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 2fk8_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 0.000 176.188 176.117 0.119 0.000 1.063 21 I CA 0.000 61.328 61.300 0.047 0.000 1.566 21 I CB 0.000 38.020 38.000 0.034 0.000 1.214 22 Q N 1.513 121.400 119.800 0.144 0.000 2.291 22 Q HA 0.059 4.379 4.340 -0.033 0.000 0.206 22 Q C 2.317 178.442 176.000 0.209 0.000 0.976 22 Q CA 1.550 57.486 55.803 0.221 0.000 0.875 22 Q CB -0.042 28.777 28.738 0.135 0.000 0.927 22 Q HN 1.041 nan 8.270 nan 0.000 0.450 23 A N 0.652 123.543 122.820 0.119 0.000 2.066 23 A HA -0.192 4.108 4.320 -0.033 0.000 0.218 23 A C 1.698 179.299 177.584 0.028 0.000 1.157 23 A CA 1.319 53.401 52.037 0.076 0.000 0.670 23 A CB -0.665 18.360 19.000 0.042 0.000 0.804 23 A HN 0.455 nan 8.150 nan 0.000 0.453 24 H N -1.889 117.107 119.070 -0.123 0.000 2.489 24 H HA -0.165 4.372 4.556 -0.033 0.000 0.295 24 H C 0.804 175.912 175.328 -0.367 0.000 1.082 24 H CA 1.927 57.787 56.048 -0.314 0.000 1.295 24 H CB -0.219 29.220 29.762 -0.539 0.000 1.380 24 H HN 0.629 nan 8.280 nan 0.000 0.548 25 Y N 0.153 120.488 120.300 0.059 0.000 2.524 25 Y HA 0.138 4.668 4.550 -0.033 0.000 0.266 25 Y C 0.153 176.063 175.900 0.017 0.000 1.180 25 Y CA -0.800 57.316 58.100 0.026 0.000 1.244 25 Y CB 0.419 38.904 38.460 0.042 0.000 1.125 25 Y HN 0.148 nan 8.280 nan 0.000 0.524 26 D N 1.771 122.228 120.400 0.094 0.000 2.389 26 D HA 0.212 4.832 4.640 -0.033 0.000 0.247 26 D C 0.006 176.305 176.300 -0.000 0.000 1.128 26 D CA 0.388 54.441 54.000 0.089 0.000 0.884 26 D CB 1.962 42.798 40.800 0.059 0.000 1.194 26 D HN 0.073 nan 8.370 nan 0.000 0.441 27 V N -0.774 119.144 119.914 0.006 0.000 2.823 27 V HA 0.618 4.718 4.120 -0.033 0.000 0.312 27 V C 0.154 176.167 176.094 -0.135 0.000 1.072 27 V CA -1.003 61.170 62.300 -0.212 0.000 0.937 27 V CB 1.788 33.259 31.823 -0.586 0.000 1.013 27 V HN 0.552 nan 8.190 nan 0.000 0.430 28 S N 1.423 117.030 115.700 -0.154 0.000 2.593 28 S HA 0.219 4.669 4.470 -0.033 0.000 0.269 28 S C 0.489 175.083 174.600 -0.010 0.000 1.334 28 S CA 0.172 58.356 58.200 -0.027 0.000 1.015 28 S CB 0.898 64.079 63.200 -0.031 0.000 0.912 28 S HN 0.828 nan 8.310 nan 0.000 0.541 29 D N 0.920 121.398 120.400 0.131 0.000 2.263 29 D HA -0.055 4.565 4.640 -0.033 0.000 0.208 29 D C 1.185 177.452 176.300 -0.056 0.000 0.971 29 D CA 0.969 55.045 54.000 0.127 0.000 0.867 29 D CB -0.384 40.515 40.800 0.164 0.000 0.929 29 D HN 0.593 nan 8.370 nan 0.000 0.492 30 D N -0.258 120.114 120.400 -0.047 0.000 2.116 30 D HA -0.195 4.425 4.640 -0.033 0.000 0.193 30 D C 1.725 177.960 176.300 -0.108 0.000 0.998 30 D CA 0.680 54.639 54.000 -0.069 0.000 0.836 30 D CB -0.447 40.337 40.800 -0.028 0.000 0.951 30 D HN 0.245 nan 8.370 nan 0.000 0.449 31 F N -0.084 119.687 119.950 -0.298 0.000 2.146 31 F HA -0.080 4.427 4.527 -0.033 0.000 0.298 31 F C 2.088 177.629 175.800 -0.432 0.000 1.096 31 F CA 1.139 58.922 58.000 -0.363 0.000 1.275 31 F CB -0.396 38.305 39.000 -0.498 0.000 1.008 31 F HN -0.105 nan 8.300 nan 0.000 0.480 32 F N 0.241 119.976 119.950 -0.360 0.000 2.216 32 F HA -0.128 4.379 4.527 -0.033 0.000 0.300 32 F C 2.504 177.697 175.800 -1.012 0.000 1.085 32 F CA 0.593 58.053 58.000 -0.899 0.000 1.326 32 F CB -0.793 37.670 39.000 -0.894 0.000 1.027 32 F HN 0.061 nan 8.300 nan 0.000 0.497 33 A N -0.045 122.491 122.820 -0.472 0.000 2.172 33 A HA -0.064 4.236 4.320 -0.033 0.000 0.216 33 A C 1.955 179.337 177.584 -0.336 0.000 1.154 33 A CA 0.973 52.772 52.037 -0.398 0.000 0.701 33 A CB -0.822 18.015 19.000 -0.271 0.000 0.789 33 A HN 0.462 nan 8.150 nan 0.000 0.465 34 L N -1.529 119.467 121.223 -0.378 0.000 2.558 34 L HA 0.097 4.417 4.340 -0.033 0.000 0.225 34 L C 1.750 178.545 176.870 -0.126 0.000 1.128 34 L CA 0.488 55.180 54.840 -0.247 0.000 0.868 34 L CB -0.083 41.803 42.059 -0.289 0.000 1.006 34 L HN 0.727 nan 8.230 nan 0.000 0.454 35 F N -2.762 117.025 119.950 -0.273 0.000 2.784 35 F HA 0.336 4.843 4.527 -0.033 0.000 0.316 35 F C 0.895 176.616 175.800 -0.131 0.000 1.026 35 F CA -0.727 57.176 58.000 -0.162 0.000 1.188 35 F CB -0.064 38.841 39.000 -0.158 0.000 0.999 35 F HN -0.191 nan 8.300 nan 0.000 0.605 36 Q N 3.337 122.752 119.800 -0.642 0.000 2.368 36 Q HA 0.147 4.467 4.340 -0.033 0.000 0.237 36 Q C -0.048 175.887 176.000 -0.107 0.000 0.987 36 Q CA -0.473 55.092 55.803 -0.397 0.000 0.896 36 Q CB 0.853 29.183 28.738 -0.679 0.000 1.241 36 Q HN 0.409 nan 8.270 nan 0.000 0.485 37 D N 1.293 121.726 120.400 0.054 0.000 2.384 37 D HA 0.006 4.626 4.640 -0.033 0.000 0.244 37 D C -1.917 174.350 176.300 -0.056 0.000 1.251 37 D CA -1.389 52.633 54.000 0.037 0.000 0.961 37 D CB 0.387 41.234 40.800 0.079 0.000 1.116 37 D HN 0.199 nan 8.370 nan 0.000 0.484 38 P HA -0.077 nan 4.420 nan 0.000 0.225 38 P C 1.343 178.603 177.300 -0.067 0.000 1.148 38 P CA 1.556 64.623 63.100 -0.054 0.000 0.779 38 P CB -0.180 31.515 31.700 -0.008 0.000 0.780 39 T N -3.650 110.854 114.554 -0.084 0.000 3.072 39 T HA -0.063 4.267 4.350 -0.033 0.000 0.266 39 T C 0.974 175.620 174.700 -0.090 0.000 1.127 39 T CA 0.036 62.072 62.100 -0.107 0.000 1.107 39 T CB -0.781 67.926 68.868 -0.268 0.000 0.910 39 T HN -0.035 nan 8.240 nan 0.000 0.513 40 R N 0.737 121.142 120.500 -0.158 0.000 3.641 40 R HA -0.107 4.214 4.340 -0.033 0.000 0.286 40 R C -0.570 175.689 176.300 -0.068 0.000 1.153 40 R CA 0.924 56.846 56.100 -0.296 0.000 0.775 40 R CB -3.237 26.779 30.300 -0.473 0.000 1.215 40 R HN 0.535 nan 8.270 nan 0.000 0.474 41 T N 0.751 115.325 114.554 0.033 0.000 2.794 41 T HA 0.198 4.528 4.350 -0.033 0.000 0.296 41 T C 0.342 175.252 174.700 0.350 0.000 0.949 41 T CA -0.073 62.140 62.100 0.188 0.000 1.101 41 T CB 0.857 69.790 68.868 0.108 0.000 0.905 41 T HN 0.246 nan 8.240 nan 0.000 0.516 42 Y N 3.841 124.293 120.300 0.254 0.000 2.723 42 Y HA 0.403 4.932 4.550 -0.034 0.000 0.374 42 Y C 0.153 176.344 175.900 0.485 0.000 1.062 42 Y CA -0.658 57.616 58.100 0.291 0.000 1.321 42 Y CB -0.200 38.403 38.460 0.238 0.000 1.405 42 Y HN 0.867 nan 8.280 nan 0.000 0.583 43 S N -0.157 115.974 115.700 0.718 0.000 2.615 43 S HA 0.134 4.585 4.470 -0.033 0.000 0.268 43 S C -0.996 173.646 174.600 0.069 0.000 1.146 43 S CA -1.066 57.360 58.200 0.377 0.000 0.818 43 S CB 0.596 63.878 63.200 0.138 0.000 1.111 43 S HN 0.376 nan 8.310 nan 0.000 0.465 44 C N 2.278 121.257 119.300 -0.536 0.000 2.538 44 C HA 0.541 4.981 4.460 -0.033 0.000 0.408 44 C C 1.253 175.997 174.990 -0.411 0.000 1.421 44 C CA 0.736 59.158 59.018 -0.994 0.000 1.642 44 C CB -1.655 25.353 27.740 -1.220 0.000 2.553 44 C HN 1.134 nan 8.230 nan 0.000 0.604 45 A N 5.051 127.677 122.820 -0.324 0.000 2.240 45 A HA 0.594 4.894 4.320 -0.033 0.000 0.292 45 A C -1.017 176.446 177.584 -0.203 0.000 1.121 45 A CA -0.298 51.568 52.037 -0.284 0.000 0.851 45 A CB 0.269 18.987 19.000 -0.469 0.000 1.167 45 A HN 1.071 nan 8.150 nan 0.000 0.503 46 Y N -0.105 119.910 120.300 -0.475 0.000 2.426 46 Y HA 0.515 5.043 4.550 -0.037 0.000 0.325 46 Y C -1.337 174.361 175.900 -0.337 0.000 0.989 46 Y CA -1.439 56.390 58.100 -0.453 0.000 1.284 46 Y CB 0.700 38.923 38.460 -0.394 0.000 1.104 46 Y HN 0.437 nan 8.280 nan 0.000 0.481 47 F N 4.425 124.339 119.950 -0.061 0.000 2.640 47 F HA 0.304 4.812 4.527 -0.031 0.000 0.354 47 F C 0.243 175.937 175.800 -0.176 0.000 1.213 47 F CA 0.038 58.016 58.000 -0.036 0.000 1.314 47 F CB 0.223 39.258 39.000 0.058 0.000 1.679 47 F HN 0.272 nan 8.300 nan 0.000 0.622 48 E N 3.205 123.209 120.200 -0.326 0.000 2.235 48 E HA 0.265 4.595 4.350 -0.033 0.000 0.252 48 E C -2.402 174.125 176.600 -0.121 0.000 0.886 48 E CA -1.862 54.365 56.400 -0.289 0.000 0.767 48 E CB 1.777 31.124 29.700 -0.588 0.000 1.205 48 E HN 0.158 nan 8.360 nan 0.000 0.421 49 P HA 0.275 nan 4.420 nan 0.000 0.276 49 P C -2.201 175.125 177.300 0.043 0.000 1.244 49 P CA -1.468 61.627 63.100 -0.008 0.000 0.801 49 P CB 0.957 32.661 31.700 0.007 0.000 1.006 50 P HA -0.171 nan 4.420 nan 0.000 0.217 50 P C 0.696 178.048 177.300 0.088 0.000 1.148 50 P CA 1.608 64.743 63.100 0.059 0.000 0.828 50 P CB -0.077 31.616 31.700 -0.011 0.000 0.783 51 E N -1.166 119.076 120.200 0.070 0.000 2.502 51 E HA 0.049 4.379 4.350 -0.033 0.000 0.194 51 E C 0.483 177.155 176.600 0.121 0.000 1.062 51 E CA -0.019 56.422 56.400 0.069 0.000 0.867 51 E CB -0.625 29.098 29.700 0.038 0.000 0.888 51 E HN 0.270 nan 8.360 nan 0.000 0.510 52 L N 1.914 123.246 121.223 0.181 0.000 2.483 52 L HA 0.062 4.382 4.340 -0.033 0.000 0.276 52 L C 1.029 178.050 176.870 0.251 0.000 1.213 52 L CA -0.188 54.752 54.840 0.166 0.000 0.843 52 L CB 0.166 42.279 42.059 0.090 0.000 1.107 52 L HN 0.174 nan 8.230 nan 0.000 0.487 53 T N -0.650 114.005 114.554 0.168 0.000 2.766 53 T HA 0.088 4.418 4.350 -0.033 0.000 0.295 53 T C 0.977 175.797 174.700 0.200 0.000 1.024 53 T CA -0.704 61.513 62.100 0.194 0.000 1.018 53 T CB 0.924 69.868 68.868 0.126 0.000 1.002 53 T HN 0.485 nan 8.240 nan 0.000 0.532 54 L N 0.496 121.863 121.223 0.240 0.000 2.012 54 L HA -0.041 4.279 4.340 -0.033 0.000 0.210 54 L C 2.693 179.564 176.870 0.002 0.000 1.073 54 L CA 2.235 57.163 54.840 0.146 0.000 0.748 54 L CB -1.229 40.968 42.059 0.231 0.000 0.891 54 L HN 0.989 nan 8.230 nan 0.000 0.431 55 E N -0.482 119.752 120.200 0.057 0.000 2.049 55 E HA -0.308 4.022 4.350 -0.033 0.000 0.198 55 E C 2.030 178.660 176.600 0.050 0.000 1.007 55 E CA 1.965 58.383 56.400 0.030 0.000 0.809 55 E CB -0.159 29.592 29.700 0.086 0.000 0.749 55 E HN 0.679 nan 8.360 nan 0.000 0.450 56 E N -0.156 120.101 120.200 0.095 0.000 2.110 56 E HA -0.189 4.141 4.350 -0.033 0.000 0.193 56 E C 1.943 178.552 176.600 0.015 0.000 0.988 56 E CA 1.018 57.492 56.400 0.124 0.000 0.804 56 E CB -0.144 29.604 29.700 0.080 0.000 0.745 56 E HN 0.372 nan 8.360 nan 0.000 0.458 57 A N 0.861 123.570 122.820 -0.184 0.000 2.015 57 A HA -0.190 4.110 4.320 -0.033 0.000 0.219 57 A C 2.028 179.438 177.584 -0.289 0.000 1.163 57 A CA 1.000 52.780 52.037 -0.429 0.000 0.646 57 A CB -0.153 18.087 19.000 -1.267 0.000 0.806 57 A HN 0.101 nan 8.150 nan 0.000 0.448 58 Q N -1.176 118.493 119.800 -0.219 0.000 2.083 58 Q HA -0.127 4.193 4.340 -0.033 0.000 0.198 58 Q C 1.821 177.731 176.000 -0.149 0.000 0.969 58 Q CA 1.490 57.179 55.803 -0.189 0.000 0.838 58 Q CB -0.468 28.151 28.738 -0.198 0.000 0.900 58 Q HN 0.879 nan 8.270 nan 0.000 0.436 59 Y N 0.803 121.085 120.300 -0.031 0.000 2.181 59 Y HA -0.227 4.311 4.550 -0.021 0.000 0.288 59 Y C 2.482 178.378 175.900 -0.006 0.000 1.146 59 Y CA 0.900 58.994 58.100 -0.010 0.000 1.164 59 Y CB -0.247 38.209 38.460 -0.007 0.000 0.982 59 Y HN 0.148 nan 8.280 nan 0.000 0.515 60 A N 0.346 123.251 122.820 0.141 0.000 1.940 60 A HA -0.225 4.075 4.320 -0.033 0.000 0.219 60 A C 2.274 179.919 177.584 0.102 0.000 1.176 60 A CA 1.808 53.922 52.037 0.128 0.000 0.631 60 A CB -0.530 18.536 19.000 0.110 0.000 0.814 60 A HN 0.279 nan 8.150 nan 0.000 0.446 61 K N 0.258 120.670 120.400 0.019 0.000 2.057 61 K HA -0.080 4.220 4.320 -0.033 0.000 0.206 61 K C 1.882 178.429 176.600 -0.088 0.000 1.050 61 K CA 1.822 58.047 56.287 -0.103 0.000 0.935 61 K CB -0.636 31.791 32.500 -0.122 0.000 0.715 61 K HN 0.261 nan 8.250 nan 0.000 0.439 62 V N 2.504 122.408 119.914 -0.016 0.000 2.287 62 V HA -0.253 3.847 4.120 -0.033 0.000 0.248 62 V C 2.037 178.161 176.094 0.050 0.000 1.053 62 V CA 2.290 64.605 62.300 0.025 0.000 1.027 62 V CB -0.554 31.319 31.823 0.084 0.000 0.646 62 V HN 0.331 nan 8.190 nan 0.000 0.447 63 D N -0.134 120.316 120.400 0.084 0.000 2.123 63 D HA -0.169 4.451 4.640 -0.033 0.000 0.196 63 D C 2.000 178.319 176.300 0.031 0.000 0.992 63 D CA 1.252 55.314 54.000 0.102 0.000 0.833 63 D CB -0.386 40.477 40.800 0.105 0.000 0.954 63 D HN 0.353 nan 8.370 nan 0.000 0.455 64 L N 1.290 122.474 121.223 -0.064 0.000 2.013 64 L HA -0.174 4.146 4.340 -0.033 0.000 0.212 64 L C 1.661 178.439 176.870 -0.153 0.000 1.073 64 L CA 1.718 56.445 54.840 -0.190 0.000 0.753 64 L CB -0.526 41.229 42.059 -0.508 0.000 0.890 64 L HN -0.023 nan 8.230 nan 0.000 0.432 65 N N -0.605 118.017 118.700 -0.131 0.000 2.135 65 N HA -0.128 4.592 4.740 -0.033 0.000 0.186 65 N C 1.911 177.367 175.510 -0.089 0.000 1.027 65 N CA 1.769 54.754 53.050 -0.109 0.000 0.849 65 N CB -0.191 38.243 38.487 -0.090 0.000 1.002 65 N HN 0.386 nan 8.380 nan 0.000 0.425 66 L N 1.221 122.410 121.223 -0.056 0.000 2.083 66 L HA -0.143 4.177 4.340 -0.033 0.000 0.209 66 L C 1.490 178.259 176.870 -0.168 0.000 1.083 66 L CA 0.964 55.727 54.840 -0.127 0.000 0.752 66 L CB -0.413 41.648 42.059 0.003 0.000 0.899 66 L HN 0.018 nan 8.230 nan 0.000 0.433 67 D N 0.320 120.714 120.400 -0.009 0.000 2.309 67 D HA -0.141 4.479 4.640 -0.033 0.000 0.212 67 D C 1.941 178.216 176.300 -0.041 0.000 0.968 67 D CA 1.019 55.036 54.000 0.029 0.000 0.882 67 D CB 0.002 40.845 40.800 0.071 0.000 0.918 67 D HN 0.302 nan 8.370 nan 0.000 0.503 68 K N -0.177 120.177 120.400 -0.077 0.000 2.418 68 K HA 0.125 4.425 4.320 -0.033 0.000 0.195 68 K C 1.605 178.153 176.600 -0.087 0.000 1.035 68 K CA 0.149 56.389 56.287 -0.078 0.000 1.003 68 K CB 0.369 32.816 32.500 -0.089 0.000 0.793 68 K HN 0.147 nan 8.250 nan 0.000 0.494 69 L N 0.174 121.320 121.223 -0.129 0.000 2.585 69 L HA 0.052 4.372 4.340 -0.033 0.000 0.226 69 L C -0.020 176.774 176.870 -0.126 0.000 1.113 69 L CA -0.081 54.678 54.840 -0.134 0.000 0.876 69 L CB -0.090 41.861 42.059 -0.180 0.000 1.072 69 L HN 0.209 nan 8.230 nan 0.000 0.468 70 D N 1.073 121.403 120.400 -0.116 0.000 2.699 70 D HA -0.215 4.405 4.640 -0.033 0.000 0.239 70 D C -0.348 175.897 176.300 -0.093 0.000 1.136 70 D CA 0.456 54.413 54.000 -0.071 0.000 0.668 70 D CB -1.108 39.668 40.800 -0.039 0.000 1.060 70 D HN 0.144 nan 8.370 nan 0.000 0.429 71 L N 0.585 121.696 121.223 -0.187 0.000 2.331 71 L HA 0.350 4.670 4.340 -0.033 0.000 0.278 71 L C 1.045 177.903 176.870 -0.019 0.000 1.106 71 L CA 0.021 54.745 54.840 -0.193 0.000 0.824 71 L CB 0.924 42.671 42.059 -0.520 0.000 1.142 71 L HN 0.016 nan 8.230 nan 0.000 0.443 72 K N 3.968 124.379 120.400 0.017 0.000 2.328 72 K HA 0.504 4.804 4.320 -0.033 0.000 0.246 72 K C -2.510 174.135 176.600 0.074 0.000 0.955 72 K CA -2.016 54.310 56.287 0.065 0.000 0.817 72 K CB 1.372 33.895 32.500 0.038 0.000 1.208 72 K HN 0.199 nan 8.250 nan 0.000 0.432 73 P HA -0.124 nan 4.420 nan 0.000 0.263 73 P C 0.619 177.948 177.300 0.048 0.000 1.175 73 P CA 1.349 64.491 63.100 0.070 0.000 0.761 73 P CB 0.346 32.078 31.700 0.052 0.000 0.794 74 G N 1.622 110.450 108.800 0.046 0.000 2.225 74 G HA2 -0.299 3.641 3.960 -0.033 0.000 0.254 74 G HA3 -0.299 3.641 3.960 -0.033 0.000 0.254 74 G C 0.348 175.265 174.900 0.029 0.000 0.988 74 G CA -0.019 45.102 45.100 0.034 0.000 0.625 74 G HN 0.454 nan 8.290 nan 0.000 0.527 75 M N 0.966 120.583 119.600 0.028 0.000 2.207 75 M HA 0.392 4.852 4.480 -0.033 0.000 0.311 75 M C 0.465 176.778 176.300 0.022 0.000 1.127 75 M CA 0.838 56.148 55.300 0.017 0.000 1.181 75 M CB 0.476 33.077 32.600 0.002 0.000 1.409 75 M HN 0.100 nan 8.290 nan 0.000 0.461 76 T N 2.539 117.105 114.554 0.020 0.000 2.770 76 T HA 0.511 4.841 4.350 -0.033 0.000 0.283 76 T C -0.979 173.731 174.700 0.017 0.000 0.988 76 T CA -0.635 61.482 62.100 0.029 0.000 0.957 76 T CB 0.904 69.800 68.868 0.047 0.000 0.930 76 T HN 0.358 nan 8.240 nan 0.000 0.443 77 L N 4.792 126.018 121.223 0.006 0.000 2.289 77 L HA 0.705 5.025 4.340 -0.033 0.000 0.285 77 L C -1.002 175.859 176.870 -0.015 0.000 1.049 77 L CA -0.836 53.995 54.840 -0.014 0.000 0.804 77 L CB 0.983 43.025 42.059 -0.029 0.000 1.195 77 L HN 0.526 nan 8.230 nan 0.000 0.428 78 L N 4.772 125.979 121.223 -0.027 0.000 2.282 78 L HA 0.501 4.821 4.340 -0.033 0.000 0.288 78 L C -0.982 175.849 176.870 -0.066 0.000 1.033 78 L CA 0.045 54.839 54.840 -0.077 0.000 0.807 78 L CB 1.200 43.204 42.059 -0.091 0.000 1.209 78 L HN 0.693 nan 8.230 nan 0.000 0.423 79 D N 5.442 125.796 120.400 -0.076 0.000 2.392 79 D HA 0.302 4.922 4.640 -0.033 0.000 0.228 79 D C -0.682 175.594 176.300 -0.040 0.000 1.074 79 D CA -0.108 53.866 54.000 -0.043 0.000 0.838 79 D CB 0.656 41.437 40.800 -0.032 0.000 1.067 79 D HN 0.483 nan 8.370 nan 0.000 0.511 80 I N 3.161 123.743 120.570 0.021 0.000 2.297 80 I HA 0.390 4.540 4.170 -0.033 0.000 0.291 80 I C 1.042 177.214 176.117 0.092 0.000 1.033 80 I CA -0.332 61.021 61.300 0.089 0.000 1.253 80 I CB 1.329 39.474 38.000 0.241 0.000 1.396 80 I HN 0.693 nan 8.210 nan 0.000 0.476 81 G N 4.456 113.278 108.800 0.036 0.000 2.638 81 G HA2 -0.210 3.730 3.960 -0.033 0.000 0.269 81 G HA3 -0.210 3.730 3.960 -0.033 0.000 0.269 81 G C 0.413 175.269 174.900 -0.073 0.000 1.141 81 G CA -0.124 44.957 45.100 -0.032 0.000 1.081 81 G HN 0.931 nan 8.290 nan 0.000 0.527 82 C N -0.017 119.231 119.300 -0.086 0.000 2.576 82 C HA 0.597 5.037 4.460 -0.033 0.000 0.267 82 C C 2.474 177.403 174.990 -0.101 0.000 1.364 82 C CA 0.288 59.262 59.018 -0.073 0.000 1.723 82 C CB -1.286 26.417 27.740 -0.063 0.000 1.778 82 C HN 2.465 nan 8.230 nan 0.000 0.572 83 G N 0.710 109.384 108.800 -0.210 0.000 2.611 83 G HA2 -0.324 3.616 3.960 -0.033 0.000 0.301 83 G HA3 -0.324 3.616 3.960 -0.033 0.000 0.301 83 G C 0.332 175.000 174.900 -0.388 0.000 1.233 83 G CA 0.557 45.439 45.100 -0.364 0.000 0.993 83 G HN 0.580 nan 8.290 nan 0.000 0.553 84 W N 2.278 123.571 121.300 -0.012 0.000 3.325 84 W HA 0.411 5.050 4.660 -0.035 0.000 0.370 84 W C 1.723 178.233 176.519 -0.014 0.000 1.169 84 W CA 0.553 57.888 57.345 -0.016 0.000 1.874 84 W CB -0.242 29.200 29.460 -0.030 0.000 1.076 84 W HN 1.842 nan 8.180 nan 0.000 0.684 85 G N 0.050 108.916 108.800 0.110 0.000 2.195 85 G HA2 -0.331 3.609 3.960 -0.033 0.000 0.224 85 G HA3 -0.331 3.609 3.960 -0.033 0.000 0.224 85 G C 0.988 175.935 174.900 0.078 0.000 0.990 85 G CA 0.710 45.849 45.100 0.065 0.000 0.639 85 G HN 0.153 nan 8.290 nan 0.000 0.514 86 T N 1.149 115.760 114.554 0.096 0.000 2.746 86 T HA -0.095 4.235 4.350 -0.033 0.000 0.267 86 T C 2.560 177.315 174.700 0.091 0.000 1.039 86 T CA 2.424 64.575 62.100 0.086 0.000 1.142 86 T CB -0.422 68.462 68.868 0.027 0.000 0.866 86 T HN 0.482 nan 8.240 nan 0.000 0.444 87 T N 2.111 116.706 114.554 0.069 0.000 2.708 87 T HA -0.024 4.306 4.350 -0.033 0.000 0.266 87 T C 2.063 176.808 174.700 0.076 0.000 1.037 87 T CA 1.186 63.327 62.100 0.069 0.000 1.146 87 T CB -0.337 68.555 68.868 0.040 0.000 0.865 87 T HN 0.319 nan 8.240 nan 0.000 0.435 88 M N 0.360 119.994 119.600 0.056 0.000 2.117 88 M HA -0.073 4.387 4.480 -0.033 0.000 0.262 88 M C 2.556 178.898 176.300 0.070 0.000 1.065 88 M CA 1.509 56.839 55.300 0.050 0.000 1.114 88 M CB -0.310 32.304 32.600 0.025 0.000 1.361 88 M HN 0.087 nan 8.290 nan 0.000 0.408 89 R N 0.417 120.963 120.500 0.076 0.000 2.081 89 R HA -0.178 4.143 4.340 -0.033 0.000 0.235 89 R C 2.233 178.591 176.300 0.098 0.000 1.131 89 R CA 1.758 57.906 56.100 0.079 0.000 0.960 89 R CB -0.161 30.189 30.300 0.084 0.000 0.856 89 R HN 0.190 nan 8.270 nan 0.000 0.436 90 R N 0.145 120.724 120.500 0.132 0.000 2.081 90 R HA -0.082 4.238 4.340 -0.033 0.000 0.235 90 R C 2.059 178.455 176.300 0.159 0.000 1.131 90 R CA 1.654 57.842 56.100 0.147 0.000 0.960 90 R CB -0.387 30.041 30.300 0.214 0.000 0.856 90 R HN 0.324 nan 8.270 nan 0.000 0.436 91 A N 0.098 123.033 122.820 0.192 0.000 1.877 91 A HA -0.113 4.187 4.320 -0.033 0.000 0.216 91 A C 2.279 180.009 177.584 0.244 0.000 1.186 91 A CA 1.763 53.974 52.037 0.291 0.000 0.620 91 A CB -0.709 18.389 19.000 0.164 0.000 0.822 91 A HN 0.216 nan 8.150 nan 0.000 0.443 92 V N 0.269 120.263 119.914 0.134 0.000 2.255 92 V HA -0.306 3.794 4.120 -0.033 0.000 0.247 92 V C 2.431 178.562 176.094 0.062 0.000 1.051 92 V CA 2.405 64.761 62.300 0.093 0.000 1.018 92 V CB -1.012 30.848 31.823 0.061 0.000 0.641 92 V HN 0.657 nan 8.190 nan 0.000 0.445 93 E N -0.217 120.005 120.200 0.037 0.000 2.077 93 E HA -0.218 4.112 4.350 -0.033 0.000 0.193 93 E C 2.472 179.024 176.600 -0.080 0.000 0.989 93 E CA 1.265 57.656 56.400 -0.015 0.000 0.800 93 E CB -0.180 29.509 29.700 -0.018 0.000 0.746 93 E HN 0.519 nan 8.360 nan 0.000 0.452 94 R N -0.627 119.793 120.500 -0.133 0.000 2.100 94 R HA 0.031 4.351 4.340 -0.033 0.000 0.220 94 R C 1.435 177.383 176.300 -0.587 0.000 1.091 94 R CA 0.818 56.666 56.100 -0.421 0.000 0.986 94 R CB 0.159 30.065 30.300 -0.657 0.000 0.888 94 R HN 0.154 nan 8.270 nan 0.000 0.444 95 F N -0.402 119.549 119.950 0.002 0.000 2.706 95 F HA 0.172 4.692 4.527 -0.011 0.000 0.308 95 F C 0.091 175.893 175.800 0.004 0.000 1.095 95 F CA -0.477 57.525 58.000 0.003 0.000 1.244 95 F CB 0.399 39.401 39.000 0.004 0.000 1.063 95 F HN -0.081 nan 8.300 nan 0.000 0.582 96 D N 1.594 122.065 120.400 0.118 0.000 2.699 96 D HA -0.154 4.466 4.640 -0.033 0.000 0.239 96 D C -0.502 175.854 176.300 0.094 0.000 1.136 96 D CA 0.711 54.758 54.000 0.078 0.000 0.668 96 D CB -0.907 39.921 40.800 0.047 0.000 1.060 96 D HN 0.171 nan 8.370 nan 0.000 0.429 97 V N -2.081 117.901 119.914 0.113 0.000 2.850 97 V HA 0.669 4.769 4.120 -0.033 0.000 0.315 97 V C 0.754 176.884 176.094 0.060 0.000 1.064 97 V CA -1.145 61.205 62.300 0.082 0.000 0.979 97 V CB 1.894 33.764 31.823 0.078 0.000 1.039 97 V HN 0.166 nan 8.190 nan 0.000 0.452 98 N N 1.214 119.941 118.700 0.045 0.000 2.467 98 N HA 0.555 5.275 4.740 -0.033 0.000 0.262 98 N C -0.427 175.104 175.510 0.035 0.000 1.234 98 N CA -0.023 53.050 53.050 0.039 0.000 0.952 98 N CB 1.861 40.370 38.487 0.037 0.000 1.158 98 N HN 0.970 nan 8.380 nan 0.000 0.463 99 V N -1.588 118.345 119.914 0.030 0.000 2.925 99 V HA 0.683 4.783 4.120 -0.033 0.000 0.311 99 V C -0.535 175.565 176.094 0.009 0.000 1.104 99 V CA -0.943 61.368 62.300 0.018 0.000 0.954 99 V CB 1.800 33.634 31.823 0.018 0.000 1.022 99 V HN 0.473 nan 8.190 nan 0.000 0.427 100 I N 2.474 123.033 120.570 -0.017 0.000 2.499 100 I HA 0.780 4.930 4.170 -0.033 0.000 0.288 100 I C 0.475 176.525 176.117 -0.111 0.000 1.048 100 I CA -0.495 60.774 61.300 -0.051 0.000 1.062 100 I CB 2.208 40.173 38.000 -0.057 0.000 1.238 100 I HN 0.961 nan 8.210 nan 0.000 0.426 101 G N 6.549 115.291 108.800 -0.096 0.000 2.452 101 G HA2 0.796 4.736 3.960 -0.033 0.000 0.324 101 G HA3 0.796 4.736 3.960 -0.033 0.000 0.324 101 G C -1.083 173.750 174.900 -0.111 0.000 1.214 101 G CA -0.543 44.499 45.100 -0.097 0.000 0.947 101 G HN 0.412 nan 8.290 nan 0.000 0.478 102 L N 0.991 122.145 121.223 -0.114 0.000 2.346 102 L HA 0.772 5.092 4.340 -0.033 0.000 0.276 102 L C 0.122 176.963 176.870 -0.049 0.000 1.006 102 L CA -0.764 54.027 54.840 -0.081 0.000 0.817 102 L CB 2.446 44.448 42.059 -0.095 0.000 1.272 102 L HN 0.587 nan 8.230 nan 0.000 0.421 103 T N 1.602 116.135 114.554 -0.036 0.000 2.868 103 T HA 0.520 4.850 4.350 -0.033 0.000 0.306 103 T C 0.091 174.758 174.700 -0.055 0.000 1.224 103 T CA -0.439 61.622 62.100 -0.065 0.000 1.012 103 T CB 1.484 70.290 68.868 -0.104 0.000 1.221 103 T HN 0.526 nan 8.240 nan 0.000 0.499 104 L N 1.994 123.176 121.223 -0.069 0.000 2.693 104 L HA 0.368 4.688 4.340 -0.033 0.000 0.235 104 L C 1.079 177.924 176.870 -0.041 0.000 1.127 104 L CA -0.149 54.659 54.840 -0.053 0.000 0.914 104 L CB 0.662 42.697 42.059 -0.039 0.000 1.193 104 L HN 0.552 nan 8.230 nan 0.000 0.502 105 S N 0.460 116.125 115.700 -0.058 0.000 2.452 105 S HA 0.380 4.830 4.470 -0.033 0.000 0.284 105 S C 1.123 175.717 174.600 -0.010 0.000 1.171 105 S CA 0.108 58.287 58.200 -0.035 0.000 1.064 105 S CB 1.620 64.765 63.200 -0.091 0.000 0.967 105 S HN 0.225 nan 8.310 nan 0.000 0.484 106 K N 4.746 125.155 120.400 0.014 0.000 2.097 106 K HA -0.107 4.193 4.320 -0.033 0.000 0.206 106 K C 1.679 178.330 176.600 0.086 0.000 1.049 106 K CA 1.968 58.276 56.287 0.035 0.000 0.933 106 K CB -1.283 31.227 32.500 0.018 0.000 0.717 106 K HN 0.768 nan 8.250 nan 0.000 0.442 107 N N 0.784 119.535 118.700 0.086 0.000 2.043 107 N HA -0.165 4.555 4.740 -0.033 0.000 0.193 107 N C 2.126 177.697 175.510 0.103 0.000 1.037 107 N CA 1.767 54.896 53.050 0.132 0.000 0.851 107 N CB -0.334 38.278 38.487 0.209 0.000 1.027 107 N HN 0.691 nan 8.380 nan 0.000 0.422 108 Q N -0.385 119.381 119.800 -0.057 0.000 2.124 108 Q HA -0.168 4.152 4.340 -0.033 0.000 0.202 108 Q C 1.988 177.932 176.000 -0.094 0.000 0.977 108 Q CA 1.054 56.680 55.803 -0.296 0.000 0.850 108 Q CB -0.281 28.069 28.738 -0.646 0.000 0.901 108 Q HN 0.588 nan 8.270 nan 0.000 0.429 109 H N 0.331 119.343 119.070 -0.097 0.000 2.353 109 H HA -0.089 4.448 4.556 -0.032 0.000 0.300 109 H C 1.882 177.204 175.328 -0.011 0.000 1.090 109 H CA 1.562 57.578 56.048 -0.053 0.000 1.327 109 H CB 0.199 29.938 29.762 -0.038 0.000 1.383 109 H HN 0.274 nan 8.280 nan 0.000 0.508 110 A N 1.290 124.158 122.820 0.081 0.000 1.877 110 A HA -0.163 4.138 4.320 -0.033 0.000 0.216 110 A C 2.625 180.213 177.584 0.008 0.000 1.186 110 A CA 1.495 53.560 52.037 0.046 0.000 0.620 110 A CB -0.665 18.395 19.000 0.100 0.000 0.822 110 A HN 0.433 nan 8.150 nan 0.000 0.443 111 R N -0.818 119.720 120.500 0.062 0.000 2.073 111 R HA -0.150 4.170 4.340 -0.033 0.000 0.234 111 R C 2.235 178.559 176.300 0.040 0.000 1.134 111 R CA 1.859 58.018 56.100 0.098 0.000 0.952 111 R CB -0.698 29.752 30.300 0.251 0.000 0.850 111 R HN 0.578 nan 8.270 nan 0.000 0.433 112 C N 0.792 120.084 119.300 -0.013 0.000 2.401 112 C HA -0.101 4.339 4.460 -0.033 0.000 0.276 112 C C 2.314 177.248 174.990 -0.093 0.000 1.233 112 C CA 0.940 59.925 59.018 -0.055 0.000 1.753 112 C CB -0.852 26.822 27.740 -0.109 0.000 2.029 112 C HN 0.591 nan 8.230 nan 0.000 0.478 113 E N 0.079 120.175 120.200 -0.173 0.000 2.070 113 E HA -0.283 4.047 4.350 -0.033 0.000 0.197 113 E C 2.251 178.816 176.600 -0.059 0.000 1.004 113 E CA 1.472 57.782 56.400 -0.152 0.000 0.805 113 E CB -0.232 29.359 29.700 -0.182 0.000 0.744 113 E HN 0.701 nan 8.360 nan 0.000 0.451 114 Q N 0.073 119.855 119.800 -0.030 0.000 2.046 114 Q HA -0.128 4.192 4.340 -0.033 0.000 0.200 114 Q C 2.375 178.380 176.000 0.008 0.000 0.975 114 Q CA 1.226 57.029 55.803 -0.001 0.000 0.836 114 Q CB 0.021 28.769 28.738 0.016 0.000 0.896 114 Q HN 0.120 nan 8.270 nan 0.000 0.428 115 V N 1.169 121.093 119.914 0.016 0.000 2.255 115 V HA -0.296 3.804 4.120 -0.033 0.000 0.247 115 V C 2.178 178.283 176.094 0.018 0.000 1.051 115 V CA 1.788 64.105 62.300 0.028 0.000 1.018 115 V CB -0.568 31.282 31.823 0.045 0.000 0.641 115 V HN 0.354 nan 8.190 nan 0.000 0.445 116 L N -0.027 121.198 121.223 0.003 0.000 2.056 116 L HA -0.100 4.220 4.340 -0.033 0.000 0.207 116 L C 2.702 179.574 176.870 0.003 0.000 1.078 116 L CA 1.499 56.340 54.840 0.002 0.000 0.749 116 L CB -0.852 41.199 42.059 -0.013 0.000 0.901 116 L HN 0.351 nan 8.230 nan 0.000 0.433 117 A N 0.095 122.913 122.820 -0.003 0.000 2.019 117 A HA -0.162 4.138 4.320 -0.033 0.000 0.219 117 A C 2.321 179.909 177.584 0.007 0.000 1.164 117 A CA 1.792 53.830 52.037 0.002 0.000 0.644 117 A CB -0.501 18.498 19.000 -0.001 0.000 0.805 117 A HN 0.516 nan 8.150 nan 0.000 0.449 118 S N -0.825 114.881 115.700 0.010 0.000 2.605 118 S HA 0.338 4.788 4.470 -0.033 0.000 0.217 118 S C 0.380 174.988 174.600 0.014 0.000 0.958 118 S CA -0.487 57.720 58.200 0.012 0.000 0.919 118 S CB -0.572 62.636 63.200 0.013 0.000 0.780 118 S HN 0.382 nan 8.310 nan 0.000 0.507 119 I N 2.710 123.289 120.570 0.015 0.000 2.556 119 I HA 0.115 4.265 4.170 -0.033 0.000 0.284 119 I C 0.222 176.347 176.117 0.012 0.000 1.114 119 I CA -0.214 61.096 61.300 0.016 0.000 1.418 119 I CB 0.400 38.413 38.000 0.021 0.000 1.394 119 I HN 0.070 nan 8.210 nan 0.000 0.552 120 D N 5.377 125.782 120.400 0.010 0.000 2.435 120 D HA 0.161 4.781 4.640 -0.033 0.000 0.230 120 D C -0.367 175.938 176.300 0.008 0.000 1.215 120 D CA 0.449 54.454 54.000 0.007 0.000 0.947 120 D CB 0.349 41.151 40.800 0.003 0.000 1.048 120 D HN 0.561 nan 8.370 nan 0.000 0.512 121 T N 1.946 116.506 114.554 0.010 0.000 2.840 121 T HA 0.232 4.562 4.350 -0.033 0.000 0.317 121 T C 0.537 175.245 174.700 0.013 0.000 1.401 121 T CA -0.660 61.448 62.100 0.012 0.000 1.028 121 T CB 0.869 69.748 68.868 0.017 0.000 1.317 121 T HN 0.257 nan 8.240 nan 0.000 0.495 122 N N 0.416 119.124 118.700 0.014 0.000 2.422 122 N HA 0.083 4.803 4.740 -0.033 0.000 0.181 122 N C 0.412 175.933 175.510 0.018 0.000 1.080 122 N CA -0.328 52.731 53.050 0.015 0.000 0.893 122 N CB 0.264 38.759 38.487 0.013 0.000 0.973 122 N HN 0.211 nan 8.380 nan 0.000 0.456 123 R N 1.062 121.575 120.500 0.022 0.000 2.784 123 R HA 0.073 4.393 4.340 -0.033 0.000 0.266 123 R C 0.214 176.529 176.300 0.025 0.000 1.044 123 R CA 0.061 56.176 56.100 0.026 0.000 1.151 123 R CB 0.265 30.585 30.300 0.033 0.000 1.037 123 R HN -0.052 nan 8.270 nan 0.000 0.478 124 S N 0.898 116.615 115.700 0.028 0.000 2.528 124 S HA 0.308 4.758 4.470 -0.033 0.000 0.277 124 S C -0.487 174.130 174.600 0.028 0.000 1.297 124 S CA -0.440 57.777 58.200 0.028 0.000 1.052 124 S CB 0.247 63.467 63.200 0.033 0.000 0.917 124 S HN 0.294 nan 8.310 nan 0.000 0.492 125 R N 2.874 123.389 120.500 0.024 0.000 2.502 125 R HA 0.455 4.775 4.340 -0.033 0.000 0.300 125 R C -1.001 175.307 176.300 0.014 0.000 0.984 125 R CA -0.515 55.596 56.100 0.018 0.000 0.882 125 R CB 1.732 32.040 30.300 0.013 0.000 1.180 125 R HN 0.681 nan 8.270 nan 0.000 0.444 126 Q N 2.050 121.858 119.800 0.012 0.000 2.315 126 Q HA 0.652 4.972 4.340 -0.033 0.000 0.273 126 Q C -1.742 174.257 176.000 -0.001 0.000 1.053 126 Q CA -0.869 54.944 55.803 0.017 0.000 0.817 126 Q CB 2.836 31.604 28.738 0.048 0.000 1.326 126 Q HN 0.431 nan 8.270 nan 0.000 0.423 127 V N 5.631 125.539 119.914 -0.010 0.000 2.540 127 V HA 0.618 4.718 4.120 -0.033 0.000 0.302 127 V C -1.487 174.692 176.094 0.140 0.000 1.035 127 V CA -0.567 61.727 62.300 -0.010 0.000 0.873 127 V CB 1.631 33.379 31.823 -0.125 0.000 0.992 127 V HN 0.830 nan 8.190 nan 0.000 0.428 128 L N 6.406 127.717 121.223 0.148 0.000 2.341 128 L HA 0.529 4.850 4.340 -0.033 0.000 0.278 128 L C -0.721 176.211 176.870 0.104 0.000 1.005 128 L CA -0.855 54.076 54.840 0.152 0.000 0.818 128 L CB 1.919 44.030 42.059 0.088 0.000 1.259 128 L HN 0.536 nan 8.230 nan 0.000 0.418 129 L N 5.067 126.254 121.223 -0.059 0.000 2.375 129 L HA 0.324 4.644 4.340 -0.033 0.000 0.276 129 L C -0.140 176.678 176.870 -0.086 0.000 1.162 129 L CA 0.599 55.355 54.840 -0.140 0.000 0.991 129 L CB -0.498 41.339 42.059 -0.370 0.000 1.315 129 L HN 0.771 nan 8.230 nan 0.000 0.431 130 Q N 2.179 121.950 119.800 -0.048 0.000 2.702 130 Q HA 0.612 4.932 4.340 -0.033 0.000 0.289 130 Q C -0.906 175.057 176.000 -0.060 0.000 0.923 130 Q CA -0.799 54.974 55.803 -0.051 0.000 0.787 130 Q CB 0.615 29.346 28.738 -0.012 0.000 1.476 130 Q HN 0.402 nan 8.270 nan 0.000 0.402 131 G N 0.170 108.898 108.800 -0.120 0.000 2.502 131 G HA2 0.306 4.246 3.960 -0.033 0.000 0.305 131 G HA3 0.306 4.246 3.960 -0.033 0.000 0.305 131 G C 0.488 175.290 174.900 -0.163 0.000 1.190 131 G CA -0.396 44.583 45.100 -0.202 0.000 0.933 131 G HN 0.900 nan 8.290 nan 0.000 0.503 132 W N 0.072 121.336 121.300 -0.060 0.000 2.364 132 W HA -0.090 4.550 4.660 -0.033 0.000 0.281 132 W C 1.042 177.579 176.519 0.030 0.000 1.219 132 W CA 1.041 58.391 57.345 0.008 0.000 1.220 132 W CB -0.352 29.102 29.460 -0.009 0.000 1.127 132 W HN 0.563 nan 8.180 nan 0.000 0.556 133 E N 0.995 120.642 120.200 -0.922 0.000 2.153 133 E HA -0.173 4.157 4.350 -0.033 0.000 0.194 133 E C 1.420 177.876 176.600 -0.241 0.000 0.988 133 E CA 1.860 57.773 56.400 -0.811 0.000 0.811 133 E CB -0.385 28.736 29.700 -0.965 0.000 0.746 133 E HN 0.200 nan 8.360 nan 0.000 0.466 134 D N -1.019 119.290 120.400 -0.152 0.000 2.349 134 D HA 0.026 4.646 4.640 -0.033 0.000 0.214 134 D C -0.586 175.757 176.300 0.072 0.000 1.063 134 D CA 0.039 54.012 54.000 -0.044 0.000 0.847 134 D CB 0.202 40.967 40.800 -0.057 0.000 0.933 134 D HN 0.060 nan 8.370 nan 0.000 0.513 135 F N 1.367 121.314 119.950 -0.005 0.000 2.411 135 F HA 0.511 5.018 4.527 -0.033 0.000 0.352 135 F C -0.397 175.433 175.800 0.050 0.000 1.123 135 F CA -1.005 57.014 58.000 0.032 0.000 1.044 135 F CB 1.394 40.433 39.000 0.064 0.000 1.135 135 F HN -0.182 nan 8.300 nan 0.000 0.461 136 A N 5.417 127.875 122.820 -0.603 0.000 3.365 136 A HA 0.457 4.757 4.320 -0.033 0.000 0.258 136 A C -1.000 176.264 177.584 -0.533 0.000 0.964 136 A CA -0.520 51.273 52.037 -0.406 0.000 0.988 136 A CB -0.149 18.751 19.000 -0.166 0.000 1.193 136 A HN 0.543 nan 8.150 nan 0.000 0.508 137 E N 0.754 120.398 120.200 -0.927 0.000 2.244 137 E HA 0.504 4.834 4.350 -0.033 0.000 0.266 137 E C -2.949 173.534 176.600 -0.196 0.000 0.914 137 E CA -2.372 53.718 56.400 -0.517 0.000 0.794 137 E CB 1.194 30.593 29.700 -0.502 0.000 1.210 137 E HN 0.153 nan 8.360 nan 0.000 0.414 138 P HA 0.051 nan 4.420 nan 0.000 0.267 138 P C -0.508 176.832 177.300 0.066 0.000 1.205 138 P CA -0.080 63.017 63.100 -0.005 0.000 0.765 138 P CB 0.527 32.218 31.700 -0.015 0.000 0.828 139 V N -0.162 119.803 119.914 0.085 0.000 3.130 139 V HA 0.484 4.584 4.120 -0.033 0.000 0.310 139 V C 0.203 176.321 176.094 0.041 0.000 1.158 139 V CA -0.544 61.812 62.300 0.093 0.000 1.029 139 V CB 2.511 34.426 31.823 0.154 0.000 1.057 139 V HN 0.279 nan 8.190 nan 0.000 0.436 140 D N 0.468 120.882 120.400 0.024 0.000 2.262 140 D HA 0.175 4.795 4.640 -0.033 0.000 0.212 140 D C 0.326 176.621 176.300 -0.008 0.000 0.964 140 D CA 0.812 54.812 54.000 -0.000 0.000 0.875 140 D CB 0.450 41.247 40.800 -0.006 0.000 0.996 140 D HN 0.448 nan 8.370 nan 0.000 0.497 141 R N 0.017 120.512 120.500 -0.009 0.000 2.739 141 R HA 0.595 4.916 4.340 -0.033 0.000 0.271 141 R C -0.789 175.500 176.300 -0.019 0.000 1.010 141 R CA -0.597 55.489 56.100 -0.023 0.000 0.897 141 R CB 2.007 32.271 30.300 -0.060 0.000 1.236 141 R HN -0.088 nan 8.270 nan 0.000 0.466 142 I N 0.671 121.227 120.570 -0.022 0.000 2.582 142 I HA 0.414 4.564 4.170 -0.033 0.000 0.292 142 I C -0.567 175.537 176.117 -0.021 0.000 1.066 142 I CA -1.183 60.105 61.300 -0.020 0.000 1.053 142 I CB 2.578 40.565 38.000 -0.022 0.000 1.241 142 I HN 0.128 nan 8.210 nan 0.000 0.421 143 V N 4.686 124.591 119.914 -0.016 0.000 2.628 143 V HA 0.688 4.788 4.120 -0.033 0.000 0.306 143 V C -0.776 175.329 176.094 0.019 0.000 1.045 143 V CA -0.024 62.270 62.300 -0.010 0.000 0.905 143 V CB 2.105 33.911 31.823 -0.029 0.000 0.997 143 V HN 0.756 nan 8.190 nan 0.000 0.436 144 S N 6.657 122.374 115.700 0.029 0.000 2.775 144 S HA 0.607 5.057 4.470 -0.033 0.000 0.277 144 S C -1.085 173.510 174.600 -0.007 0.000 1.156 144 S CA -0.497 57.730 58.200 0.046 0.000 1.081 144 S CB 0.612 63.896 63.200 0.140 0.000 1.054 144 S HN 0.620 nan 8.310 nan 0.000 0.482 145 I N 4.100 124.658 120.570 -0.021 0.000 2.359 145 I HA 0.381 4.531 4.170 -0.033 0.000 0.284 145 I C 0.297 176.383 176.117 -0.051 0.000 1.018 145 I CA -0.265 61.012 61.300 -0.038 0.000 1.173 145 I CB 1.027 39.011 38.000 -0.026 0.000 1.326 145 I HN 0.786 nan 8.210 nan 0.000 0.462 146 E N 3.299 123.457 120.200 -0.070 0.000 2.637 146 E HA -0.283 4.047 4.350 -0.033 0.000 0.265 146 E C 0.841 177.347 176.600 -0.156 0.000 1.073 146 E CA 0.570 56.916 56.400 -0.090 0.000 0.778 146 E CB -0.937 28.741 29.700 -0.037 0.000 1.362 146 E HN 0.849 nan 8.360 nan 0.000 0.413 147 A N -0.281 122.423 122.820 -0.192 0.000 2.063 147 A HA 0.170 4.470 4.320 -0.033 0.000 0.211 147 A C 1.466 178.666 177.584 -0.640 0.000 1.177 147 A CA 0.352 52.215 52.037 -0.290 0.000 0.759 147 A CB -0.181 18.747 19.000 -0.120 0.000 0.857 147 A HN 0.295 nan 8.150 nan 0.000 0.468 148 F N 1.739 121.106 119.950 -0.971 0.000 2.250 148 F HA -0.180 4.327 4.527 -0.033 0.000 0.301 148 F C 1.811 177.099 175.800 -0.853 0.000 1.077 148 F CA 2.037 59.125 58.000 -1.519 0.000 1.348 148 F CB 0.022 38.523 39.000 -0.831 0.000 1.040 148 F HN 0.299 nan 8.300 nan 0.000 0.509 149 E N -1.289 118.731 120.200 -0.300 0.000 2.338 149 E HA -0.180 4.150 4.350 -0.033 0.000 0.197 149 E C 1.483 177.945 176.600 -0.230 0.000 1.007 149 E CA 1.218 57.503 56.400 -0.191 0.000 0.849 149 E CB -0.361 29.208 29.700 -0.218 0.000 0.774 149 E HN 0.548 nan 8.360 nan 0.000 0.506 150 H N -1.342 117.549 119.070 -0.299 0.000 2.535 150 H HA 0.066 4.602 4.556 -0.033 0.000 0.273 150 H C 0.909 176.309 175.328 0.120 0.000 0.983 150 H CA 0.520 56.532 56.048 -0.060 0.000 1.238 150 H CB 0.070 29.844 29.762 0.020 0.000 1.412 150 H HN 0.116 nan 8.280 nan 0.000 0.562 151 F N 0.433 120.388 119.950 0.008 0.000 2.206 151 F HA 0.215 4.721 4.527 -0.034 0.000 0.298 151 F C 1.608 177.387 175.800 -0.034 0.000 1.090 151 F CA 1.078 59.082 58.000 0.006 0.000 1.323 151 F CB -0.700 38.206 39.000 -0.156 0.000 1.028 151 F HN 0.221 nan 8.300 nan 0.000 0.492 152 G N -0.607 108.244 108.800 0.084 0.000 2.879 152 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.686 152 G HA3 -0.224 3.716 3.960 -0.033 0.000 0.686 152 G C 0.386 175.035 174.900 -0.419 0.000 1.115 152 G CA -0.157 44.874 45.100 -0.115 0.000 0.770 152 G HN 0.492 nan 8.290 nan 0.000 0.601 153 H N 1.000 119.676 119.070 -0.656 0.000 2.352 153 H HA -0.158 4.378 4.556 -0.033 0.000 0.299 153 H C 2.585 177.481 175.328 -0.720 0.000 1.097 153 H CA 1.525 56.955 56.048 -1.030 0.000 1.311 153 H CB 0.298 29.822 29.762 -0.397 0.000 1.377 153 H HN 0.751 nan 8.280 nan 0.000 0.504 154 E N 1.087 121.161 120.200 -0.210 0.000 2.267 154 E HA -0.166 4.164 4.350 -0.033 0.000 0.197 154 E C 0.777 177.345 176.600 -0.054 0.000 0.998 154 E CA 0.935 57.281 56.400 -0.090 0.000 0.830 154 E CB -0.194 29.483 29.700 -0.040 0.000 0.751 154 E HN 0.517 nan 8.360 nan 0.000 0.491 155 N N -0.195 118.461 118.700 -0.072 0.000 2.230 155 N HA 0.078 4.798 4.740 -0.033 0.000 0.202 155 N C 1.124 176.755 175.510 0.202 0.000 1.119 155 N CA -0.050 53.081 53.050 0.135 0.000 0.851 155 N CB -0.055 38.595 38.487 0.271 0.000 0.990 155 N HN 0.376 nan 8.380 nan 0.000 0.497 156 Y N 1.149 121.423 120.300 -0.043 0.000 2.200 156 Y HA -0.125 4.405 4.550 -0.033 0.000 0.290 156 Y C 1.738 177.694 175.900 0.094 0.000 1.137 156 Y CA 0.372 58.428 58.100 -0.074 0.000 1.163 156 Y CB 0.184 38.437 38.460 -0.345 0.000 0.988 156 Y HN -0.006 nan 8.280 nan 0.000 0.518 157 D N 0.277 120.795 120.400 0.196 0.000 2.144 157 D HA -0.160 4.460 4.640 -0.033 0.000 0.199 157 D C 1.486 177.930 176.300 0.239 0.000 0.984 157 D CA 1.308 55.484 54.000 0.294 0.000 0.834 157 D CB -0.388 40.561 40.800 0.248 0.000 0.955 157 D HN 0.358 nan 8.370 nan 0.000 0.465 158 D N -0.206 120.319 120.400 0.209 0.000 2.144 158 D HA -0.126 4.494 4.640 -0.033 0.000 0.199 158 D C 1.800 178.137 176.300 0.062 0.000 0.984 158 D CA 0.314 54.444 54.000 0.216 0.000 0.834 158 D CB -0.407 40.604 40.800 0.351 0.000 0.955 158 D HN 0.173 nan 8.370 nan 0.000 0.465 159 F N 0.494 120.189 119.950 -0.425 0.000 2.075 159 F HA -0.166 4.341 4.527 -0.034 0.000 0.297 159 F C 2.009 177.456 175.800 -0.588 0.000 1.113 159 F CA 1.361 58.660 58.000 -1.167 0.000 1.218 159 F CB -0.631 37.567 39.000 -1.337 0.000 0.984 159 F HN -0.128 nan 8.300 nan 0.000 0.472 160 F N 0.698 120.540 119.950 -0.181 0.000 2.234 160 F HA -0.104 4.403 4.527 -0.034 0.000 0.299 160 F C 2.541 178.341 175.800 -0.001 0.000 1.087 160 F CA 1.523 59.449 58.000 -0.122 0.000 1.340 160 F CB -0.584 38.492 39.000 0.127 0.000 1.031 160 F HN -0.064 nan 8.300 nan 0.000 0.500 161 K N 0.620 121.106 120.400 0.142 0.000 2.057 161 K HA -0.245 4.055 4.320 -0.033 0.000 0.207 161 K C 2.350 178.999 176.600 0.082 0.000 1.049 161 K CA 1.413 57.757 56.287 0.094 0.000 0.931 161 K CB -0.063 32.486 32.500 0.081 0.000 0.714 161 K HN -0.011 nan 8.250 nan 0.000 0.440 162 R N 0.885 121.385 120.500 -0.000 0.000 2.062 162 R HA -0.074 4.246 4.340 -0.033 0.000 0.231 162 R C 2.177 178.464 176.300 -0.021 0.000 1.136 162 R CA 2.095 58.206 56.100 0.017 0.000 0.948 162 R CB -1.101 29.246 30.300 0.078 0.000 0.845 162 R HN 0.349 nan 8.270 nan 0.000 0.430 163 C N 0.048 119.231 119.300 -0.194 0.000 2.398 163 C HA -0.102 4.338 4.460 -0.033 0.000 0.276 163 C C 2.464 177.549 174.990 0.158 0.000 1.222 163 C CA 0.949 59.901 59.018 -0.111 0.000 1.746 163 C CB -1.358 26.155 27.740 -0.378 0.000 2.039 163 C HN 0.565 nan 8.230 nan 0.000 0.470 164 F N 2.352 122.347 119.950 0.075 0.000 2.095 164 F HA -0.149 4.359 4.527 -0.032 0.000 0.298 164 F C 2.233 177.980 175.800 -0.088 0.000 1.104 164 F CA 1.943 59.862 58.000 -0.135 0.000 1.232 164 F CB -0.414 38.356 39.000 -0.383 0.000 0.987 164 F HN 0.223 nan 8.300 nan 0.000 0.475 165 N N 0.746 119.535 118.700 0.148 0.000 2.270 165 N HA -0.109 4.612 4.740 -0.033 0.000 0.181 165 N C 1.945 177.454 175.510 -0.002 0.000 1.016 165 N CA 1.690 54.788 53.050 0.081 0.000 0.870 165 N CB -0.572 37.975 38.487 0.099 0.000 0.979 165 N HN 0.581 nan 8.380 nan 0.000 0.431 166 I N -3.037 117.537 120.570 0.007 0.000 3.251 166 I HA 0.120 4.270 4.170 -0.033 0.000 0.277 166 I C 0.583 176.693 176.117 -0.012 0.000 1.268 166 I CA 0.253 61.555 61.300 0.004 0.000 1.449 166 I CB -0.035 37.997 38.000 0.053 0.000 1.083 166 I HN -0.114 nan 8.210 nan 0.000 0.464 167 M N 2.336 121.904 119.600 -0.054 0.000 2.444 167 M HA 0.457 4.917 4.480 -0.033 0.000 0.319 167 M C -2.168 174.058 176.300 -0.123 0.000 1.183 167 M CA -1.709 53.548 55.300 -0.073 0.000 1.032 167 M CB 1.245 33.805 32.600 -0.067 0.000 1.569 167 M HN -0.131 nan 8.290 nan 0.000 0.468 168 P HA 0.166 nan 4.420 nan 0.000 0.277 168 P C -0.137 177.082 177.300 -0.134 0.000 1.276 168 P CA -0.123 62.921 63.100 -0.093 0.000 0.788 168 P CB 0.241 31.909 31.700 -0.055 0.000 1.114 169 A N 0.758 123.514 122.820 -0.106 0.000 1.948 169 A HA -0.198 4.102 4.320 -0.033 0.000 0.220 169 A C 1.393 178.922 177.584 -0.091 0.000 1.177 169 A CA 2.267 54.239 52.037 -0.108 0.000 0.636 169 A CB -1.478 17.486 19.000 -0.060 0.000 0.815 169 A HN 0.686 nan 8.150 nan 0.000 0.449 170 D N -0.397 119.966 120.400 -0.061 0.000 2.336 170 D HA 0.231 4.851 4.640 -0.033 0.000 0.228 170 D C 0.789 177.073 176.300 -0.027 0.000 1.120 170 D CA 0.318 54.297 54.000 -0.036 0.000 0.839 170 D CB -1.001 39.786 40.800 -0.022 0.000 0.932 170 D HN 0.266 nan 8.370 nan 0.000 0.509 171 G N 0.314 109.086 108.800 -0.048 0.000 2.559 171 G HA2 0.321 4.261 3.960 -0.033 0.000 0.235 171 G HA3 0.321 4.261 3.960 -0.033 0.000 0.235 171 G C -0.131 174.803 174.900 0.056 0.000 1.266 171 G CA -0.503 44.589 45.100 -0.013 0.000 0.847 171 G HN 0.210 nan 8.290 nan 0.000 0.583 172 R N 0.214 120.745 120.500 0.051 0.000 2.740 172 R HA 0.627 4.947 4.340 -0.033 0.000 0.273 172 R C -0.701 175.614 176.300 0.024 0.000 0.998 172 R CA -0.865 55.270 56.100 0.059 0.000 0.900 172 R CB 2.394 32.699 30.300 0.009 0.000 1.223 172 R HN 0.625 nan 8.270 nan 0.000 0.466 173 M N 0.764 120.366 119.600 0.005 0.000 2.484 173 M HA 0.437 4.897 4.480 -0.033 0.000 0.289 173 M C -1.464 174.866 176.300 0.051 0.000 1.206 173 M CA -0.372 54.922 55.300 -0.010 0.000 0.892 173 M CB 2.788 35.329 32.600 -0.098 0.000 1.712 173 M HN 0.753 nan 8.290 nan 0.000 0.462 174 T N 0.914 115.488 114.554 0.033 0.000 2.885 174 T HA 0.803 5.133 4.350 -0.033 0.000 0.285 174 T C -1.052 173.690 174.700 0.070 0.000 1.019 174 T CA -0.727 61.396 62.100 0.039 0.000 1.010 174 T CB 1.673 70.514 68.868 -0.045 0.000 1.022 174 T HN 0.497 nan 8.240 nan 0.000 0.466 175 V N 2.810 122.781 119.914 0.095 0.000 2.482 175 V HA 0.473 4.573 4.120 -0.033 0.000 0.295 175 V C -0.375 175.677 176.094 -0.069 0.000 1.026 175 V CA -0.808 61.504 62.300 0.020 0.000 0.856 175 V CB 1.502 33.326 31.823 0.002 0.000 1.001 175 V HN 1.040 nan 8.190 nan 0.000 0.424 176 Q N 2.794 122.543 119.800 -0.084 0.000 2.307 176 Q HA 0.732 5.052 4.340 -0.033 0.000 0.262 176 Q C -0.740 175.214 176.000 -0.077 0.000 0.961 176 Q CA -0.112 55.640 55.803 -0.085 0.000 0.882 176 Q CB 1.727 30.416 28.738 -0.082 0.000 1.264 176 Q HN 0.807 nan 8.270 nan 0.000 0.446 177 S N 2.197 117.868 115.700 -0.049 0.000 2.533 177 S HA 0.414 4.864 4.470 -0.033 0.000 0.271 177 S C -1.116 173.544 174.600 0.099 0.000 1.143 177 S CA -0.606 57.595 58.200 0.002 0.000 0.891 177 S CB 1.845 65.013 63.200 -0.053 0.000 1.105 177 S HN 0.647 nan 8.310 nan 0.000 0.468 178 S N 1.688 117.501 115.700 0.188 0.000 2.568 178 S HA 0.480 4.930 4.470 -0.033 0.000 0.282 178 S C -0.014 174.653 174.600 0.111 0.000 1.338 178 S CA -0.036 58.315 58.200 0.252 0.000 1.045 178 S CB 0.551 63.933 63.200 0.305 0.000 0.873 178 S HN 1.189 nan 8.310 nan 0.000 0.516 179 V N -0.143 119.792 119.914 0.035 0.000 3.114 179 V HA 0.946 5.046 4.120 -0.033 0.000 0.308 179 V C -0.223 175.749 176.094 -0.203 0.000 1.168 179 V CA -0.927 61.332 62.300 -0.069 0.000 1.015 179 V CB 1.770 33.515 31.823 -0.129 0.000 1.050 179 V HN 0.892 nan 8.190 nan 0.000 0.433 180 S N 1.290 116.869 115.700 -0.202 0.000 2.801 180 S HA 0.866 5.316 4.470 -0.033 0.000 0.312 180 S C -1.081 173.283 174.600 -0.394 0.000 1.112 180 S CA -0.764 57.294 58.200 -0.237 0.000 0.943 180 S CB 1.511 64.688 63.200 -0.038 0.000 1.269 180 S HN 0.824 nan 8.310 nan 0.000 0.558 181 Y N -1.328 118.977 120.300 0.007 0.000 2.549 181 Y HA 0.568 5.098 4.550 -0.033 0.000 0.339 181 Y C 1.321 177.233 175.900 0.020 0.000 1.053 181 Y CA -0.277 57.829 58.100 0.011 0.000 1.105 181 Y CB 0.081 38.535 38.460 -0.009 0.000 1.258 181 Y HN 1.023 nan 8.280 nan 0.000 0.478 182 H N 1.749 120.931 119.070 0.186 0.000 3.001 182 H HA 0.042 4.578 4.556 -0.033 0.000 0.334 182 H C -1.902 173.479 175.328 0.088 0.000 1.034 182 H CA -1.581 54.537 56.048 0.116 0.000 1.420 182 H CB -0.475 29.342 29.762 0.091 0.000 1.405 182 H HN 0.542 nan 8.280 nan 0.000 0.593 183 P HA -0.243 nan 4.420 nan 0.000 0.218 183 P C 1.739 179.031 177.300 -0.014 0.000 1.146 183 P CA 2.882 65.994 63.100 0.020 0.000 0.820 183 P CB -0.409 31.309 31.700 0.030 0.000 0.778 184 Y N 1.050 121.354 120.300 0.006 0.000 2.184 184 Y HA -0.129 4.401 4.550 -0.033 0.000 0.290 184 Y C 2.532 178.418 175.900 -0.024 0.000 1.129 184 Y CA 1.750 59.844 58.100 -0.010 0.000 1.144 184 Y CB -1.598 36.865 38.460 0.006 0.000 0.995 184 Y HN 0.076 nan 8.280 nan 0.000 0.513 185 E N -0.521 119.676 120.200 -0.005 0.000 2.085 185 E HA -0.235 4.095 4.350 -0.033 0.000 0.194 185 E C 2.238 178.785 176.600 -0.089 0.000 0.994 185 E CA 1.635 58.013 56.400 -0.037 0.000 0.801 185 E CB -0.256 29.453 29.700 0.015 0.000 0.743 185 E HN 0.767 nan 8.360 nan 0.000 0.453 186 M N 0.178 119.744 119.600 -0.055 0.000 2.099 186 M HA -0.096 4.364 4.480 -0.033 0.000 0.262 186 M C 2.573 178.802 176.300 -0.118 0.000 1.067 186 M CA 1.225 56.475 55.300 -0.083 0.000 1.124 186 M CB -0.314 32.258 32.600 -0.047 0.000 1.353 186 M HN 0.093 nan 8.290 nan 0.000 0.410 187 A N 0.590 123.332 122.820 -0.130 0.000 2.076 187 A HA -0.060 4.240 4.320 -0.033 0.000 0.220 187 A C 2.317 179.837 177.584 -0.106 0.000 1.160 187 A CA 1.758 53.702 52.037 -0.155 0.000 0.653 187 A CB -0.817 18.093 19.000 -0.149 0.000 0.801 187 A HN 0.532 nan 8.150 nan 0.000 0.455 188 A N -0.568 122.199 122.820 -0.089 0.000 2.019 188 A HA -0.127 4.173 4.320 -0.033 0.000 0.219 188 A C 2.011 179.549 177.584 -0.077 0.000 1.164 188 A CA 1.158 53.150 52.037 -0.075 0.000 0.644 188 A CB -0.321 18.633 19.000 -0.076 0.000 0.805 188 A HN 0.378 nan 8.150 nan 0.000 0.449 189 R N -0.497 119.948 120.500 -0.091 0.000 2.313 189 R HA 0.217 4.537 4.340 -0.033 0.000 0.199 189 R C 0.572 176.836 176.300 -0.061 0.000 0.958 189 R CA 0.747 56.800 56.100 -0.078 0.000 1.047 189 R CB -0.821 29.426 30.300 -0.088 0.000 0.955 189 R HN 0.738 nan 8.270 nan 0.000 0.481 190 G N -0.647 108.112 108.800 -0.068 0.000 2.906 190 G HA2 -0.128 3.813 3.960 -0.033 0.000 0.686 190 G HA3 -0.128 3.813 3.960 -0.033 0.000 0.686 190 G C 0.530 175.375 174.900 -0.092 0.000 1.170 190 G CA -0.156 44.912 45.100 -0.054 0.000 0.775 190 G HN 0.176 nan 8.290 nan 0.000 0.630 191 K N 1.618 121.967 120.400 -0.085 0.000 2.097 191 K HA 0.098 4.398 4.320 -0.033 0.000 0.206 191 K C 2.328 178.883 176.600 -0.075 0.000 1.049 191 K CA 2.183 58.364 56.287 -0.177 0.000 0.933 191 K CB -0.431 32.069 32.500 0.000 0.000 0.717 191 K HN 0.919 nan 8.250 nan 0.000 0.442 192 K N -0.263 120.178 120.400 0.068 0.000 1.991 192 K HA -0.117 4.183 4.320 -0.033 0.000 0.212 192 K C 2.190 178.864 176.600 0.123 0.000 1.049 192 K CA 1.699 58.073 56.287 0.145 0.000 0.932 192 K CB -0.292 32.271 32.500 0.105 0.000 0.717 192 K HN 0.234 nan 8.250 nan 0.000 0.441 193 L N 0.924 122.187 121.223 0.066 0.000 2.093 193 L HA -0.110 4.210 4.340 -0.033 0.000 0.208 193 L C 2.316 179.212 176.870 0.043 0.000 1.085 193 L CA 1.907 56.800 54.840 0.089 0.000 0.755 193 L CB -0.786 41.313 42.059 0.068 0.000 0.904 193 L HN 0.249 nan 8.230 nan 0.000 0.435 194 S N -0.946 114.709 115.700 -0.076 0.000 2.359 194 S HA -0.210 4.240 4.470 -0.033 0.000 0.224 194 S C 1.956 176.473 174.600 -0.138 0.000 1.035 194 S CA 1.701 59.796 58.200 -0.175 0.000 1.018 194 S CB -0.502 62.482 63.200 -0.361 0.000 0.876 194 S HN 0.475 nan 8.310 nan 0.000 0.448 195 F N 1.878 121.848 119.950 0.034 0.000 2.186 195 F HA 0.130 4.637 4.527 -0.033 0.000 0.299 195 F C 2.561 178.383 175.800 0.037 0.000 1.090 195 F CA 1.183 59.201 58.000 0.031 0.000 1.307 195 F CB -0.788 38.231 39.000 0.031 0.000 1.019 195 F HN 0.365 nan 8.300 nan 0.000 0.489 196 E N 0.026 120.368 120.200 0.237 0.000 2.106 196 E HA -0.169 4.161 4.350 -0.033 0.000 0.192 196 E C 1.847 178.495 176.600 0.081 0.000 0.984 196 E CA 1.765 58.279 56.400 0.190 0.000 0.806 196 E CB -0.069 29.765 29.700 0.224 0.000 0.750 196 E HN 0.327 nan 8.360 nan 0.000 0.458 197 T N 0.753 115.288 114.554 -0.031 0.000 2.737 197 T HA -0.063 4.267 4.350 -0.033 0.000 0.265 197 T C 1.934 176.573 174.700 -0.103 0.000 1.038 197 T CA 1.261 63.183 62.100 -0.297 0.000 1.144 197 T CB -0.304 68.433 68.868 -0.219 0.000 0.866 197 T HN 0.327 nan 8.240 nan 0.000 0.434 198 A N 1.854 124.679 122.820 0.007 0.000 1.908 198 A HA -0.163 4.137 4.320 -0.033 0.000 0.218 198 A C 2.382 180.007 177.584 0.068 0.000 1.181 198 A CA 1.664 53.732 52.037 0.052 0.000 0.627 198 A CB -0.581 18.479 19.000 0.099 0.000 0.818 198 A HN 0.387 nan 8.150 nan 0.000 0.445 199 R N -2.107 118.452 120.500 0.099 0.000 2.083 199 R HA -0.147 4.173 4.340 -0.033 0.000 0.237 199 R C 2.005 178.382 176.300 0.129 0.000 1.137 199 R CA 1.760 57.922 56.100 0.104 0.000 0.951 199 R CB -0.495 29.874 30.300 0.116 0.000 0.851 199 R HN 0.599 nan 8.270 nan 0.000 0.434 200 F N 1.168 121.105 119.950 -0.022 0.000 2.134 200 F HA -0.153 4.354 4.527 -0.034 0.000 0.299 200 F C 1.925 177.788 175.800 0.105 0.000 1.097 200 F CA 1.374 59.395 58.000 0.035 0.000 1.264 200 F CB -0.129 38.784 39.000 -0.145 0.000 1.001 200 F HN -0.078 nan 8.300 nan 0.000 0.479 201 I N 0.769 121.371 120.570 0.053 0.000 2.208 201 I HA -0.339 3.811 4.170 -0.033 0.000 0.245 201 I C 2.746 178.822 176.117 -0.069 0.000 1.097 201 I CA 1.764 63.054 61.300 -0.016 0.000 1.363 201 I CB -1.009 37.000 38.000 0.014 0.000 1.051 201 I HN 0.200 nan 8.210 nan 0.000 0.413 202 K N 0.818 121.199 120.400 -0.031 0.000 2.103 202 K HA -0.258 4.042 4.320 -0.033 0.000 0.207 202 K C 1.902 178.451 176.600 -0.085 0.000 1.048 202 K CA 1.941 58.200 56.287 -0.047 0.000 0.930 202 K CB -1.685 30.812 32.500 -0.005 0.000 0.716 202 K HN 0.442 nan 8.250 nan 0.000 0.444 203 F N 1.176 120.985 119.950 -0.235 0.000 2.095 203 F HA -0.086 4.421 4.527 -0.033 0.000 0.298 203 F C 2.026 177.596 175.800 -0.384 0.000 1.104 203 F CA 1.636 59.450 58.000 -0.311 0.000 1.232 203 F CB -0.137 38.656 39.000 -0.346 0.000 0.987 203 F HN 0.142 nan 8.300 nan 0.000 0.475 204 I N -0.222 119.959 120.570 -0.648 0.000 2.163 204 I HA -0.270 3.880 4.170 -0.033 0.000 0.243 204 I C 2.067 177.887 176.117 -0.495 0.000 1.085 204 I CA 1.267 62.179 61.300 -0.646 0.000 1.347 204 I CB -0.658 37.230 38.000 -0.187 0.000 1.044 204 I HN 0.009 nan 8.210 nan 0.000 0.408 205 V N 0.286 120.015 119.914 -0.309 0.000 3.646 205 V HA -0.045 4.055 4.120 -0.033 0.000 0.277 205 V C 1.639 177.577 176.094 -0.260 0.000 1.274 205 V CA 1.345 63.515 62.300 -0.217 0.000 1.164 205 V CB -0.205 31.537 31.823 -0.135 0.000 0.926 205 V HN 0.470 nan 8.190 nan 0.000 0.442 206 T N -1.239 113.087 114.554 -0.380 0.000 3.098 206 T HA 0.102 4.432 4.350 -0.033 0.000 0.246 206 T C 1.490 175.756 174.700 -0.723 0.000 0.983 206 T CA 0.179 62.041 62.100 -0.396 0.000 1.094 206 T CB 0.406 69.107 68.868 -0.278 0.000 1.035 206 T HN 0.442 nan 8.240 nan 0.000 0.456 207 E N 0.272 119.924 120.200 -0.913 0.000 2.389 207 E HA 0.208 4.538 4.350 -0.033 0.000 0.199 207 E C 1.455 177.468 176.600 -0.978 0.000 0.978 207 E CA 0.225 55.899 56.400 -1.210 0.000 0.912 207 E CB 0.469 29.642 29.700 -0.878 0.000 0.907 207 E HN 0.292 nan 8.360 nan 0.000 0.494 208 I N -0.331 119.621 120.570 -1.030 0.000 2.947 208 I HA 0.055 4.205 4.170 -0.033 0.000 0.263 208 I C 0.569 176.051 176.117 -1.057 0.000 1.130 208 I CA 0.888 61.492 61.300 -1.160 0.000 1.448 208 I CB -0.134 36.852 38.000 -1.690 0.000 1.222 208 I HN -0.064 nan 8.210 nan 0.000 0.453 209 F N 2.863 122.583 119.950 -0.382 0.000 2.550 209 F HA 0.411 4.918 4.527 -0.033 0.000 0.348 209 F C -2.383 173.244 175.800 -0.289 0.000 1.219 209 F CA -2.154 55.658 58.000 -0.314 0.000 1.203 209 F CB 0.344 39.015 39.000 -0.548 0.000 1.436 209 F HN -0.177 nan 8.300 nan 0.000 0.541 210 P HA 0.102 nan 4.420 nan 0.000 0.265 210 P C 0.984 178.272 177.300 -0.020 0.000 1.193 210 P CA 1.031 64.079 63.100 -0.086 0.000 0.765 210 P CB 0.854 32.550 31.700 -0.007 0.000 0.823 211 G N 1.605 110.376 108.800 -0.047 0.000 2.184 211 G HA2 -0.185 3.755 3.960 -0.033 0.000 0.264 211 G HA3 -0.185 3.755 3.960 -0.033 0.000 0.264 211 G C 0.657 175.530 174.900 -0.046 0.000 0.975 211 G CA -0.020 45.063 45.100 -0.029 0.000 0.642 211 G HN 0.892 nan 8.290 nan 0.000 0.536 212 G N -0.862 107.885 108.800 -0.087 0.000 2.621 212 G HA2 0.661 4.601 3.960 -0.033 0.000 0.271 212 G HA3 0.661 4.601 3.960 -0.033 0.000 0.271 212 G C -0.095 174.735 174.900 -0.117 0.000 1.236 212 G CA 0.162 45.189 45.100 -0.122 0.000 0.958 212 G HN 0.955 nan 8.290 nan 0.000 0.512 213 R N -1.028 119.410 120.500 -0.103 0.000 2.572 213 R HA 0.256 4.576 4.340 -0.033 0.000 0.273 213 R C -1.170 175.152 176.300 0.037 0.000 1.168 213 R CA -0.510 55.524 56.100 -0.110 0.000 1.021 213 R CB 0.626 30.747 30.300 -0.298 0.000 1.249 213 R HN 0.417 nan 8.270 nan 0.000 0.423 214 L N 6.496 127.764 121.223 0.075 0.000 2.331 214 L HA 0.504 4.824 4.340 -0.033 0.000 0.278 214 L C -1.604 175.453 176.870 0.311 0.000 1.106 214 L CA -1.664 53.264 54.840 0.147 0.000 0.824 214 L CB 0.886 42.995 42.059 0.083 0.000 1.142 214 L HN 0.538 nan 8.230 nan 0.000 0.443 215 P HA 0.177 nan 4.420 nan 0.000 0.282 215 P C -0.864 176.528 177.300 0.153 0.000 1.287 215 P CA -0.552 62.759 63.100 0.352 0.000 0.792 215 P CB 1.130 33.080 31.700 0.416 0.000 1.163 216 S N -1.745 114.013 115.700 0.096 0.000 2.654 216 S HA 0.227 4.677 4.470 -0.033 0.000 0.283 216 S C 1.317 175.911 174.600 -0.010 0.000 1.180 216 S CA -0.319 57.877 58.200 -0.007 0.000 1.021 216 S CB 0.002 63.207 63.200 0.009 0.000 1.018 216 S HN 0.438 nan 8.310 nan 0.000 0.532 217 T N 1.131 115.644 114.554 -0.068 0.000 2.685 217 T HA -0.222 4.108 4.350 -0.033 0.000 0.268 217 T C 1.577 176.260 174.700 -0.029 0.000 1.034 217 T CA 2.115 64.182 62.100 -0.055 0.000 1.149 217 T CB -0.623 68.211 68.868 -0.057 0.000 0.860 217 T HN 0.869 nan 8.240 nan 0.000 0.449 218 E N 0.483 120.679 120.200 -0.007 0.000 2.085 218 E HA -0.147 4.183 4.350 -0.033 0.000 0.194 218 E C 2.198 178.799 176.600 0.001 0.000 0.994 218 E CA 1.122 57.520 56.400 -0.004 0.000 0.801 218 E CB -0.192 29.515 29.700 0.012 0.000 0.743 218 E HN 0.519 nan 8.360 nan 0.000 0.453 219 M N -0.245 119.387 119.600 0.053 0.000 2.117 219 M HA -0.176 4.285 4.480 -0.033 0.000 0.262 219 M C 2.441 178.857 176.300 0.194 0.000 1.065 219 M CA 1.509 56.903 55.300 0.157 0.000 1.114 219 M CB -0.226 32.540 32.600 0.277 0.000 1.361 219 M HN 0.216 nan 8.290 nan 0.000 0.408 220 M N -0.494 119.159 119.600 0.088 0.000 2.082 220 M HA -0.213 4.247 4.480 -0.033 0.000 0.258 220 M C 2.167 178.448 176.300 -0.031 0.000 1.069 220 M CA 1.430 56.730 55.300 0.001 0.000 1.102 220 M CB -0.651 31.870 32.600 -0.132 0.000 1.336 220 M HN 0.139 nan 8.290 nan 0.000 0.404 221 V N 0.311 120.189 119.914 -0.060 0.000 2.270 221 V HA -0.221 3.879 4.120 -0.033 0.000 0.245 221 V C 2.126 178.162 176.094 -0.098 0.000 1.043 221 V CA 1.901 64.144 62.300 -0.095 0.000 1.014 221 V CB -0.743 31.019 31.823 -0.101 0.000 0.645 221 V HN 0.470 nan 8.190 nan 0.000 0.447 222 E N -0.977 119.161 120.200 -0.104 0.000 2.106 222 E HA -0.190 4.140 4.350 -0.033 0.000 0.192 222 E C 2.205 178.694 176.600 -0.184 0.000 0.984 222 E CA 1.098 57.413 56.400 -0.143 0.000 0.806 222 E CB -0.210 29.387 29.700 -0.171 0.000 0.750 222 E HN 0.665 nan 8.360 nan 0.000 0.458 223 H N -0.030 118.967 119.070 -0.121 0.000 2.389 223 H HA -0.031 4.505 4.556 -0.034 0.000 0.299 223 H C 2.280 177.340 175.328 -0.446 0.000 1.081 223 H CA 1.409 57.370 56.048 -0.145 0.000 1.345 223 H CB -0.305 29.518 29.762 0.100 0.000 1.393 223 H HN 0.256 nan 8.280 nan 0.000 0.520 224 G N 0.703 109.092 108.800 -0.686 0.000 2.404 224 G HA2 -0.221 3.719 3.960 -0.033 0.000 0.215 224 G HA3 -0.221 3.719 3.960 -0.033 0.000 0.215 224 G C 1.640 176.605 174.900 0.108 0.000 1.174 224 G CA 0.569 45.405 45.100 -0.439 0.000 0.780 224 G HN 0.405 nan 8.290 nan 0.000 0.537 225 E N 0.108 120.327 120.200 0.031 0.000 2.077 225 E HA -0.132 4.199 4.350 -0.033 0.000 0.193 225 E C 2.342 178.932 176.600 -0.017 0.000 0.989 225 E CA 1.076 57.498 56.400 0.037 0.000 0.800 225 E CB -0.105 29.590 29.700 -0.008 0.000 0.746 225 E HN 0.442 nan 8.360 nan 0.000 0.452 226 K N 0.694 121.073 120.400 -0.034 0.000 2.103 226 K HA -0.164 4.136 4.320 -0.033 0.000 0.207 226 K C 1.962 178.513 176.600 -0.083 0.000 1.048 226 K CA 1.307 57.572 56.287 -0.038 0.000 0.930 226 K CB -0.096 32.409 32.500 0.008 0.000 0.716 226 K HN 0.097 nan 8.250 nan 0.000 0.444 227 A N -0.380 122.396 122.820 -0.072 0.000 2.168 227 A HA 0.121 4.421 4.320 -0.033 0.000 0.215 227 A C 1.453 178.617 177.584 -0.700 0.000 1.152 227 A CA 1.228 53.118 52.037 -0.246 0.000 0.716 227 A CB -0.289 18.722 19.000 0.019 0.000 0.794 227 A HN 0.610 nan 8.150 nan 0.000 0.465 228 G N -2.647 105.904 108.800 -0.416 0.000 2.192 228 G HA2 -0.171 3.769 3.960 -0.033 0.000 0.193 228 G HA3 -0.171 3.769 3.960 -0.033 0.000 0.193 228 G C 0.040 174.888 174.900 -0.087 0.000 0.999 228 G CA -0.196 44.645 45.100 -0.432 0.000 0.659 228 G HN 0.288 nan 8.290 nan 0.000 0.503 229 F N 1.863 121.898 119.950 0.142 0.000 2.450 229 F HA 0.499 5.006 4.527 -0.033 0.000 0.339 229 F C 1.360 177.232 175.800 0.121 0.000 1.146 229 F CA 0.380 58.528 58.000 0.246 0.000 1.267 229 F CB 0.928 40.120 39.000 0.321 0.000 1.178 229 F HN -0.087 nan 8.300 nan 0.000 0.585 230 T N 2.637 117.389 114.554 0.330 0.000 2.817 230 T HA 0.416 4.746 4.350 -0.033 0.000 0.293 230 T C -0.495 174.262 174.700 0.095 0.000 0.964 230 T CA -0.421 61.773 62.100 0.157 0.000 1.085 230 T CB 0.724 69.658 68.868 0.111 0.000 0.921 230 T HN 0.262 nan 8.240 nan 0.000 0.502 231 V N 7.183 127.097 119.914 0.000 0.000 2.380 231 V HA 0.317 4.417 4.120 -0.033 0.000 0.286 231 V C -1.934 174.085 176.094 -0.126 0.000 1.015 231 V CA -1.621 60.598 62.300 -0.136 0.000 0.834 231 V CB 0.980 32.684 31.823 -0.198 0.000 1.009 231 V HN 0.744 nan 8.190 nan 0.000 0.428 232 P HA 0.185 nan 4.420 nan 0.000 0.275 232 P C -0.067 177.164 177.300 -0.115 0.000 1.270 232 P CA -0.561 62.479 63.100 -0.100 0.000 0.791 232 P CB 0.589 32.233 31.700 -0.093 0.000 1.089 233 E N 0.714 120.866 120.200 -0.081 0.000 2.366 233 E HA 0.095 4.425 4.350 -0.033 0.000 0.266 233 E C -1.919 174.627 176.600 -0.091 0.000 1.015 233 E CA -1.486 54.871 56.400 -0.073 0.000 0.906 233 E CB -0.256 29.419 29.700 -0.041 0.000 0.979 233 E HN 0.206 nan 8.360 nan 0.000 0.443 234 P HA -0.010 nan 4.420 nan 0.000 0.269 234 P C -0.984 176.278 177.300 -0.062 0.000 1.215 234 P CA -0.316 62.719 63.100 -0.109 0.000 0.780 234 P CB 0.398 32.035 31.700 -0.105 0.000 0.898 235 L N 2.060 123.244 121.223 -0.066 0.000 2.275 235 L HA 0.391 4.711 4.340 -0.033 0.000 0.288 235 L C 0.111 176.985 176.870 0.006 0.000 1.046 235 L CA -0.108 54.715 54.840 -0.028 0.000 0.805 235 L CB 0.818 42.842 42.059 -0.059 0.000 1.193 235 L HN 0.248 nan 8.230 nan 0.000 0.426 236 S N 4.926 120.659 115.700 0.055 0.000 2.523 236 S HA 0.380 4.830 4.470 -0.033 0.000 0.275 236 S C 0.604 175.295 174.600 0.152 0.000 1.281 236 S CA -0.447 57.815 58.200 0.104 0.000 1.050 236 S CB 0.284 63.559 63.200 0.124 0.000 0.937 236 S HN 0.731 nan 8.310 nan 0.000 0.492 237 L N 5.361 126.686 121.223 0.171 0.000 2.910 237 L HA 0.333 4.653 4.340 -0.033 0.000 0.252 237 L C 2.294 179.316 176.870 0.253 0.000 1.195 237 L CA -0.209 54.768 54.840 0.228 0.000 1.003 237 L CB -0.181 41.933 42.059 0.093 0.000 1.328 237 L HN 0.729 nan 8.230 nan 0.000 0.540 238 R N 1.802 122.455 120.500 0.254 0.000 2.096 238 R HA -0.167 4.154 4.340 -0.033 0.000 0.240 238 R C -0.645 175.730 176.300 0.124 0.000 1.139 238 R CA 1.895 58.159 56.100 0.273 0.000 0.952 238 R CB -0.922 29.591 30.300 0.356 0.000 0.854 238 R HN 0.207 nan 8.270 nan 0.000 0.436 239 P HA -0.131 nan 4.420 nan 0.000 0.217 239 P C 0.683 177.891 177.300 -0.153 0.000 1.150 239 P CA 1.359 64.408 63.100 -0.085 0.000 0.832 239 P CB -0.276 31.313 31.700 -0.185 0.000 0.787 240 H N -2.401 116.705 119.070 0.060 0.000 2.389 240 H HA -0.105 4.431 4.556 -0.033 0.000 0.299 240 H C 1.896 177.249 175.328 0.042 0.000 1.081 240 H CA 1.164 57.281 56.048 0.115 0.000 1.345 240 H CB -0.747 29.117 29.762 0.169 0.000 1.393 240 H HN 0.134 nan 8.280 nan 0.000 0.520 241 Y N 1.344 121.589 120.300 -0.092 0.000 2.242 241 Y HA -0.120 4.412 4.550 -0.031 0.000 0.291 241 Y C 2.586 178.252 175.900 -0.391 0.000 1.137 241 Y CA 0.300 58.176 58.100 -0.373 0.000 1.181 241 Y CB -0.592 37.345 38.460 -0.871 0.000 0.989 241 Y HN 0.047 nan 8.280 nan 0.000 0.527 242 I N -0.103 120.393 120.570 -0.123 0.000 2.113 242 I HA -0.441 3.709 4.170 -0.033 0.000 0.242 242 I C 2.339 178.392 176.117 -0.107 0.000 1.064 242 I CA 1.884 63.125 61.300 -0.099 0.000 1.320 242 I CB -0.431 37.534 38.000 -0.057 0.000 1.028 242 I HN 0.125 nan 8.210 nan 0.000 0.406 243 K N 0.132 120.441 120.400 -0.151 0.000 2.057 243 K HA -0.135 4.165 4.320 -0.033 0.000 0.207 243 K C 2.132 178.625 176.600 -0.177 0.000 1.049 243 K CA 1.973 58.093 56.287 -0.278 0.000 0.931 243 K CB -0.473 31.632 32.500 -0.659 0.000 0.714 243 K HN 0.352 nan 8.250 nan 0.000 0.440 244 T N 2.307 116.839 114.554 -0.037 0.000 2.652 244 T HA -0.135 4.195 4.350 -0.033 0.000 0.267 244 T C 1.968 176.413 174.700 -0.425 0.000 1.039 244 T CA 1.280 63.250 62.100 -0.217 0.000 1.153 244 T CB -0.278 68.361 68.868 -0.382 0.000 0.863 244 T HN 0.096 nan 8.240 nan 0.000 0.428 245 L N 0.423 121.530 121.223 -0.194 0.000 2.093 245 L HA -0.040 4.280 4.340 -0.033 0.000 0.208 245 L C 2.784 179.694 176.870 0.068 0.000 1.085 245 L CA 0.968 55.806 54.840 -0.005 0.000 0.755 245 L CB -0.412 41.642 42.059 -0.008 0.000 0.904 245 L HN 0.074 nan 8.230 nan 0.000 0.435 246 R N 1.056 121.555 120.500 -0.003 0.000 2.070 246 R HA -0.145 4.175 4.340 -0.033 0.000 0.233 246 R C 2.067 178.408 176.300 0.068 0.000 1.137 246 R CA 1.837 57.947 56.100 0.017 0.000 0.945 246 R CB -0.747 29.530 30.300 -0.039 0.000 0.845 246 R HN 0.252 nan 8.270 nan 0.000 0.430 247 I N -0.753 119.847 120.570 0.051 0.000 2.179 247 I HA -0.302 3.848 4.170 -0.033 0.000 0.242 247 I C 1.937 178.237 176.117 0.305 0.000 1.088 247 I CA 1.215 62.594 61.300 0.133 0.000 1.357 247 I CB -0.452 37.622 38.000 0.123 0.000 1.051 247 I HN 0.219 nan 8.210 nan 0.000 0.409 248 W N 1.167 122.594 121.300 0.213 0.000 2.317 248 W HA -0.137 4.502 4.660 -0.034 0.000 0.318 248 W C 2.662 179.262 176.519 0.136 0.000 1.227 248 W CA 1.442 58.947 57.345 0.265 0.000 1.269 248 W CB -1.753 27.909 29.460 0.338 0.000 1.155 248 W HN 0.170 nan 8.180 nan 0.000 0.484 249 G N -0.184 108.808 108.800 0.320 0.000 2.418 249 G HA2 -0.245 3.695 3.960 -0.033 0.000 0.217 249 G HA3 -0.245 3.695 3.960 -0.033 0.000 0.217 249 G C 1.224 176.216 174.900 0.153 0.000 1.158 249 G CA 1.389 46.592 45.100 0.171 0.000 0.771 249 G HN 0.133 nan 8.290 nan 0.000 0.545 250 D N 0.239 120.732 120.400 0.155 0.000 2.144 250 D HA -0.058 4.562 4.640 -0.033 0.000 0.199 250 D C 2.762 179.151 176.300 0.148 0.000 0.984 250 D CA 1.427 55.504 54.000 0.128 0.000 0.834 250 D CB -0.518 40.342 40.800 0.101 0.000 0.955 250 D HN 0.237 nan 8.370 nan 0.000 0.465 251 T N 1.185 115.856 114.554 0.194 0.000 2.737 251 T HA -0.119 4.211 4.350 -0.033 0.000 0.265 251 T C 1.898 176.700 174.700 0.170 0.000 1.038 251 T CA 0.425 62.635 62.100 0.185 0.000 1.144 251 T CB -0.352 68.654 68.868 0.231 0.000 0.866 251 T HN 0.019 nan 8.240 nan 0.000 0.434 252 L N 1.327 122.670 121.223 0.200 0.000 2.042 252 L HA -0.107 4.213 4.340 -0.033 0.000 0.210 252 L C 2.571 179.599 176.870 0.264 0.000 1.076 252 L CA 1.863 56.810 54.840 0.178 0.000 0.749 252 L CB -0.914 41.201 42.059 0.094 0.000 0.893 252 L HN 0.272 nan 8.230 nan 0.000 0.432 253 Q N -0.950 118.994 119.800 0.241 0.000 2.050 253 Q HA -0.224 4.096 4.340 -0.033 0.000 0.202 253 Q C 2.321 178.426 176.000 0.174 0.000 0.980 253 Q CA 2.362 58.331 55.803 0.276 0.000 0.840 253 Q CB -0.199 28.655 28.738 0.195 0.000 0.898 253 Q HN 0.735 nan 8.270 nan 0.000 0.424 254 S N 0.141 115.916 115.700 0.125 0.000 2.400 254 S HA -0.117 4.333 4.470 -0.033 0.000 0.232 254 S C 1.179 175.812 174.600 0.055 0.000 1.025 254 S CA 1.291 59.538 58.200 0.079 0.000 0.993 254 S CB -0.197 63.046 63.200 0.072 0.000 0.808 254 S HN 0.383 nan 8.310 nan 0.000 0.478 255 N N 1.246 119.986 118.700 0.067 0.000 2.327 255 N HA 0.219 4.939 4.740 -0.033 0.000 0.231 255 N C 0.988 176.498 175.510 0.000 0.000 1.130 255 N CA 0.023 53.087 53.050 0.025 0.000 0.845 255 N CB 0.335 38.826 38.487 0.008 0.000 1.073 255 N HN 0.639 nan 8.380 nan 0.000 0.496 256 K N 1.083 121.465 120.400 -0.030 0.000 1.991 256 K HA -0.163 4.137 4.320 -0.033 0.000 0.212 256 K C 0.631 177.073 176.600 -0.263 0.000 1.049 256 K CA 1.636 57.765 56.287 -0.263 0.000 0.932 256 K CB 0.165 32.443 32.500 -0.371 0.000 0.717 256 K HN -0.083 nan 8.250 nan 0.000 0.441 257 D N 0.693 120.998 120.400 -0.158 0.000 2.133 257 D HA -0.180 4.440 4.640 -0.033 0.000 0.192 257 D C 1.859 178.119 176.300 -0.066 0.000 1.001 257 D CA 1.508 55.445 54.000 -0.106 0.000 0.844 257 D CB -0.115 40.646 40.800 -0.065 0.000 0.944 257 D HN 0.354 nan 8.370 nan 0.000 0.447 258 K N 0.623 120.995 120.400 -0.046 0.000 2.026 258 K HA -0.053 4.247 4.320 -0.033 0.000 0.208 258 K C 2.228 178.830 176.600 0.003 0.000 1.048 258 K CA 1.230 57.502 56.287 -0.025 0.000 0.929 258 K CB -0.179 32.303 32.500 -0.030 0.000 0.713 258 K HN 0.059 nan 8.250 nan 0.000 0.439 259 A N 1.723 124.553 122.820 0.017 0.000 1.908 259 A HA -0.163 4.138 4.320 -0.033 0.000 0.218 259 A C 2.183 179.892 177.584 0.210 0.000 1.181 259 A CA 1.390 53.520 52.037 0.154 0.000 0.627 259 A CB -0.656 18.488 19.000 0.241 0.000 0.818 259 A HN 0.190 nan 8.150 nan 0.000 0.445 260 I N -0.358 120.254 120.570 0.070 0.000 2.226 260 I HA -0.212 3.938 4.170 -0.033 0.000 0.245 260 I C 3.045 179.182 176.117 0.035 0.000 1.100 260 I CA 1.561 62.889 61.300 0.047 0.000 1.374 260 I CB -0.554 37.418 38.000 -0.045 0.000 1.057 260 I HN 0.543 nan 8.210 nan 0.000 0.413 261 E N 0.444 120.652 120.200 0.015 0.000 2.150 261 E HA -0.117 4.213 4.350 -0.033 0.000 0.193 261 E C 2.231 178.840 176.600 0.016 0.000 0.985 261 E CA 1.412 57.816 56.400 0.007 0.000 0.814 261 E CB -0.990 28.707 29.700 -0.005 0.000 0.752 261 E HN 0.309 nan 8.360 nan 0.000 0.466 262 V N 1.248 121.186 119.914 0.039 0.000 2.427 262 V HA -0.160 3.940 4.120 -0.033 0.000 0.248 262 V C 2.366 178.474 176.094 0.023 0.000 1.051 262 V CA 2.465 64.791 62.300 0.043 0.000 1.048 262 V CB -0.033 31.842 31.823 0.087 0.000 0.666 262 V HN 0.874 nan 8.190 nan 0.000 0.456 263 T N -3.601 110.973 114.554 0.035 0.000 2.639 263 T HA 0.444 4.774 4.350 -0.033 0.000 0.156 263 T C 0.286 174.974 174.700 -0.021 0.000 0.817 263 T CA 0.477 62.551 62.100 -0.044 0.000 0.914 263 T CB 1.052 69.810 68.868 -0.184 0.000 2.461 263 T HN 0.555 nan 8.240 nan 0.000 0.367 264 S N -0.632 115.070 115.700 0.003 0.000 2.643 264 S HA 0.681 5.131 4.470 -0.033 0.000 0.270 264 S C 1.003 175.663 174.600 0.099 0.000 1.166 264 S CA 0.228 58.447 58.200 0.032 0.000 0.815 264 S CB 0.798 64.001 63.200 0.006 0.000 1.139 264 S HN 0.869 nan 8.310 nan 0.000 0.472 265 E N 0.493 120.752 120.200 0.098 0.000 2.153 265 E HA -0.103 4.227 4.350 -0.033 0.000 0.194 265 E C 1.649 178.370 176.600 0.202 0.000 0.988 265 E CA 1.964 58.456 56.400 0.155 0.000 0.811 265 E CB -1.035 28.728 29.700 0.105 0.000 0.746 265 E HN 0.776 nan 8.360 nan 0.000 0.466 266 E N -0.094 120.188 120.200 0.137 0.000 2.031 266 E HA -0.114 4.216 4.350 -0.033 0.000 0.193 266 E C 2.132 178.826 176.600 0.157 0.000 0.994 266 E CA 1.471 57.953 56.400 0.136 0.000 0.800 266 E CB -0.271 29.491 29.700 0.103 0.000 0.752 266 E HN 0.361 nan 8.360 nan 0.000 0.447 267 V N 0.395 120.369 119.914 0.101 0.000 2.343 267 V HA -0.249 3.851 4.120 -0.033 0.000 0.247 267 V C 2.099 178.323 176.094 0.218 0.000 1.051 267 V CA 2.045 64.371 62.300 0.043 0.000 1.036 267 V CB -0.758 30.890 31.823 -0.293 0.000 0.654 267 V HN 0.388 nan 8.190 nan 0.000 0.451 268 Y N 1.988 122.409 120.300 0.201 0.000 2.097 268 Y HA -0.282 4.248 4.550 -0.034 0.000 0.282 268 Y C 2.317 178.402 175.900 0.309 0.000 1.152 268 Y CA 2.286 60.599 58.100 0.357 0.000 1.136 268 Y CB -0.641 37.974 38.460 0.259 0.000 0.975 268 Y HN 0.371 nan 8.280 nan 0.000 0.498 269 N N -0.259 118.545 118.700 0.174 0.000 2.120 269 N HA -0.200 4.520 4.740 -0.033 0.000 0.188 269 N C 2.002 177.561 175.510 0.081 0.000 1.024 269 N CA 1.053 54.142 53.050 0.064 0.000 0.852 269 N CB -0.315 38.262 38.487 0.151 0.000 1.003 269 N HN 0.296 nan 8.380 nan 0.000 0.424 270 R N 0.482 121.081 120.500 0.164 0.000 2.094 270 R HA -0.196 4.124 4.340 -0.033 0.000 0.239 270 R C 1.573 177.956 176.300 0.138 0.000 1.137 270 R CA 1.636 57.850 56.100 0.191 0.000 0.943 270 R CB -0.331 30.064 30.300 0.160 0.000 0.850 270 R HN 0.337 nan 8.270 nan 0.000 0.433 271 Y N -0.399 119.998 120.300 0.161 0.000 2.314 271 Y HA -0.115 4.415 4.550 -0.033 0.000 0.293 271 Y C 2.391 178.358 175.900 0.113 0.000 1.129 271 Y CA 0.873 59.087 58.100 0.191 0.000 1.201 271 Y CB 0.069 38.702 38.460 0.289 0.000 0.999 271 Y HN 0.087 nan 8.280 nan 0.000 0.541 272 M N 0.067 119.693 119.600 0.044 0.000 2.132 272 M HA -0.188 4.272 4.480 -0.033 0.000 0.263 272 M C 2.205 178.547 176.300 0.070 0.000 1.065 272 M CA 1.470 56.742 55.300 -0.047 0.000 1.122 272 M CB -0.936 31.504 32.600 -0.268 0.000 1.365 272 M HN 0.190 nan 8.290 nan 0.000 0.411 273 K N -0.344 120.119 120.400 0.104 0.000 2.063 273 K HA -0.237 4.063 4.320 -0.033 0.000 0.208 273 K C 2.127 178.967 176.600 0.401 0.000 1.048 273 K CA 1.551 57.925 56.287 0.145 0.000 0.928 273 K CB -0.357 32.133 32.500 -0.015 0.000 0.713 273 K HN 0.302 nan 8.250 nan 0.000 0.442 274 Y N 1.088 121.617 120.300 0.382 0.000 2.163 274 Y HA -0.186 4.343 4.550 -0.034 0.000 0.288 274 Y C 1.789 177.952 175.900 0.439 0.000 1.136 274 Y CA 1.512 59.912 58.100 0.501 0.000 1.147 274 Y CB -0.025 38.514 38.460 0.132 0.000 0.987 274 Y HN -0.005 nan 8.280 nan 0.000 0.509 275 L N -0.271 121.058 121.223 0.177 0.000 2.023 275 L HA -0.187 4.133 4.340 -0.033 0.000 0.205 275 L C 2.647 179.549 176.870 0.053 0.000 1.073 275 L CA 0.936 55.814 54.840 0.063 0.000 0.745 275 L CB -0.514 41.627 42.059 0.137 0.000 0.900 275 L HN 0.120 nan 8.230 nan 0.000 0.435 276 R N 0.385 120.925 120.500 0.068 0.000 2.081 276 R HA -0.081 4.239 4.340 -0.033 0.000 0.235 276 R C 2.247 178.532 176.300 -0.024 0.000 1.131 276 R CA 1.422 57.534 56.100 0.020 0.000 0.960 276 R CB -1.543 28.756 30.300 -0.001 0.000 0.856 276 R HN 0.415 nan 8.270 nan 0.000 0.436 277 G N 0.301 109.101 108.800 0.000 0.000 2.421 277 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.216 277 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.216 277 G C 1.719 176.467 174.900 -0.254 0.000 1.171 277 G CA 0.939 45.878 45.100 -0.269 0.000 0.775 277 G HN 0.328 nan 8.290 nan 0.000 0.543 278 C N -0.013 119.323 119.300 0.060 0.000 2.432 278 C HA -0.007 4.433 4.460 -0.033 0.000 0.277 278 C C 2.665 177.780 174.990 0.210 0.000 1.249 278 C CA 1.077 60.201 59.018 0.177 0.000 1.725 278 C CB -0.681 27.069 27.740 0.018 0.000 2.028 278 C HN 0.616 nan 8.230 nan 0.000 0.477 279 E N -0.234 120.012 120.200 0.077 0.000 2.085 279 E HA -0.298 4.032 4.350 -0.033 0.000 0.194 279 E C 1.892 178.520 176.600 0.048 0.000 0.994 279 E CA 1.819 58.257 56.400 0.063 0.000 0.801 279 E CB -0.261 29.450 29.700 0.018 0.000 0.743 279 E HN 0.831 nan 8.360 nan 0.000 0.453 280 H N -0.938 118.036 119.070 -0.160 0.000 2.321 280 H HA -0.147 4.389 4.556 -0.033 0.000 0.300 280 H C 1.627 176.758 175.328 -0.329 0.000 1.087 280 H CA 2.172 58.033 56.048 -0.311 0.000 1.319 280 H CB -0.350 29.096 29.762 -0.527 0.000 1.379 280 H HN 0.224 nan 8.280 nan 0.000 0.501 281 Y N -1.290 118.860 120.300 -0.250 0.000 2.314 281 Y HA -0.077 4.452 4.550 -0.034 0.000 0.293 281 Y C 2.063 177.829 175.900 -0.223 0.000 1.129 281 Y CA 0.727 58.643 58.100 -0.307 0.000 1.201 281 Y CB -0.263 38.032 38.460 -0.274 0.000 0.999 281 Y HN 0.177 nan 8.280 nan 0.000 0.541 282 F N -0.060 119.888 119.950 -0.003 0.000 2.102 282 F HA -0.241 4.267 4.527 -0.032 0.000 0.298 282 F C 2.418 178.198 175.800 -0.034 0.000 1.105 282 F CA 1.836 59.841 58.000 0.009 0.000 1.239 282 F CB -0.861 38.141 39.000 0.003 0.000 0.991 282 F HN -0.101 nan 8.300 nan 0.000 0.474 283 T N -0.895 113.713 114.554 0.091 0.000 2.699 283 T HA -0.238 4.092 4.350 -0.033 0.000 0.268 283 T C 1.166 175.819 174.700 -0.078 0.000 1.036 283 T CA 1.878 63.967 62.100 -0.018 0.000 1.147 283 T CB -0.445 68.379 68.868 -0.074 0.000 0.862 283 T HN 0.116 nan 8.240 nan 0.000 0.446 284 D N 0.559 120.848 120.400 -0.184 0.000 2.349 284 D HA 0.073 4.693 4.640 -0.033 0.000 0.224 284 D C 0.605 176.861 176.300 -0.073 0.000 1.029 284 D CA 0.148 54.042 54.000 -0.178 0.000 0.879 284 D CB -0.174 40.425 40.800 -0.334 0.000 0.906 284 D HN 0.485 nan 8.370 nan 0.000 0.528 285 E N -1.227 118.964 120.200 -0.015 0.000 2.637 285 E HA -0.226 4.104 4.350 -0.033 0.000 0.265 285 E C 0.510 177.142 176.600 0.052 0.000 1.073 285 E CA 0.153 56.575 56.400 0.036 0.000 0.778 285 E CB -0.713 28.989 29.700 0.004 0.000 1.362 285 E HN 0.277 nan 8.360 nan 0.000 0.413 286 M N -0.567 119.067 119.600 0.056 0.000 2.465 286 M HA 0.239 4.699 4.480 -0.033 0.000 0.249 286 M C 0.627 176.993 176.300 0.109 0.000 1.130 286 M CA 0.774 56.138 55.300 0.107 0.000 1.067 286 M CB 0.076 32.738 32.600 0.103 0.000 1.394 286 M HN 0.123 nan 8.290 nan 0.000 0.483 287 L N -0.926 120.240 121.223 -0.095 0.000 2.350 287 L HA 0.558 4.878 4.340 -0.033 0.000 0.260 287 L C -0.799 175.852 176.870 -0.365 0.000 1.015 287 L CA -0.778 53.805 54.840 -0.428 0.000 0.821 287 L CB 2.445 43.886 42.059 -1.029 0.000 1.370 287 L HN -0.119 nan 8.230 nan 0.000 0.416 288 D N -0.382 119.871 120.400 -0.246 0.000 2.636 288 D HA 0.543 5.163 4.640 -0.033 0.000 0.275 288 D C -1.820 174.712 176.300 0.387 0.000 1.130 288 D CA -0.211 53.883 54.000 0.157 0.000 1.031 288 D CB 2.633 43.472 40.800 0.065 0.000 1.451 288 D HN 0.521 nan 8.370 nan 0.000 0.505 289 C N 1.193 120.755 119.300 0.437 0.000 2.516 289 C HA 0.774 5.214 4.460 -0.033 0.000 0.338 289 C C -1.145 173.945 174.990 0.167 0.000 1.132 289 C CA -0.267 58.965 59.018 0.357 0.000 1.310 289 C CB -0.059 27.980 27.740 0.498 0.000 1.898 289 C HN 0.433 nan 8.230 nan 0.000 0.452 290 S N 5.032 120.775 115.700 0.071 0.000 2.472 290 S HA 0.596 5.046 4.470 -0.033 0.000 0.303 290 S C -0.757 173.813 174.600 -0.051 0.000 1.099 290 S CA -0.439 57.759 58.200 -0.003 0.000 1.077 290 S CB 1.504 64.678 63.200 -0.044 0.000 1.031 290 S HN 0.814 nan 8.310 nan 0.000 0.487 291 L N 4.549 125.726 121.223 -0.077 0.000 2.264 291 L HA 0.544 4.864 4.340 -0.033 0.000 0.287 291 L C -1.326 175.454 176.870 -0.151 0.000 1.039 291 L CA -0.508 54.262 54.840 -0.116 0.000 0.829 291 L CB 0.508 42.483 42.059 -0.142 0.000 1.211 291 L HN 0.391 nan 8.230 nan 0.000 0.427 292 V N 3.344 123.150 119.914 -0.180 0.000 2.435 292 V HA 0.418 4.518 4.120 -0.033 0.000 0.290 292 V C 0.269 176.111 176.094 -0.420 0.000 1.030 292 V CA -0.486 61.611 62.300 -0.339 0.000 0.881 292 V CB 1.767 33.338 31.823 -0.421 0.000 0.983 292 V HN 0.701 nan 8.190 nan 0.000 0.445 293 T N 4.659 118.927 114.554 -0.476 0.000 2.829 293 T HA 0.620 4.950 4.350 -0.033 0.000 0.282 293 T C -0.971 173.368 174.700 -0.602 0.000 0.990 293 T CA -0.120 61.754 62.100 -0.376 0.000 1.028 293 T CB 0.604 69.347 68.868 -0.209 0.000 0.951 293 T HN 0.458 nan 8.240 nan 0.000 0.460 294 Y N 2.223 122.390 120.300 -0.222 0.000 2.331 294 Y HA 0.549 5.078 4.550 -0.034 0.000 0.334 294 Y C -0.159 175.688 175.900 -0.088 0.000 0.960 294 Y CA -1.083 56.816 58.100 -0.335 0.000 1.130 294 Y CB 1.028 38.885 38.460 -1.005 0.000 1.164 294 Y HN 0.366 nan 8.280 nan 0.000 0.458 295 L N 4.289 125.667 121.223 0.258 0.000 2.322 295 L HA 0.522 4.842 4.340 -0.033 0.000 0.281 295 L C -0.220 176.905 176.870 0.425 0.000 1.014 295 L CA -1.050 53.947 54.840 0.262 0.000 0.815 295 L CB 1.632 43.763 42.059 0.119 0.000 1.247 295 L HN 0.537 nan 8.230 nan 0.000 0.421 296 K N 2.857 123.442 120.400 0.308 0.000 2.219 296 K HA 0.154 4.454 4.320 -0.033 0.000 0.258 296 K C -1.543 175.107 176.600 0.083 0.000 1.008 296 K CA -1.456 54.897 56.287 0.110 0.000 0.928 296 K CB 0.691 33.085 32.500 -0.176 0.000 0.983 296 K HN 0.248 nan 8.250 nan 0.000 0.484 297 P HA -0.191 nan 4.420 nan 0.000 0.217 297 P C 0.811 178.129 177.300 0.031 0.000 1.151 297 P CA 1.340 64.479 63.100 0.066 0.000 0.849 297 P CB 0.126 31.871 31.700 0.075 0.000 0.787 298 G N -1.670 107.131 108.800 0.002 0.000 3.284 298 G HA2 0.338 4.278 3.960 -0.033 0.000 0.236 298 G HA3 0.338 4.278 3.960 -0.033 0.000 0.236 298 G C 0.407 175.305 174.900 -0.002 0.000 1.158 298 G CA 0.172 45.270 45.100 -0.005 0.000 0.774 298 G HN 0.407 nan 8.290 nan 0.000 0.545 299 A N 0.400 123.227 122.820 0.011 0.000 2.483 299 A HA 0.646 4.946 4.320 -0.033 0.000 0.238 299 A C 1.061 178.651 177.584 0.010 0.000 1.070 299 A CA 0.295 52.340 52.037 0.014 0.000 0.770 299 A CB 0.214 19.236 19.000 0.037 0.000 1.008 299 A HN 1.043 nan 8.150 nan 0.000 0.497 300 A N 1.048 123.870 122.820 0.004 0.000 2.466 300 A HA 0.515 4.815 4.320 -0.033 0.000 0.238 300 A C 0.964 178.551 177.584 0.005 0.000 1.074 300 A CA 0.333 52.371 52.037 0.003 0.000 0.774 300 A CB -0.368 18.633 19.000 0.001 0.000 1.015 300 A HN 2.141 nan 8.150 nan 0.000 0.498 301 A N 0.000 122.823 122.820 0.005 0.000 2.254 301 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 301 A CA 0.000 52.040 52.037 0.005 0.000 0.836 301 A CB 0.000 19.003 19.000 0.005 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486