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 2wdh_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 IFLGEVI 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 0.000 174.881 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 N N 0.497 119.177 118.700 -0.033 0.000 3.005 3 N HA 0.369 5.109 4.740 -0.000 0.000 0.242 3 N C -0.274 175.207 175.510 -0.047 0.000 1.583 3 N CA 0.098 53.125 53.050 -0.039 0.000 0.978 3 N CB -0.059 38.407 38.487 -0.035 0.000 2.453 3 N HN 0.107 nan 8.380 nan 0.000 0.377 4 K N -0.439 119.932 120.400 -0.049 0.000 7.163 4 K HA -0.187 4.133 4.320 -0.000 0.000 0.574 4 K C -0.410 176.138 176.600 -0.087 0.000 2.584 4 K CA 0.929 57.179 56.287 -0.061 0.000 2.032 4 K CB -0.912 31.559 32.500 -0.048 0.000 2.177 4 K HN 0.588 nan 8.250 nan 0.000 0.203 5 I N -1.424 119.071 120.570 -0.125 0.000 3.660 5 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 5 I C 0.438 176.504 176.117 -0.085 0.000 1.266 5 I CA -0.389 60.835 61.300 -0.127 0.000 0.987 5 I CB 0.538 38.403 38.000 -0.225 0.000 1.417 5 I HN 0.597 nan 8.210 nan 0.000 0.590 6 H N 2.568 121.529 119.070 -0.180 0.000 2.641 6 H HA 0.353 4.909 4.556 -0.000 0.000 0.295 6 H C -1.839 173.403 175.328 -0.144 0.000 1.070 6 H CA -2.262 53.643 56.048 -0.238 0.000 1.257 6 H CB 1.233 30.865 29.762 -0.217 0.000 1.393 6 H HN 0.426 nan 8.280 nan 0.000 0.464 7 P HA -0.263 nan 4.420 nan 0.000 0.219 7 P C 1.149 178.511 177.300 0.104 0.000 1.145 7 P CA 1.083 64.294 63.100 0.184 0.000 0.813 7 P CB 0.454 32.296 31.700 0.236 0.000 0.771 8 I N 0.012 120.491 120.570 -0.152 0.000 2.270 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.239 8 I C 2.728 178.644 176.117 -0.334 0.000 1.080 8 I CA 1.662 62.775 61.300 -0.312 0.000 1.383 8 I CB -2.262 35.414 38.000 -0.540 0.000 1.097 8 I HN -0.001 nan 8.210 nan 0.000 0.420 9 G N -0.242 108.266 108.800 -0.486 0.000 2.586 9 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 9 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 9 G C 1.487 176.357 174.900 -0.050 0.000 1.128 9 G CA 0.156 45.095 45.100 -0.269 0.000 0.774 9 G HN 0.259 nan 8.290 nan 0.000 0.543 10 F N 0.752 120.598 119.950 -0.173 0.000 2.446 10 F HA 0.303 4.830 4.527 -0.000 0.000 0.292 10 F C 2.223 177.975 175.800 -0.079 0.000 1.096 10 F CA 0.136 58.082 58.000 -0.090 0.000 1.438 10 F CB 0.316 39.294 39.000 -0.036 0.000 1.107 10 F HN -0.062 nan 8.300 nan 0.000 0.546 11 R N 0.266 120.714 120.500 -0.087 0.000 2.300 11 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 11 R C 2.142 178.340 176.300 -0.170 0.000 0.920 11 R CA -0.023 55.984 56.100 -0.153 0.000 1.046 11 R CB -0.925 29.343 30.300 -0.053 0.000 0.984 11 R HN 0.278 nan 8.270 nan 0.000 0.493 12 L N 0.624 121.706 121.223 -0.235 0.000 2.058 12 L HA -0.249 4.091 4.340 -0.000 0.000 0.226 12 L C 1.913 178.590 176.870 -0.321 0.000 1.089 12 L CA 2.580 57.170 54.840 -0.416 0.000 0.799 12 L CB -1.350 40.417 42.059 -0.486 0.000 0.900 12 L HN 0.283 nan 8.230 nan 0.000 0.442 13 G N -1.457 107.267 108.800 -0.127 0.000 2.411 13 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.213 13 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.213 13 G C 1.231 176.168 174.900 0.062 0.000 1.166 13 G CA 0.520 45.660 45.100 0.068 0.000 0.802 13 G HN 0.375 nan 8.290 nan 0.000 0.533 14 I N -0.575 119.977 120.570 -0.030 0.000 4.248 14 I HA 0.213 4.383 4.170 -0.000 0.000 0.223 14 I C 2.105 178.218 176.117 -0.006 0.000 1.538 14 I CA -0.017 61.270 61.300 -0.022 0.000 0.932 14 I CB 0.427 38.383 38.000 -0.074 0.000 1.749 14 I HN 0.275 nan 8.210 nan 0.000 0.762 15 T N 1.085 115.637 114.554 -0.003 0.000 1.657 15 T HA -0.364 3.986 4.350 -0.000 0.000 0.101 15 T C 0.440 175.157 174.700 0.029 0.000 1.940 15 T CA 1.840 63.951 62.100 0.018 0.000 0.846 15 T CB -0.863 68.019 68.868 0.023 0.000 0.814 15 T HN 0.638 nan 8.240 nan 0.000 0.385 16 R N 3.494 124.002 120.500 0.014 0.000 2.481 16 R HA 0.032 4.372 4.340 -0.000 0.000 0.291 16 R C -0.658 175.652 176.300 0.018 0.000 0.934 16 R CA 0.388 56.494 56.100 0.009 0.000 1.116 16 R CB -0.256 30.025 30.300 -0.032 0.000 0.895 16 R HN 0.544 nan 8.270 nan 0.000 0.410 17 D N 4.022 124.475 120.400 0.089 0.000 2.198 17 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 17 D C -0.093 176.353 176.300 0.243 0.000 1.010 17 D CA -0.467 53.668 54.000 0.226 0.000 0.880 17 D CB 0.530 41.462 40.800 0.220 0.000 1.209 17 D HN 0.444 nan 8.370 nan 0.000 0.451 18 W N 1.581 122.873 121.300 -0.014 0.000 2.582 18 W HA -0.109 4.551 4.660 -0.000 0.000 0.336 18 W C 1.339 177.857 176.519 -0.002 0.000 1.152 18 W CA 0.330 57.662 57.345 -0.022 0.000 1.347 18 W CB 0.449 29.879 29.460 -0.051 0.000 1.173 18 W HN 0.564 nan 8.180 nan 0.000 0.575 19 E N 0.974 121.290 120.200 0.193 0.000 2.451 19 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 19 E C -0.377 176.325 176.600 0.170 0.000 1.027 19 E CA 0.144 56.620 56.400 0.128 0.000 0.914 19 E CB 0.313 30.047 29.700 0.057 0.000 1.054 19 E HN 0.203 nan 8.360 nan 0.000 0.461 20 S N 0.490 116.327 115.700 0.229 0.000 2.392 20 S HA 0.206 4.676 4.470 -0.000 0.000 0.246 20 S C -1.545 173.056 174.600 0.001 0.000 0.999 20 S CA -0.884 57.442 58.200 0.211 0.000 1.059 20 S CB 0.323 63.668 63.200 0.242 0.000 1.194 20 S HN 0.308 nan 8.310 nan 0.000 0.421 21 R N 4.000 124.494 120.500 -0.010 0.000 2.435 21 R HA 0.727 5.067 4.340 -0.000 0.000 0.308 21 R C -1.197 175.073 176.300 -0.050 0.000 0.975 21 R CA -0.808 55.161 56.100 -0.218 0.000 0.867 21 R CB 0.951 31.174 30.300 -0.129 0.000 1.171 21 R HN 0.589 nan 8.270 nan 0.000 0.470 22 W N 2.563 123.825 121.300 -0.063 0.000 4.199 22 W HA 0.157 4.817 4.660 -0.000 0.000 0.288 22 W C -1.723 174.741 176.519 -0.093 0.000 1.244 22 W CA -1.556 55.761 57.345 -0.047 0.000 1.309 22 W CB -0.521 28.924 29.460 -0.026 0.000 1.199 22 W HN 0.521 nan 8.180 nan 0.000 0.485 23 Y N 3.249 123.575 120.300 0.043 0.000 2.607 23 Y HA 0.378 4.928 4.550 -0.000 0.000 0.348 23 Y C -0.163 175.746 175.900 0.015 0.000 1.261 23 Y CA 1.512 59.575 58.100 -0.062 0.000 1.480 23 Y CB 0.752 39.181 38.460 -0.051 0.000 1.358 23 Y HN 0.640 nan 8.280 nan 0.000 0.630 24 A N 2.903 124.949 122.820 -1.291 0.000 2.589 24 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 24 A C -0.554 176.464 177.584 -0.944 0.000 1.062 24 A CA -0.327 51.203 52.037 -0.844 0.000 0.686 24 A CB 0.585 19.171 19.000 -0.690 0.000 1.282 24 A HN 1.196 nan 8.150 nan 0.000 0.404 25 G N 0.163 108.737 108.800 -0.377 0.000 2.476 25 G HA2 0.448 4.408 3.960 -0.000 0.000 0.286 25 G HA3 0.448 4.408 3.960 -0.000 0.000 0.286 25 G C 0.748 175.622 174.900 -0.043 0.000 1.177 25 G CA 0.030 45.043 45.100 -0.145 0.000 0.870 25 G HN 1.108 nan 8.290 nan 0.000 0.528 26 K N 0.486 120.898 120.400 0.019 0.000 2.032 26 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 26 K C 1.767 178.420 176.600 0.089 0.000 1.048 26 K CA 1.391 57.720 56.287 0.070 0.000 0.927 26 K CB -0.149 32.390 32.500 0.064 0.000 0.712 26 K HN 0.398 nan 8.250 nan 0.000 0.441 27 K N 0.571 121.020 120.400 0.081 0.000 2.442 27 K HA -0.071 4.249 4.320 -0.000 0.000 0.198 27 K C 0.248 176.940 176.600 0.153 0.000 1.044 27 K CA 0.911 57.257 56.287 0.098 0.000 0.948 27 K CB -0.003 32.544 32.500 0.078 0.000 0.762 27 K HN 0.356 nan 8.250 nan 0.000 0.472 28 Q N -1.076 118.818 119.800 0.157 0.000 2.406 28 Q HA 0.192 4.532 4.340 -0.000 0.000 0.244 28 Q C -1.196 174.941 176.000 0.228 0.000 0.884 28 Q CA -0.214 55.737 55.803 0.246 0.000 0.813 28 Q CB 1.396 30.259 28.738 0.209 0.000 1.368 28 Q HN 0.230 nan 8.270 nan 0.000 0.439 29 Y N 1.929 122.262 120.300 0.055 0.000 2.840 29 Y HA 0.061 4.611 4.550 -0.000 0.000 0.252 29 Y C 1.956 177.877 175.900 0.036 0.000 1.150 29 Y CA 0.056 58.206 58.100 0.082 0.000 1.193 29 Y CB 0.588 39.059 38.460 0.019 0.000 1.386 29 Y HN 0.543 nan 8.280 nan 0.000 0.483 30 R N 0.734 121.226 120.500 -0.013 0.000 2.119 30 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 30 R C 1.476 177.678 176.300 -0.164 0.000 1.146 30 R CA 2.545 58.508 56.100 -0.228 0.000 0.962 30 R CB -0.539 29.504 30.300 -0.429 0.000 0.863 30 R HN 0.475 nan 8.270 nan 0.000 0.442 31 H N 0.111 119.248 119.070 0.111 0.000 2.428 31 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 31 H C 2.219 177.589 175.328 0.069 0.000 1.062 31 H CA 1.467 57.557 56.048 0.070 0.000 1.350 31 H CB -0.121 29.666 29.762 0.043 0.000 1.403 31 H HN 0.287 nan 8.280 nan 0.000 0.533 32 L N 0.063 121.418 121.223 0.219 0.000 2.044 32 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 32 L C 2.592 179.604 176.870 0.238 0.000 1.075 32 L CA 0.514 55.398 54.840 0.073 0.000 0.747 32 L CB -0.311 41.784 42.059 0.060 0.000 0.903 32 L HN 0.132 nan 8.230 nan 0.000 0.435 33 L N 0.053 121.599 121.223 0.538 0.000 2.083 33 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 33 L C 2.272 179.281 176.870 0.230 0.000 1.083 33 L CA 1.554 56.682 54.840 0.480 0.000 0.752 33 L CB -0.419 41.787 42.059 0.245 0.000 0.899 33 L HN 0.201 nan 8.230 nan 0.000 0.433 34 L N -0.959 120.347 121.223 0.138 0.000 2.093 34 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 34 L C 2.434 179.353 176.870 0.081 0.000 1.085 34 L CA 1.871 56.763 54.840 0.085 0.000 0.755 34 L CB -0.515 41.579 42.059 0.059 0.000 0.904 34 L HN 0.531 nan 8.230 nan 0.000 0.435 35 E N -0.240 120.005 120.200 0.074 0.000 2.072 35 E HA -0.306 4.044 4.350 -0.000 0.000 0.191 35 E C 1.707 178.328 176.600 0.035 0.000 0.985 35 E CA 1.528 57.948 56.400 0.033 0.000 0.801 35 E CB -0.167 29.525 29.700 -0.014 0.000 0.750 35 E HN 0.530 nan 8.360 nan 0.000 0.452 36 D N -0.065 120.376 120.400 0.069 0.000 2.182 36 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 36 D C 1.972 178.347 176.300 0.124 0.000 0.986 36 D CA 0.901 54.975 54.000 0.123 0.000 0.847 36 D CB 0.098 41.093 40.800 0.327 0.000 0.942 36 D HN 0.221 nan 8.370 nan 0.000 0.467 37 Q N -0.103 119.765 119.800 0.112 0.000 2.033 37 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 37 Q C 2.300 178.334 176.000 0.058 0.000 0.970 37 Q CA 0.798 56.652 55.803 0.085 0.000 0.828 37 Q CB -0.410 28.372 28.738 0.074 0.000 0.895 37 Q HN 0.523 nan 8.270 nan 0.000 0.440 38 R N 0.389 120.917 120.500 0.048 0.000 2.170 38 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 38 R C 2.170 178.488 176.300 0.030 0.000 1.145 38 R CA 1.223 57.343 56.100 0.034 0.000 0.984 38 R CB -0.742 29.575 30.300 0.029 0.000 0.869 38 R HN 0.187 nan 8.270 nan 0.000 0.455 39 I N 1.386 121.976 120.570 0.034 0.000 2.072 39 I HA -0.228 3.942 4.170 -0.000 0.000 0.235 39 I C 2.600 178.737 176.117 0.034 0.000 1.058 39 I CA 1.386 62.704 61.300 0.030 0.000 1.320 39 I CB -0.395 37.624 38.000 0.031 0.000 1.047 39 I HN 0.128 nan 8.210 nan 0.000 0.397 40 R N 0.999 121.525 120.500 0.044 0.000 2.226 40 R HA -0.172 4.167 4.340 -0.000 0.000 0.246 40 R C 2.090 178.408 176.300 0.030 0.000 1.161 40 R CA 1.085 57.209 56.100 0.039 0.000 0.997 40 R CB -0.857 29.472 30.300 0.048 0.000 0.870 40 R HN 0.575 nan 8.270 nan 0.000 0.465 41 G N 1.723 110.540 108.800 0.029 0.000 2.844 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.211 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.211 41 G C 1.122 176.033 174.900 0.019 0.000 1.368 41 G CA 0.568 45.681 45.100 0.021 0.000 0.815 41 G HN 0.096 nan 8.290 nan 0.000 0.649 42 L N 0.612 121.846 121.223 0.019 0.000 2.137 42 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 42 L C 2.880 179.765 176.870 0.024 0.000 1.085 42 L CA 0.980 55.831 54.840 0.019 0.000 0.760 42 L CB -0.739 41.331 42.059 0.017 0.000 0.893 42 L HN 0.254 nan 8.230 nan 0.000 0.434 43 L N -0.879 120.360 121.223 0.026 0.000 1.932 43 L HA -0.265 4.075 4.340 -0.000 0.000 0.217 43 L C 2.530 179.422 176.870 0.037 0.000 1.077 43 L CA 1.613 56.471 54.840 0.031 0.000 0.765 43 L CB -0.588 41.489 42.059 0.030 0.000 0.888 43 L HN 0.288 nan 8.230 nan 0.000 0.433 44 E N -0.203 120.015 120.200 0.031 0.000 2.187 44 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 44 E C 1.955 178.576 176.600 0.035 0.000 1.004 44 E CA 1.214 57.632 56.400 0.030 0.000 0.813 44 E CB -0.035 29.669 29.700 0.006 0.000 0.736 44 E HN 0.469 nan 8.360 nan 0.000 0.468 45 K N 1.202 121.618 120.400 0.027 0.000 1.984 45 K HA -0.076 4.244 4.320 -0.000 0.000 0.219 45 K C 0.806 177.447 176.600 0.067 0.000 1.033 45 K CA 0.877 57.181 56.287 0.028 0.000 0.983 45 K CB -0.183 32.328 32.500 0.018 0.000 0.762 45 K HN 0.053 nan 8.250 nan 0.000 0.445 46 E N 1.510 121.741 120.200 0.051 0.000 1.999 46 E HA 0.032 4.382 4.350 -0.000 0.000 0.296 46 E C -0.051 176.580 176.600 0.052 0.000 1.187 46 E CA 0.096 56.527 56.400 0.051 0.000 1.229 46 E CB 0.122 29.841 29.700 0.032 0.000 1.131 46 E HN 0.181 nan 8.360 nan 0.000 0.478 47 L N 0.433 121.702 121.223 0.077 0.000 5.620 47 L HA -0.044 4.296 4.340 -0.000 0.000 0.568 47 L C 0.648 177.576 176.870 0.096 0.000 0.669 47 L CA 0.095 54.972 54.840 0.062 0.000 2.361 47 L CB -0.696 41.394 42.059 0.052 0.000 1.820 47 L HN 0.318 nan 8.230 nan 0.000 0.571 48 Y N 1.327 121.618 120.300 -0.015 0.000 2.114 48 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 48 Y C 2.264 178.150 175.900 -0.024 0.000 1.165 48 Y CA 2.250 60.336 58.100 -0.023 0.000 1.148 48 Y CB -0.836 37.606 38.460 -0.029 0.000 0.972 48 Y HN 0.264 nan 8.280 nan 0.000 0.504 49 S N 0.730 116.282 115.700 -0.246 0.000 2.380 49 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 49 S C 2.315 176.792 174.600 -0.204 0.000 1.043 49 S CA 1.484 59.483 58.200 -0.335 0.000 1.038 49 S CB -1.015 62.080 63.200 -0.176 0.000 0.872 49 S HN 0.687 nan 8.310 nan 0.000 0.456 50 A N 0.768 123.532 122.820 -0.093 0.000 1.972 50 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 50 A C 1.515 179.072 177.584 -0.045 0.000 1.169 50 A CA 1.049 53.056 52.037 -0.050 0.000 0.635 50 A CB -1.103 17.892 19.000 -0.009 0.000 0.810 50 A HN 1.300 nan 8.150 nan 0.000 0.446 51 G N -0.284 108.497 108.800 -0.032 0.000 2.738 51 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.262 51 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.262 51 G C -0.217 174.704 174.900 0.036 0.000 1.032 51 G CA 0.060 45.164 45.100 0.007 0.000 1.278 51 G HN 1.415 nan 8.290 nan 0.000 0.537 52 L N -0.143 121.117 121.223 0.061 0.000 2.360 52 L HA 0.941 5.281 4.340 -0.000 0.000 0.271 52 L C 0.843 177.736 176.870 0.038 0.000 1.057 52 L CA -0.562 54.309 54.840 0.051 0.000 0.803 52 L CB 2.067 44.155 42.059 0.048 0.000 1.207 52 L HN 0.772 nan 8.230 nan 0.000 0.445 53 A N 2.133 124.974 122.820 0.035 0.000 2.605 53 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 53 A C 0.223 177.808 177.584 0.002 0.000 1.055 53 A CA -0.317 51.732 52.037 0.020 0.000 0.969 53 A CB 0.172 19.191 19.000 0.031 0.000 1.236 53 A HN 0.865 nan 8.150 nan 0.000 0.534 54 R N -2.091 118.385 120.500 -0.040 0.000 3.231 54 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 54 R C -2.284 173.886 176.300 -0.217 0.000 0.990 54 R CA -0.279 55.731 56.100 -0.149 0.000 0.879 54 R CB 1.013 31.160 30.300 -0.255 0.000 1.289 54 R HN 0.141 nan 8.270 nan 0.000 0.529 55 V N 2.531 122.322 119.914 -0.205 0.000 2.850 55 V HA 0.132 4.252 4.120 -0.000 0.000 0.284 55 V C -0.692 175.357 176.094 -0.075 0.000 0.940 55 V CA -0.618 61.606 62.300 -0.127 0.000 1.131 55 V CB 0.923 32.729 31.823 -0.027 0.000 1.024 55 V HN 0.791 nan 8.190 nan 0.000 0.513 56 D N 1.768 122.085 120.400 -0.139 0.000 2.390 56 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 56 D C -0.313 176.044 176.300 0.095 0.000 1.189 56 D CA 0.744 54.754 54.000 0.017 0.000 0.887 56 D CB 0.707 41.547 40.800 0.068 0.000 1.198 56 D HN 0.393 nan 8.370 nan 0.000 0.444 57 I N 1.324 121.993 120.570 0.164 0.000 2.722 57 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 57 I C -0.674 175.614 176.117 0.285 0.000 1.267 57 I CA -0.608 60.814 61.300 0.203 0.000 1.036 57 I CB 2.045 40.191 38.000 0.242 0.000 1.281 57 I HN 0.431 nan 8.210 nan 0.000 0.423 58 E N 5.190 125.518 120.200 0.214 0.000 2.416 58 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 58 E C -1.220 175.455 176.600 0.126 0.000 0.935 58 E CA -0.936 55.602 56.400 0.231 0.000 0.784 58 E CB 3.262 33.051 29.700 0.149 0.000 1.301 58 E HN 0.458 nan 8.360 nan 0.000 0.454 59 R N -0.237 120.350 120.500 0.146 0.000 2.902 59 R HA 0.777 5.117 4.340 -0.000 0.000 0.264 59 R C -0.548 175.799 176.300 0.078 0.000 1.059 59 R CA -0.370 55.753 56.100 0.038 0.000 0.935 59 R CB 1.031 31.257 30.300 -0.123 0.000 1.325 59 R HN 0.529 nan 8.270 nan 0.000 0.438 60 A N -0.394 122.450 122.820 0.040 0.000 1.429 60 A HA 0.603 4.923 4.320 -0.000 0.000 0.212 60 A C -0.989 176.618 177.584 0.038 0.000 1.863 60 A CA 0.686 52.755 52.037 0.053 0.000 1.494 60 A CB 0.686 19.706 19.000 0.033 0.000 1.413 60 A HN 0.982 nan 8.150 nan 0.000 0.338 61 A N -0.096 122.726 122.820 0.002 0.000 1.712 61 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 61 A C -0.501 177.069 177.584 -0.024 0.000 1.384 61 A CA 0.420 52.452 52.037 -0.008 0.000 1.166 61 A CB -0.907 18.100 19.000 0.011 0.000 1.052 61 A HN 0.931 nan 8.150 nan 0.000 0.575 62 D N 0.680 121.050 120.400 -0.049 0.000 2.813 62 D HA -0.101 4.539 4.640 -0.000 0.000 0.241 62 D C -0.311 175.963 176.300 -0.044 0.000 1.071 62 D CA 1.671 55.641 54.000 -0.050 0.000 0.747 62 D CB -0.864 39.916 40.800 -0.034 0.000 1.077 62 D HN 1.035 nan 8.370 nan 0.000 0.436 63 N N -1.009 117.657 118.700 -0.056 0.000 2.555 63 N HA 0.555 5.295 4.740 -0.000 0.000 0.265 63 N C -1.125 174.351 175.510 -0.057 0.000 1.135 63 N CA -0.659 52.367 53.050 -0.040 0.000 0.925 63 N CB 1.557 40.034 38.487 -0.018 0.000 1.662 63 N HN 0.198 nan 8.380 nan 0.000 0.489 64 V N -2.436 117.454 119.914 -0.040 0.000 2.711 64 V HA 0.787 4.907 4.120 -0.000 0.000 0.304 64 V C 1.025 177.122 176.094 0.005 0.000 1.097 64 V CA -0.316 61.961 62.300 -0.038 0.000 0.906 64 V CB 0.887 32.669 31.823 -0.068 0.000 1.015 64 V HN 0.948 nan 8.190 nan 0.000 0.427 65 A N 3.520 126.361 122.820 0.035 0.000 1.845 65 A HA 0.127 4.446 4.320 -0.000 0.000 0.215 65 A C 1.522 179.140 177.584 0.057 0.000 1.195 65 A CA 2.014 54.085 52.037 0.056 0.000 0.616 65 A CB -0.665 18.387 19.000 0.087 0.000 0.832 65 A HN 2.154 nan 8.150 nan 0.000 0.443 66 V N 0.407 120.360 119.914 0.064 0.000 4.935 66 V HA -0.227 3.893 4.120 -0.000 0.000 0.273 66 V C 0.526 176.662 176.094 0.070 0.000 0.517 66 V CA 0.896 63.230 62.300 0.058 0.000 0.745 66 V CB -3.219 28.626 31.823 0.036 0.000 0.647 66 V HN 0.626 nan 8.190 nan 0.000 1.220 67 T N 0.530 115.144 114.554 0.100 0.000 2.926 67 T HA 0.444 4.794 4.350 -0.000 0.000 0.307 67 T C 0.155 174.946 174.700 0.152 0.000 1.059 67 T CA -0.110 62.078 62.100 0.148 0.000 1.122 67 T CB 1.938 70.945 68.868 0.231 0.000 0.972 67 T HN 0.315 nan 8.240 nan 0.000 0.545 68 V N 3.632 123.662 119.914 0.192 0.000 2.444 68 V HA 0.258 4.378 4.120 -0.000 0.000 0.294 68 V C -0.256 176.019 176.094 0.302 0.000 1.022 68 V CA -0.849 61.545 62.300 0.157 0.000 0.850 68 V CB 1.284 33.159 31.823 0.087 0.000 0.992 68 V HN 0.949 nan 8.190 nan 0.000 0.426 69 H N 3.534 122.623 119.070 0.032 0.000 2.702 69 H HA 0.461 5.017 4.556 -0.000 0.000 0.252 69 H C -0.182 175.158 175.328 0.021 0.000 1.493 69 H CA -0.652 55.411 56.048 0.026 0.000 1.273 69 H CB 0.960 30.739 29.762 0.029 0.000 1.537 69 H HN 0.413 nan 8.280 nan 0.000 0.547 70 V N 1.052 121.041 119.914 0.125 0.000 3.369 70 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 70 V C 0.957 177.079 176.094 0.046 0.000 1.069 70 V CA -0.320 62.021 62.300 0.069 0.000 1.042 70 V CB 1.605 33.455 31.823 0.045 0.000 1.192 70 V HN 0.765 nan 8.190 nan 0.000 0.447 71 A N 1.048 123.883 122.820 0.024 0.000 2.610 71 A HA 0.472 4.792 4.320 -0.000 0.000 0.291 71 A C 0.448 178.031 177.584 -0.003 0.000 1.116 71 A CA -0.060 51.983 52.037 0.010 0.000 0.963 71 A CB 0.014 19.019 19.000 0.008 0.000 1.220 71 A HN 0.684 nan 8.150 nan 0.000 0.530 72 K N 0.819 121.216 120.400 -0.004 0.000 3.446 72 K HA 0.158 4.478 4.320 -0.000 0.000 0.168 72 K C -2.430 174.164 176.600 -0.010 0.000 1.108 72 K CA -0.613 55.665 56.287 -0.014 0.000 0.738 72 K CB 1.144 33.626 32.500 -0.030 0.000 0.912 72 K HN 0.109 nan 8.250 nan 0.000 0.541 73 P HA -0.112 nan 4.420 nan 0.000 0.223 73 P C 1.274 178.572 177.300 -0.003 0.000 1.144 73 P CA 1.137 64.238 63.100 0.002 0.000 0.783 73 P CB 0.188 31.891 31.700 0.005 0.000 0.771 74 G N 0.360 109.155 108.800 -0.008 0.000 2.499 74 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 74 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 74 G C 1.446 176.339 174.900 -0.012 0.000 1.109 74 G CA 0.614 45.708 45.100 -0.010 0.000 0.749 74 G HN 0.292 nan 8.290 nan 0.000 0.568 75 V N 0.314 120.220 119.914 -0.014 0.000 3.565 75 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 75 V C 2.693 178.783 176.094 -0.007 0.000 1.231 75 V CA 0.971 63.261 62.300 -0.016 0.000 1.100 75 V CB 0.628 32.434 31.823 -0.029 0.000 0.807 75 V HN 0.360 nan 8.190 nan 0.000 0.454 76 V N -0.976 118.937 119.914 -0.001 0.000 2.273 76 V HA -0.079 4.040 4.120 -0.000 0.000 0.242 76 V C 2.103 178.201 176.094 0.007 0.000 1.035 76 V CA 1.480 63.784 62.300 0.007 0.000 1.013 76 V CB -0.654 31.177 31.823 0.015 0.000 0.652 76 V HN 0.338 nan 8.190 nan 0.000 0.452 77 I N 1.576 122.149 120.570 0.005 0.000 2.099 77 I HA 0.238 4.408 4.170 -0.000 0.000 0.239 77 I C 1.595 177.713 176.117 0.002 0.000 1.066 77 I CA 1.822 63.125 61.300 0.004 0.000 1.324 77 I CB -1.116 36.885 38.000 0.003 0.000 1.037 77 I HN 0.773 nan 8.210 nan 0.000 0.401 78 G N 0.649 109.449 108.800 -0.001 0.000 2.483 78 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.521 78 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.521 78 G C -0.373 174.526 174.900 -0.003 0.000 1.278 78 G CA -0.372 44.726 45.100 -0.002 0.000 0.965 78 G HN 0.535 nan 8.290 nan 0.000 0.504 79 R N 0.579 121.077 120.500 -0.003 0.000 2.357 79 R HA 0.474 4.814 4.340 -0.000 0.000 0.330 79 R C 1.405 177.704 176.300 -0.002 0.000 1.102 79 R CA 0.691 56.789 56.100 -0.003 0.000 0.974 79 R CB 0.266 30.564 30.300 -0.003 0.000 1.002 79 R HN 2.617 nan 8.270 nan 0.000 0.463 80 G N 2.190 110.989 108.800 -0.002 0.000 2.779 80 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.230 80 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.230 80 G C 0.647 175.547 174.900 -0.000 0.000 1.243 80 G CA 0.134 45.233 45.100 -0.001 0.000 0.769 80 G HN 1.558 nan 8.290 nan 0.000 0.516 81 G N -0.803 107.997 108.800 0.000 0.000 2.767 81 G HA2 0.310 4.270 3.960 -0.000 0.000 0.228 81 G HA3 0.310 4.270 3.960 -0.000 0.000 0.228 81 G C 0.118 175.019 174.900 0.002 0.000 1.271 81 G CA 0.980 46.081 45.100 0.001 0.000 1.029 81 G HN 0.644 nan 8.290 nan 0.000 0.543 82 E N -0.657 119.544 120.200 0.001 0.000 2.340 82 E HA 0.118 4.468 4.350 -0.000 0.000 0.198 82 E C 2.305 178.907 176.600 0.002 0.000 0.961 82 E CA 0.108 56.509 56.400 0.001 0.000 0.905 82 E CB 0.462 30.163 29.700 0.000 0.000 0.884 82 E HN 0.242 nan 8.360 nan 0.000 0.491 83 R N 1.978 122.480 120.500 0.002 0.000 2.064 83 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 83 R C 2.112 178.416 176.300 0.006 0.000 1.144 83 R CA 1.275 57.378 56.100 0.004 0.000 0.932 83 R CB -0.880 29.422 30.300 0.003 0.000 0.833 83 R HN 0.190 nan 8.270 nan 0.000 0.429 84 I N 0.515 121.089 120.570 0.007 0.000 2.479 84 I HA -0.318 3.852 4.170 -0.000 0.000 0.258 84 I C 1.895 178.017 176.117 0.008 0.000 1.165 84 I CA 1.406 62.711 61.300 0.009 0.000 1.422 84 I CB -0.067 37.940 38.000 0.011 0.000 1.087 84 I HN 0.164 nan 8.210 nan 0.000 0.441 85 R N 0.670 121.174 120.500 0.006 0.000 2.093 85 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 85 R C 2.033 178.335 176.300 0.004 0.000 1.101 85 R CA 1.943 58.046 56.100 0.005 0.000 0.979 85 R CB -0.746 29.555 30.300 0.003 0.000 0.877 85 R HN 0.467 nan 8.270 nan 0.000 0.441 86 V N -1.223 118.693 119.914 0.004 0.000 3.510 86 V HA 0.095 4.215 4.120 -0.000 0.000 0.270 86 V C 1.485 177.583 176.094 0.006 0.000 1.201 86 V CA 1.012 63.315 62.300 0.004 0.000 1.166 86 V CB -0.335 31.490 31.823 0.004 0.000 0.825 86 V HN 0.177 nan 8.190 nan 0.000 0.484 87 L N -0.407 120.821 121.223 0.007 0.000 2.269 87 L HA 0.220 4.560 4.340 -0.000 0.000 0.200 87 L C 2.924 179.799 176.870 0.008 0.000 1.069 87 L CA 0.731 55.576 54.840 0.009 0.000 0.804 87 L CB -0.510 41.556 42.059 0.012 0.000 0.987 87 L HN 0.133 nan 8.230 nan 0.000 0.468 88 R N 0.622 121.126 120.500 0.008 0.000 2.139 88 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 88 R C 2.084 178.386 176.300 0.003 0.000 1.145 88 R CA 1.675 57.778 56.100 0.006 0.000 0.976 88 R CB -0.394 29.909 30.300 0.005 0.000 0.866 88 R HN 0.312 nan 8.270 nan 0.000 0.449 89 E N 1.524 121.726 120.200 0.003 0.000 2.038 89 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 89 E C 1.652 178.253 176.600 0.002 0.000 1.000 89 E CA 1.635 58.036 56.400 0.002 0.000 0.803 89 E CB -0.056 29.645 29.700 0.002 0.000 0.750 89 E HN 0.223 nan 8.360 nan 0.000 0.448 90 E N 0.580 120.782 120.200 0.004 0.000 2.028 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 90 E C 2.455 179.057 176.600 0.003 0.000 0.988 90 E CA 1.151 57.553 56.400 0.004 0.000 0.799 90 E CB -0.573 29.132 29.700 0.007 0.000 0.755 90 E HN 0.366 nan 8.360 nan 0.000 0.447 91 L N 0.465 121.691 121.223 0.004 0.000 2.103 91 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 91 L C 2.368 179.236 176.870 -0.004 0.000 1.080 91 L CA 1.672 56.512 54.840 0.002 0.000 0.764 91 L CB -0.459 41.602 42.059 0.002 0.000 0.890 91 L HN 0.108 nan 8.230 nan 0.000 0.435 92 A N -1.135 121.682 122.820 -0.005 0.000 2.063 92 A HA -0.066 4.254 4.320 -0.000 0.000 0.211 92 A C 2.232 179.812 177.584 -0.007 0.000 1.177 92 A CA 0.360 52.392 52.037 -0.009 0.000 0.759 92 A CB -0.162 18.833 19.000 -0.009 0.000 0.857 92 A HN 0.221 nan 8.150 nan 0.000 0.468 93 K N -0.080 120.318 120.400 -0.003 0.000 2.293 93 K HA -0.198 4.122 4.320 -0.000 0.000 0.204 93 K C 1.232 177.831 176.600 -0.003 0.000 1.045 93 K CA 1.908 58.194 56.287 -0.003 0.000 0.933 93 K CB -0.205 32.295 32.500 -0.000 0.000 0.736 93 K HN 0.543 nan 8.250 nan 0.000 0.463 94 L N -4.140 117.081 121.223 -0.003 0.000 2.766 94 L HA 0.279 4.619 4.340 -0.000 0.000 0.241 94 L C 0.348 177.213 176.870 -0.007 0.000 1.080 94 L CA 0.007 54.845 54.840 -0.003 0.000 0.909 94 L CB 0.146 42.206 42.059 0.001 0.000 1.277 94 L HN -0.289 nan 8.230 nan 0.000 0.510 95 T N 2.335 116.883 114.554 -0.011 0.000 3.254 95 T HA 0.566 4.916 4.350 -0.000 0.000 0.385 95 T C 0.676 175.363 174.700 -0.022 0.000 1.528 95 T CA -0.340 61.749 62.100 -0.018 0.000 1.212 95 T CB 0.357 69.212 68.868 -0.023 0.000 1.145 95 T HN 0.403 nan 8.240 nan 0.000 0.631 96 G N 3.029 111.816 108.800 -0.021 0.000 2.298 96 G HA2 0.309 4.269 3.960 -0.000 0.000 0.284 96 G HA3 0.309 4.269 3.960 -0.000 0.000 0.284 96 G C -0.063 174.821 174.900 -0.027 0.000 1.013 96 G CA 0.290 45.378 45.100 -0.021 0.000 1.365 96 G HN 0.591 nan 8.290 nan 0.000 0.415 97 K N 1.328 121.712 120.400 -0.027 0.000 2.735 97 K HA 0.102 4.422 4.320 -0.000 0.000 0.295 97 K C -0.891 175.692 176.600 -0.029 0.000 1.052 97 K CA -0.957 55.309 56.287 -0.034 0.000 0.853 97 K CB 0.779 33.250 32.500 -0.048 0.000 1.535 97 K HN 0.240 nan 8.250 nan 0.000 0.383 98 N N 2.274 120.955 118.700 -0.031 0.000 2.671 98 N HA 0.064 4.804 4.740 -0.000 0.000 0.274 98 N C -0.722 174.773 175.510 -0.026 0.000 1.188 98 N CA 0.014 53.050 53.050 -0.024 0.000 1.065 98 N CB -0.028 38.446 38.487 -0.022 0.000 1.415 98 N HN 0.381 nan 8.380 nan 0.000 0.511 99 V N 1.615 121.517 119.914 -0.021 0.000 2.299 99 V HA 0.581 4.701 4.120 -0.000 0.000 0.255 99 V C 1.048 177.139 176.094 -0.006 0.000 1.100 99 V CA -1.187 61.103 62.300 -0.017 0.000 0.938 99 V CB -0.278 31.535 31.823 -0.016 0.000 1.139 99 V HN 0.439 nan 8.190 nan 0.000 0.490 100 A N 5.140 127.959 122.820 -0.002 0.000 2.251 100 A HA 0.799 5.119 4.320 -0.000 0.000 0.277 100 A C 0.037 177.629 177.584 0.014 0.000 1.313 100 A CA -0.401 51.641 52.037 0.007 0.000 0.813 100 A CB 0.478 19.485 19.000 0.012 0.000 1.210 100 A HN 1.512 nan 8.150 nan 0.000 0.509 101 L N -0.006 121.230 121.223 0.021 0.000 3.096 101 L HA 0.181 4.521 4.340 -0.000 0.000 0.242 101 L C -1.475 175.415 176.870 0.033 0.000 0.957 101 L CA -0.547 54.310 54.840 0.029 0.000 1.141 101 L CB 0.550 42.623 42.059 0.023 0.000 1.584 101 L HN 0.861 nan 8.230 nan 0.000 0.570 102 N N 2.537 121.265 118.700 0.046 0.000 2.491 102 N HA 0.709 5.449 4.740 -0.000 0.000 0.279 102 N C -0.859 174.686 175.510 0.059 0.000 1.236 102 N CA -0.493 52.585 53.050 0.047 0.000 0.982 102 N CB 2.272 40.792 38.487 0.054 0.000 1.194 102 N HN 0.223 nan 8.380 nan 0.000 0.582 103 V N 0.857 120.801 119.914 0.051 0.000 2.818 103 V HA 0.091 4.211 4.120 -0.000 0.000 0.256 103 V C -0.636 175.476 176.094 0.029 0.000 0.925 103 V CA -0.675 61.659 62.300 0.057 0.000 0.908 103 V CB 1.304 33.150 31.823 0.039 0.000 1.052 103 V HN 0.500 nan 8.190 nan 0.000 0.498 104 Q N 2.759 122.568 119.800 0.015 0.000 2.256 104 Q HA 0.424 4.763 4.340 -0.000 0.000 0.254 104 Q C -0.207 175.764 176.000 -0.048 0.000 0.916 104 Q CA -0.067 55.691 55.803 -0.075 0.000 0.932 104 Q CB 2.228 30.819 28.738 -0.245 0.000 1.207 104 Q HN 0.866 nan 8.270 nan 0.000 0.426 105 E N 1.781 121.959 120.200 -0.037 0.000 2.277 105 E HA 0.281 4.631 4.350 -0.000 0.000 0.274 105 E C -0.952 175.638 176.600 -0.017 0.000 1.022 105 E CA -0.654 55.739 56.400 -0.011 0.000 0.853 105 E CB 1.198 30.894 29.700 -0.006 0.000 1.086 105 E HN 0.286 nan 8.360 nan 0.000 0.397 106 V N 5.085 125.004 119.914 0.008 0.000 2.427 106 V HA -0.036 4.083 4.120 -0.000 0.000 0.268 106 V C 0.811 176.906 176.094 0.001 0.000 1.046 106 V CA -0.199 62.108 62.300 0.010 0.000 0.970 106 V CB 0.804 32.645 31.823 0.029 0.000 1.001 106 V HN 0.791 nan 8.190 nan 0.000 0.476 107 Q N 2.744 122.541 119.800 -0.005 0.000 2.045 107 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 107 Q C 1.110 177.108 176.000 -0.003 0.000 0.991 107 Q CA 1.646 57.445 55.803 -0.007 0.000 0.851 107 Q CB -0.122 28.611 28.738 -0.009 0.000 0.911 107 Q HN 0.752 nan 8.270 nan 0.000 0.418 108 N N -1.044 117.656 118.700 0.000 0.000 2.504 108 N HA 0.176 4.916 4.740 -0.000 0.000 0.280 108 N C -2.453 173.059 175.510 0.004 0.000 1.052 108 N CA -1.649 51.401 53.050 0.000 0.000 0.887 108 N CB 1.727 40.214 38.487 -0.001 0.000 1.323 108 N HN -0.183 nan 8.380 nan 0.000 0.509 109 P HA 0.040 nan 4.420 nan 0.000 0.217 109 P C 0.865 178.165 177.300 0.000 0.000 1.151 109 P CA 0.742 63.843 63.100 0.003 0.000 0.828 109 P CB 0.456 32.154 31.700 -0.003 0.000 0.788 110 N N -0.379 118.320 118.700 -0.002 0.000 2.430 110 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 110 N C 1.067 176.580 175.510 0.006 0.000 1.032 110 N CA 0.986 54.035 53.050 -0.001 0.000 0.893 110 N CB -0.379 38.108 38.487 -0.001 0.000 0.957 110 N HN 0.287 nan 8.380 nan 0.000 0.442 111 L N -0.430 120.798 121.223 0.009 0.000 2.818 111 L HA 0.198 4.538 4.340 -0.000 0.000 0.243 111 L C 0.755 177.639 176.870 0.023 0.000 1.185 111 L CA -0.043 54.807 54.840 0.017 0.000 0.988 111 L CB 0.428 42.494 42.059 0.012 0.000 1.292 111 L HN -0.136 nan 8.230 nan 0.000 0.519 112 S N -0.074 115.636 115.700 0.017 0.000 2.384 112 S HA 0.464 4.934 4.470 -0.000 0.000 0.227 112 S C 1.358 175.960 174.600 0.003 0.000 1.257 112 S CA 0.245 58.458 58.200 0.022 0.000 1.249 112 S CB 0.127 63.344 63.200 0.028 0.000 1.018 112 S HN 0.403 nan 8.310 nan 0.000 0.478 113 A N 3.656 126.474 122.820 -0.003 0.000 1.745 113 A HA -0.276 4.044 4.320 -0.000 0.000 0.339 113 A C -0.626 176.907 177.584 -0.084 0.000 4.536 113 A CA 2.741 54.751 52.037 -0.044 0.000 1.018 113 A CB -2.707 16.259 19.000 -0.056 0.000 0.591 113 A HN 0.584 nan 8.150 nan 0.000 0.481 114 P HA -0.170 nan 4.420 nan 0.000 0.218 114 P C 1.479 178.734 177.300 -0.074 0.000 1.150 114 P CA 1.665 64.701 63.100 -0.106 0.000 0.841 114 P CB -0.214 31.444 31.700 -0.071 0.000 0.784 115 L N -1.645 119.553 121.223 -0.041 0.000 2.056 115 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 115 L C 2.304 179.150 176.870 -0.041 0.000 1.078 115 L CA 1.316 56.140 54.840 -0.027 0.000 0.749 115 L CB -1.165 40.887 42.059 -0.011 0.000 0.901 115 L HN -0.097 nan 8.230 nan 0.000 0.433 116 V N 0.028 119.914 119.914 -0.046 0.000 2.358 116 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 116 V C 2.755 178.807 176.094 -0.071 0.000 1.047 116 V CA 1.634 63.905 62.300 -0.049 0.000 1.035 116 V CB -1.214 30.586 31.823 -0.038 0.000 0.658 116 V HN 0.433 nan 8.190 nan 0.000 0.452 117 A N 0.145 122.905 122.820 -0.099 0.000 1.834 117 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 117 A C 2.206 179.712 177.584 -0.130 0.000 1.203 117 A CA 2.156 54.113 52.037 -0.133 0.000 0.621 117 A CB -0.823 18.058 19.000 -0.198 0.000 0.841 117 A HN 0.568 nan 8.150 nan 0.000 0.446 118 Q N -0.900 118.825 119.800 -0.124 0.000 2.268 118 Q HA -0.241 4.098 4.340 -0.000 0.000 0.210 118 Q C 2.221 178.188 176.000 -0.054 0.000 0.988 118 Q CA 1.746 57.496 55.803 -0.088 0.000 0.883 118 Q CB -0.261 28.466 28.738 -0.018 0.000 0.911 118 Q HN 0.677 nan 8.270 nan 0.000 0.430 119 R N 0.220 120.682 120.500 -0.064 0.000 2.075 119 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 119 R C 2.078 178.312 176.300 -0.110 0.000 1.140 119 R CA 1.627 57.682 56.100 -0.076 0.000 0.928 119 R CB -0.311 29.948 30.300 -0.068 0.000 0.834 119 R HN 0.117 nan 8.270 nan 0.000 0.429 120 V N 1.506 121.360 119.914 -0.102 0.000 2.220 120 V HA -0.295 3.824 4.120 -0.000 0.000 0.246 120 V C 2.552 178.578 176.094 -0.113 0.000 1.049 120 V CA 2.092 64.329 62.300 -0.106 0.000 1.003 120 V CB -1.133 30.650 31.823 -0.067 0.000 0.634 120 V HN 0.653 nan 8.190 nan 0.000 0.444 121 A N -0.632 122.128 122.820 -0.102 0.000 1.957 121 A HA -0.407 3.913 4.320 -0.000 0.000 0.224 121 A C 2.107 179.638 177.584 -0.088 0.000 1.287 121 A CA 2.740 54.718 52.037 -0.099 0.000 0.682 121 A CB -0.795 18.118 19.000 -0.145 0.000 0.833 121 A HN 0.698 nan 8.150 nan 0.000 0.482 122 E N -0.895 119.245 120.200 -0.099 0.000 2.013 122 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 122 E C 2.335 178.832 176.600 -0.171 0.000 1.018 122 E CA 1.570 57.909 56.400 -0.101 0.000 0.834 122 E CB -0.340 29.299 29.700 -0.102 0.000 0.770 122 E HN 0.802 nan 8.360 nan 0.000 0.459 123 Q N 0.314 119.903 119.800 -0.351 0.000 2.103 123 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 123 Q C 2.349 178.267 176.000 -0.137 0.000 1.008 123 Q CA 1.767 57.156 55.803 -0.691 0.000 0.879 123 Q CB -0.480 27.766 28.738 -0.820 0.000 0.946 123 Q HN 0.394 nan 8.270 nan 0.000 0.413 124 I N 0.789 121.346 120.570 -0.021 0.000 2.127 124 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 124 I C 2.184 178.381 176.117 0.134 0.000 1.075 124 I CA 1.527 62.890 61.300 0.105 0.000 1.334 124 I CB -0.339 37.706 38.000 0.074 0.000 1.040 124 I HN 0.270 nan 8.210 nan 0.000 0.405 125 E N 0.461 120.695 120.200 0.056 0.000 2.160 125 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 125 E C 1.420 178.068 176.600 0.080 0.000 0.991 125 E CA 0.862 57.285 56.400 0.040 0.000 0.810 125 E CB -0.088 29.607 29.700 -0.008 0.000 0.742 125 E HN 0.450 nan 8.360 nan 0.000 0.466 126 R N 1.091 121.662 120.500 0.118 0.000 3.081 126 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 126 R C -0.539 175.980 176.300 0.365 0.000 1.372 126 R CA -0.287 55.943 56.100 0.217 0.000 1.242 126 R CB 0.069 30.507 30.300 0.230 0.000 1.316 126 R HN -0.069 nan 8.270 nan 0.000 0.585 127 R N 0.311 120.975 120.500 0.274 0.000 2.884 127 R HA -0.210 4.130 4.340 -0.000 0.000 0.251 127 R C -1.017 175.439 176.300 0.261 0.000 0.870 127 R CA 0.619 56.866 56.100 0.245 0.000 0.647 127 R CB -1.669 28.726 30.300 0.160 0.000 1.415 127 R HN 0.146 nan 8.270 nan 0.000 0.513 128 F N -0.144 119.835 119.950 0.049 0.000 2.497 128 F HA 0.626 5.153 4.527 -0.000 0.000 0.331 128 F C 0.899 176.714 175.800 0.025 0.000 1.060 128 F CA -1.164 56.855 58.000 0.031 0.000 0.989 128 F CB 1.215 40.230 39.000 0.026 0.000 1.245 128 F HN 0.295 nan 8.300 nan 0.000 0.486 129 A N 2.227 125.121 122.820 0.123 0.000 2.541 129 A HA 0.345 4.665 4.320 -0.000 0.000 0.293 129 A C 0.914 178.577 177.584 0.132 0.000 1.307 129 A CA -0.167 51.917 52.037 0.079 0.000 0.978 129 A CB -0.802 18.215 19.000 0.029 0.000 1.111 129 A HN 0.688 nan 8.150 nan 0.000 0.535 130 V N 3.945 123.925 119.914 0.110 0.000 2.255 130 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 130 V C 2.682 178.821 176.094 0.075 0.000 1.051 130 V CA 2.568 64.926 62.300 0.096 0.000 1.018 130 V CB -0.937 30.931 31.823 0.075 0.000 0.641 130 V HN 1.033 nan 8.190 nan 0.000 0.445 131 R N 0.520 121.057 120.500 0.061 0.000 2.105 131 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 131 R C 2.466 178.798 176.300 0.053 0.000 1.135 131 R CA 2.023 58.156 56.100 0.055 0.000 0.967 131 R CB -0.451 29.879 30.300 0.049 0.000 0.861 131 R HN 0.515 nan 8.270 nan 0.000 0.442 132 R N 0.112 120.648 120.500 0.060 0.000 2.073 132 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 132 R C 2.050 178.394 176.300 0.073 0.000 1.134 132 R CA 1.694 57.832 56.100 0.062 0.000 0.952 132 R CB -0.455 29.884 30.300 0.067 0.000 0.850 132 R HN 0.341 nan 8.270 nan 0.000 0.433 133 A N 1.254 124.131 122.820 0.095 0.000 1.972 133 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 133 A C 2.066 179.672 177.584 0.036 0.000 1.169 133 A CA 1.104 53.189 52.037 0.080 0.000 0.635 133 A CB -0.294 18.758 19.000 0.086 0.000 0.810 133 A HN 0.316 nan 8.150 nan 0.000 0.446 134 I N -0.310 120.279 120.570 0.032 0.000 2.193 134 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 134 I C 2.118 178.234 176.117 -0.002 0.000 1.084 134 I CA 1.414 62.720 61.300 0.009 0.000 1.365 134 I CB -1.248 36.758 38.000 0.011 0.000 1.064 134 I HN 0.307 nan 8.210 nan 0.000 0.410 135 K N 0.311 120.716 120.400 0.009 0.000 2.365 135 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 135 K C 2.021 178.627 176.600 0.010 0.000 1.045 135 K CA 0.563 56.852 56.287 0.003 0.000 0.962 135 K CB 0.045 32.553 32.500 0.013 0.000 0.759 135 K HN 0.362 nan 8.250 nan 0.000 0.469 136 Q N 0.020 119.832 119.800 0.020 0.000 2.212 136 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 136 Q C 1.801 177.809 176.000 0.014 0.000 0.950 136 Q CA 0.835 56.653 55.803 0.025 0.000 0.863 136 Q CB 0.167 28.932 28.738 0.044 0.000 0.944 136 Q HN 0.278 nan 8.270 nan 0.000 0.465 137 A N -0.330 122.494 122.820 0.006 0.000 1.903 137 A HA -0.031 4.288 4.320 -0.000 0.000 0.213 137 A C 2.066 179.646 177.584 -0.006 0.000 1.185 137 A CA 0.757 52.791 52.037 -0.005 0.000 0.628 137 A CB -0.425 18.566 19.000 -0.014 0.000 0.830 137 A HN 0.253 nan 8.150 nan 0.000 0.446 138 V N 0.090 119.998 119.914 -0.011 0.000 2.626 138 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 138 V C 2.708 178.800 176.094 -0.003 0.000 1.067 138 V CA 2.309 64.601 62.300 -0.014 0.000 1.081 138 V CB -0.453 31.348 31.823 -0.036 0.000 0.686 138 V HN 0.715 nan 8.190 nan 0.000 0.468 139 Q N 0.711 120.510 119.800 -0.001 0.000 2.079 139 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 139 Q C 2.296 178.300 176.000 0.006 0.000 0.974 139 Q CA 1.773 57.579 55.803 0.005 0.000 0.840 139 Q CB -0.475 28.268 28.738 0.008 0.000 0.898 139 Q HN 0.537 nan 8.270 nan 0.000 0.430 140 R N -0.860 119.643 120.500 0.005 0.000 2.249 140 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 140 R C 1.121 177.424 176.300 0.004 0.000 1.121 140 R CA 1.206 57.308 56.100 0.004 0.000 0.997 140 R CB 0.094 30.394 30.300 -0.000 0.000 0.867 140 R HN 0.243 nan 8.270 nan 0.000 0.465 141 V N -0.181 119.737 119.914 0.007 0.000 3.431 141 V HA -0.029 4.091 4.120 -0.000 0.000 0.253 141 V C 1.848 177.951 176.094 0.015 0.000 1.184 141 V CA 0.589 62.896 62.300 0.012 0.000 1.104 141 V CB 0.481 32.315 31.823 0.019 0.000 0.799 141 V HN 0.259 nan 8.190 nan 0.000 0.462 142 M N -0.499 119.110 119.600 0.015 0.000 2.394 142 M HA 0.091 4.571 4.480 -0.000 0.000 0.266 142 M C 1.864 178.171 176.300 0.011 0.000 1.098 142 M CA 0.933 56.243 55.300 0.017 0.000 1.149 142 M CB -0.823 31.788 32.600 0.018 0.000 1.369 142 M HN 0.331 nan 8.290 nan 0.000 0.450 143 E N 1.169 121.374 120.200 0.009 0.000 2.526 143 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 143 E C 0.171 176.774 176.600 0.005 0.000 1.091 143 E CA 0.446 56.850 56.400 0.007 0.000 0.880 143 E CB 0.210 29.915 29.700 0.007 0.000 0.873 143 E HN 0.376 nan 8.360 nan 0.000 0.527 144 S N -1.048 114.655 115.700 0.005 0.000 2.941 144 S HA 0.382 4.852 4.470 -0.000 0.000 0.248 144 S C 0.214 174.814 174.600 0.001 0.000 0.962 144 S CA -0.278 57.923 58.200 0.002 0.000 1.092 144 S CB 0.693 63.894 63.200 0.002 0.000 1.113 144 S HN 0.287 nan 8.310 nan 0.000 0.512 145 G N 0.489 109.289 108.800 0.001 0.000 3.295 145 G HA2 0.397 4.357 3.960 -0.000 0.000 0.627 145 G HA3 0.397 4.357 3.960 -0.000 0.000 0.627 145 G C -0.120 174.777 174.900 -0.006 0.000 0.847 145 G CA -0.256 44.841 45.100 -0.004 0.000 0.907 145 G HN 1.967 nan 8.290 nan 0.000 0.502 146 A N 2.926 125.742 122.820 -0.007 0.000 2.586 146 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 146 A C 0.551 178.134 177.584 -0.002 0.000 1.013 146 A CA 0.202 52.232 52.037 -0.012 0.000 0.707 146 A CB 0.770 19.782 19.000 0.021 0.000 1.276 146 A HN 0.670 nan 8.150 nan 0.000 0.414 147 K N 0.179 120.544 120.400 -0.058 0.000 2.418 147 K HA 0.265 4.585 4.320 -0.000 0.000 0.195 147 K C 0.800 177.601 176.600 0.336 0.000 1.035 147 K CA 1.328 57.619 56.287 0.007 0.000 1.003 147 K CB 0.404 32.656 32.500 -0.413 0.000 0.793 147 K HN 1.305 nan 8.250 nan 0.000 0.494 148 G N -0.600 108.391 108.800 0.318 0.000 2.579 148 G HA2 0.595 4.555 3.960 -0.000 0.000 0.292 148 G HA3 0.595 4.555 3.960 -0.000 0.000 0.292 148 G C -1.793 173.221 174.900 0.191 0.000 1.484 148 G CA -0.183 45.100 45.100 0.305 0.000 0.813 148 G HN 0.136 nan 8.290 nan 0.000 0.515 149 A N 0.355 123.234 122.820 0.098 0.000 2.569 149 A HA 1.008 5.328 4.320 -0.000 0.000 0.290 149 A C -0.707 176.879 177.584 0.004 0.000 1.136 149 A CA -0.715 51.361 52.037 0.063 0.000 0.710 149 A CB 2.340 21.359 19.000 0.030 0.000 1.303 149 A HN 1.328 nan 8.150 nan 0.000 0.413 150 K N 0.385 120.791 120.400 0.011 0.000 2.554 150 K HA 0.448 4.768 4.320 -0.000 0.000 0.292 150 K C -2.167 174.455 176.600 0.037 0.000 1.117 150 K CA -0.299 55.948 56.287 -0.067 0.000 1.080 150 K CB 1.085 33.511 32.500 -0.122 0.000 1.401 150 K HN 0.743 nan 8.250 nan 0.000 0.437 151 V N 4.699 124.569 119.914 -0.074 0.000 2.823 151 V HA 0.698 4.817 4.120 -0.000 0.000 0.312 151 V C -0.360 175.712 176.094 -0.035 0.000 1.072 151 V CA -0.861 61.438 62.300 -0.003 0.000 0.937 151 V CB 1.923 33.735 31.823 -0.019 0.000 1.013 151 V HN 0.640 nan 8.190 nan 0.000 0.430 152 I N 2.209 122.819 120.570 0.067 0.000 2.607 152 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 152 I C -0.995 175.197 176.117 0.124 0.000 1.129 152 I CA -0.881 60.484 61.300 0.107 0.000 1.042 152 I CB 2.177 40.292 38.000 0.192 0.000 1.242 152 I HN 0.266 nan 8.210 nan 0.000 0.421 153 V N 3.583 123.568 119.914 0.120 0.000 2.667 153 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 153 V C 0.615 176.782 176.094 0.122 0.000 1.048 153 V CA -0.374 61.991 62.300 0.109 0.000 0.928 153 V CB 1.903 33.776 31.823 0.083 0.000 1.004 153 V HN 1.012 nan 8.190 nan 0.000 0.444 154 S N 3.432 119.204 115.700 0.121 0.000 2.207 154 S HA 0.516 4.986 4.470 -0.000 0.000 0.226 154 S C 0.508 175.160 174.600 0.086 0.000 1.286 154 S CA 0.203 58.469 58.200 0.109 0.000 1.004 154 S CB 0.067 63.339 63.200 0.119 0.000 0.907 154 S HN 1.156 nan 8.310 nan 0.000 0.443 155 G N -2.196 106.649 108.800 0.076 0.000 2.537 155 G HA2 0.588 4.548 3.960 -0.000 0.000 0.323 155 G HA3 0.588 4.548 3.960 -0.000 0.000 0.323 155 G C -0.376 174.559 174.900 0.059 0.000 1.207 155 G CA -1.047 44.088 45.100 0.057 0.000 0.976 155 G HN 0.611 nan 8.290 nan 0.000 0.487 156 R N -1.249 119.268 120.500 0.029 0.000 3.704 156 R HA -0.138 4.202 4.340 -0.000 0.000 0.400 156 R C 0.328 176.579 176.300 -0.081 0.000 1.089 156 R CA 0.129 56.231 56.100 0.003 0.000 0.966 156 R CB -2.093 28.263 30.300 0.093 0.000 1.633 156 R HN 0.601 nan 8.270 nan 0.000 0.511 157 I N 1.058 121.597 120.570 -0.052 0.000 2.880 157 I HA -0.100 4.069 4.170 -0.000 0.000 0.296 157 I C 1.758 177.765 176.117 -0.183 0.000 1.220 157 I CA 1.850 63.108 61.300 -0.071 0.000 1.435 157 I CB 0.279 38.268 38.000 -0.017 0.000 1.339 157 I HN 0.488 nan 8.210 nan 0.000 0.583 158 G N 4.490 113.168 108.800 -0.203 0.000 2.337 158 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.290 158 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.290 158 G C 1.068 175.683 174.900 -0.476 0.000 1.003 158 G CA 0.769 45.720 45.100 -0.249 0.000 0.825 158 G HN 1.693 nan 8.290 nan 0.000 0.509 159 G N -1.655 106.540 108.800 -1.009 0.000 2.212 159 G HA2 0.100 4.060 3.960 -0.000 0.000 0.266 159 G HA3 0.100 4.060 3.960 -0.000 0.000 0.266 159 G C 1.148 175.814 174.900 -0.389 0.000 0.978 159 G CA 1.250 45.680 45.100 -1.117 0.000 0.632 159 G HN 2.339 nan 8.290 nan 0.000 0.537 160 A N -0.058 122.603 122.820 -0.265 0.000 2.567 160 A HA 0.437 4.757 4.320 -0.000 0.000 0.236 160 A C 1.196 178.734 177.584 -0.075 0.000 1.088 160 A CA 1.676 53.639 52.037 -0.124 0.000 0.776 160 A CB 0.131 19.077 19.000 -0.090 0.000 1.033 160 A HN 0.787 nan 8.150 nan 0.000 0.513 161 E N -0.964 119.215 120.200 -0.036 0.000 2.364 161 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 161 E C 0.454 177.052 176.600 -0.004 0.000 0.990 161 E CA 0.157 56.551 56.400 -0.009 0.000 0.886 161 E CB 0.176 29.875 29.700 -0.001 0.000 0.866 161 E HN 0.627 nan 8.360 nan 0.000 0.493 162 Q N 1.340 121.133 119.800 -0.011 0.000 2.490 162 Q HA 0.331 4.671 4.340 -0.000 0.000 0.226 162 Q C -1.084 174.915 176.000 -0.002 0.000 1.132 162 Q CA -0.260 55.540 55.803 -0.005 0.000 0.928 162 Q CB 0.665 29.398 28.738 -0.007 0.000 1.299 162 Q HN 0.253 nan 8.270 nan 0.000 0.528 163 A N 4.606 127.430 122.820 0.007 0.000 2.584 163 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 163 A C 0.053 177.646 177.584 0.015 0.000 1.043 163 A CA 0.468 52.515 52.037 0.016 0.000 0.756 163 A CB 0.232 19.247 19.000 0.025 0.000 0.963 163 A HN 0.902 nan 8.150 nan 0.000 0.511 164 R N 0.335 120.848 120.500 0.022 0.000 3.361 164 R HA 0.769 5.109 4.340 -0.000 0.000 0.188 164 R C -0.990 175.337 176.300 0.045 0.000 1.441 164 R CA -0.577 55.538 56.100 0.026 0.000 0.810 164 R CB 0.992 31.305 30.300 0.022 0.000 1.658 164 R HN 0.583 nan 8.270 nan 0.000 0.483 165 T N 1.326 115.916 114.554 0.060 0.000 4.209 165 T HA 0.046 4.396 4.350 -0.000 0.000 0.319 165 T C -1.871 172.910 174.700 0.134 0.000 0.730 165 T CA -0.526 61.632 62.100 0.097 0.000 0.949 165 T CB 1.039 69.964 68.868 0.095 0.000 1.110 165 T HN 0.276 nan 8.240 nan 0.000 0.470 166 E N 2.364 122.644 120.200 0.135 0.000 2.070 166 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 166 E C -1.066 175.664 176.600 0.217 0.000 1.104 166 E CA -0.345 56.148 56.400 0.155 0.000 0.876 166 E CB 0.416 30.178 29.700 0.103 0.000 1.055 166 E HN 0.595 nan 8.360 nan 0.000 0.401 167 W N 4.433 125.749 121.300 0.028 0.000 2.478 167 W HA 0.660 5.320 4.660 -0.000 0.000 0.318 167 W C -1.184 175.349 176.519 0.023 0.000 1.062 167 W CA -0.481 56.881 57.345 0.027 0.000 1.210 167 W CB 0.984 30.452 29.460 0.013 0.000 1.325 167 W HN 0.563 nan 8.180 nan 0.000 0.496 168 A N 4.120 126.619 122.820 -0.535 0.000 2.582 168 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 168 A C -1.563 175.661 177.584 -0.601 0.000 1.059 168 A CA -0.156 51.559 52.037 -0.538 0.000 0.705 168 A CB 0.674 19.591 19.000 -0.139 0.000 1.279 168 A HN 1.648 nan 8.150 nan 0.000 0.404 169 A N 0.846 123.338 122.820 -0.547 0.000 2.564 169 A HA 0.917 5.236 4.320 -0.000 0.000 0.291 169 A C -1.051 176.419 177.584 -0.191 0.000 1.102 169 A CA -0.097 51.730 52.037 -0.349 0.000 0.660 169 A CB 1.331 20.069 19.000 -0.437 0.000 1.283 169 A HN 1.428 nan 8.150 nan 0.000 0.430 170 Q N -1.103 118.633 119.800 -0.107 0.000 2.534 170 Q HA 0.520 4.860 4.340 -0.000 0.000 0.290 170 Q C 0.348 176.345 176.000 -0.005 0.000 0.991 170 Q CA 0.383 56.161 55.803 -0.042 0.000 0.783 170 Q CB 1.913 30.638 28.738 -0.022 0.000 1.470 170 Q HN 2.719 nan 8.270 nan 0.000 0.406 171 G N 1.853 110.665 108.800 0.020 0.000 2.728 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.269 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.269 171 G C -0.670 174.260 174.900 0.049 0.000 1.334 171 G CA 0.105 45.241 45.100 0.060 0.000 0.974 171 G HN 0.580 nan 8.290 nan 0.000 0.550 172 R N -1.216 119.320 120.500 0.060 0.000 2.710 172 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 172 R C -1.363 174.771 176.300 -0.276 0.000 1.021 172 R CA -0.188 55.854 56.100 -0.096 0.000 0.889 172 R CB 2.309 32.557 30.300 -0.086 0.000 1.243 172 R HN 0.876 nan 8.270 nan 0.000 0.464 173 V N 1.819 121.490 119.914 -0.405 0.000 4.346 173 V HA 0.101 4.221 4.120 -0.000 0.000 0.603 173 V C -2.319 173.552 176.094 -0.372 0.000 1.862 173 V CA -0.808 61.252 62.300 -0.399 0.000 2.819 173 V CB 1.278 32.966 31.823 -0.224 0.000 0.917 173 V HN 0.639 nan 8.190 nan 0.000 0.608 174 P HA 0.106 nan 4.420 nan 0.000 0.258 174 P C 0.871 178.093 177.300 -0.130 0.000 1.563 174 P CA 0.183 63.130 63.100 -0.255 0.000 1.241 174 P CB 0.824 32.389 31.700 -0.225 0.000 1.811 175 L N 1.580 122.719 121.223 -0.141 0.000 2.362 175 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 175 L C 2.347 179.309 176.870 0.152 0.000 1.134 175 L CA 1.489 56.316 54.840 -0.022 0.000 0.807 175 L CB -1.025 40.956 42.059 -0.128 0.000 0.927 175 L HN 0.456 nan 8.230 nan 0.000 0.447 176 H N -2.173 116.923 119.070 0.043 0.000 2.548 176 H HA 0.095 4.651 4.556 -0.000 0.000 0.268 176 H C 0.375 175.822 175.328 0.197 0.000 0.975 176 H CA -0.168 55.944 56.048 0.105 0.000 1.195 176 H CB 0.325 30.104 29.762 0.028 0.000 1.397 176 H HN 0.168 nan 8.280 nan 0.000 0.572 177 T N 2.130 116.829 114.554 0.242 0.000 2.832 177 T HA 0.018 4.368 4.350 -0.000 0.000 0.296 177 T C 1.196 175.987 174.700 0.152 0.000 0.968 177 T CA -0.425 61.772 62.100 0.161 0.000 1.107 177 T CB 1.406 70.331 68.868 0.094 0.000 0.916 177 T HN 0.108 nan 8.240 nan 0.000 0.517 178 L N 3.276 124.533 121.223 0.058 0.000 2.049 178 L HA 0.049 4.389 4.340 -0.000 0.000 0.203 178 L C 2.451 179.323 176.870 0.004 0.000 1.074 178 L CA 1.629 56.430 54.840 -0.065 0.000 0.749 178 L CB -0.955 41.002 42.059 -0.170 0.000 0.907 178 L HN 0.716 nan 8.230 nan 0.000 0.439 179 R N 0.326 120.847 120.500 0.034 0.000 2.389 179 R HA 0.095 4.435 4.340 -0.000 0.000 0.210 179 R C 1.530 177.909 176.300 0.130 0.000 1.157 179 R CA 0.687 56.824 56.100 0.062 0.000 1.169 179 R CB -0.425 29.908 30.300 0.056 0.000 1.004 179 R HN 0.185 nan 8.270 nan 0.000 0.482 180 A N 2.110 125.029 122.820 0.166 0.000 1.855 180 A HA -0.170 4.150 4.320 -0.000 0.000 0.213 180 A C 0.944 178.716 177.584 0.313 0.000 1.195 180 A CA 0.800 53.022 52.037 0.309 0.000 0.610 180 A CB -0.317 18.818 19.000 0.227 0.000 0.837 180 A HN 0.698 nan 8.150 nan 0.000 0.444 181 N N -1.240 117.578 118.700 0.197 0.000 2.610 181 N HA -0.141 4.599 4.740 -0.000 0.000 0.271 181 N C -0.907 174.733 175.510 0.216 0.000 1.146 181 N CA 0.677 53.820 53.050 0.155 0.000 0.711 181 N CB -1.732 36.812 38.487 0.095 0.000 0.883 181 N HN 0.453 nan 8.380 nan 0.000 0.548 182 I N 0.495 121.215 120.570 0.250 0.000 2.433 182 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 182 I C 0.167 176.429 176.117 0.241 0.000 1.001 182 I CA -1.028 60.449 61.300 0.295 0.000 1.119 182 I CB 1.508 39.717 38.000 0.349 0.000 1.289 182 I HN 0.267 nan 8.210 nan 0.000 0.438 183 D N 4.962 125.485 120.400 0.205 0.000 2.308 183 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 183 D C -1.196 175.205 176.300 0.170 0.000 1.127 183 D CA 0.294 54.392 54.000 0.162 0.000 0.876 183 D CB 0.712 41.574 40.800 0.102 0.000 1.176 183 D HN 0.285 nan 8.370 nan 0.000 0.446 184 Y N 2.082 122.386 120.300 0.006 0.000 2.446 184 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 184 Y C -0.218 175.632 175.900 -0.084 0.000 1.055 184 Y CA -0.622 57.399 58.100 -0.133 0.000 1.101 184 Y CB 1.941 40.365 38.460 -0.059 0.000 1.221 184 Y HN 0.381 nan 8.280 nan 0.000 0.460 185 G N 4.931 113.116 108.800 -1.025 0.000 2.734 185 G HA2 0.428 4.388 3.960 -0.000 0.000 0.293 185 G HA3 0.428 4.388 3.960 -0.000 0.000 0.293 185 G C -2.578 171.873 174.900 -0.748 0.000 1.422 185 G CA -0.611 44.063 45.100 -0.711 0.000 1.177 185 G HN 0.562 nan 8.290 nan 0.000 0.565 186 F N 2.345 121.899 119.950 -0.660 0.000 2.522 186 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 186 F C -0.160 175.511 175.800 -0.215 0.000 1.077 186 F CA -0.959 56.803 58.000 -0.396 0.000 0.944 186 F CB 2.296 41.142 39.000 -0.258 0.000 1.175 186 F HN 0.844 nan 8.300 nan 0.000 0.468 187 A N 5.671 127.687 122.820 -1.340 0.000 2.574 187 A HA 0.625 4.944 4.320 -0.000 0.000 0.297 187 A C -1.633 175.312 177.584 -1.065 0.000 1.062 187 A CA -0.714 50.716 52.037 -1.012 0.000 0.686 187 A CB 1.115 19.832 19.000 -0.472 0.000 1.285 187 A HN 0.730 nan 8.150 nan 0.000 0.403 188 L N 0.301 121.119 121.223 -0.675 0.000 2.867 188 L HA 0.752 5.092 4.340 -0.000 0.000 0.158 188 L C 1.314 178.066 176.870 -0.198 0.000 1.387 188 L CA 1.065 55.700 54.840 -0.342 0.000 1.696 188 L CB 0.407 42.349 42.059 -0.194 0.000 2.480 188 L HN 1.471 nan 8.230 nan 0.000 0.522 189 A N -0.934 121.820 122.820 -0.110 0.000 2.346 189 A HA 0.133 4.453 4.320 -0.000 0.000 0.221 189 A C 0.016 177.567 177.584 -0.056 0.000 2.692 189 A CA -0.563 51.433 52.037 -0.068 0.000 1.734 189 A CB -0.498 18.489 19.000 -0.022 0.000 0.465 189 A HN 0.579 nan 8.150 nan 0.000 0.705 190 R N 1.852 122.312 120.500 -0.067 0.000 4.776 190 R HA -0.010 4.330 4.340 -0.000 0.000 0.170 190 R C 0.852 177.087 176.300 -0.108 0.000 0.329 190 R CA 1.136 57.194 56.100 -0.070 0.000 0.928 190 R CB -1.080 29.179 30.300 -0.068 0.000 0.921 190 R HN 0.662 nan 8.270 nan 0.000 0.273 191 T N -2.322 112.136 114.554 -0.159 0.000 2.902 191 T HA 0.206 4.556 4.350 -0.000 0.000 0.287 191 T C 1.468 175.950 174.700 -0.364 0.000 1.048 191 T CA -0.379 61.514 62.100 -0.344 0.000 0.941 191 T CB 0.993 69.449 68.868 -0.687 0.000 1.432 191 T HN 0.277 nan 8.240 nan 0.000 0.586 192 T N -0.042 114.168 114.554 -0.572 0.000 2.852 192 T HA 0.025 4.374 4.350 -0.000 0.000 0.256 192 T C 0.730 175.297 174.700 -0.221 0.000 1.038 192 T CA 0.809 62.715 62.100 -0.324 0.000 1.141 192 T CB -0.619 68.102 68.868 -0.245 0.000 0.869 192 T HN 0.764 nan 8.240 nan 0.000 0.439 193 Y N 2.151 122.459 120.300 0.015 0.000 2.830 193 Y HA 0.595 5.145 4.550 -0.000 0.000 0.371 193 Y C 1.150 177.060 175.900 0.016 0.000 1.246 193 Y CA -1.277 56.832 58.100 0.015 0.000 1.890 193 Y CB -1.228 37.242 38.460 0.017 0.000 1.995 193 Y HN 0.383 nan 8.280 nan 0.000 0.430 194 G N -0.172 108.667 108.800 0.065 0.000 2.498 194 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.251 194 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.251 194 G C -0.869 174.052 174.900 0.035 0.000 1.170 194 G CA -0.297 44.842 45.100 0.066 0.000 0.944 194 G HN 0.623 nan 8.290 nan 0.000 0.567 195 V N 0.727 120.686 119.914 0.074 0.000 3.141 195 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 195 V C 0.333 176.487 176.094 0.101 0.000 1.157 195 V CA -0.869 61.468 62.300 0.061 0.000 1.041 195 V CB 1.808 33.662 31.823 0.052 0.000 1.071 195 V HN 0.863 nan 8.190 nan 0.000 0.441 196 L N 0.411 121.687 121.223 0.089 0.000 2.563 196 L HA 0.964 5.304 4.340 -0.000 0.000 0.255 196 L C 0.228 177.177 176.870 0.131 0.000 1.444 196 L CA -0.106 54.797 54.840 0.106 0.000 1.526 196 L CB 1.528 43.644 42.059 0.095 0.000 1.929 196 L HN 0.923 nan 8.230 nan 0.000 0.563 197 G N 0.057 108.942 108.800 0.140 0.000 1.885 197 G HA2 0.461 4.421 3.960 -0.000 0.000 0.309 197 G HA3 0.461 4.421 3.960 -0.000 0.000 0.309 197 G C -1.802 173.239 174.900 0.235 0.000 1.751 197 G CA -0.293 44.983 45.100 0.293 0.000 0.949 197 G HN 0.123 nan 8.290 nan 0.000 0.564 198 V N 2.403 122.366 119.914 0.083 0.000 2.398 198 V HA 0.584 4.704 4.120 -0.000 0.000 0.286 198 V C 0.149 176.312 176.094 0.114 0.000 1.026 198 V CA -0.625 61.698 62.300 0.038 0.000 0.868 198 V CB 1.589 33.352 31.823 -0.101 0.000 0.982 198 V HN 0.612 nan 8.190 nan 0.000 0.443 199 K N 3.066 123.542 120.400 0.126 0.000 2.324 199 K HA 0.869 5.189 4.320 -0.000 0.000 0.253 199 K C -0.688 175.896 176.600 -0.027 0.000 0.932 199 K CA -0.515 55.803 56.287 0.053 0.000 0.799 199 K CB 2.475 35.122 32.500 0.244 0.000 1.154 199 K HN 0.819 nan 8.250 nan 0.000 0.425 200 A N 2.744 125.411 122.820 -0.255 0.000 2.449 200 A HA 0.684 5.004 4.320 -0.000 0.000 0.302 200 A C -1.855 175.591 177.584 -0.230 0.000 1.048 200 A CA -0.640 51.324 52.037 -0.122 0.000 0.708 200 A CB 0.757 19.687 19.000 -0.117 0.000 1.274 200 A HN 0.622 nan 8.150 nan 0.000 0.410 201 Y N 1.925 122.256 120.300 0.052 0.000 2.391 201 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 201 Y C -0.196 175.755 175.900 0.085 0.000 0.965 201 Y CA -1.025 57.139 58.100 0.107 0.000 1.067 201 Y CB 1.885 40.410 38.460 0.108 0.000 1.199 201 Y HN 0.445 nan 8.280 nan 0.000 0.450 202 I N 4.377 125.092 120.570 0.242 0.000 2.410 202 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 202 I C -0.857 175.424 176.117 0.273 0.000 1.009 202 I CA -0.833 60.587 61.300 0.199 0.000 1.111 202 I CB 1.187 39.258 38.000 0.117 0.000 1.262 202 I HN 0.457 nan 8.210 nan 0.000 0.443 203 F N 7.423 127.422 119.950 0.080 0.000 2.424 203 F HA 0.451 4.978 4.527 -0.000 0.000 0.356 203 F C -0.047 175.783 175.800 0.050 0.000 1.110 203 F CA -0.205 57.835 58.000 0.068 0.000 1.161 203 F CB 0.683 39.713 39.000 0.051 0.000 1.115 203 F HN 0.361 nan 8.300 nan 0.000 0.507 204 L N 4.082 125.186 121.223 -0.198 0.000 2.838 204 L HA 0.585 4.925 4.340 -0.000 0.000 0.184 204 L C 1.272 177.846 176.870 -0.493 0.000 1.336 204 L CA -0.193 54.485 54.840 -0.271 0.000 2.330 204 L CB -0.962 41.047 42.059 -0.083 0.000 2.220 204 L HN 0.588 nan 8.230 nan 0.000 1.026 205 G N -1.291 107.337 108.800 -0.287 0.000 2.531 205 G HA2 0.509 4.469 3.960 -0.000 0.000 0.313 205 G HA3 0.509 4.469 3.960 -0.000 0.000 0.313 205 G C -0.881 173.911 174.900 -0.180 0.000 1.238 205 G CA -0.091 44.864 45.100 -0.241 0.000 0.994 205 G HN 0.361 nan 8.290 nan 0.000 0.493 206 E N -2.397 117.755 120.200 -0.080 0.000 3.489 206 E HA 0.407 4.757 4.350 -0.000 0.000 0.155 206 E C 1.318 177.937 176.600 0.031 0.000 0.892 206 E CA -0.174 56.245 56.400 0.032 0.000 0.997 206 E CB 1.085 30.835 29.700 0.084 0.000 1.900 206 E HN 0.319 nan 8.360 nan 0.000 0.372 207 V N -1.403 118.538 119.914 0.044 0.000 1.416 207 V HA -0.436 3.684 4.120 -0.000 0.000 0.023 207 V C 0.725 176.835 176.094 0.026 0.000 1.405 207 V CA 2.398 64.717 62.300 0.032 0.000 2.282 207 V CB -2.695 29.139 31.823 0.019 0.000 1.643 207 V HN 0.647 nan 8.190 nan 0.000 0.838 208 I N 0.000 120.585 120.570 0.025 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494