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 2uuc_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 0.000 174.876 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 N N 0.763 119.432 118.700 -0.052 0.000 2.297 3 N HA 0.032 4.772 4.740 -0.000 0.000 0.244 3 N C -0.790 174.665 175.510 -0.092 0.000 1.412 3 N CA -0.432 52.579 53.050 -0.066 0.000 0.837 3 N CB 0.677 39.130 38.487 -0.056 0.000 1.336 3 N HN 0.430 nan 8.380 nan 0.000 0.508 4 K N 1.409 121.749 120.400 -0.099 0.000 2.323 4 K HA 0.411 4.731 4.320 -0.000 0.000 0.259 4 K C 0.066 176.572 176.600 -0.157 0.000 0.947 4 K CA -0.806 55.401 56.287 -0.133 0.000 0.819 4 K CB 2.010 34.444 32.500 -0.109 0.000 1.109 4 K HN 0.080 nan 8.250 nan 0.000 0.429 5 I N -0.575 119.866 120.570 -0.215 0.000 2.892 5 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 5 I C 0.499 176.517 176.117 -0.166 0.000 1.205 5 I CA -0.074 61.110 61.300 -0.194 0.000 1.409 5 I CB -0.084 37.743 38.000 -0.288 0.000 1.367 5 I HN 0.516 nan 8.210 nan 0.000 0.597 6 H N 6.509 125.446 119.070 -0.221 0.000 3.026 6 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 6 H C -1.531 173.648 175.328 -0.249 0.000 1.022 6 H CA -1.252 54.599 56.048 -0.329 0.000 1.477 6 H CB 0.845 30.446 29.762 -0.268 0.000 1.510 6 H HN 0.499 nan 8.280 nan 0.000 0.535 7 P HA -0.212 nan 4.420 nan 0.000 0.222 7 P C 0.957 178.333 177.300 0.126 0.000 1.142 7 P CA 1.318 64.436 63.100 0.030 0.000 0.788 7 P CB 0.390 32.082 31.700 -0.014 0.000 0.767 8 I N -0.351 120.335 120.570 0.193 0.000 2.368 8 I HA -0.005 4.165 4.170 -0.000 0.000 0.238 8 I C 2.807 178.840 176.117 -0.140 0.000 1.076 8 I CA 1.219 62.526 61.300 0.013 0.000 1.397 8 I CB -1.382 36.592 38.000 -0.043 0.000 1.141 8 I HN -0.064 nan 8.210 nan 0.000 0.430 9 G N 1.123 109.782 108.800 -0.235 0.000 2.503 9 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 9 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 9 G C 1.608 176.454 174.900 -0.090 0.000 1.131 9 G CA 0.795 45.758 45.100 -0.227 0.000 0.756 9 G HN 0.313 nan 8.290 nan 0.000 0.572 10 F N 0.854 120.714 119.950 -0.150 0.000 2.365 10 F HA 0.175 4.702 4.527 -0.000 0.000 0.300 10 F C 2.445 178.170 175.800 -0.124 0.000 1.090 10 F CA 0.800 58.726 58.000 -0.124 0.000 1.408 10 F CB 0.113 39.050 39.000 -0.105 0.000 1.060 10 F HN 0.043 nan 8.300 nan 0.000 0.534 11 R N -0.777 119.579 120.500 -0.239 0.000 2.437 11 R HA 0.213 4.553 4.340 -0.000 0.000 0.257 11 R C 2.071 178.185 176.300 -0.311 0.000 0.927 11 R CA -0.056 55.850 56.100 -0.323 0.000 1.078 11 R CB 0.061 30.251 30.300 -0.184 0.000 1.161 11 R HN 0.282 nan 8.270 nan 0.000 0.529 12 L N -0.152 120.830 121.223 -0.401 0.000 2.085 12 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 12 L C 2.292 178.849 176.870 -0.523 0.000 1.080 12 L CA 1.865 56.298 54.840 -0.679 0.000 0.776 12 L CB -0.863 40.568 42.059 -1.046 0.000 0.891 12 L HN 0.409 nan 8.230 nan 0.000 0.437 13 G N 0.069 108.691 108.800 -0.297 0.000 2.587 13 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 13 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 13 G C 0.995 175.865 174.900 -0.050 0.000 1.240 13 G CA 0.731 45.782 45.100 -0.082 0.000 0.794 13 G HN 0.091 nan 8.290 nan 0.000 0.580 14 I N -0.052 120.450 120.570 -0.112 0.000 4.019 14 I HA 0.175 4.345 4.170 -0.000 0.000 0.257 14 I C 2.514 178.590 176.117 -0.069 0.000 1.421 14 I CA 0.805 62.064 61.300 -0.069 0.000 0.967 14 I CB -0.286 37.664 38.000 -0.083 0.000 1.591 14 I HN 0.457 nan 8.210 nan 0.000 0.671 15 T N 0.413 114.944 114.554 -0.038 0.000 7.810 15 T HA -0.358 3.992 4.350 -0.000 0.000 0.288 15 T C 0.973 175.660 174.700 -0.023 0.000 1.200 15 T CA 2.114 64.204 62.100 -0.017 0.000 2.037 15 T CB -0.773 68.095 68.868 0.000 0.000 2.365 15 T HN 0.592 nan 8.240 nan 0.000 1.029 16 R N 1.933 122.393 120.500 -0.066 0.000 2.573 16 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 16 R C -0.689 175.549 176.300 -0.103 0.000 1.009 16 R CA -0.571 55.479 56.100 -0.083 0.000 1.059 16 R CB 1.155 31.382 30.300 -0.121 0.000 1.112 16 R HN 0.513 nan 8.270 nan 0.000 0.517 17 D N 0.622 120.983 120.400 -0.065 0.000 2.493 17 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 17 D C -0.478 175.840 176.300 0.031 0.000 1.049 17 D CA -0.455 53.576 54.000 0.052 0.000 1.008 17 D CB 0.996 41.883 40.800 0.145 0.000 1.398 17 D HN 0.329 nan 8.370 nan 0.000 0.513 18 W N 0.508 121.780 121.300 -0.047 0.000 2.086 18 W HA 0.153 4.813 4.660 -0.000 0.000 0.355 18 W C 0.763 177.258 176.519 -0.040 0.000 1.313 18 W CA -0.227 57.081 57.345 -0.062 0.000 1.358 18 W CB 0.562 29.963 29.460 -0.098 0.000 1.166 18 W HN 0.394 nan 8.180 nan 0.000 0.630 19 E N 0.312 120.635 120.200 0.204 0.000 2.569 19 E HA 0.120 4.470 4.350 -0.000 0.000 0.205 19 E C -0.645 176.038 176.600 0.138 0.000 1.006 19 E CA 0.068 56.551 56.400 0.138 0.000 0.985 19 E CB 0.604 30.360 29.700 0.093 0.000 1.060 19 E HN 0.092 nan 8.360 nan 0.000 0.460 20 S N 1.589 117.352 115.700 0.105 0.000 2.441 20 S HA 0.115 4.585 4.470 -0.000 0.000 0.187 20 S C -0.945 173.452 174.600 -0.339 0.000 0.917 20 S CA -0.850 57.337 58.200 -0.021 0.000 1.078 20 S CB 0.316 63.466 63.200 -0.083 0.000 1.379 20 S HN 0.193 nan 8.310 nan 0.000 0.399 21 R N 2.749 123.169 120.500 -0.133 0.000 2.229 21 R HA 0.676 5.016 4.340 -0.000 0.000 0.332 21 R C -0.889 175.415 176.300 0.007 0.000 0.989 21 R CA -0.643 55.331 56.100 -0.210 0.000 0.842 21 R CB 0.512 30.768 30.300 -0.074 0.000 1.119 21 R HN 0.690 nan 8.270 nan 0.000 0.456 22 W N 2.459 123.705 121.300 -0.091 0.000 4.387 22 W HA 0.135 4.795 4.660 -0.000 0.000 0.250 22 W C -2.080 174.412 176.519 -0.046 0.000 1.327 22 W CA -1.461 55.854 57.345 -0.050 0.000 1.324 22 W CB -0.586 28.836 29.460 -0.063 0.000 1.149 22 W HN 0.547 nan 8.180 nan 0.000 0.538 23 Y N 3.369 123.817 120.300 0.247 0.000 2.357 23 Y HA 0.582 5.132 4.550 -0.000 0.000 0.340 23 Y C -0.107 175.981 175.900 0.312 0.000 1.260 23 Y CA 1.167 59.386 58.100 0.198 0.000 1.425 23 Y CB 1.090 39.611 38.460 0.102 0.000 1.326 23 Y HN 0.722 nan 8.280 nan 0.000 0.580 24 A N 2.541 124.787 122.820 -0.957 0.000 2.599 24 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 24 A C -0.866 176.366 177.584 -0.587 0.000 1.055 24 A CA -0.320 51.485 52.037 -0.386 0.000 0.683 24 A CB 0.431 19.493 19.000 0.104 0.000 1.278 24 A HN 1.190 nan 8.150 nan 0.000 0.412 25 G N -0.367 108.388 108.800 -0.075 0.000 2.491 25 G HA2 0.496 4.456 3.960 -0.000 0.000 0.327 25 G HA3 0.496 4.456 3.960 -0.000 0.000 0.327 25 G C 0.682 175.620 174.900 0.063 0.000 1.189 25 G CA -0.055 45.068 45.100 0.038 0.000 0.956 25 G HN 1.289 nan 8.290 nan 0.000 0.491 26 K N -0.589 119.836 120.400 0.041 0.000 2.448 26 K HA -0.162 4.158 4.320 -0.000 0.000 0.200 26 K C 1.474 178.107 176.600 0.055 0.000 1.045 26 K CA 1.634 57.934 56.287 0.023 0.000 0.933 26 K CB -0.035 32.471 32.500 0.010 0.000 0.755 26 K HN 0.419 nan 8.250 nan 0.000 0.481 27 K N -0.164 120.290 120.400 0.090 0.000 2.308 27 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 27 K C 1.677 178.397 176.600 0.200 0.000 1.049 27 K CA 0.756 57.113 56.287 0.118 0.000 0.991 27 K CB 0.371 32.934 32.500 0.105 0.000 0.836 27 K HN 0.203 nan 8.250 nan 0.000 0.500 28 Q N -0.915 119.004 119.800 0.198 0.000 2.423 28 Q HA 0.062 4.402 4.340 -0.000 0.000 0.231 28 Q C 1.399 177.523 176.000 0.207 0.000 0.894 28 Q CA 0.116 56.083 55.803 0.273 0.000 0.938 28 Q CB -0.376 28.445 28.738 0.138 0.000 1.079 28 Q HN 0.186 nan 8.270 nan 0.000 0.552 29 Y N 3.239 123.580 120.300 0.069 0.000 2.038 29 Y HA -0.452 4.098 4.550 -0.000 0.000 0.266 29 Y C 2.335 178.287 175.900 0.087 0.000 1.220 29 Y CA 2.813 60.984 58.100 0.118 0.000 1.107 29 Y CB -0.029 38.445 38.460 0.023 0.000 0.932 29 Y HN 0.138 nan 8.280 nan 0.000 0.500 30 R N -1.080 119.549 120.500 0.215 0.000 2.127 30 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 30 R C 1.780 178.040 176.300 -0.067 0.000 1.134 30 R CA 1.878 58.004 56.100 0.042 0.000 0.975 30 R CB -0.982 29.231 30.300 -0.146 0.000 0.865 30 R HN 0.481 nan 8.270 nan 0.000 0.447 31 H N 1.256 120.372 119.070 0.077 0.000 2.284 31 H HA 0.044 4.600 4.556 -0.000 0.000 0.304 31 H C 2.299 177.607 175.328 -0.033 0.000 1.069 31 H CA 1.429 57.485 56.048 0.014 0.000 1.327 31 H CB -0.253 29.502 29.762 -0.012 0.000 1.387 31 H HN 0.166 nan 8.280 nan 0.000 0.498 32 L N 0.563 121.794 121.223 0.014 0.000 2.261 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 32 L C 2.463 179.319 176.870 -0.024 0.000 1.114 32 L CA 0.380 55.080 54.840 -0.233 0.000 0.777 32 L CB -0.238 41.349 42.059 -0.787 0.000 0.910 32 L HN 0.111 nan 8.230 nan 0.000 0.440 33 L N -0.477 120.833 121.223 0.146 0.000 2.084 33 L HA -0.130 4.210 4.340 -0.000 0.000 0.202 33 L C 2.170 179.115 176.870 0.126 0.000 1.074 33 L CA 1.317 56.281 54.840 0.207 0.000 0.757 33 L CB -0.559 41.613 42.059 0.189 0.000 0.918 33 L HN 0.096 nan 8.230 nan 0.000 0.444 34 L N -0.066 121.214 121.223 0.094 0.000 2.189 34 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 34 L C 2.200 179.106 176.870 0.059 0.000 1.097 34 L CA 2.315 57.199 54.840 0.073 0.000 0.764 34 L CB -0.706 41.397 42.059 0.073 0.000 0.900 34 L HN 0.637 nan 8.230 nan 0.000 0.436 35 E N -0.086 120.142 120.200 0.046 0.000 2.005 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 35 E C 1.716 178.337 176.600 0.034 0.000 0.987 35 E CA 1.466 57.876 56.400 0.017 0.000 0.814 35 E CB 0.013 29.692 29.700 -0.036 0.000 0.772 35 E HN 0.403 nan 8.360 nan 0.000 0.453 36 D N 0.224 120.661 120.400 0.061 0.000 2.157 36 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 36 D C 1.995 178.344 176.300 0.082 0.000 1.004 36 D CA 1.356 55.415 54.000 0.098 0.000 0.854 36 D CB -0.394 40.522 40.800 0.194 0.000 0.936 36 D HN 0.137 nan 8.370 nan 0.000 0.446 37 Q N 0.322 120.170 119.800 0.080 0.000 2.002 37 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 37 Q C 2.216 178.245 176.000 0.048 0.000 0.988 37 Q CA 1.449 57.290 55.803 0.064 0.000 0.843 37 Q CB -0.218 28.556 28.738 0.061 0.000 0.908 37 Q HN 0.256 nan 8.270 nan 0.000 0.420 38 R N -0.345 120.179 120.500 0.041 0.000 2.117 38 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 38 R C 2.346 178.663 176.300 0.028 0.000 1.143 38 R CA 1.430 57.548 56.100 0.030 0.000 0.968 38 R CB -0.541 29.773 30.300 0.024 0.000 0.863 38 R HN 0.320 nan 8.270 nan 0.000 0.444 39 I N 0.553 121.142 120.570 0.031 0.000 2.058 39 I HA -0.340 3.830 4.170 -0.000 0.000 0.235 39 I C 2.368 178.507 176.117 0.036 0.000 1.053 39 I CA 1.531 62.849 61.300 0.029 0.000 1.313 39 I CB -0.318 37.702 38.000 0.034 0.000 1.039 39 I HN 0.168 nan 8.210 nan 0.000 0.396 40 R N 0.737 121.265 120.500 0.047 0.000 2.211 40 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 40 R C 2.249 178.571 176.300 0.037 0.000 1.144 40 R CA 1.133 57.262 56.100 0.048 0.000 0.992 40 R CB -0.788 29.547 30.300 0.057 0.000 0.869 40 R HN 0.564 nan 8.270 nan 0.000 0.462 41 G N 1.289 110.109 108.800 0.033 0.000 2.476 41 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 41 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 41 G C 1.214 176.127 174.900 0.022 0.000 1.164 41 G CA 0.586 45.701 45.100 0.025 0.000 0.768 41 G HN 0.082 nan 8.290 nan 0.000 0.560 42 L N 0.142 121.379 121.223 0.024 0.000 2.071 42 L HA 0.224 4.564 4.340 -0.000 0.000 0.201 42 L C 2.816 179.704 176.870 0.030 0.000 1.076 42 L CA 0.666 55.521 54.840 0.023 0.000 0.755 42 L CB -0.828 41.243 42.059 0.020 0.000 0.915 42 L HN 0.050 nan 8.230 nan 0.000 0.445 43 L N -0.093 121.150 121.223 0.033 0.000 2.103 43 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 43 L C 2.393 179.293 176.870 0.050 0.000 1.080 43 L CA 1.919 56.783 54.840 0.040 0.000 0.764 43 L CB -1.052 41.033 42.059 0.042 0.000 0.890 43 L HN 0.511 nan 8.230 nan 0.000 0.435 44 E N -0.668 119.558 120.200 0.043 0.000 2.170 44 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 44 E C 1.895 178.512 176.600 0.028 0.000 0.981 44 E CA 0.347 56.770 56.400 0.038 0.000 0.830 44 E CB 0.097 29.809 29.700 0.020 0.000 0.775 44 E HN 0.486 nan 8.360 nan 0.000 0.470 45 K N 0.357 120.772 120.400 0.025 0.000 2.418 45 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 45 K C 1.429 178.065 176.600 0.061 0.000 1.035 45 K CA 0.499 56.800 56.287 0.023 0.000 1.003 45 K CB 0.398 32.905 32.500 0.012 0.000 0.793 45 K HN 0.027 nan 8.250 nan 0.000 0.494 46 E N 0.436 120.676 120.200 0.066 0.000 2.176 46 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 46 E C 1.201 177.854 176.600 0.088 0.000 0.947 46 E CA 0.367 56.807 56.400 0.067 0.000 0.960 46 E CB -0.216 29.510 29.700 0.043 0.000 1.002 46 E HN 0.012 nan 8.360 nan 0.000 0.479 47 L N 2.426 123.698 121.223 0.081 0.000 2.821 47 L HA -0.069 4.271 4.340 -0.000 0.000 0.254 47 L C 1.682 178.633 176.870 0.134 0.000 1.151 47 L CA 0.464 55.352 54.840 0.080 0.000 0.937 47 L CB -1.316 40.780 42.059 0.061 0.000 1.141 47 L HN 0.142 nan 8.230 nan 0.000 0.425 48 Y N 0.405 120.707 120.300 0.004 0.000 2.145 48 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 48 Y C 2.496 178.393 175.900 -0.005 0.000 1.145 48 Y CA 1.324 59.424 58.100 -0.001 0.000 1.148 48 Y CB -0.436 38.021 38.460 -0.004 0.000 0.981 48 Y HN 0.259 nan 8.280 nan 0.000 0.507 49 S N 0.710 116.326 115.700 -0.141 0.000 2.380 49 S HA -0.308 4.162 4.470 -0.000 0.000 0.229 49 S C 2.303 176.806 174.600 -0.162 0.000 1.043 49 S CA 1.528 59.586 58.200 -0.237 0.000 1.038 49 S CB -0.992 62.142 63.200 -0.111 0.000 0.872 49 S HN 0.639 nan 8.310 nan 0.000 0.456 50 A N 0.683 123.464 122.820 -0.064 0.000 1.930 50 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 50 A C 1.581 179.150 177.584 -0.026 0.000 1.175 50 A CA 1.108 53.126 52.037 -0.032 0.000 0.627 50 A CB -1.047 17.954 19.000 0.002 0.000 0.815 50 A HN 1.326 nan 8.150 nan 0.000 0.443 51 G N -0.182 108.617 108.800 -0.002 0.000 2.643 51 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.280 51 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.280 51 G C -0.109 174.835 174.900 0.072 0.000 1.120 51 G CA -0.053 45.070 45.100 0.039 0.000 1.165 51 G HN 1.534 nan 8.290 nan 0.000 0.540 52 L N -0.261 121.025 121.223 0.105 0.000 2.385 52 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 52 L C 1.132 178.060 176.870 0.097 0.000 1.106 52 L CA -0.168 54.733 54.840 0.100 0.000 0.856 52 L CB 0.718 42.837 42.059 0.100 0.000 1.186 52 L HN 0.478 nan 8.230 nan 0.000 0.453 53 A N 5.624 128.501 122.820 0.094 0.000 1.861 53 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 53 A C 1.312 178.938 177.584 0.070 0.000 1.322 53 A CA 0.593 52.669 52.037 0.065 0.000 0.601 53 A CB -0.145 18.881 19.000 0.043 0.000 0.966 53 A HN 0.865 nan 8.150 nan 0.000 0.471 54 R N -1.530 119.013 120.500 0.073 0.000 2.596 54 R HA 0.569 4.909 4.340 -0.000 0.000 0.267 54 R C -1.872 174.558 176.300 0.216 0.000 1.026 54 R CA -0.325 55.820 56.100 0.075 0.000 1.087 54 R CB 1.446 31.699 30.300 -0.079 0.000 1.132 54 R HN 0.215 nan 8.270 nan 0.000 0.531 55 V N 3.332 123.357 119.914 0.185 0.000 2.516 55 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 55 V C -1.353 174.844 176.094 0.171 0.000 0.992 55 V CA -0.804 61.609 62.300 0.189 0.000 0.857 55 V CB 1.276 33.171 31.823 0.121 0.000 1.047 55 V HN 0.843 nan 8.190 nan 0.000 0.455 56 D N 3.851 124.379 120.400 0.213 0.000 2.358 56 D HA 0.664 5.304 4.640 -0.000 0.000 0.244 56 D C -0.228 176.163 176.300 0.152 0.000 1.163 56 D CA 0.063 54.171 54.000 0.181 0.000 0.945 56 D CB 1.356 42.282 40.800 0.211 0.000 1.152 56 D HN 0.358 nan 8.370 nan 0.000 0.451 57 I N 0.422 121.096 120.570 0.174 0.000 2.649 57 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 57 I C -0.639 175.634 176.117 0.261 0.000 1.222 57 I CA -0.583 60.828 61.300 0.186 0.000 1.046 57 I CB 1.851 39.980 38.000 0.215 0.000 1.272 57 I HN 0.226 nan 8.210 nan 0.000 0.425 58 E N 5.351 125.662 120.200 0.186 0.000 2.320 58 E HA 0.748 5.098 4.350 -0.000 0.000 0.264 58 E C -1.080 175.569 176.600 0.082 0.000 0.923 58 E CA -1.037 55.488 56.400 0.208 0.000 0.796 58 E CB 2.920 32.699 29.700 0.131 0.000 1.262 58 E HN 0.421 nan 8.360 nan 0.000 0.428 59 R N -0.206 120.333 120.500 0.065 0.000 2.707 59 R HA 0.626 4.966 4.340 -0.000 0.000 0.272 59 R C -0.515 175.778 176.300 -0.012 0.000 1.011 59 R CA -0.275 55.770 56.100 -0.091 0.000 0.893 59 R CB 1.807 31.864 30.300 -0.406 0.000 1.233 59 R HN 0.578 nan 8.270 nan 0.000 0.464 60 A N 0.596 123.391 122.820 -0.042 0.000 1.853 60 A HA 0.720 5.040 4.320 -0.000 0.000 0.204 60 A C -0.536 177.033 177.584 -0.026 0.000 1.724 60 A CA 0.631 52.663 52.037 -0.009 0.000 1.105 60 A CB 0.840 19.837 19.000 -0.006 0.000 1.101 60 A HN 0.827 nan 8.150 nan 0.000 0.495 61 A N 0.050 122.837 122.820 -0.055 0.000 1.051 61 A HA 0.443 4.763 4.320 -0.000 0.000 0.199 61 A C -0.441 177.106 177.584 -0.062 0.000 0.940 61 A CA 0.179 52.181 52.037 -0.059 0.000 0.628 61 A CB -0.680 18.302 19.000 -0.030 0.000 0.521 61 A HN 0.689 nan 8.150 nan 0.000 0.327 62 D N -0.295 120.055 120.400 -0.083 0.000 3.028 62 D HA -0.140 4.500 4.640 -0.000 0.000 0.207 62 D C -0.159 176.101 176.300 -0.066 0.000 1.100 62 D CA 1.718 55.675 54.000 -0.072 0.000 0.995 62 D CB -1.187 39.581 40.800 -0.052 0.000 1.108 62 D HN 0.691 nan 8.370 nan 0.000 0.421 63 N N 0.149 118.805 118.700 -0.073 0.000 2.321 63 N HA 0.498 5.238 4.740 -0.000 0.000 0.299 63 N C -0.284 175.178 175.510 -0.081 0.000 1.048 63 N CA -0.345 52.670 53.050 -0.059 0.000 0.836 63 N CB 2.504 40.968 38.487 -0.038 0.000 1.269 63 N HN -0.134 nan 8.380 nan 0.000 0.486 64 V N 0.744 120.620 119.914 -0.063 0.000 2.558 64 V HA 0.336 4.456 4.120 -0.000 0.000 0.261 64 V C 0.093 176.174 176.094 -0.022 0.000 0.958 64 V CA -1.169 61.091 62.300 -0.066 0.000 0.852 64 V CB 0.923 32.697 31.823 -0.082 0.000 1.067 64 V HN 0.779 nan 8.190 nan 0.000 0.468 65 A N 2.894 125.714 122.820 0.001 0.000 2.496 65 A HA 0.449 4.769 4.320 -0.000 0.000 0.278 65 A C 0.227 177.831 177.584 0.033 0.000 1.137 65 A CA 0.234 52.282 52.037 0.018 0.000 0.805 65 A CB 0.031 19.051 19.000 0.033 0.000 1.077 65 A HN 0.752 nan 8.150 nan 0.000 0.513 66 V N 4.735 124.659 119.914 0.018 0.000 2.180 66 V HA 0.091 4.211 4.120 -0.000 0.000 0.265 66 V C 0.515 176.610 176.094 0.001 0.000 1.214 66 V CA -0.234 62.081 62.300 0.025 0.000 1.130 66 V CB 0.117 31.951 31.823 0.018 0.000 1.266 66 V HN 0.827 nan 8.190 nan 0.000 0.473 67 T N 2.950 117.501 114.554 -0.005 0.000 2.775 67 T HA 0.186 4.536 4.350 -0.000 0.000 0.281 67 T C 0.252 174.846 174.700 -0.177 0.000 0.908 67 T CA 0.221 62.261 62.100 -0.099 0.000 1.123 67 T CB 0.552 69.362 68.868 -0.096 0.000 0.879 67 T HN 0.233 nan 8.240 nan 0.000 0.547 68 V N 5.991 125.805 119.914 -0.166 0.000 2.461 68 V HA 0.162 4.282 4.120 -0.000 0.000 0.275 68 V C 0.456 176.408 176.094 -0.236 0.000 1.047 68 V CA -0.688 61.546 62.300 -0.111 0.000 0.955 68 V CB 0.423 32.227 31.823 -0.031 0.000 0.988 68 V HN 0.791 nan 8.190 nan 0.000 0.471 69 H N 4.007 123.097 119.070 0.033 0.000 2.488 69 H HA 0.674 5.230 4.556 -0.000 0.000 0.322 69 H C -0.570 174.774 175.328 0.027 0.000 1.078 69 H CA -0.281 55.784 56.048 0.029 0.000 1.260 69 H CB 1.942 31.723 29.762 0.031 0.000 1.425 69 H HN 0.403 nan 8.280 nan 0.000 0.471 70 V N 0.790 120.765 119.914 0.102 0.000 3.206 70 V HA 0.331 4.451 4.120 -0.000 0.000 0.305 70 V C 0.595 176.718 176.094 0.049 0.000 1.257 70 V CA -0.566 61.773 62.300 0.066 0.000 1.057 70 V CB 1.936 33.780 31.823 0.035 0.000 1.075 70 V HN 0.837 nan 8.190 nan 0.000 0.443 71 A N 0.642 123.480 122.820 0.030 0.000 2.169 71 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 71 A C 0.801 178.388 177.584 0.004 0.000 1.168 71 A CA 0.422 52.470 52.037 0.017 0.000 0.813 71 A CB 0.077 19.082 19.000 0.008 0.000 0.861 71 A HN 0.719 nan 8.150 nan 0.000 0.481 72 K N 0.362 120.762 120.400 -0.001 0.000 2.954 72 K HA 0.213 4.533 4.320 -0.000 0.000 0.171 72 K C -2.301 174.294 176.600 -0.008 0.000 1.079 72 K CA -1.544 54.737 56.287 -0.010 0.000 0.908 72 K CB 1.531 34.016 32.500 -0.024 0.000 1.142 72 K HN 0.090 nan 8.250 nan 0.000 0.613 73 P HA -0.240 nan 4.420 nan 0.000 0.218 73 P C 1.383 178.678 177.300 -0.008 0.000 1.146 73 P CA 1.413 64.510 63.100 -0.006 0.000 0.820 73 P CB 0.211 31.908 31.700 -0.006 0.000 0.778 74 G N 0.205 108.999 108.800 -0.009 0.000 2.532 74 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.222 74 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.222 74 G C 1.480 176.373 174.900 -0.011 0.000 1.102 74 G CA 0.865 45.959 45.100 -0.010 0.000 0.742 74 G HN 0.311 nan 8.290 nan 0.000 0.577 75 V N -0.015 119.892 119.914 -0.013 0.000 3.506 75 V HA 0.022 4.142 4.120 -0.000 0.000 0.263 75 V C 2.535 178.625 176.094 -0.007 0.000 1.203 75 V CA 0.772 63.064 62.300 -0.013 0.000 1.133 75 V CB 0.542 32.352 31.823 -0.021 0.000 0.802 75 V HN 0.237 nan 8.190 nan 0.000 0.459 76 V N -0.577 119.334 119.914 -0.005 0.000 2.500 76 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 76 V C 2.284 178.375 176.094 -0.005 0.000 1.039 76 V CA 0.978 63.276 62.300 -0.003 0.000 1.053 76 V CB -0.281 31.540 31.823 -0.005 0.000 0.695 76 V HN 0.304 nan 8.190 nan 0.000 0.463 77 I N 0.461 121.026 120.570 -0.007 0.000 2.133 77 I HA 0.137 4.307 4.170 -0.000 0.000 0.238 77 I C 1.535 177.649 176.117 -0.006 0.000 1.074 77 I CA 2.121 63.417 61.300 -0.007 0.000 1.342 77 I CB -1.532 36.464 38.000 -0.008 0.000 1.053 77 I HN 0.535 nan 8.210 nan 0.000 0.404 78 G N 0.728 109.524 108.800 -0.006 0.000 2.512 78 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 78 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 78 G C -0.003 174.894 174.900 -0.005 0.000 1.295 78 G CA -0.582 44.515 45.100 -0.005 0.000 0.934 78 G HN 0.317 nan 8.290 nan 0.000 0.554 79 R N 1.360 121.857 120.500 -0.005 0.000 2.606 79 R HA 0.360 4.700 4.340 -0.000 0.000 0.276 79 R C 1.766 178.064 176.300 -0.004 0.000 1.416 79 R CA 1.350 57.448 56.100 -0.004 0.000 1.064 79 R CB -0.574 29.723 30.300 -0.004 0.000 1.117 79 R HN 2.165 nan 8.270 nan 0.000 0.543 80 G N 1.230 110.027 108.800 -0.004 0.000 2.412 80 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 80 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 80 G C 0.744 175.642 174.900 -0.005 0.000 1.038 80 G CA 0.453 45.551 45.100 -0.004 0.000 0.628 80 G HN 0.870 nan 8.290 nan 0.000 0.531 81 G N -0.983 107.814 108.800 -0.005 0.000 4.199 81 G HA2 0.236 4.196 3.960 -0.000 0.000 0.220 81 G HA3 0.236 4.196 3.960 -0.000 0.000 0.220 81 G C 0.345 175.242 174.900 -0.004 0.000 0.841 81 G CA 0.944 46.041 45.100 -0.005 0.000 0.973 81 G HN 0.628 nan 8.290 nan 0.000 0.743 82 E N 0.652 120.850 120.200 -0.004 0.000 2.347 82 E HA 0.059 4.409 4.350 -0.000 0.000 0.196 82 E C 2.180 178.779 176.600 -0.002 0.000 1.008 82 E CA 1.204 57.602 56.400 -0.003 0.000 0.852 82 E CB 0.099 29.797 29.700 -0.003 0.000 0.783 82 E HN 0.462 nan 8.360 nan 0.000 0.505 83 R N 0.200 120.698 120.500 -0.003 0.000 2.055 83 R HA 0.212 4.552 4.340 -0.000 0.000 0.221 83 R C 2.102 178.401 176.300 -0.002 0.000 1.154 83 R CA 1.127 57.226 56.100 -0.002 0.000 0.975 83 R CB -0.819 29.480 30.300 -0.002 0.000 0.869 83 R HN 0.308 nan 8.270 nan 0.000 0.437 84 I N 1.008 121.575 120.570 -0.004 0.000 3.164 84 I HA -0.128 4.042 4.170 -0.000 0.000 0.278 84 I C 1.397 177.511 176.117 -0.005 0.000 1.320 84 I CA 0.686 61.983 61.300 -0.005 0.000 1.422 84 I CB -0.023 37.973 38.000 -0.007 0.000 1.066 84 I HN 0.144 nan 8.210 nan 0.000 0.503 85 R N -0.117 120.381 120.500 -0.004 0.000 2.142 85 R HA 0.052 4.392 4.340 -0.000 0.000 0.204 85 R C 1.726 178.024 176.300 -0.003 0.000 1.059 85 R CA 1.377 57.474 56.100 -0.004 0.000 1.055 85 R CB -0.710 29.588 30.300 -0.004 0.000 0.976 85 R HN 0.192 nan 8.270 nan 0.000 0.483 86 V N 1.741 121.654 119.914 -0.002 0.000 2.759 86 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 86 V C 2.094 178.188 176.094 0.000 0.000 1.080 86 V CA 1.344 63.644 62.300 -0.001 0.000 1.101 86 V CB -0.514 31.309 31.823 0.001 0.000 0.698 86 V HN 0.203 nan 8.190 nan 0.000 0.477 87 L N -0.510 120.714 121.223 0.000 0.000 2.071 87 L HA -0.004 4.336 4.340 -0.000 0.000 0.201 87 L C 2.690 179.559 176.870 -0.001 0.000 1.076 87 L CA 1.152 55.993 54.840 0.002 0.000 0.755 87 L CB -0.624 41.436 42.059 0.003 0.000 0.915 87 L HN 0.098 nan 8.230 nan 0.000 0.445 88 R N 0.090 120.588 120.500 -0.004 0.000 2.226 88 R HA -0.238 4.102 4.340 -0.000 0.000 0.246 88 R C 2.039 178.335 176.300 -0.007 0.000 1.161 88 R CA 1.298 57.394 56.100 -0.006 0.000 0.997 88 R CB -0.234 30.062 30.300 -0.008 0.000 0.870 88 R HN 0.311 nan 8.270 nan 0.000 0.465 89 E N 0.864 121.061 120.200 -0.005 0.000 2.016 89 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 89 E C 1.742 178.339 176.600 -0.005 0.000 0.985 89 E CA 1.201 57.598 56.400 -0.005 0.000 0.802 89 E CB 0.068 29.766 29.700 -0.004 0.000 0.762 89 E HN 0.151 nan 8.360 nan 0.000 0.448 90 E N 0.818 121.017 120.200 -0.002 0.000 2.108 90 E HA -0.261 4.089 4.350 -0.000 0.000 0.203 90 E C 2.313 178.910 176.600 -0.004 0.000 1.022 90 E CA 1.208 57.607 56.400 -0.001 0.000 0.823 90 E CB -0.724 28.978 29.700 0.003 0.000 0.744 90 E HN 0.359 nan 8.360 nan 0.000 0.456 91 L N 0.705 121.925 121.223 -0.005 0.000 1.941 91 L HA -0.285 4.055 4.340 -0.000 0.000 0.224 91 L C 2.412 179.273 176.870 -0.015 0.000 1.081 91 L CA 2.578 57.412 54.840 -0.010 0.000 0.784 91 L CB -0.445 41.608 42.059 -0.011 0.000 0.894 91 L HN 0.132 nan 8.230 nan 0.000 0.436 92 A N -0.838 121.972 122.820 -0.017 0.000 1.969 92 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 92 A C 2.197 179.771 177.584 -0.018 0.000 1.169 92 A CA 1.457 53.482 52.037 -0.020 0.000 0.635 92 A CB -0.459 18.529 19.000 -0.019 0.000 0.810 92 A HN 0.488 nan 8.150 nan 0.000 0.445 93 K N -0.598 119.794 120.400 -0.013 0.000 2.063 93 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 93 K C 1.863 178.457 176.600 -0.011 0.000 1.048 93 K CA 1.280 57.561 56.287 -0.011 0.000 0.928 93 K CB -0.759 31.737 32.500 -0.007 0.000 0.713 93 K HN 0.464 nan 8.250 nan 0.000 0.442 94 L N 0.874 122.091 121.223 -0.010 0.000 2.004 94 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 94 L C 2.437 179.298 176.870 -0.016 0.000 1.089 94 L CA 2.277 57.111 54.840 -0.009 0.000 0.756 94 L CB -1.246 40.810 42.059 -0.005 0.000 0.900 94 L HN 0.399 nan 8.230 nan 0.000 0.440 95 T N -2.369 112.172 114.554 -0.021 0.000 2.456 95 T HA 0.126 4.476 4.350 -0.000 0.000 0.235 95 T C 1.342 176.021 174.700 -0.036 0.000 1.299 95 T CA 1.121 63.201 62.100 -0.033 0.000 1.429 95 T CB -1.063 67.779 68.868 -0.044 0.000 0.916 95 T HN 0.617 nan 8.240 nan 0.000 0.387 96 G N 0.121 108.897 108.800 -0.039 0.000 4.106 96 G HA2 0.119 4.079 3.960 -0.000 0.000 0.220 96 G HA3 0.119 4.079 3.960 -0.000 0.000 0.220 96 G C -0.180 174.695 174.900 -0.042 0.000 0.853 96 G CA -0.425 44.652 45.100 -0.038 0.000 0.920 96 G HN 0.722 nan 8.290 nan 0.000 0.715 97 K N 1.031 121.403 120.400 -0.047 0.000 2.156 97 K HA 0.540 4.860 4.320 -0.000 0.000 0.250 97 K C -1.032 175.544 176.600 -0.039 0.000 0.955 97 K CA -0.937 55.321 56.287 -0.049 0.000 0.855 97 K CB 1.394 33.854 32.500 -0.066 0.000 1.101 97 K HN 0.013 nan 8.250 nan 0.000 0.434 98 N N 1.614 120.293 118.700 -0.035 0.000 2.457 98 N HA 0.267 5.007 4.740 -0.000 0.000 0.250 98 N C -0.563 174.930 175.510 -0.028 0.000 0.982 98 N CA -0.375 52.659 53.050 -0.027 0.000 0.941 98 N CB 1.577 40.050 38.487 -0.023 0.000 1.120 98 N HN 0.466 nan 8.380 nan 0.000 0.505 99 V N -1.081 118.817 119.914 -0.026 0.000 2.971 99 V HA 0.805 4.925 4.120 -0.000 0.000 0.309 99 V C 0.187 176.270 176.094 -0.018 0.000 1.130 99 V CA -1.335 60.951 62.300 -0.024 0.000 0.964 99 V CB 1.319 33.122 31.823 -0.033 0.000 1.029 99 V HN 0.588 nan 8.190 nan 0.000 0.427 100 A N 3.386 126.197 122.820 -0.015 0.000 2.561 100 A HA 0.486 4.806 4.320 -0.000 0.000 0.234 100 A C 0.025 177.601 177.584 -0.012 0.000 1.055 100 A CA 0.186 52.215 52.037 -0.012 0.000 0.756 100 A CB 0.015 19.009 19.000 -0.009 0.000 0.986 100 A HN 1.577 nan 8.150 nan 0.000 0.505 101 L N 3.917 125.132 121.223 -0.014 0.000 2.637 101 L HA 0.200 4.540 4.340 -0.000 0.000 0.241 101 L C 0.196 177.052 176.870 -0.023 0.000 1.398 101 L CA -0.364 54.467 54.840 -0.015 0.000 0.895 101 L CB -0.504 41.549 42.059 -0.011 0.000 1.183 101 L HN 0.938 nan 8.230 nan 0.000 0.497 102 N N 0.401 119.083 118.700 -0.031 0.000 2.178 102 N HA 0.128 4.868 4.740 -0.000 0.000 0.222 102 N C -0.651 174.820 175.510 -0.066 0.000 1.350 102 N CA -0.085 52.938 53.050 -0.046 0.000 0.874 102 N CB 0.802 39.258 38.487 -0.053 0.000 1.086 102 N HN 0.101 nan 8.380 nan 0.000 0.452 103 V N 1.115 120.981 119.914 -0.079 0.000 2.757 103 V HA 0.064 4.184 4.120 -0.000 0.000 0.262 103 V C -0.811 175.224 176.094 -0.098 0.000 0.971 103 V CA -0.602 61.644 62.300 -0.089 0.000 0.906 103 V CB 1.246 33.041 31.823 -0.046 0.000 1.056 103 V HN 0.526 nan 8.190 nan 0.000 0.489 104 Q N 2.962 122.652 119.800 -0.184 0.000 2.274 104 Q HA 0.375 4.715 4.340 -0.000 0.000 0.256 104 Q C -0.045 175.942 176.000 -0.021 0.000 0.927 104 Q CA 0.021 55.753 55.803 -0.117 0.000 0.939 104 Q CB 1.993 30.610 28.738 -0.202 0.000 1.201 104 Q HN 0.843 nan 8.270 nan 0.000 0.426 105 E N 1.894 122.109 120.200 0.024 0.000 2.313 105 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 105 E C -0.939 175.708 176.600 0.079 0.000 1.038 105 E CA -0.528 55.898 56.400 0.043 0.000 0.863 105 E CB 1.066 30.780 29.700 0.024 0.000 1.060 105 E HN 0.250 nan 8.360 nan 0.000 0.402 106 V N 4.598 124.556 119.914 0.074 0.000 2.385 106 V HA 0.057 4.177 4.120 -0.000 0.000 0.269 106 V C -0.619 175.498 176.094 0.038 0.000 1.043 106 V CA -0.629 61.711 62.300 0.067 0.000 0.906 106 V CB 0.890 32.750 31.823 0.061 0.000 0.995 106 V HN 0.632 nan 8.190 nan 0.000 0.467 107 Q N 5.014 124.834 119.800 0.033 0.000 2.381 107 Q HA 0.349 4.689 4.340 -0.000 0.000 0.243 107 Q C 0.341 176.349 176.000 0.013 0.000 1.154 107 Q CA 0.211 56.026 55.803 0.020 0.000 0.899 107 Q CB -0.253 28.496 28.738 0.018 0.000 1.396 107 Q HN 0.687 nan 8.270 nan 0.000 0.485 108 N N 2.617 121.323 118.700 0.010 0.000 2.596 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.274 108 N C -2.316 173.198 175.510 0.006 0.000 1.258 108 N CA 0.038 53.091 53.050 0.006 0.000 0.636 108 N CB 0.201 38.690 38.487 0.004 0.000 0.928 108 N HN 0.409 nan 8.380 nan 0.000 0.540 109 P HA 0.047 nan 4.420 nan 0.000 0.252 109 P C 0.092 177.392 177.300 -0.000 0.000 1.265 109 P CA 0.569 63.672 63.100 0.004 0.000 0.775 109 P CB -0.015 31.686 31.700 0.001 0.000 1.128 110 N N -0.377 118.323 118.700 0.001 0.000 2.321 110 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 110 N C 0.838 176.352 175.510 0.007 0.000 1.141 110 N CA 0.072 53.123 53.050 0.002 0.000 0.864 110 N CB 0.122 38.611 38.487 0.003 0.000 1.100 110 N HN 0.113 nan 8.380 nan 0.000 0.510 111 L N -1.749 119.477 121.223 0.005 0.000 3.360 111 L HA 0.301 4.641 4.340 -0.000 0.000 0.303 111 L C 0.267 177.141 176.870 0.007 0.000 1.218 111 L CA 0.079 54.923 54.840 0.007 0.000 1.059 111 L CB 0.687 42.747 42.059 0.001 0.000 1.468 111 L HN -0.032 nan 8.230 nan 0.000 0.614 112 S N 0.700 116.401 115.700 0.002 0.000 2.464 112 S HA 0.466 4.936 4.470 -0.000 0.000 0.313 112 S C 1.256 175.848 174.600 -0.013 0.000 1.078 112 S CA 0.214 58.412 58.200 -0.004 0.000 1.096 112 S CB 1.275 64.475 63.200 -0.000 0.000 1.032 112 S HN 0.299 nan 8.310 nan 0.000 0.498 113 A N 7.634 130.444 122.820 -0.017 0.000 1.892 113 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 113 A C -0.558 176.969 177.584 -0.095 0.000 1.188 113 A CA 1.626 53.631 52.037 -0.053 0.000 0.631 113 A CB -1.770 17.191 19.000 -0.064 0.000 0.822 113 A HN 0.652 nan 8.150 nan 0.000 0.447 114 P HA -0.150 nan 4.420 nan 0.000 0.216 114 P C 1.420 178.689 177.300 -0.052 0.000 1.150 114 P CA 0.975 64.034 63.100 -0.069 0.000 0.843 114 P CB -0.087 31.603 31.700 -0.017 0.000 0.787 115 L N -1.425 119.780 121.223 -0.029 0.000 2.049 115 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 115 L C 2.312 179.161 176.870 -0.035 0.000 1.074 115 L CA 1.030 55.861 54.840 -0.015 0.000 0.749 115 L CB -1.232 40.826 42.059 -0.003 0.000 0.907 115 L HN -0.200 nan 8.230 nan 0.000 0.439 116 V N 0.547 120.438 119.914 -0.038 0.000 2.511 116 V HA -0.367 3.753 4.120 -0.000 0.000 0.257 116 V C 2.644 178.700 176.094 -0.063 0.000 1.088 116 V CA 1.943 64.219 62.300 -0.040 0.000 1.098 116 V CB -1.240 30.568 31.823 -0.024 0.000 0.674 116 V HN 0.517 nan 8.190 nan 0.000 0.470 117 A N -1.091 121.671 122.820 -0.098 0.000 1.898 117 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 117 A C 2.205 179.707 177.584 -0.136 0.000 1.183 117 A CA 1.328 53.278 52.037 -0.146 0.000 0.622 117 A CB -0.373 18.488 19.000 -0.231 0.000 0.824 117 A HN 0.552 nan 8.150 nan 0.000 0.444 118 Q N -0.675 119.071 119.800 -0.091 0.000 2.096 118 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 118 Q C 2.324 178.304 176.000 -0.032 0.000 0.982 118 Q CA 1.746 57.527 55.803 -0.037 0.000 0.850 118 Q CB -0.198 28.579 28.738 0.066 0.000 0.901 118 Q HN 0.679 nan 8.270 nan 0.000 0.422 119 R N 0.169 120.640 120.500 -0.048 0.000 2.103 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 119 R C 2.133 178.367 176.300 -0.109 0.000 1.132 119 R CA 1.956 58.012 56.100 -0.074 0.000 0.925 119 R CB -0.447 29.812 30.300 -0.068 0.000 0.842 119 R HN 0.111 nan 8.270 nan 0.000 0.430 120 V N 1.199 121.054 119.914 -0.098 0.000 2.287 120 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 120 V C 2.552 178.586 176.094 -0.099 0.000 1.053 120 V CA 2.022 64.264 62.300 -0.097 0.000 1.027 120 V CB -0.986 30.800 31.823 -0.062 0.000 0.646 120 V HN 0.634 nan 8.190 nan 0.000 0.447 121 A N -0.581 122.178 122.820 -0.102 0.000 1.908 121 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 121 A C 2.193 179.734 177.584 -0.072 0.000 1.181 121 A CA 2.093 54.072 52.037 -0.096 0.000 0.627 121 A CB -0.518 18.402 19.000 -0.133 0.000 0.818 121 A HN 0.635 nan 8.150 nan 0.000 0.445 122 E N -0.431 119.728 120.200 -0.069 0.000 2.023 122 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 122 E C 2.349 178.878 176.600 -0.118 0.000 1.003 122 E CA 1.538 57.901 56.400 -0.062 0.000 0.809 122 E CB -0.292 29.371 29.700 -0.062 0.000 0.755 122 E HN 0.726 nan 8.360 nan 0.000 0.449 123 Q N 0.301 119.954 119.800 -0.244 0.000 2.118 123 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 123 Q C 2.355 178.292 176.000 -0.106 0.000 0.998 123 Q CA 1.555 57.076 55.803 -0.469 0.000 0.872 123 Q CB -0.389 27.893 28.738 -0.760 0.000 0.925 123 Q HN 0.392 nan 8.270 nan 0.000 0.414 124 I N 0.739 121.294 120.570 -0.025 0.000 2.264 124 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 124 I C 1.899 178.061 176.117 0.075 0.000 1.111 124 I CA 1.240 62.586 61.300 0.076 0.000 1.382 124 I CB -0.252 37.778 38.000 0.051 0.000 1.060 124 I HN 0.239 nan 8.210 nan 0.000 0.418 125 E N 0.517 120.729 120.200 0.020 0.000 2.418 125 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 125 E C 0.886 177.511 176.600 0.042 0.000 1.026 125 E CA 0.371 56.774 56.400 0.006 0.000 0.862 125 E CB 0.112 29.804 29.700 -0.014 0.000 0.799 125 E HN 0.413 nan 8.360 nan 0.000 0.518 126 R N 0.676 121.229 120.500 0.089 0.000 3.311 126 R HA 0.246 4.586 4.340 -0.000 0.000 0.332 126 R C -0.469 175.959 176.300 0.213 0.000 1.317 126 R CA -0.281 55.904 56.100 0.141 0.000 1.192 126 R CB 0.193 30.591 30.300 0.164 0.000 1.454 126 R HN -0.037 nan 8.270 nan 0.000 0.605 127 R N 0.047 120.647 120.500 0.167 0.000 3.314 127 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 127 R C -0.284 176.121 176.300 0.176 0.000 0.954 127 R CA 0.604 56.801 56.100 0.162 0.000 0.645 127 R CB -1.536 28.830 30.300 0.110 0.000 1.022 127 R HN 0.241 nan 8.270 nan 0.000 0.468 128 F N -0.038 119.936 119.950 0.040 0.000 2.352 128 F HA 0.434 4.961 4.527 -0.000 0.000 0.304 128 F C 1.086 176.903 175.800 0.028 0.000 1.215 128 F CA -0.041 57.975 58.000 0.028 0.000 1.121 128 F CB 0.584 39.597 39.000 0.022 0.000 1.329 128 F HN 0.138 nan 8.300 nan 0.000 0.528 129 A N 1.914 124.800 122.820 0.110 0.000 2.391 129 A HA 0.444 4.764 4.320 -0.000 0.000 0.316 129 A C 0.719 178.402 177.584 0.164 0.000 1.381 129 A CA -0.513 51.571 52.037 0.078 0.000 0.998 129 A CB -0.239 18.746 19.000 -0.026 0.000 1.147 129 A HN 0.666 nan 8.150 nan 0.000 0.545 130 V N 3.267 123.258 119.914 0.129 0.000 2.220 130 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 130 V C 2.755 178.898 176.094 0.081 0.000 1.056 130 V CA 2.566 64.931 62.300 0.109 0.000 1.016 130 V CB -0.839 31.034 31.823 0.083 0.000 0.639 130 V HN 1.003 nan 8.190 nan 0.000 0.446 131 R N 0.008 120.537 120.500 0.049 0.000 2.133 131 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 131 R C 2.390 178.711 176.300 0.035 0.000 1.151 131 R CA 1.897 58.011 56.100 0.023 0.000 0.971 131 R CB -0.590 29.708 30.300 -0.004 0.000 0.866 131 R HN 0.454 nan 8.270 nan 0.000 0.447 132 R N -0.773 119.762 120.500 0.058 0.000 2.057 132 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 132 R C 2.082 178.444 176.300 0.104 0.000 1.136 132 R CA 1.274 57.418 56.100 0.072 0.000 0.952 132 R CB -0.466 29.881 30.300 0.078 0.000 0.848 132 R HN 0.308 nan 8.270 nan 0.000 0.430 133 A N 1.636 124.550 122.820 0.157 0.000 1.881 133 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 133 A C 2.174 179.797 177.584 0.065 0.000 1.215 133 A CA 2.036 54.147 52.037 0.123 0.000 0.648 133 A CB -0.887 18.178 19.000 0.108 0.000 0.832 133 A HN 0.365 nan 8.150 nan 0.000 0.455 134 I N -1.046 119.562 120.570 0.063 0.000 2.163 134 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 134 I C 2.614 178.764 176.117 0.054 0.000 1.085 134 I CA 2.026 63.361 61.300 0.059 0.000 1.347 134 I CB -0.340 37.700 38.000 0.066 0.000 1.044 134 I HN 0.351 nan 8.210 nan 0.000 0.408 135 K N 0.383 120.809 120.400 0.044 0.000 2.097 135 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 135 K C 2.201 178.825 176.600 0.040 0.000 1.049 135 K CA 1.317 57.624 56.287 0.033 0.000 0.933 135 K CB 0.054 32.565 32.500 0.019 0.000 0.717 135 K HN 0.390 nan 8.250 nan 0.000 0.442 136 Q N -0.248 119.580 119.800 0.047 0.000 1.965 136 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 136 Q C 2.217 178.239 176.000 0.036 0.000 0.981 136 Q CA 1.263 57.093 55.803 0.045 0.000 0.834 136 Q CB -0.281 28.492 28.738 0.059 0.000 0.900 136 Q HN 0.308 nan 8.270 nan 0.000 0.426 137 A N 1.014 123.854 122.820 0.032 0.000 1.894 137 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 137 A C 2.424 180.031 177.584 0.038 0.000 1.237 137 A CA 2.330 54.382 52.037 0.024 0.000 0.660 137 A CB -1.386 17.625 19.000 0.019 0.000 0.835 137 A HN 0.246 nan 8.150 nan 0.000 0.461 138 V N -0.400 119.546 119.914 0.053 0.000 2.317 138 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 138 V C 2.754 178.880 176.094 0.053 0.000 1.065 138 V CA 2.680 65.020 62.300 0.066 0.000 1.049 138 V CB -0.875 30.996 31.823 0.080 0.000 0.651 138 V HN 0.725 nan 8.190 nan 0.000 0.450 139 Q N 0.137 119.963 119.800 0.043 0.000 2.002 139 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 139 Q C 2.369 178.387 176.000 0.030 0.000 0.988 139 Q CA 1.942 57.766 55.803 0.035 0.000 0.843 139 Q CB -0.345 28.411 28.738 0.030 0.000 0.908 139 Q HN 0.538 nan 8.270 nan 0.000 0.420 140 R N -0.884 119.632 120.500 0.026 0.000 2.112 140 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 140 R C 2.241 178.553 176.300 0.021 0.000 1.137 140 R CA 1.822 57.934 56.100 0.020 0.000 0.944 140 R CB -0.839 29.470 30.300 0.014 0.000 0.857 140 R HN 0.195 nan 8.270 nan 0.000 0.435 141 V N 0.879 120.809 119.914 0.027 0.000 2.490 141 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 141 V C 2.315 178.428 176.094 0.032 0.000 1.061 141 V CA 1.431 63.749 62.300 0.031 0.000 1.064 141 V CB -0.342 31.508 31.823 0.044 0.000 0.670 141 V HN 0.308 nan 8.190 nan 0.000 0.461 142 M N -0.723 118.899 119.600 0.038 0.000 2.349 142 M HA -0.037 4.443 4.480 -0.000 0.000 0.266 142 M C 2.114 178.428 176.300 0.023 0.000 1.076 142 M CA 1.208 56.529 55.300 0.036 0.000 1.126 142 M CB -0.907 31.719 32.600 0.044 0.000 1.392 142 M HN 0.373 nan 8.290 nan 0.000 0.440 143 E N 0.717 120.930 120.200 0.020 0.000 2.031 143 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 143 E C 1.215 177.820 176.600 0.009 0.000 0.994 143 E CA 1.319 57.727 56.400 0.014 0.000 0.800 143 E CB -0.001 29.707 29.700 0.014 0.000 0.752 143 E HN 0.282 nan 8.360 nan 0.000 0.447 144 S N -0.448 115.257 115.700 0.008 0.000 2.954 144 S HA 0.198 4.668 4.470 -0.000 0.000 0.234 144 S C 1.047 175.645 174.600 -0.003 0.000 0.978 144 S CA 0.568 58.770 58.200 0.003 0.000 1.045 144 S CB -0.377 62.825 63.200 0.004 0.000 0.807 144 S HN 0.559 nan 8.310 nan 0.000 0.508 145 G N 0.845 109.642 108.800 -0.004 0.000 2.159 145 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 145 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 145 G C 0.234 175.115 174.900 -0.032 0.000 0.977 145 G CA -0.090 45.000 45.100 -0.016 0.000 0.652 145 G HN 0.921 nan 8.290 nan 0.000 0.531 146 A N -0.326 122.480 122.820 -0.023 0.000 2.406 146 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 146 A C 1.290 178.839 177.584 -0.059 0.000 1.082 146 A CA 0.993 53.002 52.037 -0.045 0.000 0.786 146 A CB 0.307 19.310 19.000 0.004 0.000 1.029 146 A HN 0.355 nan 8.150 nan 0.000 0.495 147 K N 0.241 120.545 120.400 -0.160 0.000 2.400 147 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 147 K C 0.680 177.366 176.600 0.143 0.000 1.033 147 K CA 0.814 57.025 56.287 -0.127 0.000 1.021 147 K CB 0.238 32.439 32.500 -0.498 0.000 0.808 147 K HN 0.870 nan 8.250 nan 0.000 0.505 148 G N -0.106 108.812 108.800 0.196 0.000 2.519 148 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 148 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 148 G C -1.983 173.053 174.900 0.227 0.000 1.507 148 G CA -0.363 44.904 45.100 0.278 0.000 0.806 148 G HN 0.094 nan 8.290 nan 0.000 0.523 149 A N 0.370 123.300 122.820 0.183 0.000 2.608 149 A HA 0.940 5.260 4.320 -0.000 0.000 0.292 149 A C -1.102 176.580 177.584 0.163 0.000 1.066 149 A CA -0.524 51.618 52.037 0.174 0.000 0.676 149 A CB 2.294 21.374 19.000 0.133 0.000 1.277 149 A HN 1.226 nan 8.150 nan 0.000 0.413 150 K N 0.926 121.441 120.400 0.191 0.000 2.569 150 K HA 0.607 4.927 4.320 -0.000 0.000 0.259 150 K C -2.141 174.606 176.600 0.245 0.000 0.932 150 K CA -0.439 55.957 56.287 0.181 0.000 0.833 150 K CB 2.145 34.668 32.500 0.038 0.000 1.340 150 K HN 0.695 nan 8.250 nan 0.000 0.429 151 V N 4.698 124.748 119.914 0.226 0.000 2.735 151 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 151 V C -0.522 175.719 176.094 0.246 0.000 1.061 151 V CA -0.822 61.604 62.300 0.211 0.000 0.913 151 V CB 1.887 33.789 31.823 0.132 0.000 1.005 151 V HN 0.673 nan 8.190 nan 0.000 0.428 152 I N 3.705 124.411 120.570 0.227 0.000 2.503 152 I HA 0.434 4.604 4.170 -0.000 0.000 0.282 152 I C -0.832 175.390 176.117 0.175 0.000 1.059 152 I CA -0.592 60.853 61.300 0.243 0.000 1.081 152 I CB 1.965 40.104 38.000 0.231 0.000 1.210 152 I HN 0.264 nan 8.210 nan 0.000 0.450 153 V N 4.784 124.792 119.914 0.157 0.000 2.532 153 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 153 V C 0.083 176.257 176.094 0.134 0.000 1.041 153 V CA -0.281 62.086 62.300 0.111 0.000 0.926 153 V CB 1.969 33.843 31.823 0.084 0.000 0.992 153 V HN 0.877 nan 8.190 nan 0.000 0.457 154 S N 2.383 118.159 115.700 0.126 0.000 2.543 154 S HA 0.963 5.433 4.470 -0.000 0.000 0.271 154 S C -0.415 174.255 174.600 0.117 0.000 1.148 154 S CA 0.064 58.339 58.200 0.125 0.000 0.914 154 S CB 1.935 65.217 63.200 0.137 0.000 1.096 154 S HN 1.891 nan 8.310 nan 0.000 0.471 155 G N 2.000 110.862 108.800 0.104 0.000 2.302 155 G HA2 0.128 4.088 3.960 -0.000 0.000 0.264 155 G HA3 0.128 4.088 3.960 -0.000 0.000 0.264 155 G C -1.255 173.699 174.900 0.089 0.000 1.335 155 G CA -1.140 44.025 45.100 0.108 0.000 0.982 155 G HN 0.706 nan 8.290 nan 0.000 0.473 156 R N 0.604 121.170 120.500 0.111 0.000 4.874 156 R HA 0.126 4.466 4.340 -0.000 0.000 0.173 156 R C 0.733 176.999 176.300 -0.055 0.000 2.034 156 R CA -0.018 56.088 56.100 0.010 0.000 1.630 156 R CB -1.018 29.277 30.300 -0.009 0.000 1.372 156 R HN 0.411 nan 8.270 nan 0.000 0.843 157 I N 1.146 121.719 120.570 0.005 0.000 2.996 157 I HA -0.212 3.958 4.170 -0.000 0.000 0.310 157 I C 1.366 177.441 176.117 -0.071 0.000 1.225 157 I CA 1.208 62.514 61.300 0.011 0.000 1.442 157 I CB 0.179 38.193 38.000 0.022 0.000 1.334 157 I HN 0.716 nan 8.210 nan 0.000 0.550 158 G N 4.741 113.518 108.800 -0.038 0.000 2.198 158 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 158 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 158 G C 1.000 175.729 174.900 -0.284 0.000 1.025 158 G CA 0.455 45.508 45.100 -0.078 0.000 0.769 158 G HN 1.625 nan 8.290 nan 0.000 0.507 159 G N -1.400 106.936 108.800 -0.773 0.000 2.175 159 G HA2 0.092 4.052 3.960 -0.000 0.000 0.265 159 G HA3 0.092 4.052 3.960 -0.000 0.000 0.265 159 G C 1.217 175.726 174.900 -0.652 0.000 0.979 159 G CA 1.261 45.477 45.100 -1.473 0.000 0.663 159 G HN 2.402 nan 8.290 nan 0.000 0.533 160 A N -0.451 122.144 122.820 -0.376 0.000 2.609 160 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 160 A C 1.261 178.746 177.584 -0.165 0.000 1.092 160 A CA 1.625 53.545 52.037 -0.195 0.000 0.780 160 A CB 0.115 19.043 19.000 -0.120 0.000 1.031 160 A HN 0.652 nan 8.150 nan 0.000 0.515 161 E N -1.119 119.026 120.200 -0.092 0.000 2.216 161 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 161 E C 0.453 177.034 176.600 -0.032 0.000 0.973 161 E CA 0.454 56.821 56.400 -0.055 0.000 0.851 161 E CB 0.169 29.848 29.700 -0.035 0.000 0.804 161 E HN 0.632 nan 8.360 nan 0.000 0.477 162 Q N 0.932 120.714 119.800 -0.030 0.000 2.390 162 Q HA 0.364 4.704 4.340 -0.000 0.000 0.249 162 Q C -1.147 174.849 176.000 -0.006 0.000 0.996 162 Q CA -0.310 55.486 55.803 -0.012 0.000 0.899 162 Q CB 1.184 29.917 28.738 -0.009 0.000 1.216 162 Q HN 0.217 nan 8.270 nan 0.000 0.465 163 A N 4.984 127.809 122.820 0.009 0.000 2.561 163 A HA 0.369 4.689 4.320 -0.000 0.000 0.234 163 A C -0.240 177.362 177.584 0.030 0.000 1.055 163 A CA 0.314 52.367 52.037 0.025 0.000 0.756 163 A CB 0.151 19.176 19.000 0.042 0.000 0.986 163 A HN 0.893 nan 8.150 nan 0.000 0.505 164 R N 0.272 120.796 120.500 0.040 0.000 2.870 164 R HA 0.803 5.143 4.340 -0.000 0.000 0.262 164 R C -1.513 174.832 176.300 0.075 0.000 1.112 164 R CA -0.915 55.214 56.100 0.048 0.000 0.976 164 R CB 1.356 31.674 30.300 0.030 0.000 1.261 164 R HN 0.450 nan 8.270 nan 0.000 0.453 165 T N 1.316 115.926 114.554 0.093 0.000 3.066 165 T HA 0.243 4.593 4.350 -0.000 0.000 0.318 165 T C -1.147 173.654 174.700 0.169 0.000 0.979 165 T CA -0.676 61.508 62.100 0.141 0.000 1.025 165 T CB 1.273 70.242 68.868 0.168 0.000 1.002 165 T HN 0.390 nan 8.240 nan 0.000 0.453 166 E N 3.163 123.446 120.200 0.138 0.000 2.214 166 E HA 0.594 4.944 4.350 -0.000 0.000 0.274 166 E C -0.673 176.044 176.600 0.194 0.000 0.977 166 E CA -0.975 55.470 56.400 0.075 0.000 0.827 166 E CB 1.992 31.698 29.700 0.010 0.000 1.130 166 E HN 0.634 nan 8.360 nan 0.000 0.394 167 W N -0.074 121.240 121.300 0.023 0.000 3.363 167 W HA 0.713 5.373 4.660 -0.000 0.000 0.306 167 W C -1.957 174.571 176.519 0.015 0.000 1.253 167 W CA -1.003 56.357 57.345 0.024 0.000 1.195 167 W CB 0.661 30.132 29.460 0.018 0.000 1.366 167 W HN 0.559 nan 8.180 nan 0.000 0.551 168 A N 1.538 124.535 122.820 0.294 0.000 2.454 168 A HA 1.025 5.345 4.320 -0.000 0.000 0.302 168 A C -1.329 176.461 177.584 0.343 0.000 1.079 168 A CA -0.397 51.730 52.037 0.150 0.000 0.731 168 A CB 1.615 20.646 19.000 0.051 0.000 1.299 168 A HN 1.745 nan 8.150 nan 0.000 0.413 169 A N 0.661 123.646 122.820 0.276 0.000 2.589 169 A HA 0.738 5.058 4.320 -0.000 0.000 0.296 169 A C -1.116 176.564 177.584 0.161 0.000 1.062 169 A CA -0.391 51.794 52.037 0.246 0.000 0.686 169 A CB 1.354 20.540 19.000 0.310 0.000 1.282 169 A HN 0.829 nan 8.150 nan 0.000 0.404 170 Q N 0.022 119.899 119.800 0.130 0.000 2.495 170 Q HA 0.619 4.959 4.340 -0.000 0.000 0.287 170 Q C 0.507 176.574 176.000 0.112 0.000 1.078 170 Q CA -0.174 55.691 55.803 0.104 0.000 0.793 170 Q CB 2.396 31.185 28.738 0.084 0.000 1.459 170 Q HN 2.358 nan 8.270 nan 0.000 0.422 171 G N 1.371 110.231 108.800 0.101 0.000 2.564 171 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 171 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 171 G C -0.633 174.345 174.900 0.130 0.000 1.242 171 G CA -0.218 44.956 45.100 0.122 0.000 0.951 171 G HN 0.534 nan 8.290 nan 0.000 0.564 172 R N -1.041 119.578 120.500 0.198 0.000 2.668 172 R HA 0.624 4.964 4.340 -0.000 0.000 0.279 172 R C -0.808 175.528 176.300 0.060 0.000 0.976 172 R CA -0.554 55.606 56.100 0.099 0.000 0.978 172 R CB 2.162 32.504 30.300 0.069 0.000 1.133 172 R HN 0.579 nan 8.270 nan 0.000 0.484 173 V N 2.645 122.489 119.914 -0.117 0.000 2.939 173 V HA 0.111 4.231 4.120 -0.000 0.000 0.320 173 V C -2.161 173.808 176.094 -0.208 0.000 1.101 173 V CA -0.965 61.259 62.300 -0.127 0.000 1.345 173 V CB 1.265 33.065 31.823 -0.039 0.000 1.079 173 V HN 0.756 nan 8.190 nan 0.000 0.549 174 P HA 0.042 nan 4.420 nan 0.000 0.238 174 P C 1.242 178.487 177.300 -0.092 0.000 1.729 174 P CA -0.019 62.941 63.100 -0.234 0.000 1.055 174 P CB 0.644 32.146 31.700 -0.330 0.000 1.980 175 L N 1.069 122.274 121.223 -0.031 0.000 2.197 175 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 175 L C 1.551 178.486 176.870 0.108 0.000 1.095 175 L CA 2.090 56.961 54.840 0.051 0.000 0.764 175 L CB -1.147 40.918 42.059 0.010 0.000 0.897 175 L HN 0.329 nan 8.230 nan 0.000 0.436 176 H N -1.429 117.614 119.070 -0.045 0.000 2.525 176 H HA 0.075 4.631 4.556 -0.000 0.000 0.275 176 H C 0.403 175.794 175.328 0.104 0.000 0.984 176 H CA 0.168 56.213 56.048 -0.004 0.000 1.264 176 H CB 0.116 29.850 29.762 -0.047 0.000 1.432 176 H HN 0.116 nan 8.280 nan 0.000 0.549 177 T N 2.449 117.098 114.554 0.159 0.000 2.761 177 T HA 0.026 4.376 4.350 -0.000 0.000 0.296 177 T C 1.303 176.066 174.700 0.106 0.000 0.934 177 T CA -0.338 61.823 62.100 0.102 0.000 1.091 177 T CB 0.907 69.780 68.868 0.009 0.000 0.896 177 T HN 0.094 nan 8.240 nan 0.000 0.515 178 L N 3.609 124.868 121.223 0.060 0.000 2.044 178 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 178 L C 2.479 179.327 176.870 -0.037 0.000 1.075 178 L CA 1.780 56.575 54.840 -0.074 0.000 0.747 178 L CB -0.852 41.104 42.059 -0.172 0.000 0.903 178 L HN 0.713 nan 8.230 nan 0.000 0.435 179 R N 0.428 120.930 120.500 0.004 0.000 2.346 179 R HA 0.192 4.532 4.340 -0.000 0.000 0.208 179 R C 0.311 176.667 176.300 0.093 0.000 1.052 179 R CA 0.368 56.488 56.100 0.033 0.000 1.116 179 R CB -0.425 29.898 30.300 0.038 0.000 1.003 179 R HN 0.171 nan 8.270 nan 0.000 0.482 180 A N 1.682 124.566 122.820 0.106 0.000 2.249 180 A HA 0.230 4.550 4.320 -0.000 0.000 0.314 180 A C -0.981 176.740 177.584 0.228 0.000 1.290 180 A CA -0.851 51.319 52.037 0.222 0.000 0.893 180 A CB 0.627 19.655 19.000 0.047 0.000 1.165 180 A HN 0.387 nan 8.150 nan 0.000 0.530 181 N N 2.811 121.671 118.700 0.265 0.000 2.399 181 N HA 0.307 5.047 4.740 -0.000 0.000 0.259 181 N C -0.964 174.697 175.510 0.251 0.000 1.160 181 N CA 0.146 53.301 53.050 0.175 0.000 0.946 181 N CB -0.142 38.403 38.487 0.097 0.000 1.156 181 N HN 0.515 nan 8.380 nan 0.000 0.489 182 I N 1.995 122.695 120.570 0.216 0.000 2.420 182 I HA 0.172 4.342 4.170 -0.000 0.000 0.282 182 I C -0.092 176.138 176.117 0.188 0.000 1.019 182 I CA -1.004 60.447 61.300 0.252 0.000 1.130 182 I CB 1.215 39.381 38.000 0.277 0.000 1.262 182 I HN 0.364 nan 8.210 nan 0.000 0.454 183 D N 5.087 125.579 120.400 0.154 0.000 2.372 183 D HA 0.103 4.743 4.640 -0.000 0.000 0.243 183 D C -1.283 175.097 176.300 0.134 0.000 1.121 183 D CA 0.662 54.731 54.000 0.114 0.000 0.898 183 D CB 0.858 41.696 40.800 0.064 0.000 1.202 183 D HN 0.358 nan 8.370 nan 0.000 0.428 184 Y N 0.891 121.163 120.300 -0.046 0.000 2.457 184 Y HA 0.575 5.125 4.550 -0.000 0.000 0.343 184 Y C -0.555 175.288 175.900 -0.095 0.000 0.994 184 Y CA -0.586 57.410 58.100 -0.173 0.000 1.031 184 Y CB 1.976 40.291 38.460 -0.242 0.000 1.246 184 Y HN 0.373 nan 8.280 nan 0.000 0.449 185 G N 4.691 112.970 108.800 -0.868 0.000 2.682 185 G HA2 0.497 4.457 3.960 -0.000 0.000 0.300 185 G HA3 0.497 4.457 3.960 -0.000 0.000 0.300 185 G C -2.578 171.911 174.900 -0.684 0.000 1.391 185 G CA -0.671 44.097 45.100 -0.554 0.000 0.990 185 G HN 0.589 nan 8.290 nan 0.000 0.501 186 F N 1.600 121.270 119.950 -0.468 0.000 2.538 186 F HA 0.848 5.375 4.527 -0.000 0.000 0.325 186 F C -0.181 175.531 175.800 -0.147 0.000 1.066 186 F CA -0.799 57.021 58.000 -0.299 0.000 0.946 186 F CB 2.441 41.364 39.000 -0.129 0.000 1.199 186 F HN 0.796 nan 8.300 nan 0.000 0.473 187 A N 5.377 127.417 122.820 -1.300 0.000 2.465 187 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 187 A C -2.440 174.559 177.584 -0.975 0.000 1.041 187 A CA -0.622 50.945 52.037 -0.784 0.000 0.718 187 A CB 1.340 20.092 19.000 -0.413 0.000 1.266 187 A HN 0.731 nan 8.150 nan 0.000 0.403 188 L N 2.717 123.668 121.223 -0.454 0.000 2.276 188 L HA 0.736 5.076 4.340 -0.000 0.000 0.286 188 L C 0.324 177.111 176.870 -0.138 0.000 1.061 188 L CA -0.047 54.682 54.840 -0.184 0.000 0.807 188 L CB 0.927 43.033 42.059 0.079 0.000 1.177 188 L HN 0.937 nan 8.230 nan 0.000 0.429 189 A N 7.167 129.925 122.820 -0.102 0.000 2.444 189 A HA 0.510 4.830 4.320 -0.000 0.000 0.332 189 A C 0.143 177.690 177.584 -0.062 0.000 1.430 189 A CA -0.650 51.341 52.037 -0.076 0.000 0.975 189 A CB -0.031 18.934 19.000 -0.059 0.000 1.147 189 A HN 0.772 nan 8.150 nan 0.000 0.524 190 R N 1.708 122.166 120.500 -0.069 0.000 2.347 190 R HA 0.438 4.778 4.340 -0.000 0.000 0.304 190 R C 0.513 176.731 176.300 -0.136 0.000 1.072 190 R CA 0.391 56.442 56.100 -0.081 0.000 0.980 190 R CB 0.744 31.008 30.300 -0.061 0.000 0.986 190 R HN 0.765 nan 8.270 nan 0.000 0.448 191 T N -2.140 112.274 114.554 -0.233 0.000 2.742 191 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 191 T C 1.163 175.633 174.700 -0.382 0.000 1.025 191 T CA -0.721 61.145 62.100 -0.390 0.000 1.020 191 T CB 1.515 69.891 68.868 -0.820 0.000 1.317 191 T HN 0.464 nan 8.240 nan 0.000 0.538 192 T N 0.110 114.420 114.554 -0.406 0.000 2.951 192 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 192 T C 1.381 176.010 174.700 -0.118 0.000 1.073 192 T CA 1.580 63.569 62.100 -0.184 0.000 1.134 192 T CB -0.673 68.163 68.868 -0.053 0.000 0.884 192 T HN 0.809 nan 8.240 nan 0.000 0.479 193 Y N 0.698 121.010 120.300 0.021 0.000 2.444 193 Y HA 0.638 5.188 4.550 -0.000 0.000 0.249 193 Y C 0.892 176.805 175.900 0.022 0.000 1.134 193 Y CA -0.836 57.276 58.100 0.020 0.000 1.261 193 Y CB 0.004 38.477 38.460 0.020 0.000 1.143 193 Y HN 0.311 nan 8.280 nan 0.000 0.523 194 G N -0.200 108.521 108.800 -0.132 0.000 2.369 194 G HA2 0.186 4.146 3.960 -0.000 0.000 0.307 194 G HA3 0.186 4.146 3.960 -0.000 0.000 0.307 194 G C -1.714 173.165 174.900 -0.035 0.000 1.327 194 G CA -0.691 44.408 45.100 -0.002 0.000 0.963 194 G HN 0.096 nan 8.290 nan 0.000 0.590 195 V N 0.993 120.924 119.914 0.028 0.000 2.811 195 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 195 V C 0.345 176.491 176.094 0.087 0.000 1.063 195 V CA -0.195 62.129 62.300 0.040 0.000 1.088 195 V CB 1.147 33.007 31.823 0.061 0.000 0.982 195 V HN 0.611 nan 8.190 nan 0.000 0.485 196 L N 3.630 124.896 121.223 0.073 0.000 2.410 196 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 196 L C 0.308 177.218 176.870 0.066 0.000 0.983 196 L CA -0.040 54.857 54.840 0.095 0.000 0.822 196 L CB 1.686 43.803 42.059 0.097 0.000 1.285 196 L HN 0.766 nan 8.230 nan 0.000 0.409 197 G N 1.926 110.795 108.800 0.115 0.000 2.371 197 G HA2 0.598 4.558 3.960 -0.000 0.000 0.326 197 G HA3 0.598 4.558 3.960 -0.000 0.000 0.326 197 G C -0.942 173.948 174.900 -0.017 0.000 1.127 197 G CA -0.298 44.878 45.100 0.126 0.000 0.885 197 G HN 0.272 nan 8.290 nan 0.000 0.477 198 V N 2.109 121.809 119.914 -0.357 0.000 2.483 198 V HA 0.439 4.559 4.120 -0.000 0.000 0.297 198 V C -0.239 175.687 176.094 -0.280 0.000 1.027 198 V CA -0.917 61.237 62.300 -0.243 0.000 0.855 198 V CB 1.652 33.324 31.823 -0.251 0.000 0.995 198 V HN 0.729 nan 8.190 nan 0.000 0.424 199 K N 3.011 123.407 120.400 -0.006 0.000 2.207 199 K HA 0.883 5.203 4.320 -0.000 0.000 0.255 199 K C -0.551 176.016 176.600 -0.055 0.000 0.941 199 K CA -0.521 55.755 56.287 -0.018 0.000 0.825 199 K CB 2.506 35.183 32.500 0.294 0.000 1.119 199 K HN 0.798 nan 8.250 nan 0.000 0.430 200 A N 2.846 125.466 122.820 -0.334 0.000 2.343 200 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 200 A C -1.692 175.773 177.584 -0.198 0.000 1.092 200 A CA -0.612 51.340 52.037 -0.141 0.000 0.751 200 A CB 0.481 19.386 19.000 -0.159 0.000 1.203 200 A HN 0.618 nan 8.150 nan 0.000 0.452 201 Y N 1.317 121.642 120.300 0.042 0.000 2.376 201 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 201 Y C -0.159 175.808 175.900 0.112 0.000 0.965 201 Y CA -0.903 57.271 58.100 0.123 0.000 1.078 201 Y CB 1.955 40.500 38.460 0.142 0.000 1.193 201 Y HN 0.519 nan 8.280 nan 0.000 0.452 202 I N 4.297 125.022 120.570 0.258 0.000 2.500 202 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 202 I C -1.375 174.899 176.117 0.261 0.000 1.063 202 I CA -0.757 60.669 61.300 0.210 0.000 1.062 202 I CB 1.662 39.732 38.000 0.116 0.000 1.223 202 I HN 0.404 nan 8.210 nan 0.000 0.435 203 F N 9.147 129.158 119.950 0.102 0.000 2.371 203 F HA 0.538 5.064 4.527 -0.000 0.000 0.363 203 F C -0.444 175.392 175.800 0.060 0.000 1.122 203 F CA -1.249 56.801 58.000 0.084 0.000 1.129 203 F CB 0.859 39.906 39.000 0.079 0.000 1.173 203 F HN 0.310 nan 8.300 nan 0.000 0.489 204 L N 4.570 125.660 121.223 -0.222 0.000 2.960 204 L HA 0.859 5.199 4.340 -0.000 0.000 0.274 204 L C -0.176 176.488 176.870 -0.344 0.000 1.327 204 L CA -0.701 53.950 54.840 -0.314 0.000 0.860 204 L CB 0.328 42.322 42.059 -0.107 0.000 1.239 204 L HN 0.817 nan 8.230 nan 0.000 0.551 205 G N -1.121 107.292 108.800 -0.646 0.000 2.397 205 G HA2 0.161 4.121 3.960 -0.000 0.000 0.453 205 G HA3 0.161 4.121 3.960 -0.000 0.000 0.453 205 G C -1.007 173.900 174.900 0.010 0.000 1.579 205 G CA -0.776 44.156 45.100 -0.280 0.000 0.906 205 G HN 0.068 nan 8.290 nan 0.000 0.675 206 E N 0.022 120.264 120.200 0.071 0.000 3.552 206 E HA 0.652 5.002 4.350 -0.000 0.000 0.264 206 E C 2.086 178.744 176.600 0.097 0.000 1.170 206 E CA -0.004 56.502 56.400 0.178 0.000 1.313 206 E CB 0.773 30.579 29.700 0.177 0.000 1.522 206 E HN 0.650 nan 8.360 nan 0.000 0.653 207 V N -0.459 119.505 119.914 0.083 0.000 2.527 207 V HA -0.439 3.681 4.120 -0.000 0.000 0.196 207 V C 1.221 177.339 176.094 0.040 0.000 0.953 207 V CA 3.427 65.757 62.300 0.051 0.000 1.142 207 V CB -1.710 30.136 31.823 0.039 0.000 1.037 207 V HN 0.764 nan 8.190 nan 0.000 0.486 208 I N 0.000 120.589 120.570 0.031 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