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 1miw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPPFQEALGI IQQLKQHGYD AYFVGGAVRD LLLGRPIGDV DIATSALPED DATA SEQUENCE VXAIFPKTID VGSKHGTVVV VHKGKAYEVT TFKTDGXXXX XXXXXSVTFV DATA SEQUENCE RSLEEDLKRR DFTXNAIAXD EYGTIIDPFG GREAIRRRII RTVGEAEKRF DATA SEQUENCE REDALRXXRA VRFVSELGFA LAPDTEQAIV QNAPLLAHIS VERXTXEXEK DATA SEQUENCE LLGGPFAARA LPLLAETGLN AYLPGLAGKE KQLRLAAAYR WPWLAAREER DATA SEQUENCE WALLCHALGV QESRPFLRAW KLPNKVVDEA GAILTALADI PRPEAWTNEQ DATA SEQUENCE LFSAGLERAL SVETVRAAFT GAPPGPWHEK LRRRFASLPI KTKGELAVNG DATA SEQUENCE KDVIEWVGKP AGPWVKEALD AIWRAVVNGE VENEKERIYA WLXERNRTRE DATA SEQUENCE KNC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.669 176.600 0.115 0.000 0.988 2 K CA 0.000 56.373 56.287 0.143 0.000 0.838 2 K CB 0.000 32.612 32.500 0.187 0.000 1.064 3 P HA -0.162 nan 4.420 nan 0.000 0.216 3 P C -1.574 175.713 177.300 -0.022 0.000 1.154 3 P CA 2.233 65.349 63.100 0.027 0.000 0.865 3 P CB -0.809 30.898 31.700 0.013 0.000 0.789 4 P HA -0.155 nan 4.420 nan 0.000 0.216 4 P C 1.120 178.203 177.300 -0.361 0.000 1.150 4 P CA 1.401 64.330 63.100 -0.285 0.000 0.837 4 P CB -0.487 30.903 31.700 -0.516 0.000 0.786 5 F N -1.500 118.360 119.950 -0.150 0.000 2.473 5 F HA 0.001 4.529 4.527 0.002 0.000 0.294 5 F C 2.626 178.389 175.800 -0.061 0.000 1.103 5 F CA 0.392 58.200 58.000 -0.320 0.000 1.442 5 F CB -0.786 37.852 39.000 -0.604 0.000 1.097 5 F HN -0.167 nan 8.300 nan 0.000 0.547 6 Q N 1.443 121.339 119.800 0.159 0.000 2.045 6 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 6 Q C 1.725 177.811 176.000 0.143 0.000 0.991 6 Q CA 2.385 58.273 55.803 0.143 0.000 0.851 6 Q CB -0.246 28.551 28.738 0.099 0.000 0.911 6 Q HN 0.491 nan 8.270 nan 0.000 0.418 7 E N -0.529 119.745 120.200 0.124 0.000 2.152 7 E HA -0.047 4.304 4.350 0.002 0.000 0.192 7 E C 1.814 178.518 176.600 0.173 0.000 0.983 7 E CA 0.925 57.413 56.400 0.147 0.000 0.818 7 E CB -0.264 29.522 29.700 0.144 0.000 0.758 7 E HN 0.464 nan 8.360 nan 0.000 0.467 8 A N 1.137 124.026 122.820 0.116 0.000 2.121 8 A HA -0.098 4.224 4.320 0.002 0.000 0.218 8 A C 2.002 179.608 177.584 0.037 0.000 1.154 8 A CA 0.508 52.491 52.037 -0.090 0.000 0.679 8 A CB -0.381 18.605 19.000 -0.024 0.000 0.795 8 A HN 0.156 nan 8.150 nan 0.000 0.458 9 L N 0.326 121.679 121.223 0.216 0.000 2.034 9 L HA -0.216 4.125 4.340 0.002 0.000 0.217 9 L C 2.520 179.373 176.870 -0.028 0.000 1.077 9 L CA 2.057 56.978 54.840 0.135 0.000 0.769 9 L CB -1.440 40.702 42.059 0.139 0.000 0.890 9 L HN 0.402 nan 8.230 nan 0.000 0.435 10 G N -0.184 108.624 108.800 0.013 0.000 2.574 10 G HA2 -0.340 3.621 3.960 0.002 0.000 0.220 10 G HA3 -0.340 3.621 3.960 0.002 0.000 0.220 10 G C 1.612 176.378 174.900 -0.223 0.000 1.173 10 G CA 1.362 46.447 45.100 -0.026 0.000 0.772 10 G HN 0.460 nan 8.290 nan 0.000 0.585 11 I N 0.967 121.227 120.570 -0.516 0.000 2.118 11 I HA -0.208 3.964 4.170 0.002 0.000 0.241 11 I C 2.843 178.868 176.117 -0.153 0.000 1.070 11 I CA 1.223 62.275 61.300 -0.412 0.000 1.327 11 I CB -0.689 36.934 38.000 -0.628 0.000 1.034 11 I HN 0.168 nan 8.210 nan 0.000 0.405 12 I N 0.586 121.003 120.570 -0.254 0.000 2.099 12 I HA -0.324 3.847 4.170 0.002 0.000 0.239 12 I C 2.650 178.670 176.117 -0.161 0.000 1.066 12 I CA 1.784 62.921 61.300 -0.271 0.000 1.324 12 I CB -1.158 36.584 38.000 -0.430 0.000 1.037 12 I HN 0.370 nan 8.210 nan 0.000 0.401 13 Q N 0.320 120.040 119.800 -0.134 0.000 2.112 13 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 13 Q C 2.336 178.314 176.000 -0.035 0.000 0.987 13 Q CA 1.890 57.640 55.803 -0.089 0.000 0.858 13 Q CB -0.129 28.575 28.738 -0.057 0.000 0.905 13 Q HN 0.518 nan 8.270 nan 0.000 0.420 14 Q N -0.088 119.721 119.800 0.015 0.000 2.079 14 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 14 Q C 2.096 178.155 176.000 0.098 0.000 0.974 14 Q CA 1.000 56.832 55.803 0.049 0.000 0.840 14 Q CB -0.006 28.761 28.738 0.048 0.000 0.898 14 Q HN 0.373 nan 8.270 nan 0.000 0.430 15 L N 0.480 121.763 121.223 0.099 0.000 2.083 15 L HA -0.228 4.114 4.340 0.002 0.000 0.209 15 L C 2.390 179.356 176.870 0.161 0.000 1.083 15 L CA 1.196 56.107 54.840 0.118 0.000 0.752 15 L CB -0.272 41.805 42.059 0.031 0.000 0.899 15 L HN 0.119 nan 8.230 nan 0.000 0.433 16 K N -0.372 120.050 120.400 0.037 0.000 2.057 16 K HA -0.179 4.143 4.320 0.002 0.000 0.206 16 K C 2.164 178.760 176.600 -0.007 0.000 1.050 16 K CA 1.278 57.565 56.287 -0.000 0.000 0.935 16 K CB -0.049 32.411 32.500 -0.066 0.000 0.715 16 K HN 0.363 nan 8.250 nan 0.000 0.439 17 Q N -0.377 119.404 119.800 -0.033 0.000 2.170 17 Q HA -0.128 4.214 4.340 0.002 0.000 0.203 17 Q C 1.274 177.157 176.000 -0.194 0.000 0.976 17 Q CA 1.074 56.804 55.803 -0.122 0.000 0.858 17 Q CB 0.062 28.694 28.738 -0.177 0.000 0.907 17 Q HN 0.391 nan 8.270 nan 0.000 0.433 18 H N -0.993 118.069 119.070 -0.012 0.000 2.547 18 H HA 0.148 4.705 4.556 0.002 0.000 0.274 18 H C 0.510 175.734 175.328 -0.174 0.000 1.024 18 H CA 0.733 56.772 56.048 -0.015 0.000 1.155 18 H CB 0.156 29.993 29.762 0.124 0.000 1.344 18 H HN 0.383 nan 8.280 nan 0.000 0.598 19 G N 0.647 109.396 108.800 -0.084 0.000 2.353 19 G HA2 -0.308 3.654 3.960 0.002 0.000 0.294 19 G HA3 -0.308 3.654 3.960 0.002 0.000 0.294 19 G C -0.062 174.631 174.900 -0.345 0.000 1.077 19 G CA 0.318 45.299 45.100 -0.198 0.000 1.098 19 G HN 0.503 nan 8.290 nan 0.000 0.511 20 Y N -0.499 119.791 120.300 -0.016 0.000 2.673 20 Y HA 0.351 4.902 4.550 0.002 0.000 0.278 20 Y C 1.181 177.060 175.900 -0.036 0.000 1.127 20 Y CA 0.598 58.678 58.100 -0.034 0.000 1.261 20 Y CB 0.803 39.225 38.460 -0.064 0.000 1.412 20 Y HN 0.495 nan 8.280 nan 0.000 0.496 21 D N -0.006 120.444 120.400 0.083 0.000 7.320 21 D HA 0.063 4.704 4.640 0.002 0.000 0.246 21 D C -0.984 175.266 176.300 -0.083 0.000 2.057 21 D CA 0.637 54.628 54.000 -0.015 0.000 1.893 21 D CB -0.581 40.293 40.800 0.123 0.000 0.755 21 D HN 0.440 nan 8.370 nan 0.000 0.463 22 A N 2.837 125.439 122.820 -0.364 0.000 2.572 22 A HA 0.799 5.121 4.320 0.002 0.000 0.295 22 A C -1.568 175.561 177.584 -0.758 0.000 1.072 22 A CA -0.690 51.137 52.037 -0.350 0.000 0.691 22 A CB 1.327 20.163 19.000 -0.272 0.000 1.291 22 A HN 0.352 nan 8.150 nan 0.000 0.404 23 Y N -0.775 119.507 120.300 -0.030 0.000 2.581 23 Y HA 0.622 5.173 4.550 0.002 0.000 0.345 23 Y C -0.503 175.344 175.900 -0.089 0.000 1.036 23 Y CA -0.792 57.264 58.100 -0.074 0.000 1.042 23 Y CB 1.758 40.272 38.460 0.090 0.000 1.289 23 Y HN 0.613 nan 8.280 nan 0.000 0.471 24 F N 2.392 122.490 119.950 0.247 0.000 2.410 24 F HA 0.527 5.056 4.527 0.003 0.000 0.348 24 F C 0.330 176.268 175.800 0.230 0.000 1.106 24 F CA -0.576 57.561 58.000 0.228 0.000 1.163 24 F CB 0.836 39.945 39.000 0.181 0.000 1.129 24 F HN 0.237 nan 8.300 nan 0.000 0.516 25 V N 0.506 120.672 119.914 0.420 0.000 3.158 25 V HA 1.041 5.162 4.120 0.002 0.000 0.311 25 V C 0.038 176.288 176.094 0.260 0.000 1.181 25 V CA -0.431 62.044 62.300 0.292 0.000 1.054 25 V CB 0.976 32.948 31.823 0.248 0.000 1.085 25 V HN 1.199 nan 8.190 nan 0.000 0.446 26 G N 0.230 109.147 108.800 0.195 0.000 2.725 26 G HA2 0.198 4.159 3.960 0.002 0.000 0.220 26 G HA3 0.198 4.159 3.960 0.002 0.000 0.220 26 G C 0.759 175.751 174.900 0.154 0.000 1.357 26 G CA -0.016 45.185 45.100 0.168 0.000 0.866 26 G HN 2.196 nan 8.290 nan 0.000 0.548 27 G N -0.340 108.540 108.800 0.132 0.000 2.550 27 G HA2 0.118 4.079 3.960 0.002 0.000 0.222 27 G HA3 0.118 4.079 3.960 0.002 0.000 0.222 27 G C 2.121 177.090 174.900 0.116 0.000 1.113 27 G CA 3.163 48.325 45.100 0.103 0.000 0.748 27 G HN 2.074 nan 8.290 nan 0.000 0.585 28 A N -0.053 122.858 122.820 0.151 0.000 1.930 28 A HA 0.116 4.438 4.320 0.002 0.000 0.217 28 A C 2.617 180.398 177.584 0.328 0.000 1.175 28 A CA 1.822 53.962 52.037 0.172 0.000 0.627 28 A CB -0.471 18.588 19.000 0.098 0.000 0.815 28 A HN 0.302 nan 8.150 nan 0.000 0.443 29 V N 0.171 120.266 119.914 0.303 0.000 2.295 29 V HA -0.256 3.866 4.120 0.002 0.000 0.246 29 V C 2.580 178.757 176.094 0.139 0.000 1.049 29 V CA 2.189 64.614 62.300 0.208 0.000 1.024 29 V CB -0.914 31.002 31.823 0.155 0.000 0.648 29 V HN 0.653 nan 8.190 nan 0.000 0.447 30 R N 0.393 120.961 120.500 0.113 0.000 2.103 30 R HA -0.234 4.107 4.340 0.002 0.000 0.234 30 R C 2.175 178.523 176.300 0.080 0.000 1.132 30 R CA 2.489 58.633 56.100 0.075 0.000 0.925 30 R CB -0.696 29.613 30.300 0.016 0.000 0.842 30 R HN 0.529 nan 8.270 nan 0.000 0.430 31 D N 0.878 121.324 120.400 0.076 0.000 2.192 31 D HA -0.252 4.389 4.640 0.002 0.000 0.189 31 D C 1.914 178.275 176.300 0.102 0.000 1.007 31 D CA 1.579 55.625 54.000 0.076 0.000 0.859 31 D CB -0.547 40.292 40.800 0.066 0.000 0.936 31 D HN 0.226 nan 8.370 nan 0.000 0.447 32 L N 0.811 122.123 121.223 0.148 0.000 1.990 32 L HA -0.187 4.154 4.340 0.002 0.000 0.213 32 L C 2.293 179.225 176.870 0.103 0.000 1.072 32 L CA 1.616 56.553 54.840 0.161 0.000 0.755 32 L CB -0.835 41.347 42.059 0.204 0.000 0.889 32 L HN 0.063 nan 8.230 nan 0.000 0.432 33 L N -1.435 119.842 121.223 0.090 0.000 2.072 33 L HA -0.154 4.188 4.340 0.002 0.000 0.205 33 L C 2.431 179.353 176.870 0.087 0.000 1.079 33 L CA 0.786 55.671 54.840 0.075 0.000 0.752 33 L CB -0.648 41.453 42.059 0.071 0.000 0.906 33 L HN 0.309 nan 8.230 nan 0.000 0.436 34 L N 0.418 121.703 121.223 0.104 0.000 2.362 34 L HA -0.007 4.334 4.340 0.002 0.000 0.219 34 L C 1.484 178.416 176.870 0.103 0.000 1.134 34 L CA 1.501 56.416 54.840 0.125 0.000 0.807 34 L CB -0.556 41.584 42.059 0.137 0.000 0.927 34 L HN 0.419 nan 8.230 nan 0.000 0.447 35 G N -0.851 108.001 108.800 0.086 0.000 2.176 35 G HA2 -0.319 3.642 3.960 0.002 0.000 0.253 35 G HA3 -0.319 3.642 3.960 0.002 0.000 0.253 35 G C 0.726 175.668 174.900 0.070 0.000 0.979 35 G CA 0.315 45.461 45.100 0.075 0.000 0.641 35 G HN 0.399 nan 8.290 nan 0.000 0.530 36 R N 0.756 121.298 120.500 0.070 0.000 2.774 36 R HA 0.409 4.751 4.340 0.002 0.000 0.269 36 R C -1.991 174.335 176.300 0.044 0.000 1.068 36 R CA -1.169 54.965 56.100 0.056 0.000 1.180 36 R CB 0.136 30.465 30.300 0.049 0.000 1.077 36 R HN 0.085 nan 8.270 nan 0.000 0.513 37 P HA -0.006 nan 4.420 nan 0.000 0.265 37 P C -0.584 176.718 177.300 0.003 0.000 1.193 37 P CA 0.440 63.547 63.100 0.012 0.000 0.765 37 P CB 0.360 32.062 31.700 0.003 0.000 0.823 38 I N 2.579 123.138 120.570 -0.019 0.000 2.452 38 I HA 0.114 4.285 4.170 0.002 0.000 0.287 38 I C 1.621 177.701 176.117 -0.061 0.000 1.079 38 I CA 0.056 61.331 61.300 -0.042 0.000 1.387 38 I CB 0.577 38.508 38.000 -0.115 0.000 1.404 38 I HN 0.468 nan 8.210 nan 0.000 0.522 39 G N 5.510 114.293 108.800 -0.027 0.000 2.467 39 G HA2 0.012 3.973 3.960 0.002 0.000 0.243 39 G HA3 0.012 3.973 3.960 0.002 0.000 0.243 39 G C -0.413 174.454 174.900 -0.056 0.000 1.521 39 G CA -0.243 44.844 45.100 -0.022 0.000 1.055 39 G HN 0.741 nan 8.290 nan 0.000 0.553 40 D N -1.232 119.151 120.400 -0.028 0.000 2.175 40 D HA 0.352 4.993 4.640 0.002 0.000 0.248 40 D C -0.054 176.240 176.300 -0.010 0.000 1.047 40 D CA -0.724 53.243 54.000 -0.056 0.000 0.883 40 D CB 1.547 42.296 40.800 -0.085 0.000 1.180 40 D HN 0.160 nan 8.370 nan 0.000 0.438 41 V N 2.360 122.265 119.914 -0.014 0.000 2.508 41 V HA 0.177 4.298 4.120 0.002 0.000 0.281 41 V C 0.027 176.282 176.094 0.269 0.000 1.041 41 V CA 0.037 62.395 62.300 0.096 0.000 1.016 41 V CB 0.673 32.552 31.823 0.093 0.000 0.984 41 V HN 0.566 nan 8.190 nan 0.000 0.478 42 D N 3.997 124.575 120.400 0.297 0.000 2.340 42 D HA 0.630 5.271 4.640 0.002 0.000 0.240 42 D C -0.522 175.965 176.300 0.311 0.000 1.001 42 D CA -0.295 53.870 54.000 0.275 0.000 0.888 42 D CB 2.660 43.584 40.800 0.206 0.000 1.310 42 D HN 0.306 nan 8.370 nan 0.000 0.474 43 I N 1.073 121.759 120.570 0.194 0.000 2.436 43 I HA 0.496 4.667 4.170 0.002 0.000 0.289 43 I C -0.313 175.856 176.117 0.087 0.000 1.010 43 I CA -0.632 60.734 61.300 0.109 0.000 1.098 43 I CB 1.839 39.813 38.000 -0.044 0.000 1.266 43 I HN 0.307 nan 8.210 nan 0.000 0.434 44 A N 4.264 127.179 122.820 0.160 0.000 2.324 44 A HA 0.862 5.184 4.320 0.002 0.000 0.330 44 A C -0.325 177.279 177.584 0.034 0.000 1.165 44 A CA -0.398 51.747 52.037 0.180 0.000 0.813 44 A CB 1.602 20.869 19.000 0.444 0.000 1.197 44 A HN 0.622 nan 8.150 nan 0.000 0.484 45 T N -0.851 113.418 114.554 -0.474 0.000 2.841 45 T HA 0.457 4.809 4.350 0.002 0.000 0.296 45 T C 1.071 174.917 174.700 -1.423 0.000 1.166 45 T CA 0.351 62.015 62.100 -0.725 0.000 1.007 45 T CB 1.282 69.921 68.868 -0.382 0.000 1.253 45 T HN 1.346 nan 8.240 nan 0.000 0.511 46 S N 1.066 116.254 115.700 -0.854 0.000 2.501 46 S HA 0.397 4.868 4.470 0.002 0.000 0.220 46 S C 1.103 175.568 174.600 -0.224 0.000 0.997 46 S CA 0.300 58.230 58.200 -0.451 0.000 0.919 46 S CB -0.421 62.833 63.200 0.090 0.000 0.778 46 S HN 1.071 nan 8.310 nan 0.000 0.523 47 A N 1.928 124.550 122.820 -0.329 0.000 2.511 47 A HA 0.528 4.849 4.320 0.002 0.000 0.242 47 A C 0.173 177.465 177.584 -0.486 0.000 1.069 47 A CA -0.393 51.272 52.037 -0.619 0.000 0.763 47 A CB -0.175 18.116 19.000 -1.182 0.000 1.001 47 A HN 0.561 nan 8.150 nan 0.000 0.498 48 L N 3.654 124.631 121.223 -0.409 0.000 2.436 48 L HA 0.224 4.566 4.340 0.002 0.000 0.265 48 L C -1.268 175.375 176.870 -0.379 0.000 1.168 48 L CA -1.514 53.059 54.840 -0.445 0.000 0.815 48 L CB 0.518 42.388 42.059 -0.314 0.000 1.109 48 L HN 0.502 nan 8.230 nan 0.000 0.462 49 P HA -0.228 nan 4.420 nan 0.000 0.218 49 P C 0.781 177.975 177.300 -0.177 0.000 1.154 49 P CA 1.337 64.292 63.100 -0.242 0.000 0.872 49 P CB 0.188 31.770 31.700 -0.197 0.000 0.790 50 E N -1.087 119.019 120.200 -0.157 0.000 2.274 50 E HA -0.122 4.230 4.350 0.002 0.000 0.194 50 E C 1.590 178.108 176.600 -0.137 0.000 0.996 50 E CA 0.880 57.212 56.400 -0.112 0.000 0.840 50 E CB -0.935 28.720 29.700 -0.074 0.000 0.772 50 E HN 0.357 nan 8.360 nan 0.000 0.491 51 D N 0.192 120.471 120.400 -0.202 0.000 2.137 51 D HA -0.027 4.614 4.640 0.002 0.000 0.202 51 D C 0.886 177.011 176.300 -0.291 0.000 0.970 51 D CA 0.393 54.231 54.000 -0.268 0.000 0.837 51 D CB 0.063 40.595 40.800 -0.446 0.000 0.981 51 D HN 0.005 nan 8.370 nan 0.000 0.475 55 I N 0.028 120.377 120.570 -0.367 0.000 2.406 55 I HA 0.058 4.229 4.170 0.002 0.000 0.249 55 I C 0.222 175.984 176.117 -0.593 0.000 1.122 55 I CA 1.101 62.011 61.300 -0.649 0.000 1.431 55 I CB -0.031 37.338 38.000 -1.052 0.000 1.087 55 I HN 0.269 nan 8.210 nan 0.000 0.424 56 F N 0.515 120.415 119.950 -0.083 0.000 2.443 56 F HA 0.304 4.832 4.527 0.003 0.000 0.335 56 F C -1.330 174.462 175.800 -0.013 0.000 1.104 56 F CA -2.119 55.863 58.000 -0.030 0.000 1.013 56 F CB 0.210 39.193 39.000 -0.029 0.000 1.136 56 F HN -0.258 nan 8.300 nan 0.000 0.470 57 P HA -0.160 nan 4.420 nan 0.000 0.210 57 P C -0.172 177.185 177.300 0.095 0.000 1.189 57 P CA 1.158 64.320 63.100 0.103 0.000 0.920 57 P CB 0.175 31.932 31.700 0.094 0.000 0.782 58 K N 0.174 120.636 120.400 0.104 0.000 2.227 58 K HA 0.414 4.736 4.320 0.002 0.000 0.280 58 K C -0.996 175.646 176.600 0.070 0.000 1.041 58 K CA 0.019 56.348 56.287 0.070 0.000 0.905 58 K CB 0.105 32.637 32.500 0.054 0.000 1.068 58 K HN -0.027 nan 8.250 nan 0.000 0.470 59 T N 4.372 118.953 114.554 0.046 0.000 2.952 59 T HA 0.496 4.847 4.350 0.002 0.000 0.305 59 T C -0.493 174.214 174.700 0.012 0.000 1.064 59 T CA -0.664 61.453 62.100 0.028 0.000 1.008 59 T CB 0.736 69.624 68.868 0.034 0.000 1.078 59 T HN 0.410 nan 8.240 nan 0.000 0.459 60 I N 2.024 122.595 120.570 0.002 0.000 2.362 60 I HA 0.269 4.440 4.170 0.002 0.000 0.289 60 I C -0.193 175.919 176.117 -0.008 0.000 0.994 60 I CA -0.745 60.554 61.300 -0.002 0.000 1.158 60 I CB 1.455 39.454 38.000 -0.001 0.000 1.315 60 I HN 0.586 nan 8.210 nan 0.000 0.451 61 D N 6.452 126.845 120.400 -0.011 0.000 2.416 61 D HA 0.100 4.742 4.640 0.002 0.000 0.240 61 D C 0.847 177.138 176.300 -0.016 0.000 1.250 61 D CA 0.098 54.085 54.000 -0.021 0.000 0.967 61 D CB 1.207 41.992 40.800 -0.026 0.000 1.059 61 D HN 0.262 nan 8.370 nan 0.000 0.512 62 V N 2.716 122.624 119.914 -0.011 0.000 2.379 62 V HA 0.149 4.270 4.120 0.002 0.000 0.243 62 V C 1.481 177.580 176.094 0.008 0.000 1.035 62 V CA 1.273 63.579 62.300 0.010 0.000 1.035 62 V CB 0.087 31.926 31.823 0.026 0.000 0.673 62 V HN 0.704 nan 8.190 nan 0.000 0.457 63 G N -0.414 108.356 108.800 -0.051 0.000 4.132 63 G HA2 0.278 4.239 3.960 0.002 0.000 0.269 63 G HA3 0.278 4.239 3.960 0.002 0.000 0.269 63 G C 0.482 175.154 174.900 -0.380 0.000 2.594 63 G CA 0.454 45.410 45.100 -0.240 0.000 0.600 63 G HN 0.239 nan 8.290 nan 0.000 0.341 64 S N 1.013 116.584 115.700 -0.215 0.000 2.474 64 S HA -0.109 4.362 4.470 0.002 0.000 0.235 64 S C 2.221 176.758 174.600 -0.104 0.000 0.997 64 S CA 0.947 59.064 58.200 -0.138 0.000 0.949 64 S CB -0.039 63.110 63.200 -0.085 0.000 0.766 64 S HN 0.532 nan 8.310 nan 0.000 0.517 65 K N 2.101 122.369 120.400 -0.220 0.000 2.211 65 K HA -0.186 4.136 4.320 0.002 0.000 0.204 65 K C 0.698 177.283 176.600 -0.025 0.000 1.047 65 K CA 1.807 58.022 56.287 -0.120 0.000 0.935 65 K CB -0.807 31.634 32.500 -0.098 0.000 0.728 65 K HN 0.873 nan 8.250 nan 0.000 0.452 66 H N -2.179 116.984 119.070 0.155 0.000 2.662 66 H HA 0.453 5.011 4.556 0.002 0.000 0.268 66 H C 0.850 176.343 175.328 0.275 0.000 1.152 66 H CA -0.111 56.036 56.048 0.165 0.000 1.072 66 H CB 1.043 30.857 29.762 0.087 0.000 1.660 66 H HN 0.336 nan 8.280 nan 0.000 0.584 67 G N 0.576 109.539 108.800 0.272 0.000 2.195 67 G HA2 -0.281 3.681 3.960 0.002 0.000 0.224 67 G HA3 -0.281 3.681 3.960 0.002 0.000 0.224 67 G C 0.261 175.169 174.900 0.013 0.000 0.990 67 G CA 0.053 45.264 45.100 0.185 0.000 0.639 67 G HN 0.430 nan 8.290 nan 0.000 0.514 68 T N 0.803 115.373 114.554 0.027 0.000 2.799 68 T HA 0.645 4.996 4.350 0.002 0.000 0.286 68 T C -0.394 174.289 174.700 -0.028 0.000 0.973 68 T CA -0.284 61.829 62.100 0.022 0.000 1.035 68 T CB 2.714 71.638 68.868 0.093 0.000 0.932 68 T HN 0.561 nan 8.240 nan 0.000 0.469 69 V N 3.410 123.303 119.914 -0.035 0.000 2.760 69 V HA 0.409 4.531 4.120 0.002 0.000 0.309 69 V C -0.426 175.650 176.094 -0.030 0.000 1.077 69 V CA -0.783 61.491 62.300 -0.042 0.000 0.910 69 V CB 2.462 34.245 31.823 -0.067 0.000 1.008 69 V HN 0.708 nan 8.190 nan 0.000 0.424 70 V N 5.632 125.535 119.914 -0.018 0.000 2.465 70 V HA 0.451 4.573 4.120 0.002 0.000 0.279 70 V C -0.223 175.856 176.094 -0.025 0.000 1.045 70 V CA -0.251 62.043 62.300 -0.010 0.000 0.938 70 V CB 1.890 33.713 31.823 -0.001 0.000 0.986 70 V HN 0.602 nan 8.190 nan 0.000 0.467 71 V N 6.125 126.016 119.914 -0.038 0.000 2.417 71 V HA 0.365 4.487 4.120 0.002 0.000 0.291 71 V C -0.093 176.016 176.094 0.025 0.000 1.024 71 V CA -0.671 61.572 62.300 -0.096 0.000 0.861 71 V CB 1.896 33.480 31.823 -0.399 0.000 0.985 71 V HN 0.579 nan 8.190 nan 0.000 0.436 72 V N 4.909 124.849 119.914 0.043 0.000 2.408 72 V HA 0.308 4.430 4.120 0.002 0.000 0.267 72 V C -0.292 175.894 176.094 0.154 0.000 1.047 72 V CA -0.237 62.119 62.300 0.093 0.000 0.937 72 V CB 0.538 32.393 31.823 0.053 0.000 0.999 72 V HN 0.933 nan 8.190 nan 0.000 0.472 73 H N 4.383 123.519 119.070 0.110 0.000 2.609 73 H HA 0.377 4.935 4.556 0.002 0.000 0.344 73 H C 0.316 175.723 175.328 0.132 0.000 1.040 73 H CA -0.913 55.184 56.048 0.081 0.000 1.216 73 H CB 0.934 30.670 29.762 -0.044 0.000 1.529 73 H HN 0.607 nan 8.280 nan 0.000 0.519 74 K N 3.906 124.077 120.400 -0.382 0.000 3.100 74 K HA -0.260 4.062 4.320 0.002 0.000 0.261 74 K C 0.642 177.203 176.600 -0.065 0.000 0.920 74 K CA 1.059 57.196 56.287 -0.250 0.000 0.683 74 K CB -1.488 30.803 32.500 -0.349 0.000 1.349 74 K HN 1.155 nan 8.250 nan 0.000 0.473 75 G N -0.285 108.505 108.800 -0.018 0.000 2.141 75 G HA2 -0.298 3.663 3.960 0.002 0.000 0.231 75 G HA3 -0.298 3.663 3.960 0.002 0.000 0.231 75 G C -0.249 174.649 174.900 -0.003 0.000 0.984 75 G CA 0.590 45.686 45.100 -0.007 0.000 0.660 75 G HN 0.401 nan 8.290 nan 0.000 0.525 76 K N -0.669 119.753 120.400 0.036 0.000 2.482 76 K HA 0.822 5.143 4.320 0.002 0.000 0.257 76 K C -0.364 176.155 176.600 -0.135 0.000 0.969 76 K CA -0.502 55.726 56.287 -0.098 0.000 0.842 76 K CB 2.103 34.448 32.500 -0.257 0.000 1.359 76 K HN 0.808 nan 8.250 nan 0.000 0.441 77 A N 1.631 124.299 122.820 -0.253 0.000 2.289 77 A HA 0.576 4.898 4.320 0.002 0.000 0.298 77 A C -1.391 175.999 177.584 -0.322 0.000 1.208 77 A CA -0.332 51.608 52.037 -0.161 0.000 0.845 77 A CB -0.104 18.833 19.000 -0.105 0.000 1.125 77 A HN 0.580 nan 8.150 nan 0.000 0.517 78 Y N 0.319 120.596 120.300 -0.038 0.000 2.485 78 Y HA 0.370 4.922 4.550 0.002 0.000 0.345 78 Y C 0.415 176.287 175.900 -0.046 0.000 0.998 78 Y CA -0.683 57.396 58.100 -0.035 0.000 1.059 78 Y CB 1.842 40.276 38.460 -0.043 0.000 1.234 78 Y HN 0.664 nan 8.280 nan 0.000 0.461 79 E N 2.257 122.541 120.200 0.141 0.000 2.052 79 E HA 0.312 4.663 4.350 0.002 0.000 0.283 79 E C -1.147 175.491 176.600 0.063 0.000 1.071 79 E CA -0.348 56.099 56.400 0.079 0.000 0.851 79 E CB 1.012 30.758 29.700 0.077 0.000 1.066 79 E HN 0.297 nan 8.360 nan 0.000 0.396 80 V N 3.692 123.606 119.914 -0.000 0.000 2.407 80 V HA 0.274 4.395 4.120 0.002 0.000 0.278 80 V C 0.092 176.159 176.094 -0.045 0.000 1.037 80 V CA -0.189 62.084 62.300 -0.046 0.000 0.900 80 V CB 1.793 33.538 31.823 -0.129 0.000 0.983 80 V HN 0.610 nan 8.190 nan 0.000 0.459 81 T N 2.864 117.398 114.554 -0.034 0.000 2.928 81 T HA 0.288 4.639 4.350 0.002 0.000 0.296 81 T C -0.054 174.595 174.700 -0.084 0.000 1.000 81 T CA -0.482 61.605 62.100 -0.023 0.000 0.989 81 T CB 1.423 70.337 68.868 0.078 0.000 1.005 81 T HN 0.650 nan 8.240 nan 0.000 0.442 82 T N 3.683 118.130 114.554 -0.179 0.000 2.934 82 T HA 0.195 4.546 4.350 0.002 0.000 0.306 82 T C 0.469 175.182 174.700 0.023 0.000 1.042 82 T CA 0.031 61.964 62.100 -0.278 0.000 1.145 82 T CB -0.157 68.397 68.868 -0.523 0.000 0.982 82 T HN 0.366 nan 8.240 nan 0.000 0.544 83 F N 3.168 123.181 119.950 0.106 0.000 2.629 83 F HA 0.154 4.683 4.527 0.002 0.000 0.377 83 F C 1.296 177.230 175.800 0.222 0.000 1.101 83 F CA -0.140 57.950 58.000 0.150 0.000 1.301 83 F CB 0.392 39.473 39.000 0.135 0.000 1.062 83 F HN 0.475 nan 8.300 nan 0.000 0.583 84 K N 0.512 121.134 120.400 0.370 0.000 2.512 84 K HA 0.607 4.929 4.320 0.002 0.000 0.263 84 K C -1.537 175.149 176.600 0.143 0.000 0.966 84 K CA -1.046 55.404 56.287 0.272 0.000 0.851 84 K CB 2.030 34.692 32.500 0.269 0.000 1.395 84 K HN 0.342 nan 8.250 nan 0.000 0.440 85 T N 1.420 116.019 114.554 0.075 0.000 2.842 85 T HA 0.115 4.466 4.350 0.002 0.000 0.308 85 T C -0.711 173.988 174.700 -0.003 0.000 1.041 85 T CA -0.577 61.541 62.100 0.030 0.000 0.964 85 T CB 0.765 69.647 68.868 0.023 0.000 0.972 85 T HN 0.491 nan 8.240 nan 0.000 0.460 86 D N 3.648 124.045 120.400 -0.004 0.000 2.895 86 D HA 0.151 4.792 4.640 0.002 0.000 0.235 86 D C 1.520 177.803 176.300 -0.028 0.000 1.205 86 D CA 0.737 54.728 54.000 -0.016 0.000 1.047 86 D CB -0.833 39.956 40.800 -0.018 0.000 1.192 86 D HN 0.901 nan 8.370 nan 0.000 0.437 98 V N 1.481 121.308 119.914 -0.144 0.000 2.715 98 V HA 0.753 4.875 4.120 0.002 0.000 0.310 98 V C -0.212 175.656 176.094 -0.377 0.000 1.054 98 V CA -0.431 61.739 62.300 -0.217 0.000 0.928 98 V CB 2.196 33.900 31.823 -0.199 0.000 1.007 98 V HN 1.054 nan 8.190 nan 0.000 0.437 99 T N 4.568 118.949 114.554 -0.288 0.000 2.779 99 T HA 0.592 4.943 4.350 0.002 0.000 0.280 99 T C -0.507 174.081 174.700 -0.187 0.000 0.987 99 T CA -0.077 61.868 62.100 -0.257 0.000 0.966 99 T CB 0.470 69.285 68.868 -0.088 0.000 0.933 99 T HN 0.296 nan 8.240 nan 0.000 0.442 100 F N 2.621 122.610 119.950 0.065 0.000 2.384 100 F HA 0.540 5.069 4.527 0.002 0.000 0.338 100 F C 0.980 176.843 175.800 0.105 0.000 1.103 100 F CA -0.823 57.228 58.000 0.086 0.000 1.157 100 F CB 0.878 39.914 39.000 0.059 0.000 1.167 100 F HN 0.350 nan 8.300 nan 0.000 0.529 101 V N 1.238 121.366 119.914 0.357 0.000 3.165 101 V HA 0.601 4.723 4.120 0.002 0.000 0.307 101 V C 0.062 176.355 176.094 0.331 0.000 1.281 101 V CA -1.034 61.429 62.300 0.272 0.000 1.056 101 V CB 2.050 33.990 31.823 0.196 0.000 1.178 101 V HN 0.764 nan 8.190 nan 0.000 0.475 102 R N -0.364 120.307 120.500 0.286 0.000 2.476 102 R HA 0.394 4.735 4.340 0.002 0.000 0.276 102 R C 0.606 177.086 176.300 0.300 0.000 0.941 102 R CA 0.371 56.682 56.100 0.352 0.000 1.088 102 R CB 0.808 31.242 30.300 0.222 0.000 1.216 102 R HN 0.769 nan 8.270 nan 0.000 0.533 103 S N 0.683 116.462 115.700 0.131 0.000 2.422 103 S HA 0.097 4.568 4.470 0.002 0.000 0.298 103 S C 0.944 175.262 174.600 -0.470 0.000 1.118 103 S CA -0.597 57.552 58.200 -0.085 0.000 1.083 103 S CB 0.909 64.087 63.200 -0.036 0.000 0.971 103 S HN 0.305 nan 8.310 nan 0.000 0.478 104 L N 5.393 126.184 121.223 -0.719 0.000 2.083 104 L HA 0.061 4.402 4.340 0.002 0.000 0.209 104 L C 2.208 178.787 176.870 -0.485 0.000 1.083 104 L CA 1.951 56.168 54.840 -1.038 0.000 0.752 104 L CB -0.612 40.942 42.059 -0.842 0.000 0.899 104 L HN 0.875 nan 8.230 nan 0.000 0.433 105 E N -0.567 119.462 120.200 -0.285 0.000 2.085 105 E HA -0.244 4.107 4.350 0.002 0.000 0.194 105 E C 1.976 178.574 176.600 -0.003 0.000 0.994 105 E CA 1.277 57.614 56.400 -0.106 0.000 0.801 105 E CB 0.028 29.670 29.700 -0.097 0.000 0.743 105 E HN 0.541 nan 8.360 nan 0.000 0.453 106 E N 0.627 120.796 120.200 -0.052 0.000 2.110 106 E HA -0.199 4.153 4.350 0.002 0.000 0.193 106 E C 1.695 178.295 176.600 -0.001 0.000 0.988 106 E CA 1.211 57.611 56.400 -0.000 0.000 0.804 106 E CB -0.271 29.436 29.700 0.012 0.000 0.745 106 E HN 0.330 nan 8.360 nan 0.000 0.458 107 D N -0.131 120.239 120.400 -0.050 0.000 2.178 107 D HA -0.079 4.562 4.640 0.002 0.000 0.202 107 D C 2.023 178.335 176.300 0.020 0.000 0.974 107 D CA 0.624 54.636 54.000 0.020 0.000 0.841 107 D CB 0.093 40.928 40.800 0.059 0.000 0.953 107 D HN 0.083 nan 8.370 nan 0.000 0.478 108 L N -0.067 121.165 121.223 0.015 0.000 2.127 108 L HA 0.003 4.345 4.340 0.002 0.000 0.203 108 L C 2.505 179.310 176.870 -0.108 0.000 1.080 108 L CA 0.549 55.417 54.840 0.047 0.000 0.768 108 L CB -0.466 41.718 42.059 0.209 0.000 0.924 108 L HN -0.018 nan 8.230 nan 0.000 0.444 109 K N 1.445 121.784 120.400 -0.103 0.000 2.228 109 K HA -0.221 4.100 4.320 0.002 0.000 0.205 109 K C 1.895 178.321 176.600 -0.292 0.000 1.045 109 K CA 1.734 57.805 56.287 -0.361 0.000 0.931 109 K CB 0.046 32.506 32.500 -0.068 0.000 0.727 109 K HN 0.367 nan 8.250 nan 0.000 0.458 110 R N -0.057 120.350 120.500 -0.154 0.000 2.359 110 R HA 0.118 4.459 4.340 0.002 0.000 0.231 110 R C 0.105 176.334 176.300 -0.120 0.000 0.913 110 R CA -0.141 55.891 56.100 -0.114 0.000 1.075 110 R CB 0.130 30.404 30.300 -0.043 0.000 1.087 110 R HN -0.068 nan 8.270 nan 0.000 0.515 111 R N 1.138 121.545 120.500 -0.154 0.000 2.549 111 R HA 0.101 4.442 4.340 0.002 0.000 0.267 111 R C 0.068 176.236 176.300 -0.220 0.000 1.045 111 R CA -0.213 55.811 56.100 -0.127 0.000 1.115 111 R CB 0.636 30.893 30.300 -0.072 0.000 1.121 111 R HN 0.173 nan 8.270 nan 0.000 0.543 112 D N 0.875 121.112 120.400 -0.272 0.000 2.077 112 D HA -0.118 4.523 4.640 0.002 0.000 0.196 112 D C 0.231 176.010 176.300 -0.868 0.000 0.986 112 D CA 1.421 55.034 54.000 -0.645 0.000 0.829 112 D CB -0.118 40.179 40.800 -0.838 0.000 0.983 112 D HN 0.302 nan 8.370 nan 0.000 0.453 113 F N -0.121 119.827 119.950 -0.003 0.000 2.593 113 F HA 0.419 4.947 4.527 0.003 0.000 0.320 113 F C 1.007 176.785 175.800 -0.036 0.000 1.060 113 F CA -1.306 56.682 58.000 -0.020 0.000 0.940 113 F CB 1.463 40.453 39.000 -0.017 0.000 1.268 113 F HN -0.207 nan 8.300 nan 0.000 0.475 117 A N 0.723 123.590 122.820 0.078 0.000 2.713 117 A HA 0.510 4.831 4.320 0.002 0.000 0.296 117 A C 0.397 178.066 177.584 0.140 0.000 1.255 117 A CA -0.210 51.882 52.037 0.091 0.000 0.955 117 A CB -0.180 18.846 19.000 0.044 0.000 1.149 117 A HN 0.111 nan 8.150 nan 0.000 0.538 118 I N -0.699 119.940 120.570 0.115 0.000 3.062 118 I HA 0.720 4.892 4.170 0.002 0.000 0.318 118 I C 0.606 176.782 176.117 0.097 0.000 1.026 118 I CA -0.602 60.758 61.300 0.099 0.000 1.096 118 I CB 1.766 39.817 38.000 0.085 0.000 1.348 118 I HN 0.249 nan 8.210 nan 0.000 0.543 122 E N -0.430 119.626 120.200 -0.241 0.000 2.273 122 E HA -0.254 4.097 4.350 0.002 0.000 0.198 122 E C 0.339 176.708 176.600 -0.385 0.000 1.002 122 E CA 1.375 57.543 56.400 -0.387 0.000 0.828 122 E CB -0.464 28.871 29.700 -0.608 0.000 0.747 122 E HN 0.542 nan 8.360 nan 0.000 0.491 123 Y N -0.570 119.759 120.300 0.050 0.000 2.468 123 Y HA 0.365 4.916 4.550 0.002 0.000 0.268 123 Y C 1.515 177.444 175.900 0.048 0.000 1.177 123 Y CA 0.023 58.151 58.100 0.047 0.000 1.265 123 Y CB 1.193 39.674 38.460 0.035 0.000 1.103 123 Y HN 0.230 nan 8.280 nan 0.000 0.522 124 G N 0.141 109.030 108.800 0.148 0.000 2.157 124 G HA2 -0.265 3.696 3.960 0.002 0.000 0.239 124 G HA3 -0.265 3.696 3.960 0.002 0.000 0.239 124 G C 0.108 175.055 174.900 0.079 0.000 0.982 124 G CA 0.121 45.269 45.100 0.081 0.000 0.650 124 G HN 0.238 nan 8.290 nan 0.000 0.527 125 T N 2.352 116.983 114.554 0.128 0.000 2.814 125 T HA 0.470 4.822 4.350 0.002 0.000 0.297 125 T C 0.833 175.578 174.700 0.074 0.000 0.956 125 T CA -0.145 62.014 62.100 0.099 0.000 1.123 125 T CB 1.061 70.006 68.868 0.128 0.000 0.902 125 T HN 0.186 nan 8.240 nan 0.000 0.528 126 I N 4.431 125.024 120.570 0.039 0.000 2.505 126 I HA 0.178 4.349 4.170 0.002 0.000 0.287 126 I C 0.433 176.557 176.117 0.013 0.000 1.104 126 I CA -0.878 60.437 61.300 0.026 0.000 1.387 126 I CB -0.425 37.583 38.000 0.014 0.000 1.404 126 I HN 0.564 nan 8.210 nan 0.000 0.528 127 I N 6.542 127.113 120.570 0.003 0.000 2.312 127 I HA 0.167 4.338 4.170 0.002 0.000 0.290 127 I C -0.044 176.040 176.117 -0.054 0.000 1.008 127 I CA 0.117 61.386 61.300 -0.051 0.000 1.226 127 I CB 0.796 38.728 38.000 -0.114 0.000 1.371 127 I HN 0.426 nan 8.210 nan 0.000 0.468 128 D N 8.340 128.699 120.400 -0.069 0.000 2.468 128 D HA 0.337 4.978 4.640 0.002 0.000 0.272 128 D C -2.013 174.202 176.300 -0.140 0.000 1.221 128 D CA -1.564 52.405 54.000 -0.052 0.000 0.860 128 D CB 1.196 41.988 40.800 -0.012 0.000 1.190 128 D HN 0.155 nan 8.370 nan 0.000 0.509 129 P HA 0.185 nan 4.420 nan 0.000 0.240 129 P C 0.362 177.177 177.300 -0.808 0.000 1.190 129 P CA 0.333 63.069 63.100 -0.607 0.000 0.781 129 P CB 0.059 31.252 31.700 -0.846 0.000 0.931 130 F N -1.337 118.598 119.950 -0.025 0.000 2.654 130 F HA 0.453 4.981 4.527 0.002 0.000 0.303 130 F C 1.415 177.212 175.800 -0.006 0.000 1.099 130 F CA -0.119 57.871 58.000 -0.016 0.000 1.270 130 F CB -0.214 38.777 39.000 -0.015 0.000 1.024 130 F HN -0.102 nan 8.300 nan 0.000 0.548 131 G N 0.875 109.723 108.800 0.081 0.000 2.225 131 G HA2 -0.255 3.707 3.960 0.002 0.000 0.264 131 G HA3 -0.255 3.707 3.960 0.002 0.000 0.264 131 G C 1.276 176.224 174.900 0.080 0.000 1.060 131 G CA 0.184 45.319 45.100 0.058 0.000 0.833 131 G HN 0.649 nan 8.290 nan 0.000 0.498 132 G N -0.171 108.690 108.800 0.103 0.000 2.402 132 G HA2 -0.129 3.833 3.960 0.002 0.000 0.216 132 G HA3 -0.129 3.833 3.960 0.002 0.000 0.216 132 G C 1.546 176.491 174.900 0.075 0.000 1.162 132 G CA 1.388 46.549 45.100 0.103 0.000 0.777 132 G HN 0.666 nan 8.290 nan 0.000 0.539 133 R N -0.100 120.434 120.500 0.056 0.000 2.117 133 R HA -0.101 4.240 4.340 0.002 0.000 0.243 133 R C 2.463 178.777 176.300 0.023 0.000 1.143 133 R CA 1.536 57.660 56.100 0.040 0.000 0.968 133 R CB -0.102 30.213 30.300 0.025 0.000 0.863 133 R HN 0.220 nan 8.270 nan 0.000 0.444 134 E N 0.000 120.209 120.200 0.015 0.000 2.047 134 E HA -0.081 4.270 4.350 0.002 0.000 0.191 134 E C 1.763 178.347 176.600 -0.027 0.000 0.987 134 E CA 1.430 57.826 56.400 -0.006 0.000 0.799 134 E CB -0.249 29.450 29.700 -0.003 0.000 0.752 134 E HN 0.408 nan 8.360 nan 0.000 0.449 135 A N 0.570 123.387 122.820 -0.006 0.000 2.019 135 A HA -0.126 4.196 4.320 0.002 0.000 0.219 135 A C 2.350 179.878 177.584 -0.093 0.000 1.164 135 A CA 1.061 53.078 52.037 -0.032 0.000 0.644 135 A CB -0.535 18.486 19.000 0.036 0.000 0.805 135 A HN 0.262 nan 8.150 nan 0.000 0.449 136 I N -1.446 119.120 120.570 -0.006 0.000 2.286 136 I HA -0.171 4.001 4.170 0.002 0.000 0.245 136 I C 2.664 178.717 176.117 -0.107 0.000 1.104 136 I CA 1.056 62.371 61.300 0.025 0.000 1.397 136 I CB -0.281 37.805 38.000 0.143 0.000 1.072 136 I HN 0.302 nan 8.210 nan 0.000 0.417 137 R N 0.900 121.359 120.500 -0.069 0.000 2.127 137 R HA -0.136 4.206 4.340 0.002 0.000 0.238 137 R C 2.194 178.411 176.300 -0.138 0.000 1.134 137 R CA 1.321 57.376 56.100 -0.074 0.000 0.975 137 R CB -0.004 30.270 30.300 -0.043 0.000 0.865 137 R HN 0.285 nan 8.270 nan 0.000 0.447 138 R N 0.059 120.445 120.500 -0.191 0.000 2.246 138 R HA 0.099 4.440 4.340 0.002 0.000 0.199 138 R C 0.061 176.125 176.300 -0.393 0.000 0.984 138 R CA 0.085 56.052 56.100 -0.222 0.000 1.015 138 R CB 0.196 30.397 30.300 -0.165 0.000 0.930 138 R HN 0.208 nan 8.270 nan 0.000 0.475 139 R N 0.480 120.551 120.500 -0.715 0.000 3.201 139 R HA -0.145 4.196 4.340 0.002 0.000 0.254 139 R C -0.919 174.703 176.300 -1.129 0.000 0.978 139 R CA 0.525 55.686 56.100 -1.565 0.000 0.661 139 R CB -2.151 27.592 30.300 -0.928 0.000 1.170 139 R HN 0.186 nan 8.270 nan 0.000 0.430 140 I N 1.196 121.330 120.570 -0.726 0.000 2.498 140 I HA 0.354 4.525 4.170 0.002 0.000 0.290 140 I C 0.418 176.572 176.117 0.061 0.000 1.032 140 I CA -1.022 60.158 61.300 -0.201 0.000 1.073 140 I CB 1.949 39.870 38.000 -0.132 0.000 1.251 140 I HN 0.063 nan 8.210 nan 0.000 0.426 141 I N 6.457 127.083 120.570 0.092 0.000 2.337 141 I HA 0.358 4.529 4.170 0.002 0.000 0.291 141 I C 0.156 176.287 176.117 0.023 0.000 1.046 141 I CA 0.051 61.342 61.300 -0.015 0.000 1.324 141 I CB 0.437 38.310 38.000 -0.213 0.000 1.409 141 I HN 0.471 nan 8.210 nan 0.000 0.494 142 R N 4.085 124.660 120.500 0.126 0.000 2.628 142 R HA 0.447 4.789 4.340 0.002 0.000 0.288 142 R C -0.675 175.810 176.300 0.307 0.000 0.980 142 R CA -0.566 55.635 56.100 0.169 0.000 0.891 142 R CB 1.704 32.059 30.300 0.093 0.000 1.188 142 R HN 0.515 nan 8.270 nan 0.000 0.450 143 T N 2.623 117.328 114.554 0.252 0.000 2.940 143 T HA 0.043 4.394 4.350 0.002 0.000 0.309 143 T C -0.052 174.632 174.700 -0.026 0.000 1.056 143 T CA -0.027 62.133 62.100 0.100 0.000 1.137 143 T CB 0.539 69.344 68.868 -0.106 0.000 0.976 143 T HN 0.282 nan 8.240 nan 0.000 0.547 144 V N 4.771 124.605 119.914 -0.134 0.000 2.397 144 V HA 0.505 4.626 4.120 0.002 0.000 0.262 144 V C 1.199 177.162 176.094 -0.218 0.000 1.047 144 V CA 0.665 62.834 62.300 -0.218 0.000 1.003 144 V CB -0.699 30.895 31.823 -0.382 0.000 1.037 144 V HN 1.290 nan 8.190 nan 0.000 0.480 145 G N 4.964 113.677 108.800 -0.144 0.000 2.545 145 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 145 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 145 G C -0.269 174.566 174.900 -0.108 0.000 1.314 145 G CA -0.076 44.957 45.100 -0.112 0.000 0.906 145 G HN 0.922 nan 8.290 nan 0.000 0.563 146 E N 1.310 121.446 120.200 -0.107 0.000 2.292 146 E HA 0.563 4.914 4.350 0.002 0.000 0.265 146 E C 1.523 178.008 176.600 -0.193 0.000 1.093 146 E CA 1.398 57.729 56.400 -0.114 0.000 0.922 146 E CB 0.573 30.223 29.700 -0.083 0.000 1.001 146 E HN 1.487 nan 8.360 nan 0.000 0.444 147 A N 5.690 128.378 122.820 -0.220 0.000 1.915 147 A HA -0.314 4.007 4.320 0.002 0.000 0.220 147 A C 1.802 179.082 177.584 -0.506 0.000 1.198 147 A CA 2.099 53.889 52.037 -0.411 0.000 0.647 147 A CB -0.530 18.311 19.000 -0.265 0.000 0.825 147 A HN 0.809 nan 8.150 nan 0.000 0.456 148 E N -0.743 119.320 120.200 -0.228 0.000 2.017 148 E HA -0.213 4.138 4.350 0.002 0.000 0.193 148 E C 2.188 178.734 176.600 -0.090 0.000 0.997 148 E CA 1.286 57.621 56.400 -0.109 0.000 0.804 148 E CB -0.267 29.411 29.700 -0.036 0.000 0.757 148 E HN 0.596 nan 8.360 nan 0.000 0.448 149 K N 0.594 120.936 120.400 -0.097 0.000 2.074 149 K HA -0.182 4.139 4.320 0.002 0.000 0.209 149 K C 2.185 178.745 176.600 -0.066 0.000 1.048 149 K CA 1.049 57.296 56.287 -0.066 0.000 0.926 149 K CB 0.080 32.538 32.500 -0.070 0.000 0.713 149 K HN -0.074 nan 8.250 nan 0.000 0.444 150 R N -0.061 120.351 120.500 -0.146 0.000 2.081 150 R HA -0.075 4.266 4.340 0.002 0.000 0.235 150 R C 2.204 178.543 176.300 0.066 0.000 1.131 150 R CA 1.254 57.282 56.100 -0.120 0.000 0.960 150 R CB -0.858 29.286 30.300 -0.259 0.000 0.856 150 R HN 0.364 nan 8.270 nan 0.000 0.436 151 F N 0.325 120.261 119.950 -0.024 0.000 2.325 151 F HA -0.039 4.489 4.527 0.002 0.000 0.299 151 F C 2.450 178.241 175.800 -0.015 0.000 1.090 151 F CA 0.232 58.227 58.000 -0.008 0.000 1.392 151 F CB -0.020 38.989 39.000 0.015 0.000 1.053 151 F HN 0.010 nan 8.300 nan 0.000 0.521 152 R N 0.657 121.251 120.500 0.156 0.000 2.073 152 R HA -0.128 4.214 4.340 0.002 0.000 0.229 152 R C 1.904 178.229 176.300 0.041 0.000 1.120 152 R CA 1.343 57.486 56.100 0.073 0.000 0.967 152 R CB -0.298 30.022 30.300 0.033 0.000 0.862 152 R HN 0.308 nan 8.270 nan 0.000 0.436 153 E N -0.082 120.137 120.200 0.032 0.000 2.118 153 E HA -0.172 4.179 4.350 0.002 0.000 0.195 153 E C -0.084 176.524 176.600 0.013 0.000 0.992 153 E CA 1.058 57.462 56.400 0.007 0.000 0.804 153 E CB 0.104 29.797 29.700 -0.011 0.000 0.741 153 E HN 0.108 nan 8.360 nan 0.000 0.458 154 D N -2.147 118.279 120.400 0.044 0.000 2.362 154 D HA 0.200 4.842 4.640 0.002 0.000 0.232 154 D C -0.010 176.320 176.300 0.049 0.000 1.329 154 D CA 0.093 54.112 54.000 0.032 0.000 0.944 154 D CB 0.550 41.361 40.800 0.017 0.000 1.471 154 D HN -0.024 nan 8.370 nan 0.000 0.533 155 A N 2.708 125.542 122.820 0.024 0.000 2.076 155 A HA -0.150 4.171 4.320 0.002 0.000 0.220 155 A C 1.978 179.515 177.584 -0.078 0.000 1.160 155 A CA 1.101 53.123 52.037 -0.025 0.000 0.653 155 A CB -0.313 18.668 19.000 -0.031 0.000 0.801 155 A HN 0.567 nan 8.150 nan 0.000 0.455 156 L N -0.320 120.885 121.223 -0.031 0.000 2.187 156 L HA -0.072 4.269 4.340 0.002 0.000 0.213 156 L C 1.430 178.289 176.870 -0.018 0.000 1.100 156 L CA 1.077 55.901 54.840 -0.025 0.000 0.765 156 L CB -0.542 41.517 42.059 0.001 0.000 0.904 156 L HN 0.353 nan 8.230 nan 0.000 0.437 161 A N 1.272 124.252 122.820 0.268 0.000 1.917 161 A HA -0.117 4.205 4.320 0.002 0.000 0.219 161 A C 2.016 179.608 177.584 0.012 0.000 1.182 161 A CA 2.060 54.120 52.037 0.038 0.000 0.633 161 A CB -0.490 18.591 19.000 0.135 0.000 0.819 161 A HN 0.072 nan 8.150 nan 0.000 0.448 162 V N 0.769 120.685 119.914 0.004 0.000 2.323 162 V HA -0.239 3.882 4.120 0.002 0.000 0.244 162 V C 2.696 178.757 176.094 -0.055 0.000 1.041 162 V CA 2.125 64.413 62.300 -0.020 0.000 1.025 162 V CB -0.890 30.920 31.823 -0.022 0.000 0.656 162 V HN 0.830 nan 8.190 nan 0.000 0.451 163 R N 0.057 120.484 120.500 -0.121 0.000 2.105 163 R HA -0.188 4.154 4.340 0.002 0.000 0.239 163 R C 2.211 178.399 176.300 -0.187 0.000 1.135 163 R CA 2.132 58.112 56.100 -0.199 0.000 0.967 163 R CB -0.770 29.346 30.300 -0.306 0.000 0.861 163 R HN 0.420 nan 8.270 nan 0.000 0.442 164 F N 0.979 120.877 119.950 -0.087 0.000 2.216 164 F HA -0.140 4.389 4.527 0.002 0.000 0.300 164 F C 2.394 178.113 175.800 -0.135 0.000 1.085 164 F CA 0.841 58.758 58.000 -0.137 0.000 1.326 164 F CB 0.035 38.906 39.000 -0.215 0.000 1.027 164 F HN -0.144 nan 8.300 nan 0.000 0.497 165 V N -1.059 118.900 119.914 0.076 0.000 2.255 165 V HA -0.342 3.780 4.120 0.002 0.000 0.247 165 V C 2.437 178.567 176.094 0.061 0.000 1.051 165 V CA 2.177 64.499 62.300 0.037 0.000 1.018 165 V CB -0.955 30.876 31.823 0.013 0.000 0.641 165 V HN 0.375 nan 8.190 nan 0.000 0.445 166 S N -1.003 114.727 115.700 0.050 0.000 2.382 166 S HA -0.238 4.233 4.470 0.002 0.000 0.228 166 S C 1.979 176.674 174.600 0.159 0.000 1.027 166 S CA 1.945 60.197 58.200 0.087 0.000 0.991 166 S CB -0.219 62.954 63.200 -0.045 0.000 0.823 166 S HN 0.709 nan 8.310 nan 0.000 0.469 167 E N -0.591 119.672 120.200 0.105 0.000 2.230 167 E HA 0.097 4.448 4.350 0.002 0.000 0.192 167 E C 1.237 177.950 176.600 0.189 0.000 0.987 167 E CA 0.790 57.261 56.400 0.117 0.000 0.841 167 E CB 0.174 29.924 29.700 0.083 0.000 0.783 167 E HN 0.507 nan 8.360 nan 0.000 0.481 168 L N -2.174 119.136 121.223 0.146 0.000 2.920 168 L HA 0.383 4.725 4.340 0.002 0.000 0.257 168 L C 1.253 178.157 176.870 0.056 0.000 1.150 168 L CA 0.178 55.040 54.840 0.037 0.000 0.959 168 L CB 0.962 42.726 42.059 -0.492 0.000 1.321 168 L HN 0.074 nan 8.230 nan 0.000 0.555 169 G N 0.595 109.295 108.800 -0.167 0.000 2.203 169 G HA2 -0.318 3.644 3.960 0.002 0.000 0.263 169 G HA3 -0.318 3.644 3.960 0.002 0.000 0.263 169 G C 0.322 175.104 174.900 -0.196 0.000 1.012 169 G CA 0.073 44.649 45.100 -0.874 0.000 0.749 169 G HN 0.275 nan 8.290 nan 0.000 0.512 170 F N 0.532 120.345 119.950 -0.228 0.000 2.444 170 F HA 0.452 4.981 4.527 0.003 0.000 0.331 170 F C 1.139 176.848 175.800 -0.151 0.000 1.167 170 F CA -0.362 57.543 58.000 -0.158 0.000 1.262 170 F CB 0.752 39.683 39.000 -0.115 0.000 1.196 170 F HN 0.295 nan 8.300 nan 0.000 0.583 171 A N 2.550 125.386 122.820 0.028 0.000 2.306 171 A HA 0.603 4.925 4.320 0.002 0.000 0.330 171 A C -0.712 176.880 177.584 0.013 0.000 1.146 171 A CA -0.739 51.295 52.037 -0.006 0.000 0.827 171 A CB 0.777 19.752 19.000 -0.043 0.000 1.178 171 A HN 0.704 nan 8.150 nan 0.000 0.490 172 L N 1.453 122.684 121.223 0.015 0.000 2.426 172 L HA 0.348 4.689 4.340 0.002 0.000 0.271 172 L C 1.080 177.963 176.870 0.022 0.000 1.169 172 L CA -0.337 54.518 54.840 0.025 0.000 0.836 172 L CB 0.905 42.990 42.059 0.043 0.000 1.112 172 L HN 0.849 nan 8.230 nan 0.000 0.465 173 A N 4.910 127.749 122.820 0.031 0.000 2.462 173 A HA 0.279 4.600 4.320 0.002 0.000 0.243 173 A C -1.623 175.982 177.584 0.035 0.000 1.076 173 A CA -1.077 50.975 52.037 0.024 0.000 0.773 173 A CB 0.081 19.099 19.000 0.031 0.000 1.010 173 A HN 0.610 nan 8.150 nan 0.000 0.493 174 P HA -0.201 nan 4.420 nan 0.000 0.215 174 P C 0.473 177.795 177.300 0.038 0.000 1.157 174 P CA 1.956 65.072 63.100 0.027 0.000 0.874 174 P CB -0.017 31.692 31.700 0.016 0.000 0.790 175 D N -2.136 118.282 120.400 0.031 0.000 2.224 175 D HA -0.098 4.544 4.640 0.002 0.000 0.205 175 D C 1.553 177.878 176.300 0.043 0.000 0.965 175 D CA 1.240 55.258 54.000 0.030 0.000 0.852 175 D CB -1.607 39.200 40.800 0.012 0.000 0.947 175 D HN 0.091 nan 8.370 nan 0.000 0.494 176 T N 0.348 114.938 114.554 0.059 0.000 2.737 176 T HA -0.162 4.189 4.350 0.002 0.000 0.265 176 T C 1.679 176.498 174.700 0.198 0.000 1.038 176 T CA 1.429 63.593 62.100 0.106 0.000 1.144 176 T CB -0.310 68.642 68.868 0.140 0.000 0.866 176 T HN 0.332 nan 8.240 nan 0.000 0.434 177 E N 0.642 120.931 120.200 0.148 0.000 2.049 177 E HA -0.254 4.097 4.350 0.002 0.000 0.198 177 E C 2.427 179.110 176.600 0.138 0.000 1.007 177 E CA 1.206 57.690 56.400 0.139 0.000 0.809 177 E CB -0.053 29.698 29.700 0.086 0.000 0.749 177 E HN 0.248 nan 8.360 nan 0.000 0.450 178 Q N -0.023 119.838 119.800 0.103 0.000 2.077 178 Q HA -0.230 4.112 4.340 0.002 0.000 0.206 178 Q C 2.169 178.240 176.000 0.117 0.000 0.989 178 Q CA 1.742 57.598 55.803 0.089 0.000 0.853 178 Q CB -0.584 28.190 28.738 0.061 0.000 0.907 178 Q HN 0.431 nan 8.270 nan 0.000 0.418 179 A N 0.603 123.508 122.820 0.141 0.000 1.917 179 A HA -0.208 4.113 4.320 0.002 0.000 0.219 179 A C 2.181 179.952 177.584 0.312 0.000 1.182 179 A CA 1.577 53.729 52.037 0.191 0.000 0.633 179 A CB -0.782 18.287 19.000 0.116 0.000 0.819 179 A HN 0.398 nan 8.150 nan 0.000 0.448 180 I N -0.335 120.446 120.570 0.352 0.000 2.127 180 I HA -0.246 3.925 4.170 0.002 0.000 0.241 180 I C 2.333 178.519 176.117 0.114 0.000 1.075 180 I CA 1.496 62.913 61.300 0.194 0.000 1.334 180 I CB -0.496 37.569 38.000 0.110 0.000 1.040 180 I HN 0.178 nan 8.210 nan 0.000 0.405 181 V N 0.072 120.053 119.914 0.112 0.000 2.407 181 V HA -0.304 3.817 4.120 0.002 0.000 0.248 181 V C 2.335 178.484 176.094 0.091 0.000 1.055 181 V CA 1.802 64.157 62.300 0.093 0.000 1.049 181 V CB -0.828 31.044 31.823 0.080 0.000 0.662 181 V HN 0.474 nan 8.190 nan 0.000 0.455 182 Q N -0.162 119.695 119.800 0.095 0.000 2.297 182 Q HA -0.056 4.285 4.340 0.002 0.000 0.204 182 Q C 1.106 177.152 176.000 0.077 0.000 0.962 182 Q CA 0.927 56.779 55.803 0.082 0.000 0.879 182 Q CB 0.060 28.844 28.738 0.077 0.000 0.947 182 Q HN 0.620 nan 8.270 nan 0.000 0.462 183 N N -1.196 117.560 118.700 0.094 0.000 2.238 183 N HA 0.185 4.926 4.740 0.002 0.000 0.235 183 N C 0.521 176.021 175.510 -0.018 0.000 1.209 183 N CA 0.376 53.466 53.050 0.066 0.000 0.879 183 N CB 0.791 39.371 38.487 0.155 0.000 1.136 183 N HN 0.092 nan 8.380 nan 0.000 0.517 184 A N 2.305 125.116 122.820 -0.015 0.000 1.903 184 A HA -0.133 4.189 4.320 0.002 0.000 0.219 184 A C -0.342 176.988 177.584 -0.423 0.000 1.191 184 A CA 1.696 53.689 52.037 -0.072 0.000 0.638 184 A CB -1.433 17.649 19.000 0.137 0.000 0.823 184 A HN 0.150 nan 8.150 nan 0.000 0.451 185 P HA -0.184 nan 4.420 nan 0.000 0.216 185 P C 1.207 178.057 177.300 -0.750 0.000 1.154 185 P CA 1.175 63.627 63.100 -1.080 0.000 0.865 185 P CB -0.354 31.107 31.700 -0.397 0.000 0.789 186 L N -1.915 119.108 121.223 -0.333 0.000 2.556 186 L HA -0.166 4.176 4.340 0.002 0.000 0.230 186 L C 2.428 179.218 176.870 -0.133 0.000 1.163 186 L CA 0.734 55.511 54.840 -0.105 0.000 0.819 186 L CB -1.073 40.984 42.059 -0.003 0.000 0.939 186 L HN 0.023 nan 8.230 nan 0.000 0.452 187 L N 0.445 121.507 121.223 -0.269 0.000 2.017 187 L HA -0.199 4.143 4.340 0.002 0.000 0.208 187 L C 2.759 179.531 176.870 -0.163 0.000 1.073 187 L CA 1.509 56.246 54.840 -0.173 0.000 0.745 187 L CB -0.560 41.422 42.059 -0.129 0.000 0.894 187 L HN 0.373 nan 8.230 nan 0.000 0.432 188 A N -1.426 121.235 122.820 -0.265 0.000 2.272 188 A HA -0.219 4.103 4.320 0.002 0.000 0.213 188 A C 1.718 179.140 177.584 -0.270 0.000 1.183 188 A CA 1.105 53.003 52.037 -0.232 0.000 0.719 188 A CB -0.741 18.134 19.000 -0.209 0.000 0.771 188 A HN 0.519 nan 8.150 nan 0.000 0.484 189 H N -0.692 118.335 119.070 -0.072 0.000 2.525 189 H HA 0.152 4.709 4.556 0.002 0.000 0.275 189 H C 0.291 175.590 175.328 -0.049 0.000 0.984 189 H CA 0.134 56.149 56.048 -0.056 0.000 1.264 189 H CB 0.076 29.803 29.762 -0.058 0.000 1.432 189 H HN 0.290 nan 8.280 nan 0.000 0.549 190 I N 2.623 123.215 120.570 0.036 0.000 2.395 190 I HA -0.004 4.167 4.170 0.002 0.000 0.289 190 I C 1.006 177.115 176.117 -0.014 0.000 1.023 190 I CA -0.508 60.796 61.300 0.008 0.000 1.350 190 I CB 0.746 38.742 38.000 -0.007 0.000 1.409 190 I HN 0.026 nan 8.210 nan 0.000 0.507 191 S N 5.250 120.944 115.700 -0.010 0.000 2.549 191 S HA 0.207 4.678 4.470 0.002 0.000 0.279 191 S C 1.366 175.950 174.600 -0.027 0.000 1.321 191 S CA -0.831 57.356 58.200 -0.021 0.000 1.054 191 S CB 1.336 64.528 63.200 -0.014 0.000 0.899 191 S HN 0.383 nan 8.310 nan 0.000 0.497 192 V N 3.139 123.021 119.914 -0.052 0.000 2.250 192 V HA -0.279 3.842 4.120 0.002 0.000 0.253 192 V C 2.609 178.703 176.094 -0.000 0.000 1.065 192 V CA 2.600 64.860 62.300 -0.067 0.000 1.039 192 V CB -1.490 30.262 31.823 -0.118 0.000 0.647 192 V HN 0.948 nan 8.190 nan 0.000 0.446 193 E N -0.227 119.976 120.200 0.004 0.000 2.136 193 E HA -0.216 4.136 4.350 0.002 0.000 0.208 193 E C 1.593 178.224 176.600 0.052 0.000 1.035 193 E CA 1.347 57.765 56.400 0.029 0.000 0.838 193 E CB -0.212 29.495 29.700 0.011 0.000 0.748 193 E HN 0.536 nan 8.360 nan 0.000 0.459 201 K N 1.810 122.117 120.400 -0.154 0.000 2.034 201 K HA -0.116 4.206 4.320 0.002 0.000 0.214 201 K C 2.277 178.759 176.600 -0.198 0.000 1.051 201 K CA 1.791 57.983 56.287 -0.159 0.000 0.931 201 K CB -0.224 32.180 32.500 -0.160 0.000 0.715 201 K HN 0.041 nan 8.250 nan 0.000 0.446 202 L N 1.167 122.256 121.223 -0.224 0.000 1.997 202 L HA -0.271 4.071 4.340 0.002 0.000 0.216 202 L C 2.103 178.789 176.870 -0.307 0.000 1.074 202 L CA 1.516 56.212 54.840 -0.242 0.000 0.763 202 L CB -0.214 41.703 42.059 -0.236 0.000 0.890 202 L HN 0.217 nan 8.230 nan 0.000 0.434 203 L N -0.883 120.100 121.223 -0.399 0.000 2.191 203 L HA -0.119 4.222 4.340 0.002 0.000 0.212 203 L C 2.133 178.839 176.870 -0.274 0.000 1.103 203 L CA 1.020 55.578 54.840 -0.470 0.000 0.769 203 L CB -0.810 40.892 42.059 -0.595 0.000 0.908 203 L HN 0.400 nan 8.230 nan 0.000 0.438 204 G N -0.503 108.171 108.800 -0.211 0.000 3.284 204 G HA2 0.216 4.177 3.960 0.002 0.000 0.236 204 G HA3 0.216 4.177 3.960 0.002 0.000 0.236 204 G C 0.748 175.587 174.900 -0.101 0.000 1.158 204 G CA 0.164 45.189 45.100 -0.125 0.000 0.774 204 G HN 0.337 nan 8.290 nan 0.000 0.545 205 G N 0.569 109.298 108.800 -0.118 0.000 2.614 205 G HA2 0.358 4.320 3.960 0.002 0.000 0.239 205 G HA3 0.358 4.320 3.960 0.002 0.000 0.239 205 G C -1.158 173.692 174.900 -0.083 0.000 1.240 205 G CA -0.693 44.363 45.100 -0.074 0.000 0.842 205 G HN -0.007 nan 8.290 nan 0.000 0.584 206 P HA 0.040 nan 4.420 nan 0.000 0.225 206 P C 0.786 177.814 177.300 -0.454 0.000 1.156 206 P CA 0.852 63.765 63.100 -0.312 0.000 0.787 206 P CB 0.154 31.555 31.700 -0.498 0.000 0.802 207 F N -1.415 118.539 119.950 0.007 0.000 2.641 207 F HA 0.383 4.910 4.527 0.001 0.000 0.302 207 F C 2.067 177.836 175.800 -0.051 0.000 1.098 207 F CA -0.295 57.708 58.000 0.005 0.000 1.318 207 F CB -0.587 38.422 39.000 0.016 0.000 1.035 207 F HN -0.144 nan 8.300 nan 0.000 0.551 208 A N 0.845 123.656 122.820 -0.015 0.000 1.971 208 A HA -0.307 4.014 4.320 0.002 0.000 0.222 208 A C 2.512 179.953 177.584 -0.237 0.000 1.182 208 A CA 2.125 54.028 52.037 -0.223 0.000 0.649 208 A CB -1.058 17.698 19.000 -0.406 0.000 0.818 208 A HN 0.391 nan 8.150 nan 0.000 0.458 209 A N 0.320 123.132 122.820 -0.014 0.000 1.986 209 A HA -0.217 4.105 4.320 0.002 0.000 0.220 209 A C 2.117 179.760 177.584 0.099 0.000 1.171 209 A CA 1.986 54.107 52.037 0.139 0.000 0.640 209 A CB -0.440 18.714 19.000 0.257 0.000 0.811 209 A HN 0.811 nan 8.150 nan 0.000 0.451 210 R N -1.887 118.672 120.500 0.097 0.000 2.397 210 R HA 0.587 4.928 4.340 0.002 0.000 0.241 210 R C 1.623 177.935 176.300 0.020 0.000 0.914 210 R CA 0.811 56.955 56.100 0.073 0.000 1.071 210 R CB -0.093 30.264 30.300 0.094 0.000 1.116 210 R HN 0.228 nan 8.270 nan 0.000 0.524 211 A N 1.631 124.435 122.820 -0.027 0.000 1.935 211 A HA 0.133 4.454 4.320 0.002 0.000 0.214 211 A C 2.041 179.574 177.584 -0.086 0.000 1.178 211 A CA 0.426 52.429 52.037 -0.057 0.000 0.640 211 A CB -0.280 18.667 19.000 -0.088 0.000 0.825 211 A HN 0.229 nan 8.150 nan 0.000 0.447 212 L N -0.176 120.957 121.223 -0.149 0.000 2.012 212 L HA -0.140 4.201 4.340 0.002 0.000 0.210 212 L C -0.489 176.361 176.870 -0.033 0.000 1.073 212 L CA 1.701 56.462 54.840 -0.132 0.000 0.748 212 L CB -1.510 40.418 42.059 -0.218 0.000 0.891 212 L HN 0.226 nan 8.230 nan 0.000 0.431 213 P HA -0.214 nan 4.420 nan 0.000 0.215 213 P C 1.830 179.144 177.300 0.022 0.000 1.157 213 P CA 1.184 64.301 63.100 0.029 0.000 0.868 213 P CB 0.005 31.733 31.700 0.046 0.000 0.788 214 L N -1.035 120.196 121.223 0.014 0.000 2.043 214 L HA -0.192 4.150 4.340 0.002 0.000 0.212 214 L C 2.145 179.027 176.870 0.019 0.000 1.075 214 L CA 1.737 56.587 54.840 0.016 0.000 0.752 214 L CB -1.498 40.566 42.059 0.009 0.000 0.891 214 L HN -0.120 nan 8.230 nan 0.000 0.432 215 L N -0.874 120.354 121.223 0.009 0.000 2.189 215 L HA -0.217 4.124 4.340 0.002 0.000 0.214 215 L C 2.373 179.265 176.870 0.037 0.000 1.097 215 L CA 2.031 56.885 54.840 0.022 0.000 0.764 215 L CB -1.268 40.801 42.059 0.017 0.000 0.900 215 L HN 0.415 nan 8.230 nan 0.000 0.436 216 A N -1.452 121.388 122.820 0.033 0.000 1.887 216 A HA -0.047 4.275 4.320 0.002 0.000 0.210 216 A C 2.074 179.680 177.584 0.037 0.000 1.221 216 A CA 0.589 52.648 52.037 0.036 0.000 0.635 216 A CB -0.350 18.672 19.000 0.036 0.000 0.881 216 A HN 0.397 nan 8.150 nan 0.000 0.456 217 E N 0.592 120.814 120.200 0.037 0.000 2.333 217 E HA -0.061 4.290 4.350 0.002 0.000 0.198 217 E C 0.781 177.408 176.600 0.044 0.000 1.007 217 E CA 1.060 57.483 56.400 0.038 0.000 0.845 217 E CB -0.293 29.429 29.700 0.036 0.000 0.766 217 E HN 0.759 nan 8.360 nan 0.000 0.507 218 T N -3.333 111.249 114.554 0.047 0.000 2.881 218 T HA 0.349 4.700 4.350 0.002 0.000 0.278 218 T C 1.281 176.021 174.700 0.066 0.000 0.982 218 T CA -0.431 61.703 62.100 0.057 0.000 0.989 218 T CB 1.676 70.576 68.868 0.052 0.000 1.058 218 T HN 0.009 nan 8.240 nan 0.000 0.529 219 G N -0.171 108.681 108.800 0.088 0.000 2.776 219 G HA2 0.055 4.017 3.960 0.002 0.000 0.209 219 G HA3 0.055 4.017 3.960 0.002 0.000 0.209 219 G C 1.219 176.220 174.900 0.168 0.000 1.145 219 G CA -0.098 45.077 45.100 0.125 0.000 0.791 219 G HN 0.706 nan 8.290 nan 0.000 0.530 220 L N 0.032 121.331 121.223 0.127 0.000 2.046 220 L HA -0.053 4.288 4.340 0.002 0.000 0.208 220 L C 1.671 178.625 176.870 0.140 0.000 1.077 220 L CA 0.368 55.296 54.840 0.147 0.000 0.747 220 L CB -0.594 41.508 42.059 0.072 0.000 0.896 220 L HN 0.351 nan 8.230 nan 0.000 0.432 221 N N 0.618 119.364 118.700 0.077 0.000 2.167 221 N HA -0.158 4.584 4.740 0.002 0.000 0.258 221 N C 0.713 176.182 175.510 -0.068 0.000 1.241 221 N CA 0.917 53.988 53.050 0.035 0.000 0.829 221 N CB 0.405 38.907 38.487 0.024 0.000 1.072 221 N HN 0.342 nan 8.380 nan 0.000 0.466 222 A N 3.010 125.764 122.820 -0.110 0.000 2.969 222 A HA -0.220 4.101 4.320 0.002 0.000 0.252 222 A C -0.478 176.741 177.584 -0.609 0.000 1.377 222 A CA 1.379 53.237 52.037 -0.297 0.000 0.859 222 A CB -2.337 16.463 19.000 -0.334 0.000 1.077 222 A HN 0.874 nan 8.150 nan 0.000 0.671 223 Y N -2.124 118.147 120.300 -0.048 0.000 2.729 223 Y HA 0.402 4.953 4.550 0.002 0.000 0.266 223 Y C 0.631 176.456 175.900 -0.126 0.000 1.064 223 Y CA -0.493 57.555 58.100 -0.087 0.000 1.251 223 Y CB 0.594 39.004 38.460 -0.083 0.000 1.379 223 Y HN 0.329 nan 8.280 nan 0.000 0.569 224 L N 3.050 124.270 121.223 -0.006 0.000 2.307 224 L HA 0.423 4.765 4.340 0.002 0.000 0.282 224 L C -2.435 174.267 176.870 -0.280 0.000 1.051 224 L CA -2.085 52.667 54.840 -0.146 0.000 0.804 224 L CB 0.952 43.036 42.059 0.041 0.000 1.197 224 L HN -0.263 nan 8.230 nan 0.000 0.431 225 P HA -0.001 nan 4.420 nan 0.000 0.260 225 P C 0.788 177.885 177.300 -0.338 0.000 1.185 225 P CA 0.758 63.469 63.100 -0.647 0.000 0.763 225 P CB 0.540 31.518 31.700 -1.203 0.000 0.776 226 G N 2.976 111.758 108.800 -0.029 0.000 2.168 226 G HA2 -0.276 3.685 3.960 0.002 0.000 0.263 226 G HA3 -0.276 3.685 3.960 0.002 0.000 0.263 226 G C 0.279 175.415 174.900 0.392 0.000 0.977 226 G CA -0.134 45.161 45.100 0.325 0.000 0.659 226 G HN 0.518 nan 8.290 nan 0.000 0.533 227 L N 0.953 122.319 121.223 0.239 0.000 3.064 227 L HA 0.602 4.943 4.340 0.002 0.000 0.233 227 L C 1.231 178.136 176.870 0.059 0.000 1.333 227 L CA -0.029 54.928 54.840 0.195 0.000 1.140 227 L CB 0.410 42.608 42.059 0.232 0.000 1.519 227 L HN 0.373 nan 8.230 nan 0.000 0.493 228 A N -0.113 122.726 122.820 0.031 0.000 2.354 228 A HA 0.498 4.820 4.320 0.002 0.000 0.281 228 A C 1.441 179.013 177.584 -0.020 0.000 1.174 228 A CA 0.380 52.398 52.037 -0.032 0.000 0.828 228 A CB 0.195 19.174 19.000 -0.034 0.000 1.099 228 A HN 0.688 nan 8.150 nan 0.000 0.516 229 G N 2.416 111.192 108.800 -0.040 0.000 2.380 229 G HA2 -0.286 3.675 3.960 0.002 0.000 0.298 229 G HA3 -0.286 3.675 3.960 0.002 0.000 0.298 229 G C 0.631 175.530 174.900 -0.002 0.000 0.989 229 G CA 0.879 45.965 45.100 -0.024 0.000 0.836 229 G HN 0.768 nan 8.290 nan 0.000 0.511 230 K N -0.203 120.205 120.400 0.013 0.000 2.589 230 K HA 0.123 4.444 4.320 0.002 0.000 0.204 230 K C 1.725 178.343 176.600 0.030 0.000 1.029 230 K CA 0.520 56.821 56.287 0.023 0.000 1.177 230 K CB 0.160 32.683 32.500 0.038 0.000 0.902 230 K HN 0.542 nan 8.250 nan 0.000 0.501 231 E N 1.370 121.583 120.200 0.023 0.000 2.065 231 E HA -0.221 4.130 4.350 0.002 0.000 0.201 231 E C 1.595 178.217 176.600 0.037 0.000 1.016 231 E CA 1.664 58.080 56.400 0.028 0.000 0.818 231 E CB -0.020 29.692 29.700 0.020 0.000 0.749 231 E HN 0.243 nan 8.360 nan 0.000 0.453 232 K N 0.315 120.735 120.400 0.033 0.000 2.044 232 K HA -0.199 4.122 4.320 0.002 0.000 0.210 232 K C 2.286 178.920 176.600 0.056 0.000 1.049 232 K CA 1.509 57.821 56.287 0.041 0.000 0.927 232 K CB -0.124 32.396 32.500 0.033 0.000 0.713 232 K HN 0.185 nan 8.250 nan 0.000 0.443 233 Q N 0.635 120.465 119.800 0.050 0.000 2.079 233 Q HA -0.095 4.247 4.340 0.002 0.000 0.200 233 Q C 2.324 178.371 176.000 0.078 0.000 0.974 233 Q CA 1.120 56.958 55.803 0.059 0.000 0.840 233 Q CB -0.244 28.511 28.738 0.029 0.000 0.898 233 Q HN 0.374 nan 8.270 nan 0.000 0.430 234 L N 0.389 121.652 121.223 0.067 0.000 2.191 234 L HA -0.156 4.185 4.340 0.002 0.000 0.212 234 L C 2.683 179.605 176.870 0.086 0.000 1.103 234 L CA 0.938 55.820 54.840 0.069 0.000 0.769 234 L CB -0.316 41.774 42.059 0.051 0.000 0.908 234 L HN 0.171 nan 8.230 nan 0.000 0.438 235 R N 0.116 120.667 120.500 0.086 0.000 2.057 235 R HA -0.056 4.285 4.340 0.002 0.000 0.229 235 R C 2.230 178.611 176.300 0.135 0.000 1.136 235 R CA 1.079 57.235 56.100 0.094 0.000 0.952 235 R CB -0.433 29.911 30.300 0.073 0.000 0.848 235 R HN 0.340 nan 8.270 nan 0.000 0.430 236 L N 0.623 121.937 121.223 0.152 0.000 2.353 236 L HA -0.102 4.239 4.340 0.002 0.000 0.220 236 L C 2.505 179.577 176.870 0.338 0.000 1.133 236 L CA 0.746 55.712 54.840 0.209 0.000 0.798 236 L CB -0.632 41.551 42.059 0.207 0.000 0.922 236 L HN 0.209 nan 8.230 nan 0.000 0.445 237 A N 0.481 123.484 122.820 0.305 0.000 2.076 237 A HA -0.132 4.189 4.320 0.002 0.000 0.220 237 A C 2.553 180.474 177.584 0.561 0.000 1.160 237 A CA 1.400 53.680 52.037 0.404 0.000 0.653 237 A CB -0.463 18.706 19.000 0.281 0.000 0.801 237 A HN 0.408 nan 8.150 nan 0.000 0.455 238 A N -0.422 122.612 122.820 0.357 0.000 2.076 238 A HA 0.134 4.456 4.320 0.002 0.000 0.220 238 A C 2.183 179.956 177.584 0.316 0.000 1.160 238 A CA 1.822 54.040 52.037 0.302 0.000 0.653 238 A CB -0.579 18.532 19.000 0.184 0.000 0.801 238 A HN 1.085 nan 8.150 nan 0.000 0.455 239 A N -2.034 120.979 122.820 0.322 0.000 2.238 239 A HA 0.382 4.703 4.320 0.002 0.000 0.210 239 A C 0.269 177.892 177.584 0.065 0.000 1.179 239 A CA -0.250 51.870 52.037 0.137 0.000 0.827 239 A CB -0.212 18.797 19.000 0.014 0.000 0.856 239 A HN 0.391 nan 8.150 nan 0.000 0.488 240 Y N 0.397 120.728 120.300 0.051 0.000 2.377 240 Y HA 0.240 4.792 4.550 0.002 0.000 0.330 240 Y C 1.183 176.979 175.900 -0.173 0.000 1.108 240 Y CA -0.412 57.577 58.100 -0.186 0.000 1.308 240 Y CB 0.518 38.654 38.460 -0.541 0.000 1.216 240 Y HN 0.082 nan 8.280 nan 0.000 0.518 241 R N 3.388 123.852 120.500 -0.059 0.000 4.739 241 R HA -0.098 4.243 4.340 0.002 0.000 0.203 241 R C 0.300 176.641 176.300 0.069 0.000 2.125 241 R CA 0.087 56.200 56.100 0.021 0.000 1.743 241 R CB -0.516 29.779 30.300 -0.008 0.000 1.271 241 R HN 0.880 nan 8.270 nan 0.000 0.746 242 W N 1.146 122.522 121.300 0.128 0.000 2.290 242 W HA -0.185 4.475 4.660 0.002 0.000 0.328 242 W C -0.572 175.977 176.519 0.050 0.000 1.272 242 W CA 1.093 58.484 57.345 0.077 0.000 1.262 242 W CB -1.641 27.833 29.460 0.023 0.000 1.151 242 W HN 0.271 nan 8.180 nan 0.000 0.473 243 P HA -0.227 nan 4.420 nan 0.000 0.229 243 P C 1.096 178.512 177.300 0.193 0.000 1.147 243 P CA 1.499 64.693 63.100 0.158 0.000 0.766 243 P CB -0.489 31.269 31.700 0.097 0.000 0.775 244 W N -0.346 120.977 121.300 0.038 0.000 2.942 244 W HA 0.101 4.762 4.660 0.002 0.000 0.263 244 W C -0.225 176.315 176.519 0.035 0.000 1.296 244 W CA -0.055 57.305 57.345 0.025 0.000 1.504 244 W CB 0.094 29.563 29.460 0.014 0.000 1.096 244 W HN -0.229 nan 8.180 nan 0.000 0.639 245 L N 2.275 123.536 121.223 0.063 0.000 2.628 245 L HA -0.101 4.241 4.340 0.002 0.000 0.274 245 L C 1.321 178.093 176.870 -0.163 0.000 1.209 245 L CA 0.382 55.203 54.840 -0.032 0.000 0.930 245 L CB 0.306 42.393 42.059 0.047 0.000 1.183 245 L HN -0.036 nan 8.230 nan 0.000 0.492 246 A N 3.335 126.001 122.820 -0.258 0.000 2.303 246 A HA 0.558 4.880 4.320 0.002 0.000 0.217 246 A C 0.799 178.281 177.584 -0.170 0.000 1.205 246 A CA 0.646 52.504 52.037 -0.298 0.000 0.875 246 A CB 0.272 19.007 19.000 -0.441 0.000 0.910 246 A HN 0.736 nan 8.150 nan 0.000 0.501 247 A N -1.134 121.620 122.820 -0.109 0.000 2.498 247 A HA 0.639 4.960 4.320 0.002 0.000 0.298 247 A C 0.765 178.337 177.584 -0.020 0.000 1.075 247 A CA -0.295 51.705 52.037 -0.062 0.000 0.714 247 A CB 0.733 19.701 19.000 -0.053 0.000 1.299 247 A HN 0.224 nan 8.150 nan 0.000 0.407 248 R N 0.150 120.656 120.500 0.008 0.000 2.133 248 R HA -0.248 4.093 4.340 0.002 0.000 0.245 248 R C 1.342 177.752 176.300 0.182 0.000 1.137 248 R CA 2.790 58.938 56.100 0.080 0.000 0.947 248 R CB -0.193 30.175 30.300 0.112 0.000 0.865 248 R HN 0.881 nan 8.270 nan 0.000 0.437 249 E N 0.191 120.481 120.200 0.151 0.000 2.077 249 E HA -0.172 4.180 4.350 0.002 0.000 0.193 249 E C 1.894 178.584 176.600 0.150 0.000 0.989 249 E CA 1.609 58.114 56.400 0.175 0.000 0.800 249 E CB -0.097 29.659 29.700 0.094 0.000 0.746 249 E HN 0.468 nan 8.360 nan 0.000 0.452 250 E N 0.333 120.582 120.200 0.081 0.000 2.130 250 E HA -0.220 4.131 4.350 0.002 0.000 0.196 250 E C 2.144 178.783 176.600 0.065 0.000 0.998 250 E CA 1.003 57.439 56.400 0.061 0.000 0.806 250 E CB -0.033 29.683 29.700 0.027 0.000 0.738 250 E HN 0.103 nan 8.360 nan 0.000 0.459 251 R N -0.199 120.323 120.500 0.037 0.000 2.082 251 R HA -0.143 4.199 4.340 0.002 0.000 0.228 251 R C 2.050 178.342 176.300 -0.013 0.000 1.140 251 R CA 1.908 57.995 56.100 -0.021 0.000 0.920 251 R CB -0.398 29.768 30.300 -0.223 0.000 0.828 251 R HN 0.225 nan 8.270 nan 0.000 0.430 252 W N 0.511 121.838 121.300 0.046 0.000 2.290 252 W HA -0.298 4.364 4.660 0.003 0.000 0.318 252 W C 2.470 179.040 176.519 0.085 0.000 1.248 252 W CA 1.250 58.618 57.345 0.037 0.000 1.263 252 W CB -0.567 28.888 29.460 -0.007 0.000 1.147 252 W HN 0.328 nan 8.180 nan 0.000 0.494 253 A N 0.122 123.118 122.820 0.292 0.000 1.869 253 A HA -0.283 4.039 4.320 0.002 0.000 0.218 253 A C 1.930 179.595 177.584 0.135 0.000 1.203 253 A CA 2.127 54.273 52.037 0.182 0.000 0.638 253 A CB -1.294 17.778 19.000 0.120 0.000 0.831 253 A HN 0.317 nan 8.150 nan 0.000 0.450 254 L N -0.962 120.306 121.223 0.075 0.000 2.127 254 L HA -0.139 4.203 4.340 0.002 0.000 0.211 254 L C 2.269 179.156 176.870 0.027 0.000 1.089 254 L CA 2.006 56.830 54.840 -0.028 0.000 0.757 254 L CB -0.452 41.477 42.059 -0.218 0.000 0.899 254 L HN 0.434 nan 8.230 nan 0.000 0.434 255 L N -1.165 120.177 121.223 0.198 0.000 2.046 255 L HA -0.200 4.141 4.340 0.002 0.000 0.208 255 L C 2.456 179.409 176.870 0.140 0.000 1.077 255 L CA 1.858 56.858 54.840 0.267 0.000 0.747 255 L CB -0.912 41.269 42.059 0.204 0.000 0.896 255 L HN 0.375 nan 8.230 nan 0.000 0.432 256 C N -0.590 118.797 119.300 0.146 0.000 2.418 256 C HA -0.235 4.227 4.460 0.002 0.000 0.280 256 C C 2.693 177.664 174.990 -0.032 0.000 1.223 256 C CA 1.229 60.247 59.018 -0.000 0.000 1.736 256 C CB -1.402 26.376 27.740 0.062 0.000 2.056 256 C HN 0.810 nan 8.230 nan 0.000 0.459 257 H N 1.033 120.059 119.070 -0.073 0.000 2.362 257 H HA -0.210 4.348 4.556 0.002 0.000 0.294 257 H C 2.030 177.289 175.328 -0.114 0.000 1.113 257 H CA 2.430 58.410 56.048 -0.112 0.000 1.253 257 H CB -0.179 29.506 29.762 -0.127 0.000 1.363 257 H HN 0.425 nan 8.280 nan 0.000 0.494 258 A N 0.003 122.776 122.820 -0.079 0.000 2.067 258 A HA 0.060 4.381 4.320 0.002 0.000 0.217 258 A C 2.082 179.604 177.584 -0.103 0.000 1.156 258 A CA 0.901 52.820 52.037 -0.197 0.000 0.683 258 A CB -0.215 18.459 19.000 -0.543 0.000 0.808 258 A HN 0.485 nan 8.150 nan 0.000 0.455 259 L N -0.838 120.324 121.223 -0.101 0.000 2.611 259 L HA 0.208 4.549 4.340 0.002 0.000 0.229 259 L C 1.452 178.242 176.870 -0.133 0.000 1.137 259 L CA 0.351 55.133 54.840 -0.097 0.000 0.901 259 L CB -0.253 41.730 42.059 -0.125 0.000 1.098 259 L HN 0.508 nan 8.230 nan 0.000 0.456 260 G N 1.096 109.794 108.800 -0.171 0.000 2.305 260 G HA2 -0.259 3.702 3.960 0.002 0.000 0.287 260 G HA3 -0.259 3.702 3.960 0.002 0.000 0.287 260 G C 0.205 175.005 174.900 -0.167 0.000 1.036 260 G CA 0.076 45.067 45.100 -0.181 0.000 0.887 260 G HN 0.143 nan 8.290 nan 0.000 0.505 261 V N 0.757 120.549 119.914 -0.202 0.000 2.521 261 V HA 0.070 4.191 4.120 0.002 0.000 0.286 261 V C 1.697 177.711 176.094 -0.133 0.000 1.034 261 V CA 0.891 63.053 62.300 -0.231 0.000 1.045 261 V CB 1.241 32.816 31.823 -0.413 0.000 0.974 261 V HN 0.701 nan 8.190 nan 0.000 0.480 262 Q N 4.088 123.832 119.800 -0.095 0.000 1.946 262 Q HA 0.023 4.364 4.340 0.002 0.000 0.199 262 Q C 0.117 176.102 176.000 -0.025 0.000 0.979 262 Q CA 0.884 56.656 55.803 -0.053 0.000 0.834 262 Q CB 0.207 28.922 28.738 -0.037 0.000 0.899 262 Q HN 0.742 nan 8.270 nan 0.000 0.431 263 E N 1.397 121.596 120.200 -0.002 0.000 2.113 263 E HA 0.100 4.451 4.350 0.002 0.000 0.273 263 E C 0.460 177.097 176.600 0.061 0.000 0.924 263 E CA -0.097 56.318 56.400 0.026 0.000 0.764 263 E CB 1.466 31.185 29.700 0.033 0.000 1.104 263 E HN 0.292 nan 8.360 nan 0.000 0.406 264 S N 4.412 120.152 115.700 0.067 0.000 2.370 264 S HA -0.242 4.230 4.470 0.002 0.000 0.226 264 S C 1.880 176.577 174.600 0.162 0.000 1.033 264 S CA 0.782 59.056 58.200 0.122 0.000 1.011 264 S CB 0.025 63.285 63.200 0.101 0.000 0.852 264 S HN 0.474 nan 8.310 nan 0.000 0.457 265 R N 1.944 122.502 120.500 0.098 0.000 2.094 265 R HA -0.042 4.300 4.340 0.002 0.000 0.239 265 R C -0.713 175.632 176.300 0.074 0.000 1.137 265 R CA 2.120 58.261 56.100 0.069 0.000 0.943 265 R CB -1.757 28.567 30.300 0.040 0.000 0.850 265 R HN 0.399 nan 8.270 nan 0.000 0.433 266 P HA -0.111 nan 4.420 nan 0.000 0.220 266 P C 1.032 178.401 177.300 0.115 0.000 1.148 266 P CA 0.928 64.073 63.100 0.076 0.000 0.803 266 P CB -0.199 31.546 31.700 0.075 0.000 0.782 267 F N 0.565 120.539 119.950 0.040 0.000 2.053 267 F HA -0.083 4.446 4.527 0.002 0.000 0.292 267 F C 1.945 177.835 175.800 0.149 0.000 1.125 267 F CA 1.407 59.466 58.000 0.099 0.000 1.193 267 F CB -1.012 38.066 39.000 0.131 0.000 0.996 267 F HN -0.322 nan 8.300 nan 0.000 0.470 268 L N 0.113 121.383 121.223 0.079 0.000 2.349 268 L HA -0.192 4.149 4.340 0.002 0.000 0.220 268 L C 2.590 179.351 176.870 -0.182 0.000 1.130 268 L CA 1.022 55.762 54.840 -0.168 0.000 0.791 268 L CB -0.644 41.342 42.059 -0.121 0.000 0.918 268 L HN 0.194 nan 8.230 nan 0.000 0.444 269 R N -0.171 120.272 120.500 -0.095 0.000 2.100 269 R HA 0.010 4.352 4.340 0.002 0.000 0.220 269 R C 2.369 178.600 176.300 -0.115 0.000 1.091 269 R CA 1.008 57.052 56.100 -0.092 0.000 0.986 269 R CB -0.148 30.122 30.300 -0.050 0.000 0.888 269 R HN 0.298 nan 8.270 nan 0.000 0.444 270 A N -0.411 122.319 122.820 -0.151 0.000 2.070 270 A HA -0.159 4.162 4.320 0.002 0.000 0.220 270 A C 1.176 178.562 177.584 -0.331 0.000 1.159 270 A CA 0.810 52.709 52.037 -0.231 0.000 0.656 270 A CB -0.621 18.220 19.000 -0.266 0.000 0.800 270 A HN 0.448 nan 8.150 nan 0.000 0.453 271 W N -0.659 120.417 121.300 -0.372 0.000 3.256 271 W HA 0.229 4.891 4.660 0.003 0.000 0.269 271 W C 0.789 177.140 176.519 -0.279 0.000 1.310 271 W CA 0.344 57.474 57.345 -0.360 0.000 1.673 271 W CB 0.135 29.247 29.460 -0.581 0.000 1.115 271 W HN 0.256 nan 8.180 nan 0.000 0.686 272 K N -0.321 120.042 120.400 -0.062 0.000 3.130 272 K HA -0.245 4.077 4.320 0.002 0.000 0.282 272 K C 0.128 176.681 176.600 -0.077 0.000 1.145 272 K CA 0.347 56.596 56.287 -0.064 0.000 0.831 272 K CB -2.067 30.406 32.500 -0.045 0.000 1.226 272 K HN 0.203 nan 8.250 nan 0.000 0.478 273 L N 1.526 122.658 121.223 -0.152 0.000 2.499 273 L HA 0.054 4.395 4.340 0.002 0.000 0.281 273 L C -1.203 175.587 176.870 -0.134 0.000 1.234 273 L CA -1.184 53.534 54.840 -0.204 0.000 0.839 273 L CB -0.287 41.508 42.059 -0.440 0.000 1.104 273 L HN -0.025 nan 8.230 nan 0.000 0.500 274 P HA 0.085 nan 4.420 nan 0.000 0.272 274 P C -0.214 177.044 177.300 -0.071 0.000 1.230 274 P CA -0.416 62.644 63.100 -0.067 0.000 0.788 274 P CB 0.597 32.270 31.700 -0.045 0.000 0.949 275 N N 1.239 119.908 118.700 -0.052 0.000 2.120 275 N HA -0.139 4.602 4.740 0.002 0.000 0.188 275 N C 1.474 176.959 175.510 -0.042 0.000 1.024 275 N CA 1.408 54.430 53.050 -0.047 0.000 0.852 275 N CB -0.215 38.252 38.487 -0.034 0.000 1.003 275 N HN 0.488 nan 8.380 nan 0.000 0.424 276 K N 0.585 120.964 120.400 -0.035 0.000 2.103 276 K HA -0.065 4.256 4.320 0.002 0.000 0.207 276 K C 2.043 178.627 176.600 -0.025 0.000 1.048 276 K CA 0.712 56.983 56.287 -0.027 0.000 0.930 276 K CB -0.044 32.441 32.500 -0.024 0.000 0.716 276 K HN -0.029 nan 8.250 nan 0.000 0.444 277 V N 0.661 120.553 119.914 -0.037 0.000 2.270 277 V HA -0.222 3.900 4.120 0.002 0.000 0.245 277 V C 2.225 178.289 176.094 -0.050 0.000 1.043 277 V CA 1.464 63.742 62.300 -0.037 0.000 1.014 277 V CB -0.218 31.567 31.823 -0.063 0.000 0.645 277 V HN 0.077 nan 8.190 nan 0.000 0.447 278 V N 0.244 120.106 119.914 -0.086 0.000 2.282 278 V HA -0.304 3.817 4.120 0.002 0.000 0.249 278 V C 2.256 178.337 176.094 -0.021 0.000 1.057 278 V CA 2.292 64.546 62.300 -0.076 0.000 1.032 278 V CB -0.769 31.006 31.823 -0.081 0.000 0.645 278 V HN 0.565 nan 8.190 nan 0.000 0.447 279 D N -0.207 120.183 120.400 -0.017 0.000 2.106 279 D HA -0.199 4.443 4.640 0.002 0.000 0.194 279 D C 2.203 178.510 176.300 0.012 0.000 0.988 279 D CA 1.637 55.636 54.000 -0.001 0.000 0.845 279 D CB -0.466 40.330 40.800 -0.007 0.000 0.990 279 D HN 0.382 nan 8.370 nan 0.000 0.448 280 E N 0.584 120.790 120.200 0.009 0.000 2.136 280 E HA -0.229 4.122 4.350 0.002 0.000 0.202 280 E C 1.805 178.432 176.600 0.043 0.000 1.019 280 E CA 1.650 58.063 56.400 0.021 0.000 0.819 280 E CB -0.529 29.179 29.700 0.013 0.000 0.739 280 E HN 0.254 nan 8.360 nan 0.000 0.458 281 A N -0.164 122.689 122.820 0.054 0.000 1.858 281 A HA -0.090 4.232 4.320 0.002 0.000 0.216 281 A C 2.535 180.167 177.584 0.080 0.000 1.190 281 A CA 2.087 54.179 52.037 0.091 0.000 0.617 281 A CB -1.380 17.690 19.000 0.117 0.000 0.827 281 A HN 0.418 nan 8.150 nan 0.000 0.443 282 G N -0.541 108.296 108.800 0.063 0.000 2.440 282 G HA2 -0.047 3.915 3.960 0.002 0.000 0.218 282 G HA3 -0.047 3.915 3.960 0.002 0.000 0.218 282 G C 1.758 176.687 174.900 0.047 0.000 1.154 282 G CA 1.717 46.850 45.100 0.055 0.000 0.767 282 G HN 0.848 nan 8.290 nan 0.000 0.552 283 A N 0.893 123.739 122.820 0.044 0.000 1.865 283 A HA -0.046 4.276 4.320 0.002 0.000 0.217 283 A C 2.427 180.043 177.584 0.055 0.000 1.191 283 A CA 1.552 53.616 52.037 0.044 0.000 0.623 283 A CB -0.464 18.560 19.000 0.040 0.000 0.826 283 A HN 0.379 nan 8.150 nan 0.000 0.444 284 I N -0.541 120.067 120.570 0.063 0.000 2.163 284 I HA -0.268 3.904 4.170 0.002 0.000 0.243 284 I C 2.517 178.667 176.117 0.055 0.000 1.085 284 I CA 1.189 62.533 61.300 0.074 0.000 1.347 284 I CB -0.299 37.747 38.000 0.077 0.000 1.044 284 I HN 0.329 nan 8.210 nan 0.000 0.408 285 L N 0.027 121.283 121.223 0.054 0.000 2.042 285 L HA -0.254 4.087 4.340 0.002 0.000 0.210 285 L C 2.633 179.515 176.870 0.021 0.000 1.076 285 L CA 1.789 56.655 54.840 0.044 0.000 0.749 285 L CB -0.570 41.525 42.059 0.059 0.000 0.893 285 L HN 0.319 nan 8.230 nan 0.000 0.432 286 T N -0.409 114.158 114.554 0.021 0.000 2.643 286 T HA -0.167 4.185 4.350 0.002 0.000 0.264 286 T C 1.904 176.591 174.700 -0.021 0.000 1.045 286 T CA 1.341 63.444 62.100 0.004 0.000 1.155 286 T CB -0.258 68.618 68.868 0.014 0.000 0.863 286 T HN 0.487 nan 8.240 nan 0.000 0.420 287 A N 1.061 123.872 122.820 -0.014 0.000 1.958 287 A HA -0.113 4.209 4.320 0.002 0.000 0.221 287 A C 2.238 179.745 177.584 -0.127 0.000 1.178 287 A CA 1.554 53.551 52.037 -0.067 0.000 0.642 287 A CB -0.889 18.117 19.000 0.009 0.000 0.816 287 A HN 0.422 nan 8.150 nan 0.000 0.453 288 L N -0.651 120.533 121.223 -0.065 0.000 2.093 288 L HA -0.025 4.317 4.340 0.002 0.000 0.208 288 L C 2.721 179.534 176.870 -0.094 0.000 1.085 288 L CA 1.982 56.773 54.840 -0.082 0.000 0.755 288 L CB -0.553 41.474 42.059 -0.053 0.000 0.904 288 L HN 0.342 nan 8.230 nan 0.000 0.435 289 A N -1.119 121.662 122.820 -0.065 0.000 1.969 289 A HA -0.168 4.153 4.320 0.002 0.000 0.218 289 A C 1.869 179.401 177.584 -0.086 0.000 1.169 289 A CA 1.766 53.766 52.037 -0.061 0.000 0.635 289 A CB -0.553 18.425 19.000 -0.038 0.000 0.810 289 A HN 0.509 nan 8.150 nan 0.000 0.445 290 D N -0.703 119.631 120.400 -0.110 0.000 2.289 290 D HA 0.125 4.766 4.640 0.002 0.000 0.207 290 D C 0.217 176.391 176.300 -0.211 0.000 0.966 290 D CA 0.679 54.599 54.000 -0.134 0.000 0.868 290 D CB 0.185 40.913 40.800 -0.119 0.000 0.943 290 D HN 0.436 nan 8.370 nan 0.000 0.514 291 I N 1.487 121.886 120.570 -0.283 0.000 2.437 291 I HA 0.159 4.331 4.170 0.002 0.000 0.279 291 I C -1.994 173.968 176.117 -0.258 0.000 1.028 291 I CA -1.689 59.388 61.300 -0.372 0.000 1.142 291 I CB 2.579 40.125 38.000 -0.755 0.000 1.266 291 I HN -0.303 nan 8.210 nan 0.000 0.461 292 P HA 0.096 nan 4.420 nan 0.000 0.251 292 P C -0.509 176.716 177.300 -0.125 0.000 1.223 292 P CA 0.391 63.417 63.100 -0.124 0.000 0.796 292 P CB 0.283 31.932 31.700 -0.085 0.000 1.068 293 R N -1.261 119.140 120.500 -0.166 0.000 2.604 293 R HA 0.395 4.736 4.340 0.002 0.000 0.281 293 R C -2.574 173.571 176.300 -0.257 0.000 1.020 293 R CA -2.162 53.824 56.100 -0.189 0.000 0.899 293 R CB 0.498 30.715 30.300 -0.137 0.000 1.205 293 R HN -0.323 nan 8.270 nan 0.000 0.450 294 P HA -0.205 nan 4.420 nan 0.000 0.216 294 P C 0.302 177.422 177.300 -0.300 0.000 1.150 294 P CA 1.369 64.148 63.100 -0.535 0.000 0.843 294 P CB 0.306 30.941 31.700 -1.776 0.000 0.787 295 E N -0.339 119.654 120.200 -0.345 0.000 2.268 295 E HA -0.046 4.305 4.350 0.002 0.000 0.195 295 E C 1.973 178.612 176.600 0.064 0.000 0.995 295 E CA 1.104 57.494 56.400 -0.017 0.000 0.836 295 E CB -0.983 28.744 29.700 0.045 0.000 0.763 295 E HN 0.208 nan 8.360 nan 0.000 0.491 296 A N 0.116 122.929 122.820 -0.012 0.000 2.206 296 A HA -0.032 4.289 4.320 0.002 0.000 0.211 296 A C -0.019 177.566 177.584 0.001 0.000 1.158 296 A CA -0.176 51.842 52.037 -0.032 0.000 0.761 296 A CB -0.555 18.372 19.000 -0.121 0.000 0.801 296 A HN 0.228 nan 8.150 nan 0.000 0.473 297 W N 0.603 121.900 121.300 -0.005 0.000 2.223 297 W HA 0.298 4.960 4.660 0.002 0.000 0.334 297 W C 0.138 176.696 176.519 0.064 0.000 1.334 297 W CA 0.696 58.063 57.345 0.037 0.000 1.246 297 W CB 0.564 30.057 29.460 0.056 0.000 1.184 297 W HN -0.024 nan 8.180 nan 0.000 0.563 298 T N 4.043 118.794 114.554 0.328 0.000 2.888 298 T HA 0.068 4.420 4.350 0.002 0.000 0.284 298 T C 1.087 175.959 174.700 0.288 0.000 1.017 298 T CA -0.828 61.414 62.100 0.238 0.000 1.022 298 T CB 1.350 70.316 68.868 0.163 0.000 1.013 298 T HN 0.303 nan 8.240 nan 0.000 0.465 299 N N 1.786 120.616 118.700 0.217 0.000 2.096 299 N HA -0.167 4.574 4.740 0.002 0.000 0.195 299 N C 1.794 177.485 175.510 0.302 0.000 1.017 299 N CA 1.502 54.683 53.050 0.217 0.000 0.870 299 N CB -0.057 38.510 38.487 0.133 0.000 1.024 299 N HN 0.655 nan 8.380 nan 0.000 0.434 300 E N 0.745 121.111 120.200 0.278 0.000 2.023 300 E HA -0.223 4.128 4.350 0.002 0.000 0.196 300 E C 1.933 178.815 176.600 0.470 0.000 1.003 300 E CA 1.323 57.954 56.400 0.384 0.000 0.809 300 E CB -0.328 29.511 29.700 0.232 0.000 0.755 300 E HN 0.621 nan 8.360 nan 0.000 0.449 301 Q N 0.381 120.402 119.800 0.369 0.000 2.167 301 Q HA -0.108 4.234 4.340 0.002 0.000 0.202 301 Q C 2.318 178.634 176.000 0.526 0.000 0.970 301 Q CA 0.750 56.770 55.803 0.361 0.000 0.855 301 Q CB -0.197 28.647 28.738 0.177 0.000 0.911 301 Q HN 0.144 nan 8.270 nan 0.000 0.438 302 L N 0.423 122.005 121.223 0.597 0.000 2.027 302 L HA -0.091 4.251 4.340 0.002 0.000 0.206 302 L C 2.121 179.223 176.870 0.385 0.000 1.074 302 L CA 1.548 56.679 54.840 0.486 0.000 0.745 302 L CB -0.653 41.612 42.059 0.343 0.000 0.898 302 L HN 0.182 nan 8.230 nan 0.000 0.433 303 F N -0.396 119.684 119.950 0.216 0.000 2.161 303 F HA -0.222 4.306 4.527 0.002 0.000 0.300 303 F C 2.395 178.215 175.800 0.034 0.000 1.089 303 F CA 1.856 59.909 58.000 0.089 0.000 1.282 303 F CB -0.376 38.633 39.000 0.015 0.000 1.010 303 F HN 0.121 nan 8.300 nan 0.000 0.485 304 S N -0.192 115.658 115.700 0.251 0.000 2.406 304 S HA -0.017 4.455 4.470 0.002 0.000 0.228 304 S C 2.099 176.720 174.600 0.034 0.000 1.020 304 S CA 0.884 59.152 58.200 0.113 0.000 0.965 304 S CB -0.453 62.917 63.200 0.284 0.000 0.798 304 S HN 0.526 nan 8.310 nan 0.000 0.488 305 A N 0.424 123.326 122.820 0.136 0.000 2.081 305 A HA 0.522 4.844 4.320 0.002 0.000 0.214 305 A C 1.183 178.770 177.584 0.004 0.000 1.158 305 A CA 0.731 52.835 52.037 0.111 0.000 0.724 305 A CB -0.855 18.306 19.000 0.269 0.000 0.826 305 A HN 0.904 nan 8.150 nan 0.000 0.463 306 G N -1.255 107.543 108.800 -0.004 0.000 2.825 306 G HA2 -0.054 3.907 3.960 0.002 0.000 0.686 306 G HA3 -0.054 3.907 3.960 0.002 0.000 0.686 306 G C 0.319 175.045 174.900 -0.289 0.000 1.362 306 G CA -0.065 44.989 45.100 -0.075 0.000 0.975 306 G HN 1.044 nan 8.290 nan 0.000 0.594 307 L N 1.245 121.990 121.223 -0.796 0.000 1.997 307 L HA -0.116 4.226 4.340 0.002 0.000 0.216 307 L C 2.717 179.333 176.870 -0.423 0.000 1.074 307 L CA 3.219 57.583 54.840 -0.794 0.000 0.763 307 L CB -0.601 40.746 42.059 -1.186 0.000 0.890 307 L HN 0.784 nan 8.230 nan 0.000 0.434 308 E N -0.150 119.839 120.200 -0.351 0.000 2.068 308 E HA -0.306 4.045 4.350 0.002 0.000 0.207 308 E C 2.419 178.925 176.600 -0.157 0.000 1.032 308 E CA 1.838 58.101 56.400 -0.229 0.000 0.839 308 E CB -0.533 29.060 29.700 -0.177 0.000 0.758 308 E HN 0.528 nan 8.360 nan 0.000 0.457 309 R N 0.227 120.661 120.500 -0.110 0.000 2.092 309 R HA -0.045 4.296 4.340 0.002 0.000 0.231 309 R C 2.196 178.514 176.300 0.029 0.000 1.119 309 R CA 1.204 57.293 56.100 -0.019 0.000 0.970 309 R CB -0.177 30.136 30.300 0.021 0.000 0.864 309 R HN 0.157 nan 8.270 nan 0.000 0.440 310 A N 1.477 124.265 122.820 -0.054 0.000 1.892 310 A HA -0.179 4.143 4.320 0.002 0.000 0.218 310 A C 2.228 179.756 177.584 -0.094 0.000 1.188 310 A CA 1.384 53.307 52.037 -0.190 0.000 0.631 310 A CB -0.652 17.930 19.000 -0.696 0.000 0.822 310 A HN 0.347 nan 8.150 nan 0.000 0.447 311 L N -0.762 120.379 121.223 -0.137 0.000 2.042 311 L HA -0.180 4.161 4.340 0.002 0.000 0.210 311 L C 2.889 179.810 176.870 0.084 0.000 1.076 311 L CA 1.563 56.346 54.840 -0.095 0.000 0.749 311 L CB -0.478 41.380 42.059 -0.335 0.000 0.893 311 L HN 0.349 nan 8.230 nan 0.000 0.432 312 S N -0.661 115.061 115.700 0.036 0.000 2.382 312 S HA -0.135 4.336 4.470 0.002 0.000 0.228 312 S C 2.024 176.713 174.600 0.149 0.000 1.027 312 S CA 1.063 59.313 58.200 0.084 0.000 0.991 312 S CB -0.107 63.113 63.200 0.034 0.000 0.823 312 S HN 0.159 nan 8.310 nan 0.000 0.469 313 V N 2.000 122.021 119.914 0.179 0.000 2.255 313 V HA -0.163 3.959 4.120 0.002 0.000 0.247 313 V C 2.542 178.767 176.094 0.218 0.000 1.051 313 V CA 1.666 64.096 62.300 0.217 0.000 1.018 313 V CB -0.588 31.461 31.823 0.377 0.000 0.641 313 V HN 0.358 nan 8.190 nan 0.000 0.445 314 E N -0.006 120.362 120.200 0.279 0.000 2.150 314 E HA -0.141 4.211 4.350 0.002 0.000 0.193 314 E C 2.344 179.060 176.600 0.193 0.000 0.985 314 E CA 1.597 58.139 56.400 0.236 0.000 0.814 314 E CB -0.561 29.299 29.700 0.266 0.000 0.752 314 E HN 0.616 nan 8.360 nan 0.000 0.466 315 T N 0.616 115.359 114.554 0.314 0.000 2.812 315 T HA -0.061 4.291 4.350 0.002 0.000 0.264 315 T C 2.081 176.895 174.700 0.189 0.000 1.042 315 T CA 1.037 63.327 62.100 0.316 0.000 1.140 315 T CB -0.108 69.003 68.868 0.404 0.000 0.870 315 T HN -0.024 nan 8.240 nan 0.000 0.445 316 V N 1.501 121.492 119.914 0.129 0.000 2.427 316 V HA -0.131 3.990 4.120 0.002 0.000 0.248 316 V C 2.610 178.713 176.094 0.014 0.000 1.051 316 V CA 1.522 63.852 62.300 0.049 0.000 1.048 316 V CB -0.604 31.228 31.823 0.016 0.000 0.666 316 V HN 0.352 nan 8.190 nan 0.000 0.456 317 R N 0.282 120.798 120.500 0.026 0.000 2.083 317 R HA -0.214 4.127 4.340 0.002 0.000 0.237 317 R C 2.338 178.672 176.300 0.055 0.000 1.137 317 R CA 1.838 57.951 56.100 0.021 0.000 0.951 317 R CB -0.479 29.829 30.300 0.014 0.000 0.851 317 R HN 0.495 nan 8.270 nan 0.000 0.434 318 A N 0.606 123.455 122.820 0.049 0.000 1.940 318 A HA -0.126 4.195 4.320 0.002 0.000 0.219 318 A C 2.280 179.862 177.584 -0.005 0.000 1.176 318 A CA 1.765 53.812 52.037 0.017 0.000 0.631 318 A CB -0.676 18.329 19.000 0.010 0.000 0.814 318 A HN 0.541 nan 8.150 nan 0.000 0.446 319 A N -2.016 120.822 122.820 0.030 0.000 2.121 319 A HA 0.108 4.430 4.320 0.002 0.000 0.218 319 A C 1.846 179.392 177.584 -0.063 0.000 1.154 319 A CA 1.396 53.425 52.037 -0.012 0.000 0.679 319 A CB -0.526 18.460 19.000 -0.024 0.000 0.795 319 A HN 0.737 nan 8.150 nan 0.000 0.458 320 F N 0.756 120.588 119.950 -0.197 0.000 2.437 320 F HA 0.001 4.530 4.527 0.003 0.000 0.288 320 F C 2.431 178.037 175.800 -0.324 0.000 1.085 320 F CA 1.912 59.701 58.000 -0.351 0.000 1.430 320 F CB -0.256 38.587 39.000 -0.262 0.000 1.120 320 F HN 0.230 nan 8.300 nan 0.000 0.556 321 T N -3.046 111.311 114.554 -0.328 0.000 2.939 321 T HA 0.328 4.679 4.350 0.002 0.000 0.254 321 T C 1.911 176.445 174.700 -0.277 0.000 1.041 321 T CA 0.942 62.840 62.100 -0.336 0.000 1.142 321 T CB -0.322 68.486 68.868 -0.100 0.000 0.874 321 T HN 0.624 nan 8.240 nan 0.000 0.452 322 G N 1.409 110.093 108.800 -0.193 0.000 2.218 322 G HA2 0.034 3.995 3.960 0.002 0.000 0.216 322 G HA3 0.034 3.995 3.960 0.002 0.000 0.216 322 G C 0.277 175.114 174.900 -0.105 0.000 0.994 322 G CA -0.107 44.904 45.100 -0.148 0.000 0.637 322 G HN 1.179 nan 8.290 nan 0.000 0.505 323 A N 1.603 124.378 122.820 -0.075 0.000 2.354 323 A HA 0.700 5.022 4.320 0.002 0.000 0.281 323 A C -1.776 175.780 177.584 -0.047 0.000 1.174 323 A CA -0.980 51.037 52.037 -0.033 0.000 0.828 323 A CB 0.258 19.282 19.000 0.040 0.000 1.099 323 A HN 0.152 nan 8.150 nan 0.000 0.516 324 P HA 0.172 nan 4.420 nan 0.000 0.268 324 P C -2.045 175.153 177.300 -0.169 0.000 1.204 324 P CA -0.936 62.039 63.100 -0.209 0.000 0.768 324 P CB 0.320 31.870 31.700 -0.250 0.000 0.842 325 P HA -0.009 nan 4.420 nan 0.000 0.240 325 P C 1.505 178.587 177.300 -0.363 0.000 1.190 325 P CA 0.707 63.630 63.100 -0.295 0.000 0.781 325 P CB -0.125 31.226 31.700 -0.581 0.000 0.931 326 G N 2.418 111.036 108.800 -0.303 0.000 2.833 326 G HA2 -0.280 3.682 3.960 0.002 0.000 0.226 326 G HA3 -0.280 3.682 3.960 0.002 0.000 0.226 326 G C -0.750 174.047 174.900 -0.172 0.000 1.228 326 G CA 1.774 46.761 45.100 -0.189 0.000 0.779 326 G HN 0.253 nan 8.290 nan 0.000 0.651 327 P HA -0.111 nan 4.420 nan 0.000 0.215 327 P C 1.402 178.442 177.300 -0.435 0.000 1.153 327 P CA 1.562 64.399 63.100 -0.439 0.000 0.853 327 P CB -0.185 31.113 31.700 -0.671 0.000 0.788 328 W N -1.062 120.206 121.300 -0.054 0.000 2.378 328 W HA -0.092 4.570 4.660 0.002 0.000 0.313 328 W C 2.650 179.190 176.519 0.035 0.000 1.197 328 W CA 0.932 58.266 57.345 -0.019 0.000 1.304 328 W CB -1.487 27.957 29.460 -0.026 0.000 1.148 328 W HN 0.153 nan 8.180 nan 0.000 0.494 329 H N -0.469 118.701 119.070 0.167 0.000 2.357 329 H HA -0.248 4.310 4.556 0.002 0.000 0.296 329 H C 1.990 177.331 175.328 0.022 0.000 1.108 329 H CA 1.464 57.556 56.048 0.073 0.000 1.273 329 H CB -0.025 29.786 29.762 0.082 0.000 1.367 329 H HN 0.033 nan 8.280 nan 0.000 0.498 330 E N 1.193 121.470 120.200 0.127 0.000 2.106 330 E HA -0.107 4.244 4.350 0.002 0.000 0.192 330 E C 1.973 178.594 176.600 0.035 0.000 0.984 330 E CA 1.198 57.625 56.400 0.045 0.000 0.806 330 E CB 0.089 29.782 29.700 -0.011 0.000 0.750 330 E HN 0.276 nan 8.360 nan 0.000 0.458 331 K N -0.488 119.939 120.400 0.045 0.000 2.103 331 K HA 0.048 4.369 4.320 0.002 0.000 0.204 331 K C 2.153 178.802 176.600 0.082 0.000 1.052 331 K CA 0.819 57.146 56.287 0.067 0.000 0.945 331 K CB -0.072 32.493 32.500 0.108 0.000 0.722 331 K HN 0.124 nan 8.250 nan 0.000 0.443 332 L N 0.270 121.538 121.223 0.074 0.000 2.017 332 L HA -0.216 4.125 4.340 0.002 0.000 0.208 332 L C 2.495 179.382 176.870 0.028 0.000 1.073 332 L CA 1.353 56.188 54.840 -0.008 0.000 0.745 332 L CB -0.333 41.653 42.059 -0.122 0.000 0.894 332 L HN 0.151 nan 8.230 nan 0.000 0.432 333 R N -0.486 120.027 120.500 0.021 0.000 2.103 333 R HA -0.206 4.135 4.340 0.002 0.000 0.242 333 R C 2.496 178.849 176.300 0.088 0.000 1.142 333 R CA 1.713 57.830 56.100 0.028 0.000 0.960 333 R CB -0.188 30.116 30.300 0.007 0.000 0.858 333 R HN 0.267 nan 8.270 nan 0.000 0.439 334 R N -0.292 120.250 120.500 0.070 0.000 2.062 334 R HA -0.066 4.275 4.340 0.002 0.000 0.231 334 R C 2.400 178.749 176.300 0.083 0.000 1.136 334 R CA 1.424 57.564 56.100 0.067 0.000 0.948 334 R CB -0.135 30.194 30.300 0.047 0.000 0.845 334 R HN 0.145 nan 8.270 nan 0.000 0.430 335 R N -0.444 120.111 120.500 0.091 0.000 2.094 335 R HA -0.196 4.145 4.340 0.002 0.000 0.239 335 R C 2.170 178.535 176.300 0.107 0.000 1.137 335 R CA 2.032 58.188 56.100 0.094 0.000 0.943 335 R CB -0.492 29.870 30.300 0.104 0.000 0.850 335 R HN 0.188 nan 8.270 nan 0.000 0.433 336 F N 0.856 120.805 119.950 -0.002 0.000 2.161 336 F HA -0.197 4.331 4.527 0.003 0.000 0.300 336 F C 1.971 177.778 175.800 0.012 0.000 1.089 336 F CA 1.543 59.543 58.000 -0.000 0.000 1.282 336 F CB -0.126 38.848 39.000 -0.044 0.000 1.010 336 F HN 0.032 nan 8.300 nan 0.000 0.485 337 A N -1.318 121.598 122.820 0.160 0.000 2.235 337 A HA 0.049 4.370 4.320 0.002 0.000 0.208 337 A C 1.766 179.345 177.584 -0.009 0.000 1.172 337 A CA 1.158 53.242 52.037 0.078 0.000 0.786 337 A CB -0.682 18.384 19.000 0.109 0.000 0.804 337 A HN 0.353 nan 8.150 nan 0.000 0.479 338 S N -0.656 115.029 115.700 -0.026 0.000 2.603 338 S HA 0.310 4.782 4.470 0.002 0.000 0.232 338 S C 0.261 174.830 174.600 -0.051 0.000 1.016 338 S CA -0.498 57.687 58.200 -0.025 0.000 0.976 338 S CB -0.079 63.124 63.200 0.005 0.000 0.921 338 S HN 0.418 nan 8.310 nan 0.000 0.516 339 L N 3.122 124.276 121.223 -0.114 0.000 2.562 339 L HA 0.107 4.448 4.340 0.002 0.000 0.271 339 L C -1.537 175.279 176.870 -0.090 0.000 1.167 339 L CA -1.265 53.509 54.840 -0.111 0.000 0.917 339 L CB 0.453 42.381 42.059 -0.219 0.000 1.187 339 L HN 0.011 nan 8.230 nan 0.000 0.482 340 P HA -0.149 nan 4.420 nan 0.000 0.218 340 P C -0.269 177.009 177.300 -0.037 0.000 1.146 340 P CA 1.380 64.454 63.100 -0.044 0.000 0.820 340 P CB 0.107 31.778 31.700 -0.048 0.000 0.778 341 I N -7.455 113.101 120.570 -0.023 0.000 2.994 341 I HA 0.467 4.638 4.170 0.002 0.000 0.306 341 I C 0.348 176.535 176.117 0.118 0.000 1.195 341 I CA -1.046 60.273 61.300 0.032 0.000 1.001 341 I CB 2.638 40.670 38.000 0.054 0.000 1.244 341 I HN -0.515 nan 8.210 nan 0.000 0.437 342 K N 0.627 121.066 120.400 0.066 0.000 2.425 342 K HA 0.269 4.590 4.320 0.002 0.000 0.201 342 K C -0.016 176.493 176.600 -0.153 0.000 1.128 342 K CA 0.526 56.759 56.287 -0.089 0.000 1.000 342 K CB 0.923 33.284 32.500 -0.232 0.000 0.961 342 K HN 0.899 nan 8.250 nan 0.000 0.555 343 T N -2.443 112.102 114.554 -0.015 0.000 2.901 343 T HA 0.370 4.722 4.350 0.002 0.000 0.293 343 T C 0.458 175.207 174.700 0.082 0.000 1.084 343 T CA -0.963 61.063 62.100 -0.124 0.000 1.008 343 T CB 2.031 70.851 68.868 -0.080 0.000 1.170 343 T HN -0.219 nan 8.240 nan 0.000 0.509 344 K N 0.157 120.571 120.400 0.024 0.000 2.362 344 K HA 0.060 4.381 4.320 0.002 0.000 0.200 344 K C 2.198 178.817 176.600 0.032 0.000 1.046 344 K CA 0.951 57.267 56.287 0.048 0.000 0.952 344 K CB -0.446 32.023 32.500 -0.050 0.000 0.753 344 K HN 0.793 nan 8.250 nan 0.000 0.466 345 G N 0.643 109.448 108.800 0.009 0.000 2.464 345 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 345 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 345 G C 1.087 175.997 174.900 0.016 0.000 1.138 345 G CA 0.210 45.313 45.100 0.005 0.000 0.793 345 G HN 0.284 nan 8.290 nan 0.000 0.539 346 E N -0.617 119.599 120.200 0.028 0.000 2.268 346 E HA -0.006 4.346 4.350 0.002 0.000 0.195 346 E C 0.449 177.069 176.600 0.034 0.000 0.995 346 E CA -0.461 55.956 56.400 0.029 0.000 0.836 346 E CB -0.049 29.672 29.700 0.036 0.000 0.763 346 E HN 0.207 nan 8.360 nan 0.000 0.491 347 L N 0.753 122.003 121.223 0.045 0.000 2.653 347 L HA -0.157 4.184 4.340 0.002 0.000 0.288 347 L C 0.989 177.885 176.870 0.042 0.000 1.243 347 L CA 0.540 55.409 54.840 0.048 0.000 0.906 347 L CB 0.684 42.783 42.059 0.067 0.000 1.154 347 L HN -0.045 nan 8.230 nan 0.000 0.498 348 A N 4.469 127.318 122.820 0.048 0.000 2.235 348 A HA 0.273 4.594 4.320 0.002 0.000 0.208 348 A C 0.521 178.150 177.584 0.074 0.000 1.172 348 A CA 0.368 52.439 52.037 0.057 0.000 0.786 348 A CB -0.052 18.986 19.000 0.063 0.000 0.804 348 A HN 0.446 nan 8.150 nan 0.000 0.479 349 V N 0.171 120.127 119.914 0.069 0.000 2.925 349 V HA 0.428 4.550 4.120 0.002 0.000 0.311 349 V C -1.221 174.870 176.094 -0.005 0.000 1.104 349 V CA -0.888 61.448 62.300 0.059 0.000 0.954 349 V CB 2.312 34.230 31.823 0.159 0.000 1.022 349 V HN 0.560 nan 8.190 nan 0.000 0.427 350 N N 2.410 121.059 118.700 -0.085 0.000 2.335 350 N HA 0.483 5.224 4.740 0.002 0.000 0.304 350 N C 1.032 176.457 175.510 -0.141 0.000 1.135 350 N CA 0.189 53.183 53.050 -0.093 0.000 0.817 350 N CB 2.088 40.519 38.487 -0.095 0.000 1.294 350 N HN 0.610 nan 8.380 nan 0.000 0.497 351 G N 1.341 110.071 108.800 -0.116 0.000 2.507 351 G HA2 -0.278 3.684 3.960 0.002 0.000 0.221 351 G HA3 -0.278 3.684 3.960 0.002 0.000 0.221 351 G C 1.056 175.842 174.900 -0.190 0.000 1.119 351 G CA 0.851 45.858 45.100 -0.155 0.000 0.751 351 G HN 0.675 nan 8.290 nan 0.000 0.574 352 K N -0.065 120.231 120.400 -0.173 0.000 2.228 352 K HA 0.003 4.324 4.320 0.002 0.000 0.202 352 K C 1.944 178.393 176.600 -0.252 0.000 1.051 352 K CA 0.722 56.911 56.287 -0.163 0.000 0.960 352 K CB 0.054 32.484 32.500 -0.118 0.000 0.743 352 K HN 0.165 nan 8.250 nan 0.000 0.458 353 D N 0.658 120.819 120.400 -0.397 0.000 2.097 353 D HA -0.147 4.494 4.640 0.002 0.000 0.195 353 D C 1.896 177.593 176.300 -1.005 0.000 0.989 353 D CA 0.977 54.477 54.000 -0.833 0.000 0.827 353 D CB -0.168 40.024 40.800 -1.014 0.000 0.966 353 D HN -0.086 nan 8.370 nan 0.000 0.456 354 V N 1.060 120.666 119.914 -0.514 0.000 2.407 354 V HA -0.209 3.912 4.120 0.002 0.000 0.248 354 V C 2.439 178.649 176.094 0.194 0.000 1.055 354 V CA 1.013 63.276 62.300 -0.061 0.000 1.049 354 V CB -0.245 31.581 31.823 0.005 0.000 0.662 354 V HN 0.137 nan 8.190 nan 0.000 0.455 355 I N -0.122 120.486 120.570 0.064 0.000 2.142 355 I HA -0.229 3.942 4.170 0.002 0.000 0.240 355 I C 2.534 178.763 176.117 0.187 0.000 1.078 355 I CA 1.798 63.237 61.300 0.231 0.000 1.343 355 I CB -0.355 37.710 38.000 0.109 0.000 1.046 355 I HN 0.304 nan 8.210 nan 0.000 0.405 356 E N 0.231 120.451 120.200 0.033 0.000 2.204 356 E HA -0.232 4.120 4.350 0.002 0.000 0.195 356 E C 1.830 178.609 176.600 0.298 0.000 0.990 356 E CA 1.458 57.913 56.400 0.091 0.000 0.821 356 E CB -0.127 29.572 29.700 -0.002 0.000 0.750 356 E HN 0.416 nan 8.360 nan 0.000 0.477 357 W N -0.715 120.704 121.300 0.199 0.000 2.539 357 W HA 0.154 4.815 4.660 0.002 0.000 0.281 357 W C 1.523 178.161 176.519 0.199 0.000 1.220 357 W CA 0.286 57.782 57.345 0.253 0.000 1.332 357 W CB -0.360 29.307 29.460 0.346 0.000 1.095 357 W HN -0.086 nan 8.180 nan 0.000 0.571 358 V N 0.361 120.528 119.914 0.422 0.000 3.542 358 V HA 0.241 4.363 4.120 0.002 0.000 0.296 358 V C 1.482 177.619 176.094 0.071 0.000 1.364 358 V CA 0.616 63.034 62.300 0.196 0.000 1.118 358 V CB -0.707 31.185 31.823 0.116 0.000 0.972 358 V HN 0.277 nan 8.190 nan 0.000 0.430 359 G N 2.017 110.894 108.800 0.129 0.000 2.451 359 G HA2 -0.335 3.627 3.960 0.002 0.000 0.296 359 G HA3 -0.335 3.627 3.960 0.002 0.000 0.296 359 G C 0.098 175.004 174.900 0.009 0.000 0.922 359 G CA 1.353 46.497 45.100 0.073 0.000 1.074 359 G HN 0.643 nan 8.290 nan 0.000 0.509 360 K N 0.386 120.800 120.400 0.023 0.000 2.371 360 K HA 0.643 4.964 4.320 0.002 0.000 0.251 360 K C -2.086 174.648 176.600 0.223 0.000 0.934 360 K CA -2.227 54.039 56.287 -0.035 0.000 0.798 360 K CB 2.430 34.635 32.500 -0.493 0.000 1.204 360 K HN -0.004 nan 8.250 nan 0.000 0.427 361 P HA 0.019 nan 4.420 nan 0.000 0.271 361 P C -0.701 176.804 177.300 0.341 0.000 1.233 361 P CA -0.328 62.899 63.100 0.211 0.000 0.789 361 P CB 0.599 32.382 31.700 0.138 0.000 0.951 362 A N 0.827 123.765 122.820 0.197 0.000 2.507 362 A HA 0.496 4.817 4.320 0.002 0.000 0.235 362 A C 0.815 178.469 177.584 0.118 0.000 1.070 362 A CA 1.058 53.159 52.037 0.107 0.000 0.768 362 A CB -0.896 18.117 19.000 0.022 0.000 1.011 362 A HN 0.895 nan 8.150 nan 0.000 0.502 363 G N 0.039 108.822 108.800 -0.028 0.000 2.317 363 G HA2 0.412 4.373 3.960 0.002 0.000 0.293 363 G HA3 0.412 4.373 3.960 0.002 0.000 0.293 363 G C -2.611 172.229 174.900 -0.100 0.000 1.287 363 G CA 0.070 45.183 45.100 0.023 0.000 0.850 363 G HN 0.336 nan 8.290 nan 0.000 0.515 364 P HA 0.009 nan 4.420 nan 0.000 0.222 364 P C 1.725 179.036 177.300 0.018 0.000 1.147 364 P CA 1.548 64.653 63.100 0.008 0.000 0.790 364 P CB -0.006 31.733 31.700 0.065 0.000 0.780 365 W N -1.048 120.268 121.300 0.028 0.000 2.465 365 W HA -0.029 4.632 4.660 0.002 0.000 0.268 365 W C 0.977 177.521 176.519 0.041 0.000 1.242 365 W CA 0.277 57.641 57.345 0.032 0.000 1.248 365 W CB -1.467 28.010 29.460 0.028 0.000 1.118 365 W HN -0.221 nan 8.180 nan 0.000 0.587 366 V N 2.284 121.613 119.914 -0.975 0.000 2.307 366 V HA -0.304 3.817 4.120 0.002 0.000 0.245 366 V C 2.905 178.779 176.094 -0.367 0.000 1.045 366 V CA 2.429 64.121 62.300 -1.014 0.000 1.024 366 V CB -0.978 30.288 31.823 -0.929 0.000 0.651 366 V HN 0.063 nan 8.190 nan 0.000 0.449 367 K N 0.310 120.580 120.400 -0.217 0.000 2.000 367 K HA -0.303 4.019 4.320 0.002 0.000 0.218 367 K C 2.153 178.753 176.600 0.001 0.000 1.053 367 K CA 2.461 58.709 56.287 -0.064 0.000 0.946 367 K CB -0.408 32.078 32.500 -0.024 0.000 0.723 367 K HN 0.536 nan 8.250 nan 0.000 0.446 368 E N -0.394 119.822 120.200 0.027 0.000 2.169 368 E HA -0.253 4.099 4.350 0.002 0.000 0.202 368 E C 1.877 178.536 176.600 0.097 0.000 1.016 368 E CA 1.386 57.831 56.400 0.075 0.000 0.817 368 E CB -0.137 29.631 29.700 0.114 0.000 0.736 368 E HN 0.478 nan 8.360 nan 0.000 0.462 369 A N 0.885 123.773 122.820 0.113 0.000 1.841 369 A HA -0.147 4.175 4.320 0.002 0.000 0.214 369 A C 2.180 179.844 177.584 0.133 0.000 1.195 369 A CA 0.990 53.134 52.037 0.177 0.000 0.611 369 A CB -0.680 18.448 19.000 0.214 0.000 0.835 369 A HN 0.145 nan 8.150 nan 0.000 0.443 370 L N -0.663 120.603 121.223 0.072 0.000 2.042 370 L HA -0.250 4.092 4.340 0.002 0.000 0.210 370 L C 2.366 179.308 176.870 0.119 0.000 1.076 370 L CA 1.879 56.776 54.840 0.095 0.000 0.749 370 L CB -0.687 41.413 42.059 0.069 0.000 0.893 370 L HN 0.461 nan 8.230 nan 0.000 0.432 371 D N -0.138 120.318 120.400 0.094 0.000 2.106 371 D HA -0.242 4.400 4.640 0.002 0.000 0.191 371 D C 2.161 178.241 176.300 -0.366 0.000 0.997 371 D CA 1.683 55.648 54.000 -0.059 0.000 0.834 371 D CB 0.041 40.851 40.800 0.015 0.000 0.956 371 D HN 0.311 nan 8.370 nan 0.000 0.448 372 A N -0.348 122.396 122.820 -0.126 0.000 1.972 372 A HA -0.116 4.205 4.320 0.002 0.000 0.219 372 A C 2.247 179.741 177.584 -0.150 0.000 1.169 372 A CA 1.061 53.052 52.037 -0.076 0.000 0.635 372 A CB -0.679 18.420 19.000 0.165 0.000 0.810 372 A HN 0.346 nan 8.150 nan 0.000 0.446 373 I N -0.568 119.938 120.570 -0.106 0.000 2.133 373 I HA -0.257 3.915 4.170 0.002 0.000 0.238 373 I C 2.687 178.642 176.117 -0.270 0.000 1.074 373 I CA 1.534 62.687 61.300 -0.245 0.000 1.342 373 I CB -0.698 37.299 38.000 -0.004 0.000 1.053 373 I HN 0.822 nan 8.210 nan 0.000 0.404 374 W N 2.796 123.989 121.300 -0.179 0.000 2.305 374 W HA -0.264 4.397 4.660 0.002 0.000 0.308 374 W C 2.179 178.495 176.519 -0.338 0.000 1.226 374 W CA 1.073 58.265 57.345 -0.254 0.000 1.253 374 W CB -1.038 28.295 29.460 -0.212 0.000 1.146 374 W HN 0.069 nan 8.180 nan 0.000 0.507 375 R N 0.980 120.959 120.500 -0.868 0.000 2.096 375 R HA -0.109 4.232 4.340 0.002 0.000 0.235 375 R C 2.756 178.801 176.300 -0.424 0.000 1.127 375 R CA 1.940 57.526 56.100 -0.856 0.000 0.968 375 R CB -0.719 29.021 30.300 -0.934 0.000 0.861 375 R HN 0.323 nan 8.270 nan 0.000 0.440 376 A N 0.491 123.040 122.820 -0.453 0.000 1.929 376 A HA -0.056 4.266 4.320 0.002 0.000 0.216 376 A C 2.317 179.674 177.584 -0.377 0.000 1.176 376 A CA 0.926 52.684 52.037 -0.465 0.000 0.628 376 A CB -0.301 18.125 19.000 -0.958 0.000 0.816 376 A HN 0.092 nan 8.150 nan 0.000 0.444 377 V N -0.356 119.355 119.914 -0.337 0.000 2.343 377 V HA -0.231 3.890 4.120 0.002 0.000 0.247 377 V C 2.540 178.546 176.094 -0.147 0.000 1.051 377 V CA 2.044 64.215 62.300 -0.214 0.000 1.036 377 V CB -0.814 30.921 31.823 -0.147 0.000 0.654 377 V HN 0.354 nan 8.190 nan 0.000 0.451 378 V N 0.449 120.280 119.914 -0.138 0.000 2.358 378 V HA -0.184 3.938 4.120 0.002 0.000 0.246 378 V C 2.114 178.173 176.094 -0.059 0.000 1.047 378 V CA 1.876 64.117 62.300 -0.098 0.000 1.035 378 V CB -0.733 31.038 31.823 -0.086 0.000 0.658 378 V HN 0.585 nan 8.190 nan 0.000 0.452 379 N N 0.342 118.993 118.700 -0.082 0.000 2.571 379 N HA -0.029 4.713 4.740 0.002 0.000 0.189 379 N C 1.506 176.985 175.510 -0.052 0.000 1.154 379 N CA 1.032 54.050 53.050 -0.052 0.000 0.907 379 N CB 0.213 38.664 38.487 -0.060 0.000 0.977 379 N HN 0.615 nan 8.380 nan 0.000 0.449 380 G N 1.359 110.113 108.800 -0.078 0.000 2.221 380 G HA2 -0.307 3.655 3.960 0.002 0.000 0.265 380 G HA3 -0.307 3.655 3.960 0.002 0.000 0.265 380 G C 0.689 175.550 174.900 -0.065 0.000 1.041 380 G CA 0.519 45.579 45.100 -0.066 0.000 0.807 380 G HN 0.433 nan 8.290 nan 0.000 0.502 381 E N -1.541 118.600 120.200 -0.099 0.000 2.285 381 E HA 0.310 4.662 4.350 0.002 0.000 0.194 381 E C 0.867 177.411 176.600 -0.093 0.000 0.997 381 E CA 0.987 57.348 56.400 -0.066 0.000 0.845 381 E CB 0.652 30.323 29.700 -0.048 0.000 0.782 381 E HN 0.555 nan 8.360 nan 0.000 0.491 382 V N 1.173 120.975 119.914 -0.187 0.000 2.969 382 V HA 0.075 4.196 4.120 0.002 0.000 0.304 382 V C -1.435 174.576 176.094 -0.138 0.000 1.192 382 V CA -0.925 61.272 62.300 -0.172 0.000 0.962 382 V CB 2.115 33.714 31.823 -0.374 0.000 1.045 382 V HN 0.001 nan 8.190 nan 0.000 0.428 383 E N 3.243 123.404 120.200 -0.066 0.000 2.418 383 E HA 0.019 4.370 4.350 0.002 0.000 0.261 383 E C -0.267 176.306 176.600 -0.044 0.000 1.070 383 E CA -0.090 56.284 56.400 -0.043 0.000 0.931 383 E CB 0.405 30.099 29.700 -0.011 0.000 0.954 383 E HN 0.574 nan 8.360 nan 0.000 0.439 384 N N 2.687 121.368 118.700 -0.032 0.000 3.103 384 N HA -0.052 4.690 4.740 0.002 0.000 0.305 384 N C -1.051 174.471 175.510 0.020 0.000 1.232 384 N CA 0.378 53.421 53.050 -0.012 0.000 1.190 384 N CB 0.036 38.516 38.487 -0.011 0.000 1.461 384 N HN 0.357 nan 8.380 nan 0.000 0.538 385 E N 0.986 121.208 120.200 0.037 0.000 2.340 385 E HA 0.139 4.490 4.350 0.002 0.000 0.273 385 E C 0.044 176.711 176.600 0.111 0.000 0.891 385 E CA -0.493 55.944 56.400 0.063 0.000 0.757 385 E CB 1.550 31.278 29.700 0.047 0.000 1.231 385 E HN 0.174 nan 8.360 nan 0.000 0.439 386 K N 1.841 122.327 120.400 0.143 0.000 1.978 386 K HA -0.246 4.076 4.320 0.002 0.000 0.214 386 K C 1.656 178.383 176.600 0.211 0.000 1.049 386 K CA 2.216 58.650 56.287 0.246 0.000 0.939 386 K CB -0.089 32.553 32.500 0.236 0.000 0.721 386 K HN 0.493 nan 8.250 nan 0.000 0.441 387 E N 0.440 120.713 120.200 0.121 0.000 2.130 387 E HA -0.222 4.129 4.350 0.002 0.000 0.196 387 E C 1.937 178.595 176.600 0.097 0.000 0.998 387 E CA 1.598 58.040 56.400 0.070 0.000 0.806 387 E CB 0.067 29.794 29.700 0.045 0.000 0.738 387 E HN 0.203 nan 8.360 nan 0.000 0.459 388 R N -0.531 120.027 120.500 0.096 0.000 2.127 388 R HA 0.141 4.483 4.340 0.002 0.000 0.217 388 R C 2.387 178.765 176.300 0.131 0.000 1.074 388 R CA 0.965 57.121 56.100 0.094 0.000 0.991 388 R CB -0.062 30.277 30.300 0.064 0.000 0.895 388 R HN 0.277 nan 8.270 nan 0.000 0.450 389 I N -0.195 120.467 120.570 0.153 0.000 2.252 389 I HA -0.311 3.861 4.170 0.002 0.000 0.245 389 I C 2.120 178.376 176.117 0.232 0.000 1.102 389 I CA 1.155 62.587 61.300 0.221 0.000 1.385 389 I CB -0.327 37.828 38.000 0.258 0.000 1.064 389 I HN 0.162 nan 8.210 nan 0.000 0.414 390 Y N 2.027 122.243 120.300 -0.140 0.000 2.040 390 Y HA -0.413 4.138 4.550 0.002 0.000 0.275 390 Y C 2.524 178.265 175.900 -0.265 0.000 1.171 390 Y CA 1.800 59.524 58.100 -0.627 0.000 1.123 390 Y CB -0.685 37.139 38.460 -1.060 0.000 0.963 390 Y HN 0.144 nan 8.280 nan 0.000 0.493 391 A N -0.301 122.380 122.820 -0.231 0.000 1.883 391 A HA -0.273 4.048 4.320 0.002 0.000 0.217 391 A C 2.159 179.643 177.584 -0.168 0.000 1.186 391 A CA 1.774 53.659 52.037 -0.253 0.000 0.624 391 A CB -1.866 17.111 19.000 -0.038 0.000 0.822 391 A HN 0.852 nan 8.150 nan 0.000 0.444 392 W N 0.342 121.546 121.300 -0.161 0.000 2.335 392 W HA -0.043 4.619 4.660 0.003 0.000 0.311 392 W C 0.967 177.420 176.519 -0.110 0.000 1.213 392 W CA 1.555 58.840 57.345 -0.100 0.000 1.274 392 W CB -0.457 28.978 29.460 -0.042 0.000 1.148 392 W HN 0.293 nan 8.180 nan 0.000 0.498 396 R N 0.441 120.667 120.500 -0.456 0.000 2.312 396 R HA 0.236 4.578 4.340 0.002 0.000 0.205 396 R C 1.052 177.161 176.300 -0.319 0.000 0.904 396 R CA 0.768 56.573 56.100 -0.492 0.000 1.052 396 R CB 0.140 29.902 30.300 -0.897 0.000 1.014 396 R HN -0.115 nan 8.270 nan 0.000 0.503 397 N N 1.393 119.941 118.700 -0.253 0.000 2.395 397 N HA -0.050 4.692 4.740 0.002 0.000 0.175 397 N C 1.161 176.584 175.510 -0.145 0.000 1.029 397 N CA 0.962 53.910 53.050 -0.170 0.000 0.897 397 N CB 0.141 38.547 38.487 -0.135 0.000 0.991 397 N HN 0.442 nan 8.380 nan 0.000 0.441 398 R N -0.771 119.638 120.500 -0.152 0.000 2.275 398 R HA 0.236 4.578 4.340 0.002 0.000 0.199 398 R C 1.273 177.504 176.300 -0.115 0.000 0.989 398 R CA 0.909 56.936 56.100 -0.121 0.000 1.016 398 R CB -0.630 29.604 30.300 -0.110 0.000 0.918 398 R HN -0.104 nan 8.270 nan 0.000 0.473 399 T N 0.904 115.374 114.554 -0.139 0.000 2.851 399 T HA 0.060 4.411 4.350 0.002 0.000 0.262 399 T C 1.585 176.224 174.700 -0.103 0.000 1.043 399 T CA 0.759 62.785 62.100 -0.123 0.000 1.140 399 T CB -0.035 68.742 68.868 -0.153 0.000 0.872 399 T HN 0.256 nan 8.240 nan 0.000 0.446 400 R N 1.296 121.730 120.500 -0.109 0.000 2.193 400 R HA -0.020 4.321 4.340 0.002 0.000 0.229 400 R C 2.123 178.380 176.300 -0.072 0.000 1.110 400 R CA 0.820 56.869 56.100 -0.084 0.000 0.988 400 R CB -0.199 30.052 30.300 -0.082 0.000 0.871 400 R HN 0.472 nan 8.270 nan 0.000 0.458 401 E N 1.066 121.220 120.200 -0.077 0.000 2.076 401 E HA -0.093 4.259 4.350 0.002 0.000 0.190 401 E C 1.657 178.223 176.600 -0.056 0.000 0.979 401 E CA 0.808 57.169 56.400 -0.065 0.000 0.807 401 E CB -0.050 29.610 29.700 -0.067 0.000 0.761 401 E HN 0.260 nan 8.360 nan 0.000 0.454 402 K N 0.601 120.965 120.400 -0.060 0.000 2.365 402 K HA -0.017 4.305 4.320 0.002 0.000 0.199 402 K C 1.567 178.140 176.600 -0.045 0.000 1.045 402 K CA 0.356 56.612 56.287 -0.051 0.000 0.962 402 K CB 0.153 32.620 32.500 -0.055 0.000 0.759 402 K HN -0.008 nan 8.250 nan 0.000 0.469 403 N N 0.016 118.687 118.700 -0.048 0.000 2.336 403 N HA -0.039 4.702 4.740 0.002 0.000 0.177 403 N C 0.982 176.472 175.510 -0.034 0.000 1.018 403 N CA 0.698 53.723 53.050 -0.041 0.000 0.878 403 N CB 0.098 38.559 38.487 -0.044 0.000 0.997 403 N HN 0.257 nan 8.380 nan 0.000 0.433 404 C N 0.000 119.279 119.300 -0.035 0.000 2.653 404 C HA 0.000 4.461 4.460 0.002 0.000 0.325 404 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 404 C CB 0.000 27.723 27.740 -0.028 0.000 2.134 404 C HN 0.000 nan 8.230 nan 0.000 0.568