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 2wdm_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 -0.293 118.388 118.700 -0.032 0.000 2.648 3 N HA -0.031 4.709 4.740 0.000 0.000 0.373 3 N C -0.082 175.402 175.510 -0.045 0.000 0.821 3 N CA -0.126 52.902 53.050 -0.037 0.000 1.805 3 N CB -0.171 38.297 38.487 -0.033 0.000 0.793 3 N HN 0.622 nan 8.380 nan 0.000 1.770 4 K N 2.646 123.022 120.400 -0.040 0.000 4.863 4 K HA -0.160 4.160 4.320 0.000 0.000 0.277 4 K C 0.093 176.653 176.600 -0.066 0.000 0.662 4 K CA 0.451 56.710 56.287 -0.047 0.000 0.717 4 K CB -1.494 30.984 32.500 -0.036 0.000 2.144 4 K HN 0.466 nan 8.250 nan 0.000 0.366 5 I N -1.946 118.567 120.570 -0.094 0.000 3.003 5 I HA -0.072 4.099 4.170 0.000 0.000 0.294 5 I C 1.104 177.193 176.117 -0.046 0.000 1.237 5 I CA -0.082 61.171 61.300 -0.078 0.000 1.417 5 I CB 0.129 38.075 38.000 -0.091 0.000 1.340 5 I HN 0.343 nan 8.210 nan 0.000 0.594 6 H N 6.313 125.296 119.070 -0.145 0.000 3.177 6 H HA -0.050 4.506 4.556 0.000 0.000 0.313 6 H C -1.458 173.795 175.328 -0.125 0.000 0.983 6 H CA -0.605 55.329 56.048 -0.190 0.000 1.358 6 H CB 0.817 30.502 29.762 -0.128 0.000 1.294 6 H HN 0.579 nan 8.280 nan 0.000 0.587 7 P HA -0.091 nan 4.420 nan 0.000 0.231 7 P C 1.092 178.291 177.300 -0.169 0.000 1.168 7 P CA 0.533 63.575 63.100 -0.096 0.000 0.779 7 P CB 0.515 32.158 31.700 -0.095 0.000 0.844 8 I N 0.628 120.829 120.570 -0.614 0.000 2.368 8 I HA 0.028 4.198 4.170 0.000 0.000 0.238 8 I C 2.721 178.652 176.117 -0.310 0.000 1.076 8 I CA 1.590 62.594 61.300 -0.493 0.000 1.397 8 I CB -2.227 35.367 38.000 -0.676 0.000 1.141 8 I HN -0.020 nan 8.210 nan 0.000 0.430 9 G N 0.479 109.088 108.800 -0.318 0.000 2.516 9 G HA2 -0.307 3.654 3.960 0.000 0.000 0.221 9 G HA3 -0.307 3.654 3.960 0.000 0.000 0.221 9 G C 1.622 176.519 174.900 -0.006 0.000 1.107 9 G CA 0.380 45.414 45.100 -0.109 0.000 0.747 9 G HN 0.256 nan 8.290 nan 0.000 0.567 10 F N 1.778 121.643 119.950 -0.142 0.000 2.098 10 F HA 0.084 4.611 4.527 0.000 0.000 0.294 10 F C 2.621 178.379 175.800 -0.070 0.000 1.107 10 F CA 0.972 58.923 58.000 -0.082 0.000 1.234 10 F CB -0.158 38.807 39.000 -0.058 0.000 1.002 10 F HN -0.048 nan 8.300 nan 0.000 0.472 11 R N 0.781 121.187 120.500 -0.157 0.000 2.062 11 R HA -0.107 4.233 4.340 0.000 0.000 0.229 11 R C 2.366 178.574 176.300 -0.154 0.000 1.128 11 R CA 0.957 56.921 56.100 -0.227 0.000 0.960 11 R CB -1.621 28.618 30.300 -0.101 0.000 0.855 11 R HN 0.387 nan 8.270 nan 0.000 0.432 12 L N 0.541 121.673 121.223 -0.151 0.000 2.403 12 L HA -0.355 3.985 4.340 0.000 0.000 0.237 12 L C 1.958 178.780 176.870 -0.080 0.000 1.138 12 L CA 2.878 57.583 54.840 -0.225 0.000 0.841 12 L CB -1.711 40.120 42.059 -0.379 0.000 0.979 12 L HN 0.407 nan 8.230 nan 0.000 0.435 13 G N -0.699 108.089 108.800 -0.020 0.000 2.476 13 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 13 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 13 G C 1.522 176.528 174.900 0.177 0.000 1.164 13 G CA 1.378 46.593 45.100 0.192 0.000 0.768 13 G HN 0.637 nan 8.290 nan 0.000 0.560 14 I N -0.918 119.681 120.570 0.048 0.000 3.716 14 I HA 0.049 4.220 4.170 0.000 0.000 0.229 14 I C 2.593 178.739 176.117 0.049 0.000 1.022 14 I CA 1.153 62.473 61.300 0.032 0.000 1.503 14 I CB -0.510 37.472 38.000 -0.029 0.000 1.378 14 I HN 0.173 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 -0.250 4.100 4.350 0.000 0.000 0.228 15 T C 0.886 175.621 174.700 0.058 0.000 1.459 15 T CA 1.211 63.327 62.100 0.027 0.000 1.258 15 T CB -0.503 68.372 68.868 0.011 0.000 0.865 15 T HN 0.273 nan 8.240 nan 0.000 0.390 16 R N 2.470 122.994 120.500 0.040 0.000 2.817 16 R HA 0.053 4.393 4.340 0.000 0.000 0.264 16 R C -1.055 175.343 176.300 0.164 0.000 1.009 16 R CA 0.467 56.604 56.100 0.062 0.000 1.133 16 R CB -0.129 30.168 30.300 -0.006 0.000 1.013 16 R HN 0.348 nan 8.270 nan 0.000 0.453 17 D N 1.391 121.915 120.400 0.207 0.000 2.342 17 D HA 0.189 4.829 4.640 0.000 0.000 0.243 17 D C -0.412 176.154 176.300 0.442 0.000 1.019 17 D CA -0.241 53.993 54.000 0.391 0.000 0.864 17 D CB 0.588 41.524 40.800 0.227 0.000 1.315 17 D HN 0.448 nan 8.370 nan 0.000 0.468 18 W N 1.404 122.694 121.300 -0.016 0.000 2.520 18 W HA -0.047 4.613 4.660 0.000 0.000 0.337 18 W C 1.291 177.804 176.519 -0.010 0.000 1.406 18 W CA -0.159 57.169 57.345 -0.028 0.000 1.318 18 W CB 0.449 29.863 29.460 -0.077 0.000 1.338 18 W HN 0.416 nan 8.180 nan 0.000 0.570 19 E N 2.586 122.894 120.200 0.180 0.000 2.441 19 E HA -0.037 4.313 4.350 0.000 0.000 0.210 19 E C 0.062 176.750 176.600 0.147 0.000 1.306 19 E CA 0.368 56.839 56.400 0.119 0.000 1.307 19 E CB -0.190 29.543 29.700 0.056 0.000 1.297 19 E HN 0.327 nan 8.360 nan 0.000 0.440 20 S N 0.516 116.332 115.700 0.193 0.000 3.255 20 S HA 0.011 4.481 4.470 0.000 0.000 0.125 20 S C -0.906 173.700 174.600 0.010 0.000 0.855 20 S CA -0.719 57.614 58.200 0.222 0.000 0.833 20 S CB -0.253 63.090 63.200 0.237 0.000 1.449 20 S HN 0.444 nan 8.310 nan 0.000 0.640 21 R N 2.351 122.890 120.500 0.066 0.000 2.221 21 R HA 0.742 5.082 4.340 0.000 0.000 0.327 21 R C -0.123 176.175 176.300 -0.004 0.000 1.033 21 R CA -0.419 55.600 56.100 -0.135 0.000 0.887 21 R CB 0.435 30.667 30.300 -0.113 0.000 1.057 21 R HN 0.492 nan 8.270 nan 0.000 0.455 22 W N 1.894 123.172 121.300 -0.038 0.000 2.799 22 W HA 0.299 4.959 4.660 0.000 0.000 0.416 22 W C -2.144 174.363 176.519 -0.021 0.000 1.108 22 W CA -1.263 56.061 57.345 -0.034 0.000 1.169 22 W CB 0.082 29.512 29.460 -0.049 0.000 1.471 22 W HN 0.444 nan 8.180 nan 0.000 0.586 23 Y N 1.339 121.805 120.300 0.277 0.000 2.650 23 Y HA 0.792 5.342 4.550 0.000 0.000 0.331 23 Y C -0.624 175.414 175.900 0.230 0.000 1.082 23 Y CA -0.707 57.464 58.100 0.117 0.000 1.171 23 Y CB 1.759 40.248 38.460 0.048 0.000 1.326 23 Y HN 0.928 nan 8.280 nan 0.000 0.513 24 A N 0.996 122.903 122.820 -1.522 0.000 2.606 24 A HA 0.516 4.836 4.320 0.000 0.000 0.303 24 A C -0.828 176.255 177.584 -0.836 0.000 0.981 24 A CA -0.325 51.191 52.037 -0.869 0.000 0.742 24 A CB -0.437 18.419 19.000 -0.239 0.000 1.229 24 A HN 1.369 nan 8.150 nan 0.000 0.401 25 G N 0.510 109.104 108.800 -0.344 0.000 2.563 25 G HA2 0.469 4.429 3.960 0.000 0.000 0.283 25 G HA3 0.469 4.429 3.960 0.000 0.000 0.283 25 G C 0.811 175.764 174.900 0.087 0.000 1.309 25 G CA 0.091 45.169 45.100 -0.037 0.000 1.022 25 G HN 1.252 nan 8.290 nan 0.000 0.501 26 K N -0.134 120.333 120.400 0.111 0.000 1.965 26 K HA -0.109 4.211 4.320 0.000 0.000 0.218 26 K C 2.049 178.719 176.600 0.117 0.000 1.048 26 K CA 1.428 57.780 56.287 0.108 0.000 0.960 26 K CB -0.422 32.122 32.500 0.074 0.000 0.732 26 K HN 0.341 nan 8.250 nan 0.000 0.444 27 K N 0.421 120.880 120.400 0.099 0.000 2.207 27 K HA -0.149 4.171 4.320 0.000 0.000 0.208 27 K C 0.550 177.255 176.600 0.175 0.000 1.046 27 K CA 1.346 57.702 56.287 0.114 0.000 0.929 27 K CB -0.127 32.423 32.500 0.083 0.000 0.720 27 K HN 0.315 nan 8.250 nan 0.000 0.463 28 Q N -1.160 118.740 119.800 0.165 0.000 2.401 28 Q HA 0.215 4.555 4.340 0.000 0.000 0.260 28 Q C -0.725 175.433 176.000 0.263 0.000 1.034 28 Q CA -0.050 55.879 55.803 0.210 0.000 0.737 28 Q CB 1.395 30.186 28.738 0.088 0.000 1.227 28 Q HN 0.373 nan 8.270 nan 0.000 0.488 29 Y N 1.999 122.386 120.300 0.145 0.000 2.675 29 Y HA -0.093 4.457 4.550 0.000 0.000 0.312 29 Y C 1.726 177.679 175.900 0.090 0.000 0.901 29 Y CA 0.254 58.452 58.100 0.163 0.000 0.958 29 Y CB 0.308 38.832 38.460 0.107 0.000 1.379 29 Y HN 0.517 nan 8.280 nan 0.000 0.544 30 R N 1.071 121.645 120.500 0.123 0.000 2.154 30 R HA -0.198 4.142 4.340 0.000 0.000 0.248 30 R C 1.402 177.577 176.300 -0.208 0.000 1.155 30 R CA 2.704 58.699 56.100 -0.174 0.000 0.979 30 R CB -0.477 29.570 30.300 -0.421 0.000 0.869 30 R HN 0.566 nan 8.270 nan 0.000 0.452 31 H N -0.564 118.594 119.070 0.146 0.000 2.418 31 H HA 0.052 4.608 4.556 0.000 0.000 0.300 31 H C 1.949 177.327 175.328 0.083 0.000 1.041 31 H CA 1.175 57.275 56.048 0.087 0.000 1.364 31 H CB -0.109 29.677 29.762 0.039 0.000 1.439 31 H HN 0.213 nan 8.280 nan 0.000 0.540 32 L N 0.960 122.306 121.223 0.206 0.000 2.549 32 L HA -0.131 4.209 4.340 0.000 0.000 0.230 32 L C 2.046 179.050 176.870 0.223 0.000 1.162 32 L CA 0.306 55.133 54.840 -0.022 0.000 0.834 32 L CB -0.073 41.767 42.059 -0.366 0.000 0.947 32 L HN 0.121 nan 8.230 nan 0.000 0.452 33 L N -0.720 120.727 121.223 0.373 0.000 2.435 33 L HA 0.042 4.383 4.340 0.000 0.000 0.195 33 L C 1.994 178.988 176.870 0.207 0.000 1.072 33 L CA 1.054 56.127 54.840 0.389 0.000 0.833 33 L CB -0.282 42.026 42.059 0.415 0.000 1.081 33 L HN 0.091 nan 8.230 nan 0.000 0.485 34 L N -0.412 120.894 121.223 0.139 0.000 2.079 34 L HA -0.232 4.108 4.340 0.000 0.000 0.210 34 L C 2.305 179.226 176.870 0.086 0.000 1.081 34 L CA 2.208 57.101 54.840 0.088 0.000 0.752 34 L CB -0.388 41.708 42.059 0.061 0.000 0.896 34 L HN 0.541 nan 8.230 nan 0.000 0.433 35 E N -0.218 120.036 120.200 0.090 0.000 2.047 35 E HA -0.282 4.068 4.350 0.000 0.000 0.191 35 E C 1.774 178.410 176.600 0.059 0.000 0.987 35 E CA 1.504 57.936 56.400 0.054 0.000 0.799 35 E CB -0.084 29.628 29.700 0.020 0.000 0.752 35 E HN 0.539 nan 8.360 nan 0.000 0.449 36 D N 0.014 120.474 120.400 0.100 0.000 2.190 36 D HA -0.175 4.465 4.640 0.000 0.000 0.200 36 D C 2.015 178.383 176.300 0.112 0.000 0.992 36 D CA 0.862 54.944 54.000 0.137 0.000 0.854 36 D CB -0.001 40.965 40.800 0.277 0.000 0.936 36 D HN 0.228 nan 8.370 nan 0.000 0.462 37 Q N 0.234 120.095 119.800 0.102 0.000 1.965 37 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 37 Q C 2.220 178.252 176.000 0.052 0.000 0.981 37 Q CA 1.008 56.856 55.803 0.075 0.000 0.834 37 Q CB -0.614 28.164 28.738 0.066 0.000 0.900 37 Q HN 0.520 nan 8.270 nan 0.000 0.426 38 R N 0.423 120.950 120.500 0.045 0.000 2.316 38 R HA -0.071 4.269 4.340 0.000 0.000 0.232 38 R C 2.111 178.429 176.300 0.029 0.000 1.137 38 R CA 1.021 57.140 56.100 0.032 0.000 1.012 38 R CB -0.685 29.632 30.300 0.028 0.000 0.859 38 R HN 0.238 nan 8.270 nan 0.000 0.474 39 I N 1.251 121.843 120.570 0.037 0.000 2.141 39 I HA -0.203 3.967 4.170 0.000 0.000 0.236 39 I C 2.572 178.708 176.117 0.033 0.000 1.071 39 I CA 1.406 62.726 61.300 0.033 0.000 1.345 39 I CB -0.225 37.801 38.000 0.042 0.000 1.066 39 I HN 0.146 nan 8.210 nan 0.000 0.406 40 R N 0.699 121.223 120.500 0.040 0.000 2.115 40 R HA -0.041 4.299 4.340 0.000 0.000 0.226 40 R C 2.357 178.670 176.300 0.022 0.000 1.100 40 R CA 1.068 57.187 56.100 0.032 0.000 0.980 40 R CB -0.617 29.705 30.300 0.037 0.000 0.875 40 R HN 0.450 nan 8.270 nan 0.000 0.445 41 G N 2.060 110.873 108.800 0.023 0.000 2.514 41 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 41 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 41 G C 1.332 176.238 174.900 0.009 0.000 1.198 41 G CA 0.814 45.922 45.100 0.013 0.000 0.780 41 G HN 0.211 nan 8.290 nan 0.000 0.565 42 L N 0.528 121.759 121.223 0.014 0.000 1.973 42 L HA 0.077 4.417 4.340 0.000 0.000 0.208 42 L C 2.825 179.706 176.870 0.017 0.000 1.073 42 L CA 1.489 56.337 54.840 0.013 0.000 0.746 42 L CB -0.726 41.341 42.059 0.014 0.000 0.891 42 L HN 0.259 nan 8.230 nan 0.000 0.433 43 L N -0.164 121.071 121.223 0.021 0.000 1.997 43 L HA -0.350 3.990 4.340 0.000 0.000 0.227 43 L C 2.509 179.398 176.870 0.032 0.000 1.087 43 L CA 2.211 57.067 54.840 0.026 0.000 0.797 43 L CB -0.963 41.113 42.059 0.028 0.000 0.902 43 L HN 0.391 nan 8.230 nan 0.000 0.441 44 E N -0.484 119.731 120.200 0.025 0.000 2.396 44 E HA -0.193 4.157 4.350 0.000 0.000 0.200 44 E C 1.807 178.426 176.600 0.032 0.000 1.023 44 E CA 0.689 57.106 56.400 0.027 0.000 0.857 44 E CB 0.060 29.760 29.700 -0.000 0.000 0.775 44 E HN 0.483 nan 8.360 nan 0.000 0.525 45 K N 0.914 121.329 120.400 0.025 0.000 2.074 45 K HA -0.022 4.298 4.320 0.000 0.000 0.214 45 K C 0.778 177.417 176.600 0.065 0.000 1.029 45 K CA 0.524 56.827 56.287 0.026 0.000 0.966 45 K CB -0.064 32.443 32.500 0.012 0.000 0.945 45 K HN -0.111 nan 8.250 nan 0.000 0.453 46 E N 1.360 121.588 120.200 0.046 0.000 2.860 46 E HA -0.008 4.342 4.350 0.000 0.000 0.318 46 E C -0.146 176.482 176.600 0.047 0.000 1.481 46 E CA 0.262 56.689 56.400 0.046 0.000 1.613 46 E CB -0.050 29.666 29.700 0.028 0.000 1.279 46 E HN 0.166 nan 8.360 nan 0.000 0.489 47 L N -0.757 120.509 121.223 0.071 0.000 4.914 47 L HA 0.076 4.416 4.340 0.000 0.000 0.494 47 L C 0.426 177.350 176.870 0.090 0.000 0.929 47 L CA 0.001 54.875 54.840 0.057 0.000 1.912 47 L CB -0.446 41.642 42.059 0.048 0.000 1.710 47 L HN 0.278 nan 8.230 nan 0.000 0.601 48 Y N 0.592 120.880 120.300 -0.018 0.000 2.224 48 Y HA -0.116 4.434 4.550 0.000 0.000 0.289 48 Y C 2.198 178.083 175.900 -0.025 0.000 1.146 48 Y CA 1.934 60.018 58.100 -0.027 0.000 1.182 48 Y CB -0.479 37.961 38.460 -0.033 0.000 0.983 48 Y HN 0.227 nan 8.280 nan 0.000 0.524 49 S N 0.860 116.436 115.700 -0.207 0.000 2.368 49 S HA -0.332 4.138 4.470 0.000 0.000 0.226 49 S C 2.326 176.791 174.600 -0.224 0.000 1.044 49 S CA 1.885 59.909 58.200 -0.294 0.000 1.062 49 S CB -1.132 61.986 63.200 -0.137 0.000 0.931 49 S HN 0.675 nan 8.310 nan 0.000 0.440 50 A N 0.470 123.224 122.820 -0.110 0.000 1.972 50 A HA 0.348 4.668 4.320 0.000 0.000 0.219 50 A C 1.608 179.151 177.584 -0.068 0.000 1.169 50 A CA 1.203 53.198 52.037 -0.070 0.000 0.635 50 A CB -1.090 17.896 19.000 -0.024 0.000 0.810 50 A HN 1.359 nan 8.150 nan 0.000 0.446 51 G N -0.084 108.680 108.800 -0.060 0.000 2.545 51 G HA2 -0.111 3.849 3.960 0.000 0.000 0.279 51 G HA3 -0.111 3.849 3.960 0.000 0.000 0.279 51 G C -0.053 174.865 174.900 0.029 0.000 1.131 51 G CA -0.074 45.020 45.100 -0.010 0.000 1.100 51 G HN 1.433 nan 8.290 nan 0.000 0.525 52 L N -1.566 119.686 121.223 0.048 0.000 2.540 52 L HA 0.578 4.918 4.340 0.000 0.000 0.276 52 L C 1.112 178.001 176.870 0.031 0.000 1.212 52 L CA 0.276 55.142 54.840 0.044 0.000 0.893 52 L CB 0.811 42.895 42.059 0.041 0.000 1.138 52 L HN 0.608 nan 8.230 nan 0.000 0.491 53 A N 4.040 126.878 122.820 0.029 0.000 2.574 53 A HA 0.473 4.793 4.320 0.000 0.000 0.283 53 A C 0.478 178.047 177.584 -0.026 0.000 1.270 53 A CA -0.319 51.724 52.037 0.010 0.000 0.945 53 A CB -0.039 18.978 19.000 0.028 0.000 1.127 53 A HN 0.941 nan 8.150 nan 0.000 0.522 54 R N -2.606 117.850 120.500 -0.072 0.000 3.343 54 R HA 0.306 4.646 4.340 0.000 0.000 0.282 54 R C -2.269 173.903 176.300 -0.213 0.000 0.974 54 R CA -0.333 55.658 56.100 -0.181 0.000 0.857 54 R CB 0.573 30.662 30.300 -0.351 0.000 1.322 54 R HN 0.128 nan 8.270 nan 0.000 0.537 55 V N 2.245 122.047 119.914 -0.187 0.000 2.939 55 V HA 0.139 4.259 4.120 0.000 0.000 0.320 55 V C -0.648 175.420 176.094 -0.045 0.000 1.101 55 V CA -0.622 61.622 62.300 -0.094 0.000 1.345 55 V CB 0.779 32.594 31.823 -0.014 0.000 1.079 55 V HN 0.787 nan 8.190 nan 0.000 0.549 56 D N 1.843 122.190 120.400 -0.088 0.000 2.443 56 D HA 0.249 4.889 4.640 0.000 0.000 0.234 56 D C -0.318 176.044 176.300 0.103 0.000 1.172 56 D CA 0.972 54.997 54.000 0.041 0.000 0.878 56 D CB 0.617 41.478 40.800 0.101 0.000 1.204 56 D HN 0.433 nan 8.370 nan 0.000 0.453 57 I N 1.971 122.636 120.570 0.159 0.000 2.586 57 I HA 0.221 4.391 4.170 0.000 0.000 0.288 57 I C -0.507 175.773 176.117 0.271 0.000 1.147 57 I CA -0.601 60.812 61.300 0.188 0.000 1.047 57 I CB 1.848 39.978 38.000 0.217 0.000 1.244 57 I HN 0.372 nan 8.210 nan 0.000 0.429 58 E N 5.922 126.233 120.200 0.185 0.000 2.299 58 E HA 0.765 5.115 4.350 0.000 0.000 0.265 58 E C -1.059 175.595 176.600 0.089 0.000 0.911 58 E CA -0.999 55.522 56.400 0.202 0.000 0.789 58 E CB 2.970 32.749 29.700 0.131 0.000 1.246 58 E HN 0.454 nan 8.360 nan 0.000 0.427 59 R N -0.095 120.470 120.500 0.108 0.000 2.733 59 R HA 0.669 5.010 4.340 0.000 0.000 0.272 59 R C -0.659 175.671 176.300 0.049 0.000 1.029 59 R CA -0.422 55.665 56.100 -0.021 0.000 0.888 59 R CB 1.542 31.670 30.300 -0.287 0.000 1.251 59 R HN 0.558 nan 8.270 nan 0.000 0.464 60 A N -0.118 122.701 122.820 -0.001 0.000 2.004 60 A HA 0.619 4.939 4.320 0.000 0.000 0.175 60 A C -0.820 176.763 177.584 -0.002 0.000 1.902 60 A CA 0.673 52.728 52.037 0.030 0.000 1.457 60 A CB 0.970 19.988 19.000 0.030 0.000 1.593 60 A HN 0.859 nan 8.150 nan 0.000 0.363 61 A N -0.151 122.645 122.820 -0.040 0.000 2.171 61 A HA 0.498 4.819 4.320 0.000 0.000 0.303 61 A C -0.028 177.517 177.584 -0.064 0.000 1.009 61 A CA 0.439 52.445 52.037 -0.051 0.000 1.015 61 A CB -0.519 18.467 19.000 -0.023 0.000 1.372 61 A HN 0.624 nan 8.150 nan 0.000 0.355 62 D N 0.114 120.458 120.400 -0.094 0.000 3.031 62 D HA -0.228 4.412 4.640 0.000 0.000 0.180 62 D C 0.557 176.805 176.300 -0.086 0.000 1.571 62 D CA 2.378 56.326 54.000 -0.087 0.000 2.057 62 D CB -1.091 39.674 40.800 -0.058 0.000 1.356 62 D HN 1.053 nan 8.370 nan 0.000 0.442 63 N N 1.422 120.080 118.700 -0.070 0.000 2.407 63 N HA 0.173 4.913 4.740 0.000 0.000 0.250 63 N C -0.421 175.043 175.510 -0.075 0.000 1.236 63 N CA 0.309 53.326 53.050 -0.055 0.000 0.879 63 N CB 1.023 39.491 38.487 -0.032 0.000 1.088 63 N HN 0.207 nan 8.380 nan 0.000 0.450 64 V N 0.457 120.340 119.914 -0.052 0.000 2.532 64 V HA 0.382 4.502 4.120 0.000 0.000 0.294 64 V C 1.149 177.239 176.094 -0.007 0.000 1.036 64 V CA -0.687 61.583 62.300 -0.050 0.000 0.876 64 V CB 0.691 32.477 31.823 -0.062 0.000 1.012 64 V HN 0.908 nan 8.190 nan 0.000 0.432 65 A N 3.793 126.625 122.820 0.020 0.000 1.865 65 A HA -0.003 4.317 4.320 0.000 0.000 0.217 65 A C 1.440 179.054 177.584 0.050 0.000 1.191 65 A CA 1.713 53.777 52.037 0.045 0.000 0.623 65 A CB -0.338 18.706 19.000 0.074 0.000 0.826 65 A HN 1.721 nan 8.150 nan 0.000 0.444 66 V N 0.507 120.455 119.914 0.056 0.000 5.479 66 V HA -0.208 3.912 4.120 0.000 0.000 0.289 66 V C 0.281 176.419 176.094 0.073 0.000 0.595 66 V CA 1.082 63.415 62.300 0.056 0.000 0.649 66 V CB -2.946 28.897 31.823 0.035 0.000 0.390 66 V HN 0.587 nan 8.190 nan 0.000 0.974 67 T N 1.318 115.935 114.554 0.105 0.000 2.727 67 T HA 0.427 4.777 4.350 0.000 0.000 0.295 67 T C 0.212 175.041 174.700 0.215 0.000 0.915 67 T CA -0.193 62.004 62.100 0.161 0.000 1.066 67 T CB 1.333 70.334 68.868 0.222 0.000 0.891 67 T HN 0.288 nan 8.240 nan 0.000 0.516 68 V N 5.536 125.566 119.914 0.192 0.000 2.465 68 V HA 0.250 4.370 4.120 0.000 0.000 0.279 68 V C 0.247 176.541 176.094 0.332 0.000 1.045 68 V CA -0.695 61.714 62.300 0.182 0.000 0.938 68 V CB 0.506 32.386 31.823 0.096 0.000 0.986 68 V HN 0.881 nan 8.190 nan 0.000 0.467 69 H N 3.078 122.163 119.070 0.024 0.000 2.457 69 H HA 0.774 5.330 4.556 0.000 0.000 0.335 69 H C -0.557 174.778 175.328 0.012 0.000 1.115 69 H CA -0.848 55.211 56.048 0.018 0.000 1.219 69 H CB 2.199 31.974 29.762 0.022 0.000 1.471 69 H HN 0.445 nan 8.280 nan 0.000 0.491 70 V N 0.400 120.386 119.914 0.120 0.000 3.427 70 V HA 0.590 4.710 4.120 0.000 0.000 0.311 70 V C -0.071 176.043 176.094 0.033 0.000 1.473 70 V CA -0.167 62.169 62.300 0.060 0.000 0.978 70 V CB 1.276 33.120 31.823 0.034 0.000 1.101 70 V HN 0.825 nan 8.190 nan 0.000 0.481 71 A N -0.125 122.701 122.820 0.010 0.000 2.654 71 A HA 0.363 4.683 4.320 0.000 0.000 0.203 71 A C 0.281 177.858 177.584 -0.012 0.000 1.306 71 A CA 0.440 52.476 52.037 -0.001 0.000 1.041 71 A CB 0.242 19.241 19.000 -0.001 0.000 1.217 71 A HN 0.607 nan 8.150 nan 0.000 0.510 72 K N 1.332 121.723 120.400 -0.014 0.000 3.309 72 K HA 0.255 4.575 4.320 0.000 0.000 0.187 72 K C -2.173 174.416 176.600 -0.020 0.000 1.085 72 K CA -0.981 55.292 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 0.145 nan 8.250 nan 0.000 0.522 73 P HA -0.027 nan 4.420 nan 0.000 0.234 73 P C 1.005 178.298 177.300 -0.011 0.000 1.167 73 P CA 0.644 63.740 63.100 -0.007 0.000 0.763 73 P CB 0.159 31.857 31.700 -0.003 0.000 0.835 74 G N 0.063 108.854 108.800 -0.016 0.000 2.843 74 G HA2 0.017 3.977 3.960 0.000 0.000 0.205 74 G HA3 0.017 3.977 3.960 0.000 0.000 0.205 74 G C 1.050 175.939 174.900 -0.019 0.000 1.160 74 G CA 0.263 45.353 45.100 -0.016 0.000 0.819 74 G HN 0.279 nan 8.290 nan 0.000 0.516 75 V N -0.702 119.200 119.914 -0.020 0.000 3.359 75 V HA -0.012 4.108 4.120 0.000 0.000 0.270 75 V C 2.386 178.472 176.094 -0.014 0.000 1.583 75 V CA 0.619 62.906 62.300 -0.022 0.000 1.019 75 V CB 0.379 32.180 31.823 -0.036 0.000 0.831 75 V HN 0.228 nan 8.190 nan 0.000 0.426 76 V N -0.240 119.669 119.914 -0.008 0.000 2.216 76 V HA -0.163 3.957 4.120 0.000 0.000 0.242 76 V C 2.072 178.168 176.094 0.002 0.000 1.042 76 V CA 2.073 64.374 62.300 0.001 0.000 0.991 76 V CB -0.778 31.049 31.823 0.007 0.000 0.633 76 V HN 0.376 nan 8.190 nan 0.000 0.449 77 I N 1.330 121.901 120.570 0.001 0.000 2.454 77 I HA 0.168 4.338 4.170 0.000 0.000 0.254 77 I C 1.604 177.720 176.117 -0.001 0.000 1.156 77 I CA 1.200 62.501 61.300 0.001 0.000 1.433 77 I CB -1.037 36.963 38.000 -0.000 0.000 1.082 77 I HN 0.851 nan 8.210 nan 0.000 0.432 78 G N 1.016 109.814 108.800 -0.004 0.000 2.568 78 G HA2 -0.243 3.717 3.960 0.000 0.000 0.222 78 G HA3 -0.243 3.717 3.960 0.000 0.000 0.222 78 G C -0.256 174.641 174.900 -0.006 0.000 1.321 78 G CA -0.675 44.422 45.100 -0.005 0.000 0.893 78 G HN 0.332 nan 8.290 nan 0.000 0.569 79 R N 1.186 121.683 120.500 -0.006 0.000 2.402 79 R HA 0.387 4.727 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 0.873 56.969 56.100 -0.005 0.000 0.980 79 R CB 0.018 30.315 30.300 -0.005 0.000 0.967 79 R HN 2.284 nan 8.270 nan 0.000 0.440 80 G N 2.319 111.116 108.800 -0.005 0.000 3.246 80 G HA2 -0.372 3.588 3.960 0.000 0.000 0.227 80 G HA3 -0.372 3.588 3.960 0.000 0.000 0.227 80 G C 0.657 175.555 174.900 -0.003 0.000 1.291 80 G CA 0.354 45.451 45.100 -0.004 0.000 0.900 80 G HN 1.105 nan 8.290 nan 0.000 0.538 81 G N -1.016 107.782 108.800 -0.003 0.000 3.643 81 G HA2 0.435 4.396 3.960 0.000 0.000 0.232 81 G HA3 0.435 4.396 3.960 0.000 0.000 0.232 81 G C -0.033 174.866 174.900 -0.001 0.000 3.381 81 G CA 0.947 46.046 45.100 -0.002 0.000 0.783 81 G HN 0.647 nan 8.290 nan 0.000 0.357 82 E N -0.719 119.480 120.200 -0.001 0.000 2.421 82 E HA 0.146 4.496 4.350 0.000 0.000 0.209 82 E C 2.188 178.787 176.600 -0.000 0.000 0.871 82 E CA -0.202 56.197 56.400 -0.001 0.000 1.064 82 E CB 0.636 30.335 29.700 -0.002 0.000 1.075 82 E HN 0.193 nan 8.360 nan 0.000 0.513 83 R N 1.791 122.291 120.500 -0.000 0.000 2.052 83 R HA 0.084 4.424 4.340 0.000 0.000 0.226 83 R C 2.030 178.331 176.300 0.003 0.000 1.145 83 R CA 1.046 57.146 56.100 0.001 0.000 0.952 83 R CB -0.665 29.635 30.300 -0.000 0.000 0.847 83 R HN 0.176 nan 8.270 nan 0.000 0.431 84 I N 0.467 121.039 120.570 0.003 0.000 2.530 84 I HA -0.289 3.882 4.170 0.000 0.000 0.257 84 I C 1.964 178.085 176.117 0.005 0.000 1.179 84 I CA 1.179 62.482 61.300 0.006 0.000 1.440 84 I CB -0.055 37.948 38.000 0.006 0.000 1.087 84 I HN 0.147 nan 8.210 nan 0.000 0.440 85 R N 0.578 121.080 120.500 0.003 0.000 2.060 85 R HA -0.128 4.212 4.340 0.000 0.000 0.225 85 R C 2.216 178.517 176.300 0.002 0.000 1.155 85 R CA 2.363 58.464 56.100 0.002 0.000 0.930 85 R CB -0.939 29.361 30.300 0.001 0.000 0.829 85 R HN 0.386 nan 8.270 nan 0.000 0.433 86 V N -0.385 119.531 119.914 0.002 0.000 2.794 86 V HA -0.167 3.953 4.120 0.000 0.000 0.260 86 V C 1.902 177.998 176.094 0.004 0.000 1.103 86 V CA 1.686 63.988 62.300 0.002 0.000 1.125 86 V CB -0.772 31.052 31.823 0.002 0.000 0.702 86 V HN 0.230 nan 8.190 nan 0.000 0.494 87 L N -0.503 120.723 121.223 0.005 0.000 2.145 87 L HA 0.096 4.436 4.340 0.000 0.000 0.201 87 L C 2.980 179.854 176.870 0.007 0.000 1.075 87 L CA 1.116 55.961 54.840 0.007 0.000 0.773 87 L CB -0.437 41.629 42.059 0.010 0.000 0.936 87 L HN 0.163 nan 8.230 nan 0.000 0.451 88 R N 0.177 120.680 120.500 0.006 0.000 2.170 88 R HA -0.230 4.110 4.340 0.000 0.000 0.242 88 R C 2.009 178.310 176.300 0.002 0.000 1.145 88 R CA 1.410 57.513 56.100 0.004 0.000 0.984 88 R CB -0.254 30.048 30.300 0.003 0.000 0.869 88 R HN 0.312 nan 8.270 nan 0.000 0.455 89 E N 1.459 121.660 120.200 0.002 0.000 1.998 89 E HA -0.195 4.155 4.350 0.000 0.000 0.196 89 E C 1.599 178.199 176.600 0.000 0.000 1.003 89 E CA 1.526 57.925 56.400 0.000 0.000 0.829 89 E CB -0.199 29.502 29.700 0.000 0.000 0.777 89 E HN 0.095 nan 8.360 nan 0.000 0.460 90 E N 0.678 120.880 120.200 0.002 0.000 2.172 90 E HA -0.256 4.094 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 1.646 58.048 56.400 0.003 0.000 0.860 90 E CB -0.607 29.097 29.700 0.006 0.000 0.755 90 E HN 0.384 nan 8.360 nan 0.000 0.462 91 L N 0.199 121.423 121.223 0.003 0.000 1.933 91 L HA -0.213 4.127 4.340 0.000 0.000 0.220 91 L C 2.639 179.507 176.870 -0.004 0.000 1.078 91 L CA 1.594 56.435 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 0.114 nan 8.230 nan 0.000 0.434 92 A N -0.238 122.578 122.820 -0.007 0.000 2.076 92 A HA -0.239 4.081 4.320 0.000 0.000 0.220 92 A C 2.336 179.914 177.584 -0.009 0.000 1.160 92 A CA 1.771 53.801 52.037 -0.011 0.000 0.653 92 A CB -0.601 18.391 19.000 -0.012 0.000 0.801 92 A HN 0.438 nan 8.150 nan 0.000 0.455 93 K N -0.073 120.324 120.400 -0.006 0.000 2.280 93 K HA -0.110 4.210 4.320 0.000 0.000 0.202 93 K C 1.238 177.835 176.600 -0.004 0.000 1.047 93 K CA 1.610 57.894 56.287 -0.004 0.000 0.942 93 K CB -0.229 32.270 32.500 -0.002 0.000 0.739 93 K HN 0.573 nan 8.250 nan 0.000 0.457 94 L N -2.513 118.708 121.223 -0.004 0.000 2.858 94 L HA 0.386 4.726 4.340 0.000 0.000 0.251 94 L C -0.663 176.204 176.870 -0.006 0.000 1.149 94 L CA -0.419 54.419 54.840 -0.002 0.000 0.955 94 L CB 1.036 43.096 42.059 0.002 0.000 1.289 94 L HN -0.232 nan 8.230 nan 0.000 0.542 95 T N 0.236 114.783 114.554 -0.011 0.000 2.879 95 T HA 0.590 4.940 4.350 0.000 0.000 0.290 95 T C 0.623 175.309 174.700 -0.024 0.000 0.993 95 T CA -0.224 61.864 62.100 -0.019 0.000 0.975 95 T CB 1.729 70.582 68.868 -0.024 0.000 0.981 95 T HN 0.158 nan 8.240 nan 0.000 0.439 96 G N 2.942 111.725 108.800 -0.028 0.000 3.392 96 G HA2 0.312 4.272 3.960 0.000 0.000 0.247 96 G HA3 0.312 4.272 3.960 0.000 0.000 0.247 96 G C 0.060 174.938 174.900 -0.038 0.000 1.161 96 G CA -0.123 44.959 45.100 -0.030 0.000 1.739 96 G HN 0.506 nan 8.290 nan 0.000 0.619 97 K N -0.164 120.213 120.400 -0.039 0.000 2.466 97 K HA 0.269 4.589 4.320 0.000 0.000 0.260 97 K C -0.594 175.983 176.600 -0.039 0.000 1.011 97 K CA -1.108 55.151 56.287 -0.047 0.000 0.871 97 K CB 1.415 33.875 32.500 -0.066 0.000 1.404 97 K HN -0.023 nan 8.250 nan 0.000 0.450 98 N N 1.013 119.688 118.700 -0.041 0.000 2.453 98 N HA 0.086 4.826 4.740 0.000 0.000 0.253 98 N C -0.405 175.087 175.510 -0.031 0.000 1.252 98 N CA -0.034 52.998 53.050 -0.031 0.000 0.917 98 N CB 0.884 39.352 38.487 -0.031 0.000 1.117 98 N HN 0.340 nan 8.380 nan 0.000 0.442 99 V N -1.503 118.399 119.914 -0.020 0.000 2.383 99 V HA 0.590 4.710 4.120 0.000 0.000 0.261 99 V C 0.227 176.318 176.094 -0.006 0.000 0.987 99 V CA -1.227 61.064 62.300 -0.015 0.000 0.853 99 V CB 0.371 32.188 31.823 -0.011 0.000 1.095 99 V HN 0.650 nan 8.190 nan 0.000 0.461 100 A N 4.331 127.148 122.820 -0.006 0.000 2.440 100 A HA 0.744 5.064 4.320 0.000 0.000 0.251 100 A C -0.428 177.163 177.584 0.012 0.000 1.089 100 A CA -0.172 51.866 52.037 0.003 0.000 0.779 100 A CB 0.749 19.751 19.000 0.004 0.000 1.022 100 A HN 1.179 nan 8.150 nan 0.000 0.492 101 L N 3.810 125.042 121.223 0.015 0.000 2.491 101 L HA 0.386 4.726 4.340 0.000 0.000 0.267 101 L C -1.084 175.801 176.870 0.025 0.000 0.971 101 L CA -0.636 54.218 54.840 0.023 0.000 0.857 101 L CB 1.345 43.415 42.059 0.018 0.000 1.226 101 L HN 0.823 nan 8.230 nan 0.000 0.408 102 N N 2.919 121.641 118.700 0.037 0.000 2.563 102 N HA 0.744 5.484 4.740 0.000 0.000 0.288 102 N C -1.179 174.357 175.510 0.044 0.000 1.246 102 N CA -0.481 52.589 53.050 0.034 0.000 0.946 102 N CB 2.416 40.924 38.487 0.036 0.000 1.213 102 N HN 0.250 nan 8.380 nan 0.000 0.578 103 V N 0.156 120.088 119.914 0.030 0.000 3.087 103 V HA 0.409 4.529 4.120 0.000 0.000 0.306 103 V C -0.816 175.277 176.094 -0.001 0.000 1.187 103 V CA -0.771 61.549 62.300 0.034 0.000 0.999 103 V CB 2.414 34.250 31.823 0.022 0.000 1.049 103 V HN 0.497 nan 8.190 nan 0.000 0.431 104 Q N 1.317 121.111 119.800 -0.009 0.000 2.615 104 Q HA 0.645 4.985 4.340 0.000 0.000 0.298 104 Q C -1.288 174.688 176.000 -0.040 0.000 1.023 104 Q CA -0.690 55.065 55.803 -0.080 0.000 0.768 104 Q CB 3.138 31.711 28.738 -0.275 0.000 1.500 104 Q HN 0.903 nan 8.270 nan 0.000 0.441 105 E N 0.069 120.236 120.200 -0.055 0.000 2.314 105 E HA 0.477 4.827 4.350 0.000 0.000 0.272 105 E C -1.307 175.280 176.600 -0.023 0.000 0.884 105 E CA -0.585 55.801 56.400 -0.023 0.000 0.753 105 E CB 2.038 31.727 29.700 -0.019 0.000 1.213 105 E HN 0.269 nan 8.360 nan 0.000 0.432 106 V N 4.622 124.535 119.914 -0.001 0.000 2.432 106 V HA 0.012 4.132 4.120 0.000 0.000 0.271 106 V C 0.749 176.840 176.094 -0.004 0.000 1.046 106 V CA -0.234 62.068 62.300 0.004 0.000 0.945 106 V CB 1.141 32.975 31.823 0.020 0.000 0.992 106 V HN 0.784 nan 8.190 nan 0.000 0.471 107 Q N 2.434 122.229 119.800 -0.008 0.000 2.368 107 Q HA -0.057 4.283 4.340 0.000 0.000 0.210 107 Q C 0.899 176.895 176.000 -0.006 0.000 0.982 107 Q CA 1.147 56.945 55.803 -0.009 0.000 0.884 107 Q CB -0.187 28.544 28.738 -0.011 0.000 0.933 107 Q HN 0.718 nan 8.270 nan 0.000 0.460 108 N N -1.212 117.486 118.700 -0.003 0.000 2.732 108 N HA 0.143 4.883 4.740 0.000 0.000 0.247 108 N C -2.542 172.969 175.510 0.001 0.000 1.305 108 N CA -1.375 51.674 53.050 -0.002 0.000 0.762 108 N CB 1.257 39.743 38.487 -0.002 0.000 1.361 108 N HN -0.209 nan 8.380 nan 0.000 0.545 109 P HA -0.111 nan 4.420 nan 0.000 0.221 109 P C 0.953 178.253 177.300 0.000 0.000 1.141 109 P CA 1.030 64.130 63.100 -0.001 0.000 0.794 109 P CB 0.469 32.164 31.700 -0.008 0.000 0.764 110 N N -0.511 118.190 118.700 0.001 0.000 2.083 110 N HA -0.036 4.704 4.740 0.000 0.000 0.190 110 N C 1.423 176.939 175.510 0.011 0.000 1.047 110 N CA 0.965 54.017 53.050 0.004 0.000 0.845 110 N CB -0.919 37.571 38.487 0.004 0.000 1.025 110 N HN 0.184 nan 8.380 nan 0.000 0.428 111 L N 1.017 122.247 121.223 0.012 0.000 2.955 111 L HA -0.017 4.323 4.340 0.000 0.000 0.260 111 L C 0.608 177.492 176.870 0.023 0.000 1.146 111 L CA 0.204 55.054 54.840 0.018 0.000 0.905 111 L CB -0.464 41.602 42.059 0.010 0.000 1.136 111 L HN -0.020 nan 8.230 nan 0.000 0.438 112 S N -0.518 115.194 115.700 0.019 0.000 2.406 112 S HA 0.497 4.967 4.470 0.000 0.000 0.224 112 S C 1.155 175.760 174.600 0.007 0.000 1.426 112 S CA -0.129 58.082 58.200 0.019 0.000 1.179 112 S CB 1.044 64.257 63.200 0.021 0.000 1.042 112 S HN 0.331 nan 8.310 nan 0.000 0.479 113 A N 6.591 129.415 122.820 0.007 0.000 1.881 113 A HA -0.064 4.256 4.320 0.000 0.000 0.219 113 A C -0.577 176.976 177.584 -0.050 0.000 1.215 113 A CA 2.077 54.106 52.037 -0.013 0.000 0.648 113 A CB -2.004 16.986 19.000 -0.017 0.000 0.832 113 A HN 0.633 nan 8.150 nan 0.000 0.455 114 P HA -0.179 nan 4.420 nan 0.000 0.218 114 P C 1.267 178.536 177.300 -0.051 0.000 1.147 114 P CA 1.161 64.213 63.100 -0.081 0.000 0.827 114 P CB -0.112 31.556 31.700 -0.054 0.000 0.778 115 L N -1.861 119.347 121.223 -0.026 0.000 2.121 115 L HA -0.075 4.265 4.340 0.000 0.000 0.200 115 L C 2.319 179.178 176.870 -0.018 0.000 1.077 115 L CA 0.856 55.688 54.840 -0.013 0.000 0.766 115 L CB -1.314 40.741 42.059 -0.006 0.000 0.931 115 L HN -0.197 nan 8.230 nan 0.000 0.452 116 V N 0.851 120.756 119.914 -0.015 0.000 2.357 116 V HA -0.388 3.732 4.120 0.000 0.000 0.257 116 V C 2.748 178.833 176.094 -0.015 0.000 1.082 116 V CA 2.013 64.308 62.300 -0.010 0.000 1.078 116 V CB -1.471 30.354 31.823 0.004 0.000 0.663 116 V HN 0.508 nan 8.190 nan 0.000 0.455 117 A N -0.236 122.565 122.820 -0.031 0.000 1.828 117 A HA -0.296 4.024 4.320 0.000 0.000 0.215 117 A C 2.197 179.754 177.584 -0.045 0.000 1.203 117 A CA 2.048 54.059 52.037 -0.044 0.000 0.614 117 A CB -0.740 18.205 19.000 -0.092 0.000 0.844 117 A HN 0.580 nan 8.150 nan 0.000 0.445 118 Q N -0.904 118.870 119.800 -0.044 0.000 2.248 118 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 118 Q C 2.265 178.268 176.000 0.004 0.000 0.984 118 Q CA 1.651 57.451 55.803 -0.006 0.000 0.875 118 Q CB -0.282 28.500 28.738 0.073 0.000 0.910 118 Q HN 0.650 nan 8.270 nan 0.000 0.433 119 R N 0.351 120.843 120.500 -0.014 0.000 2.080 119 R HA -0.173 4.167 4.340 0.000 0.000 0.236 119 R C 2.043 178.316 176.300 -0.044 0.000 1.137 119 R CA 1.784 57.865 56.100 -0.032 0.000 0.943 119 R CB -0.183 30.098 30.300 -0.030 0.000 0.846 119 R HN 0.155 nan 8.270 nan 0.000 0.431 120 V N 1.091 120.987 119.914 -0.029 0.000 2.379 120 V HA -0.161 3.959 4.120 0.000 0.000 0.245 120 V C 2.556 178.638 176.094 -0.019 0.000 1.044 120 V CA 1.693 63.980 62.300 -0.022 0.000 1.036 120 V CB -0.855 30.972 31.823 0.006 0.000 0.664 120 V HN 0.552 nan 8.190 nan 0.000 0.453 121 A N -0.002 122.806 122.820 -0.022 0.000 1.958 121 A HA -0.319 4.001 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 2.314 54.335 52.037 -0.027 0.000 0.642 121 A CB -0.493 18.468 19.000 -0.066 0.000 0.816 121 A HN 0.689 nan 8.150 nan 0.000 0.453 122 E N -0.411 119.775 120.200 -0.024 0.000 2.005 122 E HA -0.254 4.096 4.350 0.000 0.000 0.198 122 E C 2.304 178.858 176.600 -0.077 0.000 1.010 122 E CA 1.440 57.818 56.400 -0.037 0.000 0.825 122 E CB -0.391 29.270 29.700 -0.065 0.000 0.769 122 E HN 0.756 nan 8.360 nan 0.000 0.456 123 Q N 0.544 120.248 119.800 -0.159 0.000 2.082 123 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 123 Q C 2.397 178.406 176.000 0.014 0.000 1.002 123 Q CA 1.705 57.352 55.803 -0.259 0.000 0.868 123 Q CB -0.489 28.093 28.738 -0.260 0.000 0.931 123 Q HN 0.376 nan 8.270 nan 0.000 0.414 124 I N 0.915 121.521 120.570 0.060 0.000 2.076 124 I HA -0.275 3.895 4.170 0.000 0.000 0.237 124 I C 1.949 178.150 176.117 0.141 0.000 1.059 124 I CA 1.452 62.833 61.300 0.134 0.000 1.317 124 I CB -0.411 37.658 38.000 0.115 0.000 1.037 124 I HN 0.242 nan 8.210 nan 0.000 0.398 125 E N 0.628 120.870 120.200 0.070 0.000 2.501 125 E HA -0.157 4.193 4.350 0.000 0.000 0.203 125 E C 0.589 177.230 176.600 0.069 0.000 1.072 125 E CA 0.499 56.921 56.400 0.037 0.000 0.885 125 E CB -0.032 29.664 29.700 -0.007 0.000 0.813 125 E HN 0.435 nan 8.360 nan 0.000 0.556 126 R N 0.860 121.435 120.500 0.123 0.000 2.903 126 R HA 0.217 4.557 4.340 0.000 0.000 0.363 126 R C -0.691 175.828 176.300 0.365 0.000 1.161 126 R CA -0.631 55.584 56.100 0.193 0.000 1.109 126 R CB 0.470 30.851 30.300 0.134 0.000 1.399 126 R HN -0.097 nan 8.270 nan 0.000 0.587 127 R N 0.487 121.146 120.500 0.264 0.000 2.670 127 R HA -0.218 4.122 4.340 0.000 0.000 0.240 127 R C -0.932 175.497 176.300 0.214 0.000 0.829 127 R CA 0.748 56.980 56.100 0.220 0.000 0.606 127 R CB -1.540 28.837 30.300 0.128 0.000 1.372 127 R HN 0.204 nan 8.270 nan 0.000 0.525 128 F N -0.425 119.558 119.950 0.054 0.000 2.575 128 F HA 0.637 5.164 4.527 0.000 0.000 0.330 128 F C 0.668 176.489 175.800 0.034 0.000 1.056 128 F CA -1.286 56.737 58.000 0.039 0.000 0.964 128 F CB 1.279 40.300 39.000 0.035 0.000 1.258 128 F HN 0.253 nan 8.300 nan 0.000 0.484 129 A N 1.789 124.679 122.820 0.117 0.000 2.473 129 A HA 0.345 4.665 4.320 0.000 0.000 0.282 129 A C 0.736 178.397 177.584 0.128 0.000 1.163 129 A CA -0.147 51.939 52.037 0.081 0.000 0.827 129 A CB -0.539 18.486 19.000 0.041 0.000 1.098 129 A HN 0.673 nan 8.150 nan 0.000 0.515 130 V N 3.586 123.561 119.914 0.102 0.000 2.453 130 V HA -0.181 3.939 4.120 0.000 0.000 0.247 130 V C 2.598 178.738 176.094 0.075 0.000 1.048 130 V CA 2.199 64.557 62.300 0.095 0.000 1.049 130 V CB -0.873 30.998 31.823 0.081 0.000 0.672 130 V HN 0.948 nan 8.190 nan 0.000 0.457 131 R N 0.532 121.070 120.500 0.062 0.000 2.096 131 R HA -0.123 4.217 4.340 0.000 0.000 0.235 131 R C 2.437 178.771 176.300 0.056 0.000 1.127 131 R CA 1.666 57.799 56.100 0.055 0.000 0.968 131 R CB -0.482 29.845 30.300 0.045 0.000 0.861 131 R HN 0.497 nan 8.270 nan 0.000 0.440 132 R N -0.337 120.200 120.500 0.063 0.000 2.056 132 R HA -0.033 4.307 4.340 0.000 0.000 0.227 132 R C 2.011 178.355 176.300 0.074 0.000 1.149 132 R CA 1.414 57.554 56.100 0.066 0.000 0.937 132 R CB -0.609 29.737 30.300 0.077 0.000 0.835 132 R HN 0.231 nan 8.270 nan 0.000 0.430 133 A N 2.170 125.050 122.820 0.101 0.000 1.923 133 A HA -0.261 4.059 4.320 0.000 0.000 0.222 133 A C 2.147 179.761 177.584 0.050 0.000 1.258 133 A CA 2.220 54.310 52.037 0.088 0.000 0.670 133 A CB -0.750 18.311 19.000 0.102 0.000 0.834 133 A HN 0.409 nan 8.150 nan 0.000 0.470 134 I N -0.888 119.709 120.570 0.045 0.000 2.110 134 I HA -0.158 4.012 4.170 0.000 0.000 0.236 134 I C 2.219 178.342 176.117 0.009 0.000 1.068 134 I CA 1.461 62.774 61.300 0.023 0.000 1.333 134 I CB -1.524 36.487 38.000 0.019 0.000 1.054 134 I HN 0.226 nan 8.210 nan 0.000 0.402 135 K N 0.731 121.140 120.400 0.015 0.000 2.362 135 K HA -0.226 4.094 4.320 0.000 0.000 0.202 135 K C 2.016 178.625 176.600 0.015 0.000 1.045 135 K CA 1.211 57.504 56.287 0.011 0.000 0.936 135 K CB -0.111 32.404 32.500 0.024 0.000 0.747 135 K HN 0.516 nan 8.250 nan 0.000 0.467 136 Q N -0.897 118.918 119.800 0.023 0.000 2.178 136 Q HA 0.077 4.417 4.340 0.000 0.000 0.195 136 Q C 1.748 177.758 176.000 0.015 0.000 0.960 136 Q CA 0.728 56.546 55.803 0.025 0.000 0.843 136 Q CB 0.064 28.826 28.738 0.040 0.000 0.927 136 Q HN 0.226 nan 8.270 nan 0.000 0.487 137 A N -0.088 122.740 122.820 0.012 0.000 2.172 137 A HA -0.047 4.273 4.320 0.000 0.000 0.216 137 A C 1.828 179.415 177.584 0.005 0.000 1.154 137 A CA 0.992 53.032 52.037 0.006 0.000 0.701 137 A CB -0.096 18.906 19.000 0.004 0.000 0.789 137 A HN 0.296 nan 8.150 nan 0.000 0.465 138 V N -0.982 118.932 119.914 0.001 0.000 2.825 138 V HA -0.057 4.063 4.120 0.000 0.000 0.246 138 V C 2.119 178.214 176.094 0.001 0.000 1.068 138 V CA 1.551 63.848 62.300 -0.005 0.000 1.088 138 V CB -0.093 31.712 31.823 -0.030 0.000 0.733 138 V HN 0.607 nan 8.190 nan 0.000 0.468 139 Q N 0.343 120.146 119.800 0.005 0.000 2.329 139 Q HA 0.052 4.392 4.340 0.000 0.000 0.208 139 Q C 1.720 177.726 176.000 0.010 0.000 0.934 139 Q CA 0.819 56.628 55.803 0.009 0.000 0.951 139 Q CB -0.166 28.579 28.738 0.012 0.000 1.017 139 Q HN 0.587 nan 8.270 nan 0.000 0.490 140 R N -1.975 118.530 120.500 0.009 0.000 2.107 140 R HA 0.110 4.450 4.340 0.000 0.000 0.195 140 R C 1.467 177.773 176.300 0.010 0.000 1.214 140 R CA 0.916 57.021 56.100 0.008 0.000 1.129 140 R CB -0.076 30.228 30.300 0.006 0.000 1.045 140 R HN 0.182 nan 8.270 nan 0.000 0.489 141 V N 2.001 121.923 119.914 0.013 0.000 2.546 141 V HA -0.262 3.858 4.120 0.000 0.000 0.254 141 V C 2.374 178.481 176.094 0.022 0.000 1.076 141 V CA 1.450 63.762 62.300 0.019 0.000 1.087 141 V CB -0.344 31.495 31.823 0.028 0.000 0.674 141 V HN 0.410 nan 8.190 nan 0.000 0.470 142 M N -0.932 118.680 119.600 0.020 0.000 2.325 142 M HA -0.021 4.459 4.480 0.000 0.000 0.265 142 M C 2.205 178.514 176.300 0.015 0.000 1.094 142 M CA 1.189 56.503 55.300 0.022 0.000 1.161 142 M CB -0.731 31.883 32.600 0.023 0.000 1.358 142 M HN 0.443 nan 8.290 nan 0.000 0.446 143 E N 0.898 121.106 120.200 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 1.612 58.018 56.400 0.010 0.000 0.804 143 E CB 0.087 29.793 29.700 0.009 0.000 0.740 143 E HN 0.404 nan 8.360 nan 0.000 0.454 144 S N 0.074 115.777 115.700 0.006 0.000 3.324 144 S HA 0.344 4.814 4.470 0.000 0.000 0.229 144 S C 0.350 174.950 174.600 0.000 0.000 1.417 144 S CA -0.060 58.141 58.200 0.002 0.000 1.211 144 S CB 0.014 63.215 63.200 0.002 0.000 1.157 144 S HN 0.467 nan 8.310 nan 0.000 0.491 145 G N 0.376 109.176 108.800 0.001 0.000 2.427 145 G HA2 0.265 4.225 3.960 0.000 0.000 0.189 145 G HA3 0.265 4.225 3.960 0.000 0.000 0.189 145 G C -0.090 174.805 174.900 -0.009 0.000 0.418 145 G CA -0.259 44.839 45.100 -0.004 0.000 0.950 145 G HN 1.721 nan 8.290 nan 0.000 0.372 146 A N 3.545 126.363 122.820 -0.004 0.000 2.547 146 A HA 0.816 5.136 4.320 0.000 0.000 0.297 146 A C 0.895 178.481 177.584 0.002 0.000 1.056 146 A CA -0.069 51.965 52.037 -0.006 0.000 0.688 146 A CB 1.109 20.123 19.000 0.024 0.000 1.282 146 A HN 0.451 nan 8.150 nan 0.000 0.400 147 K N 0.618 120.986 120.400 -0.053 0.000 2.097 147 K HA 0.067 4.387 4.320 0.000 0.000 0.206 147 K C 0.931 177.676 176.600 0.243 0.000 1.049 147 K CA 1.560 57.838 56.287 -0.016 0.000 0.933 147 K CB 0.019 32.222 32.500 -0.494 0.000 0.717 147 K HN 1.073 nan 8.250 nan 0.000 0.442 148 G N -0.782 108.187 108.800 0.280 0.000 2.632 148 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 148 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 148 G C -1.903 173.110 174.900 0.189 0.000 1.465 148 G CA -0.182 45.075 45.100 0.261 0.000 0.824 148 G HN 0.201 nan 8.290 nan 0.000 0.509 149 A N 0.571 123.451 122.820 0.101 0.000 2.488 149 A HA 0.903 5.223 4.320 0.000 0.000 0.298 149 A C -0.862 176.722 177.584 0.000 0.000 1.044 149 A CA -0.666 51.416 52.037 0.076 0.000 0.693 149 A CB 2.202 21.234 19.000 0.052 0.000 1.272 149 A HN 0.960 nan 8.150 nan 0.000 0.402 150 K N 1.581 121.996 120.400 0.024 0.000 2.525 150 K HA 0.724 5.044 4.320 0.000 0.000 0.254 150 K C -1.986 174.620 176.600 0.010 0.000 0.934 150 K CA -0.429 55.793 56.287 -0.108 0.000 0.802 150 K CB 2.292 34.639 32.500 -0.255 0.000 1.295 150 K HN 0.608 nan 8.250 nan 0.000 0.433 151 V N 4.711 124.565 119.914 -0.100 0.000 3.049 151 V HA 0.617 4.737 4.120 0.000 0.000 0.309 151 V C -0.887 175.175 176.094 -0.053 0.000 1.148 151 V CA -0.825 61.485 62.300 0.018 0.000 0.990 151 V CB 2.060 33.900 31.823 0.028 0.000 1.039 151 V HN 0.803 nan 8.190 nan 0.000 0.430 152 I N 0.537 121.147 120.570 0.066 0.000 2.752 152 I HA 0.823 4.993 4.170 0.000 0.000 0.295 152 I C -1.331 174.865 176.117 0.132 0.000 1.219 152 I CA -0.981 60.366 61.300 0.079 0.000 1.030 152 I CB 2.167 40.229 38.000 0.104 0.000 1.259 152 I HN 0.269 nan 8.210 nan 0.000 0.423 153 V N 3.051 123.038 119.914 0.123 0.000 2.667 153 V HA 0.500 4.620 4.120 0.000 0.000 0.308 153 V C 0.749 176.920 176.094 0.129 0.000 1.048 153 V CA -0.124 62.254 62.300 0.129 0.000 0.928 153 V CB 1.825 33.713 31.823 0.108 0.000 1.004 153 V HN 1.074 nan 8.190 nan 0.000 0.444 154 S N 3.461 119.242 115.700 0.135 0.000 2.121 154 S HA 0.452 4.922 4.470 0.000 0.000 0.211 154 S C 0.689 175.347 174.600 0.097 0.000 1.316 154 S CA 0.206 58.476 58.200 0.117 0.000 1.061 154 S CB -0.177 63.098 63.200 0.125 0.000 0.831 154 S HN 1.135 nan 8.310 nan 0.000 0.419 155 G N -1.767 107.088 108.800 0.091 0.000 2.502 155 G HA2 0.507 4.467 3.960 0.000 0.000 0.305 155 G HA3 0.507 4.467 3.960 0.000 0.000 0.305 155 G C -0.222 174.727 174.900 0.082 0.000 1.190 155 G CA -0.940 44.204 45.100 0.073 0.000 0.933 155 G HN 0.671 nan 8.290 nan 0.000 0.503 156 R N -1.484 119.039 120.500 0.037 0.000 3.872 156 R HA -0.157 4.183 4.340 0.000 0.000 0.341 156 R C 0.167 176.379 176.300 -0.146 0.000 1.172 156 R CA 0.393 56.480 56.100 -0.022 0.000 0.901 156 R CB -2.101 28.264 30.300 0.107 0.000 1.422 156 R HN 0.574 nan 8.270 nan 0.000 0.523 157 I N 1.647 122.178 120.570 -0.064 0.000 2.907 157 I HA -0.071 4.099 4.170 0.000 0.000 0.285 157 I C 1.513 177.530 176.117 -0.167 0.000 1.189 157 I CA 1.821 63.081 61.300 -0.066 0.000 1.376 157 I CB -0.050 37.949 38.000 -0.002 0.000 1.420 157 I HN 0.539 nan 8.210 nan 0.000 0.544 158 G N 4.414 113.045 108.800 -0.281 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 0.930 175.543 174.900 -0.479 0.000 1.035 158 G CA 0.021 44.950 45.100 -0.283 0.000 0.744 158 G HN 1.378 nan 8.290 nan 0.000 0.501 159 G N -0.870 107.271 108.800 -1.098 0.000 2.205 159 G HA2 0.070 4.030 3.960 0.000 0.000 0.269 159 G HA3 0.070 4.030 3.960 0.000 0.000 0.269 159 G C 1.253 175.946 174.900 -0.345 0.000 0.977 159 G CA 1.465 45.995 45.100 -0.951 0.000 0.652 159 G HN 2.441 nan 8.290 nan 0.000 0.539 160 A N -0.111 122.552 122.820 -0.261 0.000 2.587 160 A HA 0.430 4.750 4.320 0.000 0.000 0.233 160 A C 1.298 178.835 177.584 -0.080 0.000 1.049 160 A CA 1.636 53.598 52.037 -0.125 0.000 0.754 160 A CB 0.180 19.123 19.000 -0.095 0.000 0.977 160 A HN 0.723 nan 8.150 nan 0.000 0.509 161 E N 0.796 120.971 120.200 -0.041 0.000 2.072 161 E HA -0.142 4.208 4.350 0.000 0.000 0.191 161 E C 1.051 177.646 176.600 -0.009 0.000 0.985 161 E CA 1.472 57.864 56.400 -0.014 0.000 0.801 161 E CB -0.008 29.689 29.700 -0.006 0.000 0.750 161 E HN 0.679 nan 8.360 nan 0.000 0.452 162 Q N 0.825 120.616 119.800 -0.015 0.000 2.513 162 Q HA 0.309 4.649 4.340 0.000 0.000 0.227 162 Q C -1.242 174.754 176.000 -0.007 0.000 1.257 162 Q CA 0.062 55.860 55.803 -0.008 0.000 0.915 162 Q CB -0.055 28.677 28.738 -0.009 0.000 1.507 162 Q HN 0.291 nan 8.270 nan 0.000 0.543 163 A N 4.576 127.398 122.820 0.003 0.000 2.520 163 A HA 0.329 4.649 4.320 0.000 0.000 0.245 163 A C 0.085 177.678 177.584 0.016 0.000 1.072 163 A CA 0.146 52.191 52.037 0.013 0.000 0.761 163 A CB 0.300 19.318 19.000 0.030 0.000 1.004 163 A HN 0.871 nan 8.150 nan 0.000 0.499 164 R N 0.207 120.719 120.500 0.020 0.000 3.096 164 R HA 0.797 5.137 4.340 0.000 0.000 0.138 164 R C -0.692 175.635 176.300 0.045 0.000 1.088 164 R CA -0.261 55.855 56.100 0.026 0.000 0.652 164 R CB 0.731 31.043 30.300 0.020 0.000 1.179 164 R HN 0.658 nan 8.270 nan 0.000 0.404 165 T N 0.522 115.109 114.554 0.056 0.000 3.579 165 T HA 0.168 4.518 4.350 0.000 0.000 0.360 165 T C -2.029 172.737 174.700 0.110 0.000 1.285 165 T CA -0.556 61.595 62.100 0.084 0.000 1.127 165 T CB 1.397 70.316 68.868 0.085 0.000 1.244 165 T HN 0.307 nan 8.240 nan 0.000 0.476 166 E N 3.649 123.924 120.200 0.125 0.000 2.073 166 E HA 0.466 4.816 4.350 0.000 0.000 0.269 166 E C -1.174 175.542 176.600 0.195 0.000 0.917 166 E CA -0.527 55.961 56.400 0.146 0.000 0.757 166 E CB 0.492 30.255 29.700 0.104 0.000 1.111 166 E HN 0.596 nan 8.360 nan 0.000 0.410 167 W N 4.029 125.339 121.300 0.015 0.000 2.283 167 W HA 0.633 5.293 4.660 0.000 0.000 0.341 167 W C -0.746 175.778 176.519 0.008 0.000 1.206 167 W CA -0.010 57.337 57.345 0.005 0.000 1.294 167 W CB 0.951 30.402 29.460 -0.014 0.000 1.154 167 W HN 0.560 nan 8.180 nan 0.000 0.613 168 A N 2.679 125.101 122.820 -0.663 0.000 2.581 168 A HA 0.638 4.958 4.320 0.000 0.000 0.309 168 A C -1.467 175.664 177.584 -0.755 0.000 1.022 168 A CA -0.179 51.515 52.037 -0.572 0.000 0.833 168 A CB -0.128 18.769 19.000 -0.171 0.000 1.208 168 A HN 1.878 nan 8.150 nan 0.000 0.388 169 A N 1.271 123.696 122.820 -0.659 0.000 2.581 169 A HA 0.791 5.111 4.320 0.000 0.000 0.294 169 A C -1.043 176.404 177.584 -0.230 0.000 1.035 169 A CA 0.268 52.044 52.037 -0.436 0.000 0.684 169 A CB 1.003 19.664 19.000 -0.566 0.000 1.282 169 A HN 1.633 nan 8.150 nan 0.000 0.417 170 Q N 0.205 119.937 119.800 -0.114 0.000 2.605 170 Q HA 0.627 4.967 4.340 0.000 0.000 0.296 170 Q C 0.400 176.401 176.000 0.001 0.000 1.056 170 Q CA 0.166 55.947 55.803 -0.036 0.000 0.778 170 Q CB 2.107 30.837 28.738 -0.013 0.000 1.497 170 Q HN 2.846 nan 8.270 nan 0.000 0.443 171 G N 1.077 109.896 108.800 0.031 0.000 2.698 171 G HA2 -0.244 3.716 3.960 0.000 0.000 0.233 171 G HA3 -0.244 3.716 3.960 0.000 0.000 0.233 171 G C -1.010 173.930 174.900 0.066 0.000 1.352 171 G CA -0.266 44.875 45.100 0.067 0.000 0.879 171 G HN 0.598 nan 8.290 nan 0.000 0.567 172 R N -1.022 119.551 120.500 0.122 0.000 2.474 172 R HA 0.572 4.912 4.340 0.000 0.000 0.295 172 R C -0.625 175.611 176.300 -0.108 0.000 0.980 172 R CA -0.563 55.553 56.100 0.026 0.000 0.934 172 R CB 1.883 32.222 30.300 0.064 0.000 1.101 172 R HN 0.560 nan 8.270 nan 0.000 0.469 173 V N 3.552 123.313 119.914 -0.254 0.000 2.666 173 V HA 0.149 4.269 4.120 0.000 0.000 0.261 173 V C -2.221 173.679 176.094 -0.323 0.000 0.892 173 V CA -1.184 60.930 62.300 -0.310 0.000 0.937 173 V CB 1.217 32.968 31.823 -0.121 0.000 1.063 173 V HN 0.748 nan 8.190 nan 0.000 0.494 174 P HA 0.301 nan 4.420 nan 0.000 0.273 174 P C 0.714 177.936 177.300 -0.130 0.000 1.428 174 P CA -0.076 62.867 63.100 -0.261 0.000 0.995 174 P CB 1.181 32.725 31.700 -0.259 0.000 1.286 175 L N 1.729 122.903 121.223 -0.081 0.000 2.465 175 L HA -0.026 4.314 4.340 0.000 0.000 0.224 175 L C 1.879 178.862 176.870 0.189 0.000 1.145 175 L CA 0.823 55.687 54.840 0.039 0.000 0.834 175 L CB -0.945 41.101 42.059 -0.023 0.000 0.944 175 L HN 0.505 nan 8.230 nan 0.000 0.451 176 H N -1.248 117.852 119.070 0.050 0.000 2.551 176 H HA 0.142 4.699 4.556 0.000 0.000 0.271 176 H C 0.094 175.545 175.328 0.204 0.000 0.984 176 H CA -0.414 55.698 56.048 0.108 0.000 1.164 176 H CB 0.531 30.307 29.762 0.023 0.000 1.437 176 H HN 0.145 nan 8.280 nan 0.000 0.550 177 T N 1.844 116.554 114.554 0.259 0.000 2.795 177 T HA 0.077 4.427 4.350 0.000 0.000 0.282 177 T C 1.192 175.977 174.700 0.141 0.000 0.980 177 T CA -0.581 61.618 62.100 0.166 0.000 1.012 177 T CB 1.874 70.797 68.868 0.092 0.000 0.936 177 T HN 0.096 nan 8.240 nan 0.000 0.457 178 L N 2.597 123.842 121.223 0.035 0.000 2.072 178 L HA 0.042 4.382 4.340 0.000 0.000 0.205 178 L C 2.172 179.032 176.870 -0.018 0.000 1.079 178 L CA 1.582 56.359 54.840 -0.105 0.000 0.752 178 L CB -0.893 41.047 42.059 -0.199 0.000 0.906 178 L HN 0.710 nan 8.230 nan 0.000 0.436 179 R N 0.221 120.739 120.500 0.030 0.000 4.624 179 R HA 0.267 4.607 4.340 0.000 0.000 0.214 179 R C 0.997 177.380 176.300 0.139 0.000 2.026 179 R CA 0.585 56.722 56.100 0.062 0.000 1.676 179 R CB -0.299 30.036 30.300 0.059 0.000 1.291 179 R HN 0.145 nan 8.270 nan 0.000 0.739 180 A N 1.658 124.577 122.820 0.165 0.000 1.938 180 A HA 0.006 4.326 4.320 0.000 0.000 0.207 180 A C 0.650 178.402 177.584 0.279 0.000 1.292 180 A CA 0.346 52.579 52.037 0.326 0.000 0.700 180 A CB -0.019 19.145 19.000 0.274 0.000 0.947 180 A HN 0.675 nan 8.150 nan 0.000 0.476 181 N N -0.773 118.029 118.700 0.171 0.000 2.568 181 N HA -0.141 4.599 4.740 0.000 0.000 0.277 181 N C -1.023 174.591 175.510 0.174 0.000 1.200 181 N CA 0.620 53.743 53.050 0.123 0.000 0.702 181 N CB -1.624 36.906 38.487 0.072 0.000 0.889 181 N HN 0.427 nan 8.380 nan 0.000 0.546 182 I N 1.086 121.770 120.570 0.189 0.000 2.411 182 I HA 0.211 4.381 4.170 0.000 0.000 0.284 182 I C 0.191 176.399 176.117 0.152 0.000 1.012 182 I CA -0.992 60.444 61.300 0.226 0.000 1.119 182 I CB 1.242 39.416 38.000 0.291 0.000 1.261 182 I HN 0.332 nan 8.210 nan 0.000 0.448 183 D N 5.416 125.890 120.400 0.124 0.000 2.450 183 D HA -0.058 4.582 4.640 0.000 0.000 0.247 183 D C -1.151 175.200 176.300 0.085 0.000 1.162 183 D CA 0.724 54.776 54.000 0.087 0.000 0.879 183 D CB 0.497 41.333 40.800 0.060 0.000 1.163 183 D HN 0.312 nan 8.370 nan 0.000 0.472 184 Y N 2.458 122.706 120.300 -0.088 0.000 2.341 184 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 184 Y C -0.229 175.630 175.900 -0.069 0.000 0.965 184 Y CA -0.745 57.241 58.100 -0.190 0.000 1.108 184 Y CB 1.603 39.910 38.460 -0.255 0.000 1.180 184 Y HN 0.330 nan 8.280 nan 0.000 0.458 185 G N 4.659 112.996 108.800 -0.771 0.000 2.563 185 G HA2 0.538 4.498 3.960 0.000 0.000 0.302 185 G HA3 0.538 4.498 3.960 0.000 0.000 0.302 185 G C -2.513 172.046 174.900 -0.568 0.000 1.301 185 G CA -0.744 44.017 45.100 -0.566 0.000 0.965 185 G HN 0.575 nan 8.290 nan 0.000 0.480 186 F N 1.783 121.447 119.950 -0.478 0.000 2.671 186 F HA 0.753 5.280 4.527 0.000 0.000 0.332 186 F C -0.348 175.366 175.800 -0.142 0.000 1.189 186 F CA -1.182 56.650 58.000 -0.281 0.000 0.988 186 F CB 1.336 40.198 39.000 -0.230 0.000 1.258 186 F HN 0.763 nan 8.300 nan 0.000 0.471 187 A N 5.864 128.310 122.820 -0.623 0.000 2.330 187 A HA 0.813 5.133 4.320 0.000 0.000 0.329 187 A C -1.008 176.169 177.584 -0.680 0.000 1.135 187 A CA -0.697 50.960 52.037 -0.634 0.000 0.817 187 A CB 1.135 19.963 19.000 -0.286 0.000 1.269 187 A HN 0.743 nan 8.150 nan 0.000 0.469 188 L N 0.142 121.053 121.223 -0.521 0.000 2.826 188 L HA 0.879 5.219 4.340 0.000 0.000 0.160 188 L C 0.700 177.484 176.870 -0.144 0.000 1.810 188 L CA 0.553 55.216 54.840 -0.294 0.000 2.452 188 L CB -0.208 41.709 42.059 -0.237 0.000 2.919 188 L HN 1.272 nan 8.230 nan 0.000 0.622 189 A N -0.153 122.606 122.820 -0.102 0.000 2.538 189 A HA 0.403 4.723 4.320 0.000 0.000 0.306 189 A C -0.873 176.662 177.584 -0.083 0.000 0.999 189 A CA -0.669 51.324 52.037 -0.074 0.000 0.829 189 A CB 0.418 19.406 19.000 -0.020 0.000 1.143 189 A HN 0.645 nan 8.150 nan 0.000 0.378 190 R N 2.132 122.567 120.500 -0.108 0.000 2.886 190 R HA 0.340 4.680 4.340 0.000 0.000 0.306 190 R C 0.587 176.782 176.300 -0.175 0.000 1.300 190 R CA 0.176 56.202 56.100 -0.122 0.000 1.441 190 R CB 0.436 30.679 30.300 -0.095 0.000 1.328 190 R HN 0.933 nan 8.270 nan 0.000 0.629 191 T N -2.048 112.329 114.554 -0.295 0.000 2.732 191 T HA 0.003 4.353 4.350 0.000 0.000 0.365 191 T C 1.386 175.848 174.700 -0.397 0.000 1.077 191 T CA 0.520 62.355 62.100 -0.441 0.000 1.044 191 T CB 0.520 68.801 68.868 -0.978 0.000 1.220 191 T HN 0.130 nan 8.240 nan 0.000 0.517 192 T N 0.436 114.757 114.554 -0.389 0.000 2.852 192 T HA 0.010 4.360 4.350 0.000 0.000 0.256 192 T C 1.715 176.331 174.700 -0.139 0.000 1.038 192 T CA 1.453 63.445 62.100 -0.180 0.000 1.141 192 T CB -0.660 68.175 68.868 -0.055 0.000 0.869 192 T HN 0.814 nan 8.240 nan 0.000 0.439 193 Y N 1.950 122.260 120.300 0.016 0.000 2.569 193 Y HA 0.394 4.944 4.550 0.000 0.000 0.293 193 Y C 1.000 176.910 175.900 0.017 0.000 1.144 193 Y CA -0.312 57.798 58.100 0.017 0.000 1.321 193 Y CB -0.875 37.596 38.460 0.019 0.000 0.982 193 Y HN 0.332 nan 8.280 nan 0.000 0.558 194 G N -0.917 107.832 108.800 -0.086 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 -1.512 173.368 174.900 -0.034 0.000 1.298 194 G CA -0.659 44.453 45.100 0.021 0.000 0.940 194 G HN 0.194 nan 8.290 nan 0.000 0.536 195 V N 0.794 120.727 119.914 0.032 0.000 3.214 195 V HA 0.732 4.852 4.120 0.000 0.000 0.306 195 V C 0.601 176.756 176.094 0.103 0.000 1.078 195 V CA -0.434 61.887 62.300 0.035 0.000 1.077 195 V CB 1.398 33.244 31.823 0.039 0.000 1.121 195 V HN 0.748 nan 8.190 nan 0.000 0.468 196 L N 0.347 121.629 121.223 0.097 0.000 2.218 196 L HA 0.914 5.254 4.340 0.000 0.000 0.243 196 L C -0.006 176.958 176.870 0.156 0.000 1.132 196 L CA -0.196 54.724 54.840 0.135 0.000 1.052 196 L CB 1.866 44.008 42.059 0.139 0.000 1.599 196 L HN 0.817 nan 8.230 nan 0.000 0.468 197 G N 0.069 108.981 108.800 0.187 0.000 2.635 197 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 197 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 197 G C -1.819 173.255 174.900 0.290 0.000 1.359 197 G CA -0.244 45.053 45.100 0.328 0.000 1.232 197 G HN 0.233 nan 8.290 nan 0.000 0.597 198 V N 0.764 120.860 119.914 0.304 0.000 2.555 198 V HA 0.710 4.830 4.120 0.000 0.000 0.302 198 V C -0.173 176.118 176.094 0.329 0.000 1.038 198 V CA -1.102 61.334 62.300 0.227 0.000 0.887 198 V CB 1.813 33.687 31.823 0.084 0.000 0.991 198 V HN 0.686 nan 8.190 nan 0.000 0.434 199 K N 2.473 123.039 120.400 0.277 0.000 2.426 199 K HA 0.823 5.143 4.320 0.000 0.000 0.254 199 K C -0.800 175.980 176.600 0.301 0.000 0.936 199 K CA -0.390 56.095 56.287 0.331 0.000 0.801 199 K CB 2.427 35.255 32.500 0.546 0.000 1.139 199 K HN 0.926 nan 8.250 nan 0.000 0.424 200 A N 3.047 125.938 122.820 0.117 0.000 2.331 200 A HA 0.663 4.983 4.320 0.000 0.000 0.320 200 A C -1.619 176.037 177.584 0.119 0.000 1.138 200 A CA -0.570 51.554 52.037 0.146 0.000 0.790 200 A CB 0.432 19.444 19.000 0.018 0.000 1.206 200 A HN 0.617 nan 8.150 nan 0.000 0.470 201 Y N 2.802 123.178 120.300 0.126 0.000 2.338 201 Y HA 0.519 5.070 4.550 0.000 0.000 0.333 201 Y C -0.245 175.721 175.900 0.110 0.000 0.968 201 Y CA -1.248 56.944 58.100 0.152 0.000 1.123 201 Y CB 1.711 40.242 38.460 0.118 0.000 1.165 201 Y HN 0.449 nan 8.280 nan 0.000 0.452 202 I N 4.643 125.357 120.570 0.240 0.000 2.420 202 I HA 0.160 4.330 4.170 0.000 0.000 0.282 202 I C -0.646 175.625 176.117 0.256 0.000 1.019 202 I CA -0.955 60.463 61.300 0.196 0.000 1.130 202 I CB 0.786 38.855 38.000 0.116 0.000 1.262 202 I HN 0.408 nan 8.210 nan 0.000 0.454 203 F N 7.505 127.507 119.950 0.086 0.000 2.467 203 F HA 0.499 5.026 4.527 0.000 0.000 0.362 203 F C -0.325 175.506 175.800 0.053 0.000 1.090 203 F CA -0.007 58.036 58.000 0.072 0.000 1.202 203 F CB 0.624 39.661 39.000 0.062 0.000 1.113 203 F HN 0.352 nan 8.300 nan 0.000 0.541 204 L N 3.353 124.428 121.223 -0.247 0.000 2.778 204 L HA 0.605 4.945 4.340 0.000 0.000 0.246 204 L C 0.788 177.350 176.870 -0.514 0.000 1.820 204 L CA -1.254 53.396 54.840 -0.317 0.000 1.986 204 L CB -0.281 41.719 42.059 -0.097 0.000 2.298 204 L HN 0.596 nan 8.230 nan 0.000 0.580 205 G N 0.162 108.808 108.800 -0.257 0.000 2.321 205 G HA2 0.058 4.018 3.960 0.000 0.000 0.237 205 G HA3 0.058 4.018 3.960 0.000 0.000 0.237 205 G C -0.149 174.641 174.900 -0.183 0.000 1.282 205 G CA 0.120 45.098 45.100 -0.204 0.000 0.886 205 G HN 0.630 nan 8.290 nan 0.000 0.528 206 E N 0.600 120.717 120.200 -0.140 0.000 3.388 206 E HA 0.096 4.447 4.350 0.000 0.000 0.402 206 E C 1.072 177.694 176.600 0.036 0.000 0.387 206 E CA -0.484 55.922 56.400 0.009 0.000 2.276 206 E CB 0.211 29.963 29.700 0.087 0.000 2.207 206 E HN 0.209 nan 8.360 nan 0.000 0.469 207 V N 1.046 120.989 119.914 0.049 0.000 4.511 207 V HA -0.127 3.993 4.120 0.000 0.000 0.193 207 V C 0.552 176.660 176.094 0.023 0.000 0.903 207 V CA 1.775 64.098 62.300 0.037 0.000 0.895 207 V CB -2.916 28.924 31.823 0.028 0.000 0.601 207 V HN 0.437 nan 8.190 nan 0.000 0.416 208 I N 0.000 120.585 120.570 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