 nan 0.000 0.457 184 Y N 2.329 122.527 120.300 -0.169 0.000 2.360 184 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 184 Y C -0.155 175.623 175.900 -0.203 0.000 1.039 184 Y CA -0.496 57.390 58.100 -0.356 0.000 1.109 184 Y CB 1.772 39.922 38.460 -0.516 0.000 1.201 184 Y HN 0.386 nan 8.280 nan 0.000 0.458 185 G N 5.392 113.593 108.800 -0.998 0.000 2.740 185 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 185 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 185 G C -2.556 171.964 174.900 -0.634 0.000 1.439 185 G CA -0.602 44.149 45.100 -0.581 0.000 1.066 185 G HN 0.539 nan 8.290 nan 0.000 0.527 186 F N 2.517 122.188 119.950 -0.465 0.000 2.495 186 F HA 0.834 5.361 4.527 -0.000 0.000 0.327 186 F C -0.192 175.531 175.800 -0.128 0.000 1.103 186 F CA -1.287 56.550 58.000 -0.272 0.000 0.949 186 F CB 2.213 41.174 39.000 -0.066 0.000 1.142 186 F HN 0.730 nan 8.300 nan 0.000 0.457 187 A N 6.925 129.157 122.820 -0.981 0.000 2.393 187 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 187 A C -1.212 175.731 177.584 -1.068 0.000 1.050 187 A CA -0.683 50.859 52.037 -0.825 0.000 0.724 187 A CB 1.157 19.929 19.000 -0.379 0.000 1.248 187 A HN 0.877 nan 8.150 nan 0.000 0.424 188 L N 1.126 121.889 121.223 -0.768 0.000 2.767 188 L HA 0.704 5.044 4.340 -0.000 0.000 0.157 188 L C 0.773 177.506 176.870 -0.229 0.000 1.227 188 L CA 1.025 55.608 54.840 -0.428 0.000 1.557 188 L CB 0.952 42.874 42.059 -0.227 0.000 2.290 188 L HN 1.401 nan 8.230 nan 0.000 0.495 189 A N 0.486 123.231 122.820 -0.125 0.000 1.778 189 A HA 0.180 4.500 4.320 -0.000 0.000 0.236 189 A C -0.255 177.285 177.584 -0.072 0.000 2.310 189 A CA -0.580 51.405 52.037 -0.086 0.000 2.051 189 A CB -0.535 18.429 19.000 -0.060 0.000 0.492 189 A HN 0.607 nan 8.150 nan 0.000 0.946 190 R N 0.450 120.904 120.500 -0.076 0.000 2.697 190 R HA 0.442 4.782 4.340 -0.000 0.000 0.265 190 R C -0.035 176.186 176.300 -0.131 0.000 1.009 190 R CA 0.995 57.047 56.100 -0.079 0.000 1.099 190 R CB 0.344 30.606 30.300 -0.064 0.000 0.965 190 R HN 0.491 nan 8.270 nan 0.000 0.428 191 T N 0.221 114.663 114.554 -0.187 0.000 2.853 191 T HA 0.085 4.435 4.350 -0.000 0.000 0.311 191 T C 0.953 175.453 174.700 -0.333 0.000 1.307 191 T CA -0.720 61.168 62.100 -0.354 0.000 1.019 191 T CB 1.892 70.324 68.868 -0.727 0.000 1.264 191 T HN 0.539 nan 8.240 nan 0.000 0.497 192 T N 1.159 115.508 114.554 -0.342 0.000 2.685 192 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 192 T C 1.617 176.270 174.700 -0.079 0.000 1.034 192 T CA 2.266 64.272 62.100 -0.156 0.000 1.149 192 T CB -0.444 68.384 68.868 -0.066 0.000 0.860 192 T HN 0.761 nan 8.240 nan 0.000 0.449 193 Y N 0.192 120.506 120.300 0.023 0.000 2.478 193 Y HA 0.579 5.129 4.550 -0.000 0.000 0.261 193 Y C 0.939 176.853 175.900 0.024 0.000 1.127 193 Y CA -0.409 57.704 58.100 0.023 0.000 1.288 193 Y CB -0.103 38.371 38.460 0.024 0.000 1.084 193 Y HN 0.247 nan 8.280 nan 0.000 0.530 194 G N -0.316 108.486 108.800 0.003 0.000 2.347 194 G HA2 0.185 4.145 3.960 -0.000 0.000 0.321 194 G HA3 0.185 4.145 3.960 -0.000 0.000 0.321 194 G C -1.661 173.257 174.900 0.030 0.000 1.412 194 G CA -0.736 44.402 45.100 0.062 0.000 0.990 194 G HN 0.101 nan 8.290 nan 0.000 0.637 195 V N 0.521 120.464 119.914 0.048 0.000 2.740 195 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 195 V C 0.554 176.705 176.094 0.096 0.000 1.054 195 V CA 0.242 62.572 62.300 0.050 0.000 1.106 195 V CB 0.842 32.702 31.823 0.062 0.000 0.957 195 V HN 0.631 nan 8.190 nan 0.000 0.486 196 L N 4.585 125.861 121.223 0.087 0.000 2.504 196 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 196 L C 0.483 177.421 176.870 0.112 0.000 0.975 196 L CA -0.489 54.423 54.840 0.120 0.000 0.864 196 L CB 1.433 43.575 42.059 0.138 0.000 1.212 196 L HN 0.734 nan 8.230 nan 0.000 0.416 197 G N 2.066 110.990 108.800 0.207 0.000 2.491 197 G HA2 0.450 4.410 3.960 -0.000 0.000 0.242 197 G HA3 0.450 4.410 3.960 -0.000 0.000 0.242 197 G C -0.414 174.634 174.900 0.247 0.000 1.266 197 G CA -0.157 45.163 45.100 0.367 0.000 0.844 197 G HN 0.278 nan 8.290 nan 0.000 0.571 198 V N 2.274 122.249 119.914 0.102 0.000 2.531 198 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 198 V C -0.159 176.002 176.094 0.110 0.000 1.034 198 V CA -0.826 61.501 62.300 0.044 0.000 0.865 198 V CB 1.777 33.546 31.823 -0.090 0.000 0.995 198 V HN 0.736 nan 8.190 nan 0.000 0.424 199 K N 3.308 123.773 120.400 0.109 0.000 2.292 199 K HA 0.852 5.172 4.320 -0.000 0.000 0.257 199 K C -0.585 175.983 176.600 -0.052 0.000 0.940 199 K CA -0.470 55.827 56.287 0.018 0.000 0.811 199 K CB 2.493 35.080 32.500 0.145 0.000 1.120 199 K HN 0.775 nan 8.250 nan 0.000 0.428 200 A N 3.178 125.855 122.820 -0.238 0.000 2.331 200 A HA 0.605 4.925 4.320 -0.000 0.000 0.320 200 A C -1.632 175.828 177.584 -0.207 0.000 1.138 200 A CA -0.579 51.376 52.037 -0.136 0.000 0.790 200 A CB 0.452 19.367 19.000 -0.142 0.000 1.206 200 A HN 0.656 nan 8.150 nan 0.000 0.470 201 Y N 1.831 122.073 120.300 -0.098 0.000 2.331 201 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 201 Y C -0.141 175.763 175.900 0.007 0.000 0.960 201 Y CA -0.480 57.601 58.100 -0.032 0.000 1.130 201 Y CB 1.838 40.282 38.460 -0.027 0.000 1.164 201 Y HN 0.529 nan 8.280 nan 0.000 0.458 202 I N 4.390 125.063 120.570 0.171 0.000 2.498 202 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 202 I C -1.190 175.070 176.117 0.240 0.000 1.032 202 I CA -0.926 60.470 61.300 0.161 0.000 1.073 202 I CB 1.821 39.869 38.000 0.079 0.000 1.251 202 I HN 0.380 nan 8.210 nan 0.000 0.426 203 F N 7.863 127.848 119.950 0.059 0.000 2.420 203 F HA 0.758 5.285 4.527 -0.000 0.000 0.342 203 F C -1.197 174.625 175.800 0.037 0.000 1.113 203 F CA -1.045 56.987 58.000 0.053 0.000 1.059 203 F CB 0.994 40.026 39.000 0.052 0.000 1.128 203 F HN 0.196 nan 8.300 nan 0.000 0.475 204 L N 5.460 126.433 121.223 -0.418 0.000 2.422 204 L HA 0.760 5.100 4.340 -0.000 0.000 0.264 204 L C 0.663 177.173 176.870 -0.600 0.000 0.984 204 L CA -0.807 53.762 54.840 -0.452 0.000 0.819 204 L CB 1.256 43.215 42.059 -0.168 0.000 1.330 204 L HN 0.921 nan 8.230 nan 0.000 0.410 205 G N 1.442 109.942 108.800 -0.500 0.000 2.629 205 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.335 205 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.335 205 G C 0.207 174.919 174.900 -0.313 0.000 1.347 205 G CA 1.401 46.303 45.100 -0.330 0.000 0.979 205 G HN 1.023 nan 8.290 nan 0.000 0.534 206 E N -3.962 116.196 120.200 -0.070 0.000 2.879 206 E HA 0.184 4.534 4.350 -0.000 0.000 0.286 206 E C 1.164 177.806 176.600 0.070 0.000 1.111 206 E CA 0.132 56.586 56.400 0.090 0.000 2.053 206 E CB -0.500 29.295 29.700 0.157 0.000 2.152 206 E HN 0.722 nan 8.360 nan 0.000 1.073 207 V N 0.000 119.945 119.914 0.051 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.037 0.000 1.235 207 V CB 0.000 31.838 31.823 0.025 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556