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 3pyn_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 -0.337 118.356 118.700 -0.011 0.000 3.251 3 N HA 0.229 4.969 4.740 0.000 0.000 0.227 3 N C -0.511 174.983 175.510 -0.027 0.000 1.084 3 N CA 0.193 53.231 53.050 -0.020 0.000 1.167 3 N CB -0.102 38.368 38.487 -0.027 0.000 1.548 3 N HN 0.690 nan 8.380 nan 0.000 0.592 4 K N 1.990 122.359 120.400 -0.052 0.000 5.349 4 K HA -0.128 4.193 4.320 0.000 0.000 0.360 4 K C -0.246 176.315 176.600 -0.065 0.000 0.960 4 K CA 0.007 56.248 56.287 -0.076 0.000 1.134 4 K CB -1.504 30.986 32.500 -0.017 0.000 1.782 4 K HN 0.453 nan 8.250 nan 0.000 0.408 5 I N -0.082 120.418 120.570 -0.115 0.000 2.948 5 I HA -0.025 4.145 4.170 0.000 0.000 0.290 5 I C 0.869 176.968 176.117 -0.031 0.000 1.226 5 I CA 0.220 61.476 61.300 -0.074 0.000 1.413 5 I CB 0.240 38.188 38.000 -0.088 0.000 1.352 5 I HN 0.535 nan 8.210 nan 0.000 0.597 6 H N 7.043 126.028 119.070 -0.142 0.000 3.145 6 H HA 0.075 4.631 4.556 0.000 0.000 0.288 6 H C -1.668 173.574 175.328 -0.145 0.000 0.969 6 H CA -1.145 54.772 56.048 -0.219 0.000 1.444 6 H CB 0.793 30.375 29.762 -0.300 0.000 1.500 6 H HN 0.451 nan 8.280 nan 0.000 0.552 7 P HA -0.243 nan 4.420 nan 0.000 0.217 7 P C 1.373 178.549 177.300 -0.206 0.000 1.148 7 P CA 0.881 63.956 63.100 -0.043 0.000 0.828 7 P CB 0.237 32.005 31.700 0.113 0.000 0.783 8 I N -0.785 119.354 120.570 -0.718 0.000 2.202 8 I HA -0.084 4.086 4.170 0.000 0.000 0.242 8 I C 2.441 178.299 176.117 -0.432 0.000 1.091 8 I CA 1.928 62.865 61.300 -0.604 0.000 1.368 8 I CB -2.216 35.311 38.000 -0.789 0.000 1.058 8 I HN 0.009 nan 8.210 nan 0.000 0.410 9 G N -0.282 108.247 108.800 -0.452 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 1.627 176.464 174.900 -0.105 0.000 1.119 9 G CA 0.160 45.124 45.100 -0.226 0.000 0.766 9 G HN 0.291 nan 8.290 nan 0.000 0.552 10 F N 1.371 121.182 119.950 -0.231 0.000 2.219 10 F HA 0.199 4.726 4.527 0.000 0.000 0.294 10 F C 2.311 178.025 175.800 -0.143 0.000 1.086 10 F CA 0.603 58.511 58.000 -0.154 0.000 1.330 10 F CB 0.232 39.158 39.000 -0.124 0.000 1.047 10 F HN -0.065 nan 8.300 nan 0.000 0.495 11 R N 0.832 121.218 120.500 -0.191 0.000 2.313 11 R HA 0.039 4.379 4.340 0.000 0.000 0.199 11 R C 2.196 178.329 176.300 -0.278 0.000 0.958 11 R CA 0.008 55.956 56.100 -0.252 0.000 1.047 11 R CB -1.078 29.144 30.300 -0.129 0.000 0.955 11 R HN 0.339 nan 8.270 nan 0.000 0.481 12 L N 0.682 121.712 121.223 -0.321 0.000 2.010 12 L HA -0.191 4.149 4.340 0.000 0.000 0.219 12 L C 1.790 178.367 176.870 -0.489 0.000 1.077 12 L CA 2.502 57.067 54.840 -0.458 0.000 0.773 12 L CB -1.220 40.559 42.059 -0.467 0.000 0.892 12 L HN 0.254 nan 8.230 nan 0.000 0.436 13 G N -0.650 107.958 108.800 -0.320 0.000 2.404 13 G HA2 -0.200 3.760 3.960 0.000 0.000 0.213 13 G HA3 -0.200 3.760 3.960 0.000 0.000 0.213 13 G C 1.626 176.462 174.900 -0.106 0.000 1.189 13 G CA 0.742 45.738 45.100 -0.173 0.000 0.796 13 G HN 0.462 nan 8.290 nan 0.000 0.532 14 I N 0.094 120.580 120.570 -0.140 0.000 2.330 14 I HA -0.034 4.136 4.170 0.000 0.000 0.229 14 I C 2.613 178.684 176.117 -0.076 0.000 1.063 14 I CA 1.620 62.863 61.300 -0.095 0.000 1.367 14 I CB -0.374 37.556 38.000 -0.116 0.000 1.158 14 I HN 0.176 nan 8.210 nan 0.000 0.411 15 T N 1.095 115.591 114.554 -0.096 0.000 2.700 15 T HA -0.180 4.170 4.350 0.000 0.000 0.226 15 T C 0.834 175.496 174.700 -0.063 0.000 1.209 15 T CA 0.510 62.571 62.100 -0.065 0.000 1.755 15 T CB -0.404 68.430 68.868 -0.057 0.000 1.080 15 T HN 0.303 nan 8.240 nan 0.000 0.380 16 R N 2.055 122.504 120.500 -0.084 0.000 2.543 16 R HA 0.096 4.436 4.340 0.000 0.000 0.277 16 R C -0.864 175.374 176.300 -0.104 0.000 1.074 16 R CA -0.192 55.862 56.100 -0.077 0.000 1.076 16 R CB 0.226 30.474 30.300 -0.087 0.000 0.993 16 R HN 0.332 nan 8.270 nan 0.000 0.459 17 D N 2.499 122.891 120.400 -0.014 0.000 2.432 17 D HA 0.137 4.777 4.640 0.000 0.000 0.258 17 D C -0.101 176.257 176.300 0.097 0.000 1.146 17 D CA -0.278 53.777 54.000 0.091 0.000 1.015 17 D CB 0.339 41.296 40.800 0.261 0.000 1.107 17 D HN 0.456 nan 8.370 nan 0.000 0.529 18 W N 1.177 122.474 121.300 -0.005 0.000 2.435 18 W HA -0.075 4.585 4.660 0.000 0.000 0.337 18 W C 1.504 178.044 176.519 0.036 0.000 1.300 18 W CA 0.269 57.616 57.345 0.004 0.000 1.298 18 W CB 0.204 29.655 29.460 -0.015 0.000 1.217 18 W HN 0.605 nan 8.180 nan 0.000 0.565 19 E N 1.751 122.061 120.200 0.184 0.000 2.401 19 E HA -0.145 4.205 4.350 0.000 0.000 0.199 19 E C 0.365 177.100 176.600 0.224 0.000 1.023 19 E CA 0.677 57.175 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 0.159 nan 8.360 nan 0.000 0.523 20 S N -0.021 115.858 115.700 0.298 0.000 2.571 20 S HA 0.239 4.709 4.470 0.000 0.000 0.238 20 S C -1.103 173.683 174.600 0.310 0.000 1.153 20 S CA -0.964 57.440 58.200 0.340 0.000 1.141 20 S CB 0.415 63.839 63.200 0.373 0.000 1.133 20 S HN 0.295 nan 8.310 nan 0.000 0.464 21 R N 4.408 125.088 120.500 0.300 0.000 2.294 21 R HA 0.816 5.156 4.340 0.000 0.000 0.319 21 R C -0.698 175.752 176.300 0.250 0.000 0.984 21 R CA -0.619 55.548 56.100 0.111 0.000 0.861 21 R CB 0.850 31.216 30.300 0.111 0.000 1.104 21 R HN 0.622 nan 8.270 nan 0.000 0.451 22 W N 1.880 123.116 121.300 -0.107 0.000 3.235 22 W HA 0.185 4.845 4.660 0.000 0.000 0.318 22 W C -2.467 174.005 176.519 -0.079 0.000 1.124 22 W CA -1.455 55.846 57.345 -0.073 0.000 1.110 22 W CB -0.223 29.196 29.460 -0.068 0.000 1.415 22 W HN 0.589 nan 8.180 nan 0.000 0.563 23 Y N 2.186 122.541 120.300 0.092 0.000 2.374 23 Y HA 0.749 5.299 4.550 0.000 0.000 0.322 23 Y C -0.377 175.604 175.900 0.135 0.000 1.275 23 Y CA 0.253 58.341 58.100 -0.020 0.000 1.307 23 Y CB 1.517 39.975 38.460 -0.003 0.000 1.282 23 Y HN 0.778 nan 8.280 nan 0.000 0.509 24 A N 1.859 124.088 122.820 -0.984 0.000 2.594 24 A HA 0.587 4.907 4.320 0.000 0.000 0.296 24 A C -0.769 176.440 177.584 -0.624 0.000 1.061 24 A CA -0.309 51.454 52.037 -0.457 0.000 0.689 24 A CB 0.478 19.341 19.000 -0.229 0.000 1.280 24 A HN 1.172 nan 8.150 nan 0.000 0.406 25 G N 0.034 108.767 108.800 -0.111 0.000 2.539 25 G HA2 0.443 4.403 3.960 0.000 0.000 0.258 25 G HA3 0.443 4.403 3.960 0.000 0.000 0.258 25 G C 0.645 175.580 174.900 0.059 0.000 1.202 25 G CA -0.097 45.018 45.100 0.025 0.000 0.851 25 G HN 1.061 nan 8.290 nan 0.000 0.556 26 K N -0.006 120.428 120.400 0.058 0.000 2.574 26 K HA 0.016 4.336 4.320 0.000 0.000 0.193 26 K C 1.344 177.991 176.600 0.079 0.000 1.035 26 K CA 0.641 56.959 56.287 0.051 0.000 0.982 26 K CB 0.146 32.660 32.500 0.023 0.000 0.795 26 K HN 0.332 nan 8.250 nan 0.000 0.491 27 K N 0.944 121.403 120.400 0.099 0.000 2.128 27 K HA -0.024 4.296 4.320 0.000 0.000 0.202 27 K C 1.050 177.749 176.600 0.164 0.000 1.050 27 K CA 0.972 57.323 56.287 0.107 0.000 0.966 27 K CB 0.244 32.797 32.500 0.088 0.000 0.759 27 K HN 0.320 nan 8.250 nan 0.000 0.454 28 Q N -0.873 119.043 119.800 0.194 0.000 2.055 28 Q HA 0.094 4.434 4.340 0.000 0.000 0.226 28 Q C 0.470 176.634 176.000 0.273 0.000 0.805 28 Q CA -0.181 55.800 55.803 0.297 0.000 1.072 28 Q CB 0.481 29.342 28.738 0.206 0.000 1.219 28 Q HN 0.162 nan 8.270 nan 0.000 0.451 29 Y N 2.197 122.557 120.300 0.100 0.000 2.151 29 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 29 Y C 2.358 178.324 175.900 0.110 0.000 1.166 29 Y CA 2.293 60.448 58.100 0.093 0.000 1.163 29 Y CB 0.133 38.575 38.460 -0.030 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 0.266 0.000 2.070 30 R HA -0.203 4.137 4.340 0.000 0.000 0.232 30 R C 2.249 178.550 176.300 0.001 0.000 1.138 30 R CA 2.081 58.226 56.100 0.075 0.000 0.936 30 R CB -0.708 29.493 30.300 -0.165 0.000 0.839 30 R HN 0.472 nan 8.270 nan 0.000 0.429 31 H N 0.572 119.705 119.070 0.105 0.000 2.387 31 H HA -0.132 4.424 4.556 0.000 0.000 0.299 31 H C 2.283 177.626 175.328 0.024 0.000 1.099 31 H CA 1.735 57.816 56.048 0.054 0.000 1.315 31 H CB -0.182 29.599 29.762 0.032 0.000 1.380 31 H HN 0.289 nan 8.280 nan 0.000 0.513 32 L N 0.005 121.311 121.223 0.139 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 -0.016 0.000 1.072 32 L CA 0.627 55.447 54.840 -0.033 0.000 0.744 32 L CB -0.372 41.648 42.059 -0.065 0.000 0.895 32 L HN 0.145 nan 8.230 nan 0.000 0.433 33 L N -0.331 121.024 121.223 0.219 0.000 2.201 33 L HA -0.142 4.198 4.340 0.000 0.000 0.212 33 L C 2.181 179.145 176.870 0.157 0.000 1.105 33 L CA 1.305 56.323 54.840 0.297 0.000 0.775 33 L CB -0.419 41.838 42.059 0.330 0.000 0.913 33 L HN 0.134 nan 8.230 nan 0.000 0.440 34 L N -0.800 120.487 121.223 0.107 0.000 1.970 34 L HA -0.207 4.133 4.340 0.000 0.000 0.212 34 L C 2.465 179.365 176.870 0.050 0.000 1.071 34 L CA 1.559 56.441 54.840 0.070 0.000 0.751 34 L CB -0.348 41.742 42.059 0.052 0.000 0.889 34 L HN 0.279 nan 8.230 nan 0.000 0.432 35 E N -0.385 119.831 120.200 0.027 0.000 2.106 35 E HA -0.265 4.085 4.350 0.000 0.000 0.192 35 E C 1.808 178.396 176.600 -0.021 0.000 0.984 35 E CA 1.226 57.623 56.400 -0.004 0.000 0.806 35 E CB -0.794 28.886 29.700 -0.032 0.000 0.750 35 E HN 0.589 nan 8.360 nan 0.000 0.458 36 D N 0.709 121.086 120.400 -0.039 0.000 2.190 36 D HA -0.212 4.428 4.640 0.000 0.000 0.200 36 D C 1.900 178.228 176.300 0.047 0.000 0.992 36 D CA 1.251 55.233 54.000 -0.029 0.000 0.854 36 D CB 0.299 41.106 40.800 0.012 0.000 0.936 36 D HN 0.079 nan 8.370 nan 0.000 0.462 37 Q N 0.911 120.752 119.800 0.068 0.000 1.994 37 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 37 Q C 2.368 178.399 176.000 0.051 0.000 0.976 37 Q CA 1.915 57.763 55.803 0.075 0.000 0.828 37 Q CB -0.299 28.486 28.738 0.079 0.000 0.894 37 Q HN 0.385 nan 8.270 nan 0.000 0.432 38 R N -0.125 120.396 120.500 0.036 0.000 2.159 38 R HA -0.117 4.223 4.340 0.000 0.000 0.237 38 R C 2.023 178.336 176.300 0.021 0.000 1.131 38 R CA 1.570 57.686 56.100 0.027 0.000 0.982 38 R CB -0.816 29.497 30.300 0.020 0.000 0.868 38 R HN 0.311 nan 8.270 nan 0.000 0.453 39 I N 1.439 122.018 120.570 0.015 0.000 2.090 39 I HA -0.250 3.920 4.170 0.000 0.000 0.236 39 I C 2.536 178.669 176.117 0.026 0.000 1.064 39 I CA 1.672 62.978 61.300 0.010 0.000 1.324 39 I CB -0.316 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 0.882 121.406 120.500 0.040 0.000 2.159 40 R HA -0.109 4.231 4.340 0.000 0.000 0.237 40 R C 2.347 178.679 176.300 0.054 0.000 1.131 40 R CA 1.286 57.420 56.100 0.056 0.000 0.982 40 R CB -0.778 29.568 30.300 0.077 0.000 0.868 40 R HN 0.507 nan 8.270 nan 0.000 0.453 41 G N 1.330 110.158 108.800 0.046 0.000 2.404 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 41 G C 1.306 176.225 174.900 0.032 0.000 1.174 41 G CA 0.287 45.411 45.100 0.039 0.000 0.780 41 G HN 0.177 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 0.129 4.469 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 1.210 56.065 54.840 0.024 0.000 0.759 42 L CB -0.388 41.681 42.059 0.017 0.000 0.903 42 L HN 0.215 nan 8.230 nan 0.000 0.435 43 L N -1.068 120.177 121.223 0.037 0.000 2.027 43 L HA -0.137 4.203 4.340 0.000 0.000 0.206 43 L C 2.561 179.470 176.870 0.066 0.000 1.074 43 L CA 1.026 55.894 54.840 0.046 0.000 0.745 43 L CB -0.861 41.226 42.059 0.046 0.000 0.898 43 L HN 0.224 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 1.871 178.516 176.600 0.075 0.000 0.997 44 E CA 1.257 57.705 56.400 0.081 0.000 0.810 44 E CB -0.050 29.681 29.700 0.052 0.000 0.738 44 E HN 0.285 nan 8.360 nan 0.000 0.467 45 K N 1.513 121.941 120.400 0.048 0.000 1.995 45 K HA -0.090 4.230 4.320 0.000 0.000 0.217 45 K C 0.761 177.401 176.600 0.067 0.000 1.030 45 K CA 1.217 57.527 56.287 0.038 0.000 0.971 45 K CB -0.141 32.372 32.500 0.022 0.000 0.775 45 K HN -0.084 nan 8.250 nan 0.000 0.446 46 E N 0.411 120.641 120.200 0.051 0.000 2.515 46 E HA 0.101 4.451 4.350 0.000 0.000 0.315 46 E C -0.188 176.443 176.600 0.051 0.000 1.523 46 E CA 0.033 56.462 56.400 0.048 0.000 1.704 46 E CB 0.099 29.817 29.700 0.030 0.000 1.395 46 E HN 0.231 nan 8.360 nan 0.000 0.490 47 L N -1.230 120.040 121.223 0.078 0.000 4.623 47 L HA 0.032 4.372 4.340 0.000 0.000 0.468 47 L C 0.852 177.769 176.870 0.077 0.000 0.911 47 L CA 0.105 54.981 54.840 0.060 0.000 1.860 47 L CB -0.290 41.799 42.059 0.050 0.000 2.029 47 L HN 0.220 nan 8.230 nan 0.000 0.620 48 Y N 0.762 121.062 120.300 0.001 0.000 2.483 48 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 48 Y C 2.108 178.003 175.900 -0.008 0.000 1.143 48 Y CA 1.765 59.863 58.100 -0.003 0.000 1.289 48 Y CB -0.201 38.255 38.460 -0.007 0.000 0.983 48 Y HN 0.287 nan 8.280 nan 0.000 0.556 49 S N 0.639 116.304 115.700 -0.059 0.000 2.359 49 S HA -0.288 4.182 4.470 0.000 0.000 0.223 49 S C 2.167 176.644 174.600 -0.205 0.000 1.039 49 S CA 1.539 59.667 58.200 -0.119 0.000 1.042 49 S CB -0.904 62.279 63.200 -0.029 0.000 0.915 49 S HN 0.624 nan 8.310 nan 0.000 0.439 50 A N 0.483 123.216 122.820 -0.145 0.000 2.235 50 A HA 0.470 4.790 4.320 0.000 0.000 0.208 50 A C 1.261 178.740 177.584 -0.175 0.000 1.172 50 A CA 0.613 52.572 52.037 -0.129 0.000 0.786 50 A CB -0.922 18.035 19.000 -0.071 0.000 0.804 50 A HN 1.147 nan 8.150 nan 0.000 0.479 51 G N 0.292 108.919 108.800 -0.288 0.000 2.587 51 G HA2 -0.097 3.863 3.960 0.000 0.000 0.274 51 G HA3 -0.097 3.863 3.960 0.000 0.000 0.274 51 G C -0.123 174.715 174.900 -0.103 0.000 1.046 51 G CA 0.102 45.019 45.100 -0.305 0.000 1.308 51 G HN 1.466 nan 8.290 nan 0.000 0.529 52 L N 0.173 121.382 121.223 -0.023 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 0.078 0.000 1.153 52 L CA -0.176 54.690 54.840 0.045 0.000 0.808 52 L CB 1.524 43.624 42.059 0.069 0.000 1.126 52 L HN 0.787 nan 8.230 nan 0.000 0.460 53 A N 2.094 124.968 122.820 0.090 0.000 2.017 53 A HA 0.364 4.684 4.320 0.000 0.000 0.194 53 A C 0.437 178.086 177.584 0.108 0.000 1.985 53 A CA -0.379 51.710 52.037 0.088 0.000 1.584 53 A CB -0.152 18.880 19.000 0.054 0.000 1.244 53 A HN 0.698 nan 8.150 nan 0.000 0.587 54 R N 1.042 121.605 120.500 0.105 0.000 2.488 54 R HA 0.235 4.575 4.340 0.000 0.000 0.306 54 R C -0.490 175.959 176.300 0.250 0.000 1.271 54 R CA 0.199 56.372 56.100 0.121 0.000 1.022 54 R CB -0.557 29.707 30.300 -0.061 0.000 1.054 54 R HN 0.323 nan 8.270 nan 0.000 0.500 55 V N 5.163 125.181 119.914 0.173 0.000 2.149 55 V HA 0.090 4.210 4.120 0.000 0.000 0.245 55 V C -0.375 175.815 176.094 0.160 0.000 1.349 55 V CA -0.449 61.942 62.300 0.153 0.000 1.289 55 V CB -0.376 31.515 31.823 0.113 0.000 1.401 55 V HN 0.705 nan 8.190 nan 0.000 0.501 56 D N 4.414 124.934 120.400 0.200 0.000 2.399 56 D HA 0.294 4.934 4.640 0.000 0.000 0.241 56 D C -0.307 176.077 176.300 0.140 0.000 1.133 56 D CA 0.181 54.294 54.000 0.189 0.000 0.890 56 D CB 0.685 41.627 40.800 0.238 0.000 1.201 56 D HN 0.368 nan 8.370 nan 0.000 0.432 57 I N 2.251 122.920 120.570 0.164 0.000 2.686 57 I HA 0.330 4.500 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 -0.602 60.776 61.300 0.130 0.000 1.038 57 I CB 1.938 40.013 38.000 0.124 0.000 1.238 57 I HN 0.453 nan 8.210 nan 0.000 0.420 58 E N 4.910 125.160 120.200 0.082 0.000 2.275 58 E HA 0.661 5.011 4.350 0.000 0.000 0.270 58 E C -1.127 175.463 176.600 -0.018 0.000 0.882 58 E CA -0.819 55.644 56.400 0.104 0.000 0.758 58 E CB 3.274 33.025 29.700 0.085 0.000 1.195 58 E HN 0.453 nan 8.360 nan 0.000 0.419 59 R N 0.853 121.365 120.500 0.021 0.000 2.799 59 R HA 0.795 5.135 4.340 0.000 0.000 0.270 59 R C -0.387 175.953 176.300 0.066 0.000 1.010 59 R CA -0.483 55.550 56.100 -0.112 0.000 0.916 59 R CB 1.888 31.851 30.300 -0.562 0.000 1.228 59 R HN 0.572 nan 8.270 nan 0.000 0.469 60 A N 0.092 122.924 122.820 0.021 0.000 1.459 60 A HA 0.538 4.858 4.320 0.000 0.000 0.204 60 A C -0.935 176.679 177.584 0.050 0.000 1.955 60 A CA 0.641 52.728 52.037 0.084 0.000 1.576 60 A CB 0.544 19.583 19.000 0.066 0.000 1.510 60 A HN 0.718 nan 8.150 nan 0.000 0.301 61 A N -0.163 122.658 122.820 0.002 0.000 2.599 61 A HA 0.537 4.857 4.320 0.000 0.000 0.300 61 A C -0.144 177.423 177.584 -0.029 0.000 1.151 61 A CA 0.588 52.621 52.037 -0.006 0.000 0.883 61 A CB -0.313 18.692 19.000 0.009 0.000 1.480 61 A HN 0.635 nan 8.150 nan 0.000 0.401 62 D N 0.058 120.427 120.400 -0.052 0.000 2.758 62 D HA -0.196 4.444 4.640 0.000 0.000 0.191 62 D C 0.324 176.587 176.300 -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 0.880 nan 8.370 nan 0.000 0.430 63 N N 0.616 119.281 118.700 -0.058 0.000 2.438 63 N HA 0.391 5.131 4.740 0.000 0.000 0.282 63 N C -0.809 174.653 175.510 -0.081 0.000 1.037 63 N CA -0.370 52.647 53.050 -0.055 0.000 0.942 63 N CB 1.837 40.305 38.487 -0.032 0.000 1.136 63 N HN 0.002 nan 8.380 nan 0.000 0.481 64 V N 0.742 120.607 119.914 -0.081 0.000 2.501 64 V HA 0.427 4.547 4.120 0.000 0.000 0.277 64 V C -0.036 176.021 176.094 -0.062 0.000 1.004 64 V CA -1.099 61.139 62.300 -0.103 0.000 0.862 64 V CB 0.965 32.703 31.823 -0.143 0.000 1.035 64 V HN 0.912 nan 8.190 nan 0.000 0.448 65 A N 4.316 127.114 122.820 -0.038 0.000 2.544 65 A HA 0.489 4.809 4.320 0.000 0.000 0.301 65 A C 0.316 177.893 177.584 -0.011 0.000 1.368 65 A CA -0.122 51.905 52.037 -0.018 0.000 1.045 65 A CB 0.015 19.016 19.000 0.001 0.000 1.129 65 A HN 0.769 nan 8.150 nan 0.000 0.540 66 V N 4.251 124.152 119.914 -0.021 0.000 2.008 66 V HA 0.026 4.146 4.120 0.000 0.000 0.262 66 V C 0.738 176.821 176.094 -0.020 0.000 1.580 66 V CA 0.062 62.354 62.300 -0.012 0.000 1.515 66 V CB -1.038 30.774 31.823 -0.018 0.000 1.474 66 V HN 0.782 nan 8.190 nan 0.000 0.504 67 T N 2.494 117.036 114.554 -0.021 0.000 2.784 67 T HA 0.225 4.575 4.350 0.000 0.000 0.291 67 T C 0.127 174.764 174.700 -0.105 0.000 0.942 67 T CA 0.237 62.285 62.100 -0.087 0.000 1.161 67 T CB 0.738 69.552 68.868 -0.090 0.000 0.885 67 T HN 0.253 nan 8.240 nan 0.000 0.534 68 V N 6.072 125.899 119.914 -0.144 0.000 2.350 68 V HA 0.216 4.336 4.120 0.000 0.000 0.285 68 V C 0.247 176.260 176.094 -0.134 0.000 1.014 68 V CA -0.995 61.261 62.300 -0.073 0.000 0.831 68 V CB 0.640 32.454 31.823 -0.015 0.000 1.000 68 V HN 0.855 nan 8.190 nan 0.000 0.433 69 H N 3.523 122.606 119.070 0.022 0.000 2.722 69 H HA 0.575 5.131 4.556 0.000 0.000 0.328 69 H C -0.524 174.808 175.328 0.006 0.000 1.067 69 H CA -0.077 55.979 56.048 0.014 0.000 1.447 69 H CB 1.942 31.714 29.762 0.017 0.000 1.469 69 H HN 0.392 nan 8.280 nan 0.000 0.544 70 V N 1.189 121.156 119.914 0.088 0.000 3.049 70 V HA 0.230 4.350 4.120 0.000 0.000 0.309 70 V C 0.953 177.057 176.094 0.017 0.000 1.148 70 V CA -0.478 61.843 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 0.896 nan 8.190 nan 0.000 0.430 71 A N 2.129 124.942 122.820 -0.012 0.000 1.877 71 A HA -0.011 4.310 4.320 0.000 0.000 0.216 71 A C 1.090 178.660 177.584 -0.023 0.000 1.186 71 A CA 1.687 53.711 52.037 -0.022 0.000 0.620 71 A CB -0.040 18.932 19.000 -0.047 0.000 0.822 71 A HN 0.698 nan 8.150 nan 0.000 0.443 72 K N -0.414 119.967 120.400 -0.032 0.000 2.690 72 K HA 0.280 4.600 4.320 0.000 0.000 0.243 72 K C -2.597 173.987 176.600 -0.028 0.000 0.982 72 K CA -1.610 54.660 56.287 -0.029 0.000 0.955 72 K CB 1.766 34.245 32.500 -0.035 0.000 1.185 72 K HN -0.002 nan 8.250 nan 0.000 0.467 73 P HA -0.045 nan 4.420 nan 0.000 0.234 73 P C 1.080 178.367 177.300 -0.021 0.000 1.167 73 P CA 0.656 63.743 63.100 -0.021 0.000 0.763 73 P CB 0.280 31.968 31.700 -0.020 0.000 0.835 74 G N 0.436 109.223 108.800 -0.021 0.000 2.479 74 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 74 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 74 G C 1.422 176.310 174.900 -0.019 0.000 1.115 74 G CA 0.530 45.619 45.100 -0.019 0.000 0.757 74 G HN 0.259 nan 8.290 nan 0.000 0.560 75 V N 0.575 120.475 119.914 -0.023 0.000 3.125 75 V HA -0.026 4.094 4.120 0.000 0.000 0.249 75 V C 2.727 178.810 176.094 -0.019 0.000 1.113 75 V CA 1.079 63.366 62.300 -0.023 0.000 1.106 75 V CB 0.609 32.413 31.823 -0.031 0.000 0.768 75 V HN 0.346 nan 8.190 nan 0.000 0.468 76 V N -2.278 117.624 119.914 -0.019 0.000 3.510 76 V HA 0.167 4.287 4.120 0.000 0.000 0.270 76 V C 1.534 177.619 176.094 -0.014 0.000 1.201 76 V CA 1.527 63.818 62.300 -0.016 0.000 1.166 76 V CB -0.445 31.368 31.823 -0.017 0.000 0.825 76 V HN 0.477 nan 8.190 nan 0.000 0.484 77 I N -0.318 120.244 120.570 -0.015 0.000 4.312 77 I HA 0.521 4.691 4.170 0.000 0.000 0.324 77 I C 1.901 178.011 176.117 -0.011 0.000 1.298 77 I CA 0.631 61.923 61.300 -0.013 0.000 1.231 77 I CB 0.422 38.414 38.000 -0.014 0.000 1.152 77 I HN 0.439 nan 8.210 nan 0.000 0.421 78 G N 3.092 111.885 108.800 -0.011 0.000 2.889 78 G HA2 -0.277 3.683 3.960 0.000 0.000 0.308 78 G HA3 -0.277 3.683 3.960 0.000 0.000 0.308 78 G C 0.186 175.081 174.900 -0.009 0.000 1.248 78 G CA 0.352 45.446 45.100 -0.010 0.000 0.982 78 G HN 0.378 nan 8.290 nan 0.000 0.571 79 R N 1.216 121.711 120.500 -0.008 0.000 2.510 79 R HA 0.571 4.911 4.340 0.000 0.000 0.294 79 R C 0.930 177.225 176.300 -0.007 0.000 1.056 79 R CA 0.363 56.458 56.100 -0.008 0.000 0.918 79 R CB 0.700 30.996 30.300 -0.007 0.000 1.187 79 R HN 2.516 nan 8.270 nan 0.000 0.437 80 G N 1.915 110.710 108.800 -0.008 0.000 3.639 80 G HA2 -0.299 3.662 3.960 0.000 0.000 0.224 80 G HA3 -0.299 3.662 3.960 0.000 0.000 0.224 80 G C 0.449 175.344 174.900 -0.008 0.000 1.339 80 G CA 0.565 45.661 45.100 -0.008 0.000 0.933 80 G HN 1.663 nan 8.290 nan 0.000 0.568 81 G N -0.977 107.818 108.800 -0.008 0.000 3.100 81 G HA2 0.566 4.527 3.960 0.000 0.000 0.233 81 G HA3 0.566 4.527 3.960 0.000 0.000 0.233 81 G C -0.302 174.593 174.900 -0.008 0.000 3.794 81 G CA 0.906 46.001 45.100 -0.009 0.000 0.453 81 G HN 0.685 nan 8.290 nan 0.000 0.329 82 E N 0.142 120.337 120.200 -0.008 0.000 3.001 82 E HA 0.080 4.430 4.350 0.000 0.000 0.211 82 E C 2.037 178.633 176.600 -0.007 0.000 1.026 82 E CA -0.285 56.111 56.400 -0.007 0.000 1.614 82 E CB 0.414 30.111 29.700 -0.006 0.000 1.672 82 E HN 0.253 nan 8.360 nan 0.000 0.869 83 R N 1.921 122.417 120.500 -0.007 0.000 2.070 83 R HA -0.098 4.242 4.340 0.000 0.000 0.233 83 R C 2.166 178.462 176.300 -0.007 0.000 1.137 83 R CA 1.542 57.638 56.100 -0.006 0.000 0.945 83 R CB -0.698 29.598 30.300 -0.007 0.000 0.845 83 R HN 0.211 nan 8.270 nan 0.000 0.430 84 I N 0.658 121.223 120.570 -0.010 0.000 2.286 84 I HA -0.168 4.002 4.170 0.000 0.000 0.248 84 I C 1.821 177.931 176.117 -0.011 0.000 1.115 84 I CA 1.527 62.820 61.300 -0.011 0.000 1.392 84 I CB -0.315 37.677 38.000 -0.014 0.000 1.065 84 I HN 0.101 nan 8.210 nan 0.000 0.418 85 R N 0.390 120.884 120.500 -0.010 0.000 2.070 85 R HA -0.099 4.241 4.340 0.000 0.000 0.233 85 R C 2.363 178.658 176.300 -0.009 0.000 1.137 85 R CA 2.019 58.114 56.100 -0.010 0.000 0.945 85 R CB -1.370 28.924 30.300 -0.009 0.000 0.845 85 R HN 0.495 nan 8.270 nan 0.000 0.430 86 V N -1.131 118.779 119.914 -0.007 0.000 2.913 86 V HA -0.066 4.054 4.120 0.000 0.000 0.260 86 V C 1.799 177.890 176.094 -0.005 0.000 1.098 86 V CA 1.395 63.691 62.300 -0.006 0.000 1.121 86 V CB -0.632 31.189 31.823 -0.004 0.000 0.714 86 V HN 0.179 nan 8.190 nan 0.000 0.487 87 L N -0.222 120.997 121.223 -0.006 0.000 2.072 87 L HA 0.003 4.343 4.340 0.000 0.000 0.205 87 L C 3.077 179.942 176.870 -0.008 0.000 1.079 87 L CA 1.624 56.461 54.840 -0.005 0.000 0.752 87 L CB -0.504 41.552 42.059 -0.005 0.000 0.906 87 L HN 0.203 nan 8.230 nan 0.000 0.436 88 R N -0.105 120.388 120.500 -0.011 0.000 2.120 88 R HA -0.204 4.136 4.340 0.000 0.000 0.234 88 R C 2.118 178.410 176.300 -0.013 0.000 1.123 88 R CA 1.284 57.376 56.100 -0.014 0.000 0.975 88 R CB -0.216 30.075 30.300 -0.016 0.000 0.866 88 R HN 0.286 nan 8.270 nan 0.000 0.446 89 E N 1.617 121.810 120.200 -0.011 0.000 2.007 89 E HA -0.200 4.150 4.350 0.000 0.000 0.194 89 E C 1.620 178.214 176.600 -0.009 0.000 0.999 89 E CA 1.609 58.003 56.400 -0.010 0.000 0.811 89 E CB -0.106 29.589 29.700 -0.008 0.000 0.762 89 E HN 0.125 nan 8.360 nan 0.000 0.450 90 E N 0.538 120.734 120.200 -0.007 0.000 2.209 90 E HA -0.154 4.196 4.350 0.000 0.000 0.196 90 E C 2.262 178.857 176.600 -0.007 0.000 0.993 90 E CA 0.570 56.967 56.400 -0.005 0.000 0.819 90 E CB -0.366 29.333 29.700 -0.002 0.000 0.745 90 E HN 0.381 nan 8.360 nan 0.000 0.477 91 L N 0.430 121.647 121.223 -0.010 0.000 1.961 91 L HA -0.131 4.209 4.340 0.000 0.000 0.209 91 L C 2.201 179.060 176.870 -0.019 0.000 1.075 91 L CA 1.517 56.349 54.840 -0.014 0.000 0.749 91 L CB -0.336 41.712 42.059 -0.017 0.000 0.890 91 L HN 0.079 nan 8.230 nan 0.000 0.433 92 A N -0.923 121.884 122.820 -0.021 0.000 2.209 92 A HA -0.187 4.133 4.320 0.000 0.000 0.212 92 A C 2.193 179.765 177.584 -0.019 0.000 1.158 92 A CA 1.159 53.182 52.037 -0.024 0.000 0.742 92 A CB -0.457 18.528 19.000 -0.025 0.000 0.790 92 A HN 0.444 nan 8.150 nan 0.000 0.472 93 K N -0.200 120.191 120.400 -0.015 0.000 2.103 93 K HA -0.083 4.237 4.320 0.000 0.000 0.207 93 K C 1.303 177.897 176.600 -0.011 0.000 1.048 93 K CA 1.586 57.866 56.287 -0.011 0.000 0.930 93 K CB -0.176 32.319 32.500 -0.008 0.000 0.716 93 K HN 0.536 nan 8.250 nan 0.000 0.444 94 L N -0.365 120.851 121.223 -0.011 0.000 2.609 94 L HA 0.102 4.442 4.340 0.000 0.000 0.230 94 L C 1.048 177.910 176.870 -0.014 0.000 1.087 94 L CA -0.155 54.679 54.840 -0.010 0.000 0.874 94 L CB 0.483 42.539 42.059 -0.006 0.000 1.114 94 L HN 0.098 nan 8.230 nan 0.000 0.488 95 T N -1.041 113.501 114.554 -0.020 0.000 3.133 95 T HA 0.440 4.790 4.350 0.000 0.000 0.329 95 T C 1.036 175.718 174.700 -0.031 0.000 1.248 95 T CA 0.288 62.370 62.100 -0.029 0.000 0.933 95 T CB 1.003 69.847 68.868 -0.039 0.000 1.943 95 T HN 0.187 nan 8.240 nan 0.000 0.572 96 G N -0.876 107.900 108.800 -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 0.117 174.990 174.900 -0.044 0.000 1.352 96 G CA -0.359 44.718 45.100 -0.037 0.000 0.843 96 G HN 0.295 nan 8.290 nan 0.000 0.965 97 K N 1.523 121.889 120.400 -0.057 0.000 2.149 97 K HA 0.227 4.547 4.320 0.000 0.000 0.245 97 K C -0.289 176.278 176.600 -0.054 0.000 1.024 97 K CA -0.542 55.706 56.287 -0.065 0.000 0.899 97 K CB 0.398 32.841 32.500 -0.095 0.000 1.038 97 K HN 0.008 nan 8.250 nan 0.000 0.496 98 N N 1.869 120.538 118.700 -0.052 0.000 2.466 98 N HA 0.023 4.763 4.740 0.000 0.000 0.263 98 N C -0.052 175.432 175.510 -0.044 0.000 1.178 98 N CA -0.098 52.927 53.050 -0.042 0.000 0.983 98 N CB 0.074 38.540 38.487 -0.036 0.000 1.331 98 N HN 0.320 nan 8.380 nan 0.000 0.500 99 V N 0.100 119.990 119.914 -0.041 0.000 2.655 99 V HA 0.508 4.628 4.120 0.000 0.000 0.300 99 V C 0.614 176.688 176.094 -0.033 0.000 1.044 99 V CA -0.777 61.499 62.300 -0.039 0.000 1.095 99 V CB 0.718 32.521 31.823 -0.033 0.000 0.952 99 V HN 0.564 nan 8.190 nan 0.000 0.485 100 A N 6.017 128.817 122.820 -0.033 0.000 3.156 100 A HA 0.586 4.906 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 -0.606 51.414 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 2.254 123.460 121.223 -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 -0.254 54.568 54.840 -0.030 0.000 0.965 101 L CB -0.133 41.911 42.059 -0.025 0.000 1.303 101 L HN 0.502 nan 8.230 nan 0.000 0.467 102 N N 3.321 121.993 118.700 -0.047 0.000 2.868 102 N HA 0.143 4.883 4.740 0.000 0.000 0.252 102 N C -0.165 175.290 175.510 -0.092 0.000 1.130 102 N CA -0.143 52.872 53.050 -0.058 0.000 1.026 102 N CB 1.016 39.472 38.487 -0.053 0.000 1.335 102 N HN 0.201 nan 8.380 nan 0.000 0.516 103 V N 1.481 121.350 119.914 -0.076 0.000 2.843 103 V HA 0.068 4.188 4.120 0.000 0.000 0.305 103 V C 0.614 176.645 176.094 -0.105 0.000 1.065 103 V CA 0.243 62.489 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 2.409 122.131 119.800 -0.130 0.000 2.309 104 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 104 Q C -0.405 175.583 176.000 -0.019 0.000 1.040 104 Q CA -0.520 55.229 55.803 -0.089 0.000 0.834 104 Q CB 2.449 31.098 28.738 -0.148 0.000 1.345 104 Q HN 0.941 nan 8.270 nan 0.000 0.414 105 E N 0.919 121.125 120.200 0.010 0.000 2.973 105 E HA 0.303 4.653 4.350 0.000 0.000 0.279 105 E C -0.909 175.727 176.600 0.060 0.000 1.473 105 E CA -0.182 56.232 56.400 0.024 0.000 1.251 105 E CB 0.737 30.444 29.700 0.012 0.000 1.063 105 E HN 0.342 nan 8.360 nan 0.000 0.685 106 V N 1.980 121.917 119.914 0.039 0.000 2.567 106 V HA 0.010 4.130 4.120 0.000 0.000 0.298 106 V C 0.032 176.135 176.094 0.015 0.000 1.047 106 V CA -0.626 61.697 62.300 0.038 0.000 0.880 106 V CB 1.509 33.349 31.823 0.030 0.000 1.009 106 V HN 0.629 nan 8.190 nan 0.000 0.429 107 Q N 2.099 121.906 119.800 0.012 0.000 2.197 107 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 107 Q C 0.893 176.889 176.000 -0.006 0.000 0.984 107 Q CA 1.476 57.280 55.803 0.002 0.000 0.869 107 Q CB -0.018 28.720 28.738 -0.000 0.000 0.906 107 Q HN 0.667 nan 8.270 nan 0.000 0.426 108 N N -1.506 117.188 118.700 -0.009 0.000 2.905 108 N HA 0.050 4.790 4.740 0.000 0.000 0.255 108 N C -2.585 172.914 175.510 -0.018 0.000 1.199 108 N CA -0.880 52.161 53.050 -0.015 0.000 0.911 108 N CB 1.307 39.785 38.487 -0.016 0.000 1.550 108 N HN -0.198 nan 8.380 nan 0.000 0.599 109 P HA -0.069 nan 4.420 nan 0.000 0.220 109 P C 0.620 177.903 177.300 -0.029 0.000 1.148 109 P CA 1.010 64.094 63.100 -0.026 0.000 0.803 109 P CB 0.485 32.165 31.700 -0.033 0.000 0.782 110 N N -0.070 118.614 118.700 -0.027 0.000 2.396 110 N HA -0.022 4.718 4.740 0.000 0.000 0.180 110 N C 1.619 177.115 175.510 -0.023 0.000 1.028 110 N CA 0.814 53.848 53.050 -0.027 0.000 0.893 110 N CB -0.521 37.952 38.487 -0.024 0.000 0.967 110 N HN 0.302 nan 8.380 nan 0.000 0.440 111 L N -0.468 120.741 121.223 -0.023 0.000 2.607 111 L HA 0.204 4.544 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 0.253 42.297 42.059 -0.026 0.000 1.103 111 L HN -0.092 nan 8.230 nan 0.000 0.468 112 S N 0.224 115.907 115.700 -0.028 0.000 2.423 112 S HA 0.491 4.961 4.470 0.000 0.000 0.317 112 S C 1.160 175.741 174.600 -0.032 0.000 1.065 112 S CA -0.089 58.093 58.200 -0.030 0.000 1.111 112 S CB 1.431 64.615 63.200 -0.027 0.000 0.968 112 S HN 0.277 nan 8.310 nan 0.000 0.474 113 A N 7.875 130.674 122.820 -0.035 0.000 1.873 113 A HA 0.023 4.343 4.320 0.000 0.000 0.218 113 A C -0.581 176.965 177.584 -0.063 0.000 1.193 113 A CA 1.636 53.640 52.037 -0.054 0.000 0.629 113 A CB -1.864 17.091 19.000 -0.075 0.000 0.826 113 A HN 0.670 nan 8.150 nan 0.000 0.447 114 P HA -0.157 nan 4.420 nan 0.000 0.216 114 P C 1.504 178.792 177.300 -0.019 0.000 1.153 114 P CA 0.996 64.082 63.100 -0.022 0.000 0.858 114 P CB -0.171 31.544 31.700 0.024 0.000 0.789 115 L N -1.253 119.960 121.223 -0.018 0.000 2.017 115 L HA -0.151 4.189 4.340 0.000 0.000 0.208 115 L C 2.382 179.229 176.870 -0.038 0.000 1.073 115 L CA 1.383 56.209 54.840 -0.024 0.000 0.745 115 L CB -1.192 40.849 42.059 -0.029 0.000 0.894 115 L HN -0.134 nan 8.230 nan 0.000 0.432 116 V N 0.132 120.019 119.914 -0.045 0.000 2.332 116 V HA -0.329 3.791 4.120 0.000 0.000 0.248 116 V C 2.704 178.762 176.094 -0.060 0.000 1.055 116 V CA 1.872 64.141 62.300 -0.051 0.000 1.038 116 V CB -1.118 30.677 31.823 -0.046 0.000 0.651 116 V HN 0.492 nan 8.190 nan 0.000 0.450 117 A N -0.245 122.532 122.820 -0.073 0.000 1.825 117 A HA -0.279 4.041 4.320 0.000 0.000 0.214 117 A C 2.181 179.716 177.584 -0.081 0.000 1.206 117 A CA 1.913 53.894 52.037 -0.094 0.000 0.609 117 A CB -0.716 18.201 19.000 -0.137 0.000 0.851 117 A HN 0.578 nan 8.150 nan 0.000 0.445 118 Q N -0.758 119.009 119.800 -0.056 0.000 2.217 118 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 118 Q C 2.252 178.257 176.000 0.008 0.000 0.988 118 Q CA 1.843 57.646 55.803 0.001 0.000 0.878 118 Q CB -0.299 28.512 28.738 0.122 0.000 0.909 118 Q HN 0.685 nan 8.270 nan 0.000 0.424 119 R N 0.416 120.899 120.500 -0.028 0.000 2.082 119 R HA -0.149 4.191 4.340 0.000 0.000 0.228 119 R C 2.116 178.373 176.300 -0.072 0.000 1.140 119 R CA 1.771 57.840 56.100 -0.053 0.000 0.920 119 R CB -0.301 29.959 30.300 -0.067 0.000 0.828 119 R HN 0.128 nan 8.270 nan 0.000 0.430 120 V N 1.463 121.331 119.914 -0.076 0.000 2.407 120 V HA -0.190 3.930 4.120 0.000 0.000 0.248 120 V C 2.548 178.601 176.094 -0.068 0.000 1.055 120 V CA 1.762 64.012 62.300 -0.083 0.000 1.049 120 V CB -0.840 30.943 31.823 -0.067 0.000 0.662 120 V HN 0.603 nan 8.190 nan 0.000 0.455 121 A N -0.311 122.470 122.820 -0.065 0.000 1.940 121 A HA -0.301 4.019 4.320 0.000 0.000 0.219 121 A C 2.325 179.880 177.584 -0.048 0.000 1.176 121 A CA 2.126 54.123 52.037 -0.067 0.000 0.631 121 A CB -0.480 18.454 19.000 -0.110 0.000 0.814 121 A HN 0.630 nan 8.150 nan 0.000 0.446 122 E N -0.346 119.832 120.200 -0.037 0.000 2.106 122 E HA -0.223 4.127 4.350 0.000 0.000 0.192 122 E C 2.124 178.705 176.600 -0.032 0.000 0.984 122 E CA 1.103 57.493 56.400 -0.017 0.000 0.806 122 E CB -0.170 29.537 29.700 0.012 0.000 0.750 122 E HN 0.781 nan 8.360 nan 0.000 0.458 123 Q N 0.211 119.954 119.800 -0.095 0.000 2.135 123 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 123 Q C 2.330 178.359 176.000 0.049 0.000 0.981 123 Q CA 1.541 57.235 55.803 -0.181 0.000 0.856 123 Q CB -0.144 28.408 28.738 -0.310 0.000 0.902 123 Q HN 0.437 nan 8.270 nan 0.000 0.425 124 I N 0.744 121.344 120.570 0.051 0.000 2.252 124 I HA -0.244 3.926 4.170 0.000 0.000 0.245 124 I C 1.970 178.149 176.117 0.103 0.000 1.102 124 I CA 1.187 62.549 61.300 0.104 0.000 1.385 124 I CB -0.319 37.718 38.000 0.062 0.000 1.064 124 I HN 0.215 nan 8.210 nan 0.000 0.414 125 E N 0.716 120.946 120.200 0.049 0.000 2.160 125 E HA -0.173 4.177 4.350 0.000 0.000 0.195 125 E C 1.611 178.257 176.600 0.076 0.000 0.991 125 E CA 0.745 57.160 56.400 0.024 0.000 0.810 125 E CB -0.011 29.685 29.700 -0.007 0.000 0.742 125 E HN 0.318 nan 8.360 nan 0.000 0.466 126 R N 0.957 121.544 120.500 0.145 0.000 2.363 126 R HA 0.128 4.468 4.340 0.000 0.000 0.236 126 R C -0.391 176.078 176.300 0.282 0.000 0.966 126 R CA -0.076 56.159 56.100 0.225 0.000 1.100 126 R CB -0.361 30.115 30.300 0.294 0.000 1.125 126 R HN 0.034 nan 8.270 nan 0.000 0.514 127 R N -0.348 120.282 120.500 0.218 0.000 2.331 127 R HA -0.189 4.151 4.340 0.000 0.000 0.335 127 R C -1.038 175.303 176.300 0.069 0.000 1.089 127 R CA 0.559 56.739 56.100 0.133 0.000 0.921 127 R CB -1.883 28.439 30.300 0.037 0.000 2.657 127 R HN 0.093 nan 8.270 nan 0.000 0.496 128 F N -0.125 119.846 119.950 0.034 0.000 2.692 128 F HA 0.651 5.178 4.527 0.000 0.000 0.320 128 F C 0.273 176.088 175.800 0.023 0.000 1.123 128 F CA -0.714 57.300 58.000 0.023 0.000 0.961 128 F CB 1.353 40.363 39.000 0.016 0.000 1.383 128 F HN 0.369 nan 8.300 nan 0.000 0.483 129 A N 1.387 124.347 122.820 0.232 0.000 2.594 129 A HA 0.305 4.625 4.320 0.000 0.000 0.291 129 A C 0.848 178.508 177.584 0.127 0.000 1.374 129 A CA 0.005 52.123 52.037 0.135 0.000 1.025 129 A CB -0.876 18.193 19.000 0.114 0.000 1.072 129 A HN 0.656 nan 8.150 nan 0.000 0.555 130 V N 3.739 123.715 119.914 0.103 0.000 2.392 130 V HA -0.253 3.867 4.120 0.000 0.000 0.249 130 V C 2.624 178.754 176.094 0.059 0.000 1.059 130 V CA 2.408 64.759 62.300 0.085 0.000 1.051 130 V CB -0.862 31.010 31.823 0.081 0.000 0.658 130 V HN 1.005 nan 8.190 nan 0.000 0.455 131 R N 0.411 120.943 120.500 0.053 0.000 2.055 131 R HA -0.128 4.212 4.340 0.000 0.000 0.228 131 R C 2.520 178.839 176.300 0.030 0.000 1.143 131 R CA 1.796 57.920 56.100 0.040 0.000 0.945 131 R CB -0.280 30.043 30.300 0.038 0.000 0.841 131 R HN 0.338 nan 8.270 nan 0.000 0.429 132 R N 0.001 120.523 120.500 0.037 0.000 2.235 132 R HA -0.005 4.335 4.340 0.000 0.000 0.213 132 R C 2.019 178.333 176.300 0.023 0.000 1.059 132 R CA 1.018 57.135 56.100 0.029 0.000 0.997 132 R CB -0.118 30.204 30.300 0.037 0.000 0.884 132 R HN 0.362 nan 8.270 nan 0.000 0.462 133 A N 0.807 123.647 122.820 0.033 0.000 1.933 133 A HA -0.136 4.184 4.320 0.000 0.000 0.218 133 A C 1.984 179.559 177.584 -0.015 0.000 1.175 133 A CA 1.217 53.260 52.037 0.009 0.000 0.628 133 A CB -0.356 18.656 19.000 0.020 0.000 0.814 133 A HN 0.332 nan 8.150 nan 0.000 0.444 134 I N -1.082 119.481 120.570 -0.011 0.000 2.439 134 I HA -0.156 4.014 4.170 0.000 0.000 0.251 134 I C 2.508 178.598 176.117 -0.044 0.000 1.139 134 I CA 1.006 62.287 61.300 -0.032 0.000 1.438 134 I CB -0.253 37.728 38.000 -0.033 0.000 1.085 134 I HN 0.195 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 -0.176 4.144 4.320 0.000 0.000 0.207 135 K C 2.031 178.613 176.600 -0.029 0.000 1.049 135 K CA 1.710 57.978 56.287 -0.032 0.000 0.933 135 K CB -0.176 32.316 32.500 -0.013 0.000 0.714 135 K HN 0.412 nan 8.250 nan 0.000 0.438 136 Q N -0.312 119.476 119.800 -0.021 0.000 2.119 136 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 136 Q C 2.107 178.089 176.000 -0.031 0.000 0.972 136 Q CA 1.336 57.126 55.803 -0.022 0.000 0.847 136 Q CB -0.155 28.573 28.738 -0.018 0.000 0.903 136 Q HN 0.345 nan 8.270 nan 0.000 0.433 137 A N 0.602 123.399 122.820 -0.039 0.000 1.883 137 A HA -0.162 4.158 4.320 0.000 0.000 0.217 137 A C 2.333 179.893 177.584 -0.040 0.000 1.186 137 A CA 1.597 53.608 52.037 -0.043 0.000 0.624 137 A CB -0.770 18.201 19.000 -0.048 0.000 0.822 137 A HN 0.219 nan 8.150 nan 0.000 0.444 138 V N -0.254 119.632 119.914 -0.047 0.000 2.548 138 V HA -0.208 3.912 4.120 0.000 0.000 0.249 138 V C 2.666 178.740 176.094 -0.034 0.000 1.055 138 V CA 2.174 64.445 62.300 -0.048 0.000 1.065 138 V CB -0.604 31.171 31.823 -0.081 0.000 0.681 138 V HN 0.698 nan 8.190 nan 0.000 0.462 139 Q N 0.659 120.440 119.800 -0.031 0.000 2.172 139 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 139 Q C 2.270 178.260 176.000 -0.016 0.000 0.964 139 Q CA 1.605 57.396 55.803 -0.020 0.000 0.855 139 Q CB -0.406 28.322 28.738 -0.017 0.000 0.918 139 Q HN 0.567 nan 8.270 nan 0.000 0.444 140 R N -0.815 119.672 120.500 -0.021 0.000 2.075 140 R HA -0.082 4.258 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 1.577 57.665 56.100 -0.020 0.000 0.963 140 R CB -0.136 30.147 30.300 -0.027 0.000 0.858 140 R HN 0.245 nan 8.270 nan 0.000 0.435 141 V N 1.074 120.979 119.914 -0.015 0.000 2.323 141 V HA -0.235 3.885 4.120 0.000 0.000 0.244 141 V C 2.505 178.600 176.094 0.001 0.000 1.041 141 V CA 1.434 63.730 62.300 -0.008 0.000 1.025 141 V CB -0.323 31.497 31.823 -0.005 0.000 0.656 141 V HN 0.328 nan 8.190 nan 0.000 0.451 142 M N -0.348 119.253 119.600 0.003 0.000 2.132 142 M HA -0.131 4.349 4.480 0.000 0.000 0.263 142 M C 2.165 178.469 176.300 0.008 0.000 1.065 142 M CA 1.553 56.860 55.300 0.012 0.000 1.122 142 M CB -1.133 31.474 32.600 0.011 0.000 1.365 142 M HN 0.435 nan 8.290 nan 0.000 0.411 143 E N -0.368 119.832 120.200 0.001 0.000 2.274 143 E HA -0.123 4.227 4.350 0.000 0.000 0.194 143 E C 2.102 178.702 176.600 -0.001 0.000 0.996 143 E CA 0.886 57.286 56.400 0.001 0.000 0.840 143 E CB 0.242 29.941 29.700 -0.002 0.000 0.772 143 E HN 0.346 nan 8.360 nan 0.000 0.491 144 S N -1.265 114.433 115.700 -0.004 0.000 2.343 144 S HA -0.064 4.406 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 1.762 59.958 58.200 -0.007 0.000 1.014 144 S CB 0.034 63.228 63.200 -0.010 0.000 0.915 144 S HN 0.455 nan 8.310 nan 0.000 0.435 145 G N -0.806 107.993 108.800 -0.003 0.000 4.511 145 G HA2 0.366 4.326 3.960 0.000 0.000 0.220 145 G HA3 0.366 4.326 3.960 0.000 0.000 0.220 145 G C 0.156 175.054 174.900 -0.003 0.000 0.733 145 G CA 0.297 45.395 45.100 -0.003 0.000 0.897 145 G HN 0.774 nan 8.290 nan 0.000 0.691 146 A N 0.505 123.326 122.820 0.002 0.000 2.307 146 A HA 0.650 4.970 4.320 0.000 0.000 0.271 146 A C 1.030 178.638 177.584 0.040 0.000 1.188 146 A CA 0.864 52.906 52.037 0.008 0.000 0.810 146 A CB 0.248 19.262 19.000 0.023 0.000 1.123 146 A HN 0.204 nan 8.150 nan 0.000 0.509 147 K N -0.821 119.631 120.400 0.087 0.000 2.520 147 K HA 0.330 4.650 4.320 0.000 0.000 0.206 147 K C 0.091 176.905 176.600 0.356 0.000 1.122 147 K CA 0.613 57.020 56.287 0.200 0.000 1.045 147 K CB 1.145 33.770 32.500 0.209 0.000 0.932 147 K HN 0.912 nan 8.250 nan 0.000 0.571 148 G N 0.717 109.688 108.800 0.285 0.000 2.691 148 G HA2 0.605 4.566 3.960 0.000 0.000 0.298 148 G HA3 0.605 4.566 3.960 0.000 0.000 0.298 148 G C -1.916 173.085 174.900 0.167 0.000 1.471 148 G CA -0.439 44.809 45.100 0.248 0.000 0.912 148 G HN 0.086 nan 8.290 nan 0.000 0.553 149 A N 1.153 124.027 122.820 0.091 0.000 2.572 149 A HA 0.975 5.295 4.320 0.000 0.000 0.295 149 A C -0.849 176.736 177.584 0.002 0.000 1.072 149 A CA -0.799 51.272 52.037 0.056 0.000 0.691 149 A CB 2.402 21.413 19.000 0.017 0.000 1.291 149 A HN 1.087 nan 8.150 nan 0.000 0.404 150 K N 0.973 121.382 120.400 0.014 0.000 2.579 150 K HA 0.559 4.880 4.320 0.000 0.000 0.257 150 K C -2.242 174.355 176.600 -0.005 0.000 0.950 150 K CA -0.339 55.905 56.287 -0.071 0.000 0.862 150 K CB 1.977 34.421 32.500 -0.093 0.000 1.317 150 K HN 0.647 nan 8.250 nan 0.000 0.436 151 V N 5.322 125.168 119.914 -0.114 0.000 2.760 151 V HA 0.608 4.728 4.120 0.000 0.000 0.309 151 V C -0.783 175.264 176.094 -0.078 0.000 1.077 151 V CA -0.741 61.528 62.300 -0.051 0.000 0.910 151 V CB 1.993 33.780 31.823 -0.060 0.000 1.008 151 V HN 0.686 nan 8.190 nan 0.000 0.424 152 I N 4.732 125.309 120.570 0.011 0.000 2.571 152 I HA 0.445 4.615 4.170 0.000 0.000 0.286 152 I C -0.324 175.837 176.117 0.075 0.000 1.134 152 I CA -0.784 60.545 61.300 0.049 0.000 1.052 152 I CB 2.155 40.221 38.000 0.110 0.000 1.237 152 I HN 0.537 nan 8.210 nan 0.000 0.435 153 V N 2.983 122.935 119.914 0.064 0.000 3.109 153 V HA 0.932 5.052 4.120 0.000 0.000 0.317 153 V C 0.083 176.232 176.094 0.091 0.000 1.074 153 V CA -0.314 62.027 62.300 0.070 0.000 1.033 153 V CB 1.702 33.557 31.823 0.054 0.000 1.111 153 V HN 0.847 nan 8.190 nan 0.000 0.458 154 S N -0.115 115.641 115.700 0.093 0.000 2.542 154 S HA 0.915 5.385 4.470 0.000 0.000 0.276 154 S C -0.181 174.475 174.600 0.094 0.000 1.148 154 S CA -0.020 58.237 58.200 0.095 0.000 0.886 154 S CB 0.935 64.197 63.200 0.104 0.000 1.109 154 S HN 2.770 nan 8.310 nan 0.000 0.458 155 G N 1.785 110.639 108.800 0.090 0.000 2.331 155 G HA2 0.086 4.046 3.960 0.000 0.000 0.479 155 G HA3 0.086 4.046 3.960 0.000 0.000 0.479 155 G C -1.430 173.532 174.900 0.104 0.000 1.262 155 G CA -1.211 43.948 45.100 0.099 0.000 1.029 155 G HN 0.870 nan 8.290 nan 0.000 0.487 156 R N 0.674 121.257 120.500 0.138 0.000 2.606 156 R HA 0.142 4.482 4.340 0.000 0.000 0.276 156 R C 0.645 176.996 176.300 0.085 0.000 1.416 156 R CA -0.184 55.971 56.100 0.092 0.000 1.064 156 R CB -0.341 30.014 30.300 0.093 0.000 1.117 156 R HN 0.347 nan 8.270 nan 0.000 0.543 157 I N 2.797 123.395 120.570 0.048 0.000 2.664 157 I HA -0.090 4.080 4.170 0.000 0.000 0.284 157 I C 1.753 177.851 176.117 -0.032 0.000 1.154 157 I CA 1.081 62.408 61.300 0.046 0.000 1.402 157 I CB -0.502 37.522 38.000 0.039 0.000 1.395 157 I HN 0.934 nan 8.210 nan 0.000 0.545 158 G N 5.713 114.510 108.800 -0.005 0.000 3.163 158 G HA2 -0.278 3.682 3.960 0.000 0.000 0.227 158 G HA3 -0.278 3.682 3.960 0.000 0.000 0.227 158 G C 0.862 175.469 174.900 -0.489 0.000 1.300 158 G CA 0.489 45.528 45.100 -0.102 0.000 0.867 158 G HN 1.629 nan 8.290 nan 0.000 0.533 159 G N -0.966 107.498 108.800 -0.560 0.000 3.584 159 G HA2 0.533 4.493 3.960 0.000 0.000 0.223 159 G HA3 0.533 4.493 3.960 0.000 0.000 0.223 159 G C 0.174 174.864 174.900 -0.349 0.000 0.932 159 G CA 1.067 45.683 45.100 -0.806 0.000 1.111 159 G HN 2.028 nan 8.290 nan 0.000 0.689 160 A N 0.291 122.986 122.820 -0.208 0.000 2.407 160 A HA 0.684 5.004 4.320 0.000 0.000 0.248 160 A C 1.236 178.777 177.584 -0.071 0.000 1.082 160 A CA 0.615 52.588 52.037 -0.107 0.000 0.785 160 A CB 0.469 19.430 19.000 -0.065 0.000 1.020 160 A HN 0.384 nan 8.150 nan 0.000 0.489 161 E N 0.679 120.851 120.200 -0.045 0.000 2.012 161 E HA -0.206 4.144 4.350 0.000 0.000 0.197 161 E C 0.663 177.260 176.600 -0.006 0.000 1.007 161 E CA 1.319 57.707 56.400 -0.021 0.000 0.816 161 E CB -0.142 29.550 29.700 -0.014 0.000 0.762 161 E HN 0.765 nan 8.360 nan 0.000 0.451 162 Q N 0.708 120.505 119.800 -0.005 0.000 2.364 162 Q HA 0.200 4.540 4.340 0.000 0.000 0.267 162 Q C -0.788 175.218 176.000 0.010 0.000 0.999 162 Q CA 0.024 55.829 55.803 0.004 0.000 0.886 162 Q CB 0.989 29.729 28.738 0.002 0.000 1.243 162 Q HN 0.231 nan 8.270 nan 0.000 0.415 163 A N 3.927 126.759 122.820 0.021 0.000 2.346 163 A HA 0.605 4.925 4.320 0.000 0.000 0.255 163 A C -0.205 177.397 177.584 0.031 0.000 1.113 163 A CA 0.106 52.163 52.037 0.032 0.000 0.798 163 A CB 0.428 19.452 19.000 0.039 0.000 1.073 163 A HN 0.828 nan 8.150 nan 0.000 0.502 164 R N -1.726 118.799 120.500 0.042 0.000 2.712 164 R HA 0.541 4.881 4.340 0.000 0.000 0.272 164 R C -1.702 174.635 176.300 0.061 0.000 1.032 164 R CA -0.033 56.094 56.100 0.045 0.000 0.874 164 R CB 1.641 31.963 30.300 0.038 0.000 1.256 164 R HN 0.866 nan 8.270 nan 0.000 0.468 165 T N 1.016 115.612 114.554 0.069 0.000 3.031 165 T HA 0.273 4.623 4.350 0.000 0.000 0.305 165 T C -1.653 173.116 174.700 0.115 0.000 0.985 165 T CA -0.513 61.642 62.100 0.092 0.000 1.008 165 T CB 1.304 70.229 68.868 0.095 0.000 1.005 165 T HN 0.525 nan 8.240 nan 0.000 0.444 166 E N 4.206 124.476 120.200 0.117 0.000 2.046 166 E HA 0.392 4.742 4.350 0.000 0.000 0.279 166 E C -1.327 175.375 176.600 0.169 0.000 0.989 166 E CA -0.586 55.892 56.400 0.130 0.000 0.798 166 E CB 0.401 30.151 29.700 0.085 0.000 1.086 166 E HN 0.639 nan 8.360 nan 0.000 0.399 167 W N 4.576 125.884 121.300 0.013 0.000 2.365 167 W HA 0.618 5.279 4.660 0.000 0.000 0.316 167 W C -1.010 175.512 176.519 0.005 0.000 1.164 167 W CA -0.358 56.991 57.345 0.006 0.000 1.204 167 W CB 0.928 30.386 29.460 -0.004 0.000 1.213 167 W HN 0.574 nan 8.180 nan 0.000 0.539 168 A N 4.397 126.784 122.820 -0.722 0.000 2.512 168 A HA 0.832 5.152 4.320 0.000 0.000 0.294 168 A C -1.458 175.650 177.584 -0.793 0.000 1.054 168 A CA -0.084 51.540 52.037 -0.688 0.000 0.756 168 A CB 0.511 19.355 19.000 -0.260 0.000 1.293 168 A HN 1.570 nan 8.150 nan 0.000 0.395 169 A N 1.389 123.732 122.820 -0.795 0.000 2.540 169 A HA 0.923 5.243 4.320 0.000 0.000 0.291 169 A C -1.022 176.394 177.584 -0.279 0.000 1.083 169 A CA -0.111 51.629 52.037 -0.495 0.000 0.650 169 A CB 1.348 20.020 19.000 -0.546 0.000 1.292 169 A HN 1.474 nan 8.150 nan 0.000 0.435 170 Q N -0.856 118.859 119.800 -0.142 0.000 2.575 170 Q HA 0.514 4.854 4.340 0.000 0.000 0.290 170 Q C 0.274 176.265 176.000 -0.015 0.000 0.963 170 Q CA 0.363 56.130 55.803 -0.059 0.000 0.783 170 Q CB 1.803 30.514 28.738 -0.046 0.000 1.467 170 Q HN 2.832 nan 8.270 nan 0.000 0.402 171 G N 1.633 110.437 108.800 0.006 0.000 2.514 171 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 171 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 171 G C -0.915 173.984 174.900 -0.001 0.000 1.150 171 G CA 0.086 45.199 45.100 0.022 0.000 0.959 171 G HN 0.616 nan 8.290 nan 0.000 0.556 172 R N -1.093 119.392 120.500 -0.025 0.000 2.807 172 R HA 0.640 4.980 4.340 0.000 0.000 0.276 172 R C -1.032 175.178 176.300 -0.150 0.000 0.979 172 R CA -0.552 55.472 56.100 -0.126 0.000 0.928 172 R CB 2.553 32.695 30.300 -0.263 0.000 1.191 172 R HN 0.657 nan 8.270 nan 0.000 0.471 173 V N 1.996 121.832 119.914 -0.131 0.000 2.786 173 V HA 0.158 4.278 4.120 0.000 0.000 0.326 173 V C -2.386 173.683 176.094 -0.042 0.000 1.185 173 V CA -1.041 61.226 62.300 -0.054 0.000 1.355 173 V CB 0.996 32.830 31.823 0.020 0.000 1.275 173 V HN 0.678 nan 8.190 nan 0.000 0.611 174 P HA 0.124 nan 4.420 nan 0.000 0.252 174 P C 1.127 178.473 177.300 0.075 0.000 1.635 174 P CA 0.273 63.360 63.100 -0.023 0.000 1.206 174 P CB 0.405 32.054 31.700 -0.084 0.000 1.911 175 L N 1.400 122.676 121.223 0.088 0.000 2.353 175 L HA -0.166 4.174 4.340 0.000 0.000 0.220 175 L C 1.768 178.620 176.870 -0.030 0.000 1.133 175 L CA 1.249 56.128 54.840 0.065 0.000 0.798 175 L CB -0.279 41.785 42.059 0.009 0.000 0.922 175 L HN 0.432 nan 8.230 nan 0.000 0.445 176 H N -1.197 117.875 119.070 0.004 0.000 2.535 176 H HA 0.088 4.644 4.556 0.000 0.000 0.273 176 H C 0.359 175.780 175.328 0.155 0.000 0.983 176 H CA 0.588 56.635 56.048 -0.001 0.000 1.238 176 H CB 0.049 29.800 29.762 -0.018 0.000 1.412 176 H HN 0.298 nan 8.280 nan 0.000 0.562 177 T N 2.004 116.710 114.554 0.253 0.000 2.909 177 T HA 0.090 4.440 4.350 0.000 0.000 0.289 177 T C 1.553 176.412 174.700 0.264 0.000 1.005 177 T CA -0.556 61.679 62.100 0.226 0.000 1.084 177 T CB 1.776 70.730 68.868 0.143 0.000 0.975 177 T HN -0.007 nan 8.240 nan 0.000 0.509 178 L N 1.672 122.999 121.223 0.173 0.000 2.130 178 L HA 0.105 4.445 4.340 0.000 0.000 0.200 178 L C 1.912 178.823 176.870 0.069 0.000 1.075 178 L CA 1.411 56.288 54.840 0.062 0.000 0.768 178 L CB -0.800 41.218 42.059 -0.068 0.000 0.933 178 L HN 0.711 nan 8.230 nan 0.000 0.451 179 R N 0.492 121.041 120.500 0.082 0.000 4.559 179 R HA 0.294 4.634 4.340 0.000 0.000 0.177 179 R C 0.608 177.014 176.300 0.176 0.000 1.875 179 R CA 0.610 56.764 56.100 0.091 0.000 1.509 179 R CB -0.326 30.020 30.300 0.076 0.000 1.395 179 R HN 0.152 nan 8.270 nan 0.000 0.830 180 A N 1.798 124.740 122.820 0.204 0.000 2.048 180 A HA 0.050 4.370 4.320 0.000 0.000 0.197 180 A C 0.571 178.261 177.584 0.177 0.000 1.486 180 A CA 0.054 52.324 52.037 0.390 0.000 1.029 180 A CB 0.160 19.430 19.000 0.449 0.000 1.101 180 A HN 0.628 nan 8.150 nan 0.000 0.470 181 N N -0.008 118.748 118.700 0.093 0.000 2.642 181 N HA -0.152 4.588 4.740 0.000 0.000 0.269 181 N C -0.871 174.655 175.510 0.028 0.000 1.073 181 N CA 0.645 53.704 53.050 0.014 0.000 0.748 181 N CB -1.670 36.783 38.487 -0.056 0.000 0.894 181 N HN 0.501 nan 8.380 nan 0.000 0.548 182 I N 0.580 121.218 120.570 0.113 0.000 2.328 182 I HA 0.168 4.338 4.170 0.000 0.000 0.287 182 I C 0.456 176.625 176.117 0.086 0.000 1.012 182 I CA -0.938 60.453 61.300 0.151 0.000 1.195 182 I CB 0.968 39.140 38.000 0.287 0.000 1.350 182 I HN 0.236 nan 8.210 nan 0.000 0.464 183 D N 5.695 126.120 120.400 0.042 0.000 2.425 183 D HA -0.022 4.618 4.640 0.000 0.000 0.247 183 D C -0.850 175.450 176.300 -0.001 0.000 1.147 183 D CA 0.317 54.327 54.000 0.017 0.000 0.879 183 D CB 0.584 41.379 40.800 -0.008 0.000 1.179 183 D HN 0.296 nan 8.370 nan 0.000 0.456 184 Y N 1.918 122.145 120.300 -0.121 0.000 2.310 184 Y HA 0.501 5.051 4.550 0.000 0.000 0.326 184 Y C 0.480 176.335 175.900 -0.075 0.000 1.151 184 Y CA -0.382 57.606 58.100 -0.188 0.000 1.195 184 Y CB 1.580 40.007 38.460 -0.055 0.000 1.210 184 Y HN 0.374 nan 8.280 nan 0.000 0.483 185 G N 6.800 115.182 108.800 -0.696 0.000 3.712 185 G HA2 0.254 4.214 3.960 0.000 0.000 0.327 185 G HA3 0.254 4.214 3.960 0.000 0.000 0.327 185 G C -1.577 173.058 174.900 -0.442 0.000 1.566 185 G CA -0.380 44.491 45.100 -0.382 0.000 0.953 185 G HN 0.552 nan 8.290 nan 0.000 0.488 186 F N 2.528 122.212 119.950 -0.443 0.000 2.399 186 F HA 0.758 5.285 4.527 0.000 0.000 0.313 186 F C 0.219 175.970 175.800 -0.082 0.000 1.202 186 F CA -0.433 57.450 58.000 -0.195 0.000 1.192 186 F CB 1.600 40.663 39.000 0.104 0.000 1.256 186 F HN 0.657 nan 8.300 nan 0.000 0.558 187 A N 4.243 126.278 122.820 -1.308 0.000 2.583 187 A HA 0.535 4.855 4.320 0.000 0.000 0.298 187 A C -1.798 175.186 177.584 -0.999 0.000 1.055 187 A CA -0.843 50.641 52.037 -0.922 0.000 0.714 187 A CB 0.460 19.224 19.000 -0.394 0.000 1.277 187 A HN 0.613 nan 8.150 nan 0.000 0.406 188 L N 0.416 121.259 121.223 -0.633 0.000 2.682 188 L HA 0.873 5.214 4.340 0.000 0.000 0.209 188 L C 0.957 177.696 176.870 -0.218 0.000 1.195 188 L CA 0.565 55.198 54.840 -0.344 0.000 0.869 188 L CB 0.582 42.520 42.059 -0.202 0.000 1.599 188 L HN 1.623 nan 8.230 nan 0.000 0.518 189 A N 0.287 123.024 122.820 -0.139 0.000 2.330 189 A HA 0.316 4.636 4.320 0.000 0.000 0.303 189 A C -0.452 177.069 177.584 -0.105 0.000 1.150 189 A CA -0.681 51.292 52.037 -0.106 0.000 0.921 189 A CB 0.220 19.173 19.000 -0.079 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 0.464 4.805 4.340 0.000 0.000 0.287 190 R C 0.348 176.544 176.300 -0.174 0.000 1.053 190 R CA 1.010 57.036 56.100 -0.123 0.000 1.036 190 R CB 0.595 30.837 30.300 -0.098 0.000 0.966 190 R HN 0.767 nan 8.270 nan 0.000 0.432 191 T N -1.809 112.576 114.554 -0.281 0.000 2.906 191 T HA 0.179 4.529 4.350 0.000 0.000 0.295 191 T C 0.915 175.361 174.700 -0.424 0.000 1.075 191 T CA -0.956 60.853 62.100 -0.485 0.000 1.005 191 T CB 1.908 70.118 68.868 -1.096 0.000 1.136 191 T HN 0.400 nan 8.240 nan 0.000 0.498 192 T N 0.732 115.093 114.554 -0.322 0.000 3.051 192 T HA -0.030 4.320 4.350 0.000 0.000 0.269 192 T C 0.838 175.512 174.700 -0.042 0.000 1.127 192 T CA 1.362 63.396 62.100 -0.110 0.000 1.107 192 T CB -0.679 68.195 68.868 0.010 0.000 0.898 192 T HN 0.842 nan 8.240 nan 0.000 0.517 193 Y N -0.599 119.707 120.300 0.010 0.000 2.500 193 Y HA 0.661 5.211 4.550 0.000 0.000 0.246 193 Y C 0.891 176.798 175.900 0.012 0.000 1.146 193 Y CA -0.592 57.514 58.100 0.010 0.000 1.230 193 Y CB 0.139 38.606 38.460 0.011 0.000 1.214 193 Y HN 0.143 nan 8.280 nan 0.000 0.526 194 G N -0.006 108.709 108.800 -0.141 0.000 2.403 194 G HA2 0.235 4.195 3.960 0.000 0.000 0.223 194 G HA3 0.235 4.195 3.960 0.000 0.000 0.223 194 G C -1.484 173.355 174.900 -0.102 0.000 1.287 194 G CA -0.316 44.759 45.100 -0.042 0.000 0.982 194 G HN 0.115 nan 8.290 nan 0.000 0.471 195 V N 0.772 120.674 119.914 -0.020 0.000 3.406 195 V HA 0.926 5.046 4.120 0.000 0.000 0.305 195 V C -0.182 175.917 176.094 0.009 0.000 1.136 195 V CA -0.739 61.551 62.300 -0.016 0.000 1.011 195 V CB 1.701 33.536 31.823 0.021 0.000 1.221 195 V HN 1.064 nan 8.190 nan 0.000 0.454 196 L N 0.966 122.200 121.223 0.018 0.000 2.905 196 L HA 0.468 4.809 4.340 0.000 0.000 0.260 196 L C -0.237 176.655 176.870 0.036 0.000 0.933 196 L CA 0.137 55.001 54.840 0.041 0.000 1.034 196 L CB 0.927 43.003 42.059 0.028 0.000 1.550 196 L HN 0.843 nan 8.230 nan 0.000 0.480 197 G N 3.191 112.042 108.800 0.085 0.000 2.476 197 G HA2 0.586 4.546 3.960 0.000 0.000 0.269 197 G HA3 0.586 4.546 3.960 0.000 0.000 0.269 197 G C -0.911 174.036 174.900 0.078 0.000 1.195 197 G CA -0.274 44.907 45.100 0.135 0.000 0.843 197 G HN 0.383 nan 8.290 nan 0.000 0.545 198 V N 1.113 121.054 119.914 0.045 0.000 2.760 198 V HA 0.568 4.688 4.120 0.000 0.000 0.309 198 V C -0.252 175.885 176.094 0.071 0.000 1.077 198 V CA -0.919 61.377 62.300 -0.005 0.000 0.910 198 V CB 2.094 33.838 31.823 -0.132 0.000 1.008 198 V HN 0.799 nan 8.190 nan 0.000 0.424 199 K N 1.900 122.338 120.400 0.063 0.000 2.443 199 K HA 0.942 5.262 4.320 0.000 0.000 0.251 199 K C -1.091 175.510 176.600 0.001 0.000 0.972 199 K CA -0.785 55.530 56.287 0.046 0.000 0.833 199 K CB 2.735 35.397 32.500 0.269 0.000 1.317 199 K HN 0.922 nan 8.250 nan 0.000 0.441 200 A N 1.983 124.731 122.820 -0.121 0.000 2.491 200 A HA 0.552 4.872 4.320 0.000 0.000 0.293 200 A C -2.117 175.409 177.584 -0.097 0.000 1.047 200 A CA -0.637 51.380 52.037 -0.034 0.000 0.735 200 A CB 0.641 19.573 19.000 -0.113 0.000 1.281 200 A HN 0.562 nan 8.150 nan 0.000 0.398 201 Y N 2.801 123.079 120.300 -0.037 0.000 2.331 201 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 201 Y C -0.129 175.800 175.900 0.048 0.000 0.960 201 Y CA -1.306 56.817 58.100 0.039 0.000 1.130 201 Y CB 1.836 40.344 38.460 0.080 0.000 1.164 201 Y HN 0.499 nan 8.280 nan 0.000 0.458 202 I N 4.897 125.566 120.570 0.165 0.000 2.420 202 I HA 0.170 4.340 4.170 0.000 0.000 0.282 202 I C -0.684 175.535 176.117 0.170 0.000 1.019 202 I CA -0.992 60.388 61.300 0.133 0.000 1.130 202 I CB 0.780 38.808 38.000 0.048 0.000 1.262 202 I HN 0.447 nan 8.210 nan 0.000 0.454 203 F N 7.360 127.353 119.950 0.071 0.000 2.427 203 F HA 0.513 5.040 4.527 0.000 0.000 0.352 203 F C -0.053 175.771 175.800 0.040 0.000 1.100 203 F CA 0.183 58.221 58.000 0.064 0.000 1.191 203 F CB 0.934 39.975 39.000 0.069 0.000 1.128 203 F HN 0.420 nan 8.300 nan 0.000 0.533 204 L N 3.716 124.452 121.223 -0.811 0.000 2.681 204 L HA 0.388 4.728 4.340 0.000 0.000 0.163 204 L C 1.330 177.766 176.870 -0.723 0.000 1.188 204 L CA 0.065 54.531 54.840 -0.624 0.000 0.944 204 L CB -0.920 40.978 42.059 -0.268 0.000 1.835 204 L HN 0.693 nan 8.230 nan 0.000 0.510 205 G N 0.291 108.805 108.800 -0.478 0.000 2.667 205 G HA2 0.385 4.345 3.960 0.000 0.000 0.250 205 G HA3 0.385 4.345 3.960 0.000 0.000 0.250 205 G C -0.865 173.891 174.900 -0.241 0.000 1.212 205 G CA 0.248 45.179 45.100 -0.280 0.000 0.874 205 G HN 0.297 nan 8.290 nan 0.000 0.561 206 E N -1.215 118.943 120.200 -0.071 0.000 2.388 206 E HA 0.415 4.765 4.350 0.000 0.000 0.282 206 E C -0.340 176.282 176.600 0.037 0.000 1.026 206 E CA -0.669 55.759 56.400 0.047 0.000 0.820 206 E CB 1.884 31.652 29.700 0.112 0.000 1.226 206 E HN 0.822 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