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 2wdk_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 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 N N -0.354 118.327 118.700 -0.032 0.000 2.648 3 N HA -0.032 4.708 4.740 -0.000 0.000 0.373 3 N C -0.094 175.389 175.510 -0.045 0.000 0.821 3 N CA -0.119 52.909 53.050 -0.038 0.000 1.805 3 N CB -0.171 38.297 38.487 -0.033 0.000 0.793 3 N HN 0.628 nan 8.380 nan 0.000 1.770 4 K N 2.643 123.019 120.400 -0.041 0.000 4.863 4 K HA -0.160 4.160 4.320 -0.000 0.000 0.277 4 K C 0.095 176.654 176.600 -0.068 0.000 0.662 4 K CA 0.457 56.715 56.287 -0.048 0.000 0.717 4 K CB -1.493 30.985 32.500 -0.036 0.000 2.144 4 K HN 0.467 nan 8.250 nan 0.000 0.366 5 I N -1.940 118.572 120.570 -0.096 0.000 3.003 5 I HA -0.070 4.099 4.170 -0.000 0.000 0.294 5 I C 1.103 177.190 176.117 -0.050 0.000 1.237 5 I CA -0.085 61.166 61.300 -0.081 0.000 1.417 5 I CB 0.130 38.073 38.000 -0.095 0.000 1.340 5 I HN 0.345 nan 8.210 nan 0.000 0.594 6 H N 6.314 125.296 119.070 -0.147 0.000 3.193 6 H HA -0.051 4.505 4.556 -0.000 0.000 0.306 6 H C -1.458 173.794 175.328 -0.126 0.000 0.960 6 H CA -0.597 55.336 56.048 -0.191 0.000 1.375 6 H CB 0.818 30.503 29.762 -0.128 0.000 1.321 6 H HN 0.580 nan 8.280 nan 0.000 0.578 7 P HA -0.095 nan 4.420 nan 0.000 0.231 7 P C 1.121 178.319 177.300 -0.169 0.000 1.168 7 P CA 0.549 63.592 63.100 -0.095 0.000 0.779 7 P CB 0.510 32.154 31.700 -0.094 0.000 0.844 8 I N 0.646 120.843 120.570 -0.620 0.000 2.260 8 I HA 0.021 4.191 4.170 -0.000 0.000 0.237 8 I C 2.723 178.652 176.117 -0.314 0.000 1.075 8 I CA 1.615 62.617 61.300 -0.497 0.000 1.376 8 I CB -2.238 35.354 38.000 -0.680 0.000 1.107 8 I HN -0.018 nan 8.210 nan 0.000 0.420 9 G N 0.457 109.061 108.800 -0.326 0.000 2.501 9 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 9 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 9 G C 1.618 176.515 174.900 -0.006 0.000 1.114 9 G CA 0.357 45.389 45.100 -0.114 0.000 0.757 9 G HN 0.256 nan 8.290 nan 0.000 0.559 10 F N 1.779 121.642 119.950 -0.144 0.000 2.098 10 F HA 0.086 4.613 4.527 -0.000 0.000 0.294 10 F C 2.617 178.374 175.800 -0.072 0.000 1.107 10 F CA 0.956 58.906 58.000 -0.083 0.000 1.234 10 F CB -0.160 38.804 39.000 -0.060 0.000 1.002 10 F HN -0.049 nan 8.300 nan 0.000 0.472 11 R N 0.788 121.197 120.500 -0.151 0.000 2.066 11 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 11 R C 2.366 178.573 176.300 -0.154 0.000 1.131 11 R CA 0.969 56.935 56.100 -0.225 0.000 0.955 11 R CB -1.622 28.619 30.300 -0.099 0.000 0.851 11 R HN 0.387 nan 8.270 nan 0.000 0.432 12 L N 0.498 121.630 121.223 -0.152 0.000 2.403 12 L HA -0.357 3.983 4.340 -0.000 0.000 0.237 12 L C 1.963 178.782 176.870 -0.084 0.000 1.138 12 L CA 2.876 57.580 54.840 -0.227 0.000 0.841 12 L CB -1.712 40.119 42.059 -0.380 0.000 0.979 12 L HN 0.411 nan 8.230 nan 0.000 0.435 13 G N -0.707 108.078 108.800 -0.025 0.000 2.476 13 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 13 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 13 G C 1.517 176.521 174.900 0.173 0.000 1.164 13 G CA 1.389 46.600 45.100 0.184 0.000 0.768 13 G HN 0.639 nan 8.290 nan 0.000 0.560 14 I N -0.919 119.678 120.570 0.046 0.000 3.716 14 I HA 0.049 4.219 4.170 -0.000 0.000 0.229 14 I C 2.592 178.738 176.117 0.049 0.000 1.022 14 I CA 1.170 62.489 61.300 0.032 0.000 1.503 14 I CB -0.517 37.465 38.000 -0.029 0.000 1.378 14 I HN 0.174 nan 8.210 nan 0.000 0.449 15 T N 1.408 115.968 114.554 0.010 0.000 2.327 15 T HA -0.251 4.099 4.350 -0.000 0.000 0.228 15 T C 0.892 175.626 174.700 0.058 0.000 1.459 15 T CA 1.223 63.339 62.100 0.027 0.000 1.258 15 T CB -0.504 68.370 68.868 0.011 0.000 0.865 15 T HN 0.275 nan 8.240 nan 0.000 0.390 16 R N 2.456 122.980 120.500 0.040 0.000 2.873 16 R HA 0.054 4.394 4.340 -0.000 0.000 0.267 16 R C -1.039 175.360 176.300 0.165 0.000 1.009 16 R CA 0.475 56.612 56.100 0.062 0.000 1.152 16 R CB -0.126 30.171 30.300 -0.005 0.000 1.047 16 R HN 0.348 nan 8.270 nan 0.000 0.470 17 D N 1.306 121.830 120.400 0.207 0.000 2.342 17 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 17 D C -0.422 176.145 176.300 0.445 0.000 1.019 17 D CA -0.243 53.990 54.000 0.390 0.000 0.864 17 D CB 0.587 41.522 40.800 0.225 0.000 1.315 17 D HN 0.449 nan 8.370 nan 0.000 0.468 18 W N 1.406 122.696 121.300 -0.018 0.000 2.520 18 W HA -0.043 4.617 4.660 -0.000 0.000 0.337 18 W C 1.285 177.796 176.519 -0.013 0.000 1.406 18 W CA -0.167 57.160 57.345 -0.031 0.000 1.318 18 W CB 0.444 29.856 29.460 -0.080 0.000 1.338 18 W HN 0.411 nan 8.180 nan 0.000 0.570 19 E N 2.609 122.918 120.200 0.181 0.000 2.441 19 E HA -0.039 4.311 4.350 -0.000 0.000 0.210 19 E C 0.065 176.752 176.600 0.145 0.000 1.306 19 E CA 0.375 56.846 56.400 0.118 0.000 1.307 19 E CB -0.196 29.537 29.700 0.055 0.000 1.297 19 E HN 0.328 nan 8.360 nan 0.000 0.440 20 S N 0.524 116.337 115.700 0.189 0.000 3.459 20 S HA 0.010 4.480 4.470 -0.000 0.000 0.117 20 S C -0.906 173.693 174.600 -0.002 0.000 0.859 20 S CA -0.719 57.610 58.200 0.215 0.000 0.826 20 S CB -0.261 63.079 63.200 0.233 0.000 1.338 20 S HN 0.445 nan 8.310 nan 0.000 0.668 21 R N 2.345 122.877 120.500 0.053 0.000 2.221 21 R HA 0.749 5.089 4.340 -0.000 0.000 0.327 21 R C -0.123 176.167 176.300 -0.017 0.000 1.033 21 R CA -0.423 55.589 56.100 -0.148 0.000 0.887 21 R CB 0.446 30.673 30.300 -0.122 0.000 1.057 21 R HN 0.493 nan 8.270 nan 0.000 0.455 22 W N 1.871 123.147 121.300 -0.040 0.000 2.791 22 W HA 0.296 4.956 4.660 -0.000 0.000 0.419 22 W C -2.165 174.339 176.519 -0.024 0.000 1.082 22 W CA -1.262 56.061 57.345 -0.036 0.000 1.154 22 W CB 0.085 29.514 29.460 -0.051 0.000 1.472 22 W HN 0.449 nan 8.180 nan 0.000 0.584 23 Y N 1.351 121.820 120.300 0.282 0.000 2.650 23 Y HA 0.794 5.343 4.550 -0.000 0.000 0.331 23 Y C -0.633 175.406 175.900 0.232 0.000 1.082 23 Y CA -0.700 57.473 58.100 0.122 0.000 1.171 23 Y CB 1.769 40.259 38.460 0.049 0.000 1.326 23 Y HN 0.931 nan 8.280 nan 0.000 0.513 24 A N 1.021 122.924 122.820 -1.529 0.000 2.606 24 A HA 0.517 4.837 4.320 -0.000 0.000 0.303 24 A C -0.820 176.260 177.584 -0.839 0.000 0.981 24 A CA -0.323 51.186 52.037 -0.880 0.000 0.742 24 A CB -0.423 18.424 19.000 -0.254 0.000 1.229 24 A HN 1.369 nan 8.150 nan 0.000 0.401 25 G N 0.529 109.121 108.800 -0.346 0.000 2.535 25 G HA2 0.467 4.426 3.960 -0.000 0.000 0.282 25 G HA3 0.467 4.426 3.960 -0.000 0.000 0.282 25 G C 0.815 175.768 174.900 0.089 0.000 1.350 25 G CA 0.094 45.173 45.100 -0.034 0.000 1.039 25 G HN 1.248 nan 8.290 nan 0.000 0.509 26 K N -0.141 120.327 120.400 0.113 0.000 1.965 26 K HA -0.109 4.211 4.320 -0.000 0.000 0.218 26 K C 2.055 178.726 176.600 0.118 0.000 1.048 26 K CA 1.428 57.781 56.287 0.110 0.000 0.960 26 K CB -0.425 32.121 32.500 0.075 0.000 0.732 26 K HN 0.341 nan 8.250 nan 0.000 0.444 27 K N 0.420 120.879 120.400 0.100 0.000 2.163 27 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 27 K C 0.564 177.270 176.600 0.176 0.000 1.048 27 K CA 1.358 57.714 56.287 0.114 0.000 0.928 27 K CB -0.130 32.420 32.500 0.083 0.000 0.716 27 K HN 0.314 nan 8.250 nan 0.000 0.459 28 Q N -1.167 118.733 119.800 0.165 0.000 2.381 28 Q HA 0.217 4.556 4.340 -0.000 0.000 0.263 28 Q C -0.716 175.441 176.000 0.262 0.000 1.030 28 Q CA -0.047 55.882 55.803 0.210 0.000 0.772 28 Q CB 1.408 30.197 28.738 0.086 0.000 1.232 28 Q HN 0.375 nan 8.270 nan 0.000 0.476 29 Y N 2.039 122.426 120.300 0.146 0.000 2.675 29 Y HA -0.098 4.452 4.550 -0.000 0.000 0.312 29 Y C 1.723 177.675 175.900 0.088 0.000 0.901 29 Y CA 0.265 58.461 58.100 0.160 0.000 0.958 29 Y CB 0.295 38.820 38.460 0.109 0.000 1.379 29 Y HN 0.520 nan 8.280 nan 0.000 0.544 30 R N 1.076 121.648 120.500 0.119 0.000 2.154 30 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 30 R C 1.393 177.567 176.300 -0.211 0.000 1.155 30 R CA 2.702 58.695 56.100 -0.178 0.000 0.979 30 R CB -0.479 29.566 30.300 -0.424 0.000 0.869 30 R HN 0.568 nan 8.270 nan 0.000 0.452 31 H N -0.574 118.582 119.070 0.144 0.000 2.418 31 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 31 H C 1.942 177.317 175.328 0.079 0.000 1.041 31 H CA 1.164 57.263 56.048 0.085 0.000 1.364 31 H CB -0.094 29.690 29.762 0.037 0.000 1.439 31 H HN 0.215 nan 8.280 nan 0.000 0.540 32 L N 0.962 122.306 121.223 0.202 0.000 2.549 32 L HA -0.128 4.212 4.340 -0.000 0.000 0.230 32 L C 2.043 179.041 176.870 0.214 0.000 1.162 32 L CA 0.293 55.114 54.840 -0.032 0.000 0.834 32 L CB -0.065 41.759 42.059 -0.392 0.000 0.947 32 L HN 0.121 nan 8.230 nan 0.000 0.452 33 L N -0.708 120.737 121.223 0.369 0.000 2.435 33 L HA 0.040 4.380 4.340 -0.000 0.000 0.195 33 L C 1.997 178.991 176.870 0.207 0.000 1.072 33 L CA 1.060 56.133 54.840 0.389 0.000 0.833 33 L CB -0.283 42.024 42.059 0.413 0.000 1.081 33 L HN 0.093 nan 8.230 nan 0.000 0.485 34 L N -0.418 120.888 121.223 0.138 0.000 2.079 34 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 34 L C 2.306 179.227 176.870 0.085 0.000 1.081 34 L CA 2.208 57.100 54.840 0.087 0.000 0.752 34 L CB -0.390 41.705 42.059 0.060 0.000 0.896 34 L HN 0.540 nan 8.230 nan 0.000 0.433 35 E N -0.226 120.027 120.200 0.089 0.000 2.047 35 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 35 E C 1.774 178.409 176.600 0.059 0.000 0.987 35 E CA 1.495 57.927 56.400 0.053 0.000 0.799 35 E CB -0.081 29.630 29.700 0.018 0.000 0.752 35 E HN 0.541 nan 8.360 nan 0.000 0.449 36 D N 0.024 120.484 120.400 0.100 0.000 2.190 36 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 36 D C 2.020 178.387 176.300 0.112 0.000 0.992 36 D CA 0.867 54.949 54.000 0.137 0.000 0.854 36 D CB -0.005 40.961 40.800 0.277 0.000 0.936 36 D HN 0.227 nan 8.370 nan 0.000 0.462 37 Q N 0.252 120.113 119.800 0.102 0.000 1.965 37 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 37 Q C 2.224 178.256 176.000 0.052 0.000 0.981 37 Q CA 1.029 56.876 55.803 0.075 0.000 0.834 37 Q CB -0.621 28.156 28.738 0.066 0.000 0.900 37 Q HN 0.522 nan 8.270 nan 0.000 0.426 38 R N 0.420 120.947 120.500 0.045 0.000 2.316 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 38 R C 2.121 178.439 176.300 0.029 0.000 1.137 38 R CA 1.031 57.150 56.100 0.032 0.000 1.012 38 R CB -0.689 29.628 30.300 0.028 0.000 0.859 38 R HN 0.239 nan 8.270 nan 0.000 0.474 39 I N 1.253 121.845 120.570 0.037 0.000 2.110 39 I HA -0.205 3.965 4.170 -0.000 0.000 0.236 39 I C 2.572 178.709 176.117 0.033 0.000 1.068 39 I CA 1.417 62.737 61.300 0.033 0.000 1.333 39 I CB -0.226 37.800 38.000 0.043 0.000 1.054 39 I HN 0.148 nan 8.210 nan 0.000 0.402 40 R N 0.694 121.218 120.500 0.040 0.000 2.115 40 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 40 R C 2.358 178.671 176.300 0.022 0.000 1.100 40 R CA 1.059 57.178 56.100 0.032 0.000 0.980 40 R CB -0.614 29.708 30.300 0.037 0.000 0.875 40 R HN 0.449 nan 8.270 nan 0.000 0.445 41 G N 2.085 110.899 108.800 0.023 0.000 2.514 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 41 G C 1.330 176.235 174.900 0.009 0.000 1.198 41 G CA 0.826 45.934 45.100 0.013 0.000 0.780 41 G HN 0.210 nan 8.290 nan 0.000 0.565 42 L N 0.549 121.780 121.223 0.014 0.000 1.961 42 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 42 L C 2.828 179.709 176.870 0.017 0.000 1.072 42 L CA 1.512 56.360 54.840 0.013 0.000 0.749 42 L CB -0.744 41.323 42.059 0.014 0.000 0.889 42 L HN 0.263 nan 8.230 nan 0.000 0.432 43 L N -0.173 121.063 121.223 0.021 0.000 1.997 43 L HA -0.353 3.987 4.340 -0.000 0.000 0.227 43 L C 2.513 179.402 176.870 0.032 0.000 1.087 43 L CA 2.216 57.072 54.840 0.027 0.000 0.797 43 L CB -0.962 41.114 42.059 0.028 0.000 0.902 43 L HN 0.394 nan 8.230 nan 0.000 0.441 44 E N -0.492 119.723 120.200 0.025 0.000 2.396 44 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 44 E C 1.812 178.430 176.600 0.030 0.000 1.023 44 E CA 0.695 57.110 56.400 0.026 0.000 0.857 44 E CB 0.061 29.760 29.700 -0.002 0.000 0.775 44 E HN 0.483 nan 8.360 nan 0.000 0.525 45 K N 0.916 121.330 120.400 0.024 0.000 2.074 45 K HA -0.024 4.296 4.320 -0.000 0.000 0.214 45 K C 0.787 177.425 176.600 0.064 0.000 1.029 45 K CA 0.529 56.831 56.287 0.025 0.000 0.966 45 K CB -0.070 32.437 32.500 0.011 0.000 0.945 45 K HN -0.111 nan 8.250 nan 0.000 0.453 46 E N 1.348 121.575 120.200 0.046 0.000 2.860 46 E HA -0.009 4.341 4.350 -0.000 0.000 0.318 46 E C -0.153 176.475 176.600 0.047 0.000 1.481 46 E CA 0.262 56.689 56.400 0.045 0.000 1.613 46 E CB -0.056 29.660 29.700 0.028 0.000 1.279 46 E HN 0.165 nan 8.360 nan 0.000 0.489 47 L N -0.758 120.508 121.223 0.072 0.000 4.729 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.475 47 L C 0.410 177.336 176.870 0.094 0.000 0.998 47 L CA -0.003 54.872 54.840 0.058 0.000 1.787 47 L CB -0.432 41.656 42.059 0.048 0.000 1.626 47 L HN 0.277 nan 8.230 nan 0.000 0.597 48 Y N 0.550 120.839 120.300 -0.018 0.000 2.224 48 Y HA -0.110 4.440 4.550 -0.000 0.000 0.289 48 Y C 2.196 178.081 175.900 -0.025 0.000 1.146 48 Y CA 1.923 60.007 58.100 -0.027 0.000 1.182 48 Y CB -0.465 37.976 38.460 -0.033 0.000 0.983 48 Y HN 0.224 nan 8.280 nan 0.000 0.524 49 S N 0.864 116.445 115.700 -0.199 0.000 2.369 49 S HA -0.334 4.136 4.470 -0.000 0.000 0.225 49 S C 2.323 176.790 174.600 -0.223 0.000 1.043 49 S CA 1.899 59.925 58.200 -0.290 0.000 1.074 49 S CB -1.131 61.988 63.200 -0.134 0.000 0.962 49 S HN 0.674 nan 8.310 nan 0.000 0.433 50 A N 0.453 123.208 122.820 -0.108 0.000 2.019 50 A HA 0.350 4.670 4.320 -0.000 0.000 0.219 50 A C 1.607 179.151 177.584 -0.066 0.000 1.164 50 A CA 1.200 53.196 52.037 -0.068 0.000 0.644 50 A CB -1.084 17.902 19.000 -0.023 0.000 0.805 50 A HN 1.359 nan 8.150 nan 0.000 0.449 51 G N -0.074 108.692 108.800 -0.057 0.000 2.545 51 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.279 51 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.279 51 G C -0.051 174.867 174.900 0.030 0.000 1.131 51 G CA -0.073 45.022 45.100 -0.008 0.000 1.100 51 G HN 1.426 nan 8.290 nan 0.000 0.525 52 L N -1.597 119.656 121.223 0.050 0.000 2.540 52 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 52 L C 1.115 178.004 176.870 0.032 0.000 1.212 52 L CA 0.281 55.148 54.840 0.045 0.000 0.893 52 L CB 0.798 42.883 42.059 0.042 0.000 1.138 52 L HN 0.607 nan 8.230 nan 0.000 0.491 53 A N 4.023 126.861 122.820 0.030 0.000 2.574 53 A HA 0.474 4.794 4.320 -0.000 0.000 0.283 53 A C 0.475 178.044 177.584 -0.025 0.000 1.270 53 A CA -0.318 51.726 52.037 0.011 0.000 0.945 53 A CB -0.037 18.980 19.000 0.029 0.000 1.127 53 A HN 0.942 nan 8.150 nan 0.000 0.522 54 R N -2.614 117.844 120.500 -0.070 0.000 3.343 54 R HA 0.309 4.649 4.340 -0.000 0.000 0.282 54 R C -2.272 173.903 176.300 -0.209 0.000 0.974 54 R CA -0.335 55.658 56.100 -0.178 0.000 0.857 54 R CB 0.569 30.661 30.300 -0.346 0.000 1.322 54 R HN 0.131 nan 8.270 nan 0.000 0.537 55 V N 2.236 122.038 119.914 -0.186 0.000 2.939 55 V HA 0.140 4.260 4.120 -0.000 0.000 0.320 55 V C -0.669 175.397 176.094 -0.046 0.000 1.101 55 V CA -0.624 61.619 62.300 -0.095 0.000 1.345 55 V CB 0.786 32.600 31.823 -0.014 0.000 1.079 55 V HN 0.787 nan 8.190 nan 0.000 0.549 56 D N 1.862 122.207 120.400 -0.090 0.000 2.443 56 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 56 D C -0.323 176.039 176.300 0.103 0.000 1.172 56 D CA 0.971 54.995 54.000 0.040 0.000 0.878 56 D CB 0.621 41.480 40.800 0.098 0.000 1.204 56 D HN 0.436 nan 8.370 nan 0.000 0.453 57 I N 1.999 122.664 120.570 0.159 0.000 2.586 57 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 57 I C -0.507 175.776 176.117 0.275 0.000 1.147 57 I CA -0.600 60.814 61.300 0.190 0.000 1.047 57 I CB 1.848 39.979 38.000 0.220 0.000 1.244 57 I HN 0.372 nan 8.210 nan 0.000 0.429 58 E N 5.931 126.245 120.200 0.190 0.000 2.299 58 E HA 0.765 5.114 4.350 -0.000 0.000 0.265 58 E C -1.057 175.601 176.600 0.097 0.000 0.911 58 E CA -1.003 55.521 56.400 0.207 0.000 0.789 58 E CB 2.955 32.734 29.700 0.132 0.000 1.246 58 E HN 0.452 nan 8.360 nan 0.000 0.427 59 R N -0.099 120.470 120.500 0.115 0.000 2.733 59 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 59 R C -0.659 175.671 176.300 0.050 0.000 1.029 59 R CA -0.423 55.667 56.100 -0.017 0.000 0.888 59 R CB 1.553 31.684 30.300 -0.281 0.000 1.251 59 R HN 0.559 nan 8.270 nan 0.000 0.464 60 A N -0.096 122.723 122.820 -0.001 0.000 2.004 60 A HA 0.624 4.944 4.320 -0.000 0.000 0.175 60 A C -0.807 176.775 177.584 -0.002 0.000 1.902 60 A CA 0.673 52.728 52.037 0.030 0.000 1.457 60 A CB 0.982 20.000 19.000 0.030 0.000 1.593 60 A HN 0.859 nan 8.150 nan 0.000 0.363 61 A N -0.163 122.632 122.820 -0.041 0.000 1.957 61 A HA 0.497 4.817 4.320 -0.000 0.000 0.286 61 A C -0.029 177.517 177.584 -0.064 0.000 0.993 61 A CA 0.428 52.434 52.037 -0.052 0.000 0.961 61 A CB -0.527 18.459 19.000 -0.024 0.000 1.207 61 A HN 0.622 nan 8.150 nan 0.000 0.340 62 D N 0.120 120.463 120.400 -0.094 0.000 3.031 62 D HA -0.229 4.411 4.640 -0.000 0.000 0.180 62 D C 0.559 176.808 176.300 -0.086 0.000 1.571 62 D CA 2.384 56.332 54.000 -0.087 0.000 2.057 62 D CB -1.092 39.673 40.800 -0.058 0.000 1.356 62 D HN 1.059 nan 8.370 nan 0.000 0.442 63 N N 1.417 120.075 118.700 -0.069 0.000 2.407 63 N HA 0.173 4.913 4.740 -0.000 0.000 0.250 63 N C -0.420 175.046 175.510 -0.074 0.000 1.236 63 N CA 0.309 53.326 53.050 -0.054 0.000 0.879 63 N CB 1.023 39.491 38.487 -0.031 0.000 1.088 63 N HN 0.209 nan 8.380 nan 0.000 0.450 64 V N 0.428 120.311 119.914 -0.051 0.000 2.532 64 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 64 V C 1.149 177.240 176.094 -0.004 0.000 1.036 64 V CA -0.685 61.587 62.300 -0.048 0.000 0.876 64 V CB 0.677 32.464 31.823 -0.060 0.000 1.012 64 V HN 0.909 nan 8.190 nan 0.000 0.432 65 A N 3.804 126.638 122.820 0.022 0.000 1.865 65 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 65 A C 1.436 179.051 177.584 0.052 0.000 1.191 65 A CA 1.738 53.803 52.037 0.046 0.000 0.623 65 A CB -0.344 18.701 19.000 0.076 0.000 0.826 65 A HN 1.732 nan 8.150 nan 0.000 0.444 66 V N 0.495 120.444 119.914 0.058 0.000 5.479 66 V HA -0.207 3.913 4.120 -0.000 0.000 0.289 66 V C 0.272 176.410 176.094 0.074 0.000 0.595 66 V CA 1.069 63.403 62.300 0.057 0.000 0.649 66 V CB -2.947 28.898 31.823 0.036 0.000 0.390 66 V HN 0.589 nan 8.190 nan 0.000 0.974 67 T N 1.333 115.951 114.554 0.106 0.000 2.727 67 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 67 T C 0.212 175.042 174.700 0.216 0.000 0.915 67 T CA -0.198 61.999 62.100 0.162 0.000 1.066 67 T CB 1.356 70.358 68.868 0.225 0.000 0.891 67 T HN 0.289 nan 8.240 nan 0.000 0.516 68 V N 5.548 125.579 119.914 0.194 0.000 2.465 68 V HA 0.247 4.367 4.120 -0.000 0.000 0.279 68 V C 0.244 176.539 176.094 0.335 0.000 1.045 68 V CA -0.686 61.725 62.300 0.185 0.000 0.938 68 V CB 0.491 32.372 31.823 0.097 0.000 0.986 68 V HN 0.881 nan 8.190 nan 0.000 0.467 69 H N 3.128 122.212 119.070 0.024 0.000 2.459 69 H HA 0.768 5.324 4.556 -0.000 0.000 0.332 69 H C -0.551 174.785 175.328 0.013 0.000 1.094 69 H CA -0.842 55.217 56.048 0.018 0.000 1.224 69 H CB 2.192 31.968 29.762 0.022 0.000 1.449 69 H HN 0.445 nan 8.280 nan 0.000 0.484 70 V N 0.443 120.429 119.914 0.121 0.000 3.427 70 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 70 V C -0.053 176.061 176.094 0.033 0.000 1.473 70 V CA -0.162 62.175 62.300 0.061 0.000 0.978 70 V CB 1.292 33.136 31.823 0.035 0.000 1.101 70 V HN 0.826 nan 8.190 nan 0.000 0.481 71 A N -0.125 122.701 122.820 0.011 0.000 2.654 71 A HA 0.361 4.681 4.320 -0.000 0.000 0.203 71 A C 0.286 177.863 177.584 -0.011 0.000 1.306 71 A CA 0.428 52.465 52.037 -0.001 0.000 1.041 71 A CB 0.241 19.240 19.000 -0.001 0.000 1.217 71 A HN 0.604 nan 8.150 nan 0.000 0.510 72 K N 1.339 121.731 120.400 -0.014 0.000 3.309 72 K HA 0.256 4.576 4.320 -0.000 0.000 0.187 72 K C -2.176 174.412 176.600 -0.019 0.000 1.085 72 K CA -0.989 55.283 56.287 -0.024 0.000 0.867 72 K CB 1.103 33.579 32.500 -0.041 0.000 0.846 72 K HN 0.146 nan 8.250 nan 0.000 0.522 73 P HA -0.022 nan 4.420 nan 0.000 0.234 73 P C 0.993 178.286 177.300 -0.011 0.000 1.167 73 P CA 0.625 63.721 63.100 -0.006 0.000 0.763 73 P CB 0.169 31.868 31.700 -0.003 0.000 0.835 74 G N 0.062 108.853 108.800 -0.016 0.000 2.843 74 G HA2 0.021 3.981 3.960 -0.000 0.000 0.205 74 G HA3 0.021 3.981 3.960 -0.000 0.000 0.205 74 G C 1.044 175.933 174.900 -0.019 0.000 1.160 74 G CA 0.261 45.351 45.100 -0.016 0.000 0.819 74 G HN 0.279 nan 8.290 nan 0.000 0.516 75 V N -0.705 119.198 119.914 -0.019 0.000 3.359 75 V HA -0.011 4.109 4.120 -0.000 0.000 0.270 75 V C 2.374 178.460 176.094 -0.013 0.000 1.583 75 V CA 0.612 62.899 62.300 -0.021 0.000 1.019 75 V CB 0.373 32.175 31.823 -0.036 0.000 0.831 75 V HN 0.226 nan 8.190 nan 0.000 0.426 76 V N -0.243 119.666 119.914 -0.008 0.000 2.216 76 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 76 V C 2.071 178.166 176.094 0.002 0.000 1.042 76 V CA 2.067 64.368 62.300 0.001 0.000 0.991 76 V CB -0.775 31.052 31.823 0.008 0.000 0.633 76 V HN 0.375 nan 8.190 nan 0.000 0.449 77 I N 1.336 121.907 120.570 0.001 0.000 2.454 77 I HA 0.168 4.338 4.170 -0.000 0.000 0.254 77 I C 1.603 177.719 176.117 -0.001 0.000 1.156 77 I CA 1.206 62.507 61.300 0.001 0.000 1.433 77 I CB -1.031 36.969 38.000 -0.000 0.000 1.082 77 I HN 0.853 nan 8.210 nan 0.000 0.432 78 G N 0.997 109.795 108.800 -0.004 0.000 2.568 78 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 78 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 78 G C -0.262 174.635 174.900 -0.006 0.000 1.321 78 G CA -0.676 44.421 45.100 -0.005 0.000 0.893 78 G HN 0.330 nan 8.290 nan 0.000 0.569 79 R N 1.180 121.676 120.500 -0.005 0.000 2.402 79 R HA 0.389 4.729 4.340 -0.000 0.000 0.331 79 R C 1.700 177.998 176.300 -0.004 0.000 1.040 79 R CA 0.863 56.960 56.100 -0.005 0.000 0.980 79 R CB 0.041 30.338 30.300 -0.005 0.000 0.967 79 R HN 2.284 nan 8.270 nan 0.000 0.440 80 G N 2.326 111.123 108.800 -0.005 0.000 3.246 80 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.227 80 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.227 80 G C 0.658 175.556 174.900 -0.003 0.000 1.291 80 G CA 0.364 45.462 45.100 -0.004 0.000 0.900 80 G HN 1.104 nan 8.290 nan 0.000 0.538 81 G N -1.027 107.771 108.800 -0.003 0.000 3.643 81 G HA2 0.436 4.396 3.960 -0.000 0.000 0.232 81 G HA3 0.436 4.396 3.960 -0.000 0.000 0.232 81 G C -0.036 174.863 174.900 -0.001 0.000 3.381 81 G CA 0.943 46.042 45.100 -0.002 0.000 0.783 81 G HN 0.641 nan 8.290 nan 0.000 0.357 82 E N -0.722 119.477 120.200 -0.001 0.000 2.421 82 E HA 0.146 4.496 4.350 -0.000 0.000 0.209 82 E C 2.185 178.785 176.600 0.000 0.000 0.871 82 E CA -0.207 56.192 56.400 -0.001 0.000 1.064 82 E CB 0.641 30.340 29.700 -0.001 0.000 1.075 82 E HN 0.194 nan 8.360 nan 0.000 0.513 83 R N 1.787 122.287 120.500 0.000 0.000 2.052 83 R HA 0.084 4.424 4.340 -0.000 0.000 0.226 83 R C 2.026 178.328 176.300 0.003 0.000 1.145 83 R CA 1.048 57.149 56.100 0.001 0.000 0.952 83 R CB -0.661 29.639 30.300 0.000 0.000 0.847 83 R HN 0.174 nan 8.270 nan 0.000 0.431 84 I N 0.474 121.046 120.570 0.004 0.000 2.530 84 I HA -0.288 3.882 4.170 -0.000 0.000 0.257 84 I C 1.962 178.082 176.117 0.005 0.000 1.179 84 I CA 1.165 62.469 61.300 0.006 0.000 1.440 84 I CB -0.055 37.949 38.000 0.006 0.000 1.087 84 I HN 0.149 nan 8.210 nan 0.000 0.440 85 R N 0.575 121.077 120.500 0.003 0.000 2.060 85 R HA -0.129 4.211 4.340 -0.000 0.000 0.225 85 R C 2.216 178.518 176.300 0.002 0.000 1.155 85 R CA 2.360 58.462 56.100 0.002 0.000 0.930 85 R CB -0.935 29.366 30.300 0.001 0.000 0.829 85 R HN 0.384 nan 8.270 nan 0.000 0.433 86 V N -0.391 119.524 119.914 0.002 0.000 2.794 86 V HA -0.168 3.951 4.120 -0.000 0.000 0.260 86 V C 1.905 178.002 176.094 0.004 0.000 1.103 86 V CA 1.697 63.998 62.300 0.002 0.000 1.125 86 V CB -0.772 31.053 31.823 0.002 0.000 0.702 86 V HN 0.231 nan 8.190 nan 0.000 0.494 87 L N -0.524 120.702 121.223 0.005 0.000 2.168 87 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 87 L C 2.976 179.851 176.870 0.007 0.000 1.078 87 L CA 1.096 55.941 54.840 0.008 0.000 0.780 87 L CB -0.434 41.631 42.059 0.011 0.000 0.939 87 L HN 0.163 nan 8.230 nan 0.000 0.451 88 R N 0.172 120.676 120.500 0.006 0.000 2.170 88 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 88 R C 2.005 178.307 176.300 0.002 0.000 1.145 88 R CA 1.394 57.497 56.100 0.005 0.000 0.984 88 R CB -0.248 30.054 30.300 0.004 0.000 0.869 88 R HN 0.309 nan 8.270 nan 0.000 0.455 89 E N 1.461 121.662 120.200 0.002 0.000 1.998 89 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 89 E C 1.593 178.193 176.600 0.000 0.000 1.003 89 E CA 1.533 57.933 56.400 0.000 0.000 0.829 89 E CB -0.202 29.499 29.700 0.001 0.000 0.777 89 E HN 0.092 nan 8.360 nan 0.000 0.460 90 E N 0.672 120.874 120.200 0.002 0.000 2.172 90 E HA -0.258 4.091 4.350 -0.000 0.000 0.213 90 E C 2.279 178.880 176.600 0.002 0.000 1.051 90 E CA 1.664 58.066 56.400 0.003 0.000 0.860 90 E CB -0.619 29.084 29.700 0.006 0.000 0.755 90 E HN 0.385 nan 8.360 nan 0.000 0.462 91 L N 0.194 121.419 121.223 0.003 0.000 1.933 91 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 91 L C 2.640 179.508 176.870 -0.004 0.000 1.078 91 L CA 1.596 56.437 54.840 0.001 0.000 0.773 91 L CB -0.888 41.173 42.059 0.002 0.000 0.890 91 L HN 0.115 nan 8.230 nan 0.000 0.434 92 A N -0.246 122.570 122.820 -0.007 0.000 2.076 92 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 92 A C 2.337 179.916 177.584 -0.009 0.000 1.160 92 A CA 1.749 53.780 52.037 -0.011 0.000 0.653 92 A CB -0.597 18.396 19.000 -0.012 0.000 0.801 92 A HN 0.435 nan 8.150 nan 0.000 0.455 93 K N -0.073 120.323 120.400 -0.005 0.000 2.280 93 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 93 K C 1.231 177.828 176.600 -0.004 0.000 1.047 93 K CA 1.602 57.886 56.287 -0.004 0.000 0.942 93 K CB -0.226 32.273 32.500 -0.002 0.000 0.739 93 K HN 0.573 nan 8.250 nan 0.000 0.457 94 L N -2.483 118.737 121.223 -0.004 0.000 2.858 94 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 94 L C -0.677 176.189 176.870 -0.006 0.000 1.149 94 L CA -0.429 54.410 54.840 -0.002 0.000 0.955 94 L CB 1.039 43.099 42.059 0.002 0.000 1.289 94 L HN -0.231 nan 8.230 nan 0.000 0.542 95 T N 0.179 114.726 114.554 -0.011 0.000 2.879 95 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 95 T C 0.622 175.308 174.700 -0.024 0.000 0.993 95 T CA -0.221 61.867 62.100 -0.019 0.000 0.975 95 T CB 1.734 70.587 68.868 -0.024 0.000 0.981 95 T HN 0.154 nan 8.240 nan 0.000 0.439 96 G N 2.912 111.695 108.800 -0.028 0.000 3.392 96 G HA2 0.316 4.276 3.960 -0.000 0.000 0.247 96 G HA3 0.316 4.276 3.960 -0.000 0.000 0.247 96 G C 0.056 174.933 174.900 -0.038 0.000 1.161 96 G CA -0.126 44.955 45.100 -0.031 0.000 1.739 96 G HN 0.509 nan 8.290 nan 0.000 0.619 97 K N -0.173 120.204 120.400 -0.039 0.000 2.495 97 K HA 0.268 4.588 4.320 -0.000 0.000 0.268 97 K C -0.596 175.981 176.600 -0.039 0.000 1.008 97 K CA -1.109 55.150 56.287 -0.047 0.000 0.882 97 K CB 1.410 33.871 32.500 -0.066 0.000 1.443 97 K HN -0.025 nan 8.250 nan 0.000 0.447 98 N N 1.003 119.679 118.700 -0.041 0.000 2.453 98 N HA 0.086 4.826 4.740 -0.000 0.000 0.253 98 N C -0.409 175.083 175.510 -0.030 0.000 1.252 98 N CA -0.032 53.000 53.050 -0.031 0.000 0.917 98 N CB 0.877 39.346 38.487 -0.030 0.000 1.117 98 N HN 0.340 nan 8.380 nan 0.000 0.442 99 V N -1.509 118.393 119.914 -0.020 0.000 2.383 99 V HA 0.590 4.710 4.120 -0.000 0.000 0.261 99 V C 0.222 176.312 176.094 -0.006 0.000 0.987 99 V CA -1.228 61.063 62.300 -0.014 0.000 0.853 99 V CB 0.377 32.194 31.823 -0.010 0.000 1.095 99 V HN 0.650 nan 8.190 nan 0.000 0.461 100 A N 4.372 127.189 122.820 -0.005 0.000 2.440 100 A HA 0.743 5.063 4.320 -0.000 0.000 0.251 100 A C -0.431 177.160 177.584 0.012 0.000 1.089 100 A CA -0.175 51.864 52.037 0.003 0.000 0.779 100 A CB 0.746 19.748 19.000 0.005 0.000 1.022 100 A HN 1.168 nan 8.150 nan 0.000 0.492 101 L N 3.829 125.061 121.223 0.015 0.000 2.446 101 L HA 0.390 4.730 4.340 -0.000 0.000 0.268 101 L C -1.077 175.809 176.870 0.026 0.000 0.975 101 L CA -0.636 54.218 54.840 0.023 0.000 0.848 101 L CB 1.350 43.420 42.059 0.019 0.000 1.225 101 L HN 0.821 nan 8.230 nan 0.000 0.410 102 N N 2.931 121.653 118.700 0.037 0.000 2.563 102 N HA 0.741 5.481 4.740 -0.000 0.000 0.288 102 N C -1.186 174.350 175.510 0.044 0.000 1.246 102 N CA -0.481 52.589 53.050 0.034 0.000 0.946 102 N CB 2.431 40.939 38.487 0.036 0.000 1.213 102 N HN 0.247 nan 8.380 nan 0.000 0.578 103 V N 0.187 120.119 119.914 0.030 0.000 3.087 103 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 103 V C -0.805 175.287 176.094 -0.002 0.000 1.187 103 V CA -0.766 61.554 62.300 0.033 0.000 0.999 103 V CB 2.410 34.246 31.823 0.022 0.000 1.049 103 V HN 0.497 nan 8.190 nan 0.000 0.431 104 Q N 1.335 121.128 119.800 -0.011 0.000 2.615 104 Q HA 0.642 4.982 4.340 -0.000 0.000 0.298 104 Q C -1.284 174.691 176.000 -0.042 0.000 1.023 104 Q CA -0.689 55.065 55.803 -0.083 0.000 0.768 104 Q CB 3.146 31.716 28.738 -0.279 0.000 1.500 104 Q HN 0.904 nan 8.270 nan 0.000 0.441 105 E N 0.063 120.230 120.200 -0.056 0.000 2.314 105 E HA 0.481 4.831 4.350 -0.000 0.000 0.272 105 E C -1.306 175.280 176.600 -0.023 0.000 0.884 105 E CA -0.591 55.795 56.400 -0.024 0.000 0.753 105 E CB 2.041 31.729 29.700 -0.020 0.000 1.213 105 E HN 0.269 nan 8.360 nan 0.000 0.432 106 V N 4.590 124.504 119.914 -0.001 0.000 2.432 106 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 106 V C 0.743 176.835 176.094 -0.004 0.000 1.046 106 V CA -0.243 62.060 62.300 0.004 0.000 0.945 106 V CB 1.150 32.984 31.823 0.020 0.000 0.992 106 V HN 0.784 nan 8.190 nan 0.000 0.471 107 Q N 2.421 122.217 119.800 -0.007 0.000 2.364 107 Q HA -0.054 4.286 4.340 -0.000 0.000 0.209 107 Q C 0.897 176.894 176.000 -0.006 0.000 0.977 107 Q CA 1.147 56.945 55.803 -0.009 0.000 0.885 107 Q CB -0.181 28.551 28.738 -0.011 0.000 0.941 107 Q HN 0.715 nan 8.270 nan 0.000 0.464 108 N N -1.196 117.502 118.700 -0.002 0.000 2.732 108 N HA 0.144 4.884 4.740 -0.000 0.000 0.247 108 N C -2.536 172.975 175.510 0.002 0.000 1.305 108 N CA -1.390 51.660 53.050 -0.002 0.000 0.762 108 N CB 1.272 39.758 38.487 -0.002 0.000 1.361 108 N HN -0.208 nan 8.380 nan 0.000 0.545 109 P HA -0.113 nan 4.420 nan 0.000 0.219 109 P C 0.963 178.263 177.300 0.001 0.000 1.144 109 P CA 1.038 64.137 63.100 -0.001 0.000 0.806 109 P CB 0.472 32.167 31.700 -0.008 0.000 0.771 110 N N -0.510 118.191 118.700 0.001 0.000 2.092 110 N HA -0.040 4.700 4.740 -0.000 0.000 0.189 110 N C 1.425 176.942 175.510 0.011 0.000 1.040 110 N CA 0.974 54.026 53.050 0.004 0.000 0.845 110 N CB -0.916 37.574 38.487 0.004 0.000 1.017 110 N HN 0.187 nan 8.380 nan 0.000 0.426 111 L N 1.004 122.234 121.223 0.012 0.000 2.955 111 L HA -0.014 4.326 4.340 -0.000 0.000 0.260 111 L C 0.611 177.495 176.870 0.023 0.000 1.146 111 L CA 0.198 55.049 54.840 0.018 0.000 0.905 111 L CB -0.449 41.617 42.059 0.011 0.000 1.136 111 L HN -0.022 nan 8.230 nan 0.000 0.438 112 S N -0.512 115.200 115.700 0.019 0.000 2.426 112 S HA 0.494 4.964 4.470 -0.000 0.000 0.236 112 S C 1.159 175.763 174.600 0.008 0.000 1.368 112 S CA -0.129 58.083 58.200 0.020 0.000 1.154 112 S CB 1.042 64.255 63.200 0.022 0.000 1.037 112 S HN 0.331 nan 8.310 nan 0.000 0.481 113 A N 6.595 129.420 122.820 0.008 0.000 1.881 113 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 113 A C -0.577 176.977 177.584 -0.051 0.000 1.215 113 A CA 2.080 54.109 52.037 -0.013 0.000 0.648 113 A CB -2.002 16.988 19.000 -0.017 0.000 0.832 113 A HN 0.633 nan 8.150 nan 0.000 0.455 114 P HA -0.177 nan 4.420 nan 0.000 0.218 114 P C 1.266 178.535 177.300 -0.051 0.000 1.147 114 P CA 1.158 64.209 63.100 -0.081 0.000 0.827 114 P CB -0.112 31.555 31.700 -0.054 0.000 0.778 115 L N -1.871 119.337 121.223 -0.026 0.000 2.121 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.200 115 L C 2.322 179.182 176.870 -0.018 0.000 1.077 115 L CA 0.837 55.669 54.840 -0.013 0.000 0.766 115 L CB -1.317 40.739 42.059 -0.006 0.000 0.931 115 L HN -0.198 nan 8.230 nan 0.000 0.452 116 V N 0.863 120.768 119.914 -0.015 0.000 2.357 116 V HA -0.391 3.729 4.120 -0.000 0.000 0.257 116 V C 2.752 178.837 176.094 -0.015 0.000 1.082 116 V CA 2.023 64.317 62.300 -0.010 0.000 1.078 116 V CB -1.482 30.343 31.823 0.004 0.000 0.663 116 V HN 0.509 nan 8.190 nan 0.000 0.455 117 A N -0.220 122.581 122.820 -0.031 0.000 1.824 117 A HA -0.303 4.017 4.320 -0.000 0.000 0.215 117 A C 2.195 179.752 177.584 -0.045 0.000 1.209 117 A CA 2.091 54.102 52.037 -0.044 0.000 0.614 117 A CB -0.764 18.180 19.000 -0.093 0.000 0.852 117 A HN 0.583 nan 8.150 nan 0.000 0.447 118 Q N -0.920 118.853 119.800 -0.045 0.000 2.268 118 Q HA -0.248 4.092 4.340 -0.000 0.000 0.210 118 Q C 2.266 178.269 176.000 0.004 0.000 0.988 118 Q CA 1.679 57.478 55.803 -0.007 0.000 0.883 118 Q CB -0.287 28.494 28.738 0.071 0.000 0.911 118 Q HN 0.651 nan 8.270 nan 0.000 0.430 119 R N 0.344 120.836 120.500 -0.014 0.000 2.080 119 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 119 R C 2.044 178.318 176.300 -0.044 0.000 1.137 119 R CA 1.752 57.833 56.100 -0.031 0.000 0.943 119 R CB -0.167 30.115 30.300 -0.030 0.000 0.846 119 R HN 0.154 nan 8.270 nan 0.000 0.431 120 V N 1.100 120.997 119.914 -0.029 0.000 2.323 120 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 120 V C 2.556 178.638 176.094 -0.019 0.000 1.041 120 V CA 1.695 63.982 62.300 -0.021 0.000 1.025 120 V CB -0.852 30.975 31.823 0.006 0.000 0.656 120 V HN 0.549 nan 8.190 nan 0.000 0.451 121 A N -0.001 122.806 122.820 -0.021 0.000 1.958 121 A HA -0.320 3.999 4.320 -0.000 0.000 0.221 121 A C 2.107 179.680 177.584 -0.019 0.000 1.178 121 A CA 2.320 54.342 52.037 -0.026 0.000 0.642 121 A CB -0.498 18.462 19.000 -0.065 0.000 0.816 121 A HN 0.689 nan 8.150 nan 0.000 0.453 122 E N -0.408 119.778 120.200 -0.024 0.000 2.005 122 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 122 E C 2.305 178.858 176.600 -0.079 0.000 1.010 122 E CA 1.452 57.830 56.400 -0.037 0.000 0.825 122 E CB -0.390 29.271 29.700 -0.066 0.000 0.769 122 E HN 0.759 nan 8.360 nan 0.000 0.456 123 Q N 0.532 120.237 119.800 -0.159 0.000 2.082 123 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 123 Q C 2.395 178.402 176.000 0.012 0.000 1.002 123 Q CA 1.679 57.327 55.803 -0.259 0.000 0.868 123 Q CB -0.478 28.107 28.738 -0.255 0.000 0.931 123 Q HN 0.378 nan 8.270 nan 0.000 0.414 124 I N 0.920 121.526 120.570 0.059 0.000 2.076 124 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 124 I C 1.956 178.157 176.117 0.140 0.000 1.059 124 I CA 1.437 62.817 61.300 0.134 0.000 1.317 124 I CB -0.406 37.663 38.000 0.115 0.000 1.037 124 I HN 0.239 nan 8.210 nan 0.000 0.398 125 E N 0.631 120.872 120.200 0.069 0.000 2.501 125 E HA -0.161 4.189 4.350 -0.000 0.000 0.203 125 E C 0.592 177.233 176.600 0.067 0.000 1.072 125 E CA 0.513 56.935 56.400 0.036 0.000 0.885 125 E CB -0.032 29.663 29.700 -0.007 0.000 0.813 125 E HN 0.435 nan 8.360 nan 0.000 0.556 126 R N 0.846 121.419 120.500 0.121 0.000 2.903 126 R HA 0.218 4.558 4.340 -0.000 0.000 0.363 126 R C -0.693 175.824 176.300 0.362 0.000 1.161 126 R CA -0.626 55.587 56.100 0.189 0.000 1.109 126 R CB 0.471 30.848 30.300 0.127 0.000 1.399 126 R HN -0.097 nan 8.270 nan 0.000 0.587 127 R N 0.493 121.152 120.500 0.265 0.000 2.670 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 127 R C -0.933 175.501 176.300 0.224 0.000 0.829 127 R CA 0.745 56.979 56.100 0.223 0.000 0.606 127 R CB -1.528 28.851 30.300 0.132 0.000 1.372 127 R HN 0.203 nan 8.270 nan 0.000 0.525 128 F N -0.404 119.579 119.950 0.055 0.000 2.575 128 F HA 0.637 5.164 4.527 -0.000 0.000 0.330 128 F C 0.674 176.494 175.800 0.034 0.000 1.056 128 F CA -1.288 56.736 58.000 0.039 0.000 0.964 128 F CB 1.280 40.301 39.000 0.035 0.000 1.258 128 F HN 0.258 nan 8.300 nan 0.000 0.484 129 A N 1.797 124.685 122.820 0.112 0.000 2.473 129 A HA 0.344 4.664 4.320 -0.000 0.000 0.282 129 A C 0.728 178.388 177.584 0.127 0.000 1.163 129 A CA -0.147 51.937 52.037 0.078 0.000 0.827 129 A CB -0.510 18.513 19.000 0.038 0.000 1.098 129 A HN 0.674 nan 8.150 nan 0.000 0.515 130 V N 3.586 123.561 119.914 0.101 0.000 2.453 130 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 130 V C 2.598 178.737 176.094 0.075 0.000 1.048 130 V CA 2.185 64.542 62.300 0.095 0.000 1.049 130 V CB -0.872 31.000 31.823 0.081 0.000 0.672 130 V HN 0.950 nan 8.190 nan 0.000 0.457 131 R N 0.571 121.108 120.500 0.062 0.000 2.081 131 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 131 R C 2.442 178.775 176.300 0.056 0.000 1.131 131 R CA 1.685 57.819 56.100 0.055 0.000 0.960 131 R CB -0.494 29.833 30.300 0.045 0.000 0.856 131 R HN 0.490 nan 8.270 nan 0.000 0.436 132 R N -0.313 120.224 120.500 0.062 0.000 2.055 132 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 132 R C 2.010 178.355 176.300 0.074 0.000 1.143 132 R CA 1.441 57.581 56.100 0.066 0.000 0.945 132 R CB -0.611 29.734 30.300 0.076 0.000 0.841 132 R HN 0.235 nan 8.270 nan 0.000 0.429 133 A N 2.156 125.037 122.820 0.101 0.000 1.923 133 A HA -0.259 4.061 4.320 -0.000 0.000 0.222 133 A C 2.148 179.763 177.584 0.051 0.000 1.258 133 A CA 2.214 54.304 52.037 0.089 0.000 0.670 133 A CB -0.744 18.318 19.000 0.104 0.000 0.834 133 A HN 0.408 nan 8.150 nan 0.000 0.470 134 I N -0.868 119.730 120.570 0.046 0.000 2.110 134 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 134 I C 2.215 178.338 176.117 0.010 0.000 1.068 134 I CA 1.461 62.775 61.300 0.024 0.000 1.333 134 I CB -1.522 36.490 38.000 0.020 0.000 1.054 134 I HN 0.226 nan 8.210 nan 0.000 0.402 135 K N 0.732 121.142 120.400 0.016 0.000 2.362 135 K HA -0.223 4.097 4.320 -0.000 0.000 0.202 135 K C 2.015 178.625 176.600 0.016 0.000 1.045 135 K CA 1.183 57.477 56.287 0.012 0.000 0.936 135 K CB -0.103 32.412 32.500 0.025 0.000 0.747 135 K HN 0.516 nan 8.250 nan 0.000 0.467 136 Q N -0.853 118.962 119.800 0.024 0.000 2.178 136 Q HA 0.075 4.415 4.340 -0.000 0.000 0.195 136 Q C 1.745 177.755 176.000 0.016 0.000 0.960 136 Q CA 0.736 56.554 55.803 0.026 0.000 0.843 136 Q CB 0.059 28.822 28.738 0.041 0.000 0.927 136 Q HN 0.225 nan 8.270 nan 0.000 0.487 137 A N -0.090 122.738 122.820 0.013 0.000 2.172 137 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 137 A C 1.816 179.404 177.584 0.006 0.000 1.154 137 A CA 0.986 53.027 52.037 0.007 0.000 0.701 137 A CB -0.086 18.917 19.000 0.005 0.000 0.789 137 A HN 0.297 nan 8.150 nan 0.000 0.465 138 V N -1.013 118.902 119.914 0.002 0.000 2.949 138 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 138 V C 2.107 178.202 176.094 0.002 0.000 1.086 138 V CA 1.526 63.823 62.300 -0.004 0.000 1.097 138 V CB -0.069 31.737 31.823 -0.029 0.000 0.762 138 V HN 0.604 nan 8.190 nan 0.000 0.470 139 Q N 0.374 120.177 119.800 0.005 0.000 2.329 139 Q HA 0.050 4.390 4.340 -0.000 0.000 0.208 139 Q C 1.719 177.725 176.000 0.010 0.000 0.934 139 Q CA 0.828 56.637 55.803 0.009 0.000 0.951 139 Q CB -0.176 28.569 28.738 0.012 0.000 1.017 139 Q HN 0.586 nan 8.270 nan 0.000 0.490 140 R N -1.971 118.535 120.500 0.010 0.000 2.107 140 R HA 0.109 4.449 4.340 -0.000 0.000 0.195 140 R C 1.462 177.768 176.300 0.010 0.000 1.214 140 R CA 0.915 57.020 56.100 0.009 0.000 1.129 140 R CB -0.067 30.236 30.300 0.006 0.000 1.045 140 R HN 0.183 nan 8.270 nan 0.000 0.489 141 V N 1.997 121.919 119.914 0.013 0.000 2.546 141 V HA -0.259 3.860 4.120 -0.000 0.000 0.254 141 V C 2.369 178.476 176.094 0.022 0.000 1.076 141 V CA 1.437 63.749 62.300 0.019 0.000 1.087 141 V CB -0.343 31.497 31.823 0.028 0.000 0.674 141 V HN 0.408 nan 8.190 nan 0.000 0.470 142 M N -0.922 118.690 119.600 0.020 0.000 2.325 142 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 142 M C 2.205 178.515 176.300 0.015 0.000 1.094 142 M CA 1.189 56.503 55.300 0.022 0.000 1.161 142 M CB -0.728 31.885 32.600 0.023 0.000 1.358 142 M HN 0.441 nan 8.290 nan 0.000 0.446 143 E N 0.899 121.107 120.200 0.012 0.000 2.097 143 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 143 E C 0.785 177.389 176.600 0.007 0.000 1.000 143 E CA 1.614 58.020 56.400 0.010 0.000 0.804 143 E CB 0.086 29.791 29.700 0.009 0.000 0.740 143 E HN 0.403 nan 8.360 nan 0.000 0.454 144 S N 0.069 115.773 115.700 0.006 0.000 3.324 144 S HA 0.345 4.815 4.470 -0.000 0.000 0.229 144 S C 0.346 174.946 174.600 0.000 0.000 1.417 144 S CA -0.061 58.140 58.200 0.002 0.000 1.211 144 S CB 0.020 63.221 63.200 0.002 0.000 1.157 144 S HN 0.466 nan 8.310 nan 0.000 0.491 145 G N 0.397 109.197 108.800 0.000 0.000 2.427 145 G HA2 0.262 4.222 3.960 -0.000 0.000 0.189 145 G HA3 0.262 4.222 3.960 -0.000 0.000 0.189 145 G C -0.084 174.810 174.900 -0.009 0.000 0.418 145 G CA -0.252 44.846 45.100 -0.005 0.000 0.950 145 G HN 1.718 nan 8.290 nan 0.000 0.372 146 A N 3.541 126.358 122.820 -0.004 0.000 2.547 146 A HA 0.817 5.137 4.320 -0.000 0.000 0.297 146 A C 0.899 178.484 177.584 0.000 0.000 1.056 146 A CA -0.081 51.952 52.037 -0.006 0.000 0.688 146 A CB 1.116 20.130 19.000 0.023 0.000 1.282 146 A HN 0.449 nan 8.150 nan 0.000 0.400 147 K N 0.620 120.987 120.400 -0.056 0.000 2.097 147 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 147 K C 0.928 177.670 176.600 0.237 0.000 1.049 147 K CA 1.555 57.828 56.287 -0.024 0.000 0.933 147 K CB 0.025 32.219 32.500 -0.509 0.000 0.717 147 K HN 1.060 nan 8.250 nan 0.000 0.442 148 G N -0.770 108.197 108.800 0.278 0.000 2.632 148 G HA2 0.578 4.538 3.960 -0.000 0.000 0.292 148 G HA3 0.578 4.538 3.960 -0.000 0.000 0.292 148 G C -1.902 173.111 174.900 0.189 0.000 1.465 148 G CA -0.185 45.073 45.100 0.263 0.000 0.824 148 G HN 0.199 nan 8.290 nan 0.000 0.509 149 A N 0.584 123.465 122.820 0.101 0.000 2.488 149 A HA 0.900 5.220 4.320 -0.000 0.000 0.298 149 A C -0.866 176.718 177.584 -0.001 0.000 1.044 149 A CA -0.667 51.415 52.037 0.075 0.000 0.693 149 A CB 2.197 21.229 19.000 0.052 0.000 1.272 149 A HN 0.949 nan 8.150 nan 0.000 0.402 150 K N 1.585 121.999 120.400 0.022 0.000 2.525 150 K HA 0.726 5.046 4.320 -0.000 0.000 0.254 150 K C -1.986 174.618 176.600 0.008 0.000 0.934 150 K CA -0.430 55.790 56.287 -0.111 0.000 0.802 150 K CB 2.300 34.641 32.500 -0.264 0.000 1.295 150 K HN 0.605 nan 8.250 nan 0.000 0.433 151 V N 4.742 124.596 119.914 -0.101 0.000 3.049 151 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 151 V C -0.889 175.173 176.094 -0.053 0.000 1.148 151 V CA -0.824 61.486 62.300 0.018 0.000 0.990 151 V CB 2.059 33.899 31.823 0.029 0.000 1.039 151 V HN 0.799 nan 8.190 nan 0.000 0.430 152 I N 0.620 121.230 120.570 0.067 0.000 2.752 152 I HA 0.823 4.993 4.170 -0.000 0.000 0.295 152 I C -1.332 174.864 176.117 0.133 0.000 1.219 152 I CA -0.975 60.374 61.300 0.081 0.000 1.030 152 I CB 2.165 40.228 38.000 0.105 0.000 1.259 152 I HN 0.268 nan 8.210 nan 0.000 0.423 153 V N 3.142 123.130 119.914 0.123 0.000 2.667 153 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 153 V C 0.752 176.924 176.094 0.129 0.000 1.048 153 V CA -0.120 62.257 62.300 0.129 0.000 0.928 153 V CB 1.838 33.726 31.823 0.108 0.000 1.004 153 V HN 1.074 nan 8.190 nan 0.000 0.444 154 S N 3.480 119.260 115.700 0.135 0.000 2.121 154 S HA 0.456 4.926 4.470 -0.000 0.000 0.211 154 S C 0.688 175.346 174.600 0.097 0.000 1.316 154 S CA 0.204 58.474 58.200 0.117 0.000 1.061 154 S CB -0.168 63.108 63.200 0.125 0.000 0.831 154 S HN 1.128 nan 8.310 nan 0.000 0.419 155 G N -1.762 107.092 108.800 0.091 0.000 2.522 155 G HA2 0.505 4.465 3.960 -0.000 0.000 0.304 155 G HA3 0.505 4.465 3.960 -0.000 0.000 0.304 155 G C -0.231 174.718 174.900 0.082 0.000 1.210 155 G CA -0.947 44.197 45.100 0.073 0.000 0.960 155 G HN 0.673 nan 8.290 nan 0.000 0.497 156 R N -1.524 118.998 120.500 0.037 0.000 3.872 156 R HA -0.158 4.182 4.340 -0.000 0.000 0.341 156 R C 0.160 176.372 176.300 -0.147 0.000 1.172 156 R CA 0.407 56.494 56.100 -0.022 0.000 0.901 156 R CB -2.103 28.261 30.300 0.106 0.000 1.422 156 R HN 0.569 nan 8.270 nan 0.000 0.523 157 I N 1.631 122.162 120.570 -0.064 0.000 2.907 157 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 157 I C 1.514 177.531 176.117 -0.168 0.000 1.189 157 I CA 1.811 63.071 61.300 -0.067 0.000 1.376 157 I CB -0.034 37.964 38.000 -0.003 0.000 1.420 157 I HN 0.537 nan 8.210 nan 0.000 0.544 158 G N 4.419 113.048 108.800 -0.284 0.000 2.165 158 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.226 158 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.226 158 G C 0.931 175.542 174.900 -0.482 0.000 1.035 158 G CA 0.026 44.953 45.100 -0.287 0.000 0.744 158 G HN 1.379 nan 8.290 nan 0.000 0.501 159 G N -0.869 107.268 108.800 -1.104 0.000 2.205 159 G HA2 0.069 4.029 3.960 -0.000 0.000 0.269 159 G HA3 0.069 4.029 3.960 -0.000 0.000 0.269 159 G C 1.255 175.948 174.900 -0.344 0.000 0.977 159 G CA 1.473 46.001 45.100 -0.953 0.000 0.652 159 G HN 2.441 nan 8.290 nan 0.000 0.539 160 A N -0.126 122.537 122.820 -0.261 0.000 2.587 160 A HA 0.431 4.751 4.320 -0.000 0.000 0.233 160 A C 1.298 178.834 177.584 -0.080 0.000 1.049 160 A CA 1.632 53.594 52.037 -0.125 0.000 0.754 160 A CB 0.182 19.126 19.000 -0.095 0.000 0.977 160 A HN 0.716 nan 8.150 nan 0.000 0.509 161 E N 0.754 120.930 120.200 -0.040 0.000 2.072 161 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 161 E C 1.047 177.642 176.600 -0.009 0.000 0.985 161 E CA 1.461 57.853 56.400 -0.013 0.000 0.801 161 E CB -0.006 29.691 29.700 -0.005 0.000 0.750 161 E HN 0.677 nan 8.360 nan 0.000 0.452 162 Q N 0.824 120.615 119.800 -0.015 0.000 2.513 162 Q HA 0.312 4.652 4.340 -0.000 0.000 0.227 162 Q C -1.243 174.752 176.000 -0.007 0.000 1.257 162 Q CA 0.052 55.850 55.803 -0.008 0.000 0.915 162 Q CB -0.049 28.683 28.738 -0.009 0.000 1.507 162 Q HN 0.289 nan 8.270 nan 0.000 0.543 163 A N 4.574 127.396 122.820 0.003 0.000 2.520 163 A HA 0.322 4.642 4.320 -0.000 0.000 0.245 163 A C 0.084 177.677 177.584 0.016 0.000 1.072 163 A CA 0.155 52.200 52.037 0.013 0.000 0.761 163 A CB 0.293 19.311 19.000 0.030 0.000 1.004 163 A HN 0.870 nan 8.150 nan 0.000 0.499 164 R N 0.231 120.743 120.500 0.020 0.000 3.096 164 R HA 0.798 5.138 4.340 -0.000 0.000 0.138 164 R C -0.686 175.640 176.300 0.044 0.000 1.088 164 R CA -0.272 55.844 56.100 0.026 0.000 0.652 164 R CB 0.727 31.039 30.300 0.020 0.000 1.179 164 R HN 0.656 nan 8.270 nan 0.000 0.404 165 T N 0.518 115.105 114.554 0.056 0.000 3.579 165 T HA 0.169 4.519 4.350 -0.000 0.000 0.360 165 T C -2.028 172.738 174.700 0.109 0.000 1.285 165 T CA -0.555 61.596 62.100 0.084 0.000 1.127 165 T CB 1.404 70.323 68.868 0.085 0.000 1.244 165 T HN 0.307 nan 8.240 nan 0.000 0.476 166 E N 3.630 123.905 120.200 0.125 0.000 2.073 166 E HA 0.466 4.816 4.350 -0.000 0.000 0.269 166 E C -1.176 175.541 176.600 0.195 0.000 0.917 166 E CA -0.526 55.962 56.400 0.147 0.000 0.757 166 E CB 0.494 30.256 29.700 0.105 0.000 1.111 166 E HN 0.595 nan 8.360 nan 0.000 0.410 167 W N 4.026 125.335 121.300 0.015 0.000 2.253 167 W HA 0.635 5.295 4.660 -0.000 0.000 0.348 167 W C -0.747 175.777 176.519 0.008 0.000 1.229 167 W CA -0.016 57.332 57.345 0.005 0.000 1.335 167 W CB 0.950 30.402 29.460 -0.014 0.000 1.165 167 W HN 0.559 nan 8.180 nan 0.000 0.631 168 A N 2.648 125.079 122.820 -0.648 0.000 2.581 168 A HA 0.639 4.959 4.320 -0.000 0.000 0.309 168 A C -1.470 175.664 177.584 -0.749 0.000 1.022 168 A CA -0.182 51.521 52.037 -0.557 0.000 0.833 168 A CB -0.118 18.782 19.000 -0.166 0.000 1.208 168 A HN 1.882 nan 8.150 nan 0.000 0.388 169 A N 1.268 123.696 122.820 -0.653 0.000 2.581 169 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 169 A C -1.042 176.405 177.584 -0.229 0.000 1.035 169 A CA 0.282 52.058 52.037 -0.435 0.000 0.684 169 A CB 0.997 19.656 19.000 -0.569 0.000 1.282 169 A HN 1.646 nan 8.150 nan 0.000 0.417 170 Q N 0.264 119.996 119.800 -0.114 0.000 2.605 170 Q HA 0.629 4.969 4.340 -0.000 0.000 0.296 170 Q C 0.406 176.406 176.000 0.001 0.000 1.056 170 Q CA 0.167 55.948 55.803 -0.036 0.000 0.778 170 Q CB 2.100 30.830 28.738 -0.013 0.000 1.497 170 Q HN 2.849 nan 8.270 nan 0.000 0.443 171 G N 1.072 109.890 108.800 0.031 0.000 2.697 171 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.240 171 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.240 171 G C -1.009 173.931 174.900 0.067 0.000 1.346 171 G CA -0.250 44.890 45.100 0.067 0.000 0.887 171 G HN 0.601 nan 8.290 nan 0.000 0.569 172 R N -1.047 119.528 120.500 0.125 0.000 2.474 172 R HA 0.576 4.916 4.340 -0.000 0.000 0.295 172 R C -0.632 175.608 176.300 -0.100 0.000 0.980 172 R CA -0.574 55.545 56.100 0.031 0.000 0.934 172 R CB 1.904 32.247 30.300 0.071 0.000 1.101 172 R HN 0.557 nan 8.270 nan 0.000 0.469 173 V N 3.514 123.277 119.914 -0.252 0.000 2.666 173 V HA 0.148 4.268 4.120 -0.000 0.000 0.261 173 V C -2.224 173.675 176.094 -0.325 0.000 0.892 173 V CA -1.177 60.937 62.300 -0.311 0.000 0.937 173 V CB 1.220 32.968 31.823 -0.124 0.000 1.063 173 V HN 0.749 nan 8.190 nan 0.000 0.494 174 P HA 0.298 nan 4.420 nan 0.000 0.273 174 P C 0.725 177.945 177.300 -0.133 0.000 1.428 174 P CA -0.071 62.871 63.100 -0.263 0.000 0.995 174 P CB 1.176 32.720 31.700 -0.261 0.000 1.286 175 L N 1.748 122.920 121.223 -0.085 0.000 2.465 175 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 175 L C 1.895 178.879 176.870 0.191 0.000 1.145 175 L CA 0.842 55.704 54.840 0.036 0.000 0.834 175 L CB -0.939 41.103 42.059 -0.028 0.000 0.944 175 L HN 0.505 nan 8.230 nan 0.000 0.451 176 H N -1.240 117.860 119.070 0.050 0.000 2.551 176 H HA 0.139 4.695 4.556 -0.000 0.000 0.271 176 H C 0.098 175.550 175.328 0.206 0.000 0.984 176 H CA -0.417 55.697 56.048 0.110 0.000 1.164 176 H CB 0.516 30.293 29.762 0.025 0.000 1.437 176 H HN 0.147 nan 8.280 nan 0.000 0.550 177 T N 1.832 116.541 114.554 0.259 0.000 2.795 177 T HA 0.077 4.427 4.350 -0.000 0.000 0.282 177 T C 1.200 175.983 174.700 0.138 0.000 0.980 177 T CA -0.582 61.617 62.100 0.164 0.000 1.012 177 T CB 1.872 70.794 68.868 0.091 0.000 0.936 177 T HN 0.098 nan 8.240 nan 0.000 0.457 178 L N 2.564 123.806 121.223 0.032 0.000 2.095 178 L HA 0.044 4.384 4.340 -0.000 0.000 0.204 178 L C 2.157 179.016 176.870 -0.019 0.000 1.080 178 L CA 1.565 56.341 54.840 -0.107 0.000 0.759 178 L CB -0.884 41.054 42.059 -0.202 0.000 0.914 178 L HN 0.709 nan 8.230 nan 0.000 0.439 179 R N 0.224 120.741 120.500 0.029 0.000 4.624 179 R HA 0.277 4.617 4.340 -0.000 0.000 0.214 179 R C 0.978 177.361 176.300 0.139 0.000 2.026 179 R CA 0.580 56.717 56.100 0.062 0.000 1.676 179 R CB -0.286 30.049 30.300 0.058 0.000 1.291 179 R HN 0.139 nan 8.270 nan 0.000 0.739 180 A N 1.653 124.572 122.820 0.164 0.000 1.969 180 A HA 0.010 4.330 4.320 -0.000 0.000 0.205 180 A C 0.645 178.397 177.584 0.280 0.000 1.364 180 A CA 0.334 52.565 52.037 0.324 0.000 0.756 180 A CB -0.013 19.149 19.000 0.270 0.000 0.988 180 A HN 0.675 nan 8.150 nan 0.000 0.490 181 N N -0.746 118.056 118.700 0.170 0.000 2.568 181 N HA -0.142 4.598 4.740 -0.000 0.000 0.277 181 N C -1.019 174.597 175.510 0.177 0.000 1.200 181 N CA 0.616 53.741 53.050 0.125 0.000 0.702 181 N CB -1.605 36.926 38.487 0.074 0.000 0.889 181 N HN 0.428 nan 8.380 nan 0.000 0.546 182 I N 1.104 121.789 120.570 0.191 0.000 2.411 182 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 182 I C 0.194 176.403 176.117 0.154 0.000 1.012 182 I CA -0.989 60.447 61.300 0.227 0.000 1.119 182 I CB 1.224 39.397 38.000 0.289 0.000 1.261 182 I HN 0.336 nan 8.210 nan 0.000 0.448 183 D N 5.441 125.917 120.400 0.126 0.000 2.450 183 D HA -0.062 4.578 4.640 -0.000 0.000 0.247 183 D C -1.145 175.207 176.300 0.086 0.000 1.162 183 D CA 0.729 54.782 54.000 0.088 0.000 0.879 183 D CB 0.494 41.331 40.800 0.061 0.000 1.163 183 D HN 0.313 nan 8.370 nan 0.000 0.472 184 Y N 2.470 122.719 120.300 -0.084 0.000 2.341 184 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 184 Y C -0.233 175.626 175.900 -0.068 0.000 0.965 184 Y CA -0.753 57.235 58.100 -0.187 0.000 1.108 184 Y CB 1.609 39.919 38.460 -0.251 0.000 1.180 184 Y HN 0.329 nan 8.280 nan 0.000 0.458 185 G N 4.638 112.974 108.800 -0.774 0.000 2.563 185 G HA2 0.536 4.496 3.960 -0.000 0.000 0.302 185 G HA3 0.536 4.496 3.960 -0.000 0.000 0.302 185 G C -2.509 172.050 174.900 -0.568 0.000 1.301 185 G CA -0.744 44.016 45.100 -0.566 0.000 0.965 185 G HN 0.576 nan 8.290 nan 0.000 0.480 186 F N 1.816 121.481 119.950 -0.476 0.000 2.671 186 F HA 0.749 5.276 4.527 -0.000 0.000 0.332 186 F C -0.326 175.388 175.800 -0.142 0.000 1.189 186 F CA -1.189 56.643 58.000 -0.280 0.000 0.988 186 F CB 1.306 40.169 39.000 -0.228 0.000 1.258 186 F HN 0.756 nan 8.300 nan 0.000 0.471 187 A N 5.854 128.301 122.820 -0.622 0.000 2.330 187 A HA 0.806 5.126 4.320 -0.000 0.000 0.329 187 A C -0.943 176.235 177.584 -0.677 0.000 1.135 187 A CA -0.694 50.966 52.037 -0.629 0.000 0.817 187 A CB 1.098 19.927 19.000 -0.284 0.000 1.269 187 A HN 0.745 nan 8.150 nan 0.000 0.469 188 L N 0.174 121.087 121.223 -0.518 0.000 2.826 188 L HA 0.868 5.208 4.340 -0.000 0.000 0.160 188 L C 0.706 177.491 176.870 -0.142 0.000 1.810 188 L CA 0.578 55.244 54.840 -0.291 0.000 2.452 188 L CB -0.259 41.660 42.059 -0.233 0.000 2.919 188 L HN 1.265 nan 8.230 nan 0.000 0.622 189 A N -0.139 122.621 122.820 -0.100 0.000 2.538 189 A HA 0.393 4.712 4.320 -0.000 0.000 0.306 189 A C -0.857 176.678 177.584 -0.082 0.000 0.999 189 A CA -0.670 51.323 52.037 -0.073 0.000 0.829 189 A CB 0.386 19.375 19.000 -0.019 0.000 1.143 189 A HN 0.642 nan 8.150 nan 0.000 0.378 190 R N 2.175 122.611 120.500 -0.107 0.000 2.886 190 R HA 0.344 4.684 4.340 -0.000 0.000 0.306 190 R C 0.585 176.780 176.300 -0.175 0.000 1.300 190 R CA 0.173 56.200 56.100 -0.121 0.000 1.441 190 R CB 0.437 30.681 30.300 -0.094 0.000 1.328 190 R HN 0.925 nan 8.270 nan 0.000 0.629 191 T N -2.071 112.306 114.554 -0.296 0.000 2.732 191 T HA 0.008 4.358 4.350 -0.000 0.000 0.365 191 T C 1.390 175.850 174.700 -0.400 0.000 1.077 191 T CA 0.477 62.311 62.100 -0.444 0.000 1.044 191 T CB 0.540 68.815 68.868 -0.988 0.000 1.220 191 T HN 0.130 nan 8.240 nan 0.000 0.517 192 T N 0.454 114.774 114.554 -0.392 0.000 2.852 192 T HA 0.005 4.355 4.350 -0.000 0.000 0.256 192 T C 1.718 176.333 174.700 -0.141 0.000 1.038 192 T CA 1.479 63.470 62.100 -0.181 0.000 1.141 192 T CB -0.675 68.160 68.868 -0.056 0.000 0.869 192 T HN 0.815 nan 8.240 nan 0.000 0.439 193 Y N 1.961 122.271 120.300 0.016 0.000 2.569 193 Y HA 0.385 4.935 4.550 -0.000 0.000 0.293 193 Y C 1.004 176.914 175.900 0.017 0.000 1.144 193 Y CA -0.297 57.813 58.100 0.017 0.000 1.321 193 Y CB -0.892 37.580 38.460 0.019 0.000 0.982 193 Y HN 0.337 nan 8.280 nan 0.000 0.558 194 G N -0.932 107.817 108.800 -0.085 0.000 2.369 194 G HA2 0.202 4.162 3.960 -0.000 0.000 0.295 194 G HA3 0.202 4.162 3.960 -0.000 0.000 0.295 194 G C -1.525 173.354 174.900 -0.035 0.000 1.298 194 G CA -0.659 44.453 45.100 0.020 0.000 0.940 194 G HN 0.194 nan 8.290 nan 0.000 0.536 195 V N 0.821 120.754 119.914 0.032 0.000 3.083 195 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 195 V C 0.604 176.759 176.094 0.102 0.000 1.077 195 V CA -0.433 61.888 62.300 0.035 0.000 1.073 195 V CB 1.399 33.245 31.823 0.039 0.000 1.081 195 V HN 0.744 nan 8.190 nan 0.000 0.474 196 L N 0.415 121.696 121.223 0.097 0.000 2.218 196 L HA 0.915 5.255 4.340 -0.000 0.000 0.243 196 L C 0.012 176.975 176.870 0.155 0.000 1.132 196 L CA -0.201 54.719 54.840 0.134 0.000 1.052 196 L CB 1.860 44.003 42.059 0.139 0.000 1.599 196 L HN 0.815 nan 8.230 nan 0.000 0.468 197 G N 0.059 108.971 108.800 0.186 0.000 2.635 197 G HA2 0.544 4.504 3.960 -0.000 0.000 0.295 197 G HA3 0.544 4.504 3.960 -0.000 0.000 0.295 197 G C -1.826 173.247 174.900 0.288 0.000 1.359 197 G CA -0.243 45.053 45.100 0.326 0.000 1.232 197 G HN 0.230 nan 8.290 nan 0.000 0.597 198 V N 0.755 120.849 119.914 0.301 0.000 2.555 198 V HA 0.709 4.829 4.120 -0.000 0.000 0.302 198 V C -0.183 176.107 176.094 0.327 0.000 1.038 198 V CA -1.106 61.328 62.300 0.224 0.000 0.887 198 V CB 1.804 33.675 31.823 0.081 0.000 0.991 198 V HN 0.686 nan 8.190 nan 0.000 0.434 199 K N 2.518 123.085 120.400 0.278 0.000 2.426 199 K HA 0.826 5.146 4.320 -0.000 0.000 0.254 199 K C -0.787 175.997 176.600 0.306 0.000 0.936 199 K CA -0.388 56.099 56.287 0.334 0.000 0.801 199 K CB 2.435 35.265 32.500 0.549 0.000 1.139 199 K HN 0.928 nan 8.250 nan 0.000 0.424 200 A N 3.013 125.906 122.820 0.122 0.000 2.331 200 A HA 0.672 4.992 4.320 -0.000 0.000 0.320 200 A C -1.627 176.034 177.584 0.128 0.000 1.138 200 A CA -0.577 51.553 52.037 0.154 0.000 0.790 200 A CB 0.460 19.473 19.000 0.022 0.000 1.206 200 A HN 0.619 nan 8.150 nan 0.000 0.470 201 Y N 2.751 123.127 120.300 0.127 0.000 2.338 201 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 201 Y C -0.261 175.704 175.900 0.109 0.000 0.968 201 Y CA -1.224 56.967 58.100 0.152 0.000 1.123 201 Y CB 1.719 40.249 38.460 0.117 0.000 1.165 201 Y HN 0.449 nan 8.280 nan 0.000 0.452 202 I N 4.648 125.364 120.570 0.242 0.000 2.420 202 I HA 0.159 4.329 4.170 -0.000 0.000 0.282 202 I C -0.625 175.645 176.117 0.256 0.000 1.019 202 I CA -0.943 60.475 61.300 0.196 0.000 1.130 202 I CB 0.724 38.794 38.000 0.117 0.000 1.262 202 I HN 0.407 nan 8.210 nan 0.000 0.454 203 F N 7.501 127.503 119.950 0.085 0.000 2.467 203 F HA 0.492 5.019 4.527 -0.000 0.000 0.362 203 F C -0.316 175.515 175.800 0.053 0.000 1.090 203 F CA -0.009 58.034 58.000 0.072 0.000 1.202 203 F CB 0.619 39.657 39.000 0.062 0.000 1.113 203 F HN 0.350 nan 8.300 nan 0.000 0.541 204 L N 3.349 124.432 121.223 -0.234 0.000 2.778 204 L HA 0.604 4.944 4.340 -0.000 0.000 0.246 204 L C 0.787 177.356 176.870 -0.502 0.000 1.820 204 L CA -1.261 53.394 54.840 -0.309 0.000 1.986 204 L CB -0.264 41.739 42.059 -0.093 0.000 2.298 204 L HN 0.597 nan 8.230 nan 0.000 0.580 205 G N 0.167 108.816 108.800 -0.251 0.000 2.287 205 G HA2 0.053 4.013 3.960 -0.000 0.000 0.235 205 G HA3 0.053 4.013 3.960 -0.000 0.000 0.235 205 G C -0.143 174.649 174.900 -0.179 0.000 1.258 205 G CA 0.123 45.102 45.100 -0.200 0.000 0.884 205 G HN 0.634 nan 8.290 nan 0.000 0.518 206 E N 0.590 120.708 120.200 -0.137 0.000 3.388 206 E HA 0.096 4.446 4.350 -0.000 0.000 0.402 206 E C 1.073 177.695 176.600 0.037 0.000 0.387 206 E CA -0.476 55.931 56.400 0.011 0.000 2.276 206 E CB 0.209 29.961 29.700 0.087 0.000 2.207 206 E HN 0.211 nan 8.360 nan 0.000 0.469 207 V N 1.040 120.983 119.914 0.049 0.000 5.242 207 V HA -0.128 3.992 4.120 -0.000 0.000 0.157 207 V C 0.551 176.659 176.094 0.023 0.000 0.770 207 V CA 1.773 64.096 62.300 0.037 0.000 0.637 207 V CB -2.918 28.922 31.823 0.028 0.000 0.272 207 V HN 0.437 nan 8.190 nan 0.000 0.311 208 I N 0.000 120.586 120.570 0.026 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