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 1cjx_1_D DATA FIRST_RESID 4 DATA SEQUENCE YENPMGLMGF EFIEFASPTP GTLEPIFEIM GFTKVATHRS KNVHLYRQGE DATA SEQUENCE INLILNNEPN SIASYFAAEH GPSVCGMAFR VKDSQKAYNR ALELGAQPIH DATA SEQUENCE IDTGPMELNL PAIKGIGGAP LYLIDRFGEG SSIYDIDFVY LEGVERNPVG DATA SEQUENCE AGLKVIDHLT HNVYRGRMVY WANFYEKLFN FREARYFDIK GEYTGLTSKA DATA SEQUENCE MSAPDGMIRI PLNEESSKGA GQIEEFLMQF NGEGIQHVAF LTDDLVKTWD DATA SEQUENCE ALKKIGMRFM TAPPDTYYEM LEGRLPDHGE PVDQLQARGI LLDGSSVEGD DATA SEQUENCE KRLLLQIFSE TLMGPVFFEF IQRKGDDGFG EGNFKALFES IERDQVRRGV DATA SEQUENCE LAT 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 4 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 4 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 5 E N 1.948 122.232 120.200 0.140 0.000 2.415 5 E HA 0.009 4.360 4.350 0.001 0.000 0.262 5 E C -0.586 176.072 176.600 0.096 0.000 1.038 5 E CA 0.236 56.689 56.400 0.088 0.000 0.921 5 E CB 0.617 30.360 29.700 0.071 0.000 0.950 5 E HN 0.605 nan 8.360 nan 0.000 0.438 6 N N 4.329 123.073 118.700 0.073 0.000 2.752 6 N HA 0.187 4.928 4.740 0.001 0.000 0.260 6 N C -2.187 173.370 175.510 0.079 0.000 1.562 6 N CA -1.599 51.497 53.050 0.076 0.000 0.788 6 N CB 0.861 39.378 38.487 0.050 0.000 1.192 6 N HN 0.212 nan 8.380 nan 0.000 0.503 7 P HA -0.089 nan 4.420 nan 0.000 0.219 7 P C 1.031 178.377 177.300 0.076 0.000 1.146 7 P CA 1.004 64.141 63.100 0.063 0.000 0.808 7 P CB 0.307 32.032 31.700 0.041 0.000 0.779 8 M N -2.041 117.632 119.600 0.121 0.000 2.502 8 M HA 0.230 4.711 4.480 0.001 0.000 0.243 8 M C 1.137 177.536 176.300 0.165 0.000 1.130 8 M CA 0.757 56.155 55.300 0.162 0.000 1.055 8 M CB -1.126 31.656 32.600 0.303 0.000 1.457 8 M HN 0.090 nan 8.290 nan 0.000 0.488 9 G N 2.103 110.977 108.800 0.123 0.000 2.246 9 G HA2 -0.216 3.745 3.960 0.001 0.000 0.273 9 G HA3 -0.216 3.745 3.960 0.001 0.000 0.273 9 G C -0.194 174.759 174.900 0.089 0.000 1.055 9 G CA -0.294 44.865 45.100 0.100 0.000 0.851 9 G HN 0.334 nan 8.290 nan 0.000 0.500 10 L N -0.222 121.041 121.223 0.065 0.000 2.513 10 L HA 0.497 4.838 4.340 0.001 0.000 0.272 10 L C 1.273 178.084 176.870 -0.098 0.000 1.187 10 L CA 0.881 55.709 54.840 -0.021 0.000 0.895 10 L CB 0.721 42.717 42.059 -0.105 0.000 1.147 10 L HN 0.374 nan 8.230 nan 0.000 0.483 11 M N 3.512 123.026 119.600 -0.144 0.000 3.114 11 M HA 0.446 4.927 4.480 0.001 0.000 0.386 11 M C 0.433 176.583 176.300 -0.250 0.000 1.417 11 M CA -0.193 55.000 55.300 -0.178 0.000 0.785 11 M CB 0.661 33.169 32.600 -0.153 0.000 1.413 11 M HN 0.724 nan 8.290 nan 0.000 0.498 12 G N 0.212 108.831 108.800 -0.301 0.000 2.631 12 G HA2 -0.144 3.817 3.960 0.001 0.000 0.504 12 G HA3 -0.144 3.817 3.960 0.001 0.000 0.504 12 G C -0.979 173.755 174.900 -0.277 0.000 1.306 12 G CA -1.166 43.750 45.100 -0.307 0.000 0.897 12 G HN 0.190 nan 8.290 nan 0.000 0.520 13 F N 0.668 120.584 119.950 -0.057 0.000 2.429 13 F HA 0.542 5.069 4.527 0.001 0.000 0.348 13 F C 1.487 177.310 175.800 0.039 0.000 1.109 13 F CA 0.608 58.641 58.000 0.055 0.000 1.232 13 F CB 1.704 40.759 39.000 0.092 0.000 1.157 13 F HN 0.785 nan 8.300 nan 0.000 0.564 14 E N 2.347 122.687 120.200 0.233 0.000 2.152 14 E HA 0.155 4.506 4.350 0.001 0.000 0.195 14 E C -0.682 176.082 176.600 0.274 0.000 0.934 14 E CA 0.694 57.186 56.400 0.153 0.000 0.869 14 E CB 0.297 30.017 29.700 0.034 0.000 0.842 14 E HN 0.326 nan 8.360 nan 0.000 0.472 15 F N -0.994 119.091 119.950 0.224 0.000 2.713 15 F HA 0.616 5.144 4.527 0.001 0.000 0.311 15 F C -1.273 174.602 175.800 0.125 0.000 1.141 15 F CA -1.650 56.449 58.000 0.164 0.000 0.939 15 F CB 0.694 39.786 39.000 0.154 0.000 1.325 15 F HN -0.264 nan 8.300 nan 0.000 0.453 16 I N 1.522 122.374 120.570 0.469 0.000 2.530 16 I HA 0.482 4.652 4.170 0.001 0.000 0.297 16 I C -0.648 175.612 176.117 0.239 0.000 1.011 16 I CA -0.740 60.706 61.300 0.242 0.000 1.107 16 I CB 1.679 39.712 38.000 0.054 0.000 1.285 16 I HN 0.844 nan 8.210 nan 0.000 0.436 17 E N 4.167 124.410 120.200 0.071 0.000 2.238 17 E HA 0.631 4.982 4.350 0.001 0.000 0.267 17 E C -1.824 174.703 176.600 -0.122 0.000 0.887 17 E CA -0.435 56.019 56.400 0.089 0.000 0.769 17 E CB 1.866 31.695 29.700 0.215 0.000 1.187 17 E HN 0.286 nan 8.360 nan 0.000 0.416 18 F N 1.300 121.361 119.950 0.185 0.000 2.563 18 F HA 0.757 5.285 4.527 0.001 0.000 0.316 18 F C 0.065 175.973 175.800 0.180 0.000 1.076 18 F CA -0.555 57.573 58.000 0.213 0.000 0.921 18 F CB 2.295 41.483 39.000 0.314 0.000 1.209 18 F HN 0.497 nan 8.300 nan 0.000 0.462 19 A N 1.175 124.209 122.820 0.355 0.000 2.594 19 A HA 0.848 5.168 4.320 0.001 0.000 0.291 19 A C -1.257 176.457 177.584 0.217 0.000 1.105 19 A CA -0.674 51.514 52.037 0.252 0.000 0.694 19 A CB 2.022 21.146 19.000 0.208 0.000 1.291 19 A HN 0.699 nan 8.150 nan 0.000 0.410 20 S N -0.069 115.713 115.700 0.137 0.000 2.556 20 S HA 0.746 5.217 4.470 0.001 0.000 0.271 20 S C -2.390 172.236 174.600 0.044 0.000 1.135 20 S CA -0.934 57.316 58.200 0.083 0.000 0.858 20 S CB 1.789 65.015 63.200 0.043 0.000 1.114 20 S HN 0.441 nan 8.310 nan 0.000 0.468 21 P HA 0.174 nan 4.420 nan 0.000 0.227 21 P C -0.013 177.281 177.300 -0.011 0.000 1.161 21 P CA 0.559 63.654 63.100 -0.008 0.000 0.788 21 P CB -0.188 31.495 31.700 -0.028 0.000 0.822 22 T N 2.269 116.817 114.554 -0.010 0.000 2.758 22 T HA 0.430 4.781 4.350 0.001 0.000 0.285 22 T C -2.642 172.050 174.700 -0.013 0.000 0.981 22 T CA -1.703 60.388 62.100 -0.015 0.000 0.965 22 T CB 1.171 70.027 68.868 -0.020 0.000 0.927 22 T HN -0.076 nan 8.240 nan 0.000 0.448 23 P HA 0.304 nan 4.420 nan 0.000 0.271 23 P C 1.026 178.313 177.300 -0.022 0.000 1.218 23 P CA 0.332 63.427 63.100 -0.008 0.000 0.780 23 P CB 0.311 32.009 31.700 -0.002 0.000 0.901 24 G N 1.379 110.161 108.800 -0.030 0.000 2.179 24 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 24 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 24 G C 0.737 175.592 174.900 -0.074 0.000 1.010 24 G CA 0.812 45.883 45.100 -0.048 0.000 0.736 24 G HN 0.665 nan 8.290 nan 0.000 0.513 25 T N -2.661 111.840 114.554 -0.088 0.000 3.040 25 T HA 0.357 4.708 4.350 0.001 0.000 0.252 25 T C 2.297 176.873 174.700 -0.206 0.000 1.064 25 T CA 0.868 62.903 62.100 -0.110 0.000 1.110 25 T CB 0.057 68.883 68.868 -0.070 0.000 0.921 25 T HN 0.281 nan 8.240 nan 0.000 0.480 26 L N 0.285 121.336 121.223 -0.286 0.000 2.307 26 L HA 0.263 4.604 4.340 0.001 0.000 0.211 26 L C 2.624 178.991 176.870 -0.839 0.000 1.099 26 L CA 0.573 55.039 54.840 -0.623 0.000 0.816 26 L CB -0.359 41.335 42.059 -0.609 0.000 0.952 26 L HN 0.129 nan 8.230 nan 0.000 0.455 27 E N 0.595 120.538 120.200 -0.428 0.000 2.058 27 E HA -0.193 4.158 4.350 0.001 0.000 0.194 27 E C -0.649 175.816 176.600 -0.225 0.000 0.997 27 E CA 1.593 57.832 56.400 -0.269 0.000 0.801 27 E CB -1.391 28.276 29.700 -0.055 0.000 0.746 27 E HN 0.381 nan 8.360 nan 0.000 0.450 28 P HA -0.120 nan 4.420 nan 0.000 0.217 28 P C 1.006 178.194 177.300 -0.187 0.000 1.150 28 P CA 0.947 63.961 63.100 -0.142 0.000 0.832 28 P CB 0.058 31.688 31.700 -0.117 0.000 0.787 29 I N -1.588 118.790 120.570 -0.321 0.000 2.226 29 I HA -0.190 3.981 4.170 0.001 0.000 0.245 29 I C 2.147 178.090 176.117 -0.290 0.000 1.100 29 I CA 1.449 62.552 61.300 -0.330 0.000 1.374 29 I CB -1.716 36.024 38.000 -0.433 0.000 1.057 29 I HN -0.108 nan 8.210 nan 0.000 0.413 30 F N 1.454 121.194 119.950 -0.351 0.000 2.186 30 F HA -0.127 4.401 4.527 0.002 0.000 0.299 30 F C 2.565 178.327 175.800 -0.062 0.000 1.090 30 F CA 0.853 58.641 58.000 -0.353 0.000 1.307 30 F CB -1.118 37.475 39.000 -0.678 0.000 1.019 30 F HN 0.210 nan 8.300 nan 0.000 0.489 31 E N -0.221 120.034 120.200 0.093 0.000 2.204 31 E HA -0.155 4.196 4.350 0.001 0.000 0.194 31 E C 2.103 178.709 176.600 0.009 0.000 0.989 31 E CA 0.791 57.236 56.400 0.076 0.000 0.824 31 E CB -0.256 29.474 29.700 0.050 0.000 0.756 31 E HN 0.277 nan 8.360 nan 0.000 0.477 32 I N 0.288 120.839 120.570 -0.030 0.000 2.761 32 I HA -0.131 4.040 4.170 0.001 0.000 0.261 32 I C 1.799 177.864 176.117 -0.086 0.000 1.198 32 I CA 1.005 62.260 61.300 -0.075 0.000 1.482 32 I CB 0.211 38.156 38.000 -0.092 0.000 1.100 32 I HN 0.109 nan 8.210 nan 0.000 0.445 33 M N -0.941 118.654 119.600 -0.008 0.000 2.428 33 M HA 0.251 4.732 4.480 0.001 0.000 0.239 33 M C 1.241 177.478 176.300 -0.105 0.000 1.121 33 M CA 0.605 55.919 55.300 0.022 0.000 1.019 33 M CB 0.343 33.072 32.600 0.214 0.000 1.485 33 M HN 0.352 nan 8.290 nan 0.000 0.484 34 G N 0.866 109.600 108.800 -0.111 0.000 2.141 34 G HA2 -0.233 3.728 3.960 0.001 0.000 0.231 34 G HA3 -0.233 3.728 3.960 0.001 0.000 0.231 34 G C -0.178 174.531 174.900 -0.317 0.000 0.984 34 G CA -0.484 44.473 45.100 -0.238 0.000 0.660 34 G HN 0.360 nan 8.290 nan 0.000 0.525 35 F N 0.988 120.884 119.950 -0.089 0.000 2.371 35 F HA 0.678 5.205 4.527 0.001 0.000 0.329 35 F C 0.966 176.796 175.800 0.051 0.000 1.107 35 F CA 0.084 58.049 58.000 -0.059 0.000 1.137 35 F CB 1.794 40.728 39.000 -0.110 0.000 1.214 35 F HN -0.035 nan 8.300 nan 0.000 0.536 36 T N 1.448 116.134 114.554 0.220 0.000 2.861 36 T HA 0.237 4.587 4.350 0.001 0.000 0.287 36 T C -0.799 173.847 174.700 -0.090 0.000 1.003 36 T CA -1.033 61.123 62.100 0.093 0.000 0.977 36 T CB 1.576 70.439 68.868 -0.009 0.000 0.996 36 T HN 0.441 nan 8.240 nan 0.000 0.448 37 K N 2.353 122.561 120.400 -0.321 0.000 2.349 37 K HA 0.401 4.722 4.320 0.001 0.000 0.288 37 K C 0.060 176.462 176.600 -0.330 0.000 1.058 37 K CA -0.192 55.648 56.287 -0.744 0.000 0.953 37 K CB 0.392 32.466 32.500 -0.710 0.000 0.997 37 K HN 0.360 nan 8.250 nan 0.000 0.477 38 V N 2.978 122.728 119.914 -0.273 0.000 3.612 38 V HA 0.341 4.461 4.120 0.001 0.000 0.268 38 V C -0.369 175.727 176.094 0.004 0.000 1.365 38 V CA 0.760 63.014 62.300 -0.077 0.000 1.044 38 V CB 0.760 32.558 31.823 -0.042 0.000 0.820 38 V HN 0.917 nan 8.190 nan 0.000 0.444 39 A N -1.196 121.572 122.820 -0.087 0.000 2.601 39 A HA 0.734 5.055 4.320 0.001 0.000 0.291 39 A C -0.711 176.943 177.584 0.116 0.000 1.075 39 A CA -0.292 51.709 52.037 -0.060 0.000 0.671 39 A CB 1.654 20.424 19.000 -0.385 0.000 1.277 39 A HN 0.001 nan 8.150 nan 0.000 0.417 40 T N 1.354 116.010 114.554 0.170 0.000 2.848 40 T HA 0.435 4.786 4.350 0.001 0.000 0.285 40 T C -0.316 174.387 174.700 0.005 0.000 0.995 40 T CA -0.250 61.941 62.100 0.152 0.000 0.970 40 T CB 0.677 69.620 68.868 0.125 0.000 0.976 40 T HN 0.700 nan 8.240 nan 0.000 0.441 41 H N 3.027 121.862 119.070 -0.392 0.000 2.998 41 H HA -0.004 4.553 4.556 0.001 0.000 0.353 41 H C 1.497 176.586 175.328 -0.399 0.000 1.099 41 H CA 0.638 56.202 56.048 -0.807 0.000 1.393 41 H CB 0.764 30.001 29.762 -0.874 0.000 1.343 41 H HN 0.719 nan 8.280 nan 0.000 0.609 42 R N 1.163 121.322 120.500 -0.568 0.000 2.236 42 R HA -0.026 4.315 4.340 0.001 0.000 0.208 42 R C 1.237 177.540 176.300 0.006 0.000 1.036 42 R CA 1.234 57.213 56.100 -0.201 0.000 1.001 42 R CB 0.186 30.359 30.300 -0.211 0.000 0.896 42 R HN 0.490 nan 8.270 nan 0.000 0.464 43 S N -1.327 114.537 115.700 0.272 0.000 2.648 43 S HA 0.254 4.725 4.470 0.001 0.000 0.270 43 S C 0.229 174.816 174.600 -0.022 0.000 1.082 43 S CA -0.758 57.500 58.200 0.096 0.000 1.116 43 S CB 0.517 63.761 63.200 0.072 0.000 1.040 43 S HN 0.109 nan 8.310 nan 0.000 0.572 44 K N 1.627 121.909 120.400 -0.197 0.000 2.240 44 K HA 0.431 4.752 4.320 0.001 0.000 0.237 44 K C -0.602 175.842 176.600 -0.260 0.000 1.027 44 K CA -0.716 55.349 56.287 -0.370 0.000 0.937 44 K CB 0.232 32.285 32.500 -0.745 0.000 1.171 44 K HN 0.026 nan 8.250 nan 0.000 0.479 45 N N 1.542 120.115 118.700 -0.211 0.000 3.322 45 N HA 0.112 4.853 4.740 0.001 0.000 0.290 45 N C -1.647 173.735 175.510 -0.215 0.000 1.297 45 N CA -0.319 52.636 53.050 -0.160 0.000 1.167 45 N CB -0.032 38.436 38.487 -0.031 0.000 1.434 45 N HN 0.392 nan 8.380 nan 0.000 0.526 46 V N 0.483 120.166 119.914 -0.385 0.000 2.789 46 V HA 0.622 4.743 4.120 0.001 0.000 0.311 46 V C -1.290 174.605 176.094 -0.331 0.000 1.073 46 V CA -0.666 61.492 62.300 -0.236 0.000 0.921 46 V CB 1.969 33.712 31.823 -0.134 0.000 1.009 46 V HN 0.385 nan 8.190 nan 0.000 0.426 47 H N 4.443 123.679 119.070 0.275 0.000 2.690 47 H HA 0.593 5.150 4.556 0.001 0.000 0.368 47 H C -1.178 174.294 175.328 0.240 0.000 1.150 47 H CA -0.625 55.591 56.048 0.280 0.000 1.174 47 H CB 2.390 32.278 29.762 0.210 0.000 1.684 47 H HN 0.715 nan 8.280 nan 0.000 0.538 48 L N 2.792 124.081 121.223 0.110 0.000 2.282 48 L HA 0.310 4.651 4.340 0.001 0.000 0.288 48 L C -1.448 175.233 176.870 -0.315 0.000 1.033 48 L CA -0.349 54.353 54.840 -0.230 0.000 0.807 48 L CB 0.186 41.847 42.059 -0.664 0.000 1.209 48 L HN 0.410 nan 8.230 nan 0.000 0.423 49 Y N 4.791 124.928 120.300 -0.272 0.000 2.393 49 Y HA 0.719 5.269 4.550 0.001 0.000 0.341 49 Y C 0.035 175.823 175.900 -0.187 0.000 0.988 49 Y CA -0.498 57.448 58.100 -0.257 0.000 1.078 49 Y CB 1.779 39.916 38.460 -0.539 0.000 1.203 49 Y HN 0.577 nan 8.280 nan 0.000 0.453 50 R N 2.134 122.687 120.500 0.088 0.000 2.740 50 R HA 0.561 4.902 4.340 0.001 0.000 0.273 50 R C -1.993 174.350 176.300 0.071 0.000 0.998 50 R CA -0.814 55.337 56.100 0.086 0.000 0.900 50 R CB 2.151 32.411 30.300 -0.066 0.000 1.223 50 R HN 0.805 nan 8.270 nan 0.000 0.466 51 Q N 2.447 122.221 119.800 -0.044 0.000 2.331 51 Q HA 0.390 4.731 4.340 0.001 0.000 0.249 51 Q C -0.260 175.634 176.000 -0.176 0.000 0.913 51 Q CA 0.260 55.886 55.803 -0.295 0.000 0.874 51 Q CB 1.621 29.801 28.738 -0.930 0.000 1.384 51 Q HN 0.937 nan 8.270 nan 0.000 0.427 52 G N 3.331 112.056 108.800 -0.125 0.000 2.583 52 G HA2 -0.370 3.591 3.960 0.001 0.000 0.292 52 G HA3 -0.370 3.591 3.960 0.001 0.000 0.292 52 G C 0.267 175.158 174.900 -0.015 0.000 1.203 52 G CA 0.547 45.609 45.100 -0.063 0.000 0.987 52 G HN 0.692 nan 8.290 nan 0.000 0.554 53 E N 0.203 120.418 120.200 0.025 0.000 2.463 53 E HA 0.305 4.656 4.350 0.001 0.000 0.193 53 E C 0.588 177.243 176.600 0.091 0.000 1.041 53 E CA -0.297 56.139 56.400 0.061 0.000 0.879 53 E CB 0.180 29.928 29.700 0.080 0.000 0.997 53 E HN 0.446 nan 8.360 nan 0.000 0.478 54 I N 2.595 123.221 120.570 0.094 0.000 2.452 54 I HA 0.039 4.209 4.170 0.001 0.000 0.287 54 I C 0.013 176.208 176.117 0.131 0.000 1.079 54 I CA -0.032 61.369 61.300 0.168 0.000 1.387 54 I CB 0.362 38.508 38.000 0.243 0.000 1.404 54 I HN -0.031 nan 8.210 nan 0.000 0.522 55 N N 8.585 127.350 118.700 0.108 0.000 2.417 55 N HA 0.499 5.240 4.740 0.001 0.000 0.274 55 N C -1.048 174.479 175.510 0.028 0.000 0.987 55 N CA -0.539 52.494 53.050 -0.028 0.000 0.912 55 N CB 2.448 40.832 38.487 -0.172 0.000 1.177 55 N HN 0.396 nan 8.380 nan 0.000 0.490 56 L N 3.357 124.506 121.223 -0.123 0.000 2.319 56 L HA 0.574 4.915 4.340 0.001 0.000 0.281 56 L C -0.076 176.711 176.870 -0.137 0.000 1.005 56 L CA -0.649 54.107 54.840 -0.141 0.000 0.828 56 L CB 1.655 43.338 42.059 -0.626 0.000 1.227 56 L HN 0.336 nan 8.230 nan 0.000 0.415 57 I N 4.328 124.907 120.570 0.015 0.000 2.353 57 I HA 0.294 4.465 4.170 0.001 0.000 0.293 57 I C -0.230 176.032 176.117 0.241 0.000 0.992 57 I CA -0.441 60.882 61.300 0.038 0.000 1.268 57 I CB 2.074 39.980 38.000 -0.156 0.000 1.387 57 I HN 0.465 nan 8.210 nan 0.000 0.478 58 L N 7.350 128.757 121.223 0.307 0.000 2.262 58 L HA 0.366 4.707 4.340 0.001 0.000 0.288 58 L C -0.448 176.602 176.870 0.301 0.000 1.035 58 L CA -0.284 54.790 54.840 0.390 0.000 0.820 58 L CB 0.507 42.863 42.059 0.496 0.000 1.204 58 L HN 0.597 nan 8.230 nan 0.000 0.424 59 N N 4.328 123.173 118.700 0.242 0.000 2.485 59 N HA 0.205 4.946 4.740 0.001 0.000 0.243 59 N C -0.684 174.904 175.510 0.130 0.000 0.987 59 N CA -0.180 52.959 53.050 0.148 0.000 0.940 59 N CB 0.684 39.240 38.487 0.116 0.000 1.122 59 N HN 0.651 nan 8.380 nan 0.000 0.509 60 N N 1.657 120.422 118.700 0.110 0.000 2.389 60 N HA 0.018 4.759 4.740 0.001 0.000 0.260 60 N C -0.923 174.603 175.510 0.027 0.000 1.191 60 N CA -0.311 52.790 53.050 0.086 0.000 0.885 60 N CB 0.671 39.235 38.487 0.127 0.000 1.162 60 N HN 0.535 nan 8.380 nan 0.000 0.512 61 E N 2.497 122.693 120.200 -0.006 0.000 2.259 61 E HA 0.175 4.526 4.350 0.001 0.000 0.281 61 E C -2.343 174.231 176.600 -0.043 0.000 1.037 61 E CA -2.281 54.092 56.400 -0.045 0.000 0.854 61 E CB 0.754 30.404 29.700 -0.083 0.000 1.051 61 E HN 0.058 nan 8.360 nan 0.000 0.409 62 P HA 0.120 nan 4.420 nan 0.000 0.274 62 P C -1.007 176.245 177.300 -0.080 0.000 1.231 62 P CA -0.238 62.820 63.100 -0.069 0.000 0.790 62 P CB 0.321 31.991 31.700 -0.051 0.000 0.951 63 N N -0.835 117.781 118.700 -0.141 0.000 2.669 63 N HA -0.140 4.601 4.740 0.001 0.000 0.266 63 N C -0.330 175.166 175.510 -0.024 0.000 1.024 63 N CA 1.146 54.113 53.050 -0.138 0.000 0.766 63 N CB -1.308 37.157 38.487 -0.036 0.000 0.898 63 N HN 0.633 nan 8.380 nan 0.000 0.548 64 S N -1.540 114.129 115.700 -0.053 0.000 2.720 64 S HA 0.607 5.078 4.470 0.001 0.000 0.287 64 S C 1.035 175.756 174.600 0.202 0.000 1.168 64 S CA -1.115 57.134 58.200 0.082 0.000 0.832 64 S CB 1.186 64.401 63.200 0.025 0.000 1.166 64 S HN 0.057 nan 8.310 nan 0.000 0.493 65 I N 1.075 121.768 120.570 0.205 0.000 2.151 65 I HA -0.214 3.957 4.170 0.001 0.000 0.243 65 I C 2.925 179.185 176.117 0.238 0.000 1.080 65 I CA 1.985 63.427 61.300 0.237 0.000 1.339 65 I CB -0.780 37.300 38.000 0.135 0.000 1.039 65 I HN 0.850 nan 8.210 nan 0.000 0.409 66 A N 0.579 123.489 122.820 0.150 0.000 1.902 66 A HA -0.234 4.087 4.320 0.001 0.000 0.217 66 A C 2.473 180.151 177.584 0.156 0.000 1.181 66 A CA 2.315 54.441 52.037 0.148 0.000 0.623 66 A CB -0.848 18.210 19.000 0.098 0.000 0.818 66 A HN 0.549 nan 8.150 nan 0.000 0.443 67 S N -1.841 113.884 115.700 0.042 0.000 2.461 67 S HA -0.084 4.387 4.470 0.001 0.000 0.228 67 S C 1.768 176.300 174.600 -0.112 0.000 1.005 67 S CA 1.077 59.237 58.200 -0.067 0.000 0.942 67 S CB -0.676 62.425 63.200 -0.165 0.000 0.776 67 S HN 0.536 nan 8.310 nan 0.000 0.514 68 Y N 0.380 120.734 120.300 0.090 0.000 2.286 68 Y HA 0.230 4.780 4.550 0.001 0.000 0.293 68 Y C 2.041 177.983 175.900 0.071 0.000 1.124 68 Y CA 0.231 58.367 58.100 0.060 0.000 1.178 68 Y CB -0.684 37.813 38.460 0.061 0.000 1.010 68 Y HN 0.373 nan 8.280 nan 0.000 0.536 69 F N 0.424 120.471 119.950 0.161 0.000 2.146 69 F HA -0.123 4.405 4.527 0.002 0.000 0.298 69 F C 2.297 178.139 175.800 0.069 0.000 1.096 69 F CA 1.255 59.338 58.000 0.139 0.000 1.275 69 F CB -0.409 38.699 39.000 0.179 0.000 1.008 69 F HN -0.039 nan 8.300 nan 0.000 0.480 70 A N 0.059 123.030 122.820 0.252 0.000 2.015 70 A HA 0.040 4.361 4.320 0.001 0.000 0.219 70 A C 2.296 179.850 177.584 -0.050 0.000 1.163 70 A CA 1.327 53.430 52.037 0.110 0.000 0.646 70 A CB -1.340 17.740 19.000 0.133 0.000 0.806 70 A HN 0.457 nan 8.150 nan 0.000 0.448 71 A N -0.338 122.445 122.820 -0.063 0.000 1.968 71 A HA -0.063 4.258 4.320 0.001 0.000 0.217 71 A C 1.946 179.413 177.584 -0.195 0.000 1.169 71 A CA 1.648 53.627 52.037 -0.097 0.000 0.638 71 A CB -0.307 18.663 19.000 -0.049 0.000 0.812 71 A HN 0.655 nan 8.150 nan 0.000 0.446 72 E N -1.272 118.726 120.200 -0.336 0.000 2.086 72 E HA -0.127 4.223 4.350 0.001 0.000 0.190 72 E C 1.495 177.605 176.600 -0.817 0.000 0.975 72 E CA 0.857 56.897 56.400 -0.599 0.000 0.813 72 E CB -0.064 29.145 29.700 -0.818 0.000 0.768 72 E HN 0.705 nan 8.360 nan 0.000 0.457 73 H N -0.677 118.058 119.070 -0.559 0.000 2.622 73 H HA 0.283 4.840 4.556 0.001 0.000 0.269 73 H C 1.024 176.020 175.328 -0.553 0.000 0.977 73 H CA 0.627 56.189 56.048 -0.811 0.000 1.179 73 H CB 0.971 29.902 29.762 -1.385 0.000 1.458 73 H HN 0.302 nan 8.280 nan 0.000 0.531 74 G N 1.951 110.622 108.800 -0.215 0.000 2.693 74 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 74 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 74 G C -2.503 172.402 174.900 0.008 0.000 1.354 74 G CA -0.749 44.294 45.100 -0.096 0.000 0.873 74 G HN 0.085 nan 8.290 nan 0.000 0.562 75 P HA 0.368 nan 4.420 nan 0.000 0.260 75 P C 0.140 177.591 177.300 0.253 0.000 1.185 75 P CA 1.219 64.401 63.100 0.137 0.000 0.763 75 P CB 0.760 32.513 31.700 0.090 0.000 0.776 76 S N 1.634 117.554 115.700 0.366 0.000 2.661 76 S HA 0.372 4.843 4.470 0.001 0.000 0.268 76 S C -0.802 174.052 174.600 0.424 0.000 1.162 76 S CA -0.917 57.579 58.200 0.492 0.000 0.817 76 S CB 0.523 64.057 63.200 0.556 0.000 1.141 76 S HN 0.065 nan 8.310 nan 0.000 0.477 77 V N 2.060 122.132 119.914 0.263 0.000 2.389 77 V HA 0.221 4.341 4.120 0.001 0.000 0.264 77 V C 1.399 177.443 176.094 -0.083 0.000 1.049 77 V CA -0.189 62.022 62.300 -0.148 0.000 0.932 77 V CB -0.130 31.526 31.823 -0.278 0.000 1.011 77 V HN 1.230 nan 8.190 nan 0.000 0.475 78 C N 1.958 121.129 119.300 -0.215 0.000 2.926 78 C HA 0.675 5.136 4.460 0.001 0.000 0.272 78 C C 0.922 175.647 174.990 -0.442 0.000 1.249 78 C CA -0.006 58.634 59.018 -0.631 0.000 1.691 78 C CB -1.096 26.409 27.740 -0.392 0.000 1.983 78 C HN 0.850 nan 8.230 nan 0.000 0.615 79 G N 0.283 108.984 108.800 -0.164 0.000 2.718 79 G HA2 0.635 4.596 3.960 0.001 0.000 0.295 79 G HA3 0.635 4.596 3.960 0.001 0.000 0.295 79 G C -1.674 173.293 174.900 0.111 0.000 1.421 79 G CA -0.431 44.709 45.100 0.066 0.000 0.902 79 G HN 0.362 nan 8.290 nan 0.000 0.501 80 M N 1.279 120.965 119.600 0.144 0.000 2.322 80 M HA 0.707 5.187 4.480 0.001 0.000 0.286 80 M C -1.471 174.815 176.300 -0.023 0.000 1.111 80 M CA -0.714 54.618 55.300 0.054 0.000 0.941 80 M CB 2.102 34.707 32.600 0.008 0.000 1.671 80 M HN 0.977 nan 8.290 nan 0.000 0.470 81 A N 4.270 126.961 122.820 -0.214 0.000 2.330 81 A HA 0.815 5.136 4.320 0.001 0.000 0.313 81 A C -1.692 175.875 177.584 -0.028 0.000 1.124 81 A CA -0.450 51.382 52.037 -0.341 0.000 0.774 81 A CB 0.724 18.959 19.000 -1.275 0.000 1.198 81 A HN 0.684 nan 8.150 nan 0.000 0.465 82 F N 0.923 120.854 119.950 -0.032 0.000 2.399 82 F HA 0.526 5.054 4.527 0.001 0.000 0.328 82 F C 1.122 176.885 175.800 -0.061 0.000 1.084 82 F CA -0.982 56.977 58.000 -0.068 0.000 1.053 82 F CB 1.148 40.092 39.000 -0.092 0.000 1.209 82 F HN 0.539 nan 8.300 nan 0.000 0.502 83 R N 1.070 121.607 120.500 0.062 0.000 2.357 83 R HA 0.619 4.960 4.340 0.001 0.000 0.296 83 R C -0.902 175.407 176.300 0.016 0.000 1.052 83 R CA -0.533 55.516 56.100 -0.085 0.000 0.988 83 R CB 1.342 31.368 30.300 -0.457 0.000 1.025 83 R HN 0.529 nan 8.270 nan 0.000 0.469 84 V N -0.548 119.458 119.914 0.153 0.000 3.102 84 V HA 0.358 4.479 4.120 0.001 0.000 0.312 84 V C 0.857 177.124 176.094 0.288 0.000 1.135 84 V CA -1.054 61.366 62.300 0.200 0.000 1.022 84 V CB 2.127 34.092 31.823 0.237 0.000 1.056 84 V HN 0.745 nan 8.190 nan 0.000 0.436 85 K N -0.068 120.469 120.400 0.229 0.000 2.031 85 K HA -0.019 4.302 4.320 0.001 0.000 0.205 85 K C 0.301 177.007 176.600 0.176 0.000 1.049 85 K CA 1.757 58.178 56.287 0.222 0.000 0.939 85 K CB 0.141 32.733 32.500 0.153 0.000 0.717 85 K HN 0.917 nan 8.250 nan 0.000 0.438 86 D N -0.468 120.025 120.400 0.154 0.000 2.542 86 D HA 0.150 4.791 4.640 0.001 0.000 0.252 86 D C -0.263 176.124 176.300 0.145 0.000 1.222 86 D CA -0.188 53.887 54.000 0.125 0.000 0.895 86 D CB 2.092 42.949 40.800 0.096 0.000 1.207 86 D HN 0.001 nan 8.370 nan 0.000 0.558 87 S N 2.581 118.366 115.700 0.143 0.000 2.383 87 S HA -0.153 4.317 4.470 0.001 0.000 0.227 87 S C 1.753 176.451 174.600 0.163 0.000 1.026 87 S CA 0.984 59.278 58.200 0.156 0.000 0.981 87 S CB 0.165 63.438 63.200 0.122 0.000 0.818 87 S HN 0.560 nan 8.310 nan 0.000 0.472 88 Q N 1.095 120.972 119.800 0.129 0.000 2.030 88 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 88 Q C 2.227 178.319 176.000 0.153 0.000 0.986 88 Q CA 1.450 57.340 55.803 0.144 0.000 0.843 88 Q CB -0.149 28.649 28.738 0.100 0.000 0.904 88 Q HN 0.422 nan 8.270 nan 0.000 0.420 89 K N 0.018 120.486 120.400 0.114 0.000 2.032 89 K HA -0.166 4.154 4.320 0.001 0.000 0.209 89 K C 2.078 178.734 176.600 0.095 0.000 1.048 89 K CA 1.282 57.623 56.287 0.090 0.000 0.927 89 K CB -0.225 32.319 32.500 0.074 0.000 0.712 89 K HN 0.181 nan 8.250 nan 0.000 0.441 90 A N 0.463 123.362 122.820 0.131 0.000 1.898 90 A HA -0.200 4.121 4.320 0.001 0.000 0.216 90 A C 2.068 179.736 177.584 0.140 0.000 1.181 90 A CA 1.312 53.430 52.037 0.135 0.000 0.620 90 A CB -0.782 18.337 19.000 0.199 0.000 0.819 90 A HN 0.413 nan 8.150 nan 0.000 0.442 91 Y N 1.318 121.653 120.300 0.059 0.000 2.145 91 Y HA -0.245 4.306 4.550 0.001 0.000 0.286 91 Y C 2.141 178.048 175.900 0.011 0.000 1.145 91 Y CA 2.091 60.216 58.100 0.042 0.000 1.148 91 Y CB -0.669 37.828 38.460 0.062 0.000 0.981 91 Y HN 0.478 nan 8.280 nan 0.000 0.507 92 N N -0.393 118.311 118.700 0.006 0.000 2.084 92 N HA -0.236 4.505 4.740 0.001 0.000 0.190 92 N C 2.008 177.448 175.510 -0.117 0.000 1.030 92 N CA 1.136 54.137 53.050 -0.081 0.000 0.849 92 N CB -0.290 38.203 38.487 0.010 0.000 1.012 92 N HN 0.268 nan 8.380 nan 0.000 0.423 93 R N 1.073 121.526 120.500 -0.078 0.000 2.105 93 R HA -0.080 4.261 4.340 0.001 0.000 0.239 93 R C 2.048 178.249 176.300 -0.165 0.000 1.135 93 R CA 1.458 57.499 56.100 -0.098 0.000 0.967 93 R CB -0.148 30.111 30.300 -0.069 0.000 0.861 93 R HN 0.183 nan 8.270 nan 0.000 0.442 94 A N 0.499 123.197 122.820 -0.203 0.000 1.968 94 A HA -0.017 4.304 4.320 0.001 0.000 0.217 94 A C 2.090 179.516 177.584 -0.262 0.000 1.169 94 A CA 0.876 52.751 52.037 -0.271 0.000 0.638 94 A CB -0.287 18.553 19.000 -0.266 0.000 0.812 94 A HN 0.343 nan 8.150 nan 0.000 0.446 95 L N -0.947 120.101 121.223 -0.292 0.000 2.179 95 L HA -0.112 4.229 4.340 0.001 0.000 0.208 95 L C 2.369 179.135 176.870 -0.173 0.000 1.096 95 L CA 1.177 55.864 54.840 -0.255 0.000 0.779 95 L CB -0.566 41.293 42.059 -0.333 0.000 0.922 95 L HN 0.409 nan 8.230 nan 0.000 0.443 96 E N 0.498 120.606 120.200 -0.153 0.000 2.153 96 E HA -0.156 4.195 4.350 0.001 0.000 0.194 96 E C 1.873 178.404 176.600 -0.114 0.000 0.988 96 E CA 0.931 57.263 56.400 -0.112 0.000 0.811 96 E CB -0.002 29.643 29.700 -0.091 0.000 0.746 96 E HN 0.448 nan 8.360 nan 0.000 0.466 97 L N -0.627 120.509 121.223 -0.146 0.000 2.627 97 L HA 0.198 4.539 4.340 0.001 0.000 0.232 97 L C 1.211 177.986 176.870 -0.158 0.000 1.150 97 L CA 0.293 55.041 54.840 -0.153 0.000 0.917 97 L CB 0.320 42.265 42.059 -0.191 0.000 1.104 97 L HN 0.330 nan 8.230 nan 0.000 0.445 98 G N -0.626 108.089 108.800 -0.141 0.000 2.201 98 G HA2 -0.217 3.744 3.960 0.001 0.000 0.212 98 G HA3 -0.217 3.744 3.960 0.001 0.000 0.212 98 G C 0.427 175.260 174.900 -0.111 0.000 0.994 98 G CA -0.160 44.872 45.100 -0.114 0.000 0.644 98 G HN 0.436 nan 8.290 nan 0.000 0.508 99 A N -0.022 122.706 122.820 -0.153 0.000 2.425 99 A HA 0.633 4.954 4.320 0.001 0.000 0.242 99 A C 0.519 178.068 177.584 -0.060 0.000 1.077 99 A CA 0.801 52.773 52.037 -0.108 0.000 0.781 99 A CB 0.420 19.328 19.000 -0.154 0.000 1.020 99 A HN 0.650 nan 8.150 nan 0.000 0.494 100 Q N 1.626 121.433 119.800 0.012 0.000 2.303 100 Q HA 0.382 4.723 4.340 0.001 0.000 0.257 100 Q C -2.421 173.612 176.000 0.056 0.000 0.941 100 Q CA -2.188 53.634 55.803 0.032 0.000 0.931 100 Q CB 1.208 29.985 28.738 0.066 0.000 1.215 100 Q HN 0.528 nan 8.270 nan 0.000 0.437 101 P HA 0.154 nan 4.420 nan 0.000 0.275 101 P C -0.806 176.577 177.300 0.139 0.000 1.228 101 P CA 0.167 63.350 63.100 0.139 0.000 0.786 101 P CB 0.969 32.763 31.700 0.156 0.000 0.927 102 I N 2.129 122.790 120.570 0.151 0.000 2.447 102 I HA 0.214 4.385 4.170 0.001 0.000 0.287 102 I C 0.172 176.360 176.117 0.118 0.000 1.023 102 I CA -0.821 60.539 61.300 0.101 0.000 1.083 102 I CB 1.419 39.431 38.000 0.020 0.000 1.245 102 I HN 0.453 nan 8.210 nan 0.000 0.434 103 H N 7.209 126.309 119.070 0.051 0.000 2.527 103 H HA 0.579 5.136 4.556 0.001 0.000 0.321 103 H C -1.155 174.200 175.328 0.044 0.000 1.087 103 H CA 0.004 56.080 56.048 0.046 0.000 1.337 103 H CB 0.945 30.737 29.762 0.050 0.000 1.440 103 H HN 0.429 nan 8.280 nan 0.000 0.490 104 I N 5.101 125.269 120.570 -0.671 0.000 2.406 104 I HA 0.138 4.309 4.170 0.001 0.000 0.290 104 I C -0.290 175.463 176.117 -0.607 0.000 0.999 104 I CA -0.823 60.199 61.300 -0.463 0.000 1.124 104 I CB 1.477 39.411 38.000 -0.110 0.000 1.289 104 I HN 0.620 nan 8.210 nan 0.000 0.441 105 D N 4.543 124.730 120.400 -0.355 0.000 2.372 105 D HA 0.267 4.908 4.640 0.001 0.000 0.243 105 D C 0.120 176.389 176.300 -0.052 0.000 1.121 105 D CA 0.450 54.377 54.000 -0.122 0.000 0.898 105 D CB 1.526 42.327 40.800 0.002 0.000 1.202 105 D HN 0.592 nan 8.370 nan 0.000 0.428 106 T N -1.881 112.681 114.554 0.012 0.000 2.896 106 T HA 0.648 4.999 4.350 0.001 0.000 0.297 106 T C 0.157 174.881 174.700 0.041 0.000 1.108 106 T CA -0.973 61.145 62.100 0.030 0.000 1.004 106 T CB 1.895 70.791 68.868 0.046 0.000 1.159 106 T HN 0.255 nan 8.240 nan 0.000 0.499 107 G N 0.632 109.460 108.800 0.047 0.000 2.531 107 G HA2 0.673 4.633 3.960 0.001 0.000 0.313 107 G HA3 0.673 4.633 3.960 0.001 0.000 0.313 107 G C -2.781 172.135 174.900 0.027 0.000 1.238 107 G CA -1.974 43.148 45.100 0.037 0.000 0.994 107 G HN 0.685 nan 8.290 nan 0.000 0.493 108 P HA 0.084 nan 4.420 nan 0.000 0.262 108 P C 0.291 177.593 177.300 0.003 0.000 1.199 108 P CA 0.342 63.449 63.100 0.012 0.000 0.763 108 P CB 0.425 32.130 31.700 0.009 0.000 0.790 109 M N -0.569 119.033 119.600 0.004 0.000 2.879 109 M HA -0.187 4.294 4.480 0.001 0.000 0.210 109 M C -0.273 176.019 176.300 -0.013 0.000 0.550 109 M CA 1.199 56.497 55.300 -0.003 0.000 0.732 109 M CB -2.456 30.140 32.600 -0.008 0.000 2.662 109 M HN 0.451 nan 8.290 nan 0.000 0.516 110 E N 0.099 120.297 120.200 -0.005 0.000 2.222 110 E HA 0.734 5.085 4.350 0.001 0.000 0.267 110 E C -0.042 176.564 176.600 0.011 0.000 0.963 110 E CA -0.941 55.453 56.400 -0.010 0.000 0.837 110 E CB 1.549 31.255 29.700 0.010 0.000 1.183 110 E HN 0.288 nan 8.360 nan 0.000 0.403 111 L N 1.966 123.196 121.223 0.013 0.000 2.439 111 L HA 0.115 4.456 4.340 0.001 0.000 0.269 111 L C 0.583 177.477 176.870 0.040 0.000 1.179 111 L CA -0.301 54.554 54.840 0.024 0.000 0.828 111 L CB 0.165 42.238 42.059 0.022 0.000 1.106 111 L HN 0.414 nan 8.230 nan 0.000 0.467 112 N N 3.790 122.512 118.700 0.037 0.000 2.968 112 N HA 0.178 4.919 4.740 0.001 0.000 0.271 112 N C -0.729 174.799 175.510 0.031 0.000 1.174 112 N CA -0.202 52.871 53.050 0.040 0.000 1.096 112 N CB -0.126 38.384 38.487 0.039 0.000 1.403 112 N HN 0.427 nan 8.380 nan 0.000 0.522 113 L N 3.774 125.038 121.223 0.068 0.000 2.500 113 L HA 0.250 4.591 4.340 0.001 0.000 0.272 113 L C -1.604 175.303 176.870 0.062 0.000 1.149 113 L CA -1.303 53.606 54.840 0.115 0.000 0.897 113 L CB 0.097 42.307 42.059 0.253 0.000 1.178 113 L HN 0.273 nan 8.230 nan 0.000 0.473 114 P HA 0.490 nan 4.420 nan 0.000 0.282 114 P C -1.067 176.192 177.300 -0.068 0.000 1.249 114 P CA -0.374 62.549 63.100 -0.294 0.000 0.806 114 P CB 2.083 33.366 31.700 -0.695 0.000 0.984 115 A N 2.670 125.466 122.820 -0.040 0.000 2.606 115 A HA 0.778 5.099 4.320 0.001 0.000 0.293 115 A C -0.557 177.105 177.584 0.131 0.000 1.082 115 A CA -0.772 51.245 52.037 -0.033 0.000 0.685 115 A CB 1.130 19.891 19.000 -0.399 0.000 1.284 115 A HN 0.610 nan 8.150 nan 0.000 0.408 116 I N -2.005 118.626 120.570 0.101 0.000 3.067 116 I HA 0.619 4.790 4.170 0.001 0.000 0.312 116 I C -0.444 175.736 176.117 0.105 0.000 1.073 116 I CA -1.154 60.226 61.300 0.134 0.000 1.016 116 I CB 1.949 40.035 38.000 0.143 0.000 1.227 116 I HN 0.484 nan 8.210 nan 0.000 0.456 117 K N 1.945 122.432 120.400 0.145 0.000 2.322 117 K HA 0.491 4.812 4.320 0.001 0.000 0.283 117 K C 0.039 176.789 176.600 0.251 0.000 1.042 117 K CA -0.159 56.222 56.287 0.157 0.000 0.958 117 K CB 1.431 34.029 32.500 0.164 0.000 0.984 117 K HN 0.904 nan 8.250 nan 0.000 0.473 118 G N 1.904 110.795 108.800 0.151 0.000 3.119 118 G HA2 0.306 4.267 3.960 0.001 0.000 0.206 118 G HA3 0.306 4.267 3.960 0.001 0.000 0.206 118 G C -0.686 174.189 174.900 -0.042 0.000 1.313 118 G CA -0.856 44.282 45.100 0.063 0.000 1.010 118 G HN 0.548 nan 8.290 nan 0.000 0.578 119 I N 1.422 121.696 120.570 -0.494 0.000 3.045 119 I HA 0.266 4.437 4.170 0.001 0.000 0.306 119 I C 1.535 177.526 176.117 -0.209 0.000 1.232 119 I CA 1.687 62.530 61.300 -0.762 0.000 1.415 119 I CB 0.060 37.224 38.000 -1.393 0.000 1.364 119 I HN 1.405 nan 8.210 nan 0.000 0.538 120 G N 4.481 113.303 108.800 0.036 0.000 2.187 120 G HA2 -0.120 3.841 3.960 0.001 0.000 0.261 120 G HA3 -0.120 3.841 3.960 0.001 0.000 0.261 120 G C 1.262 176.354 174.900 0.320 0.000 1.000 120 G CA 0.681 45.902 45.100 0.202 0.000 0.718 120 G HN 2.147 nan 8.290 nan 0.000 0.519 121 G N -1.399 107.550 108.800 0.248 0.000 2.258 121 G HA2 0.192 4.153 3.960 0.001 0.000 0.233 121 G HA3 0.192 4.153 3.960 0.001 0.000 0.233 121 G C 0.995 175.988 174.900 0.156 0.000 1.006 121 G CA 1.113 46.359 45.100 0.243 0.000 0.620 121 G HN 2.287 nan 8.290 nan 0.000 0.511 122 A N 2.019 124.882 122.820 0.072 0.000 2.548 122 A HA 0.550 4.871 4.320 0.001 0.000 0.247 122 A C -1.300 176.208 177.584 -0.127 0.000 1.067 122 A CA 0.089 51.999 52.037 -0.212 0.000 0.757 122 A CB -0.143 18.640 19.000 -0.362 0.000 0.996 122 A HN 0.265 nan 8.150 nan 0.000 0.504 123 P HA 0.121 nan 4.420 nan 0.000 0.266 123 P C -0.540 176.635 177.300 -0.208 0.000 1.193 123 P CA 0.182 63.150 63.100 -0.220 0.000 0.770 123 P CB 0.419 31.858 31.700 -0.435 0.000 0.836 124 L N 3.899 125.013 121.223 -0.182 0.000 2.345 124 L HA 0.408 4.748 4.340 0.001 0.000 0.274 124 L C -1.002 175.795 176.870 -0.122 0.000 0.999 124 L CA -0.824 53.931 54.840 -0.142 0.000 0.849 124 L CB 0.365 42.397 42.059 -0.046 0.000 1.220 124 L HN 0.296 nan 8.230 nan 0.000 0.422 125 Y N 4.637 124.865 120.300 -0.120 0.000 2.320 125 Y HA 0.405 4.955 4.550 0.001 0.000 0.324 125 Y C -0.227 175.655 175.900 -0.029 0.000 1.190 125 Y CA -0.655 57.409 58.100 -0.060 0.000 1.215 125 Y CB 1.205 39.595 38.460 -0.116 0.000 1.221 125 Y HN 0.337 nan 8.280 nan 0.000 0.486 126 L N 4.806 126.168 121.223 0.233 0.000 2.366 126 L HA 0.367 4.707 4.340 0.001 0.000 0.266 126 L C -1.054 175.936 176.870 0.200 0.000 1.010 126 L CA -0.733 54.249 54.840 0.236 0.000 0.879 126 L CB 0.452 42.680 42.059 0.281 0.000 1.228 126 L HN 0.476 nan 8.230 nan 0.000 0.439 127 I N 2.916 123.597 120.570 0.186 0.000 2.339 127 I HA 0.278 4.448 4.170 0.001 0.000 0.290 127 I C 0.598 176.894 176.117 0.299 0.000 0.994 127 I CA -0.333 61.083 61.300 0.192 0.000 1.191 127 I CB 1.675 39.762 38.000 0.146 0.000 1.343 127 I HN 0.499 nan 8.210 nan 0.000 0.458 128 D N 4.504 125.068 120.400 0.273 0.000 2.431 128 D HA 0.032 4.672 4.640 0.001 0.000 0.213 128 D C 0.660 177.009 176.300 0.082 0.000 1.130 128 D CA -0.226 53.967 54.000 0.322 0.000 0.834 128 D CB 0.295 41.209 40.800 0.190 0.000 0.985 128 D HN 0.416 nan 8.370 nan 0.000 0.504 129 R N 0.902 121.466 120.500 0.106 0.000 2.272 129 R HA 0.485 4.826 4.340 0.001 0.000 0.323 129 R C -1.369 174.964 176.300 0.055 0.000 1.002 129 R CA -0.667 55.388 56.100 -0.075 0.000 0.900 129 R CB 0.033 30.315 30.300 -0.030 0.000 1.151 129 R HN 0.039 nan 8.270 nan 0.000 0.507 130 F N 1.427 121.402 119.950 0.042 0.000 2.754 130 F HA 0.821 5.349 4.527 0.002 0.000 0.320 130 F C 0.585 176.429 175.800 0.073 0.000 1.156 130 F CA -0.482 57.559 58.000 0.068 0.000 0.950 130 F CB 0.210 39.265 39.000 0.092 0.000 1.388 130 F HN 0.631 nan 8.300 nan 0.000 0.485 131 G N 0.558 109.569 108.800 0.351 0.000 2.566 131 G HA2 -0.129 3.832 3.960 0.001 0.000 0.280 131 G HA3 -0.129 3.832 3.960 0.001 0.000 0.280 131 G C 0.027 174.987 174.900 0.101 0.000 1.225 131 G CA 0.513 45.743 45.100 0.217 0.000 0.966 131 G HN 0.884 nan 8.290 nan 0.000 0.560 132 E N 0.767 120.997 120.200 0.049 0.000 3.363 132 E HA 0.489 4.840 4.350 0.001 0.000 0.481 132 E C 1.845 178.450 176.600 0.007 0.000 0.318 132 E CA 0.801 57.222 56.400 0.035 0.000 2.823 132 E CB -0.930 28.788 29.700 0.030 0.000 2.283 132 E HN 2.009 nan 8.360 nan 0.000 0.441 133 G N 0.716 109.517 108.800 0.003 0.000 2.632 133 G HA2 -0.294 3.667 3.960 0.001 0.000 0.322 133 G HA3 -0.294 3.667 3.960 0.001 0.000 0.322 133 G C -0.078 174.831 174.900 0.016 0.000 1.326 133 G CA 0.568 45.667 45.100 -0.002 0.000 0.986 133 G HN 0.355 nan 8.290 nan 0.000 0.541 134 S N 0.439 116.146 115.700 0.011 0.000 2.433 134 S HA 0.637 5.107 4.470 0.001 0.000 0.310 134 S C 0.634 175.249 174.600 0.025 0.000 1.097 134 S CA 0.206 58.427 58.200 0.035 0.000 1.103 134 S CB 1.347 64.566 63.200 0.032 0.000 0.992 134 S HN 1.347 nan 8.310 nan 0.000 0.469 135 S N 3.380 119.121 115.700 0.067 0.000 2.641 135 S HA 0.292 4.763 4.470 0.001 0.000 0.261 135 S C 1.729 176.290 174.600 -0.066 0.000 1.257 135 S CA -0.704 57.519 58.200 0.039 0.000 0.983 135 S CB -0.059 63.243 63.200 0.170 0.000 0.990 135 S HN 0.770 nan 8.310 nan 0.000 0.572 136 I N -1.627 118.787 120.570 -0.260 0.000 2.361 136 I HA -0.140 4.030 4.170 0.001 0.000 0.251 136 I C 1.679 177.650 176.117 -0.243 0.000 1.133 136 I CA 1.376 62.508 61.300 -0.280 0.000 1.413 136 I CB -0.729 37.088 38.000 -0.305 0.000 1.073 136 I HN 0.643 nan 8.210 nan 0.000 0.424 137 Y N 2.000 122.347 120.300 0.078 0.000 2.293 137 Y HA -0.104 4.447 4.550 0.001 0.000 0.291 137 Y C 2.275 178.188 175.900 0.021 0.000 1.137 137 Y CA 0.983 59.067 58.100 -0.027 0.000 1.202 137 Y CB -1.036 37.285 38.460 -0.231 0.000 0.990 137 Y HN 0.211 nan 8.280 nan 0.000 0.537 138 D N 0.164 120.693 120.400 0.216 0.000 2.178 138 D HA -0.102 4.539 4.640 0.001 0.000 0.202 138 D C 1.999 178.362 176.300 0.105 0.000 0.974 138 D CA 1.296 55.426 54.000 0.217 0.000 0.841 138 D CB -0.071 40.840 40.800 0.185 0.000 0.953 138 D HN 0.391 nan 8.370 nan 0.000 0.478 139 I N 0.590 121.192 120.570 0.054 0.000 2.556 139 I HA -0.109 4.062 4.170 0.001 0.000 0.251 139 I C 1.432 177.526 176.117 -0.039 0.000 1.105 139 I CA 0.688 61.994 61.300 0.009 0.000 1.436 139 I CB 0.202 38.200 38.000 -0.003 0.000 1.139 139 I HN -0.251 nan 8.210 nan 0.000 0.438 140 D N 0.027 120.408 120.400 -0.031 0.000 2.348 140 D HA 0.118 4.758 4.640 0.001 0.000 0.211 140 D C 0.114 176.134 176.300 -0.467 0.000 0.998 140 D CA 0.769 54.630 54.000 -0.232 0.000 0.873 140 D CB 0.375 41.076 40.800 -0.164 0.000 0.925 140 D HN 0.076 nan 8.370 nan 0.000 0.524 141 F N -0.473 119.289 119.950 -0.314 0.000 2.618 141 F HA 0.444 4.972 4.527 0.001 0.000 0.332 141 F C 0.041 175.663 175.800 -0.297 0.000 1.061 141 F CA -1.180 56.616 58.000 -0.339 0.000 0.974 141 F CB 1.677 40.487 39.000 -0.316 0.000 1.310 141 F HN -0.481 nan 8.300 nan 0.000 0.491 142 V N 2.127 122.003 119.914 -0.063 0.000 2.357 142 V HA 0.250 4.371 4.120 0.001 0.000 0.281 142 V C -0.966 175.098 176.094 -0.049 0.000 1.015 142 V CA -1.014 61.256 62.300 -0.050 0.000 0.827 142 V CB 0.374 32.188 31.823 -0.016 0.000 1.018 142 V HN 0.485 nan 8.190 nan 0.000 0.432 143 Y N 4.139 124.477 120.300 0.063 0.000 2.811 143 Y HA 0.030 4.580 4.550 0.001 0.000 0.334 143 Y C 0.902 176.814 175.900 0.020 0.000 1.247 143 Y CA 0.211 58.328 58.100 0.030 0.000 1.526 143 Y CB 0.223 38.689 38.460 0.010 0.000 1.284 143 Y HN 0.426 nan 8.280 nan 0.000 0.586 144 L N 2.979 124.299 121.223 0.162 0.000 2.453 144 L HA 0.034 4.375 4.340 0.001 0.000 0.272 144 L C 0.615 177.533 176.870 0.080 0.000 1.182 144 L CA -0.313 54.580 54.840 0.089 0.000 0.858 144 L CB 0.307 42.395 42.059 0.048 0.000 1.120 144 L HN 0.608 nan 8.230 nan 0.000 0.474 145 E N 2.227 122.460 120.200 0.055 0.000 2.603 145 E HA 0.096 4.447 4.350 0.001 0.000 0.242 145 E C 1.051 177.665 176.600 0.022 0.000 1.083 145 E CA 1.085 57.508 56.400 0.038 0.000 0.950 145 E CB -0.205 29.512 29.700 0.028 0.000 0.952 145 E HN 0.734 nan 8.360 nan 0.000 0.498 146 G N 2.732 111.541 108.800 0.015 0.000 2.241 146 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 146 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 146 G C 0.361 175.256 174.900 -0.008 0.000 0.998 146 G CA -0.004 45.095 45.100 -0.000 0.000 0.621 146 G HN 0.583 nan 8.290 nan 0.000 0.519 147 V N 1.572 121.485 119.914 -0.001 0.000 2.999 147 V HA 0.385 4.506 4.120 0.001 0.000 0.307 147 V C 1.037 177.112 176.094 -0.032 0.000 1.084 147 V CA 0.462 62.754 62.300 -0.012 0.000 1.155 147 V CB 1.504 33.327 31.823 0.001 0.000 0.975 147 V HN 0.544 nan 8.190 nan 0.000 0.490 148 E N 3.059 123.234 120.200 -0.041 0.000 2.366 148 E HA 0.056 4.407 4.350 0.001 0.000 0.266 148 E C 0.836 177.395 176.600 -0.069 0.000 1.015 148 E CA 0.413 56.778 56.400 -0.058 0.000 0.906 148 E CB 0.541 30.210 29.700 -0.052 0.000 0.979 148 E HN 0.442 nan 8.360 nan 0.000 0.443 149 R N 3.140 123.572 120.500 -0.114 0.000 2.193 149 R HA 0.145 4.485 4.340 0.001 0.000 0.213 149 R C -0.040 176.197 176.300 -0.104 0.000 1.055 149 R CA 0.675 56.682 56.100 -0.154 0.000 0.995 149 R CB 0.276 30.349 30.300 -0.378 0.000 0.893 149 R HN 0.451 nan 8.270 nan 0.000 0.459 150 N N 1.295 119.942 118.700 -0.088 0.000 2.841 150 N HA 0.204 4.945 4.740 0.001 0.000 0.257 150 N C -2.714 172.757 175.510 -0.065 0.000 1.396 150 N CA -1.082 51.927 53.050 -0.068 0.000 0.823 150 N CB 1.680 40.133 38.487 -0.057 0.000 1.162 150 N HN 0.005 nan 8.380 nan 0.000 0.503 151 P HA 0.138 nan 4.420 nan 0.000 0.275 151 P C 0.974 178.216 177.300 -0.097 0.000 1.228 151 P CA -0.311 62.742 63.100 -0.078 0.000 0.786 151 P CB 1.976 33.629 31.700 -0.078 0.000 0.927 152 V N 1.290 121.147 119.914 -0.096 0.000 2.992 152 V HA 0.081 4.201 4.120 0.001 0.000 0.250 152 V C 1.742 177.747 176.094 -0.148 0.000 1.090 152 V CA 1.697 63.934 62.300 -0.105 0.000 1.101 152 V CB -1.154 30.623 31.823 -0.076 0.000 0.743 152 V HN 1.044 nan 8.190 nan 0.000 0.468 153 G N 0.991 109.699 108.800 -0.154 0.000 2.627 153 G HA2 -0.326 3.635 3.960 0.001 0.000 0.312 153 G HA3 -0.326 3.635 3.960 0.001 0.000 0.312 153 G C 0.883 175.680 174.900 -0.171 0.000 1.299 153 G CA 0.611 45.595 45.100 -0.193 0.000 0.989 153 G HN 1.155 nan 8.290 nan 0.000 0.547 154 A N 0.156 122.850 122.820 -0.210 0.000 2.370 154 A HA 0.589 4.910 4.320 0.001 0.000 0.238 154 A C 2.236 179.742 177.584 -0.131 0.000 1.289 154 A CA 1.532 53.471 52.037 -0.164 0.000 0.885 154 A CB -0.894 17.985 19.000 -0.201 0.000 0.961 154 A HN 2.881 nan 8.150 nan 0.000 0.499 155 G N -1.029 107.692 108.800 -0.131 0.000 2.175 155 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 155 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 155 G C 0.123 174.981 174.900 -0.070 0.000 0.982 155 G CA 0.080 45.131 45.100 -0.082 0.000 0.641 155 G HN 0.451 nan 8.290 nan 0.000 0.527 156 L N 0.601 121.745 121.223 -0.132 0.000 2.462 156 L HA 0.258 4.599 4.340 0.001 0.000 0.272 156 L C 1.738 178.577 176.870 -0.052 0.000 1.166 156 L CA -0.017 54.782 54.840 -0.068 0.000 0.880 156 L CB 0.650 42.591 42.059 -0.196 0.000 1.142 156 L HN 0.123 nan 8.230 nan 0.000 0.473 157 K N 2.975 123.400 120.400 0.042 0.000 2.102 157 K HA 0.163 4.484 4.320 0.001 0.000 0.206 157 K C 0.279 176.930 176.600 0.085 0.000 1.031 157 K CA 0.825 57.138 56.287 0.044 0.000 0.962 157 K CB 0.448 32.981 32.500 0.055 0.000 0.811 157 K HN 0.563 nan 8.250 nan 0.000 0.453 158 V N -1.396 118.603 119.914 0.143 0.000 3.160 158 V HA 0.457 4.578 4.120 0.001 0.000 0.310 158 V C -0.480 175.766 176.094 0.254 0.000 1.181 158 V CA -1.295 61.114 62.300 0.181 0.000 1.047 158 V CB 1.553 33.468 31.823 0.153 0.000 1.068 158 V HN 0.037 nan 8.190 nan 0.000 0.441 159 I N 1.704 122.408 120.570 0.223 0.000 2.452 159 I HA 0.224 4.394 4.170 0.001 0.000 0.287 159 I C 1.082 177.223 176.117 0.041 0.000 1.079 159 I CA 0.418 61.752 61.300 0.057 0.000 1.387 159 I CB 0.864 38.697 38.000 -0.277 0.000 1.404 159 I HN 0.957 nan 8.210 nan 0.000 0.522 160 D N 4.926 125.318 120.400 -0.013 0.000 2.146 160 D HA -0.040 4.601 4.640 0.001 0.000 0.209 160 D C 0.439 176.887 176.300 0.247 0.000 0.973 160 D CA 1.256 55.322 54.000 0.110 0.000 0.860 160 D CB 0.391 41.252 40.800 0.101 0.000 1.015 160 D HN 0.666 nan 8.370 nan 0.000 0.465 161 H N -2.301 116.779 119.070 0.017 0.000 2.918 161 H HA 0.524 5.081 4.556 0.001 0.000 0.303 161 H C -1.455 173.777 175.328 -0.161 0.000 1.380 161 H CA -1.042 55.050 56.048 0.074 0.000 1.134 161 H CB 0.628 30.512 29.762 0.204 0.000 1.842 161 H HN 0.062 nan 8.280 nan 0.000 0.533 162 L N -1.177 120.020 121.223 -0.044 0.000 2.556 162 L HA 0.629 4.970 4.340 0.001 0.000 0.257 162 L C -0.251 176.450 176.870 -0.281 0.000 0.955 162 L CA -0.526 54.139 54.840 -0.290 0.000 0.850 162 L CB 1.660 43.543 42.059 -0.294 0.000 1.398 162 L HN 1.052 nan 8.230 nan 0.000 0.412 163 T N -2.253 112.008 114.554 -0.488 0.000 2.936 163 T HA 0.777 5.128 4.350 0.001 0.000 0.282 163 T C -0.665 173.874 174.700 -0.268 0.000 1.003 163 T CA -0.468 61.357 62.100 -0.459 0.000 1.005 163 T CB 1.090 69.588 68.868 -0.617 0.000 1.097 163 T HN 0.721 nan 8.240 nan 0.000 0.532 164 H N 0.905 119.746 119.070 -0.381 0.000 2.658 164 H HA 0.517 5.074 4.556 0.001 0.000 0.337 164 H C -0.723 174.367 175.328 -0.396 0.000 1.009 164 H CA -1.055 54.740 56.048 -0.421 0.000 1.231 164 H CB 0.938 30.438 29.762 -0.437 0.000 1.508 164 H HN 0.514 nan 8.280 nan 0.000 0.517 165 N N 2.092 120.551 118.700 -0.401 0.000 2.434 165 N HA 0.309 5.050 4.740 0.001 0.000 0.272 165 N C -0.224 175.152 175.510 -0.223 0.000 1.040 165 N CA -0.412 52.422 53.050 -0.359 0.000 0.956 165 N CB 1.571 39.696 38.487 -0.603 0.000 1.108 165 N HN 0.426 nan 8.380 nan 0.000 0.481 166 V N 0.367 120.223 119.914 -0.097 0.000 2.864 166 V HA 0.591 4.712 4.120 0.001 0.000 0.314 166 V C -0.458 175.638 176.094 0.004 0.000 1.073 166 V CA -0.924 61.370 62.300 -0.010 0.000 0.956 166 V CB 0.879 32.835 31.823 0.220 0.000 1.023 166 V HN 0.412 nan 8.190 nan 0.000 0.435 167 Y N 1.812 122.202 120.300 0.149 0.000 2.511 167 Y HA 0.342 4.893 4.550 0.001 0.000 0.347 167 Y C 1.421 177.388 175.900 0.111 0.000 1.257 167 Y CA -0.096 58.075 58.100 0.117 0.000 1.469 167 Y CB 0.336 38.852 38.460 0.094 0.000 1.353 167 Y HN 0.542 nan 8.280 nan 0.000 0.617 168 R N 1.623 122.291 120.500 0.279 0.000 2.488 168 R HA 0.090 4.431 4.340 0.001 0.000 0.317 168 R C 1.144 177.535 176.300 0.152 0.000 0.941 168 R CA 0.839 57.047 56.100 0.180 0.000 1.076 168 R CB -1.020 29.365 30.300 0.142 0.000 0.917 168 R HN 1.065 nan 8.270 nan 0.000 0.407 169 G N 2.987 111.873 108.800 0.142 0.000 2.194 169 G HA2 -0.308 3.653 3.960 0.001 0.000 0.236 169 G HA3 -0.308 3.653 3.960 0.001 0.000 0.236 169 G C 0.872 175.863 174.900 0.151 0.000 0.987 169 G CA 0.020 45.194 45.100 0.123 0.000 0.635 169 G HN 0.567 nan 8.290 nan 0.000 0.520 170 R N -0.543 120.078 120.500 0.201 0.000 2.334 170 R HA 0.410 4.750 4.340 0.001 0.000 0.216 170 R C 2.322 178.835 176.300 0.354 0.000 0.905 170 R CA 0.357 56.611 56.100 0.256 0.000 1.064 170 R CB -0.126 30.349 30.300 0.293 0.000 1.046 170 R HN 0.530 nan 8.270 nan 0.000 0.508 171 M N 0.345 120.116 119.600 0.284 0.000 2.132 171 M HA -0.156 4.325 4.480 0.001 0.000 0.263 171 M C 1.807 178.264 176.300 0.262 0.000 1.065 171 M CA 1.510 56.980 55.300 0.282 0.000 1.122 171 M CB 0.177 32.909 32.600 0.219 0.000 1.365 171 M HN -0.045 nan 8.290 nan 0.000 0.411 172 V N -0.481 119.556 119.914 0.204 0.000 2.295 172 V HA -0.311 3.810 4.120 0.001 0.000 0.246 172 V C 2.056 178.232 176.094 0.137 0.000 1.049 172 V CA 2.050 64.442 62.300 0.153 0.000 1.024 172 V CB -1.076 30.817 31.823 0.116 0.000 0.648 172 V HN 0.542 nan 8.190 nan 0.000 0.447 173 Y N -0.341 119.964 120.300 0.009 0.000 2.081 173 Y HA -0.307 4.244 4.550 0.001 0.000 0.280 173 Y C 2.204 177.999 175.900 -0.175 0.000 1.163 173 Y CA 2.035 60.047 58.100 -0.147 0.000 1.135 173 Y CB -0.429 37.855 38.460 -0.293 0.000 0.970 173 Y HN 0.274 nan 8.280 nan 0.000 0.498 174 W N -0.475 120.940 121.300 0.192 0.000 2.467 174 W HA -0.028 4.633 4.660 0.001 0.000 0.275 174 W C 2.568 179.188 176.519 0.168 0.000 1.239 174 W CA 0.956 58.373 57.345 0.122 0.000 1.266 174 W CB -0.402 29.198 29.460 0.234 0.000 1.112 174 W HN 0.171 nan 8.180 nan 0.000 0.576 175 A N 0.737 123.758 122.820 0.334 0.000 1.877 175 A HA -0.291 4.029 4.320 0.001 0.000 0.216 175 A C 1.742 179.432 177.584 0.176 0.000 1.186 175 A CA 2.147 54.341 52.037 0.262 0.000 0.620 175 A CB -1.164 17.952 19.000 0.194 0.000 0.822 175 A HN 0.393 nan 8.150 nan 0.000 0.443 176 N N -1.056 117.678 118.700 0.057 0.000 2.166 176 N HA -0.187 4.554 4.740 0.001 0.000 0.186 176 N C 1.438 176.914 175.510 -0.057 0.000 1.019 176 N CA 1.871 54.905 53.050 -0.026 0.000 0.856 176 N CB -0.481 37.940 38.487 -0.110 0.000 0.993 176 N HN 0.413 nan 8.380 nan 0.000 0.426 177 F N 0.017 119.780 119.950 -0.311 0.000 2.095 177 F HA -0.193 4.335 4.527 0.002 0.000 0.298 177 F C 1.489 177.170 175.800 -0.198 0.000 1.104 177 F CA 1.586 59.368 58.000 -0.363 0.000 1.232 177 F CB -0.596 38.108 39.000 -0.494 0.000 0.987 177 F HN 0.083 nan 8.300 nan 0.000 0.475 178 Y N 0.511 120.947 120.300 0.227 0.000 2.395 178 Y HA -0.023 4.527 4.550 0.001 0.000 0.293 178 Y C 2.366 178.282 175.900 0.026 0.000 1.123 178 Y CA 1.230 59.304 58.100 -0.043 0.000 1.227 178 Y CB -0.741 37.399 38.460 -0.534 0.000 1.012 178 Y HN 0.195 nan 8.280 nan 0.000 0.552 179 E N 0.158 120.476 120.200 0.197 0.000 2.028 179 E HA -0.195 4.156 4.350 0.001 0.000 0.191 179 E C 2.148 178.794 176.600 0.077 0.000 0.988 179 E CA 1.117 57.615 56.400 0.164 0.000 0.799 179 E CB -0.041 29.727 29.700 0.113 0.000 0.755 179 E HN 0.263 nan 8.360 nan 0.000 0.447 180 K N 0.718 121.105 120.400 -0.022 0.000 2.001 180 K HA -0.129 4.192 4.320 0.001 0.000 0.208 180 K C 2.155 178.657 176.600 -0.164 0.000 1.048 180 K CA 1.058 57.287 56.287 -0.096 0.000 0.932 180 K CB -0.056 32.356 32.500 -0.146 0.000 0.715 180 K HN 0.072 nan 8.250 nan 0.000 0.437 181 L N -0.680 120.360 121.223 -0.305 0.000 2.109 181 L HA -0.076 4.265 4.340 0.001 0.000 0.207 181 L C 1.543 178.089 176.870 -0.540 0.000 1.086 181 L CA 1.082 55.588 54.840 -0.558 0.000 0.760 181 L CB -0.064 41.409 42.059 -0.976 0.000 0.910 181 L HN 0.144 nan 8.230 nan 0.000 0.437 182 F N -1.952 118.034 119.950 0.061 0.000 2.746 182 F HA 0.217 4.745 4.527 0.001 0.000 0.320 182 F C 0.809 176.771 175.800 0.270 0.000 1.097 182 F CA -0.398 57.736 58.000 0.222 0.000 1.195 182 F CB -0.032 39.236 39.000 0.446 0.000 1.056 182 F HN 0.004 nan 8.300 nan 0.000 0.562 183 N N 0.272 119.185 118.700 0.355 0.000 2.780 183 N HA -0.231 4.510 4.740 0.001 0.000 0.248 183 N C -0.406 175.294 175.510 0.317 0.000 1.102 183 N CA 0.082 53.288 53.050 0.260 0.000 0.697 183 N CB -1.622 36.965 38.487 0.167 0.000 1.028 183 N HN 0.001 nan 8.380 nan 0.000 0.554 184 F N 0.924 120.951 119.950 0.127 0.000 2.480 184 F HA 0.323 4.851 4.527 0.001 0.000 0.319 184 F C 1.692 177.495 175.800 0.005 0.000 1.230 184 F CA 0.155 58.179 58.000 0.041 0.000 1.285 184 F CB 0.434 39.480 39.000 0.077 0.000 1.208 184 F HN 0.221 nan 8.300 nan 0.000 0.579 185 R N 0.754 121.312 120.500 0.097 0.000 2.725 185 R HA 0.346 4.686 4.340 0.001 0.000 0.277 185 R C -1.028 175.293 176.300 0.036 0.000 0.987 185 R CA -0.886 55.230 56.100 0.026 0.000 0.901 185 R CB 1.413 31.638 30.300 -0.125 0.000 1.207 185 R HN 0.700 nan 8.270 nan 0.000 0.463 186 E N 2.191 122.425 120.200 0.057 0.000 1.881 186 E HA 0.094 4.445 4.350 0.001 0.000 0.264 186 E C 0.506 177.125 176.600 0.031 0.000 1.243 186 E CA 0.156 56.597 56.400 0.067 0.000 0.965 186 E CB 0.600 30.349 29.700 0.081 0.000 1.055 186 E HN 0.700 nan 8.360 nan 0.000 0.412 187 A N 5.022 127.854 122.820 0.020 0.000 2.015 187 A HA -0.067 4.254 4.320 0.001 0.000 0.219 187 A C 1.173 178.767 177.584 0.018 0.000 1.163 187 A CA 0.957 52.997 52.037 0.006 0.000 0.646 187 A CB 0.132 19.136 19.000 0.007 0.000 0.806 187 A HN 0.620 nan 8.150 nan 0.000 0.448 188 R N -3.517 116.997 120.500 0.023 0.000 2.690 188 R HA 0.461 4.802 4.340 0.001 0.000 0.269 188 R C -2.290 173.957 176.300 -0.087 0.000 1.037 188 R CA -0.681 55.369 56.100 -0.083 0.000 0.877 188 R CB 0.920 31.111 30.300 -0.180 0.000 1.255 188 R HN 0.213 nan 8.270 nan 0.000 0.467 189 Y N 2.656 122.744 120.300 -0.353 0.000 2.361 189 Y HA 0.574 5.125 4.550 0.001 0.000 0.337 189 Y C -1.889 173.777 175.900 -0.389 0.000 0.965 189 Y CA -0.747 57.206 58.100 -0.245 0.000 1.091 189 Y CB 1.100 39.486 38.460 -0.122 0.000 1.182 189 Y HN 0.462 nan 8.280 nan 0.000 0.450 190 F N 3.992 123.524 119.950 -0.696 0.000 2.538 190 F HA 0.403 4.931 4.527 0.001 0.000 0.325 190 F C -0.348 174.933 175.800 -0.865 0.000 1.066 190 F CA -0.894 56.762 58.000 -0.572 0.000 0.946 190 F CB 1.643 40.428 39.000 -0.358 0.000 1.199 190 F HN 0.409 nan 8.300 nan 0.000 0.473 191 D N 3.039 123.246 120.400 -0.322 0.000 2.389 191 D HA 0.261 4.902 4.640 0.001 0.000 0.256 191 D C -1.338 174.787 176.300 -0.292 0.000 1.239 191 D CA -0.169 53.661 54.000 -0.284 0.000 0.925 191 D CB 0.690 41.438 40.800 -0.087 0.000 1.145 191 D HN 0.202 nan 8.370 nan 0.000 0.542 192 I N 2.592 122.878 120.570 -0.473 0.000 2.336 192 I HA 0.326 4.497 4.170 0.001 0.000 0.292 192 I C 0.410 176.111 176.117 -0.693 0.000 0.991 192 I CA -0.589 60.343 61.300 -0.613 0.000 1.227 192 I CB 1.198 38.636 38.000 -0.937 0.000 1.366 192 I HN 0.109 nan 8.210 nan 0.000 0.466 193 K N 4.115 124.210 120.400 -0.507 0.000 2.323 193 K HA 0.622 4.943 4.320 0.001 0.000 0.259 193 K C 0.452 176.872 176.600 -0.301 0.000 0.947 193 K CA -0.470 55.576 56.287 -0.401 0.000 0.819 193 K CB 2.491 34.875 32.500 -0.192 0.000 1.109 193 K HN 0.791 nan 8.250 nan 0.000 0.429 194 G N 0.805 109.529 108.800 -0.126 0.000 2.714 194 G HA2 -0.001 3.960 3.960 0.001 0.000 0.197 194 G HA3 -0.001 3.960 3.960 0.001 0.000 0.197 194 G C 0.395 175.301 174.900 0.010 0.000 1.449 194 G CA -0.132 45.076 45.100 0.180 0.000 1.065 194 G HN 0.745 nan 8.290 nan 0.000 0.575 195 E N -1.651 118.499 120.200 -0.083 0.000 2.122 195 E HA 0.003 4.354 4.350 0.001 0.000 0.190 195 E C 1.479 177.801 176.600 -0.464 0.000 0.977 195 E CA 0.852 57.030 56.400 -0.369 0.000 0.820 195 E CB 0.044 29.365 29.700 -0.632 0.000 0.770 195 E HN 0.535 nan 8.360 nan 0.000 0.462 196 Y N -0.430 119.920 120.300 0.083 0.000 2.467 196 Y HA 0.199 4.750 4.550 0.001 0.000 0.259 196 Y C 0.866 176.818 175.900 0.087 0.000 1.084 196 Y CA 0.310 58.450 58.100 0.066 0.000 1.275 196 Y CB 0.779 39.268 38.460 0.047 0.000 1.208 196 Y HN -0.005 nan 8.280 nan 0.000 0.511 197 T N -2.126 112.590 114.554 0.269 0.000 2.773 197 T HA 0.900 5.251 4.350 0.001 0.000 0.278 197 T C 0.096 174.948 174.700 0.254 0.000 1.011 197 T CA -0.452 61.810 62.100 0.270 0.000 1.014 197 T CB 2.026 71.077 68.868 0.304 0.000 1.293 197 T HN 0.200 nan 8.240 nan 0.000 0.554 198 G N -0.412 108.511 108.800 0.204 0.000 2.608 198 G HA2 0.640 4.601 3.960 0.001 0.000 0.291 198 G HA3 0.640 4.601 3.960 0.001 0.000 0.291 198 G C -1.794 173.060 174.900 -0.077 0.000 1.425 198 G CA -0.599 44.416 45.100 -0.142 0.000 0.787 198 G HN 1.339 nan 8.290 nan 0.000 0.484 199 L N -1.742 119.303 121.223 -0.296 0.000 2.502 199 L HA 0.981 5.322 4.340 0.001 0.000 0.253 199 L C -1.409 175.325 176.870 -0.226 0.000 1.070 199 L CA -0.728 54.027 54.840 -0.142 0.000 0.871 199 L CB 1.862 43.917 42.059 -0.005 0.000 1.487 199 L HN 0.644 nan 8.230 nan 0.000 0.408 200 T N 0.768 115.237 114.554 -0.142 0.000 2.909 200 T HA 0.643 4.994 4.350 0.001 0.000 0.299 200 T C -1.289 173.332 174.700 -0.131 0.000 1.073 200 T CA -0.393 61.599 62.100 -0.180 0.000 0.999 200 T CB 1.760 70.616 68.868 -0.020 0.000 1.098 200 T HN 0.733 nan 8.240 nan 0.000 0.477 201 S N 1.424 117.002 115.700 -0.203 0.000 2.537 201 S HA 0.581 5.052 4.470 0.001 0.000 0.270 201 S C -1.930 172.704 174.600 0.057 0.000 1.142 201 S CA -0.817 57.387 58.200 0.007 0.000 0.870 201 S CB 0.949 64.240 63.200 0.151 0.000 1.112 201 S HN 0.578 nan 8.310 nan 0.000 0.466 202 K N 2.243 122.727 120.400 0.140 0.000 2.413 202 K HA 0.609 4.930 4.320 0.001 0.000 0.257 202 K C -0.768 175.899 176.600 0.112 0.000 0.946 202 K CA -0.715 55.676 56.287 0.172 0.000 0.823 202 K CB 1.841 34.465 32.500 0.206 0.000 1.109 202 K HN 0.601 nan 8.250 nan 0.000 0.427 203 A N 5.437 128.329 122.820 0.120 0.000 2.437 203 A HA 0.272 4.593 4.320 0.001 0.000 0.303 203 A C -0.002 177.636 177.584 0.090 0.000 1.324 203 A CA -0.417 51.655 52.037 0.059 0.000 0.983 203 A CB -0.142 18.967 19.000 0.181 0.000 1.142 203 A HN 0.568 nan 8.150 nan 0.000 0.541 204 M N 1.933 121.581 119.600 0.080 0.000 2.216 204 M HA 0.330 4.811 4.480 0.001 0.000 0.356 204 M C -0.009 176.344 176.300 0.089 0.000 1.205 204 M CA 0.195 55.581 55.300 0.143 0.000 1.122 204 M CB 0.736 33.474 32.600 0.231 0.000 1.571 204 M HN 0.500 nan 8.290 nan 0.000 0.464 205 S N 1.641 117.324 115.700 -0.028 0.000 2.482 205 S HA 0.761 5.232 4.470 0.001 0.000 0.303 205 S C -0.031 174.175 174.600 -0.657 0.000 1.091 205 S CA -0.940 57.091 58.200 -0.281 0.000 1.057 205 S CB 1.794 64.852 63.200 -0.237 0.000 1.031 205 S HN 0.779 nan 8.310 nan 0.000 0.485 206 A N 3.762 125.873 122.820 -1.181 0.000 2.386 206 A HA 0.517 4.838 4.320 0.001 0.000 0.248 206 A C -1.335 175.891 177.584 -0.598 0.000 1.082 206 A CA -1.381 49.829 52.037 -1.378 0.000 0.789 206 A CB -0.246 17.885 19.000 -1.448 0.000 1.025 206 A HN 0.596 nan 8.150 nan 0.000 0.490 207 P HA -0.121 nan 4.420 nan 0.000 0.230 207 P C 0.119 177.350 177.300 -0.115 0.000 1.158 207 P CA 1.315 64.332 63.100 -0.138 0.000 0.769 207 P CB -0.072 31.625 31.700 -0.006 0.000 0.807 208 D N -1.005 119.271 120.400 -0.207 0.000 2.347 208 D HA 0.050 4.691 4.640 0.001 0.000 0.213 208 D C 1.496 177.704 176.300 -0.153 0.000 0.985 208 D CA 0.684 54.585 54.000 -0.165 0.000 0.879 208 D CB -1.228 39.440 40.800 -0.220 0.000 0.919 208 D HN 0.179 nan 8.370 nan 0.000 0.526 209 G N -0.028 108.658 108.800 -0.189 0.000 2.198 209 G HA2 -0.360 3.601 3.960 0.001 0.000 0.260 209 G HA3 -0.360 3.601 3.960 0.001 0.000 0.260 209 G C 0.666 175.472 174.900 -0.156 0.000 1.025 209 G CA 0.988 45.997 45.100 -0.152 0.000 0.769 209 G HN 0.417 nan 8.290 nan 0.000 0.507 210 M N -1.261 118.204 119.600 -0.224 0.000 2.817 210 M HA 0.392 4.873 4.480 0.001 0.000 0.228 210 M C 1.125 177.273 176.300 -0.253 0.000 1.644 210 M CA 0.226 55.415 55.300 -0.185 0.000 1.177 210 M CB 0.582 33.071 32.600 -0.184 0.000 1.302 210 M HN 0.113 nan 8.290 nan 0.000 0.565 211 I N 2.370 122.621 120.570 -0.532 0.000 2.533 211 I HA 0.081 4.252 4.170 0.001 0.000 0.284 211 I C -0.426 175.435 176.117 -0.427 0.000 1.109 211 I CA 0.390 61.252 61.300 -0.730 0.000 1.412 211 I CB 0.333 37.624 38.000 -1.181 0.000 1.396 211 I HN 0.250 nan 8.210 nan 0.000 0.543 212 R N 7.258 127.716 120.500 -0.070 0.000 2.574 212 R HA 0.688 5.029 4.340 0.001 0.000 0.288 212 R C -1.254 175.122 176.300 0.127 0.000 1.004 212 R CA -0.698 55.419 56.100 0.029 0.000 0.895 212 R CB 2.145 32.541 30.300 0.159 0.000 1.191 212 R HN 0.502 nan 8.270 nan 0.000 0.444 213 I N 3.196 123.775 120.570 0.016 0.000 2.542 213 I HA 0.284 4.455 4.170 0.001 0.000 0.278 213 I C -2.463 173.533 176.117 -0.202 0.000 1.069 213 I CA -2.294 58.919 61.300 -0.146 0.000 1.100 213 I CB 2.095 39.866 38.000 -0.382 0.000 1.204 213 I HN 0.243 nan 8.210 nan 0.000 0.470 214 P HA 0.235 nan 4.420 nan 0.000 0.271 214 P C -0.847 176.324 177.300 -0.216 0.000 1.220 214 P CA 0.010 62.925 63.100 -0.308 0.000 0.768 214 P CB 0.610 31.968 31.700 -0.571 0.000 0.848 215 L N 4.301 125.475 121.223 -0.082 0.000 2.287 215 L HA 0.425 4.766 4.340 0.001 0.000 0.287 215 L C 0.245 177.131 176.870 0.028 0.000 1.022 215 L CA -0.482 54.349 54.840 -0.016 0.000 0.814 215 L CB 0.930 43.047 42.059 0.098 0.000 1.217 215 L HN 0.265 nan 8.230 nan 0.000 0.420 216 N N 3.420 122.119 118.700 -0.003 0.000 2.372 216 N HA 0.424 5.165 4.740 0.001 0.000 0.291 216 N C -1.003 174.525 175.510 0.031 0.000 1.024 216 N CA -0.558 52.505 53.050 0.022 0.000 0.873 216 N CB 2.392 40.877 38.487 -0.002 0.000 1.206 216 N HN 0.636 nan 8.380 nan 0.000 0.486 217 E N -0.048 120.186 120.200 0.056 0.000 2.308 217 E HA 0.333 4.684 4.350 0.001 0.000 0.275 217 E C -1.001 175.643 176.600 0.074 0.000 0.890 217 E CA -0.771 55.675 56.400 0.076 0.000 0.754 217 E CB 1.633 31.400 29.700 0.112 0.000 1.207 217 E HN 0.123 nan 8.360 nan 0.000 0.426 218 E N 1.526 121.781 120.200 0.091 0.000 2.459 218 E HA 0.014 4.364 4.350 0.001 0.000 0.264 218 E C -0.404 176.245 176.600 0.082 0.000 1.055 218 E CA 0.433 56.893 56.400 0.100 0.000 0.957 218 E CB 0.709 30.476 29.700 0.113 0.000 0.952 218 E HN 0.585 nan 8.360 nan 0.000 0.448 219 S N 1.671 117.415 115.700 0.073 0.000 2.655 219 S HA 0.165 4.635 4.470 0.001 0.000 0.265 219 S C 1.214 175.852 174.600 0.064 0.000 1.240 219 S CA 0.035 58.267 58.200 0.052 0.000 0.986 219 S CB 1.229 64.446 63.200 0.028 0.000 0.985 219 S HN 0.420 nan 8.310 nan 0.000 0.562 220 S N 1.157 116.890 115.700 0.054 0.000 2.374 220 S HA -0.153 4.318 4.470 0.001 0.000 0.227 220 S C 1.809 176.441 174.600 0.054 0.000 1.037 220 S CA 1.826 60.057 58.200 0.052 0.000 1.024 220 S CB -0.611 62.614 63.200 0.043 0.000 0.861 220 S HN 0.756 nan 8.310 nan 0.000 0.456 221 K N 0.585 121.018 120.400 0.056 0.000 2.063 221 K HA 0.086 4.407 4.320 0.001 0.000 0.208 221 K C 1.336 177.976 176.600 0.067 0.000 1.048 221 K CA 0.687 57.011 56.287 0.061 0.000 0.928 221 K CB -0.556 31.988 32.500 0.072 0.000 0.713 221 K HN 0.464 nan 8.250 nan 0.000 0.442 222 G N -0.647 108.201 108.800 0.078 0.000 2.760 222 G HA2 -0.009 3.952 3.960 0.001 0.000 0.246 222 G HA3 -0.009 3.952 3.960 0.001 0.000 0.246 222 G C 0.376 175.327 174.900 0.084 0.000 1.359 222 G CA -0.169 44.979 45.100 0.081 0.000 0.861 222 G HN 0.846 nan 8.290 nan 0.000 0.541 223 A N -2.485 120.380 122.820 0.075 0.000 3.396 223 A HA 0.224 4.545 4.320 0.001 0.000 0.267 223 A C 2.400 180.026 177.584 0.070 0.000 1.139 223 A CA 2.528 54.604 52.037 0.064 0.000 1.115 223 A CB -1.673 17.359 19.000 0.053 0.000 1.133 223 A HN 2.777 nan 8.150 nan 0.000 0.920 224 G N -1.358 107.498 108.800 0.093 0.000 2.509 224 G HA2 0.430 4.391 3.960 0.001 0.000 0.269 224 G HA3 0.430 4.391 3.960 0.001 0.000 0.269 224 G C 0.744 175.666 174.900 0.038 0.000 1.416 224 G CA 0.378 45.528 45.100 0.083 0.000 1.052 224 G HN 1.050 nan 8.290 nan 0.000 0.542 225 Q N -1.219 118.568 119.800 -0.021 0.000 2.378 225 Q HA 0.019 4.360 4.340 0.001 0.000 0.205 225 Q C 1.832 177.878 176.000 0.078 0.000 0.954 225 Q CA 0.556 56.343 55.803 -0.026 0.000 0.901 225 Q CB -0.024 28.605 28.738 -0.183 0.000 0.981 225 Q HN 0.347 nan 8.270 nan 0.000 0.483 226 I N 1.852 122.484 120.570 0.104 0.000 2.339 226 I HA -0.146 4.025 4.170 0.001 0.000 0.245 226 I C 2.441 178.642 176.117 0.141 0.000 1.096 226 I CA 1.236 62.602 61.300 0.111 0.000 1.408 226 I CB -1.175 36.877 38.000 0.086 0.000 1.092 226 I HN 0.389 nan 8.210 nan 0.000 0.423 227 E N 1.291 121.566 120.200 0.125 0.000 2.085 227 E HA -0.289 4.062 4.350 0.001 0.000 0.194 227 E C 2.098 178.774 176.600 0.125 0.000 0.994 227 E CA 1.632 58.109 56.400 0.129 0.000 0.801 227 E CB -0.002 29.768 29.700 0.117 0.000 0.743 227 E HN 0.486 nan 8.360 nan 0.000 0.453 228 E N -0.451 119.815 120.200 0.110 0.000 2.058 228 E HA -0.217 4.134 4.350 0.001 0.000 0.194 228 E C 1.916 178.586 176.600 0.116 0.000 0.997 228 E CA 1.244 57.699 56.400 0.091 0.000 0.801 228 E CB -0.293 29.444 29.700 0.062 0.000 0.746 228 E HN 0.335 nan 8.360 nan 0.000 0.450 229 F N 1.264 121.230 119.950 0.026 0.000 2.065 229 F HA -0.242 4.286 4.527 0.001 0.000 0.298 229 F C 1.923 177.747 175.800 0.039 0.000 1.112 229 F CA 1.627 59.642 58.000 0.025 0.000 1.212 229 F CB -0.259 38.727 39.000 -0.023 0.000 0.975 229 F HN 0.005 nan 8.300 nan 0.000 0.476 230 L N -0.367 120.993 121.223 0.228 0.000 2.042 230 L HA -0.306 4.035 4.340 0.001 0.000 0.210 230 L C 2.550 179.465 176.870 0.074 0.000 1.076 230 L CA 1.799 56.697 54.840 0.097 0.000 0.749 230 L CB -0.739 41.310 42.059 -0.017 0.000 0.893 230 L HN 0.271 nan 8.230 nan 0.000 0.432 231 M N -1.282 118.363 119.600 0.075 0.000 2.077 231 M HA -0.187 4.294 4.480 0.001 0.000 0.261 231 M C 2.360 178.657 176.300 -0.006 0.000 1.070 231 M CA 1.551 56.884 55.300 0.056 0.000 1.125 231 M CB -0.470 32.163 32.600 0.055 0.000 1.339 231 M HN 0.224 nan 8.290 nan 0.000 0.409 232 Q N -0.599 119.169 119.800 -0.054 0.000 2.224 232 Q HA -0.101 4.240 4.340 0.001 0.000 0.203 232 Q C 1.752 177.676 176.000 -0.127 0.000 0.970 232 Q CA 1.366 57.117 55.803 -0.087 0.000 0.865 232 Q CB -0.163 28.526 28.738 -0.081 0.000 0.922 232 Q HN 0.477 nan 8.270 nan 0.000 0.445 233 F N 0.847 120.552 119.950 -0.409 0.000 2.698 233 F HA 0.066 4.593 4.527 0.001 0.000 0.295 233 F C 0.471 176.221 175.800 -0.082 0.000 1.124 233 F CA 0.396 58.158 58.000 -0.396 0.000 1.426 233 F CB 0.374 38.871 39.000 -0.839 0.000 1.120 233 F HN 0.057 nan 8.300 nan 0.000 0.583 234 N N 0.686 119.398 118.700 0.020 0.000 2.815 234 N HA -0.094 4.647 4.740 0.001 0.000 0.248 234 N C -0.279 175.363 175.510 0.220 0.000 1.110 234 N CA 1.037 54.117 53.050 0.051 0.000 0.699 234 N CB -1.191 37.227 38.487 -0.115 0.000 1.040 234 N HN 0.837 nan 8.380 nan 0.000 0.555 235 G N -1.230 107.744 108.800 0.290 0.000 2.346 235 G HA2 0.097 4.058 3.960 0.001 0.000 0.294 235 G HA3 0.097 4.058 3.960 0.001 0.000 0.294 235 G C -1.471 173.546 174.900 0.194 0.000 1.294 235 G CA -0.435 44.864 45.100 0.332 0.000 0.962 235 G HN 0.254 nan 8.290 nan 0.000 0.508 236 E N -0.436 119.816 120.200 0.086 0.000 2.373 236 E HA 0.525 4.876 4.350 0.001 0.000 0.263 236 E C 0.564 177.123 176.600 -0.069 0.000 1.073 236 E CA 0.362 56.730 56.400 -0.053 0.000 0.894 236 E CB 1.407 31.077 29.700 -0.051 0.000 1.008 236 E HN 1.291 nan 8.360 nan 0.000 0.420 237 G N 0.896 109.522 108.800 -0.291 0.000 2.430 237 G HA2 0.296 4.257 3.960 0.001 0.000 0.300 237 G HA3 0.296 4.257 3.960 0.001 0.000 0.300 237 G C -1.290 173.265 174.900 -0.574 0.000 1.330 237 G CA -1.070 43.736 45.100 -0.489 0.000 0.813 237 G HN 0.402 nan 8.290 nan 0.000 0.487 238 I N 1.838 122.109 120.570 -0.499 0.000 2.363 238 I HA 0.137 4.308 4.170 0.001 0.000 0.292 238 I C 1.721 177.519 176.117 -0.532 0.000 1.075 238 I CA -0.150 60.900 61.300 -0.416 0.000 1.333 238 I CB 1.739 39.579 38.000 -0.267 0.000 1.415 238 I HN 0.689 nan 8.210 nan 0.000 0.502 239 Q N 7.616 126.958 119.800 -0.763 0.000 2.137 239 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 239 Q C 0.011 175.530 176.000 -0.803 0.000 0.960 239 Q CA 1.165 56.410 55.803 -0.930 0.000 0.847 239 Q CB 0.426 28.449 28.738 -1.193 0.000 0.915 239 Q HN 0.772 nan 8.270 nan 0.000 0.448 240 H N -2.743 115.805 119.070 -0.870 0.000 2.996 240 H HA 0.524 5.081 4.556 0.001 0.000 0.368 240 H C -1.682 173.263 175.328 -0.639 0.000 1.185 240 H CA -0.915 54.537 56.048 -0.993 0.000 1.160 240 H CB 1.223 30.108 29.762 -1.461 0.000 1.820 240 H HN -0.079 nan 8.280 nan 0.000 0.547 241 V N 1.640 121.268 119.914 -0.477 0.000 2.513 241 V HA 0.638 4.759 4.120 0.001 0.000 0.299 241 V C 0.215 175.948 176.094 -0.602 0.000 1.035 241 V CA -0.496 61.520 62.300 -0.474 0.000 0.889 241 V CB 1.154 32.806 31.823 -0.285 0.000 0.988 241 V HN 0.982 nan 8.190 nan 0.000 0.440 242 A N 4.584 126.939 122.820 -0.775 0.000 2.318 242 A HA 0.902 5.223 4.320 0.001 0.000 0.324 242 A C -1.131 176.049 177.584 -0.674 0.000 1.170 242 A CA -0.316 51.275 52.037 -0.743 0.000 0.810 242 A CB 0.505 18.937 19.000 -0.945 0.000 1.198 242 A HN 0.598 nan 8.150 nan 0.000 0.484 243 F N 1.752 121.649 119.950 -0.088 0.000 2.458 243 F HA 0.519 5.047 4.527 0.001 0.000 0.336 243 F C 0.030 175.874 175.800 0.074 0.000 1.114 243 F CA -0.860 57.165 58.000 0.041 0.000 0.987 243 F CB 1.663 40.764 39.000 0.168 0.000 1.130 243 F HN 0.500 nan 8.300 nan 0.000 0.458 244 L N 2.543 123.910 121.223 0.240 0.000 2.371 244 L HA 0.625 4.965 4.340 0.001 0.000 0.272 244 L C 0.163 177.133 176.870 0.167 0.000 1.124 244 L CA 0.531 55.470 54.840 0.166 0.000 0.816 244 L CB 1.221 43.352 42.059 0.120 0.000 1.129 244 L HN 0.763 nan 8.230 nan 0.000 0.448 245 T N 1.223 115.859 114.554 0.136 0.000 2.896 245 T HA 0.335 4.685 4.350 0.001 0.000 0.297 245 T C 0.086 174.829 174.700 0.072 0.000 1.108 245 T CA -0.604 61.558 62.100 0.103 0.000 1.004 245 T CB 1.199 70.136 68.868 0.116 0.000 1.159 245 T HN 0.705 nan 8.240 nan 0.000 0.499 246 D N 1.307 121.736 120.400 0.050 0.000 2.348 246 D HA 0.149 4.790 4.640 0.001 0.000 0.211 246 D C -0.222 176.099 176.300 0.035 0.000 0.998 246 D CA 0.608 54.631 54.000 0.038 0.000 0.873 246 D CB 0.443 41.259 40.800 0.026 0.000 0.925 246 D HN 0.534 nan 8.370 nan 0.000 0.524 247 D N 0.415 120.840 120.400 0.041 0.000 2.319 247 D HA 0.022 4.663 4.640 0.001 0.000 0.237 247 D C 0.640 176.971 176.300 0.051 0.000 1.353 247 D CA -0.468 53.553 54.000 0.036 0.000 0.992 247 D CB 0.967 41.781 40.800 0.024 0.000 1.368 247 D HN -0.207 nan 8.370 nan 0.000 0.564 248 L N 4.337 125.596 121.223 0.059 0.000 2.093 248 L HA -0.059 4.281 4.340 0.001 0.000 0.208 248 L C 2.320 179.236 176.870 0.076 0.000 1.085 248 L CA 1.919 56.809 54.840 0.085 0.000 0.755 248 L CB -0.394 41.714 42.059 0.082 0.000 0.904 248 L HN 0.468 nan 8.230 nan 0.000 0.435 249 V N -1.568 118.358 119.914 0.020 0.000 2.427 249 V HA -0.250 3.871 4.120 0.001 0.000 0.248 249 V C 2.483 178.620 176.094 0.072 0.000 1.051 249 V CA 2.142 64.437 62.300 -0.009 0.000 1.048 249 V CB -0.832 30.942 31.823 -0.081 0.000 0.666 249 V HN 0.611 nan 8.190 nan 0.000 0.456 250 K N -0.300 120.133 120.400 0.055 0.000 2.155 250 K HA -0.111 4.209 4.320 0.001 0.000 0.203 250 K C 2.140 178.779 176.600 0.064 0.000 1.052 250 K CA 1.693 58.014 56.287 0.056 0.000 0.948 250 K CB -0.260 32.257 32.500 0.027 0.000 0.728 250 K HN 0.573 nan 8.250 nan 0.000 0.448 251 T N 0.207 114.802 114.554 0.068 0.000 2.821 251 T HA -0.147 4.204 4.350 0.001 0.000 0.267 251 T C 1.049 175.790 174.700 0.068 0.000 1.046 251 T CA 1.260 63.383 62.100 0.038 0.000 1.139 251 T CB -0.266 68.628 68.868 0.043 0.000 0.871 251 T HN 0.486 nan 8.240 nan 0.000 0.454 252 W N 2.353 123.608 121.300 -0.075 0.000 2.333 252 W HA -0.170 4.490 4.660 0.001 0.000 0.316 252 W C 1.797 178.291 176.519 -0.042 0.000 1.215 252 W CA 1.382 58.669 57.345 -0.097 0.000 1.278 252 W CB -0.186 29.137 29.460 -0.228 0.000 1.154 252 W HN 0.189 nan 8.180 nan 0.000 0.486 253 D N -0.012 120.588 120.400 0.333 0.000 2.149 253 D HA -0.200 4.441 4.640 0.001 0.000 0.198 253 D C 2.154 178.470 176.300 0.027 0.000 0.990 253 D CA 1.967 56.094 54.000 0.211 0.000 0.839 253 D CB -0.934 39.972 40.800 0.178 0.000 0.948 253 D HN 0.298 nan 8.370 nan 0.000 0.460 254 A N 0.316 123.134 122.820 -0.003 0.000 2.016 254 A HA 0.019 4.340 4.320 0.001 0.000 0.217 254 A C 2.360 179.876 177.584 -0.113 0.000 1.162 254 A CA 0.337 52.340 52.037 -0.056 0.000 0.662 254 A CB -0.447 18.518 19.000 -0.058 0.000 0.812 254 A HN 0.149 nan 8.150 nan 0.000 0.450 255 L N -0.785 120.347 121.223 -0.150 0.000 2.072 255 L HA -0.130 4.211 4.340 0.001 0.000 0.205 255 L C 2.544 179.275 176.870 -0.232 0.000 1.079 255 L CA 1.009 55.713 54.840 -0.227 0.000 0.752 255 L CB -0.357 41.518 42.059 -0.307 0.000 0.906 255 L HN 0.202 nan 8.230 nan 0.000 0.436 256 K N 0.699 120.947 120.400 -0.253 0.000 2.032 256 K HA -0.251 4.070 4.320 0.001 0.000 0.209 256 K C 2.060 178.562 176.600 -0.164 0.000 1.048 256 K CA 1.544 57.667 56.287 -0.273 0.000 0.927 256 K CB -0.251 31.985 32.500 -0.439 0.000 0.712 256 K HN 0.209 nan 8.250 nan 0.000 0.441 257 K N 1.370 121.699 120.400 -0.119 0.000 2.044 257 K HA -0.144 4.177 4.320 0.001 0.000 0.210 257 K C 1.849 178.400 176.600 -0.082 0.000 1.049 257 K CA 1.808 58.048 56.287 -0.078 0.000 0.927 257 K CB -0.200 32.266 32.500 -0.057 0.000 0.713 257 K HN 0.297 nan 8.250 nan 0.000 0.443 258 I N -3.422 117.087 120.570 -0.101 0.000 3.806 258 I HA 0.365 4.536 4.170 0.001 0.000 0.321 258 I C 0.668 176.722 176.117 -0.106 0.000 1.315 258 I CA 0.316 61.560 61.300 -0.093 0.000 1.148 258 I CB 0.394 38.339 38.000 -0.091 0.000 1.028 258 I HN 0.371 nan 8.210 nan 0.000 0.415 259 G N 1.351 110.076 108.800 -0.125 0.000 2.192 259 G HA2 -0.218 3.743 3.960 0.001 0.000 0.193 259 G HA3 -0.218 3.743 3.960 0.001 0.000 0.193 259 G C 0.037 174.835 174.900 -0.169 0.000 0.999 259 G CA -0.016 45.011 45.100 -0.122 0.000 0.659 259 G HN 0.352 nan 8.290 nan 0.000 0.503 260 M N 1.685 121.130 119.600 -0.259 0.000 2.245 260 M HA 0.575 5.056 4.480 0.001 0.000 0.344 260 M C 0.591 176.626 176.300 -0.441 0.000 1.170 260 M CA 0.121 55.170 55.300 -0.419 0.000 1.135 260 M CB 0.167 32.359 32.600 -0.680 0.000 1.574 260 M HN 0.188 nan 8.290 nan 0.000 0.452 261 R N 4.521 124.781 120.500 -0.399 0.000 2.275 261 R HA 0.422 4.762 4.340 0.001 0.000 0.326 261 R C -1.380 174.780 176.300 -0.234 0.000 0.973 261 R CA -0.354 55.620 56.100 -0.210 0.000 0.854 261 R CB 0.615 30.866 30.300 -0.082 0.000 1.156 261 R HN 0.574 nan 8.270 nan 0.000 0.487 262 F N 1.710 121.691 119.950 0.052 0.000 2.408 262 F HA 0.420 4.948 4.527 0.001 0.000 0.325 262 F C 1.308 177.183 175.800 0.125 0.000 1.082 262 F CA -0.829 57.253 58.000 0.136 0.000 1.032 262 F CB 0.804 39.909 39.000 0.175 0.000 1.259 262 F HN 0.135 nan 8.300 nan 0.000 0.503 263 M N 0.390 120.194 119.600 0.341 0.000 2.207 263 M HA 0.114 4.595 4.480 0.001 0.000 0.311 263 M C 0.179 176.586 176.300 0.179 0.000 1.127 263 M CA -0.021 55.389 55.300 0.183 0.000 1.181 263 M CB 0.254 32.923 32.600 0.115 0.000 1.409 263 M HN 0.531 nan 8.290 nan 0.000 0.461 264 T N 2.192 116.806 114.554 0.101 0.000 2.871 264 T HA 0.245 4.596 4.350 0.001 0.000 0.296 264 T C 0.265 175.010 174.700 0.075 0.000 0.998 264 T CA -0.413 61.737 62.100 0.083 0.000 1.162 264 T CB 0.210 69.103 68.868 0.043 0.000 0.947 264 T HN 0.676 nan 8.240 nan 0.000 0.536 265 A N 5.864 128.737 122.820 0.087 0.000 2.386 265 A HA 0.525 4.846 4.320 0.001 0.000 0.246 265 A C -1.803 175.801 177.584 0.034 0.000 1.089 265 A CA -1.306 50.774 52.037 0.072 0.000 0.790 265 A CB -0.462 18.595 19.000 0.095 0.000 1.042 265 A HN 0.577 nan 8.150 nan 0.000 0.497 266 P HA 0.283 nan 4.420 nan 0.000 0.270 266 P C -2.433 174.906 177.300 0.064 0.000 1.223 266 P CA -0.922 62.121 63.100 -0.095 0.000 0.785 266 P CB -0.406 30.996 31.700 -0.495 0.000 0.923 267 P HA 0.053 nan 4.420 nan 0.000 0.272 267 P C 0.170 177.589 177.300 0.199 0.000 1.230 267 P CA -0.033 63.135 63.100 0.112 0.000 0.788 267 P CB 0.671 32.418 31.700 0.078 0.000 0.949 268 D N 0.212 120.722 120.400 0.184 0.000 2.158 268 D HA -0.136 4.505 4.640 0.001 0.000 0.197 268 D C 1.803 178.231 176.300 0.212 0.000 0.995 268 D CA 1.575 55.707 54.000 0.219 0.000 0.846 268 D CB -0.827 40.048 40.800 0.124 0.000 0.941 268 D HN 0.388 nan 8.370 nan 0.000 0.456 269 T N 0.014 114.653 114.554 0.143 0.000 2.685 269 T HA -0.262 4.089 4.350 0.001 0.000 0.268 269 T C 1.723 176.478 174.700 0.090 0.000 1.034 269 T CA 1.419 63.579 62.100 0.100 0.000 1.149 269 T CB -0.505 68.408 68.868 0.075 0.000 0.860 269 T HN 0.287 nan 8.240 nan 0.000 0.449 270 Y N 0.427 120.698 120.300 -0.048 0.000 2.165 270 Y HA -0.224 4.327 4.550 0.001 0.000 0.286 270 Y C 1.896 177.645 175.900 -0.251 0.000 1.155 270 Y CA 1.328 59.316 58.100 -0.187 0.000 1.164 270 Y CB -0.535 37.735 38.460 -0.316 0.000 0.978 270 Y HN 0.336 nan 8.280 nan 0.000 0.513 271 Y N 0.476 120.863 120.300 0.145 0.000 2.457 271 Y HA -0.072 4.479 4.550 0.001 0.000 0.292 271 Y C 2.255 178.137 175.900 -0.029 0.000 1.125 271 Y CA 1.384 59.504 58.100 0.033 0.000 1.254 271 Y CB -0.345 38.180 38.460 0.107 0.000 1.012 271 Y HN 0.228 nan 8.280 nan 0.000 0.555 272 E N -0.304 119.959 120.200 0.104 0.000 2.150 272 E HA -0.165 4.186 4.350 0.001 0.000 0.193 272 E C 1.693 178.293 176.600 0.001 0.000 0.985 272 E CA 1.161 57.595 56.400 0.057 0.000 0.814 272 E CB -0.172 29.560 29.700 0.054 0.000 0.752 272 E HN 0.515 nan 8.360 nan 0.000 0.466 273 M N 0.062 119.623 119.600 -0.066 0.000 2.556 273 M HA -0.010 4.471 4.480 0.001 0.000 0.245 273 M C 1.477 177.700 176.300 -0.128 0.000 1.128 273 M CA -0.042 55.201 55.300 -0.095 0.000 1.069 273 M CB 0.289 32.815 32.600 -0.124 0.000 1.469 273 M HN 0.088 nan 8.290 nan 0.000 0.494 274 L N 1.004 122.128 121.223 -0.165 0.000 1.990 274 L HA -0.233 4.108 4.340 0.001 0.000 0.213 274 L C 2.440 179.324 176.870 0.023 0.000 1.072 274 L CA 2.064 56.817 54.840 -0.145 0.000 0.755 274 L CB -0.822 41.142 42.059 -0.159 0.000 0.889 274 L HN 0.265 nan 8.230 nan 0.000 0.432 275 E N -0.873 119.381 120.200 0.090 0.000 2.110 275 E HA -0.126 4.225 4.350 0.001 0.000 0.193 275 E C 2.165 178.787 176.600 0.037 0.000 0.988 275 E CA 1.242 57.697 56.400 0.093 0.000 0.804 275 E CB -0.620 29.106 29.700 0.044 0.000 0.745 275 E HN 0.431 nan 8.360 nan 0.000 0.458 276 G N 0.386 109.191 108.800 0.010 0.000 2.459 276 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 276 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 276 G C 1.668 176.567 174.900 -0.002 0.000 1.183 276 G CA 1.021 46.119 45.100 -0.002 0.000 0.776 276 G HN 0.242 nan 8.290 nan 0.000 0.552 277 R N -0.664 119.828 120.500 -0.014 0.000 2.115 277 R HA 0.233 4.574 4.340 0.001 0.000 0.226 277 R C 0.600 176.907 176.300 0.012 0.000 1.100 277 R CA 0.470 56.561 56.100 -0.014 0.000 0.980 277 R CB -0.066 30.204 30.300 -0.050 0.000 0.875 277 R HN 0.265 nan 8.270 nan 0.000 0.445 278 L N 1.691 122.942 121.223 0.045 0.000 2.594 278 L HA 0.360 4.701 4.340 0.001 0.000 0.245 278 L C -2.460 174.480 176.870 0.117 0.000 1.460 278 L CA -2.205 52.687 54.840 0.086 0.000 0.865 278 L CB 1.478 43.593 42.059 0.095 0.000 1.131 278 L HN -0.225 nan 8.230 nan 0.000 0.506 279 P HA -0.028 nan 4.420 nan 0.000 0.261 279 P C -0.199 177.095 177.300 -0.010 0.000 1.173 279 P CA 0.598 63.705 63.100 0.011 0.000 0.760 279 P CB 0.320 32.022 31.700 0.003 0.000 0.783 280 D N -0.011 120.339 120.400 -0.083 0.000 2.945 280 D HA -0.209 4.432 4.640 0.001 0.000 0.225 280 D C 1.292 177.537 176.300 -0.093 0.000 1.158 280 D CA 1.108 55.044 54.000 -0.108 0.000 0.805 280 D CB -1.877 38.895 40.800 -0.046 0.000 1.098 280 D HN 0.736 nan 8.370 nan 0.000 0.426 281 H N -0.718 118.352 119.070 -0.000 0.000 2.319 281 H HA -0.061 4.496 4.556 0.001 0.000 0.299 281 H C 1.981 177.311 175.328 0.005 0.000 1.092 281 H CA 2.001 58.052 56.048 0.004 0.000 1.302 281 H CB -0.321 29.444 29.762 0.005 0.000 1.373 281 H HN 0.456 nan 8.280 nan 0.000 0.497 282 G N 0.773 109.462 108.800 -0.184 0.000 2.195 282 G HA2 -0.242 3.719 3.960 0.001 0.000 0.246 282 G HA3 -0.242 3.719 3.960 0.001 0.000 0.246 282 G C -0.042 174.923 174.900 0.108 0.000 0.984 282 G CA 0.264 45.342 45.100 -0.037 0.000 0.633 282 G HN 0.502 nan 8.290 nan 0.000 0.525 283 E N 1.676 122.113 120.200 0.394 0.000 2.354 283 E HA 0.345 4.696 4.350 0.001 0.000 0.269 283 E C -2.146 174.574 176.600 0.199 0.000 1.036 283 E CA -1.732 54.816 56.400 0.248 0.000 0.876 283 E CB 0.985 30.783 29.700 0.163 0.000 1.009 283 E HN 0.250 nan 8.360 nan 0.000 0.416 284 P HA 0.013 nan 4.420 nan 0.000 0.266 284 P C 0.918 178.238 177.300 0.033 0.000 1.419 284 P CA 0.084 63.210 63.100 0.044 0.000 1.112 284 P CB 0.189 31.889 31.700 0.001 0.000 1.438 285 V N 3.352 123.315 119.914 0.082 0.000 2.469 285 V HA -0.271 3.850 4.120 0.001 0.000 0.251 285 V C 2.403 178.458 176.094 -0.065 0.000 1.064 285 V CA 2.373 64.706 62.300 0.055 0.000 1.066 285 V CB -1.028 30.871 31.823 0.127 0.000 0.667 285 V HN 0.494 nan 8.190 nan 0.000 0.461 286 D N -0.026 120.335 120.400 -0.065 0.000 2.117 286 D HA -0.294 4.347 4.640 0.001 0.000 0.197 286 D C 1.950 178.149 176.300 -0.168 0.000 0.987 286 D CA 1.569 55.502 54.000 -0.112 0.000 0.829 286 D CB -0.277 40.479 40.800 -0.074 0.000 0.961 286 D HN 0.522 nan 8.370 nan 0.000 0.460 287 Q N 0.030 119.742 119.800 -0.145 0.000 2.172 287 Q HA 0.039 4.379 4.340 0.001 0.000 0.200 287 Q C 2.684 178.520 176.000 -0.273 0.000 0.964 287 Q CA 0.546 56.234 55.803 -0.192 0.000 0.855 287 Q CB 0.148 28.801 28.738 -0.141 0.000 0.918 287 Q HN 0.384 nan 8.270 nan 0.000 0.444 288 L N 0.078 121.169 121.223 -0.220 0.000 2.044 288 L HA -0.170 4.171 4.340 0.001 0.000 0.205 288 L C 2.593 179.229 176.870 -0.390 0.000 1.075 288 L CA 1.268 55.981 54.840 -0.213 0.000 0.747 288 L CB -0.650 41.401 42.059 -0.013 0.000 0.903 288 L HN 0.302 nan 8.230 nan 0.000 0.435 289 Q N 0.566 119.962 119.800 -0.673 0.000 2.135 289 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 289 Q C 2.172 177.827 176.000 -0.575 0.000 0.981 289 Q CA 1.823 56.934 55.803 -1.153 0.000 0.856 289 Q CB -0.036 28.033 28.738 -1.114 0.000 0.902 289 Q HN 0.492 nan 8.270 nan 0.000 0.425 290 A N 0.270 122.841 122.820 -0.416 0.000 2.066 290 A HA -0.067 4.254 4.320 0.001 0.000 0.218 290 A C 1.791 179.132 177.584 -0.405 0.000 1.157 290 A CA 0.985 52.828 52.037 -0.323 0.000 0.670 290 A CB -0.092 18.745 19.000 -0.272 0.000 0.804 290 A HN 0.315 nan 8.150 nan 0.000 0.453 291 R N -1.962 118.182 120.500 -0.594 0.000 2.365 291 R HA 0.247 4.587 4.340 0.001 0.000 0.223 291 R C 1.037 177.048 176.300 -0.481 0.000 0.899 291 R CA 0.517 56.033 56.100 -0.973 0.000 1.059 291 R CB 0.299 29.643 30.300 -1.594 0.000 1.086 291 R HN 0.592 nan 8.270 nan 0.000 0.522 292 G N 1.897 110.548 108.800 -0.249 0.000 2.198 292 G HA2 -0.273 3.688 3.960 0.001 0.000 0.257 292 G HA3 -0.273 3.688 3.960 0.001 0.000 0.257 292 G C 0.084 175.003 174.900 0.032 0.000 1.042 292 G CA -0.067 45.028 45.100 -0.008 0.000 0.791 292 G HN 0.216 nan 8.290 nan 0.000 0.502 293 I N 0.251 120.807 120.570 -0.023 0.000 2.519 293 I HA 0.359 4.530 4.170 0.001 0.000 0.287 293 I C 1.028 177.242 176.117 0.161 0.000 1.047 293 I CA -0.623 60.693 61.300 0.026 0.000 1.381 293 I CB 0.944 38.906 38.000 -0.064 0.000 1.417 293 I HN -0.003 nan 8.210 nan 0.000 0.540 294 L N 6.566 127.861 121.223 0.120 0.000 2.307 294 L HA 0.477 4.818 4.340 0.001 0.000 0.282 294 L C -0.635 176.330 176.870 0.159 0.000 1.051 294 L CA -0.625 54.306 54.840 0.151 0.000 0.804 294 L CB 1.423 43.561 42.059 0.131 0.000 1.197 294 L HN 0.395 nan 8.230 nan 0.000 0.431 295 L N 3.064 124.399 121.223 0.186 0.000 2.385 295 L HA 0.701 5.041 4.340 0.001 0.000 0.273 295 L C -1.048 175.847 176.870 0.041 0.000 0.990 295 L CA 0.233 55.110 54.840 0.061 0.000 0.821 295 L CB 1.652 43.681 42.059 -0.050 0.000 1.279 295 L HN 0.550 nan 8.230 nan 0.000 0.412 296 D N 2.071 122.494 120.400 0.038 0.000 2.759 296 D HA 0.830 5.470 4.640 0.001 0.000 0.321 296 D C -0.239 176.087 176.300 0.043 0.000 1.267 296 D CA 0.716 54.744 54.000 0.046 0.000 0.933 296 D CB 2.171 43.026 40.800 0.092 0.000 1.431 296 D HN 0.855 nan 8.370 nan 0.000 0.504 297 G N -0.097 108.737 108.800 0.057 0.000 2.217 297 G HA2 0.394 4.355 3.960 0.001 0.000 0.173 297 G HA3 0.394 4.355 3.960 0.001 0.000 0.173 297 G C -1.256 173.675 174.900 0.053 0.000 1.324 297 G CA 0.330 45.463 45.100 0.055 0.000 1.225 297 G HN 1.265 nan 8.290 nan 0.000 0.494 298 S N -1.621 114.106 115.700 0.045 0.000 2.618 298 S HA 0.829 5.299 4.470 0.001 0.000 0.277 298 S C -0.807 173.817 174.600 0.040 0.000 1.138 298 S CA 0.144 58.369 58.200 0.042 0.000 0.844 298 S CB 2.083 65.306 63.200 0.039 0.000 1.127 298 S HN 1.458 nan 8.310 nan 0.000 0.474 299 S N 0.901 116.622 115.700 0.036 0.000 2.389 299 S HA 0.433 4.904 4.470 0.001 0.000 0.201 299 S C -1.142 173.472 174.600 0.023 0.000 1.422 299 S CA -0.516 57.704 58.200 0.032 0.000 1.216 299 S CB 0.778 64.000 63.200 0.037 0.000 1.130 299 S HN 0.634 nan 8.310 nan 0.000 0.465 300 V N 4.578 124.505 119.914 0.020 0.000 2.328 300 V HA 0.285 4.405 4.120 0.001 0.000 0.278 300 V C 0.428 176.529 176.094 0.012 0.000 1.021 300 V CA -0.900 61.410 62.300 0.016 0.000 0.838 300 V CB 0.747 32.579 31.823 0.016 0.000 0.999 300 V HN 0.967 nan 8.190 nan 0.000 0.447 301 E N 4.221 124.427 120.200 0.009 0.000 2.012 301 E HA -0.313 4.038 4.350 0.001 0.000 0.171 301 E C 1.032 177.636 176.600 0.006 0.000 1.512 301 E CA 0.721 57.125 56.400 0.006 0.000 0.577 301 E CB -1.558 28.145 29.700 0.005 0.000 1.034 301 E HN 1.403 nan 8.360 nan 0.000 0.293 302 G N 2.135 110.939 108.800 0.006 0.000 2.417 302 G HA2 -0.403 3.558 3.960 0.001 0.000 0.233 302 G HA3 -0.403 3.558 3.960 0.001 0.000 0.233 302 G C 0.119 175.024 174.900 0.009 0.000 1.103 302 G CA 0.339 45.442 45.100 0.005 0.000 0.647 302 G HN 0.716 nan 8.290 nan 0.000 0.512 303 D N 2.070 122.476 120.400 0.011 0.000 2.359 303 D HA 0.429 5.070 4.640 0.001 0.000 0.250 303 D C 0.702 177.013 176.300 0.018 0.000 1.264 303 D CA 0.012 54.020 54.000 0.013 0.000 0.911 303 D CB -0.037 40.770 40.800 0.012 0.000 1.056 303 D HN 0.682 nan 8.370 nan 0.000 0.499 304 K N 2.818 123.231 120.400 0.021 0.000 2.263 304 K HA 0.472 4.793 4.320 0.001 0.000 0.272 304 K C -0.462 176.154 176.600 0.028 0.000 1.033 304 K CA -0.808 55.497 56.287 0.030 0.000 0.884 304 K CB 1.392 33.916 32.500 0.039 0.000 1.107 304 K HN 0.151 nan 8.250 nan 0.000 0.460 305 R N 4.438 124.955 120.500 0.029 0.000 2.320 305 R HA 0.386 4.726 4.340 0.001 0.000 0.319 305 R C -0.654 175.663 176.300 0.027 0.000 0.969 305 R CA -0.575 55.539 56.100 0.023 0.000 0.857 305 R CB 1.009 31.320 30.300 0.018 0.000 1.160 305 R HN 0.543 nan 8.270 nan 0.000 0.491 306 L N 2.851 124.089 121.223 0.025 0.000 2.313 306 L HA 0.636 4.977 4.340 0.001 0.000 0.268 306 L C -0.813 176.068 176.870 0.018 0.000 1.010 306 L CA -1.361 53.495 54.840 0.027 0.000 0.814 306 L CB 1.391 43.470 42.059 0.033 0.000 1.304 306 L HN 0.302 nan 8.230 nan 0.000 0.441 307 L N 1.967 123.203 121.223 0.023 0.000 2.406 307 L HA 0.536 4.877 4.340 0.001 0.000 0.272 307 L C -1.317 175.574 176.870 0.035 0.000 0.980 307 L CA -0.137 54.716 54.840 0.023 0.000 0.831 307 L CB 1.697 43.774 42.059 0.030 0.000 1.253 307 L HN 0.316 nan 8.230 nan 0.000 0.406 308 L N 4.817 126.060 121.223 0.034 0.000 2.305 308 L HA 0.620 4.961 4.340 0.001 0.000 0.284 308 L C -0.358 176.534 176.870 0.036 0.000 1.013 308 L CA 0.042 54.906 54.840 0.039 0.000 0.819 308 L CB 1.668 43.746 42.059 0.032 0.000 1.227 308 L HN 0.582 nan 8.230 nan 0.000 0.417 309 Q N 3.345 123.164 119.800 0.031 0.000 2.394 309 Q HA 0.744 5.085 4.340 0.001 0.000 0.273 309 Q C -1.373 174.573 176.000 -0.090 0.000 1.089 309 Q CA -0.651 55.117 55.803 -0.059 0.000 0.812 309 Q CB 3.532 32.240 28.738 -0.049 0.000 1.353 309 Q HN 0.526 nan 8.270 nan 0.000 0.438 310 I N 1.438 121.885 120.570 -0.205 0.000 2.722 310 I HA 0.496 4.666 4.170 0.001 0.000 0.295 310 I C -1.742 174.256 176.117 -0.199 0.000 1.161 310 I CA -0.784 60.495 61.300 -0.036 0.000 1.032 310 I CB 1.551 39.677 38.000 0.211 0.000 1.244 310 I HN 0.537 nan 8.210 nan 0.000 0.421 311 F N 4.312 124.459 119.950 0.329 0.000 2.508 311 F HA 0.480 5.007 4.527 0.001 0.000 0.325 311 F C 0.572 176.609 175.800 0.395 0.000 1.090 311 F CA -0.591 57.572 58.000 0.273 0.000 0.945 311 F CB 2.053 41.077 39.000 0.040 0.000 1.156 311 F HN 0.392 nan 8.300 nan 0.000 0.463 312 S N 0.859 116.879 115.700 0.532 0.000 2.617 312 S HA 0.346 4.817 4.470 0.001 0.000 0.269 312 S C -0.247 174.498 174.600 0.242 0.000 1.292 312 S CA -0.971 57.448 58.200 0.366 0.000 1.010 312 S CB 0.672 64.127 63.200 0.424 0.000 0.944 312 S HN 0.687 nan 8.310 nan 0.000 0.536 313 E N 0.976 121.262 120.200 0.142 0.000 2.435 313 E HA 0.265 4.616 4.350 0.001 0.000 0.256 313 E C -0.069 176.612 176.600 0.136 0.000 1.245 313 E CA -0.592 55.855 56.400 0.077 0.000 0.989 313 E CB -0.310 29.423 29.700 0.055 0.000 0.983 313 E HN 0.722 nan 8.360 nan 0.000 0.480 314 T N -0.476 114.139 114.554 0.101 0.000 2.888 314 T HA 0.149 4.500 4.350 0.001 0.000 0.301 314 T C 0.706 175.508 174.700 0.169 0.000 1.001 314 T CA -0.340 61.868 62.100 0.181 0.000 1.147 314 T CB 0.250 69.209 68.868 0.151 0.000 0.931 314 T HN 0.518 nan 8.240 nan 0.000 0.541 315 L N 1.390 122.747 121.223 0.222 0.000 2.803 315 L HA 0.371 4.712 4.340 0.001 0.000 0.246 315 L C 0.682 177.659 176.870 0.177 0.000 1.100 315 L CA 0.063 55.026 54.840 0.205 0.000 0.919 315 L CB 0.271 42.521 42.059 0.318 0.000 1.285 315 L HN 0.595 nan 8.230 nan 0.000 0.522 316 M N 0.404 120.128 119.600 0.207 0.000 2.007 316 M HA 0.422 4.903 4.480 0.001 0.000 0.285 316 M C 0.639 177.038 176.300 0.165 0.000 0.893 316 M CA -0.246 55.161 55.300 0.178 0.000 0.925 316 M CB 1.667 34.419 32.600 0.253 0.000 1.568 316 M HN 0.154 nan 8.290 nan 0.000 0.414 317 G N 3.956 112.821 108.800 0.109 0.000 2.611 317 G HA2 -0.241 3.720 3.960 0.001 0.000 0.301 317 G HA3 -0.241 3.720 3.960 0.001 0.000 0.301 317 G C -2.116 172.852 174.900 0.114 0.000 1.233 317 G CA -0.040 45.112 45.100 0.087 0.000 0.993 317 G HN 0.505 nan 8.290 nan 0.000 0.553 318 P HA 0.343 nan 4.420 nan 0.000 0.261 318 P C 0.220 177.724 177.300 0.340 0.000 1.352 318 P CA 0.099 63.299 63.100 0.166 0.000 0.891 318 P CB 0.233 31.926 31.700 -0.011 0.000 1.383 319 V N 2.090 122.156 119.914 0.253 0.000 2.546 319 V HA 0.337 4.458 4.120 0.001 0.000 0.284 319 V C 0.327 176.414 176.094 -0.011 0.000 1.050 319 V CA -0.333 62.024 62.300 0.096 0.000 0.981 319 V CB 0.076 31.911 31.823 0.019 0.000 0.990 319 V HN 0.047 nan 8.190 nan 0.000 0.474 320 F N 2.645 122.434 119.950 -0.268 0.000 2.631 320 F HA 0.916 5.444 4.527 0.001 0.000 0.328 320 F C -1.157 174.302 175.800 -0.568 0.000 1.067 320 F CA -1.767 56.079 58.000 -0.258 0.000 0.969 320 F CB 1.253 40.229 39.000 -0.041 0.000 1.332 320 F HN 0.249 nan 8.300 nan 0.000 0.490 321 F N -0.010 120.087 119.950 0.244 0.000 2.579 321 F HA 0.575 5.103 4.527 0.001 0.000 0.324 321 F C -0.368 175.300 175.800 -0.221 0.000 1.058 321 F CA -0.864 57.104 58.000 -0.053 0.000 0.944 321 F CB 2.119 41.126 39.000 0.011 0.000 1.245 321 F HN 0.689 nan 8.300 nan 0.000 0.477 322 E N 1.324 121.264 120.200 -0.433 0.000 2.272 322 E HA 0.545 4.895 4.350 0.001 0.000 0.269 322 E C -2.065 174.007 176.600 -0.879 0.000 0.877 322 E CA -0.637 55.386 56.400 -0.629 0.000 0.755 322 E CB 1.447 30.908 29.700 -0.397 0.000 1.192 322 E HN 0.423 nan 8.360 nan 0.000 0.422 323 F N 4.678 124.640 119.950 0.020 0.000 2.427 323 F HA 0.517 5.045 4.527 0.001 0.000 0.348 323 F C -0.047 175.764 175.800 0.018 0.000 1.125 323 F CA -0.770 57.300 58.000 0.116 0.000 0.989 323 F CB 1.256 40.388 39.000 0.220 0.000 1.165 323 F HN 0.346 nan 8.300 nan 0.000 0.442 324 I N 3.008 123.664 120.570 0.144 0.000 2.608 324 I HA 0.463 4.634 4.170 0.001 0.000 0.295 324 I C -1.520 174.654 176.117 0.095 0.000 1.049 324 I CA -0.541 60.806 61.300 0.079 0.000 1.063 324 I CB 2.181 40.217 38.000 0.060 0.000 1.248 324 I HN 0.682 nan 8.210 nan 0.000 0.424 325 Q N 7.031 126.871 119.800 0.068 0.000 2.310 325 Q HA 0.497 4.837 4.340 0.001 0.000 0.270 325 Q C -1.528 174.492 176.000 0.032 0.000 1.025 325 Q CA -0.836 55.000 55.803 0.056 0.000 0.772 325 Q CB 1.747 30.518 28.738 0.054 0.000 1.253 325 Q HN 0.662 nan 8.270 nan 0.000 0.450 326 R N 2.931 123.444 120.500 0.022 0.000 2.346 326 R HA 0.389 4.730 4.340 0.001 0.000 0.311 326 R C -0.560 175.745 176.300 0.008 0.000 0.983 326 R CA -0.465 55.636 56.100 0.002 0.000 0.880 326 R CB 1.296 31.584 30.300 -0.018 0.000 1.100 326 R HN 0.353 nan 8.270 nan 0.000 0.453 327 K N 1.688 122.093 120.400 0.008 0.000 2.800 327 K HA 0.204 4.525 4.320 0.001 0.000 0.185 327 K C 0.160 176.766 176.600 0.010 0.000 1.082 327 K CA -0.060 56.234 56.287 0.013 0.000 0.978 327 K CB 1.418 33.931 32.500 0.021 0.000 1.364 327 K HN 0.990 nan 8.250 nan 0.000 0.592 328 G N 1.028 109.830 108.800 0.003 0.000 2.195 328 G HA2 -0.226 3.735 3.960 0.001 0.000 0.246 328 G HA3 -0.226 3.735 3.960 0.001 0.000 0.246 328 G C -0.254 174.643 174.900 -0.005 0.000 0.984 328 G CA 0.029 45.130 45.100 0.002 0.000 0.633 328 G HN 0.524 nan 8.290 nan 0.000 0.525 329 D N 0.480 120.872 120.400 -0.013 0.000 2.303 329 D HA 0.518 5.159 4.640 0.001 0.000 0.236 329 D C 0.006 176.265 176.300 -0.068 0.000 1.068 329 D CA -0.560 53.424 54.000 -0.027 0.000 0.830 329 D CB 1.049 41.840 40.800 -0.014 0.000 1.109 329 D HN 0.006 nan 8.370 nan 0.000 0.496 330 D N 2.197 122.551 120.400 -0.078 0.000 2.349 330 D HA 0.177 4.818 4.640 0.001 0.000 0.214 330 D C 0.892 177.065 176.300 -0.212 0.000 1.063 330 D CA 0.031 53.959 54.000 -0.120 0.000 0.847 330 D CB 0.884 41.638 40.800 -0.075 0.000 0.933 330 D HN 0.491 nan 8.370 nan 0.000 0.513 331 G N -0.661 108.016 108.800 -0.206 0.000 3.008 331 G HA2 0.546 4.507 3.960 0.001 0.000 0.181 331 G HA3 0.546 4.507 3.960 0.001 0.000 0.181 331 G C -0.742 173.871 174.900 -0.477 0.000 1.309 331 G CA -0.470 44.483 45.100 -0.245 0.000 1.009 331 G HN -0.041 nan 8.290 nan 0.000 0.584 332 F N -1.012 118.998 119.950 0.099 0.000 2.575 332 F HA 0.681 5.209 4.527 0.001 0.000 0.330 332 F C 0.724 176.641 175.800 0.195 0.000 1.056 332 F CA -0.519 57.536 58.000 0.091 0.000 0.964 332 F CB 2.382 41.411 39.000 0.047 0.000 1.258 332 F HN 0.585 nan 8.300 nan 0.000 0.484 333 G N 0.114 109.090 108.800 0.293 0.000 2.513 333 G HA2 0.340 4.301 3.960 0.001 0.000 0.317 333 G HA3 0.340 4.301 3.960 0.001 0.000 0.317 333 G C -0.102 174.926 174.900 0.214 0.000 1.277 333 G CA -0.375 44.877 45.100 0.254 0.000 0.955 333 G HN 0.760 nan 8.290 nan 0.000 0.484 334 E N 1.445 121.832 120.200 0.311 0.000 2.216 334 E HA -0.037 4.314 4.350 0.001 0.000 0.192 334 E C 2.213 178.908 176.600 0.158 0.000 0.988 334 E CA 1.043 57.603 56.400 0.266 0.000 0.834 334 E CB -0.065 29.849 29.700 0.357 0.000 0.772 334 E HN 0.597 nan 8.360 nan 0.000 0.479 335 G N 0.846 109.735 108.800 0.149 0.000 2.394 335 G HA2 -0.239 3.721 3.960 0.001 0.000 0.214 335 G HA3 -0.239 3.721 3.960 0.001 0.000 0.214 335 G C 1.427 176.429 174.900 0.170 0.000 1.176 335 G CA 0.557 45.738 45.100 0.135 0.000 0.786 335 G HN 0.181 nan 8.290 nan 0.000 0.533 336 N N 0.191 118.996 118.700 0.176 0.000 2.104 336 N HA -0.098 4.643 4.740 0.001 0.000 0.190 336 N C 1.733 177.358 175.510 0.192 0.000 1.024 336 N CA 0.591 53.754 53.050 0.188 0.000 0.853 336 N CB -0.475 38.125 38.487 0.190 0.000 1.008 336 N HN 0.220 nan 8.380 nan 0.000 0.424 337 F N 2.066 121.999 119.950 -0.028 0.000 2.102 337 F HA -0.078 4.450 4.527 0.001 0.000 0.298 337 F C 2.150 177.914 175.800 -0.060 0.000 1.105 337 F CA 1.240 59.166 58.000 -0.124 0.000 1.239 337 F CB -0.333 38.450 39.000 -0.362 0.000 0.991 337 F HN -0.054 nan 8.300 nan 0.000 0.474 338 K N 0.251 120.750 120.400 0.165 0.000 2.057 338 K HA -0.135 4.186 4.320 0.001 0.000 0.207 338 K C 2.187 178.864 176.600 0.128 0.000 1.049 338 K CA 1.237 57.572 56.287 0.079 0.000 0.931 338 K CB -0.527 31.992 32.500 0.032 0.000 0.714 338 K HN 0.279 nan 8.250 nan 0.000 0.440 339 A N 1.378 124.261 122.820 0.105 0.000 1.902 339 A HA -0.168 4.153 4.320 0.001 0.000 0.217 339 A C 2.129 179.715 177.584 0.003 0.000 1.181 339 A CA 1.305 53.359 52.037 0.028 0.000 0.623 339 A CB -0.583 18.392 19.000 -0.043 0.000 0.818 339 A HN 0.331 nan 8.150 nan 0.000 0.443 340 L N -1.515 119.714 121.223 0.011 0.000 2.012 340 L HA -0.125 4.216 4.340 0.001 0.000 0.210 340 L C 2.192 178.999 176.870 -0.105 0.000 1.073 340 L CA 2.375 57.126 54.840 -0.148 0.000 0.748 340 L CB -0.762 41.073 42.059 -0.373 0.000 0.891 340 L HN 0.408 nan 8.230 nan 0.000 0.431 341 F N 0.471 120.374 119.950 -0.079 0.000 2.134 341 F HA -0.188 4.340 4.527 0.001 0.000 0.299 341 F C 2.346 178.101 175.800 -0.075 0.000 1.097 341 F CA 1.973 59.933 58.000 -0.067 0.000 1.264 341 F CB -0.124 38.838 39.000 -0.062 0.000 1.001 341 F HN 0.230 nan 8.300 nan 0.000 0.479 342 E N -0.840 119.437 120.200 0.128 0.000 2.072 342 E HA -0.206 4.145 4.350 0.001 0.000 0.191 342 E C 2.366 178.925 176.600 -0.069 0.000 0.985 342 E CA 1.197 57.624 56.400 0.045 0.000 0.801 342 E CB -0.330 29.406 29.700 0.060 0.000 0.750 342 E HN 0.363 nan 8.360 nan 0.000 0.452 343 S N 0.812 116.456 115.700 -0.092 0.000 2.359 343 S HA -0.163 4.308 4.470 0.001 0.000 0.224 343 S C 2.011 176.515 174.600 -0.160 0.000 1.035 343 S CA 1.054 59.187 58.200 -0.111 0.000 1.018 343 S CB -0.225 62.907 63.200 -0.112 0.000 0.876 343 S HN 0.193 nan 8.310 nan 0.000 0.448 344 I N 1.183 121.603 120.570 -0.251 0.000 2.315 344 I HA -0.108 4.063 4.170 0.001 0.000 0.248 344 I C 2.712 178.672 176.117 -0.261 0.000 1.117 344 I CA 1.488 62.615 61.300 -0.287 0.000 1.404 344 I CB -0.439 37.337 38.000 -0.373 0.000 1.071 344 I HN 0.492 nan 8.210 nan 0.000 0.419 345 E N 1.493 121.499 120.200 -0.323 0.000 2.051 345 E HA -0.234 4.117 4.350 0.001 0.000 0.192 345 E C 2.386 178.942 176.600 -0.074 0.000 0.991 345 E CA 1.183 57.450 56.400 -0.220 0.000 0.799 345 E CB 0.074 29.651 29.700 -0.205 0.000 0.748 345 E HN 0.377 nan 8.360 nan 0.000 0.449 346 R N 0.291 120.757 120.500 -0.057 0.000 2.096 346 R HA -0.157 4.183 4.340 0.001 0.000 0.235 346 R C 2.120 178.408 176.300 -0.020 0.000 1.127 346 R CA 1.610 57.704 56.100 -0.011 0.000 0.968 346 R CB -0.337 29.956 30.300 -0.011 0.000 0.861 346 R HN 0.250 nan 8.270 nan 0.000 0.440 347 D N 0.440 120.810 120.400 -0.051 0.000 2.178 347 D HA -0.154 4.487 4.640 0.001 0.000 0.201 347 D C 1.904 178.182 176.300 -0.038 0.000 0.980 347 D CA 1.157 55.129 54.000 -0.046 0.000 0.842 347 D CB 0.201 40.960 40.800 -0.068 0.000 0.948 347 D HN 0.209 nan 8.370 nan 0.000 0.472 348 Q N -0.377 119.395 119.800 -0.048 0.000 2.050 348 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 348 Q C 2.397 178.387 176.000 -0.016 0.000 0.980 348 Q CA 1.286 57.069 55.803 -0.034 0.000 0.840 348 Q CB -0.021 28.692 28.738 -0.041 0.000 0.898 348 Q HN 0.277 nan 8.270 nan 0.000 0.424 349 V N 0.884 120.798 119.914 0.001 0.000 2.343 349 V HA -0.259 3.862 4.120 0.001 0.000 0.247 349 V C 2.284 178.378 176.094 0.001 0.000 1.051 349 V CA 1.707 64.012 62.300 0.008 0.000 1.036 349 V CB -0.589 31.267 31.823 0.056 0.000 0.654 349 V HN 0.294 nan 8.190 nan 0.000 0.451 350 R N -0.215 120.286 120.500 0.002 0.000 2.081 350 R HA -0.110 4.231 4.340 0.001 0.000 0.235 350 R C 2.513 178.811 176.300 -0.004 0.000 1.131 350 R CA 1.499 57.600 56.100 0.001 0.000 0.960 350 R CB -0.166 30.134 30.300 -0.000 0.000 0.856 350 R HN 0.431 nan 8.270 nan 0.000 0.436 351 R N -1.292 119.203 120.500 -0.009 0.000 2.276 351 R HA 0.006 4.347 4.340 0.001 0.000 0.203 351 R C 1.067 177.361 176.300 -0.011 0.000 1.017 351 R CA 0.716 56.811 56.100 -0.009 0.000 1.010 351 R CB 0.386 30.679 30.300 -0.011 0.000 0.900 351 R HN 0.506 nan 8.270 nan 0.000 0.469 352 G N 0.345 109.136 108.800 -0.015 0.000 2.175 352 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 352 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 352 G C 0.756 175.643 174.900 -0.023 0.000 0.982 352 G CA 0.383 45.472 45.100 -0.019 0.000 0.641 352 G HN 0.288 nan 8.290 nan 0.000 0.527 353 V N -2.204 117.698 119.914 -0.020 0.000 3.306 353 V HA 0.659 4.779 4.120 0.001 0.000 0.264 353 V C 0.867 176.946 176.094 -0.025 0.000 1.149 353 V CA 1.163 63.453 62.300 -0.018 0.000 1.143 353 V CB 0.342 32.159 31.823 -0.009 0.000 0.767 353 V HN 0.789 nan 8.190 nan 0.000 0.476 354 L N 1.122 122.322 121.223 -0.038 0.000 2.349 354 L HA 0.883 5.224 4.340 0.001 0.000 0.278 354 L C 0.596 177.389 176.870 -0.129 0.000 0.996 354 L CA 0.477 55.282 54.840 -0.059 0.000 0.825 354 L CB 0.971 43.014 42.059 -0.027 0.000 1.243 354 L HN 0.433 nan 8.230 nan 0.000 0.412 355 A N 3.364 126.093 122.820 -0.153 0.000 5.172 355 A HA -0.065 4.255 4.320 0.001 0.000 0.351 355 A C 0.882 178.371 177.584 -0.159 0.000 1.659 355 A CA 3.047 54.961 52.037 -0.206 0.000 0.696 355 A CB -2.374 16.377 19.000 -0.415 0.000 1.492 355 A HN 2.272 nan 8.150 nan 0.000 0.407 356 T N 0.000 114.441 114.554 -0.189 0.000 3.816 356 T HA 0.000 4.351 4.350 0.001 0.000 0.228 356 T CA 0.000 nan 62.100 nan 0.000 1.349 356 T CB 0.000 nan 68.868 nan 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658