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 3ha5_1_A DATA FIRST_RESID 21 DATA SEQUENCE IQAHYDVSDD FFALFQDPTR TYSCAYFEPP ELTLEEAQYA KVDLNLDKLD DATA SEQUENCE LKPGMTLLDI GCGWGTTMRR AVERFDVNVI GLTLSKNQHA RCEQVLASID DATA SEQUENCE TNRSRQVLLQ GWEDFAEPVD RIVSIEAFEH FGHENYDDFF KRCFNIMPAD DATA SEQUENCE GRMTVQSSVS YHPYEMAARG KKLSFETARF IKFIVTEIFP GGRLPSTEMM DATA SEQUENCE VEHGEKAGFT VPEPLSLRPH YIKTLRIWGD TLQSNKDKAI EVTSEEVYNR DATA SEQUENCE YMKYLRGCEH YFTDEMLDCS LVTYLKPGAA A 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.118 176.117 0.001 0.000 1.063 21 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 21 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 22 Q N 0.632 120.459 119.800 0.045 0.000 2.245 22 Q HA 0.481 4.803 4.340 -0.030 0.000 0.201 22 Q C 2.328 178.386 176.000 0.096 0.000 0.955 22 Q CA 2.187 58.049 55.803 0.099 0.000 0.870 22 Q CB -0.755 28.032 28.738 0.082 0.000 0.945 22 Q HN 2.289 nan 8.270 nan 0.000 0.461 23 A N -0.530 122.322 122.820 0.054 0.000 2.167 23 A HA -0.076 4.227 4.320 -0.030 0.000 0.214 23 A C 2.000 179.592 177.584 0.014 0.000 1.151 23 A CA 1.111 53.173 52.037 0.042 0.000 0.735 23 A CB -0.605 18.410 19.000 0.026 0.000 0.802 23 A HN 0.790 nan 8.150 nan 0.000 0.467 24 H N -1.606 117.377 119.070 -0.144 0.000 2.395 24 H HA -0.056 4.483 4.556 -0.029 0.000 0.299 24 H C 0.654 175.825 175.328 -0.262 0.000 1.070 24 H CA 1.474 57.356 56.048 -0.275 0.000 1.356 24 H CB 0.062 29.531 29.762 -0.488 0.000 1.401 24 H HN 0.661 nan 8.280 nan 0.000 0.524 25 Y N 0.851 121.187 120.300 0.060 0.000 2.470 25 Y HA 0.072 4.604 4.550 -0.030 0.000 0.284 25 Y C 0.194 176.121 175.900 0.044 0.000 1.188 25 Y CA -0.783 57.328 58.100 0.019 0.000 1.269 25 Y CB 0.406 38.879 38.460 0.021 0.000 1.094 25 Y HN 0.031 nan 8.280 nan 0.000 0.518 26 D N 1.226 121.705 120.400 0.131 0.000 2.351 26 D HA 0.200 4.823 4.640 -0.030 0.000 0.251 26 D C -0.385 175.957 176.300 0.069 0.000 1.137 26 D CA 0.357 54.436 54.000 0.131 0.000 0.879 26 D CB 2.086 42.940 40.800 0.089 0.000 1.181 26 D HN 0.015 nan 8.370 nan 0.000 0.448 27 V N 0.998 120.983 119.914 0.117 0.000 2.914 27 V HA 0.547 4.649 4.120 -0.030 0.000 0.314 27 V C -0.180 175.947 176.094 0.054 0.000 1.084 27 V CA -0.707 61.570 62.300 -0.039 0.000 0.963 27 V CB 2.113 33.739 31.823 -0.328 0.000 1.025 27 V HN 0.602 nan 8.190 nan 0.000 0.432 28 S N 2.878 118.564 115.700 -0.024 0.000 2.576 28 S HA 0.183 4.635 4.470 -0.030 0.000 0.276 28 S C 0.684 175.357 174.600 0.121 0.000 1.339 28 S CA 0.257 58.494 58.200 0.061 0.000 1.039 28 S CB 0.936 64.149 63.200 0.021 0.000 0.902 28 S HN 0.836 nan 8.310 nan 0.000 0.516 29 D N 1.671 122.193 120.400 0.204 0.000 2.228 29 D HA -0.141 4.481 4.640 -0.030 0.000 0.203 29 D C 1.000 177.319 176.300 0.031 0.000 0.988 29 D CA 1.318 55.449 54.000 0.218 0.000 0.864 29 D CB -0.327 40.569 40.800 0.161 0.000 0.928 29 D HN 0.700 nan 8.370 nan 0.000 0.469 30 D N -0.199 120.198 120.400 -0.005 0.000 2.269 30 D HA -0.103 4.519 4.640 -0.030 0.000 0.208 30 D C 1.797 178.044 176.300 -0.089 0.000 0.963 30 D CA 0.152 54.116 54.000 -0.059 0.000 0.864 30 D CB -0.260 40.523 40.800 -0.029 0.000 0.936 30 D HN 0.233 nan 8.370 nan 0.000 0.505 31 F N 0.917 120.704 119.950 -0.273 0.000 2.098 31 F HA -0.105 4.405 4.527 -0.029 0.000 0.294 31 F C 1.959 177.480 175.800 -0.465 0.000 1.107 31 F CA 1.160 58.931 58.000 -0.381 0.000 1.234 31 F CB -0.456 38.198 39.000 -0.577 0.000 1.002 31 F HN -0.216 nan 8.300 nan 0.000 0.472 32 F N 0.597 120.353 119.950 -0.324 0.000 2.202 32 F HA -0.151 4.358 4.527 -0.029 0.000 0.301 32 F C 2.559 177.804 175.800 -0.925 0.000 1.082 32 F CA 0.864 58.351 58.000 -0.855 0.000 1.313 32 F CB -1.144 37.421 39.000 -0.725 0.000 1.024 32 F HN 0.071 nan 8.300 nan 0.000 0.495 33 A N 0.009 122.584 122.820 -0.408 0.000 2.131 33 A HA -0.108 4.195 4.320 -0.030 0.000 0.220 33 A C 2.033 179.433 177.584 -0.307 0.000 1.158 33 A CA 1.123 52.947 52.037 -0.355 0.000 0.665 33 A CB -0.926 17.918 19.000 -0.260 0.000 0.795 33 A HN 0.479 nan 8.150 nan 0.000 0.460 34 L N -1.614 119.397 121.223 -0.354 0.000 2.558 34 L HA 0.067 4.389 4.340 -0.030 0.000 0.225 34 L C 1.784 178.599 176.870 -0.092 0.000 1.128 34 L CA 0.600 55.305 54.840 -0.225 0.000 0.868 34 L CB -0.065 41.840 42.059 -0.257 0.000 1.006 34 L HN 0.737 nan 8.230 nan 0.000 0.454 35 F N -3.097 116.712 119.950 -0.235 0.000 2.819 35 F HA 0.346 4.855 4.527 -0.029 0.000 0.325 35 F C 0.948 176.731 175.800 -0.030 0.000 1.041 35 F CA -0.747 57.185 58.000 -0.114 0.000 1.184 35 F CB -0.111 38.812 39.000 -0.128 0.000 1.019 35 F HN -0.192 nan 8.300 nan 0.000 0.590 36 Q N 2.828 122.349 119.800 -0.466 0.000 2.317 36 Q HA 0.145 4.467 4.340 -0.030 0.000 0.229 36 Q C 0.007 176.007 176.000 0.000 0.000 0.984 36 Q CA -0.520 55.156 55.803 -0.211 0.000 0.911 36 Q CB 0.756 29.229 28.738 -0.442 0.000 1.217 36 Q HN 0.396 nan 8.270 nan 0.000 0.501 37 D N 0.694 121.169 120.400 0.125 0.000 2.384 37 D HA 0.004 4.627 4.640 -0.030 0.000 0.244 37 D C -1.847 174.441 176.300 -0.019 0.000 1.251 37 D CA -1.291 52.755 54.000 0.077 0.000 0.961 37 D CB 0.210 41.079 40.800 0.114 0.000 1.116 37 D HN 0.185 nan 8.370 nan 0.000 0.484 38 P HA -0.134 nan 4.420 nan 0.000 0.218 38 P C 1.427 178.693 177.300 -0.058 0.000 1.148 38 P CA 2.293 65.371 63.100 -0.037 0.000 0.822 38 P CB -0.233 31.474 31.700 0.010 0.000 0.784 39 T N -3.377 111.146 114.554 -0.053 0.000 3.051 39 T HA -0.103 4.230 4.350 -0.030 0.000 0.269 39 T C 0.972 175.641 174.700 -0.051 0.000 1.127 39 T CA 0.254 62.308 62.100 -0.078 0.000 1.107 39 T CB -0.798 67.941 68.868 -0.215 0.000 0.898 39 T HN 0.064 nan 8.240 nan 0.000 0.517 40 R N 0.201 120.645 120.500 -0.092 0.000 3.776 40 R HA -0.110 4.212 4.340 -0.030 0.000 0.312 40 R C -0.555 175.798 176.300 0.088 0.000 1.181 40 R CA 0.946 56.961 56.100 -0.141 0.000 0.836 40 R CB -3.301 26.763 30.300 -0.393 0.000 1.324 40 R HN 0.505 nan 8.270 nan 0.000 0.501 41 T N 0.974 115.600 114.554 0.121 0.000 2.851 41 T HA 0.183 4.515 4.350 -0.030 0.000 0.298 41 T C 0.235 175.179 174.700 0.407 0.000 0.977 41 T CA 0.039 62.271 62.100 0.220 0.000 1.126 41 T CB 0.728 69.669 68.868 0.122 0.000 0.916 41 T HN 0.284 nan 8.240 nan 0.000 0.529 42 Y N 3.589 124.032 120.300 0.239 0.000 2.525 42 Y HA 0.411 4.943 4.550 -0.030 0.000 0.365 42 Y C 0.135 176.299 175.900 0.439 0.000 0.929 42 Y CA -0.632 57.622 58.100 0.257 0.000 1.196 42 Y CB -0.120 38.397 38.460 0.094 0.000 1.232 42 Y HN 0.856 nan 8.280 nan 0.000 0.613 43 S N -0.392 115.701 115.700 0.655 0.000 2.615 43 S HA 0.155 4.608 4.470 -0.030 0.000 0.268 43 S C -1.085 173.550 174.600 0.058 0.000 1.146 43 S CA -1.034 57.367 58.200 0.334 0.000 0.818 43 S CB 0.652 63.914 63.200 0.103 0.000 1.111 43 S HN 0.355 nan 8.310 nan 0.000 0.465 44 C N 2.609 121.591 119.300 -0.529 0.000 2.592 44 C HA 0.562 5.004 4.460 -0.030 0.000 0.408 44 C C 1.323 176.069 174.990 -0.407 0.000 1.436 44 C CA 0.609 59.050 59.018 -0.961 0.000 1.595 44 C CB -1.861 25.063 27.740 -1.359 0.000 2.487 44 C HN 1.126 nan 8.230 nan 0.000 0.610 45 A N 5.358 127.982 122.820 -0.328 0.000 2.280 45 A HA 0.498 4.800 4.320 -0.030 0.000 0.268 45 A C -0.852 176.614 177.584 -0.196 0.000 1.111 45 A CA -0.173 51.696 52.037 -0.280 0.000 0.814 45 A CB 0.150 18.876 19.000 -0.458 0.000 1.093 45 A HN 1.085 nan 8.150 nan 0.000 0.498 46 Y N -0.081 119.937 120.300 -0.471 0.000 2.402 46 Y HA 0.509 5.040 4.550 -0.032 0.000 0.325 46 Y C -1.355 174.337 175.900 -0.347 0.000 1.009 46 Y CA -1.611 56.228 58.100 -0.436 0.000 1.278 46 Y CB 0.643 38.871 38.460 -0.386 0.000 1.105 46 Y HN 0.438 nan 8.280 nan 0.000 0.476 47 F N 4.491 124.418 119.950 -0.038 0.000 2.652 47 F HA 0.312 4.823 4.527 -0.028 0.000 0.352 47 F C 0.291 175.968 175.800 -0.204 0.000 1.259 47 F CA 0.068 58.038 58.000 -0.051 0.000 1.249 47 F CB 0.227 39.252 39.000 0.042 0.000 1.628 47 F HN 0.267 nan 8.300 nan 0.000 0.654 48 E N 3.553 123.547 120.200 -0.343 0.000 2.279 48 E HA 0.283 4.615 4.350 -0.030 0.000 0.252 48 E C -2.406 174.107 176.600 -0.144 0.000 0.894 48 E CA -2.045 54.165 56.400 -0.318 0.000 0.785 48 E CB 1.897 31.200 29.700 -0.661 0.000 1.237 48 E HN 0.144 nan 8.360 nan 0.000 0.418 49 P HA 0.255 nan 4.420 nan 0.000 0.274 49 P C -2.172 175.147 177.300 0.031 0.000 1.246 49 P CA -1.392 61.697 63.100 -0.018 0.000 0.795 49 P CB 0.644 32.344 31.700 -0.001 0.000 1.006 50 P HA -0.130 nan 4.420 nan 0.000 0.221 50 P C 0.702 178.065 177.300 0.105 0.000 1.145 50 P CA 1.412 64.558 63.100 0.075 0.000 0.795 50 P CB -0.047 31.653 31.700 0.000 0.000 0.775 51 E N -0.982 119.265 120.200 0.079 0.000 2.481 51 E HA 0.041 4.373 4.350 -0.030 0.000 0.195 51 E C 0.520 177.191 176.600 0.119 0.000 1.047 51 E CA -0.034 56.410 56.400 0.074 0.000 0.867 51 E CB -0.569 29.155 29.700 0.040 0.000 0.858 51 E HN 0.258 nan 8.360 nan 0.000 0.513 52 L N 2.210 123.527 121.223 0.155 0.000 2.506 52 L HA 0.010 4.332 4.340 -0.030 0.000 0.281 52 L C 0.931 177.939 176.870 0.230 0.000 1.228 52 L CA -0.023 54.900 54.840 0.138 0.000 0.850 52 L CB -0.146 41.943 42.059 0.050 0.000 1.110 52 L HN 0.164 nan 8.230 nan 0.000 0.496 53 T N -0.358 114.288 114.554 0.153 0.000 2.813 53 T HA 0.113 4.445 4.350 -0.030 0.000 0.297 53 T C 1.028 175.827 174.700 0.166 0.000 1.036 53 T CA -0.773 61.436 62.100 0.182 0.000 1.044 53 T CB 1.094 70.035 68.868 0.121 0.000 0.993 53 T HN 0.497 nan 8.240 nan 0.000 0.535 54 L N 0.784 122.145 121.223 0.229 0.000 1.978 54 L HA -0.146 4.177 4.340 -0.030 0.000 0.218 54 L C 2.731 179.604 176.870 0.005 0.000 1.075 54 L CA 2.537 57.459 54.840 0.137 0.000 0.767 54 L CB -1.118 41.077 42.059 0.226 0.000 0.890 54 L HN 1.013 nan 8.230 nan 0.000 0.434 55 E N -0.742 119.500 120.200 0.070 0.000 2.070 55 E HA -0.311 4.021 4.350 -0.030 0.000 0.197 55 E C 2.046 178.707 176.600 0.101 0.000 1.004 55 E CA 1.881 58.321 56.400 0.065 0.000 0.805 55 E CB -0.191 29.577 29.700 0.114 0.000 0.744 55 E HN 0.702 nan 8.360 nan 0.000 0.451 56 E N -0.202 120.058 120.200 0.100 0.000 2.077 56 E HA -0.159 4.174 4.350 -0.030 0.000 0.193 56 E C 1.940 178.550 176.600 0.017 0.000 0.989 56 E CA 1.073 57.542 56.400 0.116 0.000 0.800 56 E CB -0.119 29.617 29.700 0.060 0.000 0.746 56 E HN 0.400 nan 8.360 nan 0.000 0.452 57 A N 0.730 123.437 122.820 -0.187 0.000 2.015 57 A HA -0.180 4.122 4.320 -0.030 0.000 0.219 57 A C 2.006 179.428 177.584 -0.271 0.000 1.163 57 A CA 0.910 52.698 52.037 -0.416 0.000 0.646 57 A CB -0.187 18.095 19.000 -1.197 0.000 0.806 57 A HN 0.104 nan 8.150 nan 0.000 0.448 58 Q N -0.930 118.749 119.800 -0.201 0.000 2.084 58 Q HA -0.184 4.139 4.340 -0.030 0.000 0.202 58 Q C 1.836 177.746 176.000 -0.149 0.000 0.978 58 Q CA 1.735 57.435 55.803 -0.172 0.000 0.844 58 Q CB -0.547 28.086 28.738 -0.175 0.000 0.898 58 Q HN 0.873 nan 8.270 nan 0.000 0.426 59 Y N 0.647 120.928 120.300 -0.032 0.000 2.181 59 Y HA -0.197 4.341 4.550 -0.020 0.000 0.288 59 Y C 2.473 178.368 175.900 -0.007 0.000 1.146 59 Y CA 0.972 59.065 58.100 -0.011 0.000 1.164 59 Y CB -0.323 38.132 38.460 -0.008 0.000 0.982 59 Y HN 0.147 nan 8.280 nan 0.000 0.515 60 A N 0.196 123.100 122.820 0.139 0.000 1.978 60 A HA -0.214 4.088 4.320 -0.030 0.000 0.220 60 A C 2.266 179.919 177.584 0.114 0.000 1.170 60 A CA 1.724 53.839 52.037 0.130 0.000 0.636 60 A CB -0.487 18.573 19.000 0.101 0.000 0.810 60 A HN 0.269 nan 8.150 nan 0.000 0.448 61 K N 0.200 120.615 120.400 0.025 0.000 2.062 61 K HA -0.056 4.246 4.320 -0.030 0.000 0.205 61 K C 1.896 178.447 176.600 -0.082 0.000 1.051 61 K CA 1.645 57.878 56.287 -0.091 0.000 0.941 61 K CB -0.601 31.827 32.500 -0.120 0.000 0.719 61 K HN 0.253 nan 8.250 nan 0.000 0.440 62 V N 2.605 122.508 119.914 -0.019 0.000 2.255 62 V HA -0.280 3.822 4.120 -0.030 0.000 0.247 62 V C 2.015 178.137 176.094 0.048 0.000 1.051 62 V CA 2.369 64.680 62.300 0.018 0.000 1.018 62 V CB -0.565 31.295 31.823 0.062 0.000 0.641 62 V HN 0.346 nan 8.190 nan 0.000 0.445 63 D N -0.183 120.270 120.400 0.089 0.000 2.104 63 D HA -0.180 4.442 4.640 -0.030 0.000 0.194 63 D C 1.988 178.316 176.300 0.047 0.000 0.994 63 D CA 1.382 55.450 54.000 0.113 0.000 0.830 63 D CB -0.501 40.365 40.800 0.110 0.000 0.959 63 D HN 0.368 nan 8.370 nan 0.000 0.452 64 L N 1.197 122.395 121.223 -0.040 0.000 2.043 64 L HA -0.190 4.132 4.340 -0.030 0.000 0.212 64 L C 1.629 178.412 176.870 -0.146 0.000 1.075 64 L CA 1.727 56.468 54.840 -0.164 0.000 0.752 64 L CB -0.484 41.289 42.059 -0.478 0.000 0.891 64 L HN -0.014 nan 8.230 nan 0.000 0.432 65 N N -0.541 118.084 118.700 -0.124 0.000 2.109 65 N HA -0.128 4.595 4.740 -0.030 0.000 0.188 65 N C 1.890 177.350 175.510 -0.084 0.000 1.034 65 N CA 1.858 54.844 53.050 -0.107 0.000 0.846 65 N CB -0.207 38.225 38.487 -0.092 0.000 1.010 65 N HN 0.394 nan 8.380 nan 0.000 0.425 66 L N 1.165 122.359 121.223 -0.049 0.000 2.093 66 L HA -0.133 4.190 4.340 -0.030 0.000 0.208 66 L C 1.538 178.320 176.870 -0.146 0.000 1.085 66 L CA 0.906 55.674 54.840 -0.120 0.000 0.755 66 L CB -0.412 41.643 42.059 -0.007 0.000 0.904 66 L HN 0.004 nan 8.230 nan 0.000 0.435 67 D N 0.479 120.900 120.400 0.034 0.000 2.263 67 D HA -0.140 4.482 4.640 -0.030 0.000 0.208 67 D C 1.926 178.220 176.300 -0.010 0.000 0.971 67 D CA 1.076 55.126 54.000 0.083 0.000 0.867 67 D CB 0.005 40.870 40.800 0.109 0.000 0.929 67 D HN 0.320 nan 8.370 nan 0.000 0.492 68 K N -0.218 120.148 120.400 -0.057 0.000 2.459 68 K HA 0.153 4.455 4.320 -0.030 0.000 0.193 68 K C 1.558 178.111 176.600 -0.079 0.000 1.030 68 K CA 0.088 56.337 56.287 -0.065 0.000 1.026 68 K CB 0.446 32.898 32.500 -0.079 0.000 0.809 68 K HN 0.132 nan 8.250 nan 0.000 0.504 69 L N 0.418 121.568 121.223 -0.122 0.000 2.607 69 L HA 0.052 4.374 4.340 -0.030 0.000 0.228 69 L C -0.098 176.696 176.870 -0.127 0.000 1.123 69 L CA -0.079 54.681 54.840 -0.134 0.000 0.890 69 L CB -0.145 41.805 42.059 -0.180 0.000 1.103 69 L HN 0.225 nan 8.230 nan 0.000 0.468 70 D N 1.148 121.483 120.400 -0.108 0.000 2.705 70 D HA -0.215 4.408 4.640 -0.030 0.000 0.240 70 D C -0.354 175.892 176.300 -0.090 0.000 1.137 70 D CA 0.479 54.441 54.000 -0.065 0.000 0.677 70 D CB -1.031 39.749 40.800 -0.034 0.000 1.049 70 D HN 0.145 nan 8.370 nan 0.000 0.427 71 L N 0.671 121.784 121.223 -0.184 0.000 2.319 71 L HA 0.355 4.677 4.340 -0.030 0.000 0.280 71 L C 1.088 177.958 176.870 0.000 0.000 1.099 71 L CA 0.001 54.730 54.840 -0.186 0.000 0.828 71 L CB 0.985 42.739 42.059 -0.508 0.000 1.150 71 L HN 0.003 nan 8.230 nan 0.000 0.442 72 K N 4.094 124.508 120.400 0.025 0.000 2.267 72 K HA 0.492 4.795 4.320 -0.030 0.000 0.246 72 K C -2.473 174.170 176.600 0.072 0.000 0.954 72 K CA -1.851 54.475 56.287 0.065 0.000 0.824 72 K CB 1.572 34.093 32.500 0.036 0.000 1.167 72 K HN 0.191 nan 8.250 nan 0.000 0.431 73 P HA -0.040 nan 4.420 nan 0.000 0.264 73 P C 0.464 177.792 177.300 0.046 0.000 1.183 73 P CA 0.983 64.124 63.100 0.069 0.000 0.763 73 P CB 0.526 32.258 31.700 0.053 0.000 0.807 74 G N 1.653 110.480 108.800 0.044 0.000 2.217 74 G HA2 -0.275 3.667 3.960 -0.030 0.000 0.246 74 G HA3 -0.275 3.667 3.960 -0.030 0.000 0.246 74 G C 0.313 175.229 174.900 0.026 0.000 0.990 74 G CA -0.169 44.950 45.100 0.032 0.000 0.627 74 G HN 0.444 nan 8.290 nan 0.000 0.522 75 M N 1.204 120.819 119.600 0.024 0.000 2.219 75 M HA 0.366 4.829 4.480 -0.030 0.000 0.307 75 M C 0.440 176.749 176.300 0.016 0.000 1.116 75 M CA 0.930 56.237 55.300 0.013 0.000 1.181 75 M CB 0.385 32.982 32.600 -0.004 0.000 1.410 75 M HN 0.107 nan 8.290 nan 0.000 0.454 76 T N 2.861 117.423 114.554 0.014 0.000 2.756 76 T HA 0.517 4.849 4.350 -0.030 0.000 0.290 76 T C -0.852 173.851 174.700 0.004 0.000 0.985 76 T CA -0.647 61.464 62.100 0.020 0.000 0.955 76 T CB 0.736 69.628 68.868 0.040 0.000 0.930 76 T HN 0.388 nan 8.240 nan 0.000 0.451 77 L N 4.702 125.919 121.223 -0.009 0.000 2.289 77 L HA 0.710 5.032 4.340 -0.030 0.000 0.285 77 L C -0.979 175.870 176.870 -0.035 0.000 1.049 77 L CA -0.839 53.982 54.840 -0.032 0.000 0.804 77 L CB 0.990 43.019 42.059 -0.051 0.000 1.195 77 L HN 0.519 nan 8.230 nan 0.000 0.428 78 L N 4.786 125.978 121.223 -0.052 0.000 2.282 78 L HA 0.481 4.804 4.340 -0.030 0.000 0.288 78 L C -0.954 175.864 176.870 -0.087 0.000 1.033 78 L CA 0.070 54.847 54.840 -0.104 0.000 0.807 78 L CB 1.098 43.075 42.059 -0.136 0.000 1.209 78 L HN 0.674 nan 8.230 nan 0.000 0.423 79 D N 5.699 126.044 120.400 -0.092 0.000 2.427 79 D HA 0.258 4.880 4.640 -0.030 0.000 0.226 79 D C -0.440 175.830 176.300 -0.050 0.000 1.076 79 D CA -0.191 53.777 54.000 -0.053 0.000 0.849 79 D CB 0.589 41.366 40.800 -0.039 0.000 1.052 79 D HN 0.487 nan 8.370 nan 0.000 0.515 80 I N 3.255 123.829 120.570 0.007 0.000 2.308 80 I HA 0.316 4.469 4.170 -0.030 0.000 0.293 80 I C 1.135 177.314 176.117 0.103 0.000 1.078 80 I CA -0.173 61.178 61.300 0.084 0.000 1.292 80 I CB 0.796 38.928 38.000 0.220 0.000 1.423 80 I HN 0.682 nan 8.210 nan 0.000 0.493 81 G N 4.564 113.400 108.800 0.059 0.000 2.742 81 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.257 81 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.257 81 G C 0.368 175.249 174.900 -0.032 0.000 1.143 81 G CA -0.170 44.939 45.100 0.015 0.000 1.064 81 G HN 0.935 nan 8.290 nan 0.000 0.529 82 C N 0.207 119.471 119.300 -0.061 0.000 2.626 82 C HA 0.609 5.051 4.460 -0.030 0.000 0.266 82 C C 2.553 177.493 174.990 -0.084 0.000 1.317 82 C CA 0.354 59.336 59.018 -0.059 0.000 1.716 82 C CB -1.230 26.475 27.740 -0.060 0.000 1.819 82 C HN 2.446 nan 8.230 nan 0.000 0.578 83 G N 0.878 109.584 108.800 -0.156 0.000 2.685 83 G HA2 -0.356 3.586 3.960 -0.030 0.000 0.329 83 G HA3 -0.356 3.586 3.960 -0.030 0.000 0.329 83 G C 0.523 175.155 174.900 -0.446 0.000 1.271 83 G CA 0.807 45.736 45.100 -0.286 0.000 1.003 83 G HN 0.546 nan 8.290 nan 0.000 0.549 84 W N 2.604 123.898 121.300 -0.010 0.000 3.353 84 W HA 0.407 5.048 4.660 -0.031 0.000 0.304 84 W C 1.814 178.324 176.519 -0.016 0.000 1.273 84 W CA 0.765 58.099 57.345 -0.018 0.000 1.773 84 W CB -0.352 29.091 29.460 -0.028 0.000 1.095 84 W HN 1.754 nan 8.180 nan 0.000 0.676 85 G N -0.045 108.811 108.800 0.094 0.000 2.176 85 G HA2 -0.318 3.624 3.960 -0.030 0.000 0.232 85 G HA3 -0.318 3.624 3.960 -0.030 0.000 0.232 85 G C 0.993 175.938 174.900 0.075 0.000 0.986 85 G CA 0.736 45.872 45.100 0.061 0.000 0.643 85 G HN 0.155 nan 8.290 nan 0.000 0.522 86 T N 1.032 115.637 114.554 0.085 0.000 2.737 86 T HA -0.075 4.257 4.350 -0.030 0.000 0.265 86 T C 2.606 177.351 174.700 0.075 0.000 1.038 86 T CA 2.379 64.521 62.100 0.069 0.000 1.144 86 T CB -0.402 68.461 68.868 -0.009 0.000 0.866 86 T HN 0.474 nan 8.240 nan 0.000 0.434 87 T N 2.394 116.978 114.554 0.050 0.000 2.652 87 T HA -0.074 4.258 4.350 -0.030 0.000 0.267 87 T C 2.075 176.815 174.700 0.066 0.000 1.039 87 T CA 1.301 63.434 62.100 0.054 0.000 1.153 87 T CB -0.408 68.475 68.868 0.025 0.000 0.863 87 T HN 0.306 nan 8.240 nan 0.000 0.428 88 M N 0.461 120.089 119.600 0.046 0.000 2.080 88 M HA -0.142 4.320 4.480 -0.030 0.000 0.260 88 M C 2.557 178.897 176.300 0.068 0.000 1.068 88 M CA 1.727 57.053 55.300 0.043 0.000 1.109 88 M CB -0.368 32.243 32.600 0.019 0.000 1.342 88 M HN 0.128 nan 8.290 nan 0.000 0.405 89 R N 0.570 121.116 120.500 0.077 0.000 2.081 89 R HA -0.185 4.137 4.340 -0.030 0.000 0.235 89 R C 2.229 178.592 176.300 0.104 0.000 1.131 89 R CA 1.904 58.055 56.100 0.084 0.000 0.960 89 R CB -0.259 30.094 30.300 0.089 0.000 0.856 89 R HN 0.224 nan 8.270 nan 0.000 0.436 90 R N 0.227 120.811 120.500 0.139 0.000 2.105 90 R HA -0.099 4.223 4.340 -0.030 0.000 0.239 90 R C 2.008 178.412 176.300 0.174 0.000 1.135 90 R CA 1.696 57.890 56.100 0.157 0.000 0.967 90 R CB -0.384 30.049 30.300 0.222 0.000 0.861 90 R HN 0.352 nan 8.270 nan 0.000 0.442 91 A N 0.136 123.075 122.820 0.198 0.000 1.873 91 A HA -0.059 4.243 4.320 -0.030 0.000 0.215 91 A C 2.285 180.012 177.584 0.238 0.000 1.186 91 A CA 1.500 53.713 52.037 0.294 0.000 0.616 91 A CB -0.640 18.454 19.000 0.156 0.000 0.823 91 A HN 0.200 nan 8.150 nan 0.000 0.442 92 V N 0.399 120.394 119.914 0.135 0.000 2.252 92 V HA -0.329 3.773 4.120 -0.030 0.000 0.249 92 V C 2.463 178.603 176.094 0.077 0.000 1.056 92 V CA 2.502 64.861 62.300 0.097 0.000 1.022 92 V CB -0.948 30.913 31.823 0.063 0.000 0.641 92 V HN 0.651 nan 8.190 nan 0.000 0.445 93 E N -0.406 119.827 120.200 0.056 0.000 2.072 93 E HA -0.193 4.139 4.350 -0.030 0.000 0.191 93 E C 2.480 179.047 176.600 -0.055 0.000 0.985 93 E CA 1.134 57.536 56.400 0.005 0.000 0.801 93 E CB -0.165 29.536 29.700 0.000 0.000 0.750 93 E HN 0.517 nan 8.360 nan 0.000 0.452 94 R N -0.720 119.721 120.500 -0.098 0.000 2.127 94 R HA 0.022 4.344 4.340 -0.030 0.000 0.217 94 R C 1.314 177.322 176.300 -0.486 0.000 1.074 94 R CA 0.811 56.687 56.100 -0.374 0.000 0.991 94 R CB 0.186 30.108 30.300 -0.631 0.000 0.895 94 R HN 0.150 nan 8.270 nan 0.000 0.450 95 F N -0.609 119.345 119.950 0.005 0.000 2.746 95 F HA 0.149 4.671 4.527 -0.008 0.000 0.313 95 F C 0.001 175.804 175.800 0.005 0.000 1.095 95 F CA -0.497 57.506 58.000 0.004 0.000 1.224 95 F CB 0.466 39.469 39.000 0.005 0.000 1.060 95 F HN -0.085 nan 8.300 nan 0.000 0.584 96 D N 1.603 122.088 120.400 0.142 0.000 2.705 96 D HA -0.150 4.472 4.640 -0.030 0.000 0.240 96 D C -0.671 175.686 176.300 0.095 0.000 1.137 96 D CA 0.693 54.745 54.000 0.086 0.000 0.677 96 D CB -0.863 39.968 40.800 0.052 0.000 1.049 96 D HN 0.163 nan 8.370 nan 0.000 0.427 97 V N -1.513 118.466 119.914 0.109 0.000 2.769 97 V HA 0.672 4.774 4.120 -0.030 0.000 0.312 97 V C 0.744 176.871 176.094 0.055 0.000 1.058 97 V CA -1.186 61.160 62.300 0.076 0.000 0.952 97 V CB 1.882 33.744 31.823 0.065 0.000 1.019 97 V HN 0.222 nan 8.190 nan 0.000 0.445 98 N N 1.519 120.243 118.700 0.040 0.000 2.415 98 N HA 0.493 5.216 4.740 -0.030 0.000 0.248 98 N C -0.243 175.284 175.510 0.028 0.000 1.271 98 N CA 0.104 53.174 53.050 0.034 0.000 0.913 98 N CB 1.809 40.315 38.487 0.033 0.000 1.129 98 N HN 1.038 nan 8.380 nan 0.000 0.444 99 V N -1.888 118.040 119.914 0.024 0.000 3.078 99 V HA 0.741 4.844 4.120 -0.030 0.000 0.311 99 V C -0.639 175.456 176.094 0.002 0.000 1.138 99 V CA -0.926 61.380 62.300 0.010 0.000 1.007 99 V CB 2.047 33.876 31.823 0.010 0.000 1.045 99 V HN 0.524 nan 8.190 nan 0.000 0.432 100 I N 1.453 122.007 120.570 -0.028 0.000 2.644 100 I HA 0.776 4.928 4.170 -0.030 0.000 0.291 100 I C 0.163 176.214 176.117 -0.110 0.000 1.180 100 I CA -0.462 60.806 61.300 -0.054 0.000 1.040 100 I CB 2.377 40.339 38.000 -0.064 0.000 1.255 100 I HN 1.032 nan 8.210 nan 0.000 0.422 101 G N 6.123 114.865 108.800 -0.096 0.000 2.524 101 G HA2 0.813 4.756 3.960 -0.030 0.000 0.310 101 G HA3 0.813 4.756 3.960 -0.030 0.000 0.310 101 G C -1.357 173.484 174.900 -0.097 0.000 1.279 101 G CA -0.553 44.489 45.100 -0.097 0.000 0.974 101 G HN 0.403 nan 8.290 nan 0.000 0.484 102 L N 1.103 122.267 121.223 -0.098 0.000 2.362 102 L HA 0.734 5.056 4.340 -0.030 0.000 0.275 102 L C -0.046 176.801 176.870 -0.039 0.000 0.998 102 L CA -0.727 54.074 54.840 -0.065 0.000 0.820 102 L CB 2.381 44.396 42.059 -0.074 0.000 1.270 102 L HN 0.580 nan 8.230 nan 0.000 0.415 103 T N 1.990 116.525 114.554 -0.032 0.000 2.900 103 T HA 0.510 4.842 4.350 -0.030 0.000 0.303 103 T C 0.363 175.024 174.700 -0.066 0.000 1.142 103 T CA -0.447 61.613 62.100 -0.065 0.000 1.007 103 T CB 1.576 70.382 68.868 -0.104 0.000 1.156 103 T HN 0.524 nan 8.240 nan 0.000 0.490 104 L N 1.905 123.072 121.223 -0.093 0.000 2.585 104 L HA 0.326 4.649 4.340 -0.030 0.000 0.226 104 L C 1.168 177.991 176.870 -0.079 0.000 1.113 104 L CA -0.015 54.774 54.840 -0.086 0.000 0.876 104 L CB 0.467 42.470 42.059 -0.093 0.000 1.072 104 L HN 0.559 nan 8.230 nan 0.000 0.468 105 S N 0.251 115.891 115.700 -0.099 0.000 2.457 105 S HA 0.402 4.855 4.470 -0.030 0.000 0.289 105 S C 1.001 175.577 174.600 -0.040 0.000 1.163 105 S CA 0.059 58.210 58.200 -0.081 0.000 1.078 105 S CB 1.873 64.985 63.200 -0.147 0.000 0.987 105 S HN 0.187 nan 8.310 nan 0.000 0.482 106 K N 4.374 124.771 120.400 -0.005 0.000 2.097 106 K HA -0.078 4.224 4.320 -0.030 0.000 0.205 106 K C 1.680 178.329 176.600 0.081 0.000 1.050 106 K CA 1.867 58.175 56.287 0.035 0.000 0.938 106 K CB -1.258 31.253 32.500 0.018 0.000 0.718 106 K HN 0.756 nan 8.250 nan 0.000 0.442 107 N N 0.675 119.415 118.700 0.067 0.000 2.106 107 N HA -0.137 4.585 4.740 -0.030 0.000 0.188 107 N C 2.120 177.686 175.510 0.095 0.000 1.029 107 N CA 1.563 54.687 53.050 0.123 0.000 0.848 107 N CB -0.222 38.379 38.487 0.190 0.000 1.007 107 N HN 0.672 nan 8.380 nan 0.000 0.423 108 Q N -0.258 119.465 119.800 -0.128 0.000 2.096 108 Q HA -0.189 4.133 4.340 -0.030 0.000 0.204 108 Q C 1.976 177.877 176.000 -0.166 0.000 0.982 108 Q CA 1.168 56.712 55.803 -0.432 0.000 0.850 108 Q CB -0.304 27.989 28.738 -0.742 0.000 0.901 108 Q HN 0.574 nan 8.270 nan 0.000 0.422 109 H N 0.330 119.321 119.070 -0.131 0.000 2.290 109 H HA -0.132 4.407 4.556 -0.029 0.000 0.298 109 H C 1.933 177.249 175.328 -0.020 0.000 1.087 109 H CA 1.764 57.770 56.048 -0.070 0.000 1.291 109 H CB 0.102 29.832 29.762 -0.052 0.000 1.369 109 H HN 0.280 nan 8.280 nan 0.000 0.492 110 A N 1.420 124.266 122.820 0.043 0.000 1.877 110 A HA -0.169 4.133 4.320 -0.030 0.000 0.216 110 A C 2.648 180.236 177.584 0.006 0.000 1.186 110 A CA 1.507 53.559 52.037 0.026 0.000 0.620 110 A CB -0.721 18.334 19.000 0.092 0.000 0.822 110 A HN 0.430 nan 8.150 nan 0.000 0.443 111 R N -0.787 119.757 120.500 0.074 0.000 2.083 111 R HA -0.183 4.139 4.340 -0.030 0.000 0.237 111 R C 2.295 178.633 176.300 0.062 0.000 1.137 111 R CA 1.915 58.092 56.100 0.127 0.000 0.951 111 R CB -0.725 29.776 30.300 0.335 0.000 0.851 111 R HN 0.604 nan 8.270 nan 0.000 0.434 112 C N 0.590 119.886 119.300 -0.006 0.000 2.401 112 C HA -0.108 4.335 4.460 -0.030 0.000 0.276 112 C C 2.359 177.300 174.990 -0.081 0.000 1.233 112 C CA 0.890 59.877 59.018 -0.052 0.000 1.753 112 C CB -0.846 26.822 27.740 -0.120 0.000 2.029 112 C HN 0.581 nan 8.230 nan 0.000 0.478 113 E N -0.074 120.034 120.200 -0.154 0.000 2.070 113 E HA -0.291 4.041 4.350 -0.030 0.000 0.197 113 E C 2.247 178.819 176.600 -0.046 0.000 1.004 113 E CA 1.525 57.847 56.400 -0.130 0.000 0.805 113 E CB -0.213 29.391 29.700 -0.160 0.000 0.744 113 E HN 0.691 nan 8.360 nan 0.000 0.451 114 Q N -0.062 119.726 119.800 -0.019 0.000 2.079 114 Q HA -0.128 4.194 4.340 -0.030 0.000 0.200 114 Q C 2.334 178.343 176.000 0.015 0.000 0.974 114 Q CA 1.237 57.044 55.803 0.007 0.000 0.840 114 Q CB 0.082 28.834 28.738 0.023 0.000 0.898 114 Q HN 0.129 nan 8.270 nan 0.000 0.430 115 V N 0.988 120.917 119.914 0.025 0.000 2.332 115 V HA -0.276 3.827 4.120 -0.030 0.000 0.248 115 V C 2.113 178.223 176.094 0.025 0.000 1.055 115 V CA 1.626 63.948 62.300 0.037 0.000 1.038 115 V CB -0.489 31.368 31.823 0.056 0.000 0.651 115 V HN 0.357 nan 8.190 nan 0.000 0.450 116 L N -0.120 121.108 121.223 0.009 0.000 2.072 116 L HA -0.038 4.284 4.340 -0.030 0.000 0.205 116 L C 2.716 179.591 176.870 0.008 0.000 1.079 116 L CA 1.361 56.205 54.840 0.007 0.000 0.752 116 L CB -0.812 41.241 42.059 -0.009 0.000 0.906 116 L HN 0.336 nan 8.230 nan 0.000 0.436 117 A N -0.583 122.239 122.820 0.003 0.000 2.019 117 A HA -0.157 4.146 4.320 -0.030 0.000 0.219 117 A C 2.354 179.945 177.584 0.011 0.000 1.164 117 A CA 1.913 53.953 52.037 0.006 0.000 0.644 117 A CB -0.409 18.593 19.000 0.003 0.000 0.805 117 A HN 0.400 nan 8.150 nan 0.000 0.449 118 S N -0.558 115.150 115.700 0.014 0.000 2.558 118 S HA 0.222 4.674 4.470 -0.030 0.000 0.217 118 S C 0.589 175.198 174.600 0.016 0.000 0.975 118 S CA -0.235 57.974 58.200 0.015 0.000 0.912 118 S CB -0.283 62.928 63.200 0.018 0.000 0.776 118 S HN 0.507 nan 8.310 nan 0.000 0.526 119 I N 2.724 123.305 120.570 0.018 0.000 2.618 119 I HA 0.034 4.186 4.170 -0.030 0.000 0.284 119 I C 0.279 176.404 176.117 0.014 0.000 1.146 119 I CA -0.182 61.129 61.300 0.018 0.000 1.425 119 I CB 0.348 38.362 38.000 0.023 0.000 1.383 119 I HN -0.039 nan 8.210 nan 0.000 0.562 120 D N 5.680 126.087 120.400 0.011 0.000 2.435 120 D HA 0.164 4.786 4.640 -0.030 0.000 0.230 120 D C -0.459 175.847 176.300 0.010 0.000 1.215 120 D CA 0.346 54.351 54.000 0.009 0.000 0.947 120 D CB 0.332 41.135 40.800 0.005 0.000 1.048 120 D HN 0.553 nan 8.370 nan 0.000 0.512 121 T N 2.093 116.654 114.554 0.012 0.000 2.885 121 T HA 0.241 4.573 4.350 -0.030 0.000 0.322 121 T C 0.459 175.167 174.700 0.015 0.000 1.387 121 T CA -0.696 61.413 62.100 0.014 0.000 1.041 121 T CB 0.758 69.638 68.868 0.020 0.000 1.287 121 T HN 0.262 nan 8.240 nan 0.000 0.491 122 N N 0.989 119.698 118.700 0.015 0.000 2.398 122 N HA 0.083 4.805 4.740 -0.030 0.000 0.188 122 N C 0.368 175.890 175.510 0.019 0.000 1.122 122 N CA -0.281 52.778 53.050 0.015 0.000 0.866 122 N CB 0.281 38.776 38.487 0.014 0.000 0.970 122 N HN 0.142 nan 8.380 nan 0.000 0.462 123 R N 1.053 121.567 120.500 0.022 0.000 2.594 123 R HA 0.130 4.452 4.340 -0.030 0.000 0.272 123 R C 0.315 176.630 176.300 0.025 0.000 1.074 123 R CA -0.088 56.027 56.100 0.026 0.000 1.105 123 R CB 0.760 31.080 30.300 0.032 0.000 1.008 123 R HN -0.024 nan 8.270 nan 0.000 0.472 124 S N 1.183 116.899 115.700 0.027 0.000 2.576 124 S HA 0.330 4.782 4.470 -0.030 0.000 0.276 124 S C -0.437 174.179 174.600 0.027 0.000 1.339 124 S CA -0.285 57.931 58.200 0.027 0.000 1.039 124 S CB 0.381 63.599 63.200 0.031 0.000 0.902 124 S HN 0.383 nan 8.310 nan 0.000 0.516 125 R N 2.025 122.539 120.500 0.024 0.000 2.548 125 R HA 0.462 4.784 4.340 -0.030 0.000 0.280 125 R C -1.351 174.958 176.300 0.015 0.000 1.061 125 R CA -0.522 55.589 56.100 0.018 0.000 0.915 125 R CB 1.832 32.140 30.300 0.013 0.000 1.210 125 R HN 0.720 nan 8.270 nan 0.000 0.442 126 Q N 1.965 121.772 119.800 0.012 0.000 2.295 126 Q HA 0.607 4.929 4.340 -0.030 0.000 0.268 126 Q C -1.858 174.144 176.000 0.004 0.000 1.010 126 Q CA -0.776 55.040 55.803 0.021 0.000 0.856 126 Q CB 2.872 31.641 28.738 0.052 0.000 1.349 126 Q HN 0.444 nan 8.270 nan 0.000 0.412 127 V N 5.626 125.539 119.914 -0.001 0.000 2.604 127 V HA 0.679 4.781 4.120 -0.030 0.000 0.305 127 V C -1.558 174.631 176.094 0.158 0.000 1.043 127 V CA -0.527 61.772 62.300 -0.001 0.000 0.888 127 V CB 1.660 33.402 31.823 -0.135 0.000 0.995 127 V HN 0.819 nan 8.190 nan 0.000 0.429 128 L N 6.249 127.571 121.223 0.165 0.000 2.386 128 L HA 0.540 4.863 4.340 -0.030 0.000 0.271 128 L C -0.847 176.090 176.870 0.112 0.000 0.993 128 L CA -0.825 54.114 54.840 0.165 0.000 0.819 128 L CB 1.984 44.110 42.059 0.112 0.000 1.294 128 L HN 0.537 nan 8.230 nan 0.000 0.414 129 L N 4.709 125.897 121.223 -0.058 0.000 2.375 129 L HA 0.350 4.672 4.340 -0.030 0.000 0.276 129 L C -0.220 176.599 176.870 -0.084 0.000 1.162 129 L CA 0.627 55.388 54.840 -0.132 0.000 0.991 129 L CB -0.469 41.387 42.059 -0.337 0.000 1.315 129 L HN 0.777 nan 8.230 nan 0.000 0.431 130 Q N 2.198 121.971 119.800 -0.044 0.000 2.776 130 Q HA 0.598 4.920 4.340 -0.030 0.000 0.289 130 Q C -0.772 175.200 176.000 -0.047 0.000 0.912 130 Q CA -0.830 54.947 55.803 -0.044 0.000 0.789 130 Q CB 0.384 29.120 28.738 -0.003 0.000 1.498 130 Q HN 0.403 nan 8.270 nan 0.000 0.408 131 G N 0.102 108.841 108.800 -0.102 0.000 2.528 131 G HA2 0.304 4.247 3.960 -0.030 0.000 0.289 131 G HA3 0.304 4.247 3.960 -0.030 0.000 0.289 131 G C 0.450 175.287 174.900 -0.104 0.000 1.192 131 G CA -0.384 44.610 45.100 -0.176 0.000 0.921 131 G HN 0.891 nan 8.290 nan 0.000 0.512 132 W N 0.139 121.421 121.300 -0.030 0.000 2.374 132 W HA -0.083 4.559 4.660 -0.030 0.000 0.288 132 W C 1.176 177.724 176.519 0.048 0.000 1.218 132 W CA 1.037 58.401 57.345 0.032 0.000 1.245 132 W CB -0.455 29.017 29.460 0.020 0.000 1.126 132 W HN 0.563 nan 8.180 nan 0.000 0.545 133 E N 1.189 120.907 120.200 -0.803 0.000 2.130 133 E HA -0.205 4.128 4.350 -0.030 0.000 0.196 133 E C 1.326 177.799 176.600 -0.212 0.000 0.998 133 E CA 2.143 58.109 56.400 -0.723 0.000 0.806 133 E CB -0.477 28.687 29.700 -0.894 0.000 0.738 133 E HN 0.235 nan 8.360 nan 0.000 0.459 134 D N -1.136 119.186 120.400 -0.130 0.000 2.363 134 D HA 0.051 4.673 4.640 -0.030 0.000 0.214 134 D C -0.613 175.718 176.300 0.051 0.000 1.093 134 D CA -0.099 53.872 54.000 -0.048 0.000 0.837 134 D CB 0.084 40.846 40.800 -0.064 0.000 0.948 134 D HN 0.059 nan 8.370 nan 0.000 0.507 135 F N 1.584 121.528 119.950 -0.012 0.000 2.410 135 F HA 0.490 4.999 4.527 -0.029 0.000 0.349 135 F C -0.078 175.749 175.800 0.044 0.000 1.117 135 F CA -0.793 57.224 58.000 0.027 0.000 1.104 135 F CB 1.277 40.312 39.000 0.060 0.000 1.122 135 F HN -0.142 nan 8.300 nan 0.000 0.483 136 A N 5.310 127.680 122.820 -0.750 0.000 3.292 136 A HA 0.389 4.691 4.320 -0.030 0.000 0.231 136 A C -0.929 176.312 177.584 -0.570 0.000 0.952 136 A CA -0.525 51.243 52.037 -0.448 0.000 1.044 136 A CB -0.172 18.711 19.000 -0.195 0.000 1.236 136 A HN 0.548 nan 8.150 nan 0.000 0.525 137 E N 1.362 120.976 120.200 -0.977 0.000 2.207 137 E HA 0.470 4.802 4.350 -0.030 0.000 0.270 137 E C -2.875 173.658 176.600 -0.113 0.000 0.927 137 E CA -2.362 53.759 56.400 -0.465 0.000 0.799 137 E CB 1.405 30.860 29.700 -0.407 0.000 1.172 137 E HN 0.205 nan 8.360 nan 0.000 0.404 138 P HA 0.011 nan 4.420 nan 0.000 0.263 138 P C -0.272 177.085 177.300 0.094 0.000 1.195 138 P CA 0.052 63.170 63.100 0.031 0.000 0.762 138 P CB 0.420 32.123 31.700 0.005 0.000 0.799 139 V N -0.156 119.818 119.914 0.099 0.000 3.078 139 V HA 0.452 4.554 4.120 -0.030 0.000 0.311 139 V C 0.432 176.548 176.094 0.037 0.000 1.138 139 V CA -0.594 61.759 62.300 0.089 0.000 1.007 139 V CB 2.457 34.355 31.823 0.125 0.000 1.045 139 V HN 0.282 nan 8.190 nan 0.000 0.432 140 D N 0.707 121.117 120.400 0.017 0.000 2.216 140 D HA 0.162 4.784 4.640 -0.030 0.000 0.208 140 D C 0.341 176.632 176.300 -0.015 0.000 0.960 140 D CA 0.884 54.882 54.000 -0.005 0.000 0.861 140 D CB 0.412 41.206 40.800 -0.010 0.000 0.985 140 D HN 0.451 nan 8.370 nan 0.000 0.493 141 R N -0.130 120.359 120.500 -0.019 0.000 2.710 141 R HA 0.577 4.899 4.340 -0.030 0.000 0.270 141 R C -0.868 175.412 176.300 -0.034 0.000 1.021 141 R CA -0.605 55.474 56.100 -0.035 0.000 0.889 141 R CB 1.731 31.988 30.300 -0.072 0.000 1.243 141 R HN -0.102 nan 8.270 nan 0.000 0.464 142 I N 0.657 121.204 120.570 -0.039 0.000 2.533 142 I HA 0.388 4.540 4.170 -0.030 0.000 0.290 142 I C -0.540 175.554 176.117 -0.039 0.000 1.056 142 I CA -1.133 60.143 61.300 -0.039 0.000 1.057 142 I CB 2.527 40.501 38.000 -0.043 0.000 1.240 142 I HN 0.120 nan 8.210 nan 0.000 0.423 143 V N 5.007 124.901 119.914 -0.034 0.000 2.555 143 V HA 0.668 4.771 4.120 -0.030 0.000 0.302 143 V C -0.670 175.426 176.094 0.004 0.000 1.038 143 V CA 0.009 62.294 62.300 -0.026 0.000 0.887 143 V CB 2.051 33.849 31.823 -0.042 0.000 0.991 143 V HN 0.756 nan 8.190 nan 0.000 0.434 144 S N 6.746 122.454 115.700 0.014 0.000 2.775 144 S HA 0.604 5.056 4.470 -0.030 0.000 0.277 144 S C -1.012 173.576 174.600 -0.019 0.000 1.156 144 S CA -0.494 57.725 58.200 0.031 0.000 1.081 144 S CB 0.640 63.907 63.200 0.111 0.000 1.054 144 S HN 0.629 nan 8.310 nan 0.000 0.482 145 I N 4.139 124.694 120.570 -0.025 0.000 2.371 145 I HA 0.338 4.491 4.170 -0.030 0.000 0.282 145 I C 0.204 176.292 176.117 -0.049 0.000 1.031 145 I CA -0.238 61.036 61.300 -0.043 0.000 1.180 145 I CB 0.943 38.922 38.000 -0.036 0.000 1.336 145 I HN 0.784 nan 8.210 nan 0.000 0.467 146 E N 3.495 123.650 120.200 -0.075 0.000 2.389 146 E HA -0.289 4.044 4.350 -0.030 0.000 0.243 146 E C 0.811 177.321 176.600 -0.151 0.000 1.154 146 E CA 0.512 56.847 56.400 -0.109 0.000 0.723 146 E CB -0.845 28.817 29.700 -0.063 0.000 1.261 146 E HN 0.829 nan 8.360 nan 0.000 0.390 147 A N -0.362 122.364 122.820 -0.156 0.000 2.140 147 A HA 0.178 4.480 4.320 -0.030 0.000 0.209 147 A C 1.433 178.636 177.584 -0.634 0.000 1.181 147 A CA 0.252 52.193 52.037 -0.159 0.000 0.824 147 A CB -0.105 18.896 19.000 0.002 0.000 0.879 147 A HN 0.334 nan 8.150 nan 0.000 0.480 148 F N 1.677 121.036 119.950 -0.985 0.000 2.216 148 F HA -0.150 4.359 4.527 -0.029 0.000 0.300 148 F C 1.876 177.098 175.800 -0.964 0.000 1.085 148 F CA 2.006 59.088 58.000 -1.530 0.000 1.326 148 F CB 0.004 38.487 39.000 -0.861 0.000 1.027 148 F HN 0.284 nan 8.300 nan 0.000 0.497 149 E N -0.900 119.013 120.200 -0.478 0.000 2.209 149 E HA -0.221 4.111 4.350 -0.030 0.000 0.196 149 E C 1.868 178.230 176.600 -0.397 0.000 0.993 149 E CA 1.422 57.593 56.400 -0.382 0.000 0.819 149 E CB -0.469 28.934 29.700 -0.494 0.000 0.745 149 E HN 0.554 nan 8.360 nan 0.000 0.477 150 H N -1.285 117.561 119.070 -0.373 0.000 2.547 150 H HA -0.003 4.535 4.556 -0.030 0.000 0.272 150 H C 1.059 176.444 175.328 0.095 0.000 0.989 150 H CA 0.636 56.626 56.048 -0.097 0.000 1.214 150 H CB 0.165 29.925 29.762 -0.002 0.000 1.389 150 H HN 0.202 nan 8.280 nan 0.000 0.577 151 F N 0.782 120.720 119.950 -0.019 0.000 2.234 151 F HA 0.207 4.716 4.527 -0.030 0.000 0.296 151 F C 1.710 177.496 175.800 -0.023 0.000 1.089 151 F CA 0.829 58.836 58.000 0.012 0.000 1.343 151 F CB -0.548 38.378 39.000 -0.124 0.000 1.040 151 F HN 0.142 nan 8.300 nan 0.000 0.498 152 G N -0.410 108.444 108.800 0.089 0.000 2.777 152 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.686 152 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.686 152 G C 0.357 175.005 174.900 -0.419 0.000 1.177 152 G CA -0.183 44.843 45.100 -0.124 0.000 0.775 152 G HN 0.525 nan 8.290 nan 0.000 0.613 153 H N 0.901 119.554 119.070 -0.695 0.000 2.457 153 H HA -0.139 4.399 4.556 -0.030 0.000 0.297 153 H C 2.489 177.399 175.328 -0.696 0.000 1.092 153 H CA 1.452 56.830 56.048 -1.117 0.000 1.309 153 H CB 0.336 29.812 29.762 -0.476 0.000 1.382 153 H HN 0.713 nan 8.280 nan 0.000 0.535 154 E N 0.929 120.998 120.200 -0.217 0.000 2.274 154 E HA -0.113 4.220 4.350 -0.030 0.000 0.194 154 E C 0.961 177.561 176.600 -0.000 0.000 0.996 154 E CA 0.604 56.964 56.400 -0.066 0.000 0.840 154 E CB -0.155 29.528 29.700 -0.029 0.000 0.772 154 E HN 0.528 nan 8.360 nan 0.000 0.491 155 N N 0.133 118.834 118.700 0.003 0.000 2.336 155 N HA 0.052 4.774 4.740 -0.030 0.000 0.189 155 N C 1.332 177.020 175.510 0.297 0.000 1.113 155 N CA 0.022 53.197 53.050 0.207 0.000 0.858 155 N CB -0.051 38.637 38.487 0.335 0.000 0.970 155 N HN 0.375 nan 8.380 nan 0.000 0.471 156 Y N 1.389 121.721 120.300 0.053 0.000 2.145 156 Y HA -0.184 4.349 4.550 -0.029 0.000 0.286 156 Y C 1.890 177.957 175.900 0.278 0.000 1.145 156 Y CA 0.384 58.510 58.100 0.043 0.000 1.148 156 Y CB 0.079 38.338 38.460 -0.334 0.000 0.981 156 Y HN -0.004 nan 8.280 nan 0.000 0.507 157 D N 0.442 121.099 120.400 0.428 0.000 2.106 157 D HA -0.191 4.432 4.640 -0.030 0.000 0.191 157 D C 1.554 178.044 176.300 0.316 0.000 0.997 157 D CA 1.669 55.922 54.000 0.423 0.000 0.834 157 D CB -0.530 40.463 40.800 0.320 0.000 0.956 157 D HN 0.350 nan 8.370 nan 0.000 0.448 158 D N -0.499 120.070 120.400 0.283 0.000 2.144 158 D HA -0.130 4.492 4.640 -0.030 0.000 0.199 158 D C 1.847 178.242 176.300 0.158 0.000 0.984 158 D CA 0.308 54.477 54.000 0.281 0.000 0.834 158 D CB -0.453 40.585 40.800 0.396 0.000 0.955 158 D HN 0.207 nan 8.370 nan 0.000 0.465 159 F N 0.597 120.367 119.950 -0.300 0.000 2.051 159 F HA -0.174 4.335 4.527 -0.030 0.000 0.296 159 F C 2.048 177.539 175.800 -0.515 0.000 1.122 159 F CA 1.373 58.730 58.000 -1.072 0.000 1.201 159 F CB -0.618 37.551 39.000 -1.385 0.000 0.978 159 F HN -0.150 nan 8.300 nan 0.000 0.472 160 F N 0.846 120.699 119.950 -0.161 0.000 2.134 160 F HA -0.149 4.360 4.527 -0.030 0.000 0.299 160 F C 2.586 178.397 175.800 0.019 0.000 1.097 160 F CA 1.792 59.742 58.000 -0.083 0.000 1.264 160 F CB -0.709 38.390 39.000 0.164 0.000 1.001 160 F HN -0.065 nan 8.300 nan 0.000 0.479 161 K N 0.443 120.947 120.400 0.172 0.000 2.063 161 K HA -0.257 4.045 4.320 -0.030 0.000 0.208 161 K C 2.353 179.009 176.600 0.093 0.000 1.048 161 K CA 1.446 57.796 56.287 0.106 0.000 0.928 161 K CB -0.076 32.482 32.500 0.096 0.000 0.713 161 K HN -0.032 nan 8.250 nan 0.000 0.442 162 R N 0.754 121.270 120.500 0.027 0.000 2.075 162 R HA -0.057 4.265 4.340 -0.030 0.000 0.232 162 R C 2.107 178.405 176.300 -0.004 0.000 1.126 162 R CA 1.938 58.060 56.100 0.037 0.000 0.963 162 R CB -1.040 29.322 30.300 0.103 0.000 0.858 162 R HN 0.337 nan 8.270 nan 0.000 0.435 163 C N -0.262 118.949 119.300 -0.149 0.000 2.440 163 C HA 0.028 4.470 4.460 -0.030 0.000 0.278 163 C C 2.432 177.534 174.990 0.186 0.000 1.295 163 C CA 0.543 59.507 59.018 -0.090 0.000 1.738 163 C CB -1.248 26.258 27.740 -0.391 0.000 1.987 163 C HN 0.545 nan 8.230 nan 0.000 0.492 164 F N 2.414 122.410 119.950 0.076 0.000 2.102 164 F HA -0.129 4.381 4.527 -0.028 0.000 0.298 164 F C 2.215 177.963 175.800 -0.087 0.000 1.105 164 F CA 1.771 59.677 58.000 -0.156 0.000 1.239 164 F CB -0.333 38.377 39.000 -0.483 0.000 0.991 164 F HN 0.195 nan 8.300 nan 0.000 0.474 165 N N 0.859 119.665 118.700 0.177 0.000 2.270 165 N HA -0.113 4.610 4.740 -0.030 0.000 0.181 165 N C 1.870 177.392 175.510 0.020 0.000 1.016 165 N CA 1.697 54.812 53.050 0.108 0.000 0.870 165 N CB -0.514 38.037 38.487 0.107 0.000 0.979 165 N HN 0.581 nan 8.380 nan 0.000 0.431 166 I N -3.278 117.307 120.570 0.025 0.000 3.419 166 I HA 0.150 4.303 4.170 -0.030 0.000 0.286 166 I C 0.541 176.662 176.117 0.006 0.000 1.268 166 I CA 0.225 61.540 61.300 0.026 0.000 1.414 166 I CB -0.023 38.029 38.000 0.086 0.000 1.074 166 I HN -0.132 nan 8.210 nan 0.000 0.457 167 M N 2.381 121.957 119.600 -0.040 0.000 2.409 167 M HA 0.468 4.930 4.480 -0.030 0.000 0.329 167 M C -2.169 174.064 176.300 -0.111 0.000 1.180 167 M CA -1.742 53.522 55.300 -0.061 0.000 1.053 167 M CB 1.382 33.950 32.600 -0.054 0.000 1.586 167 M HN -0.156 nan 8.290 nan 0.000 0.461 168 P HA 0.171 nan 4.420 nan 0.000 0.302 168 P C -0.059 177.164 177.300 -0.128 0.000 1.301 168 P CA -0.090 62.958 63.100 -0.086 0.000 0.745 168 P CB 0.226 31.896 31.700 -0.049 0.000 1.331 169 A N 0.260 123.021 122.820 -0.098 0.000 1.972 169 A HA -0.163 4.139 4.320 -0.030 0.000 0.219 169 A C 1.403 178.934 177.584 -0.088 0.000 1.169 169 A CA 2.085 54.060 52.037 -0.104 0.000 0.635 169 A CB -1.464 17.502 19.000 -0.057 0.000 0.810 169 A HN 0.667 nan 8.150 nan 0.000 0.446 170 D N -0.253 120.113 120.400 -0.058 0.000 2.395 170 D HA 0.222 4.844 4.640 -0.030 0.000 0.226 170 D C 0.764 177.048 176.300 -0.027 0.000 1.146 170 D CA 0.319 54.300 54.000 -0.033 0.000 0.830 170 D CB -0.906 39.882 40.800 -0.020 0.000 0.958 170 D HN 0.238 nan 8.370 nan 0.000 0.501 171 G N 0.297 109.068 108.800 -0.048 0.000 2.554 171 G HA2 0.381 4.323 3.960 -0.030 0.000 0.238 171 G HA3 0.381 4.323 3.960 -0.030 0.000 0.238 171 G C -0.165 174.762 174.900 0.046 0.000 1.259 171 G CA -0.577 44.514 45.100 -0.016 0.000 0.843 171 G HN 0.233 nan 8.290 nan 0.000 0.582 172 R N -0.017 120.506 120.500 0.039 0.000 2.740 172 R HA 0.621 4.943 4.340 -0.030 0.000 0.273 172 R C -0.808 175.494 176.300 0.003 0.000 0.998 172 R CA -0.862 55.261 56.100 0.039 0.000 0.900 172 R CB 2.356 32.655 30.300 -0.001 0.000 1.223 172 R HN 0.593 nan 8.270 nan 0.000 0.466 173 M N 1.013 120.602 119.600 -0.017 0.000 2.433 173 M HA 0.411 4.874 4.480 -0.030 0.000 0.290 173 M C -1.393 174.932 176.300 0.041 0.000 1.173 173 M CA -0.370 54.912 55.300 -0.030 0.000 0.905 173 M CB 2.767 35.287 32.600 -0.134 0.000 1.692 173 M HN 0.774 nan 8.290 nan 0.000 0.462 174 T N 1.303 115.868 114.554 0.020 0.000 2.823 174 T HA 0.770 5.103 4.350 -0.030 0.000 0.279 174 T C -0.883 173.850 174.700 0.054 0.000 0.998 174 T CA -0.728 61.392 62.100 0.032 0.000 0.994 174 T CB 1.445 70.285 68.868 -0.048 0.000 0.960 174 T HN 0.459 nan 8.240 nan 0.000 0.448 175 V N 3.323 123.293 119.914 0.094 0.000 2.444 175 V HA 0.489 4.592 4.120 -0.030 0.000 0.294 175 V C -0.199 175.844 176.094 -0.085 0.000 1.022 175 V CA -0.850 61.443 62.300 -0.012 0.000 0.850 175 V CB 1.443 33.212 31.823 -0.090 0.000 0.992 175 V HN 1.039 nan 8.190 nan 0.000 0.426 176 Q N 2.894 122.634 119.800 -0.101 0.000 2.293 176 Q HA 0.722 5.044 4.340 -0.030 0.000 0.261 176 Q C -0.806 175.139 176.000 -0.092 0.000 0.960 176 Q CA -0.163 55.582 55.803 -0.097 0.000 0.882 176 Q CB 1.746 30.430 28.738 -0.090 0.000 1.275 176 Q HN 0.797 nan 8.270 nan 0.000 0.445 177 S N 2.227 117.891 115.700 -0.061 0.000 2.543 177 S HA 0.375 4.827 4.470 -0.030 0.000 0.271 177 S C -1.188 173.462 174.600 0.083 0.000 1.148 177 S CA -0.589 57.599 58.200 -0.019 0.000 0.914 177 S CB 1.843 64.996 63.200 -0.077 0.000 1.096 177 S HN 0.654 nan 8.310 nan 0.000 0.471 178 S N 2.071 117.872 115.700 0.167 0.000 2.560 178 S HA 0.427 4.880 4.470 -0.030 0.000 0.284 178 S C 0.053 174.710 174.600 0.094 0.000 1.327 178 S CA -0.077 58.262 58.200 0.231 0.000 1.055 178 S CB 0.389 63.761 63.200 0.287 0.000 0.868 178 S HN 1.058 nan 8.310 nan 0.000 0.506 179 V N 0.726 120.652 119.914 0.020 0.000 3.040 179 V HA 0.955 5.057 4.120 -0.030 0.000 0.312 179 V C -0.127 175.840 176.094 -0.212 0.000 1.115 179 V CA -0.945 61.310 62.300 -0.076 0.000 0.998 179 V CB 1.851 33.604 31.823 -0.116 0.000 1.042 179 V HN 0.858 nan 8.190 nan 0.000 0.433 180 S N 1.608 117.182 115.700 -0.211 0.000 2.766 180 S HA 0.816 5.268 4.470 -0.030 0.000 0.307 180 S C -1.050 173.297 174.600 -0.422 0.000 1.121 180 S CA -0.753 57.284 58.200 -0.272 0.000 0.980 180 S CB 1.399 64.551 63.200 -0.081 0.000 1.159 180 S HN 0.769 nan 8.310 nan 0.000 0.546 181 Y N -0.234 120.068 120.300 0.004 0.000 2.420 181 Y HA 0.397 4.929 4.550 -0.030 0.000 0.334 181 Y C 1.008 176.937 175.900 0.048 0.000 1.094 181 Y CA -0.859 57.262 58.100 0.034 0.000 1.126 181 Y CB 0.756 39.226 38.460 0.016 0.000 1.217 181 Y HN 0.708 nan 8.280 nan 0.000 0.462 182 H N 5.117 124.293 119.070 0.177 0.000 3.115 182 H HA -0.056 4.482 4.556 -0.030 0.000 0.324 182 H C -1.574 173.804 175.328 0.085 0.000 1.007 182 H CA -0.595 55.520 56.048 0.112 0.000 1.385 182 H CB 1.272 31.087 29.762 0.090 0.000 1.351 182 H HN 0.482 nan 8.280 nan 0.000 0.592 183 P HA -0.260 nan 4.420 nan 0.000 0.220 183 P C 1.727 179.101 177.300 0.123 0.000 1.155 183 P CA 3.175 66.331 63.100 0.094 0.000 0.880 183 P CB -0.478 31.267 31.700 0.075 0.000 0.790 184 Y N 0.728 121.176 120.300 0.247 0.000 2.181 184 Y HA -0.222 4.310 4.550 -0.030 0.000 0.288 184 Y C 2.480 178.406 175.900 0.042 0.000 1.146 184 Y CA 2.199 60.358 58.100 0.098 0.000 1.164 184 Y CB -1.737 36.743 38.460 0.033 0.000 0.982 184 Y HN 0.131 nan 8.280 nan 0.000 0.515 185 E N -0.816 119.430 120.200 0.077 0.000 2.107 185 E HA -0.155 4.177 4.350 -0.030 0.000 0.191 185 E C 2.266 178.840 176.600 -0.043 0.000 0.982 185 E CA 1.183 57.589 56.400 0.011 0.000 0.809 185 E CB -0.227 29.501 29.700 0.047 0.000 0.756 185 E HN 0.745 nan 8.360 nan 0.000 0.459 186 M N 0.603 120.202 119.600 -0.001 0.000 2.159 186 M HA -0.158 4.305 4.480 -0.030 0.000 0.263 186 M C 2.536 178.781 176.300 -0.091 0.000 1.063 186 M CA 1.236 56.508 55.300 -0.047 0.000 1.110 186 M CB -0.331 32.258 32.600 -0.017 0.000 1.374 186 M HN 0.139 nan 8.290 nan 0.000 0.411 187 A N 0.643 123.409 122.820 -0.090 0.000 1.948 187 A HA -0.154 4.149 4.320 -0.030 0.000 0.220 187 A C 2.361 179.892 177.584 -0.088 0.000 1.177 187 A CA 2.016 53.983 52.037 -0.116 0.000 0.636 187 A CB -0.978 17.968 19.000 -0.090 0.000 0.815 187 A HN 0.534 nan 8.150 nan 0.000 0.449 188 A N -0.581 122.196 122.820 -0.072 0.000 2.042 188 A HA -0.222 4.080 4.320 -0.030 0.000 0.222 188 A C 2.014 179.556 177.584 -0.069 0.000 1.167 188 A CA 1.670 53.667 52.037 -0.067 0.000 0.649 188 A CB -0.439 18.517 19.000 -0.072 0.000 0.809 188 A HN 0.428 nan 8.150 nan 0.000 0.457 189 R N -0.662 119.790 120.500 -0.081 0.000 2.310 189 R HA 0.234 4.556 4.340 -0.030 0.000 0.202 189 R C 0.789 177.055 176.300 -0.056 0.000 0.933 189 R CA 0.735 56.793 56.100 -0.069 0.000 1.054 189 R CB -1.001 29.255 30.300 -0.074 0.000 0.985 189 R HN 0.845 nan 8.270 nan 0.000 0.489 190 G N 0.099 108.858 108.800 -0.067 0.000 2.697 190 G HA2 -0.239 3.704 3.960 -0.030 0.000 0.686 190 G HA3 -0.239 3.704 3.960 -0.030 0.000 0.686 190 G C 0.369 175.207 174.900 -0.102 0.000 1.179 190 G CA -0.321 44.744 45.100 -0.058 0.000 0.765 190 G HN -0.022 nan 8.290 nan 0.000 0.649 191 K N 0.866 121.208 120.400 -0.096 0.000 2.057 191 K HA 0.007 4.309 4.320 -0.030 0.000 0.206 191 K C 2.678 179.215 176.600 -0.105 0.000 1.050 191 K CA 2.079 58.238 56.287 -0.213 0.000 0.935 191 K CB -0.433 32.051 32.500 -0.025 0.000 0.715 191 K HN 0.722 nan 8.250 nan 0.000 0.439 192 K N 0.284 120.718 120.400 0.057 0.000 2.001 192 K HA -0.175 4.127 4.320 -0.030 0.000 0.214 192 K C 2.184 178.850 176.600 0.110 0.000 1.050 192 K CA 2.013 58.381 56.287 0.135 0.000 0.934 192 K CB -0.390 32.170 32.500 0.100 0.000 0.718 192 K HN 0.132 nan 8.250 nan 0.000 0.443 193 L N 0.923 122.179 121.223 0.054 0.000 2.093 193 L HA -0.115 4.207 4.340 -0.030 0.000 0.208 193 L C 2.327 179.210 176.870 0.021 0.000 1.085 193 L CA 2.011 56.893 54.840 0.071 0.000 0.755 193 L CB -0.882 41.209 42.059 0.053 0.000 0.904 193 L HN 0.268 nan 8.230 nan 0.000 0.435 194 S N -0.951 114.698 115.700 -0.086 0.000 2.359 194 S HA -0.205 4.247 4.470 -0.030 0.000 0.224 194 S C 1.960 176.478 174.600 -0.136 0.000 1.035 194 S CA 1.645 59.739 58.200 -0.177 0.000 1.018 194 S CB -0.502 62.493 63.200 -0.341 0.000 0.876 194 S HN 0.470 nan 8.310 nan 0.000 0.448 195 F N 1.941 121.908 119.950 0.028 0.000 2.234 195 F HA 0.142 4.651 4.527 -0.029 0.000 0.299 195 F C 2.542 178.361 175.800 0.032 0.000 1.087 195 F CA 1.091 59.107 58.000 0.027 0.000 1.340 195 F CB -0.740 38.278 39.000 0.030 0.000 1.031 195 F HN 0.381 nan 8.300 nan 0.000 0.500 196 E N -0.003 120.332 120.200 0.225 0.000 2.106 196 E HA -0.159 4.173 4.350 -0.030 0.000 0.192 196 E C 1.846 178.500 176.600 0.090 0.000 0.984 196 E CA 1.729 58.237 56.400 0.180 0.000 0.806 196 E CB -0.052 29.769 29.700 0.202 0.000 0.750 196 E HN 0.315 nan 8.360 nan 0.000 0.458 197 T N 0.910 115.442 114.554 -0.037 0.000 2.701 197 T HA -0.084 4.248 4.350 -0.030 0.000 0.263 197 T C 1.970 176.611 174.700 -0.098 0.000 1.040 197 T CA 1.417 63.346 62.100 -0.286 0.000 1.147 197 T CB -0.392 68.333 68.868 -0.238 0.000 0.865 197 T HN 0.334 nan 8.240 nan 0.000 0.426 198 A N 1.735 124.554 122.820 -0.002 0.000 1.917 198 A HA -0.200 4.103 4.320 -0.030 0.000 0.219 198 A C 2.378 179.999 177.584 0.062 0.000 1.182 198 A CA 1.813 53.875 52.037 0.042 0.000 0.633 198 A CB -0.579 18.478 19.000 0.095 0.000 0.819 198 A HN 0.401 nan 8.150 nan 0.000 0.448 199 R N -2.351 118.209 120.500 0.100 0.000 2.092 199 R HA -0.052 4.270 4.340 -0.030 0.000 0.231 199 R C 1.976 178.357 176.300 0.135 0.000 1.119 199 R CA 1.491 57.655 56.100 0.108 0.000 0.970 199 R CB -0.370 30.003 30.300 0.123 0.000 0.864 199 R HN 0.626 nan 8.270 nan 0.000 0.440 200 F N 1.118 121.070 119.950 0.003 0.000 2.163 200 F HA -0.070 4.439 4.527 -0.030 0.000 0.297 200 F C 1.827 177.707 175.800 0.132 0.000 1.094 200 F CA 1.181 59.223 58.000 0.070 0.000 1.290 200 F CB -0.116 38.865 39.000 -0.031 0.000 1.017 200 F HN -0.121 nan 8.300 nan 0.000 0.483 201 I N 1.100 121.659 120.570 -0.019 0.000 2.194 201 I HA -0.370 3.782 4.170 -0.030 0.000 0.246 201 I C 2.760 178.807 176.117 -0.116 0.000 1.093 201 I CA 1.921 63.172 61.300 -0.081 0.000 1.355 201 I CB -1.069 36.916 38.000 -0.025 0.000 1.046 201 I HN 0.235 nan 8.210 nan 0.000 0.413 202 K N 0.795 121.160 120.400 -0.058 0.000 2.103 202 K HA -0.251 4.051 4.320 -0.030 0.000 0.207 202 K C 1.874 178.412 176.600 -0.104 0.000 1.048 202 K CA 1.941 58.190 56.287 -0.062 0.000 0.930 202 K CB -1.606 30.888 32.500 -0.010 0.000 0.716 202 K HN 0.490 nan 8.250 nan 0.000 0.444 203 F N 0.838 120.633 119.950 -0.258 0.000 2.113 203 F HA -0.002 4.507 4.527 -0.030 0.000 0.297 203 F C 2.017 177.572 175.800 -0.409 0.000 1.103 203 F CA 1.341 59.149 58.000 -0.320 0.000 1.248 203 F CB -0.118 38.684 39.000 -0.330 0.000 0.999 203 F HN 0.111 nan 8.300 nan 0.000 0.475 204 I N 0.138 120.223 120.570 -0.807 0.000 2.151 204 I HA -0.306 3.846 4.170 -0.030 0.000 0.243 204 I C 2.081 177.830 176.117 -0.613 0.000 1.080 204 I CA 1.447 62.280 61.300 -0.779 0.000 1.339 204 I CB -0.645 37.173 38.000 -0.303 0.000 1.039 204 I HN 0.041 nan 8.210 nan 0.000 0.409 205 V N 0.053 119.748 119.914 -0.365 0.000 3.646 205 V HA -0.065 4.037 4.120 -0.030 0.000 0.277 205 V C 1.696 177.641 176.094 -0.249 0.000 1.274 205 V CA 1.418 63.585 62.300 -0.222 0.000 1.164 205 V CB -0.177 31.569 31.823 -0.127 0.000 0.926 205 V HN 0.461 nan 8.190 nan 0.000 0.442 206 T N -1.085 113.238 114.554 -0.385 0.000 3.026 206 T HA 0.112 4.445 4.350 -0.030 0.000 0.245 206 T C 1.434 175.745 174.700 -0.648 0.000 1.004 206 T CA 0.243 62.129 62.100 -0.357 0.000 1.069 206 T CB 0.453 69.164 68.868 -0.262 0.000 1.005 206 T HN 0.471 nan 8.240 nan 0.000 0.472 207 E N -0.009 119.631 120.200 -0.933 0.000 2.514 207 E HA 0.237 4.569 4.350 -0.030 0.000 0.215 207 E C 1.074 177.095 176.600 -0.965 0.000 0.946 207 E CA 0.106 55.743 56.400 -1.272 0.000 1.038 207 E CB 0.683 29.706 29.700 -1.128 0.000 1.069 207 E HN 0.275 nan 8.360 nan 0.000 0.503 208 I N -0.517 119.445 120.570 -1.014 0.000 3.565 208 I HA 0.094 4.246 4.170 -0.030 0.000 0.287 208 I C 0.545 176.031 176.117 -1.053 0.000 1.193 208 I CA 0.810 61.397 61.300 -1.189 0.000 1.402 208 I CB 0.028 36.963 38.000 -1.775 0.000 1.284 208 I HN -0.059 nan 8.210 nan 0.000 0.454 209 F N 2.838 122.590 119.950 -0.331 0.000 2.523 209 F HA 0.393 4.902 4.527 -0.029 0.000 0.322 209 F C -2.336 173.357 175.800 -0.178 0.000 1.361 209 F CA -2.070 55.775 58.000 -0.258 0.000 1.151 209 F CB 0.395 39.108 39.000 -0.479 0.000 1.391 209 F HN -0.191 nan 8.300 nan 0.000 0.566 210 P HA 0.020 nan 4.420 nan 0.000 0.263 210 P C 1.028 178.370 177.300 0.069 0.000 1.175 210 P CA 1.327 64.445 63.100 0.030 0.000 0.761 210 P CB 0.720 32.493 31.700 0.121 0.000 0.794 211 G N 1.785 110.597 108.800 0.021 0.000 2.189 211 G HA2 -0.209 3.734 3.960 -0.030 0.000 0.267 211 G HA3 -0.209 3.734 3.960 -0.030 0.000 0.267 211 G C 0.691 175.588 174.900 -0.005 0.000 0.975 211 G CA 0.084 45.192 45.100 0.014 0.000 0.644 211 G HN 0.897 nan 8.290 nan 0.000 0.537 212 G N -0.934 107.857 108.800 -0.015 0.000 2.621 212 G HA2 0.638 4.580 3.960 -0.030 0.000 0.271 212 G HA3 0.638 4.580 3.960 -0.030 0.000 0.271 212 G C -0.071 174.773 174.900 -0.093 0.000 1.236 212 G CA 0.175 45.245 45.100 -0.049 0.000 0.958 212 G HN 0.829 nan 8.290 nan 0.000 0.512 213 R N -1.376 119.071 120.500 -0.088 0.000 2.563 213 R HA 0.270 4.592 4.340 -0.030 0.000 0.262 213 R C -1.063 175.284 176.300 0.078 0.000 1.128 213 R CA -0.561 55.490 56.100 -0.083 0.000 0.969 213 R CB 0.926 31.030 30.300 -0.325 0.000 1.251 213 R HN 0.415 nan 8.270 nan 0.000 0.442 214 L N 6.229 127.519 121.223 0.112 0.000 2.319 214 L HA 0.477 4.800 4.340 -0.030 0.000 0.280 214 L C -1.669 175.374 176.870 0.289 0.000 1.099 214 L CA -1.711 53.220 54.840 0.153 0.000 0.828 214 L CB 0.791 42.895 42.059 0.074 0.000 1.150 214 L HN 0.476 nan 8.230 nan 0.000 0.442 215 P HA 0.146 nan 4.420 nan 0.000 0.277 215 P C -0.596 176.768 177.300 0.106 0.000 1.271 215 P CA -0.511 62.750 63.100 0.268 0.000 0.795 215 P CB 1.033 32.932 31.700 0.333 0.000 1.101 216 S N -1.335 114.404 115.700 0.066 0.000 2.693 216 S HA 0.238 4.690 4.470 -0.030 0.000 0.276 216 S C 1.301 175.905 174.600 0.006 0.000 1.192 216 S CA -0.292 57.907 58.200 -0.002 0.000 0.994 216 S CB -0.158 63.074 63.200 0.052 0.000 1.012 216 S HN 0.436 nan 8.310 nan 0.000 0.550 217 T N 0.708 115.241 114.554 -0.035 0.000 2.788 217 T HA -0.104 4.228 4.350 -0.030 0.000 0.268 217 T C 1.631 176.334 174.700 0.004 0.000 1.044 217 T CA 1.656 63.740 62.100 -0.026 0.000 1.139 217 T CB -0.550 68.302 68.868 -0.026 0.000 0.867 217 T HN 0.824 nan 8.240 nan 0.000 0.454 218 E N 0.817 121.039 120.200 0.035 0.000 2.070 218 E HA -0.188 4.144 4.350 -0.030 0.000 0.197 218 E C 2.164 178.802 176.600 0.063 0.000 1.004 218 E CA 1.314 57.740 56.400 0.043 0.000 0.805 218 E CB -0.197 29.542 29.700 0.065 0.000 0.744 218 E HN 0.484 nan 8.360 nan 0.000 0.451 219 M N -0.324 119.347 119.600 0.117 0.000 2.117 219 M HA -0.194 4.268 4.480 -0.030 0.000 0.262 219 M C 2.455 178.907 176.300 0.254 0.000 1.065 219 M CA 1.515 56.961 55.300 0.244 0.000 1.114 219 M CB -0.218 32.557 32.600 0.292 0.000 1.361 219 M HN 0.236 nan 8.290 nan 0.000 0.408 220 M N -0.626 119.037 119.600 0.104 0.000 2.080 220 M HA -0.199 4.263 4.480 -0.030 0.000 0.260 220 M C 2.163 178.471 176.300 0.013 0.000 1.068 220 M CA 1.372 56.683 55.300 0.018 0.000 1.109 220 M CB -0.558 31.979 32.600 -0.105 0.000 1.342 220 M HN 0.129 nan 8.290 nan 0.000 0.405 221 V N 0.295 120.198 119.914 -0.018 0.000 2.270 221 V HA -0.229 3.874 4.120 -0.030 0.000 0.245 221 V C 2.088 178.151 176.094 -0.052 0.000 1.043 221 V CA 1.911 64.177 62.300 -0.058 0.000 1.014 221 V CB -0.703 31.079 31.823 -0.068 0.000 0.645 221 V HN 0.460 nan 8.190 nan 0.000 0.447 222 E N -0.938 119.234 120.200 -0.045 0.000 2.110 222 E HA -0.210 4.123 4.350 -0.030 0.000 0.193 222 E C 2.202 178.709 176.600 -0.154 0.000 0.988 222 E CA 1.235 57.580 56.400 -0.091 0.000 0.804 222 E CB -0.194 29.445 29.700 -0.102 0.000 0.745 222 E HN 0.677 nan 8.360 nan 0.000 0.458 223 H N -0.481 118.510 119.070 -0.132 0.000 2.423 223 H HA -0.042 4.497 4.556 -0.030 0.000 0.297 223 H C 2.245 177.269 175.328 -0.506 0.000 1.075 223 H CA 1.292 57.222 56.048 -0.196 0.000 1.342 223 H CB -0.142 29.619 29.762 -0.002 0.000 1.395 223 H HN 0.253 nan 8.280 nan 0.000 0.530 224 G N 0.817 109.223 108.800 -0.657 0.000 2.404 224 G HA2 -0.218 3.725 3.960 -0.030 0.000 0.215 224 G HA3 -0.218 3.725 3.960 -0.030 0.000 0.215 224 G C 1.595 176.577 174.900 0.137 0.000 1.174 224 G CA 0.478 45.379 45.100 -0.332 0.000 0.780 224 G HN 0.408 nan 8.290 nan 0.000 0.537 225 E N 0.132 120.359 120.200 0.046 0.000 2.085 225 E HA -0.146 4.186 4.350 -0.030 0.000 0.194 225 E C 2.343 178.931 176.600 -0.020 0.000 0.994 225 E CA 1.101 57.525 56.400 0.041 0.000 0.801 225 E CB -0.110 29.589 29.700 -0.002 0.000 0.743 225 E HN 0.458 nan 8.360 nan 0.000 0.453 226 K N 0.779 121.148 120.400 -0.052 0.000 2.097 226 K HA -0.123 4.180 4.320 -0.030 0.000 0.206 226 K C 1.978 178.513 176.600 -0.108 0.000 1.049 226 K CA 1.192 57.438 56.287 -0.068 0.000 0.933 226 K CB -0.077 32.389 32.500 -0.057 0.000 0.717 226 K HN 0.079 nan 8.250 nan 0.000 0.442 227 A N -0.164 122.601 122.820 -0.090 0.000 2.168 227 A HA 0.111 4.413 4.320 -0.030 0.000 0.215 227 A C 1.458 178.618 177.584 -0.707 0.000 1.152 227 A CA 1.254 53.139 52.037 -0.254 0.000 0.716 227 A CB -0.335 18.670 19.000 0.009 0.000 0.794 227 A HN 0.623 nan 8.150 nan 0.000 0.465 228 G N -2.683 105.859 108.800 -0.431 0.000 2.192 228 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.193 228 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.193 228 G C 0.046 174.920 174.900 -0.043 0.000 0.999 228 G CA -0.207 44.610 45.100 -0.472 0.000 0.659 228 G HN 0.296 nan 8.290 nan 0.000 0.503 229 F N 2.096 122.155 119.950 0.181 0.000 2.418 229 F HA 0.504 5.014 4.527 -0.029 0.000 0.341 229 F C 1.271 177.157 175.800 0.144 0.000 1.120 229 F CA 0.168 58.336 58.000 0.279 0.000 1.232 229 F CB 1.107 40.322 39.000 0.357 0.000 1.175 229 F HN -0.093 nan 8.300 nan 0.000 0.569 230 T N 2.913 117.672 114.554 0.342 0.000 2.832 230 T HA 0.403 4.735 4.350 -0.030 0.000 0.296 230 T C -0.421 174.339 174.700 0.099 0.000 0.968 230 T CA -0.439 61.761 62.100 0.167 0.000 1.107 230 T CB 0.728 69.666 68.868 0.116 0.000 0.916 230 T HN 0.263 nan 8.240 nan 0.000 0.517 231 V N 6.818 126.734 119.914 0.004 0.000 2.380 231 V HA 0.313 4.415 4.120 -0.030 0.000 0.286 231 V C -1.928 174.093 176.094 -0.120 0.000 1.015 231 V CA -1.718 60.500 62.300 -0.137 0.000 0.834 231 V CB 0.893 32.598 31.823 -0.196 0.000 1.009 231 V HN 0.739 nan 8.190 nan 0.000 0.428 232 P HA 0.135 nan 4.420 nan 0.000 0.274 232 P C -0.008 177.226 177.300 -0.110 0.000 1.264 232 P CA -0.474 62.569 63.100 -0.095 0.000 0.795 232 P CB 0.613 32.261 31.700 -0.087 0.000 1.064 233 E N 0.787 120.942 120.200 -0.075 0.000 2.351 233 E HA 0.082 4.415 4.350 -0.030 0.000 0.266 233 E C -1.843 174.709 176.600 -0.080 0.000 1.031 233 E CA -1.463 54.898 56.400 -0.065 0.000 0.911 233 E CB -0.322 29.357 29.700 -0.035 0.000 0.986 233 E HN 0.214 nan 8.360 nan 0.000 0.446 234 P HA -0.024 nan 4.420 nan 0.000 0.268 234 P C -0.935 176.333 177.300 -0.053 0.000 1.208 234 P CA -0.258 62.783 63.100 -0.099 0.000 0.777 234 P CB 0.401 32.044 31.700 -0.096 0.000 0.875 235 L N 1.777 122.964 121.223 -0.059 0.000 2.275 235 L HA 0.375 4.697 4.340 -0.030 0.000 0.288 235 L C 0.168 177.044 176.870 0.011 0.000 1.046 235 L CA -0.033 54.792 54.840 -0.024 0.000 0.805 235 L CB 0.967 42.991 42.059 -0.058 0.000 1.193 235 L HN 0.235 nan 8.230 nan 0.000 0.426 236 S N 4.755 120.492 115.700 0.062 0.000 2.499 236 S HA 0.381 4.833 4.470 -0.030 0.000 0.275 236 S C 0.625 175.326 174.600 0.168 0.000 1.257 236 S CA -0.461 57.807 58.200 0.114 0.000 1.050 236 S CB 0.216 63.494 63.200 0.129 0.000 0.937 236 S HN 0.704 nan 8.310 nan 0.000 0.490 237 L N 5.468 126.807 121.223 0.193 0.000 2.818 237 L HA 0.329 4.652 4.340 -0.030 0.000 0.243 237 L C 2.242 179.293 176.870 0.301 0.000 1.185 237 L CA -0.228 54.772 54.840 0.267 0.000 0.988 237 L CB -0.228 41.904 42.059 0.121 0.000 1.292 237 L HN 0.694 nan 8.230 nan 0.000 0.519 238 R N 2.136 122.813 120.500 0.295 0.000 2.112 238 R HA -0.179 4.143 4.340 -0.030 0.000 0.242 238 R C -0.568 175.833 176.300 0.169 0.000 1.137 238 R CA 2.243 58.542 56.100 0.333 0.000 0.944 238 R CB -0.990 29.516 30.300 0.343 0.000 0.857 238 R HN 0.216 nan 8.270 nan 0.000 0.435 239 P HA -0.127 nan 4.420 nan 0.000 0.219 239 P C 0.598 177.805 177.300 -0.156 0.000 1.150 239 P CA 1.420 64.468 63.100 -0.087 0.000 0.814 239 P CB -0.295 31.294 31.700 -0.185 0.000 0.787 240 H N -1.880 117.242 119.070 0.087 0.000 2.387 240 H HA -0.122 4.417 4.556 -0.029 0.000 0.299 240 H C 1.958 177.313 175.328 0.045 0.000 1.090 240 H CA 1.169 57.299 56.048 0.137 0.000 1.332 240 H CB -0.806 29.072 29.762 0.194 0.000 1.386 240 H HN 0.132 nan 8.280 nan 0.000 0.516 241 Y N 1.151 121.407 120.300 -0.073 0.000 2.263 241 Y HA -0.087 4.447 4.550 -0.028 0.000 0.292 241 Y C 2.545 178.189 175.900 -0.425 0.000 1.130 241 Y CA 0.139 58.011 58.100 -0.380 0.000 1.179 241 Y CB -0.519 37.433 38.460 -0.847 0.000 0.998 241 Y HN 0.031 nan 8.280 nan 0.000 0.532 242 I N -0.037 120.455 120.570 -0.131 0.000 2.091 242 I HA -0.431 3.721 4.170 -0.030 0.000 0.239 242 I C 2.366 178.413 176.117 -0.118 0.000 1.061 242 I CA 1.840 63.075 61.300 -0.108 0.000 1.317 242 I CB -0.405 37.563 38.000 -0.052 0.000 1.031 242 I HN 0.089 nan 8.210 nan 0.000 0.401 243 K N 0.200 120.499 120.400 -0.169 0.000 2.020 243 K HA -0.194 4.108 4.320 -0.030 0.000 0.212 243 K C 2.088 178.560 176.600 -0.212 0.000 1.050 243 K CA 2.234 58.331 56.287 -0.317 0.000 0.929 243 K CB -0.729 31.337 32.500 -0.724 0.000 0.714 243 K HN 0.375 nan 8.250 nan 0.000 0.443 244 T N 2.333 116.847 114.554 -0.066 0.000 2.635 244 T HA -0.158 4.174 4.350 -0.030 0.000 0.267 244 T C 1.983 176.457 174.700 -0.377 0.000 1.040 244 T CA 1.397 63.361 62.100 -0.227 0.000 1.156 244 T CB -0.315 68.292 68.868 -0.435 0.000 0.863 244 T HN 0.118 nan 8.240 nan 0.000 0.430 245 L N 0.363 121.490 121.223 -0.161 0.000 2.141 245 L HA -0.014 4.308 4.340 -0.030 0.000 0.209 245 L C 2.772 179.690 176.870 0.080 0.000 1.094 245 L CA 0.847 55.704 54.840 0.028 0.000 0.763 245 L CB -0.351 41.701 42.059 -0.011 0.000 0.908 245 L HN 0.092 nan 8.230 nan 0.000 0.437 246 R N 1.139 121.637 120.500 -0.002 0.000 2.062 246 R HA -0.099 4.223 4.340 -0.030 0.000 0.231 246 R C 2.052 178.389 176.300 0.061 0.000 1.136 246 R CA 1.744 57.850 56.100 0.010 0.000 0.948 246 R CB -0.716 29.554 30.300 -0.049 0.000 0.845 246 R HN 0.228 nan 8.270 nan 0.000 0.430 247 I N -0.590 120.009 120.570 0.047 0.000 2.179 247 I HA -0.297 3.855 4.170 -0.030 0.000 0.242 247 I C 1.939 178.234 176.117 0.298 0.000 1.088 247 I CA 1.169 62.546 61.300 0.129 0.000 1.357 247 I CB -0.494 37.578 38.000 0.120 0.000 1.051 247 I HN 0.216 nan 8.210 nan 0.000 0.409 248 W N 1.367 122.792 121.300 0.208 0.000 2.317 248 W HA -0.140 4.502 4.660 -0.030 0.000 0.318 248 W C 2.656 179.234 176.519 0.099 0.000 1.227 248 W CA 1.482 58.986 57.345 0.265 0.000 1.269 248 W CB -1.691 27.976 29.460 0.346 0.000 1.155 248 W HN 0.162 nan 8.180 nan 0.000 0.484 249 G N 0.035 109.003 108.800 0.280 0.000 2.453 249 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.215 249 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.215 249 G C 1.244 176.215 174.900 0.118 0.000 1.201 249 G CA 1.464 46.638 45.100 0.124 0.000 0.784 249 G HN 0.125 nan 8.290 nan 0.000 0.545 250 D N 0.241 120.714 120.400 0.122 0.000 2.133 250 D HA -0.103 4.519 4.640 -0.030 0.000 0.195 250 D C 2.736 179.112 176.300 0.127 0.000 0.997 250 D CA 1.674 55.737 54.000 0.105 0.000 0.840 250 D CB -0.682 40.169 40.800 0.085 0.000 0.947 250 D HN 0.271 nan 8.370 nan 0.000 0.452 251 T N 1.006 115.662 114.554 0.170 0.000 2.737 251 T HA -0.128 4.205 4.350 -0.030 0.000 0.265 251 T C 1.915 176.713 174.700 0.164 0.000 1.038 251 T CA 0.520 62.725 62.100 0.176 0.000 1.144 251 T CB -0.381 68.628 68.868 0.236 0.000 0.866 251 T HN 0.033 nan 8.240 nan 0.000 0.434 252 L N 1.396 122.721 121.223 0.170 0.000 2.042 252 L HA -0.109 4.213 4.340 -0.030 0.000 0.210 252 L C 2.574 179.583 176.870 0.232 0.000 1.076 252 L CA 1.913 56.832 54.840 0.131 0.000 0.749 252 L CB -0.879 41.162 42.059 -0.030 0.000 0.893 252 L HN 0.273 nan 8.230 nan 0.000 0.432 253 Q N -0.941 118.989 119.800 0.217 0.000 2.124 253 Q HA -0.200 4.122 4.340 -0.030 0.000 0.202 253 Q C 2.264 178.370 176.000 0.177 0.000 0.977 253 Q CA 2.166 58.135 55.803 0.277 0.000 0.850 253 Q CB -0.210 28.639 28.738 0.184 0.000 0.901 253 Q HN 0.722 nan 8.270 nan 0.000 0.429 254 S N -0.163 115.611 115.700 0.123 0.000 2.402 254 S HA -0.050 4.402 4.470 -0.030 0.000 0.229 254 S C 1.167 175.801 174.600 0.057 0.000 1.021 254 S CA 0.999 59.245 58.200 0.077 0.000 0.974 254 S CB -0.150 63.093 63.200 0.070 0.000 0.800 254 S HN 0.394 nan 8.310 nan 0.000 0.484 255 N N 1.516 120.259 118.700 0.071 0.000 2.327 255 N HA 0.212 4.935 4.740 -0.030 0.000 0.231 255 N C 0.998 176.521 175.510 0.021 0.000 1.130 255 N CA 0.030 53.100 53.050 0.034 0.000 0.845 255 N CB 0.211 38.708 38.487 0.018 0.000 1.073 255 N HN 0.633 nan 8.380 nan 0.000 0.496 256 K N 0.919 121.318 120.400 -0.002 0.000 2.020 256 K HA -0.178 4.124 4.320 -0.030 0.000 0.212 256 K C 0.468 176.921 176.600 -0.245 0.000 1.050 256 K CA 1.652 57.806 56.287 -0.221 0.000 0.929 256 K CB 0.204 32.471 32.500 -0.388 0.000 0.714 256 K HN -0.005 nan 8.250 nan 0.000 0.443 257 D N 0.149 120.462 120.400 -0.144 0.000 2.117 257 D HA -0.117 4.505 4.640 -0.030 0.000 0.198 257 D C 2.070 178.340 176.300 -0.050 0.000 0.982 257 D CA 1.130 55.069 54.000 -0.101 0.000 0.828 257 D CB -0.176 40.583 40.800 -0.067 0.000 0.967 257 D HN 0.157 nan 8.370 nan 0.000 0.464 258 K N 0.987 121.368 120.400 -0.031 0.000 2.063 258 K HA -0.039 4.263 4.320 -0.030 0.000 0.208 258 K C 2.394 179.006 176.600 0.021 0.000 1.048 258 K CA 0.982 57.263 56.287 -0.010 0.000 0.928 258 K CB -1.056 31.434 32.500 -0.017 0.000 0.713 258 K HN 0.338 nan 8.250 nan 0.000 0.442 259 A N 1.200 124.045 122.820 0.041 0.000 1.865 259 A HA -0.092 4.210 4.320 -0.030 0.000 0.217 259 A C 2.359 180.079 177.584 0.226 0.000 1.191 259 A CA 1.918 54.063 52.037 0.181 0.000 0.623 259 A CB -0.648 18.530 19.000 0.297 0.000 0.826 259 A HN 0.414 nan 8.150 nan 0.000 0.444 260 I N -0.219 120.409 120.570 0.098 0.000 2.226 260 I HA -0.246 3.907 4.170 -0.030 0.000 0.245 260 I C 3.064 179.208 176.117 0.046 0.000 1.100 260 I CA 1.604 62.942 61.300 0.064 0.000 1.374 260 I CB -0.743 37.235 38.000 -0.037 0.000 1.057 260 I HN 0.557 nan 8.210 nan 0.000 0.413 261 E N 0.602 120.817 120.200 0.025 0.000 2.097 261 E HA -0.185 4.147 4.350 -0.030 0.000 0.196 261 E C 2.120 178.734 176.600 0.024 0.000 1.000 261 E CA 2.141 58.550 56.400 0.015 0.000 0.804 261 E CB -1.060 28.643 29.700 0.005 0.000 0.740 261 E HN 0.404 nan 8.360 nan 0.000 0.454 262 V N 0.709 120.650 119.914 0.046 0.000 3.235 262 V HA 0.020 4.122 4.120 -0.030 0.000 0.259 262 V C 2.096 178.207 176.094 0.028 0.000 1.133 262 V CA 1.802 64.126 62.300 0.040 0.000 1.128 262 V CB 0.014 31.871 31.823 0.056 0.000 0.757 262 V HN 0.833 nan 8.190 nan 0.000 0.469 263 T N -2.443 112.133 114.554 0.037 0.000 2.639 263 T HA 0.486 4.818 4.350 -0.030 0.000 0.156 263 T C 0.397 175.088 174.700 -0.015 0.000 0.817 263 T CA 0.544 62.623 62.100 -0.035 0.000 0.914 263 T CB 1.070 69.839 68.868 -0.164 0.000 2.461 263 T HN 0.541 nan 8.240 nan 0.000 0.367 264 S N -0.781 114.924 115.700 0.009 0.000 2.636 264 S HA 0.672 5.124 4.470 -0.030 0.000 0.268 264 S C 0.979 175.640 174.600 0.101 0.000 1.159 264 S CA 0.163 58.386 58.200 0.039 0.000 0.815 264 S CB 0.732 63.944 63.200 0.020 0.000 1.130 264 S HN 0.852 nan 8.310 nan 0.000 0.471 265 E N 0.511 120.768 120.200 0.095 0.000 2.110 265 E HA -0.081 4.251 4.350 -0.030 0.000 0.193 265 E C 1.632 178.350 176.600 0.197 0.000 0.988 265 E CA 1.967 58.454 56.400 0.145 0.000 0.804 265 E CB -1.056 28.696 29.700 0.088 0.000 0.745 265 E HN 0.748 nan 8.360 nan 0.000 0.458 266 E N 0.075 120.352 120.200 0.130 0.000 2.013 266 E HA -0.143 4.189 4.350 -0.030 0.000 0.202 266 E C 2.137 178.820 176.600 0.138 0.000 1.018 266 E CA 1.664 58.138 56.400 0.123 0.000 0.834 266 E CB -0.562 29.193 29.700 0.092 0.000 0.770 266 E HN 0.307 nan 8.360 nan 0.000 0.459 267 V N 0.397 120.361 119.914 0.084 0.000 2.392 267 V HA -0.281 3.821 4.120 -0.030 0.000 0.249 267 V C 2.103 178.279 176.094 0.137 0.000 1.059 267 V CA 2.174 64.487 62.300 0.021 0.000 1.051 267 V CB -0.720 30.971 31.823 -0.220 0.000 0.658 267 V HN 0.425 nan 8.190 nan 0.000 0.455 268 Y N 1.684 122.067 120.300 0.138 0.000 2.081 268 Y HA -0.319 4.213 4.550 -0.030 0.000 0.280 268 Y C 2.352 178.419 175.900 0.279 0.000 1.163 268 Y CA 2.377 60.670 58.100 0.322 0.000 1.135 268 Y CB -0.666 37.940 38.460 0.243 0.000 0.970 268 Y HN 0.355 nan 8.280 nan 0.000 0.498 269 N N -0.261 118.552 118.700 0.188 0.000 2.149 269 N HA -0.241 4.482 4.740 -0.030 0.000 0.188 269 N C 2.050 177.589 175.510 0.049 0.000 1.019 269 N CA 1.016 54.109 53.050 0.072 0.000 0.857 269 N CB -0.285 38.294 38.487 0.154 0.000 0.997 269 N HN 0.357 nan 8.380 nan 0.000 0.426 270 R N 0.302 120.868 120.500 0.110 0.000 2.083 270 R HA -0.174 4.149 4.340 -0.030 0.000 0.237 270 R C 1.482 177.832 176.300 0.083 0.000 1.137 270 R CA 1.527 57.688 56.100 0.101 0.000 0.951 270 R CB -0.246 30.078 30.300 0.041 0.000 0.851 270 R HN 0.318 nan 8.270 nan 0.000 0.434 271 Y N -0.192 120.186 120.300 0.130 0.000 2.337 271 Y HA -0.055 4.477 4.550 -0.030 0.000 0.293 271 Y C 2.420 178.381 175.900 0.101 0.000 1.123 271 Y CA 0.878 59.089 58.100 0.185 0.000 1.201 271 Y CB 0.053 38.664 38.460 0.253 0.000 1.011 271 Y HN 0.028 nan 8.280 nan 0.000 0.545 272 M N 0.274 119.891 119.600 0.029 0.000 2.117 272 M HA -0.240 4.223 4.480 -0.030 0.000 0.262 272 M C 2.195 178.522 176.300 0.044 0.000 1.065 272 M CA 1.591 56.849 55.300 -0.070 0.000 1.114 272 M CB -1.039 31.389 32.600 -0.287 0.000 1.361 272 M HN 0.206 nan 8.290 nan 0.000 0.408 273 K N -0.235 120.209 120.400 0.072 0.000 2.020 273 K HA -0.251 4.051 4.320 -0.030 0.000 0.212 273 K C 2.164 178.961 176.600 0.328 0.000 1.050 273 K CA 1.813 58.159 56.287 0.099 0.000 0.929 273 K CB -0.509 31.962 32.500 -0.047 0.000 0.714 273 K HN 0.282 nan 8.250 nan 0.000 0.443 274 Y N 1.275 121.783 120.300 0.345 0.000 2.097 274 Y HA -0.259 4.272 4.550 -0.030 0.000 0.282 274 Y C 1.815 177.970 175.900 0.425 0.000 1.152 274 Y CA 1.911 60.303 58.100 0.486 0.000 1.136 274 Y CB -0.143 38.423 38.460 0.177 0.000 0.975 274 Y HN 0.035 nan 8.280 nan 0.000 0.498 275 L N -0.311 121.002 121.223 0.150 0.000 2.023 275 L HA -0.189 4.133 4.340 -0.030 0.000 0.205 275 L C 2.677 179.560 176.870 0.023 0.000 1.073 275 L CA 0.983 55.846 54.840 0.038 0.000 0.745 275 L CB -0.602 41.538 42.059 0.135 0.000 0.900 275 L HN 0.094 nan 8.230 nan 0.000 0.435 276 R N 0.559 121.077 120.500 0.030 0.000 2.083 276 R HA -0.107 4.215 4.340 -0.030 0.000 0.237 276 R C 2.277 178.535 176.300 -0.070 0.000 1.137 276 R CA 1.533 57.621 56.100 -0.019 0.000 0.951 276 R CB -1.631 28.643 30.300 -0.042 0.000 0.851 276 R HN 0.446 nan 8.270 nan 0.000 0.434 277 G N 0.540 109.294 108.800 -0.076 0.000 2.433 277 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.216 277 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.216 277 G C 1.760 176.484 174.900 -0.293 0.000 1.186 277 G CA 1.045 45.910 45.100 -0.392 0.000 0.779 277 G HN 0.341 nan 8.290 nan 0.000 0.543 278 C N 0.073 119.410 119.300 0.061 0.000 2.413 278 C HA -0.044 4.398 4.460 -0.030 0.000 0.276 278 C C 2.675 177.843 174.990 0.296 0.000 1.236 278 C CA 1.172 60.338 59.018 0.247 0.000 1.735 278 C CB -0.823 26.975 27.740 0.096 0.000 2.031 278 C HN 0.659 nan 8.230 nan 0.000 0.474 279 E N -0.181 120.085 120.200 0.109 0.000 2.097 279 E HA -0.307 4.025 4.350 -0.030 0.000 0.196 279 E C 1.931 178.571 176.600 0.066 0.000 1.000 279 E CA 1.896 58.344 56.400 0.081 0.000 0.804 279 E CB -0.276 29.433 29.700 0.014 0.000 0.740 279 E HN 0.837 nan 8.360 nan 0.000 0.454 280 H N -0.795 118.182 119.070 -0.155 0.000 2.321 280 H HA -0.154 4.384 4.556 -0.030 0.000 0.300 280 H C 1.641 176.792 175.328 -0.295 0.000 1.087 280 H CA 2.261 58.126 56.048 -0.305 0.000 1.319 280 H CB -0.504 28.936 29.762 -0.536 0.000 1.379 280 H HN 0.256 nan 8.280 nan 0.000 0.501 281 Y N -1.211 118.921 120.300 -0.281 0.000 2.373 281 Y HA -0.094 4.439 4.550 -0.030 0.000 0.293 281 Y C 2.069 177.840 175.900 -0.215 0.000 1.129 281 Y CA 0.606 58.511 58.100 -0.324 0.000 1.226 281 Y CB -0.236 38.062 38.460 -0.271 0.000 1.000 281 Y HN 0.169 nan 8.280 nan 0.000 0.549 282 F N -0.065 119.893 119.950 0.013 0.000 2.075 282 F HA -0.242 4.267 4.527 -0.029 0.000 0.297 282 F C 2.435 178.225 175.800 -0.018 0.000 1.113 282 F CA 1.867 59.879 58.000 0.020 0.000 1.218 282 F CB -0.970 38.038 39.000 0.013 0.000 0.984 282 F HN -0.117 nan 8.300 nan 0.000 0.472 283 T N -1.151 113.467 114.554 0.107 0.000 2.759 283 T HA -0.238 4.094 4.350 -0.030 0.000 0.269 283 T C 1.220 175.895 174.700 -0.041 0.000 1.042 283 T CA 1.820 63.929 62.100 0.015 0.000 1.140 283 T CB -0.457 68.397 68.868 -0.025 0.000 0.864 283 T HN 0.132 nan 8.240 nan 0.000 0.455 284 D N 0.504 120.828 120.400 -0.128 0.000 2.363 284 D HA 0.046 4.668 4.640 -0.030 0.000 0.226 284 D C 0.474 176.749 176.300 -0.041 0.000 1.020 284 D CA 0.120 54.044 54.000 -0.127 0.000 0.892 284 D CB -0.113 40.534 40.800 -0.256 0.000 0.900 284 D HN 0.434 nan 8.370 nan 0.000 0.531 285 E N -1.111 119.094 120.200 0.009 0.000 2.476 285 E HA -0.238 4.095 4.350 -0.030 0.000 0.251 285 E C 0.375 177.019 176.600 0.073 0.000 1.130 285 E CA 0.082 56.515 56.400 0.054 0.000 0.736 285 E CB -0.687 29.026 29.700 0.022 0.000 1.298 285 E HN 0.321 nan 8.360 nan 0.000 0.400 286 M N -0.552 119.088 119.600 0.067 0.000 2.382 286 M HA 0.276 4.738 4.480 -0.030 0.000 0.247 286 M C 0.469 176.823 176.300 0.091 0.000 1.104 286 M CA 0.617 55.983 55.300 0.109 0.000 1.030 286 M CB 0.170 32.815 32.600 0.075 0.000 1.424 286 M HN 0.143 nan 8.290 nan 0.000 0.486 287 L N -1.136 120.025 121.223 -0.104 0.000 2.359 287 L HA 0.572 4.894 4.340 -0.030 0.000 0.256 287 L C -0.881 175.729 176.870 -0.434 0.000 1.026 287 L CA -0.754 53.826 54.840 -0.433 0.000 0.828 287 L CB 2.569 44.097 42.059 -0.886 0.000 1.406 287 L HN -0.127 nan 8.230 nan 0.000 0.413 288 D N -0.647 119.540 120.400 -0.354 0.000 2.652 288 D HA 0.522 5.144 4.640 -0.030 0.000 0.285 288 D C -1.899 174.573 176.300 0.288 0.000 1.173 288 D CA -0.170 53.861 54.000 0.050 0.000 0.981 288 D CB 2.635 43.444 40.800 0.016 0.000 1.440 288 D HN 0.514 nan 8.370 nan 0.000 0.485 289 C N 1.040 120.581 119.300 0.402 0.000 2.516 289 C HA 0.794 5.237 4.460 -0.030 0.000 0.338 289 C C -1.171 173.920 174.990 0.169 0.000 1.132 289 C CA -0.224 59.005 59.018 0.351 0.000 1.310 289 C CB 0.084 28.145 27.740 0.535 0.000 1.898 289 C HN 0.426 nan 8.230 nan 0.000 0.452 290 S N 4.986 120.729 115.700 0.072 0.000 2.473 290 S HA 0.587 5.039 4.470 -0.030 0.000 0.307 290 S C -0.814 173.757 174.600 -0.048 0.000 1.094 290 S CA -0.418 57.782 58.200 0.001 0.000 1.070 290 S CB 1.489 64.666 63.200 -0.037 0.000 1.019 290 S HN 0.807 nan 8.310 nan 0.000 0.480 291 L N 4.802 125.983 121.223 -0.072 0.000 2.264 291 L HA 0.558 4.880 4.340 -0.030 0.000 0.287 291 L C -1.326 175.460 176.870 -0.141 0.000 1.039 291 L CA -0.481 54.293 54.840 -0.111 0.000 0.829 291 L CB 0.451 42.426 42.059 -0.139 0.000 1.211 291 L HN 0.388 nan 8.230 nan 0.000 0.427 292 V N 3.343 123.156 119.914 -0.167 0.000 2.435 292 V HA 0.434 4.536 4.120 -0.030 0.000 0.290 292 V C 0.282 176.150 176.094 -0.376 0.000 1.030 292 V CA -0.460 61.656 62.300 -0.308 0.000 0.881 292 V CB 1.849 33.447 31.823 -0.374 0.000 0.983 292 V HN 0.685 nan 8.190 nan 0.000 0.445 293 T N 4.524 118.801 114.554 -0.461 0.000 2.829 293 T HA 0.630 4.963 4.350 -0.030 0.000 0.282 293 T C -1.081 173.276 174.700 -0.572 0.000 0.990 293 T CA -0.110 61.781 62.100 -0.348 0.000 1.028 293 T CB 0.629 69.376 68.868 -0.200 0.000 0.951 293 T HN 0.466 nan 8.240 nan 0.000 0.460 294 Y N 2.436 122.610 120.300 -0.210 0.000 2.326 294 Y HA 0.523 5.055 4.550 -0.030 0.000 0.331 294 Y C -0.258 175.574 175.900 -0.115 0.000 0.962 294 Y CA -1.071 56.838 58.100 -0.319 0.000 1.167 294 Y CB 0.952 38.856 38.460 -0.926 0.000 1.148 294 Y HN 0.373 nan 8.280 nan 0.000 0.463 295 L N 4.347 125.705 121.223 0.226 0.000 2.305 295 L HA 0.510 4.832 4.340 -0.030 0.000 0.284 295 L C -0.067 177.048 176.870 0.408 0.000 1.013 295 L CA -0.952 54.036 54.840 0.247 0.000 0.819 295 L CB 1.317 43.446 42.059 0.116 0.000 1.227 295 L HN 0.520 nan 8.230 nan 0.000 0.417 296 K N 3.125 123.716 120.400 0.318 0.000 2.276 296 K HA 0.113 4.415 4.320 -0.030 0.000 0.259 296 K C -1.490 175.164 176.600 0.090 0.000 1.001 296 K CA -1.360 54.996 56.287 0.115 0.000 0.927 296 K CB 0.707 33.086 32.500 -0.203 0.000 0.969 296 K HN 0.244 nan 8.250 nan 0.000 0.490 297 P HA -0.189 nan 4.420 nan 0.000 0.216 297 P C 0.864 178.186 177.300 0.037 0.000 1.154 297 P CA 1.361 64.506 63.100 0.075 0.000 0.865 297 P CB 0.111 31.861 31.700 0.082 0.000 0.789 298 G N -1.380 107.425 108.800 0.007 0.000 3.088 298 G HA2 0.267 4.209 3.960 -0.030 0.000 0.212 298 G HA3 0.267 4.209 3.960 -0.030 0.000 0.212 298 G C 0.450 175.350 174.900 0.001 0.000 1.173 298 G CA 0.191 45.291 45.100 -0.001 0.000 0.779 298 G HN 0.424 nan 8.290 nan 0.000 0.540 299 A N 0.394 123.222 122.820 0.014 0.000 2.520 299 A HA 0.596 4.898 4.320 -0.030 0.000 0.235 299 A C 1.105 178.696 177.584 0.011 0.000 1.065 299 A CA 0.300 52.346 52.037 0.015 0.000 0.764 299 A CB 0.139 19.160 19.000 0.034 0.000 1.002 299 A HN 1.070 nan 8.150 nan 0.000 0.502 300 A N 1.577 124.401 122.820 0.006 0.000 2.507 300 A HA 0.509 4.811 4.320 -0.030 0.000 0.235 300 A C 1.150 178.738 177.584 0.007 0.000 1.070 300 A CA 0.237 52.278 52.037 0.005 0.000 0.768 300 A CB -0.502 18.500 19.000 0.003 0.000 1.011 300 A HN 2.329 nan 8.150 nan 0.000 0.502 301 A N 0.000 122.824 122.820 0.007 0.000 2.254 301 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 301 A CA 0.000 52.041 52.037 0.007 0.000 0.836 301 A CB 0.000 19.004 19.000 0.007 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486