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 3pyq_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 3 N N -0.334 118.359 118.700 -0.011 0.000 3.251 3 N HA 0.230 4.970 4.740 -0.000 0.000 0.227 3 N C -0.514 174.980 175.510 -0.027 0.000 1.084 3 N CA 0.194 53.231 53.050 -0.020 0.000 1.167 3 N CB -0.102 38.369 38.487 -0.027 0.000 1.548 3 N HN 0.690 nan 8.380 nan 0.000 0.592 4 K N 1.978 122.347 120.400 -0.052 0.000 5.349 4 K HA -0.127 4.193 4.320 -0.000 0.000 0.360 4 K C -0.255 176.306 176.600 -0.066 0.000 0.960 4 K CA 0.007 56.248 56.287 -0.077 0.000 1.134 4 K CB -1.507 30.983 32.500 -0.017 0.000 1.782 4 K HN 0.454 nan 8.250 nan 0.000 0.408 5 I N -0.075 120.426 120.570 -0.116 0.000 2.948 5 I HA -0.022 4.148 4.170 -0.000 0.000 0.290 5 I C 0.874 176.971 176.117 -0.032 0.000 1.226 5 I CA 0.215 61.470 61.300 -0.075 0.000 1.413 5 I CB 0.244 38.191 38.000 -0.089 0.000 1.352 5 I HN 0.534 nan 8.210 nan 0.000 0.597 6 H N 7.066 126.050 119.070 -0.143 0.000 3.145 6 H HA 0.073 4.629 4.556 -0.000 0.000 0.288 6 H C -1.669 173.572 175.328 -0.145 0.000 0.969 6 H CA -1.133 54.784 56.048 -0.219 0.000 1.444 6 H CB 0.801 30.382 29.762 -0.300 0.000 1.500 6 H HN 0.452 nan 8.280 nan 0.000 0.552 7 P HA -0.242 nan 4.420 nan 0.000 0.217 7 P C 1.385 178.562 177.300 -0.206 0.000 1.148 7 P CA 0.881 63.953 63.100 -0.046 0.000 0.828 7 P CB 0.238 32.004 31.700 0.111 0.000 0.783 8 I N -0.765 119.377 120.570 -0.714 0.000 2.202 8 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 8 I C 2.441 178.301 176.117 -0.428 0.000 1.091 8 I CA 1.949 62.889 61.300 -0.600 0.000 1.368 8 I CB -2.221 35.309 38.000 -0.782 0.000 1.058 8 I HN 0.010 nan 8.210 nan 0.000 0.410 9 G N -0.283 108.249 108.800 -0.447 0.000 2.498 9 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 9 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 9 G C 1.627 176.465 174.900 -0.103 0.000 1.119 9 G CA 0.162 45.128 45.100 -0.223 0.000 0.766 9 G HN 0.292 nan 8.290 nan 0.000 0.552 10 F N 1.382 121.194 119.950 -0.230 0.000 2.219 10 F HA 0.199 4.725 4.527 -0.000 0.000 0.294 10 F C 2.309 178.023 175.800 -0.143 0.000 1.086 10 F CA 0.604 58.512 58.000 -0.154 0.000 1.330 10 F CB 0.228 39.153 39.000 -0.124 0.000 1.047 10 F HN -0.064 nan 8.300 nan 0.000 0.495 11 R N 0.846 121.231 120.500 -0.191 0.000 2.313 11 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 11 R C 2.194 178.327 176.300 -0.277 0.000 0.958 11 R CA 0.007 55.956 56.100 -0.253 0.000 1.047 11 R CB -1.079 29.143 30.300 -0.129 0.000 0.955 11 R HN 0.340 nan 8.270 nan 0.000 0.481 12 L N 0.688 121.719 121.223 -0.320 0.000 2.010 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 12 L C 1.795 178.372 176.870 -0.488 0.000 1.077 12 L CA 2.500 57.066 54.840 -0.457 0.000 0.773 12 L CB -1.226 40.554 42.059 -0.464 0.000 0.892 12 L HN 0.254 nan 8.230 nan 0.000 0.436 13 G N -0.632 107.976 108.800 -0.321 0.000 2.404 13 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 13 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 13 G C 1.628 176.463 174.900 -0.107 0.000 1.189 13 G CA 0.755 45.751 45.100 -0.174 0.000 0.789 13 G HN 0.464 nan 8.290 nan 0.000 0.533 14 I N 0.069 120.555 120.570 -0.141 0.000 2.330 14 I HA -0.031 4.139 4.170 -0.000 0.000 0.229 14 I C 2.613 178.684 176.117 -0.077 0.000 1.063 14 I CA 1.609 62.852 61.300 -0.095 0.000 1.367 14 I CB -0.371 37.559 38.000 -0.117 0.000 1.158 14 I HN 0.175 nan 8.210 nan 0.000 0.411 15 T N 1.101 115.597 114.554 -0.097 0.000 2.700 15 T HA -0.179 4.171 4.350 -0.000 0.000 0.226 15 T C 0.835 175.496 174.700 -0.064 0.000 1.209 15 T CA 0.507 62.567 62.100 -0.066 0.000 1.755 15 T CB -0.402 68.431 68.868 -0.058 0.000 1.080 15 T HN 0.301 nan 8.240 nan 0.000 0.380 16 R N 2.051 122.500 120.500 -0.085 0.000 2.543 16 R HA 0.097 4.437 4.340 -0.000 0.000 0.277 16 R C -0.871 175.366 176.300 -0.105 0.000 1.074 16 R CA -0.198 55.856 56.100 -0.078 0.000 1.076 16 R CB 0.229 30.477 30.300 -0.087 0.000 0.993 16 R HN 0.332 nan 8.270 nan 0.000 0.459 17 D N 2.499 122.890 120.400 -0.015 0.000 2.432 17 D HA 0.137 4.777 4.640 -0.000 0.000 0.258 17 D C -0.100 176.257 176.300 0.096 0.000 1.146 17 D CA -0.277 53.776 54.000 0.089 0.000 1.015 17 D CB 0.344 41.299 40.800 0.260 0.000 1.107 17 D HN 0.455 nan 8.370 nan 0.000 0.529 18 W N 1.175 122.472 121.300 -0.005 0.000 2.435 18 W HA -0.076 4.584 4.660 -0.000 0.000 0.337 18 W C 1.505 178.046 176.519 0.035 0.000 1.300 18 W CA 0.274 57.621 57.345 0.004 0.000 1.298 18 W CB 0.203 29.654 29.460 -0.015 0.000 1.217 18 W HN 0.606 nan 8.180 nan 0.000 0.565 19 E N 1.744 122.054 120.200 0.184 0.000 2.401 19 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 19 E C 0.362 177.097 176.600 0.224 0.000 1.023 19 E CA 0.676 57.174 56.400 0.164 0.000 0.859 19 E CB 0.239 30.008 29.700 0.116 0.000 0.780 19 E HN 0.158 nan 8.360 nan 0.000 0.523 20 S N -0.022 115.857 115.700 0.297 0.000 2.571 20 S HA 0.238 4.708 4.470 -0.000 0.000 0.238 20 S C -1.102 173.683 174.600 0.307 0.000 1.153 20 S CA -0.963 57.440 58.200 0.338 0.000 1.141 20 S CB 0.414 63.837 63.200 0.371 0.000 1.133 20 S HN 0.295 nan 8.310 nan 0.000 0.464 21 R N 4.403 125.082 120.500 0.298 0.000 2.294 21 R HA 0.816 5.156 4.340 -0.000 0.000 0.319 21 R C -0.695 175.754 176.300 0.247 0.000 0.984 21 R CA -0.618 55.547 56.100 0.109 0.000 0.861 21 R CB 0.847 31.213 30.300 0.111 0.000 1.104 21 R HN 0.622 nan 8.270 nan 0.000 0.451 22 W N 1.880 123.115 121.300 -0.108 0.000 3.235 22 W HA 0.184 4.844 4.660 -0.000 0.000 0.318 22 W C -2.463 174.009 176.519 -0.078 0.000 1.124 22 W CA -1.456 55.846 57.345 -0.073 0.000 1.110 22 W CB -0.227 29.192 29.460 -0.068 0.000 1.415 22 W HN 0.589 nan 8.180 nan 0.000 0.563 23 Y N 2.190 122.546 120.300 0.094 0.000 2.374 23 Y HA 0.749 5.299 4.550 -0.000 0.000 0.322 23 Y C -0.378 175.604 175.900 0.137 0.000 1.275 23 Y CA 0.256 58.344 58.100 -0.019 0.000 1.307 23 Y CB 1.512 39.971 38.460 -0.002 0.000 1.282 23 Y HN 0.778 nan 8.280 nan 0.000 0.509 24 A N 1.844 124.077 122.820 -0.979 0.000 2.594 24 A HA 0.586 4.906 4.320 -0.000 0.000 0.296 24 A C -0.759 176.449 177.584 -0.627 0.000 1.061 24 A CA -0.309 51.454 52.037 -0.457 0.000 0.689 24 A CB 0.475 19.342 19.000 -0.222 0.000 1.280 24 A HN 1.173 nan 8.150 nan 0.000 0.406 25 G N 0.038 108.770 108.800 -0.113 0.000 2.539 25 G HA2 0.442 4.402 3.960 -0.000 0.000 0.258 25 G HA3 0.442 4.402 3.960 -0.000 0.000 0.258 25 G C 0.647 175.582 174.900 0.058 0.000 1.202 25 G CA -0.092 45.022 45.100 0.025 0.000 0.851 25 G HN 1.060 nan 8.290 nan 0.000 0.556 26 K N -0.027 120.408 120.400 0.057 0.000 2.574 26 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 26 K C 1.351 177.998 176.600 0.078 0.000 1.035 26 K CA 0.633 56.950 56.287 0.051 0.000 0.982 26 K CB 0.148 32.661 32.500 0.023 0.000 0.795 26 K HN 0.332 nan 8.250 nan 0.000 0.491 27 K N 0.958 121.417 120.400 0.098 0.000 2.128 27 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 27 K C 1.052 177.750 176.600 0.165 0.000 1.050 27 K CA 0.983 57.335 56.287 0.107 0.000 0.966 27 K CB 0.235 32.788 32.500 0.088 0.000 0.759 27 K HN 0.321 nan 8.250 nan 0.000 0.454 28 Q N -0.876 119.041 119.800 0.194 0.000 2.055 28 Q HA 0.094 4.434 4.340 -0.000 0.000 0.226 28 Q C 0.472 176.636 176.000 0.273 0.000 0.805 28 Q CA -0.182 55.800 55.803 0.298 0.000 1.072 28 Q CB 0.478 29.341 28.738 0.207 0.000 1.219 28 Q HN 0.163 nan 8.270 nan 0.000 0.451 29 Y N 2.193 122.553 120.300 0.100 0.000 2.151 29 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 29 Y C 2.354 178.320 175.900 0.110 0.000 1.166 29 Y CA 2.287 60.443 58.100 0.093 0.000 1.163 29 Y CB 0.133 38.575 38.460 -0.029 0.000 0.974 29 Y HN 0.132 nan 8.280 nan 0.000 0.511 30 R N -0.870 119.789 120.500 0.264 0.000 2.070 30 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 30 R C 2.252 178.552 176.300 0.000 0.000 1.138 30 R CA 2.078 58.222 56.100 0.074 0.000 0.936 30 R CB -0.709 29.491 30.300 -0.166 0.000 0.839 30 R HN 0.471 nan 8.270 nan 0.000 0.429 31 H N 0.581 119.713 119.070 0.104 0.000 2.387 31 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 31 H C 2.284 177.626 175.328 0.024 0.000 1.099 31 H CA 1.749 57.829 56.048 0.053 0.000 1.315 31 H CB -0.191 29.591 29.762 0.032 0.000 1.380 31 H HN 0.289 nan 8.280 nan 0.000 0.513 32 L N 0.002 121.307 121.223 0.138 0.000 2.005 32 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 32 L C 2.606 179.466 176.870 -0.017 0.000 1.072 32 L CA 0.624 55.443 54.840 -0.035 0.000 0.744 32 L CB -0.370 41.646 42.059 -0.071 0.000 0.895 32 L HN 0.144 nan 8.230 nan 0.000 0.433 33 L N -0.337 121.017 121.223 0.218 0.000 2.217 33 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 33 L C 2.176 179.139 176.870 0.156 0.000 1.107 33 L CA 1.301 56.319 54.840 0.296 0.000 0.783 33 L CB -0.415 41.840 42.059 0.327 0.000 0.919 33 L HN 0.134 nan 8.230 nan 0.000 0.442 34 L N -0.795 120.492 121.223 0.106 0.000 1.976 34 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 34 L C 2.466 179.366 176.870 0.050 0.000 1.071 34 L CA 1.559 56.440 54.840 0.070 0.000 0.746 34 L CB -0.350 41.740 42.059 0.052 0.000 0.890 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 E N -0.377 119.839 120.200 0.027 0.000 2.106 35 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 35 E C 1.807 178.395 176.600 -0.021 0.000 0.984 35 E CA 1.232 57.629 56.400 -0.004 0.000 0.806 35 E CB -0.797 28.884 29.700 -0.032 0.000 0.750 35 E HN 0.591 nan 8.360 nan 0.000 0.458 36 D N 0.710 121.087 120.400 -0.038 0.000 2.190 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 36 D C 1.901 178.229 176.300 0.047 0.000 0.992 36 D CA 1.252 55.235 54.000 -0.028 0.000 0.854 36 D CB 0.297 41.105 40.800 0.014 0.000 0.936 36 D HN 0.078 nan 8.370 nan 0.000 0.462 37 Q N 0.921 120.762 119.800 0.068 0.000 1.994 37 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 37 Q C 2.370 178.400 176.000 0.051 0.000 0.976 37 Q CA 1.932 57.780 55.803 0.075 0.000 0.828 37 Q CB -0.303 28.483 28.738 0.078 0.000 0.894 37 Q HN 0.387 nan 8.270 nan 0.000 0.432 38 R N -0.130 120.392 120.500 0.036 0.000 2.159 38 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 38 R C 2.030 178.343 176.300 0.021 0.000 1.131 38 R CA 1.569 57.685 56.100 0.027 0.000 0.982 38 R CB -0.817 29.495 30.300 0.020 0.000 0.868 38 R HN 0.311 nan 8.270 nan 0.000 0.453 39 I N 1.441 122.020 120.570 0.015 0.000 2.090 39 I HA -0.250 3.920 4.170 -0.000 0.000 0.236 39 I C 2.537 178.670 176.117 0.026 0.000 1.064 39 I CA 1.673 62.979 61.300 0.010 0.000 1.324 39 I CB -0.317 37.680 38.000 -0.006 0.000 1.044 39 I HN 0.147 nan 8.210 nan 0.000 0.399 40 R N 0.877 121.402 120.500 0.041 0.000 2.159 40 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 40 R C 2.346 178.679 176.300 0.054 0.000 1.131 40 R CA 1.286 57.419 56.100 0.056 0.000 0.982 40 R CB -0.773 29.573 30.300 0.077 0.000 0.868 40 R HN 0.506 nan 8.270 nan 0.000 0.453 41 G N 1.325 110.152 108.800 0.046 0.000 2.404 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 41 G C 1.306 176.226 174.900 0.032 0.000 1.174 41 G CA 0.281 45.404 45.100 0.039 0.000 0.780 41 G HN 0.176 nan 8.290 nan 0.000 0.537 42 L N 0.637 121.877 121.223 0.028 0.000 2.131 42 L HA 0.127 4.467 4.340 -0.000 0.000 0.210 42 L C 2.635 179.524 176.870 0.031 0.000 1.092 42 L CA 1.215 56.070 54.840 0.024 0.000 0.759 42 L CB -0.386 41.683 42.059 0.017 0.000 0.903 42 L HN 0.214 nan 8.230 nan 0.000 0.435 43 L N -1.069 120.176 121.223 0.037 0.000 2.027 43 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 43 L C 2.561 179.471 176.870 0.066 0.000 1.074 43 L CA 1.021 55.889 54.840 0.046 0.000 0.745 43 L CB -0.860 41.227 42.059 0.046 0.000 0.898 43 L HN 0.225 nan 8.230 nan 0.000 0.433 44 E N 0.466 120.707 120.200 0.068 0.000 2.171 44 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 44 E C 1.873 178.518 176.600 0.076 0.000 0.997 44 E CA 1.259 57.708 56.400 0.082 0.000 0.810 44 E CB -0.049 29.683 29.700 0.053 0.000 0.738 44 E HN 0.285 nan 8.360 nan 0.000 0.467 45 K N 1.507 121.936 120.400 0.048 0.000 1.995 45 K HA -0.089 4.231 4.320 -0.000 0.000 0.217 45 K C 0.757 177.397 176.600 0.067 0.000 1.030 45 K CA 1.215 57.525 56.287 0.038 0.000 0.971 45 K CB -0.136 32.377 32.500 0.022 0.000 0.775 45 K HN -0.084 nan 8.250 nan 0.000 0.446 46 E N 0.411 120.642 120.200 0.051 0.000 2.515 46 E HA 0.103 4.453 4.350 -0.000 0.000 0.315 46 E C -0.190 176.440 176.600 0.051 0.000 1.523 46 E CA 0.030 56.459 56.400 0.048 0.000 1.704 46 E CB 0.107 29.825 29.700 0.030 0.000 1.395 46 E HN 0.230 nan 8.360 nan 0.000 0.490 47 L N -1.223 120.046 121.223 0.078 0.000 4.623 47 L HA 0.033 4.373 4.340 -0.000 0.000 0.468 47 L C 0.855 177.771 176.870 0.077 0.000 0.911 47 L CA 0.107 54.983 54.840 0.060 0.000 1.860 47 L CB -0.288 41.801 42.059 0.050 0.000 2.029 47 L HN 0.221 nan 8.230 nan 0.000 0.620 48 Y N 0.767 121.067 120.300 0.001 0.000 2.483 48 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 48 Y C 2.109 178.005 175.900 -0.008 0.000 1.143 48 Y CA 1.764 59.862 58.100 -0.003 0.000 1.289 48 Y CB -0.200 38.256 38.460 -0.007 0.000 0.983 48 Y HN 0.287 nan 8.280 nan 0.000 0.556 49 S N 0.648 116.312 115.700 -0.059 0.000 2.359 49 S HA -0.291 4.178 4.470 -0.000 0.000 0.223 49 S C 2.168 176.645 174.600 -0.205 0.000 1.039 49 S CA 1.548 59.676 58.200 -0.120 0.000 1.042 49 S CB -0.911 62.272 63.200 -0.029 0.000 0.915 49 S HN 0.625 nan 8.310 nan 0.000 0.439 50 A N 0.484 123.216 122.820 -0.145 0.000 2.235 50 A HA 0.469 4.789 4.320 -0.000 0.000 0.208 50 A C 1.263 178.742 177.584 -0.175 0.000 1.172 50 A CA 0.618 52.578 52.037 -0.130 0.000 0.786 50 A CB -0.924 18.033 19.000 -0.071 0.000 0.804 50 A HN 1.154 nan 8.150 nan 0.000 0.479 51 G N 0.285 108.912 108.800 -0.288 0.000 2.587 51 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.274 51 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.274 51 G C -0.123 174.715 174.900 -0.104 0.000 1.046 51 G CA 0.098 45.016 45.100 -0.304 0.000 1.308 51 G HN 1.464 nan 8.290 nan 0.000 0.529 52 L N 0.164 121.373 121.223 -0.024 0.000 2.439 52 L HA 0.902 5.242 4.340 -0.000 0.000 0.261 52 L C 0.762 177.678 176.870 0.077 0.000 1.153 52 L CA -0.175 54.692 54.840 0.044 0.000 0.808 52 L CB 1.522 43.622 42.059 0.068 0.000 1.126 52 L HN 0.790 nan 8.230 nan 0.000 0.460 53 A N 2.078 124.952 122.820 0.090 0.000 2.017 53 A HA 0.364 4.684 4.320 -0.000 0.000 0.194 53 A C 0.430 178.079 177.584 0.108 0.000 1.985 53 A CA -0.379 51.710 52.037 0.088 0.000 1.584 53 A CB -0.150 18.882 19.000 0.054 0.000 1.244 53 A HN 0.697 nan 8.150 nan 0.000 0.587 54 R N 1.038 121.601 120.500 0.106 0.000 2.488 54 R HA 0.239 4.579 4.340 -0.000 0.000 0.306 54 R C -0.502 175.948 176.300 0.250 0.000 1.271 54 R CA 0.203 56.376 56.100 0.122 0.000 1.022 54 R CB -0.533 29.731 30.300 -0.059 0.000 1.054 54 R HN 0.325 nan 8.270 nan 0.000 0.500 55 V N 5.180 125.198 119.914 0.173 0.000 2.149 55 V HA 0.094 4.214 4.120 -0.000 0.000 0.245 55 V C -0.387 175.803 176.094 0.160 0.000 1.349 55 V CA -0.460 61.932 62.300 0.153 0.000 1.289 55 V CB -0.348 31.543 31.823 0.113 0.000 1.401 55 V HN 0.707 nan 8.190 nan 0.000 0.501 56 D N 4.452 124.972 120.400 0.200 0.000 2.399 56 D HA 0.300 4.940 4.640 -0.000 0.000 0.241 56 D C -0.312 176.072 176.300 0.139 0.000 1.133 56 D CA 0.171 54.284 54.000 0.188 0.000 0.890 56 D CB 0.693 41.636 40.800 0.238 0.000 1.201 56 D HN 0.369 nan 8.370 nan 0.000 0.432 57 I N 2.261 122.929 120.570 0.164 0.000 2.686 57 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 57 I C -0.395 175.826 176.117 0.174 0.000 1.114 57 I CA -0.603 60.775 61.300 0.131 0.000 1.038 57 I CB 1.938 40.013 38.000 0.125 0.000 1.238 57 I HN 0.453 nan 8.210 nan 0.000 0.420 58 E N 4.923 125.173 120.200 0.083 0.000 2.275 58 E HA 0.661 5.011 4.350 -0.000 0.000 0.270 58 E C -1.128 175.462 176.600 -0.017 0.000 0.882 58 E CA -0.819 55.643 56.400 0.105 0.000 0.758 58 E CB 3.272 33.023 29.700 0.085 0.000 1.195 58 E HN 0.453 nan 8.360 nan 0.000 0.419 59 R N 0.856 121.368 120.500 0.020 0.000 2.799 59 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 59 R C -0.388 175.952 176.300 0.066 0.000 1.010 59 R CA -0.487 55.545 56.100 -0.113 0.000 0.916 59 R CB 1.887 31.848 30.300 -0.565 0.000 1.228 59 R HN 0.572 nan 8.270 nan 0.000 0.469 60 A N 0.100 122.932 122.820 0.020 0.000 1.459 60 A HA 0.540 4.859 4.320 -0.000 0.000 0.204 60 A C -0.935 176.679 177.584 0.049 0.000 1.955 60 A CA 0.641 52.728 52.037 0.084 0.000 1.576 60 A CB 0.542 19.581 19.000 0.065 0.000 1.510 60 A HN 0.719 nan 8.150 nan 0.000 0.301 61 A N -0.164 122.656 122.820 0.002 0.000 2.599 61 A HA 0.537 4.857 4.320 -0.000 0.000 0.300 61 A C -0.145 177.422 177.584 -0.029 0.000 1.151 61 A CA 0.588 52.621 52.037 -0.007 0.000 0.883 61 A CB -0.311 18.695 19.000 0.009 0.000 1.480 61 A HN 0.636 nan 8.150 nan 0.000 0.401 62 D N 0.060 120.428 120.400 -0.052 0.000 2.758 62 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 62 D C 0.325 176.588 176.300 -0.062 0.000 1.036 62 D CA 2.280 56.245 54.000 -0.058 0.000 1.030 62 D CB -0.643 40.133 40.800 -0.039 0.000 1.109 62 D HN 0.881 nan 8.370 nan 0.000 0.430 63 N N 0.620 119.285 118.700 -0.058 0.000 2.438 63 N HA 0.390 5.130 4.740 -0.000 0.000 0.282 63 N C -0.809 174.652 175.510 -0.081 0.000 1.037 63 N CA -0.366 52.651 53.050 -0.055 0.000 0.942 63 N CB 1.836 40.304 38.487 -0.032 0.000 1.136 63 N HN 0.003 nan 8.380 nan 0.000 0.481 64 V N 0.737 120.602 119.914 -0.081 0.000 2.501 64 V HA 0.429 4.549 4.120 -0.000 0.000 0.277 64 V C -0.049 176.007 176.094 -0.062 0.000 1.004 64 V CA -1.098 61.141 62.300 -0.103 0.000 0.862 64 V CB 0.975 32.712 31.823 -0.142 0.000 1.035 64 V HN 0.912 nan 8.190 nan 0.000 0.448 65 A N 4.327 127.125 122.820 -0.037 0.000 2.544 65 A HA 0.496 4.816 4.320 -0.000 0.000 0.301 65 A C 0.302 177.880 177.584 -0.011 0.000 1.368 65 A CA -0.129 51.897 52.037 -0.018 0.000 1.045 65 A CB 0.034 19.035 19.000 0.001 0.000 1.129 65 A HN 0.769 nan 8.150 nan 0.000 0.540 66 V N 4.257 124.158 119.914 -0.021 0.000 2.008 66 V HA 0.028 4.148 4.120 -0.000 0.000 0.262 66 V C 0.735 176.817 176.094 -0.019 0.000 1.580 66 V CA 0.056 62.349 62.300 -0.012 0.000 1.515 66 V CB -1.019 30.793 31.823 -0.018 0.000 1.474 66 V HN 0.784 nan 8.190 nan 0.000 0.504 67 T N 2.505 117.047 114.554 -0.021 0.000 2.784 67 T HA 0.229 4.578 4.350 -0.000 0.000 0.291 67 T C 0.124 174.762 174.700 -0.104 0.000 0.942 67 T CA 0.236 62.284 62.100 -0.087 0.000 1.161 67 T CB 0.759 69.573 68.868 -0.090 0.000 0.885 67 T HN 0.253 nan 8.240 nan 0.000 0.534 68 V N 6.056 125.884 119.914 -0.144 0.000 2.350 68 V HA 0.218 4.338 4.120 -0.000 0.000 0.285 68 V C 0.230 176.243 176.094 -0.134 0.000 1.014 68 V CA -0.993 61.263 62.300 -0.073 0.000 0.831 68 V CB 0.656 32.470 31.823 -0.015 0.000 1.000 68 V HN 0.856 nan 8.190 nan 0.000 0.433 69 H N 3.521 122.604 119.070 0.022 0.000 2.722 69 H HA 0.582 5.137 4.556 -0.000 0.000 0.328 69 H C -0.529 174.802 175.328 0.006 0.000 1.067 69 H CA -0.083 55.973 56.048 0.014 0.000 1.447 69 H CB 1.958 31.730 29.762 0.017 0.000 1.469 69 H HN 0.393 nan 8.280 nan 0.000 0.544 70 V N 1.179 121.146 119.914 0.088 0.000 3.049 70 V HA 0.230 4.350 4.120 -0.000 0.000 0.309 70 V C 0.951 177.055 176.094 0.016 0.000 1.148 70 V CA -0.481 61.840 62.300 0.034 0.000 0.990 70 V CB 1.793 33.617 31.823 0.001 0.000 1.039 70 V HN 0.895 nan 8.190 nan 0.000 0.430 71 A N 2.116 124.929 122.820 -0.012 0.000 1.877 71 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 71 A C 1.087 178.657 177.584 -0.023 0.000 1.186 71 A CA 1.690 53.713 52.037 -0.022 0.000 0.620 71 A CB -0.039 18.933 19.000 -0.047 0.000 0.822 71 A HN 0.699 nan 8.150 nan 0.000 0.443 72 K N -0.423 119.958 120.400 -0.032 0.000 2.690 72 K HA 0.280 4.600 4.320 -0.000 0.000 0.243 72 K C -2.600 173.983 176.600 -0.028 0.000 0.982 72 K CA -1.605 54.665 56.287 -0.029 0.000 0.955 72 K CB 1.768 34.247 32.500 -0.035 0.000 1.185 72 K HN -0.003 nan 8.250 nan 0.000 0.467 73 P HA -0.044 nan 4.420 nan 0.000 0.234 73 P C 1.082 178.369 177.300 -0.021 0.000 1.167 73 P CA 0.653 63.740 63.100 -0.021 0.000 0.763 73 P CB 0.279 31.967 31.700 -0.020 0.000 0.835 74 G N 0.435 109.223 108.800 -0.021 0.000 2.479 74 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 74 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 74 G C 1.420 176.309 174.900 -0.019 0.000 1.115 74 G CA 0.532 45.621 45.100 -0.019 0.000 0.757 74 G HN 0.259 nan 8.290 nan 0.000 0.560 75 V N 0.570 120.470 119.914 -0.023 0.000 3.125 75 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 75 V C 2.724 178.807 176.094 -0.019 0.000 1.113 75 V CA 1.079 63.365 62.300 -0.023 0.000 1.106 75 V CB 0.611 32.415 31.823 -0.031 0.000 0.768 75 V HN 0.346 nan 8.190 nan 0.000 0.468 76 V N -2.281 117.621 119.914 -0.019 0.000 3.510 76 V HA 0.169 4.289 4.120 -0.000 0.000 0.270 76 V C 1.530 177.616 176.094 -0.014 0.000 1.201 76 V CA 1.522 63.813 62.300 -0.016 0.000 1.166 76 V CB -0.444 31.369 31.823 -0.017 0.000 0.825 76 V HN 0.477 nan 8.190 nan 0.000 0.484 77 I N -0.316 120.245 120.570 -0.015 0.000 4.312 77 I HA 0.520 4.690 4.170 -0.000 0.000 0.324 77 I C 1.900 178.010 176.117 -0.011 0.000 1.298 77 I CA 0.628 61.920 61.300 -0.013 0.000 1.231 77 I CB 0.423 38.414 38.000 -0.014 0.000 1.152 77 I HN 0.438 nan 8.210 nan 0.000 0.421 78 G N 3.097 111.891 108.800 -0.011 0.000 2.889 78 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.308 78 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.308 78 G C 0.188 175.082 174.900 -0.009 0.000 1.248 78 G CA 0.355 45.449 45.100 -0.010 0.000 0.982 78 G HN 0.379 nan 8.290 nan 0.000 0.571 79 R N 1.212 121.707 120.500 -0.008 0.000 2.510 79 R HA 0.571 4.910 4.340 -0.000 0.000 0.294 79 R C 0.932 177.227 176.300 -0.007 0.000 1.056 79 R CA 0.363 56.459 56.100 -0.008 0.000 0.918 79 R CB 0.704 31.000 30.300 -0.007 0.000 1.187 79 R HN 2.514 nan 8.270 nan 0.000 0.437 80 G N 1.920 110.715 108.800 -0.008 0.000 3.639 80 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.224 80 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.224 80 G C 0.452 175.347 174.900 -0.008 0.000 1.339 80 G CA 0.575 45.671 45.100 -0.008 0.000 0.933 80 G HN 1.665 nan 8.290 nan 0.000 0.568 81 G N -0.982 107.813 108.800 -0.008 0.000 3.100 81 G HA2 0.565 4.525 3.960 -0.000 0.000 0.233 81 G HA3 0.565 4.525 3.960 -0.000 0.000 0.233 81 G C -0.299 174.596 174.900 -0.008 0.000 3.794 81 G CA 0.908 46.003 45.100 -0.009 0.000 0.453 81 G HN 0.683 nan 8.290 nan 0.000 0.329 82 E N 0.126 120.321 120.200 -0.008 0.000 3.001 82 E HA 0.081 4.431 4.350 -0.000 0.000 0.211 82 E C 2.039 178.635 176.600 -0.007 0.000 1.026 82 E CA -0.285 56.111 56.400 -0.007 0.000 1.614 82 E CB 0.412 30.108 29.700 -0.006 0.000 1.672 82 E HN 0.251 nan 8.360 nan 0.000 0.869 83 R N 1.919 122.415 120.500 -0.007 0.000 2.070 83 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 83 R C 2.165 178.461 176.300 -0.007 0.000 1.137 83 R CA 1.545 57.641 56.100 -0.006 0.000 0.945 83 R CB -0.692 29.603 30.300 -0.007 0.000 0.845 83 R HN 0.214 nan 8.270 nan 0.000 0.430 84 I N 0.643 121.208 120.570 -0.010 0.000 2.286 84 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 84 I C 1.815 177.925 176.117 -0.011 0.000 1.115 84 I CA 1.514 62.807 61.300 -0.011 0.000 1.392 84 I CB -0.314 37.678 38.000 -0.014 0.000 1.065 84 I HN 0.098 nan 8.210 nan 0.000 0.418 85 R N 0.403 120.897 120.500 -0.010 0.000 2.070 85 R HA -0.101 4.239 4.340 -0.000 0.000 0.233 85 R C 2.366 178.660 176.300 -0.009 0.000 1.137 85 R CA 2.031 58.125 56.100 -0.010 0.000 0.945 85 R CB -1.376 28.919 30.300 -0.009 0.000 0.845 85 R HN 0.495 nan 8.270 nan 0.000 0.430 86 V N -1.141 118.769 119.914 -0.007 0.000 2.913 86 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 86 V C 1.808 177.899 176.094 -0.005 0.000 1.098 86 V CA 1.392 63.688 62.300 -0.006 0.000 1.121 86 V CB -0.633 31.187 31.823 -0.004 0.000 0.714 86 V HN 0.178 nan 8.190 nan 0.000 0.487 87 L N -0.213 121.006 121.223 -0.006 0.000 2.072 87 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 87 L C 3.079 179.944 176.870 -0.008 0.000 1.079 87 L CA 1.648 56.485 54.840 -0.005 0.000 0.752 87 L CB -0.507 41.549 42.059 -0.005 0.000 0.906 87 L HN 0.204 nan 8.230 nan 0.000 0.436 88 R N -0.115 120.378 120.500 -0.011 0.000 2.120 88 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 88 R C 2.119 178.411 176.300 -0.013 0.000 1.123 88 R CA 1.274 57.366 56.100 -0.014 0.000 0.975 88 R CB -0.213 30.077 30.300 -0.016 0.000 0.866 88 R HN 0.286 nan 8.270 nan 0.000 0.446 89 E N 1.623 121.816 120.200 -0.011 0.000 2.007 89 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 89 E C 1.617 178.211 176.600 -0.009 0.000 0.999 89 E CA 1.611 58.005 56.400 -0.010 0.000 0.811 89 E CB -0.106 29.590 29.700 -0.008 0.000 0.762 89 E HN 0.125 nan 8.360 nan 0.000 0.450 90 E N 0.535 120.731 120.200 -0.007 0.000 2.267 90 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 90 E C 2.260 178.856 176.600 -0.007 0.000 0.998 90 E CA 0.566 56.963 56.400 -0.005 0.000 0.830 90 E CB -0.363 29.336 29.700 -0.002 0.000 0.751 90 E HN 0.382 nan 8.360 nan 0.000 0.491 91 L N 0.430 121.647 121.223 -0.010 0.000 1.961 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 91 L C 2.199 179.058 176.870 -0.019 0.000 1.075 91 L CA 1.511 56.342 54.840 -0.014 0.000 0.749 91 L CB -0.334 41.715 42.059 -0.017 0.000 0.890 91 L HN 0.078 nan 8.230 nan 0.000 0.433 92 A N -0.924 121.884 122.820 -0.021 0.000 2.209 92 A HA -0.186 4.134 4.320 -0.000 0.000 0.212 92 A C 2.192 179.765 177.584 -0.019 0.000 1.158 92 A CA 1.150 53.173 52.037 -0.024 0.000 0.742 92 A CB -0.455 18.530 19.000 -0.025 0.000 0.790 92 A HN 0.443 nan 8.150 nan 0.000 0.472 93 K N -0.200 120.192 120.400 -0.014 0.000 2.103 93 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 93 K C 1.303 177.896 176.600 -0.011 0.000 1.048 93 K CA 1.578 57.858 56.287 -0.011 0.000 0.930 93 K CB -0.174 32.321 32.500 -0.008 0.000 0.716 93 K HN 0.536 nan 8.250 nan 0.000 0.444 94 L N -0.362 120.855 121.223 -0.011 0.000 2.609 94 L HA 0.102 4.441 4.340 -0.000 0.000 0.230 94 L C 1.049 177.910 176.870 -0.014 0.000 1.087 94 L CA -0.154 54.680 54.840 -0.010 0.000 0.874 94 L CB 0.479 42.534 42.059 -0.006 0.000 1.114 94 L HN 0.098 nan 8.230 nan 0.000 0.488 95 T N -1.034 113.507 114.554 -0.020 0.000 3.133 95 T HA 0.438 4.788 4.350 -0.000 0.000 0.329 95 T C 1.037 175.718 174.700 -0.031 0.000 1.248 95 T CA 0.288 62.371 62.100 -0.029 0.000 0.933 95 T CB 1.001 69.845 68.868 -0.039 0.000 1.943 95 T HN 0.189 nan 8.240 nan 0.000 0.572 96 G N -0.882 107.894 108.800 -0.039 0.000 2.937 96 G HA2 0.145 4.105 3.960 -0.000 0.000 0.162 96 G HA3 0.145 4.105 3.960 -0.000 0.000 0.162 96 G C 0.117 174.991 174.900 -0.044 0.000 1.352 96 G CA -0.359 44.718 45.100 -0.038 0.000 0.843 96 G HN 0.295 nan 8.290 nan 0.000 0.965 97 K N 1.524 121.890 120.400 -0.057 0.000 2.149 97 K HA 0.228 4.548 4.320 -0.000 0.000 0.245 97 K C -0.289 176.279 176.600 -0.054 0.000 1.024 97 K CA -0.544 55.703 56.287 -0.065 0.000 0.899 97 K CB 0.400 32.843 32.500 -0.095 0.000 1.038 97 K HN 0.009 nan 8.250 nan 0.000 0.496 98 N N 1.868 120.537 118.700 -0.052 0.000 2.466 98 N HA 0.023 4.763 4.740 -0.000 0.000 0.263 98 N C -0.050 175.433 175.510 -0.044 0.000 1.178 98 N CA -0.098 52.927 53.050 -0.042 0.000 0.983 98 N CB 0.077 38.542 38.487 -0.036 0.000 1.331 98 N HN 0.320 nan 8.380 nan 0.000 0.500 99 V N 0.101 119.991 119.914 -0.041 0.000 2.655 99 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 99 V C 0.613 176.688 176.094 -0.033 0.000 1.044 99 V CA -0.777 61.500 62.300 -0.039 0.000 1.095 99 V CB 0.719 32.523 31.823 -0.033 0.000 0.952 99 V HN 0.565 nan 8.190 nan 0.000 0.485 100 A N 6.019 128.819 122.820 -0.033 0.000 3.156 100 A HA 0.585 4.905 4.320 -0.000 0.000 0.311 100 A C -0.433 177.134 177.584 -0.028 0.000 1.129 100 A CA -0.605 51.415 52.037 -0.028 0.000 0.809 100 A CB 0.134 19.118 19.000 -0.026 0.000 1.257 100 A HN 0.951 nan 8.150 nan 0.000 0.491 101 L N 2.251 123.458 121.223 -0.027 0.000 2.623 101 L HA 0.099 4.439 4.340 -0.000 0.000 0.281 101 L C -0.114 176.734 176.870 -0.037 0.000 1.150 101 L CA -0.257 54.565 54.840 -0.030 0.000 0.965 101 L CB -0.135 41.909 42.059 -0.025 0.000 1.303 101 L HN 0.502 nan 8.230 nan 0.000 0.467 102 N N 3.315 121.987 118.700 -0.046 0.000 2.868 102 N HA 0.142 4.882 4.740 -0.000 0.000 0.252 102 N C -0.165 175.290 175.510 -0.091 0.000 1.130 102 N CA -0.141 52.874 53.050 -0.058 0.000 1.026 102 N CB 1.009 39.464 38.487 -0.053 0.000 1.335 102 N HN 0.200 nan 8.380 nan 0.000 0.516 103 V N 1.485 121.353 119.914 -0.076 0.000 2.843 103 V HA 0.069 4.189 4.120 -0.000 0.000 0.305 103 V C 0.613 176.645 176.094 -0.104 0.000 1.065 103 V CA 0.241 62.487 62.300 -0.089 0.000 1.116 103 V CB 1.066 32.857 31.823 -0.053 0.000 0.968 103 V HN 0.497 nan 8.190 nan 0.000 0.487 104 Q N 2.423 122.146 119.800 -0.129 0.000 2.309 104 Q HA 0.315 4.655 4.340 -0.000 0.000 0.273 104 Q C -0.400 175.588 176.000 -0.019 0.000 1.040 104 Q CA -0.519 55.231 55.803 -0.088 0.000 0.834 104 Q CB 2.446 31.096 28.738 -0.148 0.000 1.345 104 Q HN 0.942 nan 8.270 nan 0.000 0.414 105 E N 0.926 121.132 120.200 0.010 0.000 2.973 105 E HA 0.299 4.649 4.350 -0.000 0.000 0.279 105 E C -0.907 175.729 176.600 0.060 0.000 1.473 105 E CA -0.175 56.239 56.400 0.024 0.000 1.251 105 E CB 0.731 30.439 29.700 0.012 0.000 1.063 105 E HN 0.342 nan 8.360 nan 0.000 0.685 106 V N 1.971 121.908 119.914 0.039 0.000 2.567 106 V HA 0.010 4.130 4.120 -0.000 0.000 0.298 106 V C 0.034 176.137 176.094 0.014 0.000 1.047 106 V CA -0.627 61.696 62.300 0.038 0.000 0.880 106 V CB 1.511 33.352 31.823 0.030 0.000 1.009 106 V HN 0.629 nan 8.190 nan 0.000 0.429 107 Q N 2.097 121.905 119.800 0.012 0.000 2.197 107 Q HA -0.067 4.273 4.340 -0.000 0.000 0.207 107 Q C 0.892 176.889 176.000 -0.006 0.000 0.984 107 Q CA 1.478 57.283 55.803 0.002 0.000 0.869 107 Q CB -0.016 28.722 28.738 -0.000 0.000 0.906 107 Q HN 0.668 nan 8.270 nan 0.000 0.426 108 N N -1.512 117.183 118.700 -0.009 0.000 2.905 108 N HA 0.050 4.790 4.740 -0.000 0.000 0.255 108 N C -2.586 172.913 175.510 -0.018 0.000 1.199 108 N CA -0.885 52.157 53.050 -0.015 0.000 0.911 108 N CB 1.314 39.792 38.487 -0.016 0.000 1.550 108 N HN -0.199 nan 8.380 nan 0.000 0.599 109 P HA -0.067 nan 4.420 nan 0.000 0.220 109 P C 0.626 177.909 177.300 -0.029 0.000 1.148 109 P CA 1.007 64.091 63.100 -0.026 0.000 0.803 109 P CB 0.487 32.167 31.700 -0.033 0.000 0.782 110 N N -0.051 118.632 118.700 -0.027 0.000 2.396 110 N HA -0.025 4.715 4.740 -0.000 0.000 0.180 110 N C 1.624 177.120 175.510 -0.023 0.000 1.028 110 N CA 0.823 53.857 53.050 -0.027 0.000 0.893 110 N CB -0.537 37.936 38.487 -0.024 0.000 0.967 110 N HN 0.301 nan 8.380 nan 0.000 0.440 111 L N -0.471 120.738 121.223 -0.023 0.000 2.607 111 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 111 L C 0.617 177.470 176.870 -0.027 0.000 1.123 111 L CA -0.081 54.745 54.840 -0.023 0.000 0.890 111 L CB 0.245 42.289 42.059 -0.026 0.000 1.103 111 L HN -0.092 nan 8.230 nan 0.000 0.468 112 S N 0.209 115.893 115.700 -0.028 0.000 2.423 112 S HA 0.494 4.964 4.470 -0.000 0.000 0.317 112 S C 1.149 175.730 174.600 -0.032 0.000 1.065 112 S CA -0.092 58.089 58.200 -0.030 0.000 1.111 112 S CB 1.447 64.631 63.200 -0.027 0.000 0.968 112 S HN 0.276 nan 8.310 nan 0.000 0.474 113 A N 7.888 130.687 122.820 -0.035 0.000 1.873 113 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 113 A C -0.581 176.965 177.584 -0.064 0.000 1.193 113 A CA 1.605 53.610 52.037 -0.054 0.000 0.629 113 A CB -1.861 17.095 19.000 -0.075 0.000 0.826 113 A HN 0.670 nan 8.150 nan 0.000 0.447 114 P HA -0.160 nan 4.420 nan 0.000 0.216 114 P C 1.499 178.787 177.300 -0.020 0.000 1.153 114 P CA 1.006 64.092 63.100 -0.023 0.000 0.858 114 P CB -0.169 31.545 31.700 0.024 0.000 0.789 115 L N -1.279 119.933 121.223 -0.018 0.000 2.017 115 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 115 L C 2.380 179.227 176.870 -0.038 0.000 1.073 115 L CA 1.356 56.181 54.840 -0.024 0.000 0.745 115 L CB -1.167 40.874 42.059 -0.029 0.000 0.894 115 L HN -0.135 nan 8.230 nan 0.000 0.432 116 V N 0.129 120.017 119.914 -0.045 0.000 2.332 116 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 116 V C 2.702 178.760 176.094 -0.060 0.000 1.055 116 V CA 1.861 64.130 62.300 -0.051 0.000 1.038 116 V CB -1.109 30.686 31.823 -0.046 0.000 0.651 116 V HN 0.489 nan 8.190 nan 0.000 0.450 117 A N -0.247 122.530 122.820 -0.073 0.000 1.825 117 A HA -0.276 4.044 4.320 -0.000 0.000 0.214 117 A C 2.182 179.717 177.584 -0.082 0.000 1.206 117 A CA 1.893 53.874 52.037 -0.094 0.000 0.609 117 A CB -0.706 18.212 19.000 -0.137 0.000 0.851 117 A HN 0.576 nan 8.150 nan 0.000 0.445 118 Q N -0.754 119.012 119.800 -0.056 0.000 2.217 118 Q HA -0.259 4.081 4.340 -0.000 0.000 0.209 118 Q C 2.253 178.258 176.000 0.008 0.000 0.988 118 Q CA 1.841 57.644 55.803 0.000 0.000 0.878 118 Q CB -0.299 28.512 28.738 0.120 0.000 0.909 118 Q HN 0.685 nan 8.270 nan 0.000 0.424 119 R N 0.414 120.897 120.500 -0.028 0.000 2.082 119 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 119 R C 2.114 178.371 176.300 -0.072 0.000 1.140 119 R CA 1.767 57.836 56.100 -0.053 0.000 0.920 119 R CB -0.296 29.964 30.300 -0.067 0.000 0.828 119 R HN 0.127 nan 8.270 nan 0.000 0.430 120 V N 1.461 121.330 119.914 -0.076 0.000 2.407 120 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 120 V C 2.546 178.600 176.094 -0.068 0.000 1.055 120 V CA 1.750 64.000 62.300 -0.083 0.000 1.049 120 V CB -0.829 30.954 31.823 -0.067 0.000 0.662 120 V HN 0.601 nan 8.190 nan 0.000 0.455 121 A N -0.303 122.477 122.820 -0.065 0.000 1.940 121 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 121 A C 2.324 179.879 177.584 -0.048 0.000 1.176 121 A CA 2.124 54.120 52.037 -0.067 0.000 0.631 121 A CB -0.477 18.456 19.000 -0.110 0.000 0.814 121 A HN 0.630 nan 8.150 nan 0.000 0.446 122 E N -0.340 119.837 120.200 -0.037 0.000 2.106 122 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 122 E C 2.123 178.704 176.600 -0.033 0.000 0.984 122 E CA 1.104 57.493 56.400 -0.018 0.000 0.806 122 E CB -0.171 29.536 29.700 0.011 0.000 0.750 122 E HN 0.781 nan 8.360 nan 0.000 0.458 123 Q N 0.210 119.953 119.800 -0.096 0.000 2.135 123 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 123 Q C 2.328 178.358 176.000 0.049 0.000 0.981 123 Q CA 1.540 57.235 55.803 -0.181 0.000 0.856 123 Q CB -0.145 28.407 28.738 -0.310 0.000 0.902 123 Q HN 0.437 nan 8.270 nan 0.000 0.425 124 I N 0.742 121.342 120.570 0.051 0.000 2.252 124 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 124 I C 1.971 178.150 176.117 0.103 0.000 1.102 124 I CA 1.181 62.544 61.300 0.104 0.000 1.385 124 I CB -0.315 37.722 38.000 0.062 0.000 1.064 124 I HN 0.214 nan 8.210 nan 0.000 0.414 125 E N 0.718 120.947 120.200 0.049 0.000 2.160 125 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 125 E C 1.607 178.252 176.600 0.075 0.000 0.991 125 E CA 0.744 57.158 56.400 0.024 0.000 0.810 125 E CB -0.011 29.684 29.700 -0.008 0.000 0.742 125 E HN 0.317 nan 8.360 nan 0.000 0.466 126 R N 0.966 121.552 120.500 0.145 0.000 2.363 126 R HA 0.128 4.468 4.340 -0.000 0.000 0.236 126 R C -0.394 176.075 176.300 0.282 0.000 0.966 126 R CA -0.077 56.158 56.100 0.224 0.000 1.100 126 R CB -0.367 30.109 30.300 0.293 0.000 1.125 126 R HN 0.034 nan 8.270 nan 0.000 0.514 127 R N -0.351 120.280 120.500 0.218 0.000 2.331 127 R HA -0.189 4.151 4.340 -0.000 0.000 0.335 127 R C -1.035 175.308 176.300 0.072 0.000 1.089 127 R CA 0.560 56.740 56.100 0.134 0.000 0.921 127 R CB -1.884 28.438 30.300 0.037 0.000 2.657 127 R HN 0.093 nan 8.270 nan 0.000 0.496 128 F N -0.116 119.854 119.950 0.034 0.000 2.692 128 F HA 0.652 5.179 4.527 -0.000 0.000 0.320 128 F C 0.274 176.088 175.800 0.023 0.000 1.123 128 F CA -0.714 57.300 58.000 0.023 0.000 0.961 128 F CB 1.352 40.362 39.000 0.016 0.000 1.383 128 F HN 0.371 nan 8.300 nan 0.000 0.483 129 A N 1.382 124.340 122.820 0.231 0.000 2.526 129 A HA 0.305 4.625 4.320 -0.000 0.000 0.287 129 A C 0.844 178.504 177.584 0.127 0.000 1.232 129 A CA 0.004 52.121 52.037 0.134 0.000 0.900 129 A CB -0.869 18.199 19.000 0.113 0.000 1.077 129 A HN 0.656 nan 8.150 nan 0.000 0.535 130 V N 3.750 123.726 119.914 0.103 0.000 2.407 130 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 130 V C 2.621 178.750 176.094 0.059 0.000 1.055 130 V CA 2.402 64.753 62.300 0.085 0.000 1.049 130 V CB -0.863 31.008 31.823 0.081 0.000 0.662 130 V HN 1.005 nan 8.190 nan 0.000 0.455 131 R N 0.417 120.948 120.500 0.052 0.000 2.056 131 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 131 R C 2.521 178.839 176.300 0.030 0.000 1.149 131 R CA 1.797 57.920 56.100 0.040 0.000 0.937 131 R CB -0.281 30.042 30.300 0.038 0.000 0.835 131 R HN 0.336 nan 8.270 nan 0.000 0.430 132 R N -0.000 120.522 120.500 0.037 0.000 2.235 132 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 132 R C 2.011 178.325 176.300 0.023 0.000 1.059 132 R CA 1.019 57.137 56.100 0.029 0.000 0.997 132 R CB -0.116 30.207 30.300 0.037 0.000 0.884 132 R HN 0.363 nan 8.270 nan 0.000 0.462 133 A N 0.792 123.632 122.820 0.033 0.000 1.933 133 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 133 A C 1.983 179.558 177.584 -0.015 0.000 1.175 133 A CA 1.202 53.245 52.037 0.010 0.000 0.628 133 A CB -0.350 18.663 19.000 0.021 0.000 0.814 133 A HN 0.331 nan 8.150 nan 0.000 0.444 134 I N -1.063 119.500 120.570 -0.011 0.000 2.439 134 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 134 I C 2.510 178.601 176.117 -0.044 0.000 1.139 134 I CA 1.017 62.298 61.300 -0.032 0.000 1.438 134 I CB -0.254 37.726 38.000 -0.033 0.000 1.085 134 I HN 0.196 nan 8.210 nan 0.000 0.427 135 K N 1.331 121.713 120.400 -0.030 0.000 2.025 135 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 135 K C 2.034 178.616 176.600 -0.029 0.000 1.049 135 K CA 1.716 57.984 56.287 -0.032 0.000 0.933 135 K CB -0.184 32.307 32.500 -0.013 0.000 0.714 135 K HN 0.412 nan 8.250 nan 0.000 0.438 136 Q N -0.306 119.482 119.800 -0.021 0.000 2.119 136 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 136 Q C 2.106 178.087 176.000 -0.031 0.000 0.972 136 Q CA 1.355 57.145 55.803 -0.022 0.000 0.847 136 Q CB -0.156 28.571 28.738 -0.018 0.000 0.903 136 Q HN 0.347 nan 8.270 nan 0.000 0.433 137 A N 0.598 123.395 122.820 -0.038 0.000 1.883 137 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 137 A C 2.336 179.896 177.584 -0.040 0.000 1.186 137 A CA 1.581 53.592 52.037 -0.043 0.000 0.624 137 A CB -0.767 18.204 19.000 -0.048 0.000 0.822 137 A HN 0.218 nan 8.150 nan 0.000 0.444 138 V N -0.229 119.657 119.914 -0.047 0.000 2.515 138 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 138 V C 2.670 178.744 176.094 -0.034 0.000 1.058 138 V CA 2.184 64.455 62.300 -0.048 0.000 1.064 138 V CB -0.618 31.156 31.823 -0.081 0.000 0.675 138 V HN 0.697 nan 8.190 nan 0.000 0.461 139 Q N 0.648 120.429 119.800 -0.031 0.000 2.172 139 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 139 Q C 2.271 178.261 176.000 -0.016 0.000 0.964 139 Q CA 1.605 57.396 55.803 -0.020 0.000 0.855 139 Q CB -0.405 28.323 28.738 -0.017 0.000 0.918 139 Q HN 0.569 nan 8.270 nan 0.000 0.444 140 R N -0.820 119.668 120.500 -0.020 0.000 2.075 140 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 140 R C 1.832 178.123 176.300 -0.016 0.000 1.126 140 R CA 1.570 57.658 56.100 -0.020 0.000 0.963 140 R CB -0.132 30.151 30.300 -0.027 0.000 0.858 140 R HN 0.244 nan 8.270 nan 0.000 0.435 141 V N 1.071 120.976 119.914 -0.015 0.000 2.379 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 141 V C 2.502 178.596 176.094 0.001 0.000 1.044 141 V CA 1.431 63.726 62.300 -0.008 0.000 1.036 141 V CB -0.321 31.499 31.823 -0.005 0.000 0.664 141 V HN 0.329 nan 8.190 nan 0.000 0.453 142 M N -0.358 119.244 119.600 0.003 0.000 2.132 142 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 142 M C 2.164 178.469 176.300 0.008 0.000 1.065 142 M CA 1.539 56.846 55.300 0.012 0.000 1.122 142 M CB -1.124 31.482 32.600 0.011 0.000 1.365 142 M HN 0.435 nan 8.290 nan 0.000 0.411 143 E N -0.367 119.834 120.200 0.001 0.000 2.274 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 143 E C 2.100 178.699 176.600 -0.001 0.000 0.996 143 E CA 0.880 57.280 56.400 0.001 0.000 0.840 143 E CB 0.246 29.944 29.700 -0.002 0.000 0.772 143 E HN 0.345 nan 8.360 nan 0.000 0.491 144 S N -1.254 114.444 115.700 -0.004 0.000 2.343 144 S HA -0.066 4.404 4.470 -0.000 0.000 0.219 144 S C 1.475 176.072 174.600 -0.005 0.000 1.033 144 S CA 1.766 59.962 58.200 -0.007 0.000 1.014 144 S CB 0.032 63.225 63.200 -0.010 0.000 0.915 144 S HN 0.454 nan 8.310 nan 0.000 0.435 145 G N -0.811 107.988 108.800 -0.003 0.000 4.511 145 G HA2 0.371 4.331 3.960 -0.000 0.000 0.220 145 G HA3 0.371 4.331 3.960 -0.000 0.000 0.220 145 G C 0.149 175.048 174.900 -0.003 0.000 0.733 145 G CA 0.300 45.398 45.100 -0.003 0.000 0.897 145 G HN 0.772 nan 8.290 nan 0.000 0.691 146 A N 0.503 123.325 122.820 0.003 0.000 2.307 146 A HA 0.656 4.976 4.320 -0.000 0.000 0.271 146 A C 1.027 178.636 177.584 0.041 0.000 1.188 146 A CA 0.834 52.876 52.037 0.009 0.000 0.810 146 A CB 0.258 19.272 19.000 0.024 0.000 1.123 146 A HN 0.198 nan 8.150 nan 0.000 0.509 147 K N -0.834 119.619 120.400 0.089 0.000 2.520 147 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 147 K C 0.089 176.903 176.600 0.356 0.000 1.122 147 K CA 0.613 57.021 56.287 0.202 0.000 1.045 147 K CB 1.151 33.778 32.500 0.212 0.000 0.932 147 K HN 0.911 nan 8.250 nan 0.000 0.571 148 G N 0.718 109.688 108.800 0.284 0.000 2.691 148 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 148 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 148 G C -1.915 173.085 174.900 0.167 0.000 1.471 148 G CA -0.438 44.810 45.100 0.247 0.000 0.912 148 G HN 0.085 nan 8.290 nan 0.000 0.553 149 A N 1.160 124.035 122.820 0.091 0.000 2.572 149 A HA 0.974 5.294 4.320 -0.000 0.000 0.295 149 A C -0.849 176.737 177.584 0.003 0.000 1.072 149 A CA -0.800 51.271 52.037 0.057 0.000 0.691 149 A CB 2.402 21.413 19.000 0.017 0.000 1.291 149 A HN 1.083 nan 8.150 nan 0.000 0.404 150 K N 0.973 121.382 120.400 0.015 0.000 2.579 150 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 150 K C -2.245 174.354 176.600 -0.003 0.000 0.950 150 K CA -0.340 55.906 56.287 -0.068 0.000 0.862 150 K CB 1.983 34.429 32.500 -0.089 0.000 1.317 150 K HN 0.646 nan 8.250 nan 0.000 0.436 151 V N 5.340 125.187 119.914 -0.112 0.000 2.760 151 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 151 V C -0.788 175.260 176.094 -0.077 0.000 1.077 151 V CA -0.737 61.533 62.300 -0.050 0.000 0.910 151 V CB 1.985 33.772 31.823 -0.060 0.000 1.008 151 V HN 0.685 nan 8.190 nan 0.000 0.424 152 I N 4.788 125.365 120.570 0.012 0.000 2.571 152 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 152 I C -0.322 175.840 176.117 0.075 0.000 1.134 152 I CA -0.791 60.539 61.300 0.049 0.000 1.052 152 I CB 2.155 40.222 38.000 0.111 0.000 1.237 152 I HN 0.537 nan 8.210 nan 0.000 0.435 153 V N 2.981 122.934 119.914 0.065 0.000 3.109 153 V HA 0.934 5.054 4.120 -0.000 0.000 0.317 153 V C 0.077 176.226 176.094 0.091 0.000 1.074 153 V CA -0.319 62.023 62.300 0.070 0.000 1.033 153 V CB 1.705 33.560 31.823 0.054 0.000 1.111 153 V HN 0.847 nan 8.190 nan 0.000 0.458 154 S N -0.109 115.647 115.700 0.093 0.000 2.542 154 S HA 0.914 5.384 4.470 -0.000 0.000 0.276 154 S C -0.178 174.478 174.600 0.094 0.000 1.148 154 S CA -0.019 58.238 58.200 0.095 0.000 0.886 154 S CB 0.931 64.193 63.200 0.104 0.000 1.109 154 S HN 2.776 nan 8.310 nan 0.000 0.458 155 G N 1.790 110.644 108.800 0.089 0.000 2.331 155 G HA2 0.081 4.040 3.960 -0.000 0.000 0.479 155 G HA3 0.081 4.040 3.960 -0.000 0.000 0.479 155 G C -1.418 173.544 174.900 0.104 0.000 1.262 155 G CA -1.204 43.956 45.100 0.099 0.000 1.029 155 G HN 0.875 nan 8.290 nan 0.000 0.487 156 R N 0.666 121.249 120.500 0.137 0.000 2.606 156 R HA 0.143 4.483 4.340 -0.000 0.000 0.276 156 R C 0.651 177.001 176.300 0.084 0.000 1.416 156 R CA -0.186 55.968 56.100 0.091 0.000 1.064 156 R CB -0.337 30.016 30.300 0.089 0.000 1.117 156 R HN 0.348 nan 8.270 nan 0.000 0.543 157 I N 2.816 123.414 120.570 0.047 0.000 2.664 157 I HA -0.090 4.080 4.170 -0.000 0.000 0.284 157 I C 1.751 177.849 176.117 -0.032 0.000 1.154 157 I CA 1.085 62.412 61.300 0.046 0.000 1.402 157 I CB -0.505 37.519 38.000 0.039 0.000 1.395 157 I HN 0.936 nan 8.210 nan 0.000 0.545 158 G N 5.718 114.515 108.800 -0.005 0.000 3.163 158 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 158 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 158 G C 0.860 175.466 174.900 -0.489 0.000 1.300 158 G CA 0.485 45.524 45.100 -0.102 0.000 0.867 158 G HN 1.626 nan 8.290 nan 0.000 0.533 159 G N -0.955 107.509 108.800 -0.561 0.000 3.584 159 G HA2 0.534 4.494 3.960 -0.000 0.000 0.223 159 G HA3 0.534 4.494 3.960 -0.000 0.000 0.223 159 G C 0.172 174.862 174.900 -0.349 0.000 0.932 159 G CA 1.069 45.686 45.100 -0.806 0.000 1.111 159 G HN 2.027 nan 8.290 nan 0.000 0.689 160 A N 0.274 122.969 122.820 -0.208 0.000 2.407 160 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 160 A C 1.231 178.772 177.584 -0.072 0.000 1.082 160 A CA 0.605 52.578 52.037 -0.107 0.000 0.785 160 A CB 0.476 19.437 19.000 -0.065 0.000 1.020 160 A HN 0.381 nan 8.150 nan 0.000 0.489 161 E N 0.642 120.815 120.200 -0.046 0.000 2.012 161 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 161 E C 0.659 177.256 176.600 -0.006 0.000 1.007 161 E CA 1.293 57.681 56.400 -0.021 0.000 0.816 161 E CB -0.137 29.554 29.700 -0.014 0.000 0.762 161 E HN 0.762 nan 8.360 nan 0.000 0.451 162 Q N 0.716 120.513 119.800 -0.006 0.000 2.364 162 Q HA 0.203 4.542 4.340 -0.000 0.000 0.267 162 Q C -0.784 175.222 176.000 0.010 0.000 0.999 162 Q CA 0.014 55.819 55.803 0.004 0.000 0.886 162 Q CB 0.994 29.733 28.738 0.002 0.000 1.243 162 Q HN 0.228 nan 8.270 nan 0.000 0.415 163 A N 3.928 126.761 122.820 0.021 0.000 2.346 163 A HA 0.600 4.920 4.320 -0.000 0.000 0.255 163 A C -0.201 177.401 177.584 0.031 0.000 1.113 163 A CA 0.116 52.173 52.037 0.032 0.000 0.798 163 A CB 0.422 19.445 19.000 0.038 0.000 1.073 163 A HN 0.829 nan 8.150 nan 0.000 0.502 164 R N -1.741 118.784 120.500 0.042 0.000 2.712 164 R HA 0.540 4.880 4.340 -0.000 0.000 0.272 164 R C -1.701 174.636 176.300 0.061 0.000 1.032 164 R CA -0.024 56.102 56.100 0.045 0.000 0.874 164 R CB 1.632 31.955 30.300 0.038 0.000 1.256 164 R HN 0.868 nan 8.270 nan 0.000 0.468 165 T N 1.021 115.616 114.554 0.069 0.000 3.031 165 T HA 0.273 4.622 4.350 -0.000 0.000 0.305 165 T C -1.649 173.120 174.700 0.115 0.000 0.985 165 T CA -0.515 61.640 62.100 0.092 0.000 1.008 165 T CB 1.299 70.224 68.868 0.095 0.000 1.005 165 T HN 0.525 nan 8.240 nan 0.000 0.444 166 E N 4.212 124.482 120.200 0.117 0.000 2.046 166 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 166 E C -1.319 175.383 176.600 0.169 0.000 0.989 166 E CA -0.587 55.891 56.400 0.129 0.000 0.798 166 E CB 0.400 30.151 29.700 0.085 0.000 1.086 166 E HN 0.641 nan 8.360 nan 0.000 0.399 167 W N 4.575 125.883 121.300 0.014 0.000 2.365 167 W HA 0.619 5.279 4.660 -0.000 0.000 0.316 167 W C -1.012 175.511 176.519 0.006 0.000 1.164 167 W CA -0.355 56.993 57.345 0.006 0.000 1.204 167 W CB 0.931 30.389 29.460 -0.003 0.000 1.213 167 W HN 0.575 nan 8.180 nan 0.000 0.539 168 A N 4.382 126.769 122.820 -0.722 0.000 2.512 168 A HA 0.830 5.150 4.320 -0.000 0.000 0.294 168 A C -1.461 175.647 177.584 -0.793 0.000 1.054 168 A CA -0.085 51.537 52.037 -0.691 0.000 0.756 168 A CB 0.505 19.348 19.000 -0.262 0.000 1.293 168 A HN 1.571 nan 8.150 nan 0.000 0.395 169 A N 1.388 123.731 122.820 -0.794 0.000 2.540 169 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 169 A C -1.018 176.400 177.584 -0.278 0.000 1.083 169 A CA -0.110 51.632 52.037 -0.493 0.000 0.650 169 A CB 1.354 20.029 19.000 -0.542 0.000 1.292 169 A HN 1.475 nan 8.150 nan 0.000 0.435 170 Q N -0.863 118.853 119.800 -0.141 0.000 2.575 170 Q HA 0.514 4.854 4.340 -0.000 0.000 0.290 170 Q C 0.279 176.270 176.000 -0.015 0.000 0.963 170 Q CA 0.362 56.130 55.803 -0.058 0.000 0.783 170 Q CB 1.799 30.510 28.738 -0.045 0.000 1.467 170 Q HN 2.829 nan 8.270 nan 0.000 0.402 171 G N 1.627 110.431 108.800 0.006 0.000 2.514 171 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 171 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 171 G C -0.909 173.990 174.900 -0.002 0.000 1.150 171 G CA 0.094 45.208 45.100 0.022 0.000 0.959 171 G HN 0.617 nan 8.290 nan 0.000 0.556 172 R N -1.092 119.393 120.500 -0.026 0.000 2.807 172 R HA 0.640 4.980 4.340 -0.000 0.000 0.276 172 R C -1.025 175.185 176.300 -0.149 0.000 0.979 172 R CA -0.548 55.477 56.100 -0.126 0.000 0.928 172 R CB 2.550 32.692 30.300 -0.264 0.000 1.191 172 R HN 0.656 nan 8.270 nan 0.000 0.471 173 V N 1.965 121.802 119.914 -0.129 0.000 2.786 173 V HA 0.158 4.278 4.120 -0.000 0.000 0.326 173 V C -2.385 173.685 176.094 -0.040 0.000 1.185 173 V CA -1.036 61.233 62.300 -0.053 0.000 1.355 173 V CB 0.990 32.825 31.823 0.020 0.000 1.275 173 V HN 0.677 nan 8.190 nan 0.000 0.611 174 P HA 0.122 nan 4.420 nan 0.000 0.252 174 P C 1.134 178.480 177.300 0.076 0.000 1.635 174 P CA 0.276 63.364 63.100 -0.021 0.000 1.206 174 P CB 0.396 32.046 31.700 -0.083 0.000 1.911 175 L N 1.365 122.641 121.223 0.089 0.000 2.353 175 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 175 L C 1.776 178.628 176.870 -0.030 0.000 1.133 175 L CA 1.261 56.139 54.840 0.065 0.000 0.798 175 L CB -0.280 41.784 42.059 0.007 0.000 0.922 175 L HN 0.432 nan 8.230 nan 0.000 0.445 176 H N -1.204 117.869 119.070 0.005 0.000 2.535 176 H HA 0.087 4.643 4.556 -0.000 0.000 0.273 176 H C 0.365 175.788 175.328 0.157 0.000 0.983 176 H CA 0.597 56.645 56.048 -0.000 0.000 1.238 176 H CB 0.048 29.799 29.762 -0.018 0.000 1.412 176 H HN 0.298 nan 8.280 nan 0.000 0.562 177 T N 2.015 116.722 114.554 0.254 0.000 2.909 177 T HA 0.089 4.439 4.350 -0.000 0.000 0.289 177 T C 1.559 176.417 174.700 0.264 0.000 1.005 177 T CA -0.556 61.680 62.100 0.226 0.000 1.084 177 T CB 1.768 70.722 68.868 0.143 0.000 0.975 177 T HN -0.007 nan 8.240 nan 0.000 0.509 178 L N 1.671 122.997 121.223 0.172 0.000 2.130 178 L HA 0.103 4.443 4.340 -0.000 0.000 0.200 178 L C 1.917 178.827 176.870 0.068 0.000 1.075 178 L CA 1.419 56.294 54.840 0.059 0.000 0.768 178 L CB -0.801 41.215 42.059 -0.071 0.000 0.933 178 L HN 0.711 nan 8.230 nan 0.000 0.451 179 R N 0.479 121.028 120.500 0.082 0.000 4.559 179 R HA 0.298 4.638 4.340 -0.000 0.000 0.177 179 R C 0.610 177.015 176.300 0.175 0.000 1.875 179 R CA 0.607 56.761 56.100 0.090 0.000 1.509 179 R CB -0.318 30.027 30.300 0.075 0.000 1.395 179 R HN 0.151 nan 8.270 nan 0.000 0.830 180 A N 1.775 124.717 122.820 0.203 0.000 2.048 180 A HA 0.050 4.370 4.320 -0.000 0.000 0.197 180 A C 0.572 178.260 177.584 0.174 0.000 1.486 180 A CA 0.053 52.323 52.037 0.388 0.000 1.029 180 A CB 0.159 19.429 19.000 0.450 0.000 1.101 180 A HN 0.627 nan 8.150 nan 0.000 0.470 181 N N -0.004 118.750 118.700 0.091 0.000 2.642 181 N HA -0.152 4.588 4.740 -0.000 0.000 0.269 181 N C -0.870 174.656 175.510 0.027 0.000 1.073 181 N CA 0.645 53.703 53.050 0.013 0.000 0.748 181 N CB -1.668 36.785 38.487 -0.057 0.000 0.894 181 N HN 0.501 nan 8.380 nan 0.000 0.548 182 I N 0.575 121.212 120.570 0.112 0.000 2.328 182 I HA 0.169 4.339 4.170 -0.000 0.000 0.287 182 I C 0.459 176.627 176.117 0.085 0.000 1.012 182 I CA -0.938 60.452 61.300 0.150 0.000 1.195 182 I CB 0.972 39.144 38.000 0.286 0.000 1.350 182 I HN 0.236 nan 8.210 nan 0.000 0.464 183 D N 5.693 126.118 120.400 0.042 0.000 2.390 183 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 183 D C -0.853 175.447 176.300 -0.001 0.000 1.144 183 D CA 0.311 54.321 54.000 0.017 0.000 0.880 183 D CB 0.589 41.383 40.800 -0.009 0.000 1.182 183 D HN 0.295 nan 8.370 nan 0.000 0.451 184 Y N 1.911 122.139 120.300 -0.121 0.000 2.310 184 Y HA 0.501 5.051 4.550 -0.000 0.000 0.326 184 Y C 0.485 176.340 175.900 -0.075 0.000 1.151 184 Y CA -0.385 57.602 58.100 -0.188 0.000 1.195 184 Y CB 1.584 40.012 38.460 -0.055 0.000 1.210 184 Y HN 0.374 nan 8.280 nan 0.000 0.483 185 G N 6.800 115.184 108.800 -0.694 0.000 3.712 185 G HA2 0.250 4.210 3.960 -0.000 0.000 0.327 185 G HA3 0.250 4.210 3.960 -0.000 0.000 0.327 185 G C -1.562 173.073 174.900 -0.441 0.000 1.566 185 G CA -0.379 44.492 45.100 -0.382 0.000 0.953 185 G HN 0.552 nan 8.290 nan 0.000 0.488 186 F N 2.511 122.192 119.950 -0.448 0.000 2.403 186 F HA 0.754 5.281 4.527 -0.000 0.000 0.320 186 F C 0.223 175.973 175.800 -0.084 0.000 1.176 186 F CA -0.406 57.475 58.000 -0.199 0.000 1.206 186 F CB 1.585 40.645 39.000 0.100 0.000 1.235 186 F HN 0.654 nan 8.300 nan 0.000 0.565 187 A N 4.245 126.284 122.820 -1.303 0.000 2.583 187 A HA 0.534 4.854 4.320 -0.000 0.000 0.298 187 A C -1.805 175.180 177.584 -0.998 0.000 1.055 187 A CA -0.844 50.642 52.037 -0.919 0.000 0.714 187 A CB 0.455 19.219 19.000 -0.394 0.000 1.277 187 A HN 0.612 nan 8.150 nan 0.000 0.406 188 L N 0.413 121.257 121.223 -0.632 0.000 2.682 188 L HA 0.877 5.217 4.340 -0.000 0.000 0.209 188 L C 0.955 177.694 176.870 -0.219 0.000 1.195 188 L CA 0.556 55.189 54.840 -0.345 0.000 0.869 188 L CB 0.602 42.540 42.059 -0.202 0.000 1.599 188 L HN 1.624 nan 8.230 nan 0.000 0.518 189 A N 0.292 123.029 122.820 -0.139 0.000 2.330 189 A HA 0.318 4.638 4.320 -0.000 0.000 0.303 189 A C -0.455 177.066 177.584 -0.105 0.000 1.150 189 A CA -0.681 51.292 52.037 -0.107 0.000 0.921 189 A CB 0.224 19.177 19.000 -0.080 0.000 1.462 189 A HN 0.587 nan 8.150 nan 0.000 0.388 190 R N 1.357 121.792 120.500 -0.109 0.000 2.489 190 R HA 0.466 4.806 4.340 -0.000 0.000 0.287 190 R C 0.351 176.546 176.300 -0.174 0.000 1.053 190 R CA 1.006 57.032 56.100 -0.123 0.000 1.036 190 R CB 0.601 30.842 30.300 -0.098 0.000 0.966 190 R HN 0.768 nan 8.270 nan 0.000 0.432 191 T N -1.813 112.572 114.554 -0.281 0.000 2.906 191 T HA 0.179 4.529 4.350 -0.000 0.000 0.295 191 T C 0.914 175.359 174.700 -0.425 0.000 1.075 191 T CA -0.955 60.853 62.100 -0.486 0.000 1.005 191 T CB 1.907 70.115 68.868 -1.099 0.000 1.136 191 T HN 0.400 nan 8.240 nan 0.000 0.498 192 T N 0.730 115.089 114.554 -0.325 0.000 3.051 192 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 192 T C 0.835 175.510 174.700 -0.042 0.000 1.127 192 T CA 1.357 63.390 62.100 -0.112 0.000 1.107 192 T CB -0.678 68.195 68.868 0.009 0.000 0.898 192 T HN 0.841 nan 8.240 nan 0.000 0.517 193 Y N -0.603 119.703 120.300 0.010 0.000 2.500 193 Y HA 0.661 5.211 4.550 -0.000 0.000 0.246 193 Y C 0.892 176.799 175.900 0.012 0.000 1.146 193 Y CA -0.594 57.512 58.100 0.010 0.000 1.230 193 Y CB 0.141 38.607 38.460 0.011 0.000 1.214 193 Y HN 0.143 nan 8.280 nan 0.000 0.526 194 G N -0.005 108.713 108.800 -0.137 0.000 2.403 194 G HA2 0.236 4.196 3.960 -0.000 0.000 0.223 194 G HA3 0.236 4.196 3.960 -0.000 0.000 0.223 194 G C -1.482 173.358 174.900 -0.099 0.000 1.287 194 G CA -0.315 44.761 45.100 -0.039 0.000 0.982 194 G HN 0.114 nan 8.290 nan 0.000 0.471 195 V N 0.772 120.675 119.914 -0.018 0.000 3.406 195 V HA 0.924 5.044 4.120 -0.000 0.000 0.305 195 V C -0.176 175.924 176.094 0.010 0.000 1.136 195 V CA -0.739 61.551 62.300 -0.015 0.000 1.011 195 V CB 1.697 33.533 31.823 0.022 0.000 1.221 195 V HN 1.055 nan 8.190 nan 0.000 0.454 196 L N 0.972 122.206 121.223 0.018 0.000 2.905 196 L HA 0.468 4.808 4.340 -0.000 0.000 0.260 196 L C -0.231 176.661 176.870 0.036 0.000 0.933 196 L CA 0.136 55.001 54.840 0.041 0.000 1.034 196 L CB 0.929 43.005 42.059 0.028 0.000 1.550 196 L HN 0.844 nan 8.230 nan 0.000 0.480 197 G N 3.194 112.045 108.800 0.085 0.000 2.476 197 G HA2 0.583 4.543 3.960 -0.000 0.000 0.269 197 G HA3 0.583 4.543 3.960 -0.000 0.000 0.269 197 G C -0.910 174.037 174.900 0.077 0.000 1.195 197 G CA -0.271 44.910 45.100 0.135 0.000 0.843 197 G HN 0.381 nan 8.290 nan 0.000 0.545 198 V N 1.158 121.099 119.914 0.045 0.000 2.760 198 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 198 V C -0.254 175.882 176.094 0.070 0.000 1.077 198 V CA -0.917 61.380 62.300 -0.006 0.000 0.910 198 V CB 2.092 33.835 31.823 -0.133 0.000 1.008 198 V HN 0.798 nan 8.190 nan 0.000 0.424 199 K N 1.946 122.385 120.400 0.064 0.000 2.443 199 K HA 0.941 5.261 4.320 -0.000 0.000 0.251 199 K C -1.071 175.530 176.600 0.002 0.000 0.972 199 K CA -0.778 55.537 56.287 0.047 0.000 0.833 199 K CB 2.732 35.394 32.500 0.269 0.000 1.317 199 K HN 0.914 nan 8.250 nan 0.000 0.441 200 A N 2.000 124.746 122.820 -0.123 0.000 2.491 200 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 200 A C -2.106 175.418 177.584 -0.101 0.000 1.047 200 A CA -0.634 51.381 52.037 -0.036 0.000 0.735 200 A CB 0.655 19.587 19.000 -0.113 0.000 1.281 200 A HN 0.566 nan 8.150 nan 0.000 0.398 201 Y N 2.784 123.063 120.300 -0.035 0.000 2.338 201 Y HA 0.606 5.156 4.550 -0.000 0.000 0.333 201 Y C -0.142 175.788 175.900 0.049 0.000 0.968 201 Y CA -1.289 56.835 58.100 0.040 0.000 1.123 201 Y CB 1.838 40.347 38.460 0.081 0.000 1.165 201 Y HN 0.497 nan 8.280 nan 0.000 0.452 202 I N 4.890 125.559 120.570 0.165 0.000 2.420 202 I HA 0.170 4.340 4.170 -0.000 0.000 0.282 202 I C -0.680 175.539 176.117 0.170 0.000 1.019 202 I CA -0.994 60.386 61.300 0.133 0.000 1.130 202 I CB 0.786 38.815 38.000 0.048 0.000 1.262 202 I HN 0.447 nan 8.210 nan 0.000 0.454 203 F N 7.363 127.356 119.950 0.072 0.000 2.427 203 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 203 F C -0.049 175.775 175.800 0.040 0.000 1.100 203 F CA 0.191 58.229 58.000 0.064 0.000 1.191 203 F CB 0.925 39.966 39.000 0.069 0.000 1.128 203 F HN 0.420 nan 8.300 nan 0.000 0.533 204 L N 3.713 124.447 121.223 -0.816 0.000 2.681 204 L HA 0.387 4.727 4.340 -0.000 0.000 0.163 204 L C 1.326 177.761 176.870 -0.726 0.000 1.188 204 L CA 0.065 54.530 54.840 -0.625 0.000 0.944 204 L CB -0.919 40.979 42.059 -0.269 0.000 1.835 204 L HN 0.691 nan 8.230 nan 0.000 0.510 205 G N 0.282 108.794 108.800 -0.480 0.000 2.667 205 G HA2 0.389 4.349 3.960 -0.000 0.000 0.250 205 G HA3 0.389 4.349 3.960 -0.000 0.000 0.250 205 G C -0.871 173.884 174.900 -0.242 0.000 1.212 205 G CA 0.248 45.179 45.100 -0.282 0.000 0.874 205 G HN 0.297 nan 8.290 nan 0.000 0.561 206 E N -1.237 118.921 120.200 -0.071 0.000 2.388 206 E HA 0.413 4.763 4.350 -0.000 0.000 0.282 206 E C -0.345 176.277 176.600 0.037 0.000 1.026 206 E CA -0.669 55.760 56.400 0.047 0.000 0.820 206 E CB 1.875 31.642 29.700 0.112 0.000 1.226 206 E HN 0.825 nan 8.360 nan 0.000 0.432 207 V N 0.000 119.948 119.914 0.056 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.037 0.000 1.235 207 V CB 0.000 31.842 31.823 0.031 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556