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 2q8e_1_A DATA FIRST_RESID 3 DATA SEQUENCE SESETLNPSA RIMTFYPTME EFRNFSRYIA YIESQGAHRA GLAKVVPPKE DATA SEQUENCE WKPRASYDDI DDLVIPAPIQ QLVTGQSGLF TQYNIQKKAM TVREFRKIAN DATA SEQUENCE SDKYCTPRYS EFEELERKYW KNLTFNPPIY GADVNGTLYE KHVDEWNIGR DATA SEQUENCE LRTILDLVEK ESGITIEGVN TPYLYFGMWK TSFAWHTEDM DLYSINYLHF DATA SEQUENCE GEPKSWYSVP PEHGKRLERL AKGFFPGSAQ SCEAFLRHKM TLISPLMLKK DATA SEQUENCE YGIPFDKVTQ EAGEFMITFP YGYHAGFNHG FNCAESTNFA TRRWIEYGKQ DATA SEQUENCE AVLCSCRKDM VKISMDVFVR KFQPERYKLW KAGKDNTVID HTLP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 4 E N 2.112 122.314 120.200 0.003 0.000 2.085 4 E HA -0.141 4.209 4.350 0.000 0.000 0.194 4 E C 2.165 178.769 176.600 0.006 0.000 0.994 4 E CA 2.532 58.934 56.400 0.004 0.000 0.801 4 E CB -1.408 28.294 29.700 0.004 0.000 0.743 4 E HN 1.574 nan 8.360 nan 0.000 0.453 5 S N 0.344 116.051 115.700 0.012 0.000 2.399 5 S HA -0.158 4.312 4.470 0.000 0.000 0.231 5 S C 1.968 176.572 174.600 0.007 0.000 1.022 5 S CA 1.438 59.652 58.200 0.023 0.000 0.983 5 S CB -0.078 63.149 63.200 0.046 0.000 0.803 5 S HN 0.679 nan 8.310 nan 0.000 0.480 6 E N 0.979 121.181 120.200 0.002 0.000 2.274 6 E HA -0.026 4.324 4.350 0.000 0.000 0.194 6 E C 1.690 178.285 176.600 -0.008 0.000 0.996 6 E CA 1.358 57.755 56.400 -0.005 0.000 0.840 6 E CB -0.200 29.499 29.700 -0.001 0.000 0.772 6 E HN 0.761 nan 8.360 nan 0.000 0.491 7 T N 0.156 114.707 114.554 -0.005 0.000 3.067 7 T HA 0.077 4.427 4.350 0.000 0.000 0.261 7 T C 0.740 175.434 174.700 -0.010 0.000 1.110 7 T CA 0.276 62.373 62.100 -0.005 0.000 1.113 7 T CB 0.134 69.001 68.868 -0.001 0.000 0.917 7 T HN -0.023 nan 8.240 nan 0.000 0.499 8 L N 2.661 123.875 121.223 -0.015 0.000 2.276 8 L HA 0.368 4.708 4.340 0.000 0.000 0.286 8 L C 0.375 177.220 176.870 -0.041 0.000 1.061 8 L CA -0.598 54.230 54.840 -0.021 0.000 0.807 8 L CB 0.345 42.395 42.059 -0.014 0.000 1.177 8 L HN 0.111 nan 8.230 nan 0.000 0.429 9 N N 2.936 121.613 118.700 -0.037 0.000 2.667 9 N HA -0.142 4.598 4.740 0.000 0.000 0.263 9 N C -1.988 173.496 175.510 -0.044 0.000 1.038 9 N CA 0.146 53.168 53.050 -0.047 0.000 0.749 9 N CB -0.222 38.222 38.487 -0.071 0.000 0.892 9 N HN 0.332 nan 8.380 nan 0.000 0.546 10 P HA -0.066 nan 4.420 nan 0.000 0.219 10 P C 1.202 178.500 177.300 -0.004 0.000 1.150 10 P CA 1.458 64.550 63.100 -0.014 0.000 0.814 10 P CB -0.114 31.582 31.700 -0.007 0.000 0.787 11 S N -0.680 115.015 115.700 -0.009 0.000 2.607 11 S HA 0.265 4.735 4.470 0.000 0.000 0.224 11 S C 1.256 175.855 174.600 -0.001 0.000 0.969 11 S CA 0.310 58.507 58.200 -0.006 0.000 0.927 11 S CB -1.247 61.943 63.200 -0.017 0.000 0.772 11 S HN 0.235 nan 8.310 nan 0.000 0.533 12 A N 0.211 123.024 122.820 -0.011 0.000 2.745 12 A HA -0.211 4.109 4.320 0.000 0.000 0.296 12 A C 0.394 177.978 177.584 -0.001 0.000 1.500 12 A CA 0.968 52.997 52.037 -0.013 0.000 0.766 12 A CB -2.133 16.886 19.000 0.032 0.000 1.030 12 A HN 0.589 nan 8.150 nan 0.000 0.489 13 R N -0.424 120.067 120.500 -0.014 0.000 2.357 13 R HA 0.642 4.982 4.340 0.000 0.000 0.296 13 R C 0.401 176.701 176.300 0.000 0.000 1.052 13 R CA -0.695 55.400 56.100 -0.009 0.000 0.988 13 R CB 0.276 30.562 30.300 -0.023 0.000 1.025 13 R HN 0.508 nan 8.270 nan 0.000 0.469 14 I N 5.249 125.832 120.570 0.022 0.000 2.742 14 I HA -0.078 4.092 4.170 0.000 0.000 0.287 14 I C 0.466 176.582 176.117 -0.003 0.000 1.186 14 I CA 1.083 62.405 61.300 0.037 0.000 1.417 14 I CB 0.255 38.282 38.000 0.044 0.000 1.377 14 I HN 0.414 nan 8.210 nan 0.000 0.556 15 M N 5.464 125.069 119.600 0.008 0.000 2.472 15 M HA 0.376 4.856 4.480 0.000 0.000 0.331 15 M C -0.257 175.935 176.300 -0.180 0.000 1.170 15 M CA -0.386 54.831 55.300 -0.139 0.000 1.009 15 M CB 1.932 34.416 32.600 -0.194 0.000 1.672 15 M HN 0.448 nan 8.290 nan 0.000 0.453 16 T N 2.346 116.700 114.554 -0.333 0.000 2.829 16 T HA 0.685 5.035 4.350 0.000 0.000 0.280 16 T C -1.108 173.363 174.700 -0.381 0.000 0.999 16 T CA -0.373 61.602 62.100 -0.209 0.000 0.983 16 T CB 0.628 69.464 68.868 -0.053 0.000 0.968 16 T HN 0.272 nan 8.240 nan 0.000 0.446 17 F N 1.524 121.530 119.950 0.093 0.000 2.532 17 F HA 0.508 5.035 4.527 0.000 0.000 0.321 17 F C -0.555 175.242 175.800 -0.005 0.000 1.089 17 F CA -1.116 57.012 58.000 0.214 0.000 0.926 17 F CB 1.492 40.729 39.000 0.395 0.000 1.168 17 F HN 0.514 nan 8.300 nan 0.000 0.459 18 Y N 2.735 123.192 120.300 0.263 0.000 2.747 18 Y HA 0.333 4.883 4.550 -0.000 0.000 0.362 18 Y C -2.233 173.703 175.900 0.059 0.000 1.026 18 Y CA -2.649 55.505 58.100 0.090 0.000 1.135 18 Y CB -0.067 38.419 38.460 0.043 0.000 1.175 18 Y HN 0.275 nan 8.280 nan 0.000 0.643 19 P HA 0.065 nan 4.420 nan 0.000 0.269 19 P C 0.198 177.436 177.300 -0.103 0.000 1.209 19 P CA -0.038 63.007 63.100 -0.092 0.000 0.776 19 P CB 1.079 32.456 31.700 -0.538 0.000 0.876 20 T N -0.414 114.112 114.554 -0.045 0.000 2.813 20 T HA 0.072 4.422 4.350 0.000 0.000 0.297 20 T C 1.356 176.014 174.700 -0.069 0.000 1.036 20 T CA -0.622 61.449 62.100 -0.050 0.000 1.044 20 T CB 0.232 69.094 68.868 -0.011 0.000 0.993 20 T HN 0.214 nan 8.240 nan 0.000 0.535 21 M N 0.631 120.202 119.600 -0.048 0.000 2.143 21 M HA -0.116 4.364 4.480 0.000 0.000 0.258 21 M C 1.810 178.141 176.300 0.051 0.000 1.071 21 M CA 1.653 56.955 55.300 0.003 0.000 1.088 21 M CB -1.203 31.416 32.600 0.031 0.000 1.360 21 M HN 0.799 nan 8.290 nan 0.000 0.404 22 E N -0.386 119.828 120.200 0.024 0.000 2.072 22 E HA -0.134 4.216 4.350 0.000 0.000 0.190 22 E C 1.969 178.579 176.600 0.017 0.000 0.982 22 E CA 1.583 57.997 56.400 0.024 0.000 0.803 22 E CB -0.225 29.483 29.700 0.014 0.000 0.755 22 E HN 0.623 nan 8.360 nan 0.000 0.453 23 E N -0.341 119.859 120.200 -0.001 0.000 2.106 23 E HA -0.138 4.212 4.350 0.000 0.000 0.192 23 E C 1.614 178.178 176.600 -0.059 0.000 0.984 23 E CA 0.632 57.031 56.400 -0.001 0.000 0.806 23 E CB -0.153 29.549 29.700 0.002 0.000 0.750 23 E HN 0.175 nan 8.360 nan 0.000 0.458 24 F N 1.416 121.177 119.950 -0.315 0.000 2.234 24 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 24 F C 2.406 178.156 175.800 -0.085 0.000 1.087 24 F CA 0.945 58.694 58.000 -0.419 0.000 1.340 24 F CB -0.077 38.573 39.000 -0.584 0.000 1.031 24 F HN -0.230 nan 8.300 nan 0.000 0.500 25 R N -0.154 120.330 120.500 -0.027 0.000 2.096 25 R HA -0.175 4.165 4.340 0.000 0.000 0.240 25 R C 1.028 177.297 176.300 -0.052 0.000 1.139 25 R CA 1.303 57.387 56.100 -0.027 0.000 0.952 25 R CB -1.778 28.538 30.300 0.027 0.000 0.854 25 R HN 0.287 nan 8.270 nan 0.000 0.436 26 N N 0.286 118.968 118.700 -0.031 0.000 2.406 26 N HA 0.060 4.800 4.740 0.000 0.000 0.251 26 N C 0.192 175.647 175.510 -0.092 0.000 1.069 26 N CA -0.190 52.828 53.050 -0.053 0.000 0.947 26 N CB 0.705 39.171 38.487 -0.036 0.000 1.111 26 N HN 0.165 nan 8.380 nan 0.000 0.497 27 F N 3.662 123.375 119.950 -0.396 0.000 2.098 27 F HA -0.113 4.414 4.527 0.000 0.000 0.294 27 F C 2.378 177.837 175.800 -0.569 0.000 1.107 27 F CA 1.733 59.291 58.000 -0.737 0.000 1.234 27 F CB -0.416 37.932 39.000 -1.087 0.000 1.002 27 F HN 0.577 nan 8.300 nan 0.000 0.472 28 S N -0.257 115.145 115.700 -0.497 0.000 2.402 28 S HA -0.173 4.297 4.470 0.000 0.000 0.229 28 S C 2.274 176.653 174.600 -0.369 0.000 1.021 28 S CA 1.100 58.999 58.200 -0.502 0.000 0.974 28 S CB -0.888 62.170 63.200 -0.236 0.000 0.800 28 S HN 0.355 nan 8.310 nan 0.000 0.484 29 R N -0.143 120.218 120.500 -0.232 0.000 2.073 29 R HA 0.032 4.372 4.340 0.000 0.000 0.229 29 R C 2.049 178.285 176.300 -0.108 0.000 1.120 29 R CA 1.292 57.315 56.100 -0.130 0.000 0.967 29 R CB -1.897 28.367 30.300 -0.059 0.000 0.862 29 R HN 0.747 nan 8.270 nan 0.000 0.436 30 Y N 0.784 120.938 120.300 -0.243 0.000 2.224 30 Y HA -0.055 4.495 4.550 0.000 0.000 0.289 30 Y C 2.126 177.883 175.900 -0.238 0.000 1.146 30 Y CA 1.743 59.749 58.100 -0.156 0.000 1.182 30 Y CB -0.111 38.332 38.460 -0.028 0.000 0.983 30 Y HN 0.140 nan 8.280 nan 0.000 0.524 31 I N -0.204 120.089 120.570 -0.461 0.000 2.226 31 I HA -0.300 3.870 4.170 0.000 0.000 0.245 31 I C 2.634 178.584 176.117 -0.278 0.000 1.100 31 I CA 1.502 62.530 61.300 -0.453 0.000 1.374 31 I CB -1.951 35.642 38.000 -0.679 0.000 1.057 31 I HN 0.268 nan 8.210 nan 0.000 0.413 32 A N 0.234 122.904 122.820 -0.251 0.000 1.908 32 A HA -0.299 4.021 4.320 0.000 0.000 0.218 32 A C 2.393 179.867 177.584 -0.184 0.000 1.181 32 A CA 1.791 53.723 52.037 -0.175 0.000 0.627 32 A CB -1.227 17.697 19.000 -0.127 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.445 33 Y N 1.504 121.609 120.300 -0.326 0.000 2.128 33 Y HA -0.239 4.312 4.550 0.000 0.000 0.284 33 Y C 2.119 177.760 175.900 -0.430 0.000 1.154 33 Y CA 2.022 59.898 58.100 -0.373 0.000 1.149 33 Y CB -0.365 37.802 38.460 -0.488 0.000 0.976 33 Y HN 0.446 nan 8.280 nan 0.000 0.505 34 I N -1.853 118.239 120.570 -0.797 0.000 2.394 34 I HA -0.167 4.003 4.170 0.000 0.000 0.251 34 I C 1.752 177.650 176.117 -0.365 0.000 1.136 34 I CA 1.804 62.575 61.300 -0.882 0.000 1.425 34 I CB -0.622 36.762 38.000 -1.027 0.000 1.079 34 I HN 0.241 nan 8.210 nan 0.000 0.425 35 E N 1.794 121.845 120.200 -0.247 0.000 2.152 35 E HA -0.153 4.197 4.350 0.000 0.000 0.192 35 E C 2.409 178.929 176.600 -0.134 0.000 0.983 35 E CA 1.494 57.790 56.400 -0.174 0.000 0.818 35 E CB -0.064 29.436 29.700 -0.332 0.000 0.758 35 E HN 0.732 nan 8.360 nan 0.000 0.467 36 S N 0.779 116.345 115.700 -0.224 0.000 2.447 36 S HA -0.115 4.355 4.470 0.000 0.000 0.233 36 S C 1.707 176.205 174.600 -0.171 0.000 1.006 36 S CA 0.681 58.775 58.200 -0.176 0.000 0.957 36 S CB 0.069 63.162 63.200 -0.179 0.000 0.773 36 S HN 0.110 nan 8.310 nan 0.000 0.507 37 Q N 0.461 120.119 119.800 -0.237 0.000 2.360 37 Q HA 0.291 4.631 4.340 0.000 0.000 0.202 37 Q C 1.397 177.389 176.000 -0.013 0.000 0.915 37 Q CA 0.640 56.377 55.803 -0.111 0.000 0.943 37 Q CB 0.148 28.850 28.738 -0.059 0.000 1.064 37 Q HN 0.800 nan 8.270 nan 0.000 0.511 38 G N 0.655 109.464 108.800 0.016 0.000 2.132 38 G HA2 -0.334 3.626 3.960 0.000 0.000 0.234 38 G HA3 -0.334 3.626 3.960 0.000 0.000 0.234 38 G C 1.000 175.815 174.900 -0.142 0.000 0.989 38 G CA 0.542 45.616 45.100 -0.044 0.000 0.676 38 G HN 0.462 nan 8.290 nan 0.000 0.522 39 A N 0.771 123.592 122.820 0.001 0.000 1.940 39 A HA -0.070 4.250 4.320 0.000 0.000 0.219 39 A C 2.070 179.380 177.584 -0.456 0.000 1.176 39 A CA 2.285 54.311 52.037 -0.018 0.000 0.631 39 A CB -0.763 18.387 19.000 0.249 0.000 0.814 39 A HN 1.327 nan 8.150 nan 0.000 0.446 40 H N -0.507 117.995 119.070 -0.947 0.000 2.489 40 H HA -0.015 4.541 4.556 0.000 0.000 0.293 40 H C 1.745 176.729 175.328 -0.574 0.000 1.066 40 H CA 1.263 56.434 56.048 -1.462 0.000 1.305 40 H CB -0.547 28.602 29.762 -1.021 0.000 1.386 40 H HN 0.538 nan 8.280 nan 0.000 0.551 41 R N 0.678 120.709 120.500 -0.783 0.000 2.152 41 R HA 0.007 4.347 4.340 0.000 0.000 0.232 41 R C 2.516 178.713 176.300 -0.172 0.000 1.117 41 R CA 1.113 56.962 56.100 -0.419 0.000 0.981 41 R CB -0.155 29.937 30.300 -0.347 0.000 0.870 41 R HN 0.431 nan 8.270 nan 0.000 0.451 42 A N -0.104 122.635 122.820 -0.135 0.000 2.014 42 A HA 0.096 4.416 4.320 0.000 0.000 0.218 42 A C 1.828 179.472 177.584 0.101 0.000 1.163 42 A CA 1.400 53.447 52.037 0.015 0.000 0.652 42 A CB -0.255 18.774 19.000 0.049 0.000 0.808 42 A HN 0.466 nan 8.150 nan 0.000 0.449 43 G N -2.241 106.619 108.800 0.099 0.000 2.241 43 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 43 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 43 G C 0.085 175.223 174.900 0.398 0.000 0.998 43 G CA 0.341 45.586 45.100 0.241 0.000 0.621 43 G HN 0.704 nan 8.290 nan 0.000 0.519 44 L N 0.131 121.576 121.223 0.369 0.000 2.472 44 L HA 0.751 5.091 4.340 0.000 0.000 0.260 44 L C -0.500 176.554 176.870 0.308 0.000 0.963 44 L CA -0.363 54.623 54.840 0.243 0.000 0.829 44 L CB 2.186 44.295 42.059 0.083 0.000 1.348 44 L HN 0.686 nan 8.230 nan 0.000 0.408 45 A N 3.090 126.078 122.820 0.280 0.000 2.515 45 A HA 0.632 4.952 4.320 0.000 0.000 0.298 45 A C -1.586 176.086 177.584 0.147 0.000 1.059 45 A CA -0.656 51.572 52.037 0.319 0.000 0.698 45 A CB 2.267 21.648 19.000 0.634 0.000 1.289 45 A HN 0.594 nan 8.150 nan 0.000 0.404 46 K N 1.341 121.829 120.400 0.146 0.000 2.185 46 K HA 0.654 4.974 4.320 0.000 0.000 0.269 46 K C -1.537 175.185 176.600 0.204 0.000 0.987 46 K CA -0.373 55.958 56.287 0.074 0.000 0.865 46 K CB 1.409 33.883 32.500 -0.044 0.000 1.090 46 K HN 0.447 nan 8.250 nan 0.000 0.450 47 V N 4.631 124.660 119.914 0.193 0.000 2.444 47 V HA 0.254 4.374 4.120 0.000 0.000 0.294 47 V C -0.538 175.551 176.094 -0.008 0.000 1.022 47 V CA -1.017 61.375 62.300 0.153 0.000 0.850 47 V CB 1.627 33.563 31.823 0.188 0.000 0.992 47 V HN 0.513 nan 8.190 nan 0.000 0.426 48 V N 7.911 127.679 119.914 -0.244 0.000 2.364 48 V HA 0.338 4.458 4.120 0.000 0.000 0.272 48 V C -2.074 173.815 176.094 -0.341 0.000 1.036 48 V CA -1.700 60.402 62.300 -0.331 0.000 0.880 48 V CB 1.292 32.685 31.823 -0.715 0.000 0.991 48 V HN 0.712 nan 8.190 nan 0.000 0.460 49 P HA 0.313 nan 4.420 nan 0.000 0.274 49 P C -2.689 174.303 177.300 -0.513 0.000 1.246 49 P CA -1.861 60.762 63.100 -0.794 0.000 0.795 49 P CB -0.232 31.034 31.700 -0.723 0.000 1.006 50 P HA 0.030 nan 4.420 nan 0.000 0.266 50 P C 0.581 177.823 177.300 -0.097 0.000 1.195 50 P CA 0.206 63.140 63.100 -0.276 0.000 0.768 50 P CB 0.332 31.866 31.700 -0.277 0.000 0.838 51 K N 2.176 122.560 120.400 -0.027 0.000 2.059 51 K HA -0.225 4.095 4.320 0.000 0.000 0.212 51 K C 1.226 177.846 176.600 0.035 0.000 1.050 51 K CA 1.972 58.268 56.287 0.016 0.000 0.927 51 K CB -0.499 32.013 32.500 0.020 0.000 0.714 51 K HN 0.586 nan 8.250 nan 0.000 0.447 52 E N -0.865 119.356 120.200 0.036 0.000 2.359 52 E HA 0.008 4.358 4.350 0.000 0.000 0.187 52 E C -0.584 176.070 176.600 0.089 0.000 1.081 52 E CA -0.195 56.232 56.400 0.045 0.000 0.929 52 E CB -0.641 29.079 29.700 0.035 0.000 1.086 52 E HN 0.306 nan 8.360 nan 0.000 0.462 53 W N 1.305 122.546 121.300 -0.098 0.000 2.417 53 W HA 0.490 5.150 4.660 0.000 0.000 0.317 53 W C -0.836 175.655 176.519 -0.047 0.000 1.121 53 W CA -0.681 56.611 57.345 -0.088 0.000 1.208 53 W CB 1.151 30.479 29.460 -0.221 0.000 1.253 53 W HN -0.354 nan 8.180 nan 0.000 0.533 54 K N 6.126 125.954 120.400 -0.952 0.000 2.553 54 K HA 0.272 4.592 4.320 0.000 0.000 0.250 54 K C -2.064 173.793 176.600 -1.239 0.000 0.953 54 K CA -1.041 54.728 56.287 -0.864 0.000 0.800 54 K CB 1.771 34.045 32.500 -0.377 0.000 1.243 54 K HN 0.517 nan 8.250 nan 0.000 0.435 55 P HA 0.050 nan 4.420 nan 0.000 0.230 55 P C -0.129 176.874 177.300 -0.495 0.000 1.168 55 P CA 0.527 63.058 63.100 -0.948 0.000 0.793 55 P CB 0.565 31.521 31.700 -1.240 0.000 0.851 56 R N -1.273 118.984 120.500 -0.405 0.000 2.626 56 R HA 0.580 4.920 4.340 0.000 0.000 0.274 56 R C 0.655 176.736 176.300 -0.365 0.000 1.031 56 R CA -0.258 55.621 56.100 -0.368 0.000 0.898 56 R CB 1.424 31.397 30.300 -0.545 0.000 1.222 56 R HN -0.209 nan 8.270 nan 0.000 0.455 57 A N 1.958 124.629 122.820 -0.250 0.000 1.855 57 A HA 0.018 4.338 4.320 0.000 0.000 0.215 57 A C 0.637 178.089 177.584 -0.221 0.000 1.191 57 A CA 1.594 53.520 52.037 -0.185 0.000 0.613 57 A CB -0.097 18.835 19.000 -0.113 0.000 0.829 57 A HN 0.481 nan 8.150 nan 0.000 0.442 58 S N -3.065 112.465 115.700 -0.284 0.000 2.548 58 S HA 0.573 5.043 4.470 0.000 0.000 0.276 58 S C -0.881 173.534 174.600 -0.309 0.000 1.129 58 S CA -0.575 57.490 58.200 -0.226 0.000 0.931 58 S CB 0.761 63.904 63.200 -0.096 0.000 1.068 58 S HN 0.271 nan 8.310 nan 0.000 0.480 59 Y N 1.693 121.996 120.300 0.004 0.000 2.583 59 Y HA 0.266 4.816 4.550 0.000 0.000 0.294 59 Y C 0.850 176.719 175.900 -0.050 0.000 1.170 59 Y CA -0.394 57.708 58.100 0.003 0.000 1.265 59 Y CB 0.322 38.775 38.460 -0.011 0.000 1.119 59 Y HN 0.539 nan 8.280 nan 0.000 0.522 60 D N -0.202 120.228 120.400 0.051 0.000 2.339 60 D HA -0.046 4.594 4.640 0.000 0.000 0.217 60 D C 0.597 176.913 176.300 0.027 0.000 1.050 60 D CA 0.608 54.622 54.000 0.024 0.000 0.856 60 D CB 0.064 40.868 40.800 0.006 0.000 0.922 60 D HN 0.519 nan 8.370 nan 0.000 0.518 61 D N -0.226 120.199 120.400 0.041 0.000 2.501 61 D HA 0.028 4.668 4.640 0.000 0.000 0.224 61 D C 1.369 177.704 176.300 0.060 0.000 1.202 61 D CA -0.197 53.824 54.000 0.036 0.000 0.829 61 D CB -0.688 40.123 40.800 0.019 0.000 1.023 61 D HN 0.355 nan 8.370 nan 0.000 0.499 62 I N -3.860 116.767 120.570 0.094 0.000 4.082 62 I HA 0.298 4.468 4.170 0.000 0.000 0.337 62 I C 0.541 176.709 176.117 0.087 0.000 1.352 62 I CA -0.246 61.128 61.300 0.123 0.000 1.097 62 I CB 0.401 38.542 38.000 0.235 0.000 1.048 62 I HN -0.385 nan 8.210 nan 0.000 0.393 63 D N 2.302 122.738 120.400 0.059 0.000 2.190 63 D HA -0.197 4.443 4.640 0.000 0.000 0.200 63 D C 1.230 177.532 176.300 0.003 0.000 0.992 63 D CA 1.502 55.520 54.000 0.030 0.000 0.854 63 D CB -0.106 40.704 40.800 0.018 0.000 0.936 63 D HN 0.445 nan 8.370 nan 0.000 0.462 64 D N -0.146 120.258 120.400 0.008 0.000 2.349 64 D HA 0.048 4.688 4.640 0.000 0.000 0.224 64 D C 0.629 176.922 176.300 -0.011 0.000 1.029 64 D CA -0.121 53.877 54.000 -0.003 0.000 0.879 64 D CB 0.022 40.824 40.800 0.004 0.000 0.906 64 D HN 0.212 nan 8.370 nan 0.000 0.528 65 L N 1.366 122.581 121.223 -0.013 0.000 2.462 65 L HA 0.036 4.376 4.340 0.000 0.000 0.272 65 L C -0.288 176.532 176.870 -0.084 0.000 1.166 65 L CA -0.208 54.617 54.840 -0.024 0.000 0.880 65 L CB 0.751 42.817 42.059 0.011 0.000 1.142 65 L HN -0.268 nan 8.230 nan 0.000 0.473 66 V N 6.756 126.636 119.914 -0.057 0.000 2.530 66 V HA 0.170 4.290 4.120 0.000 0.000 0.282 66 V C 0.416 176.451 176.094 -0.097 0.000 1.048 66 V CA -0.225 62.033 62.300 -0.070 0.000 0.997 66 V CB 1.233 33.035 31.823 -0.036 0.000 0.987 66 V HN 0.512 nan 8.190 nan 0.000 0.477 67 I N 7.700 128.190 120.570 -0.134 0.000 2.307 67 I HA 0.271 4.441 4.170 0.000 0.000 0.287 67 I C -1.624 174.444 176.117 -0.082 0.000 1.054 67 I CA -1.595 59.624 61.300 -0.134 0.000 1.218 67 I CB 1.588 39.464 38.000 -0.207 0.000 1.398 67 I HN 0.491 nan 8.210 nan 0.000 0.475 68 P HA 0.040 nan 4.420 nan 0.000 0.235 68 P C 0.402 177.676 177.300 -0.042 0.000 1.177 68 P CA 0.456 63.527 63.100 -0.048 0.000 0.785 68 P CB 0.539 32.213 31.700 -0.043 0.000 0.885 69 A N -0.585 122.199 122.820 -0.061 0.000 3.308 69 A HA 0.494 4.814 4.320 0.000 0.000 0.275 69 A C -2.732 174.826 177.584 -0.043 0.000 0.950 69 A CA -1.229 50.778 52.037 -0.049 0.000 0.987 69 A CB -0.165 18.794 19.000 -0.069 0.000 1.146 69 A HN -0.020 nan 8.150 nan 0.000 0.488 70 P HA 0.364 nan 4.420 nan 0.000 0.269 70 P C -0.361 176.976 177.300 0.061 0.000 1.209 70 P CA 0.177 63.300 63.100 0.039 0.000 0.776 70 P CB 0.621 32.379 31.700 0.097 0.000 0.876 71 I N -1.157 119.473 120.570 0.100 0.000 2.418 71 I HA 0.503 4.673 4.170 0.000 0.000 0.287 71 I C -0.302 175.898 176.117 0.138 0.000 1.008 71 I CA -1.229 60.134 61.300 0.104 0.000 1.104 71 I CB 1.902 39.959 38.000 0.095 0.000 1.264 71 I HN 0.183 nan 8.210 nan 0.000 0.438 72 Q N 5.024 124.885 119.800 0.102 0.000 2.286 72 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 72 Q C -0.922 175.136 176.000 0.097 0.000 0.941 72 Q CA -0.321 55.536 55.803 0.090 0.000 0.912 72 Q CB 1.115 29.897 28.738 0.072 0.000 1.192 72 Q HN 0.678 nan 8.270 nan 0.000 0.410 73 Q N 4.096 123.945 119.800 0.083 0.000 2.431 73 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 73 Q C -0.967 175.064 176.000 0.053 0.000 1.025 73 Q CA -0.465 55.383 55.803 0.075 0.000 0.835 73 Q CB 1.054 29.822 28.738 0.050 0.000 1.207 73 Q HN 0.495 nan 8.270 nan 0.000 0.490 74 L N 3.880 125.161 121.223 0.097 0.000 2.260 74 L HA 0.404 4.744 4.340 0.000 0.000 0.289 74 L C -0.379 176.572 176.870 0.135 0.000 1.057 74 L CA -0.321 54.578 54.840 0.099 0.000 0.811 74 L CB 1.365 43.491 42.059 0.112 0.000 1.184 74 L HN 0.354 nan 8.230 nan 0.000 0.429 75 V N 3.068 123.012 119.914 0.051 0.000 2.435 75 V HA 0.439 4.559 4.120 0.000 0.000 0.290 75 V C 0.312 176.475 176.094 0.114 0.000 1.030 75 V CA -0.527 61.806 62.300 0.056 0.000 0.881 75 V CB 1.933 33.669 31.823 -0.145 0.000 0.983 75 V HN 0.798 nan 8.190 nan 0.000 0.445 76 T N 3.114 117.816 114.554 0.247 0.000 2.812 76 T HA 0.832 5.182 4.350 0.000 0.000 0.282 76 T C -0.093 174.789 174.700 0.303 0.000 0.990 76 T CA 0.527 62.774 62.100 0.244 0.000 0.960 76 T CB 0.998 70.012 68.868 0.243 0.000 0.948 76 T HN 1.441 nan 8.240 nan 0.000 0.438 77 G N 3.305 112.247 108.800 0.236 0.000 2.352 77 G HA2 0.466 4.426 3.960 0.000 0.000 0.283 77 G HA3 0.466 4.426 3.960 0.000 0.000 0.283 77 G C -1.966 172.872 174.900 -0.104 0.000 1.308 77 G CA -0.272 44.830 45.100 0.003 0.000 0.892 77 G HN 0.999 nan 8.290 nan 0.000 0.504 78 Q N -1.892 117.637 119.800 -0.452 0.000 2.575 78 Q HA 0.584 4.924 4.340 0.000 0.000 0.290 78 Q C -0.067 175.646 176.000 -0.479 0.000 0.963 78 Q CA -0.257 55.363 55.803 -0.306 0.000 0.783 78 Q CB 1.531 30.203 28.738 -0.109 0.000 1.467 78 Q HN 2.448 nan 8.270 nan 0.000 0.402 79 S N -0.981 114.588 115.700 -0.217 0.000 3.484 79 S HA -0.162 4.308 4.470 0.000 0.000 0.384 79 S C 1.009 175.428 174.600 -0.303 0.000 0.932 79 S CA 1.280 59.375 58.200 -0.175 0.000 1.293 79 S CB -2.416 60.699 63.200 -0.140 0.000 0.919 79 S HN 2.411 nan 8.310 nan 0.000 0.540 80 G N -0.028 108.608 108.800 -0.272 0.000 2.234 80 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 80 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 80 G C -0.009 174.661 174.900 -0.383 0.000 0.987 80 G CA 0.286 45.245 45.100 -0.236 0.000 0.625 80 G HN 1.231 nan 8.290 nan 0.000 0.532 81 L N 0.192 120.935 121.223 -0.800 0.000 2.325 81 L HA 0.786 5.126 4.340 0.000 0.000 0.281 81 L C -0.620 175.792 176.870 -0.764 0.000 1.004 81 L CA -0.916 53.571 54.840 -0.589 0.000 0.823 81 L CB 1.263 42.935 42.059 -0.645 0.000 1.236 81 L HN 0.060 nan 8.230 nan 0.000 0.415 82 F N 0.058 120.138 119.950 0.218 0.000 2.588 82 F HA 0.507 5.034 4.527 -0.000 0.000 0.310 82 F C 0.103 176.000 175.800 0.162 0.000 1.082 82 F CA -0.722 57.380 58.000 0.169 0.000 0.929 82 F CB 2.474 41.541 39.000 0.112 0.000 1.254 82 F HN 0.167 nan 8.300 nan 0.000 0.455 83 T N 1.504 116.224 114.554 0.278 0.000 2.779 83 T HA 0.292 4.642 4.350 0.000 0.000 0.280 83 T C -0.864 173.864 174.700 0.047 0.000 0.987 83 T CA -0.673 61.466 62.100 0.065 0.000 0.966 83 T CB 1.437 70.292 68.868 -0.023 0.000 0.933 83 T HN 0.561 nan 8.240 nan 0.000 0.442 84 Q N 2.873 122.640 119.800 -0.054 0.000 2.303 84 Q HA 0.366 4.706 4.340 0.000 0.000 0.257 84 Q C -1.517 174.404 176.000 -0.132 0.000 0.941 84 Q CA -0.600 55.195 55.803 -0.013 0.000 0.931 84 Q CB 0.558 29.306 28.738 0.017 0.000 1.215 84 Q HN 0.628 nan 8.270 nan 0.000 0.437 85 Y N 2.592 122.925 120.300 0.054 0.000 2.341 85 Y HA 0.314 4.864 4.550 -0.000 0.000 0.337 85 Y C -0.510 175.419 175.900 0.049 0.000 1.014 85 Y CA -0.760 57.370 58.100 0.050 0.000 1.111 85 Y CB 1.531 40.017 38.460 0.044 0.000 1.194 85 Y HN 0.619 nan 8.280 nan 0.000 0.462 86 N N 3.952 122.756 118.700 0.173 0.000 2.501 86 N HA 0.440 5.180 4.740 0.000 0.000 0.245 86 N C -1.288 174.289 175.510 0.112 0.000 0.974 86 N CA -0.353 52.772 53.050 0.124 0.000 0.941 86 N CB 0.981 39.523 38.487 0.091 0.000 1.122 86 N HN 0.452 nan 8.380 nan 0.000 0.507 87 I N 1.525 122.156 120.570 0.103 0.000 2.312 87 I HA 0.137 4.307 4.170 0.000 0.000 0.291 87 I C 0.366 176.523 176.117 0.066 0.000 1.031 87 I CA -0.588 60.760 61.300 0.079 0.000 1.293 87 I CB 0.946 38.989 38.000 0.071 0.000 1.403 87 I HN 0.447 nan 8.210 nan 0.000 0.484 88 Q N 7.127 126.958 119.800 0.052 0.000 2.286 88 Q HA 0.263 4.603 4.340 0.000 0.000 0.257 88 Q C -0.855 175.167 176.000 0.037 0.000 0.941 88 Q CA -0.426 55.401 55.803 0.040 0.000 0.912 88 Q CB 1.087 29.840 28.738 0.026 0.000 1.192 88 Q HN 0.484 nan 8.270 nan 0.000 0.410 89 K N 2.906 123.329 120.400 0.038 0.000 2.245 89 K HA 0.413 4.733 4.320 0.000 0.000 0.234 89 K C -0.604 176.012 176.600 0.027 0.000 1.021 89 K CA -0.847 55.462 56.287 0.037 0.000 0.898 89 K CB 1.035 33.563 32.500 0.047 0.000 1.163 89 K HN 0.528 nan 8.250 nan 0.000 0.459 90 K N 0.718 121.132 120.400 0.025 0.000 2.319 90 K HA 0.194 4.514 4.320 0.000 0.000 0.265 90 K C 0.097 176.707 176.600 0.016 0.000 1.000 90 K CA -0.213 56.084 56.287 0.017 0.000 0.943 90 K CB 0.616 33.126 32.500 0.016 0.000 0.950 90 K HN 0.682 nan 8.250 nan 0.000 0.485 91 A N 3.064 125.887 122.820 0.005 0.000 2.555 91 A HA 0.189 4.509 4.320 0.000 0.000 0.233 91 A C 0.100 177.686 177.584 0.003 0.000 1.060 91 A CA 0.386 52.421 52.037 -0.003 0.000 0.759 91 A CB -0.202 18.791 19.000 -0.011 0.000 0.995 91 A HN 0.805 nan 8.150 nan 0.000 0.506 92 M N 1.010 120.608 119.600 -0.003 0.000 2.569 92 M HA 0.646 5.126 4.480 0.000 0.000 0.279 92 M C -0.298 175.986 176.300 -0.027 0.000 1.253 92 M CA -0.407 54.897 55.300 0.006 0.000 0.867 92 M CB 1.875 34.506 32.600 0.052 0.000 1.727 92 M HN 0.716 nan 8.290 nan 0.000 0.467 93 T N -0.697 113.843 114.554 -0.023 0.000 2.874 93 T HA 0.407 4.758 4.350 0.000 0.000 0.281 93 T C 1.019 175.679 174.700 -0.067 0.000 0.994 93 T CA -0.790 61.277 62.100 -0.055 0.000 1.015 93 T CB 1.386 70.236 68.868 -0.030 0.000 1.028 93 T HN 0.533 nan 8.240 nan 0.000 0.523 94 V N 0.836 120.668 119.914 -0.137 0.000 2.392 94 V HA -0.164 3.956 4.120 0.000 0.000 0.249 94 V C 3.222 179.327 176.094 0.020 0.000 1.059 94 V CA 2.125 64.350 62.300 -0.124 0.000 1.051 94 V CB -1.010 30.711 31.823 -0.170 0.000 0.658 94 V HN 0.906 nan 8.190 nan 0.000 0.455 95 R N -0.371 120.125 120.500 -0.006 0.000 2.070 95 R HA -0.180 4.160 4.340 0.000 0.000 0.233 95 R C 2.278 178.564 176.300 -0.024 0.000 1.137 95 R CA 2.110 58.198 56.100 -0.021 0.000 0.945 95 R CB -0.780 29.509 30.300 -0.018 0.000 0.845 95 R HN 0.787 nan 8.270 nan 0.000 0.430 96 E N -0.930 119.270 120.200 -0.001 0.000 2.130 96 E HA -0.206 4.144 4.350 0.000 0.000 0.196 96 E C 1.774 178.381 176.600 0.012 0.000 0.998 96 E CA 1.982 58.385 56.400 0.005 0.000 0.806 96 E CB -0.331 29.380 29.700 0.018 0.000 0.738 96 E HN 0.531 nan 8.360 nan 0.000 0.459 97 F N 1.051 120.948 119.950 -0.089 0.000 2.128 97 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 97 F C 2.415 178.142 175.800 -0.121 0.000 1.100 97 F CA 1.390 59.352 58.000 -0.064 0.000 1.260 97 F CB 0.045 39.034 39.000 -0.018 0.000 1.009 97 F HN -0.215 nan 8.300 nan 0.000 0.476 98 R N 0.369 120.771 120.500 -0.163 0.000 2.092 98 R HA -0.191 4.149 4.340 0.000 0.000 0.231 98 R C 2.226 178.291 176.300 -0.393 0.000 1.119 98 R CA 1.511 57.239 56.100 -0.621 0.000 0.970 98 R CB -0.240 29.573 30.300 -0.811 0.000 0.864 98 R HN 0.118 nan 8.270 nan 0.000 0.440 99 K N 0.908 121.172 120.400 -0.227 0.000 2.009 99 K HA -0.092 4.228 4.320 0.000 0.000 0.210 99 K C 1.906 178.435 176.600 -0.119 0.000 1.049 99 K CA 1.752 57.956 56.287 -0.137 0.000 0.929 99 K CB -0.303 32.148 32.500 -0.082 0.000 0.714 99 K HN 0.210 nan 8.250 nan 0.000 0.440 100 I N 0.276 120.749 120.570 -0.162 0.000 2.179 100 I HA -0.284 3.886 4.170 0.000 0.000 0.242 100 I C 2.264 178.303 176.117 -0.131 0.000 1.088 100 I CA 1.260 62.482 61.300 -0.130 0.000 1.357 100 I CB -0.476 37.369 38.000 -0.258 0.000 1.051 100 I HN 0.222 nan 8.210 nan 0.000 0.409 101 A N 1.071 123.692 122.820 -0.332 0.000 1.917 101 A HA -0.233 4.087 4.320 0.000 0.000 0.219 101 A C 1.942 179.551 177.584 0.041 0.000 1.182 101 A CA 2.248 54.180 52.037 -0.175 0.000 0.633 101 A CB -0.591 18.315 19.000 -0.157 0.000 0.819 101 A HN 0.472 nan 8.150 nan 0.000 0.448 102 N N -0.119 118.572 118.700 -0.015 0.000 2.325 102 N HA 0.031 4.771 4.740 0.000 0.000 0.182 102 N C 0.567 176.101 175.510 0.040 0.000 1.088 102 N CA 0.724 53.792 53.050 0.030 0.000 0.879 102 N CB -0.100 38.377 38.487 -0.017 0.000 0.983 102 N HN 0.567 nan 8.380 nan 0.000 0.471 103 S N 0.856 116.587 115.700 0.051 0.000 2.573 103 S HA 0.027 4.497 4.470 0.000 0.000 0.277 103 S C 0.686 175.312 174.600 0.042 0.000 1.346 103 S CA -0.419 57.810 58.200 0.048 0.000 1.034 103 S CB 0.877 64.124 63.200 0.078 0.000 0.879 103 S HN 0.034 nan 8.310 nan 0.000 0.528 104 D N 1.030 121.433 120.400 0.005 0.000 2.271 104 D HA -0.143 4.497 4.640 0.000 0.000 0.207 104 D C 1.507 177.779 176.300 -0.046 0.000 0.983 104 D CA 1.389 55.380 54.000 -0.015 0.000 0.878 104 D CB -0.209 40.576 40.800 -0.025 0.000 0.920 104 D HN 0.758 nan 8.370 nan 0.000 0.479 105 K N -0.538 119.802 120.400 -0.099 0.000 2.062 105 K HA -0.097 4.223 4.320 0.000 0.000 0.205 105 K C 1.226 177.627 176.600 -0.332 0.000 1.051 105 K CA 0.904 57.018 56.287 -0.287 0.000 0.941 105 K CB 0.017 32.233 32.500 -0.473 0.000 0.719 105 K HN 0.202 nan 8.250 nan 0.000 0.440 106 Y N 0.173 120.510 120.300 0.061 0.000 2.442 106 Y HA 0.125 4.675 4.550 -0.000 0.000 0.250 106 Y C 1.046 177.066 175.900 0.200 0.000 1.113 106 Y CA -0.767 57.404 58.100 0.117 0.000 1.273 106 Y CB 0.016 38.506 38.460 0.049 0.000 1.138 106 Y HN 0.159 nan 8.280 nan 0.000 0.522 107 C N 0.886 120.321 119.300 0.225 0.000 2.727 107 C HA 0.269 4.729 4.460 0.000 0.000 0.401 107 C C 1.051 176.054 174.990 0.022 0.000 1.294 107 C CA -0.940 58.175 59.018 0.161 0.000 2.134 107 C CB -0.115 27.674 27.740 0.081 0.000 2.724 107 C HN 0.348 nan 8.230 nan 0.000 0.677 108 T N 4.623 119.129 114.554 -0.080 0.000 2.908 108 T HA 0.264 4.614 4.350 0.000 0.000 0.301 108 T C -1.602 172.819 174.700 -0.465 0.000 1.019 108 T CA 0.031 61.815 62.100 -0.527 0.000 1.152 108 T CB -0.339 68.406 68.868 -0.206 0.000 0.966 108 T HN 0.794 nan 8.240 nan 0.000 0.540 109 P HA 0.140 nan 4.420 nan 0.000 0.270 109 P C 0.129 177.368 177.300 -0.102 0.000 1.223 109 P CA -0.610 62.304 63.100 -0.310 0.000 0.785 109 P CB 0.740 32.253 31.700 -0.312 0.000 0.923 110 R N 1.388 121.869 120.500 -0.033 0.000 2.643 110 R HA 0.262 4.602 4.340 0.000 0.000 0.270 110 R C -0.503 175.863 176.300 0.110 0.000 1.061 110 R CA 0.249 56.353 56.100 0.007 0.000 1.107 110 R CB 0.003 30.284 30.300 -0.032 0.000 0.999 110 R HN 0.670 nan 8.270 nan 0.000 0.460 111 Y N -1.160 119.095 120.300 -0.075 0.000 2.702 111 Y HA 0.312 4.862 4.550 -0.000 0.000 0.336 111 Y C -0.547 175.347 175.900 -0.010 0.000 1.203 111 Y CA -1.003 57.066 58.100 -0.052 0.000 1.072 111 Y CB 0.882 39.292 38.460 -0.084 0.000 1.327 111 Y HN 0.442 nan 8.280 nan 0.000 0.456 112 S N 0.506 116.240 115.700 0.057 0.000 2.288 112 S HA 0.012 4.482 4.470 0.000 0.000 0.198 112 S C 0.187 174.845 174.600 0.097 0.000 1.021 112 S CA 0.837 59.040 58.200 0.005 0.000 0.973 112 S CB -0.311 62.924 63.200 0.058 0.000 0.946 112 S HN 0.785 nan 8.310 nan 0.000 0.470 113 E N 0.748 121.103 120.200 0.258 0.000 2.259 113 E HA 0.238 4.588 4.350 0.000 0.000 0.257 113 E C 0.651 177.540 176.600 0.481 0.000 0.998 113 E CA -0.702 55.908 56.400 0.351 0.000 0.866 113 E CB 0.394 30.248 29.700 0.257 0.000 1.220 113 E HN 0.250 nan 8.360 nan 0.000 0.415 114 F N 1.023 121.162 119.950 0.315 0.000 2.120 114 F HA -0.250 4.276 4.527 -0.000 0.000 0.300 114 F C 2.177 178.076 175.800 0.166 0.000 1.095 114 F CA 2.521 60.646 58.000 0.209 0.000 1.249 114 F CB 0.049 39.186 39.000 0.229 0.000 0.995 114 F HN 0.743 nan 8.300 nan 0.000 0.480 115 E N 0.241 120.526 120.200 0.141 0.000 2.097 115 E HA -0.339 4.011 4.350 0.000 0.000 0.196 115 E C 2.214 178.795 176.600 -0.031 0.000 1.000 115 E CA 1.790 58.226 56.400 0.060 0.000 0.804 115 E CB -0.457 29.364 29.700 0.201 0.000 0.740 115 E HN 0.751 nan 8.360 nan 0.000 0.454 116 E N -0.009 120.205 120.200 0.023 0.000 2.072 116 E HA -0.172 4.178 4.350 0.000 0.000 0.190 116 E C 2.335 178.878 176.600 -0.094 0.000 0.982 116 E CA 0.689 57.102 56.400 0.022 0.000 0.803 116 E CB -0.046 29.722 29.700 0.112 0.000 0.755 116 E HN 0.265 nan 8.360 nan 0.000 0.453 117 L N 1.605 122.658 121.223 -0.284 0.000 2.046 117 L HA -0.163 4.177 4.340 0.000 0.000 0.208 117 L C 2.296 178.974 176.870 -0.320 0.000 1.077 117 L CA 1.895 56.423 54.840 -0.520 0.000 0.747 117 L CB -0.321 41.077 42.059 -1.100 0.000 0.896 117 L HN 0.168 nan 8.230 nan 0.000 0.432 118 E N -0.639 119.297 120.200 -0.440 0.000 2.110 118 E HA -0.267 4.083 4.350 0.000 0.000 0.193 118 E C 2.321 178.960 176.600 0.064 0.000 0.988 118 E CA 1.104 57.364 56.400 -0.232 0.000 0.804 118 E CB -0.038 29.436 29.700 -0.377 0.000 0.745 118 E HN 0.474 nan 8.360 nan 0.000 0.458 119 R N 0.185 120.711 120.500 0.043 0.000 2.092 119 R HA -0.080 4.260 4.340 0.000 0.000 0.231 119 R C 2.423 178.773 176.300 0.083 0.000 1.119 119 R CA 1.299 57.468 56.100 0.115 0.000 0.970 119 R CB -0.021 30.326 30.300 0.080 0.000 0.864 119 R HN 0.062 nan 8.270 nan 0.000 0.440 120 K N -0.500 119.923 120.400 0.038 0.000 2.097 120 K HA -0.192 4.128 4.320 0.000 0.000 0.205 120 K C 1.909 178.540 176.600 0.052 0.000 1.050 120 K CA 1.351 57.680 56.287 0.070 0.000 0.938 120 K CB -0.233 32.306 32.500 0.065 0.000 0.718 120 K HN 0.140 nan 8.250 nan 0.000 0.442 121 Y N -0.071 120.119 120.300 -0.183 0.000 2.097 121 Y HA -0.280 4.269 4.550 -0.000 0.000 0.282 121 Y C 1.541 177.026 175.900 -0.691 0.000 1.152 121 Y CA 1.742 59.428 58.100 -0.689 0.000 1.136 121 Y CB -0.439 37.147 38.460 -1.457 0.000 0.975 121 Y HN 0.104 nan 8.280 nan 0.000 0.498 122 W N 0.809 121.870 121.300 -0.399 0.000 2.595 122 W HA -0.004 4.657 4.660 0.001 0.000 0.257 122 W C 2.494 178.816 176.519 -0.328 0.000 1.267 122 W CA 0.976 58.073 57.345 -0.414 0.000 1.300 122 W CB -0.017 29.384 29.460 -0.098 0.000 1.120 122 W HN -0.006 nan 8.180 nan 0.000 0.618 123 K N 0.189 120.556 120.400 -0.055 0.000 2.211 123 K HA -0.028 4.292 4.320 0.000 0.000 0.201 123 K C 0.972 177.512 176.600 -0.101 0.000 1.052 123 K CA 0.957 57.242 56.287 -0.003 0.000 0.973 123 K CB -0.047 32.497 32.500 0.073 0.000 0.766 123 K HN 0.066 nan 8.250 nan 0.000 0.466 124 N N 1.308 119.867 118.700 -0.235 0.000 2.177 124 N HA 0.025 4.765 4.740 0.000 0.000 0.218 124 N C 1.480 176.661 175.510 -0.547 0.000 1.182 124 N CA 0.082 53.012 53.050 -0.200 0.000 0.882 124 N CB 0.704 39.228 38.487 0.062 0.000 1.052 124 N HN 0.271 nan 8.380 nan 0.000 0.519 125 L N -0.273 120.435 121.223 -0.859 0.000 2.291 125 L HA 0.091 4.431 4.340 0.000 0.000 0.214 125 L C 1.925 178.351 176.870 -0.740 0.000 1.120 125 L CA 1.327 55.581 54.840 -0.976 0.000 0.799 125 L CB -0.904 40.249 42.059 -1.510 0.000 0.925 125 L HN -0.069 nan 8.230 nan 0.000 0.446 126 T N -2.720 111.346 114.554 -0.813 0.000 3.148 126 T HA 0.195 4.545 4.350 0.000 0.000 0.253 126 T C 0.325 174.760 174.700 -0.443 0.000 1.134 126 T CA -0.250 61.500 62.100 -0.584 0.000 1.051 126 T CB -0.725 67.871 68.868 -0.453 0.000 0.959 126 T HN 0.313 nan 8.240 nan 0.000 0.525 127 F N 1.236 121.115 119.950 -0.118 0.000 2.492 127 F HA 0.446 4.973 4.527 -0.000 0.000 0.327 127 F C 0.962 176.724 175.800 -0.064 0.000 1.079 127 F CA -1.455 56.503 58.000 -0.069 0.000 0.967 127 F CB 0.915 39.881 39.000 -0.056 0.000 1.169 127 F HN 0.043 nan 8.300 nan 0.000 0.472 128 N N 1.942 120.742 118.700 0.168 0.000 2.671 128 N HA -0.129 4.611 4.740 0.000 0.000 0.261 128 N C -2.606 172.983 175.510 0.131 0.000 1.053 128 N CA -0.660 52.453 53.050 0.104 0.000 0.732 128 N CB -0.268 38.255 38.487 0.059 0.000 0.887 128 N HN 0.171 nan 8.380 nan 0.000 0.546 129 P HA 0.035 nan 4.420 nan 0.000 0.256 129 P C -2.415 174.974 177.300 0.147 0.000 1.173 129 P CA -0.296 62.854 63.100 0.084 0.000 0.768 129 P CB 0.460 32.206 31.700 0.076 0.000 0.758 130 P HA 0.319 nan 4.420 nan 0.000 0.276 130 P C -0.254 177.027 177.300 -0.031 0.000 1.261 130 P CA -0.367 62.732 63.100 -0.003 0.000 0.800 130 P CB 1.059 32.725 31.700 -0.055 0.000 1.066 131 I N 0.656 121.175 120.570 -0.086 0.000 2.378 131 I HA 0.249 4.419 4.170 0.000 0.000 0.291 131 I C -0.324 176.012 176.117 0.364 0.000 0.992 131 I CA -0.869 60.484 61.300 0.089 0.000 1.154 131 I CB 1.046 39.046 38.000 0.000 0.000 1.315 131 I HN 0.245 nan 8.210 nan 0.000 0.448 132 Y N 4.465 124.901 120.300 0.226 0.000 2.335 132 Y HA 0.496 5.046 4.550 0.000 0.000 0.339 132 Y C 0.742 176.735 175.900 0.155 0.000 0.987 132 Y CA -1.865 56.383 58.100 0.246 0.000 1.140 132 Y CB 1.890 40.441 38.460 0.152 0.000 1.173 132 Y HN 0.602 nan 8.280 nan 0.000 0.486 133 G N 4.979 113.911 108.800 0.221 0.000 3.316 133 G HA2 0.457 4.417 3.960 0.000 0.000 0.255 133 G HA3 0.457 4.417 3.960 0.000 0.000 0.255 133 G C -0.081 174.672 174.900 -0.244 0.000 0.880 133 G CA 0.034 45.041 45.100 -0.156 0.000 1.956 133 G HN 0.779 nan 8.290 nan 0.000 0.634 134 A N 1.066 123.632 122.820 -0.423 0.000 2.279 134 A HA 0.605 4.925 4.320 0.000 0.000 0.303 134 A C 0.702 177.862 177.584 -0.706 0.000 1.108 134 A CA -0.313 51.309 52.037 -0.692 0.000 0.830 134 A CB 0.455 19.031 19.000 -0.707 0.000 1.106 134 A HN 0.495 nan 8.150 nan 0.000 0.493 135 D N -0.815 118.873 120.400 -1.187 0.000 2.835 135 D HA -0.125 4.515 4.640 0.000 0.000 0.230 135 D C -0.358 175.233 176.300 -1.181 0.000 1.130 135 D CA 1.172 54.285 54.000 -1.478 0.000 0.738 135 D CB -2.075 38.159 40.800 -0.944 0.000 1.090 135 D HN 0.333 nan 8.370 nan 0.000 0.433 136 V N 1.072 120.501 119.914 -0.808 0.000 2.432 136 V HA 0.121 4.241 4.120 0.000 0.000 0.271 136 V C 1.009 176.981 176.094 -0.204 0.000 1.046 136 V CA -0.822 61.251 62.300 -0.379 0.000 0.945 136 V CB 1.190 32.939 31.823 -0.123 0.000 0.992 136 V HN 0.114 nan 8.190 nan 0.000 0.471 137 N N 4.541 123.203 118.700 -0.064 0.000 2.429 137 N HA 0.383 5.123 4.740 0.000 0.000 0.271 137 N C 0.418 175.972 175.510 0.073 0.000 1.272 137 N CA 0.933 54.045 53.050 0.103 0.000 0.921 137 N CB 1.106 39.645 38.487 0.088 0.000 1.128 137 N HN 1.073 nan 8.380 nan 0.000 0.481 138 G N 0.748 109.604 108.800 0.093 0.000 2.336 138 G HA2 0.197 4.157 3.960 0.000 0.000 0.300 138 G HA3 0.197 4.157 3.960 0.000 0.000 0.300 138 G C -1.403 173.554 174.900 0.094 0.000 1.375 138 G CA -0.811 44.337 45.100 0.079 0.000 0.885 138 G HN 0.337 nan 8.290 nan 0.000 0.599 139 T N 0.055 114.674 114.554 0.108 0.000 2.887 139 T HA 0.603 4.953 4.350 0.000 0.000 0.288 139 T C 0.955 175.747 174.700 0.153 0.000 1.021 139 T CA -0.725 61.478 62.100 0.171 0.000 1.000 139 T CB 2.027 71.011 68.868 0.193 0.000 1.034 139 T HN 0.483 nan 8.240 nan 0.000 0.467 140 L N 0.231 121.538 121.223 0.141 0.000 2.628 140 L HA 0.293 4.633 4.340 0.000 0.000 0.229 140 L C -0.241 176.716 176.870 0.145 0.000 1.137 140 L CA -0.276 54.587 54.840 0.038 0.000 0.909 140 L CB -0.239 41.654 42.059 -0.276 0.000 1.137 140 L HN 0.612 nan 8.230 nan 0.000 0.470 141 Y N 1.498 121.883 120.300 0.141 0.000 2.425 141 Y HA 0.041 4.591 4.550 -0.000 0.000 0.331 141 Y C 0.996 176.912 175.900 0.028 0.000 1.157 141 Y CA -0.220 57.939 58.100 0.100 0.000 1.372 141 Y CB 0.280 38.797 38.460 0.095 0.000 1.253 141 Y HN 0.068 nan 8.280 nan 0.000 0.536 142 E N 1.214 121.469 120.200 0.093 0.000 2.383 142 E HA -0.005 4.345 4.350 0.000 0.000 0.264 142 E C 0.997 177.660 176.600 0.105 0.000 1.050 142 E CA -0.235 56.225 56.400 0.100 0.000 0.896 142 E CB 0.892 30.680 29.700 0.146 0.000 0.982 142 E HN 0.461 nan 8.360 nan 0.000 0.424 143 K N 1.131 121.624 120.400 0.155 0.000 2.113 143 K HA -0.176 4.144 4.320 0.000 0.000 0.208 143 K C 1.785 178.449 176.600 0.107 0.000 1.047 143 K CA 1.946 58.305 56.287 0.120 0.000 0.928 143 K CB -0.677 31.890 32.500 0.112 0.000 0.716 143 K HN 0.610 nan 8.250 nan 0.000 0.446 144 H N -1.269 117.830 119.070 0.048 0.000 2.548 144 H HA 0.170 4.726 4.556 0.000 0.000 0.265 144 H C 0.438 175.812 175.328 0.076 0.000 0.969 144 H CA 0.134 56.209 56.048 0.046 0.000 1.155 144 H CB -0.712 29.066 29.762 0.028 0.000 1.394 144 H HN 0.028 nan 8.280 nan 0.000 0.570 145 V N 3.640 123.278 119.914 -0.460 0.000 2.421 145 V HA -0.058 4.062 4.120 0.000 0.000 0.271 145 V C 0.588 176.708 176.094 0.043 0.000 1.031 145 V CA 0.356 62.525 62.300 -0.219 0.000 1.032 145 V CB 0.970 32.758 31.823 -0.057 0.000 1.009 145 V HN 0.350 nan 8.190 nan 0.000 0.477 146 D N 2.838 123.296 120.400 0.097 0.000 2.346 146 D HA 0.057 4.697 4.640 0.000 0.000 0.206 146 D C 0.524 176.870 176.300 0.077 0.000 1.001 146 D CA 0.412 54.453 54.000 0.069 0.000 0.871 146 D CB 0.571 41.409 40.800 0.064 0.000 0.943 146 D HN 0.631 nan 8.370 nan 0.000 0.518 147 E N -0.182 120.154 120.200 0.227 0.000 2.174 147 E HA 0.196 4.546 4.350 0.000 0.000 0.282 147 E C -0.540 176.154 176.600 0.158 0.000 0.992 147 E CA -0.582 55.894 56.400 0.126 0.000 0.803 147 E CB 0.503 30.291 29.700 0.145 0.000 1.090 147 E HN -0.029 nan 8.360 nan 0.000 0.396 148 W N 1.477 122.452 121.300 -0.542 0.000 5.538 148 W HA -0.264 4.396 4.660 -0.000 0.000 0.377 148 W C 0.048 176.350 176.519 -0.362 0.000 1.406 148 W CA 0.250 57.196 57.345 -0.666 0.000 0.940 148 W CB -1.591 27.261 29.460 -1.013 0.000 2.536 148 W HN 0.461 nan 8.180 nan 0.000 1.504 149 N N 1.738 120.280 118.700 -0.264 0.000 2.399 149 N HA 0.120 4.860 4.740 0.000 0.000 0.259 149 N C 1.228 176.322 175.510 -0.694 0.000 1.160 149 N CA 0.226 52.931 53.050 -0.575 0.000 0.946 149 N CB 0.191 38.484 38.487 -0.325 0.000 1.156 149 N HN 0.269 nan 8.380 nan 0.000 0.489 150 I N 1.897 121.971 120.570 -0.827 0.000 2.423 150 I HA -0.208 3.962 4.170 0.000 0.000 0.254 150 I C 1.959 177.872 176.117 -0.341 0.000 1.151 150 I CA 1.118 62.152 61.300 -0.443 0.000 1.421 150 I CB -0.125 37.798 38.000 -0.128 0.000 1.079 150 I HN 0.546 nan 8.210 nan 0.000 0.431 151 G N 1.327 109.913 108.800 -0.357 0.000 2.813 151 G HA2 -0.058 3.902 3.960 0.000 0.000 0.209 151 G HA3 -0.058 3.902 3.960 0.000 0.000 0.209 151 G C 0.770 175.545 174.900 -0.208 0.000 1.150 151 G CA -0.157 44.816 45.100 -0.213 0.000 0.785 151 G HN 0.556 nan 8.290 nan 0.000 0.535 152 R N -0.725 119.607 120.500 -0.279 0.000 2.994 152 R HA 0.309 4.649 4.340 0.000 0.000 0.219 152 R C 0.040 176.139 176.300 -0.335 0.000 1.645 152 R CA -0.475 55.478 56.100 -0.244 0.000 1.362 152 R CB -0.742 29.456 30.300 -0.170 0.000 1.572 152 R HN 0.058 nan 8.270 nan 0.000 0.659 153 L N 0.839 121.803 121.223 -0.432 0.000 2.313 153 L HA 0.164 4.504 4.340 0.000 0.000 0.214 153 L C 0.512 177.126 176.870 -0.426 0.000 1.119 153 L CA 0.362 54.810 54.840 -0.652 0.000 0.809 153 L CB -0.197 41.271 42.059 -0.985 0.000 0.933 153 L HN 0.585 nan 8.230 nan 0.000 0.449 154 R N -0.298 120.045 120.500 -0.262 0.000 3.656 154 R HA -0.137 4.203 4.340 0.000 0.000 0.297 154 R C 0.414 176.651 176.300 -0.106 0.000 1.166 154 R CA 0.690 56.698 56.100 -0.154 0.000 0.799 154 R CB -2.576 27.642 30.300 -0.137 0.000 1.285 154 R HN 0.516 nan 8.270 nan 0.000 0.477 155 T N -2.285 112.208 114.554 -0.103 0.000 2.810 155 T HA 0.510 4.860 4.350 0.000 0.000 0.277 155 T C 1.667 176.383 174.700 0.026 0.000 0.973 155 T CA -0.337 61.740 62.100 -0.039 0.000 0.949 155 T CB 0.951 69.811 68.868 -0.012 0.000 1.075 155 T HN 0.328 nan 8.240 nan 0.000 0.537 156 I N -0.818 119.798 120.570 0.076 0.000 3.001 156 I HA 0.101 4.271 4.170 0.000 0.000 0.268 156 I C 2.201 178.506 176.117 0.314 0.000 1.267 156 I CA 0.583 62.010 61.300 0.210 0.000 1.472 156 I CB -0.525 37.631 38.000 0.260 0.000 1.089 156 I HN 0.496 nan 8.210 nan 0.000 0.468 157 L N 1.596 122.905 121.223 0.143 0.000 2.189 157 L HA -0.234 4.106 4.340 0.000 0.000 0.214 157 L C 1.623 178.575 176.870 0.137 0.000 1.097 157 L CA 1.772 56.677 54.840 0.108 0.000 0.764 157 L CB -0.589 41.414 42.059 -0.093 0.000 0.900 157 L HN 0.358 nan 8.230 nan 0.000 0.436 158 D N -0.135 120.311 120.400 0.076 0.000 2.311 158 D HA -0.190 4.450 4.640 0.000 0.000 0.212 158 D C 2.187 178.512 176.300 0.042 0.000 0.972 158 D CA 0.689 54.711 54.000 0.037 0.000 0.887 158 D CB -0.136 40.665 40.800 0.002 0.000 0.915 158 D HN 0.355 nan 8.370 nan 0.000 0.497 159 L N 0.030 121.295 121.223 0.071 0.000 2.265 159 L HA -0.151 4.189 4.340 0.000 0.000 0.215 159 L C 2.143 178.969 176.870 -0.073 0.000 1.117 159 L CA 0.398 55.206 54.840 -0.053 0.000 0.782 159 L CB -0.080 41.843 42.059 -0.226 0.000 0.914 159 L HN 0.009 nan 8.230 nan 0.000 0.441 160 V N -0.538 119.405 119.914 0.048 0.000 2.244 160 V HA -0.265 3.855 4.120 0.000 0.000 0.244 160 V C 2.535 178.648 176.094 0.033 0.000 1.042 160 V CA 1.895 64.241 62.300 0.077 0.000 1.006 160 V CB -0.457 31.468 31.823 0.170 0.000 0.641 160 V HN 0.454 nan 8.190 nan 0.000 0.446 161 E N 0.564 120.779 120.200 0.025 0.000 2.077 161 E HA -0.225 4.125 4.350 0.000 0.000 0.193 161 E C 2.468 179.065 176.600 -0.005 0.000 0.989 161 E CA 1.774 58.179 56.400 0.008 0.000 0.800 161 E CB -0.097 29.602 29.700 -0.001 0.000 0.746 161 E HN 0.388 nan 8.360 nan 0.000 0.452 162 K N 0.725 121.116 120.400 -0.014 0.000 2.020 162 K HA -0.171 4.149 4.320 0.000 0.000 0.212 162 K C 1.912 178.494 176.600 -0.031 0.000 1.050 162 K CA 1.824 58.096 56.287 -0.025 0.000 0.929 162 K CB -0.374 32.107 32.500 -0.032 0.000 0.714 162 K HN 0.274 nan 8.250 nan 0.000 0.443 163 E N -0.120 120.055 120.200 -0.042 0.000 2.216 163 E HA -0.026 4.324 4.350 0.000 0.000 0.192 163 E C 2.036 178.625 176.600 -0.017 0.000 0.988 163 E CA 1.652 58.027 56.400 -0.042 0.000 0.834 163 E CB 0.122 29.782 29.700 -0.067 0.000 0.772 163 E HN 0.736 nan 8.360 nan 0.000 0.479 164 S N -2.336 113.362 115.700 -0.004 0.000 2.631 164 S HA 0.328 4.798 4.470 0.000 0.000 0.246 164 S C 1.566 176.174 174.600 0.012 0.000 1.068 164 S CA 0.597 58.804 58.200 0.011 0.000 0.995 164 S CB 1.132 64.349 63.200 0.028 0.000 0.944 164 S HN 0.237 nan 8.310 nan 0.000 0.529 165 G N 1.660 110.465 108.800 0.008 0.000 2.176 165 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 165 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 165 G C 0.004 174.911 174.900 0.012 0.000 0.979 165 G CA 0.161 45.265 45.100 0.007 0.000 0.641 165 G HN 0.603 nan 8.290 nan 0.000 0.530 166 I N 2.161 122.743 120.570 0.020 0.000 2.452 166 I HA 0.286 4.456 4.170 0.000 0.000 0.287 166 I C 0.567 176.696 176.117 0.019 0.000 1.079 166 I CA 0.278 61.593 61.300 0.026 0.000 1.387 166 I CB 1.118 39.142 38.000 0.041 0.000 1.404 166 I HN -0.000 nan 8.210 nan 0.000 0.522 167 T N 7.843 122.404 114.554 0.012 0.000 2.767 167 T HA 0.563 4.913 4.350 0.000 0.000 0.284 167 T C -0.069 174.631 174.700 0.001 0.000 0.973 167 T CA -0.302 61.798 62.100 0.000 0.000 0.996 167 T CB 0.515 69.381 68.868 -0.003 0.000 0.927 167 T HN 0.275 nan 8.240 nan 0.000 0.456 168 I N 3.578 124.138 120.570 -0.016 0.000 2.390 168 I HA 0.283 4.453 4.170 0.000 0.000 0.283 168 I C 0.502 176.570 176.117 -0.083 0.000 1.016 168 I CA -0.748 60.538 61.300 -0.024 0.000 1.151 168 I CB 1.389 39.382 38.000 -0.012 0.000 1.293 168 I HN 0.508 nan 8.210 nan 0.000 0.458 169 E N 4.398 124.555 120.200 -0.070 0.000 2.465 169 E HA 0.145 4.495 4.350 0.000 0.000 0.260 169 E C 1.199 177.487 176.600 -0.520 0.000 0.980 169 E CA 0.939 57.250 56.400 -0.148 0.000 0.927 169 E CB 0.574 30.315 29.700 0.069 0.000 0.934 169 E HN 0.944 nan 8.360 nan 0.000 0.459 170 G N 1.842 110.062 108.800 -0.967 0.000 2.284 170 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 170 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 170 G C 0.865 175.464 174.900 -0.502 0.000 0.997 170 G CA 0.495 44.781 45.100 -1.356 0.000 0.621 170 G HN 0.431 nan 8.290 nan 0.000 0.534 171 V N 1.384 121.108 119.914 -0.317 0.000 2.484 171 V HA 0.108 4.228 4.120 0.000 0.000 0.236 171 V C 1.901 177.906 176.094 -0.147 0.000 1.062 171 V CA 1.981 64.175 62.300 -0.176 0.000 1.081 171 V CB -0.112 31.642 31.823 -0.114 0.000 0.751 171 V HN 0.647 nan 8.190 nan 0.000 0.484 172 N N 0.967 119.592 118.700 -0.124 0.000 2.238 172 N HA 0.053 4.793 4.740 0.000 0.000 0.222 172 N C 0.109 175.556 175.510 -0.106 0.000 1.133 172 N CA 0.424 53.414 53.050 -0.099 0.000 0.854 172 N CB 0.033 38.485 38.487 -0.059 0.000 1.041 172 N HN 0.600 nan 8.380 nan 0.000 0.510 173 T N -3.268 111.201 114.554 -0.142 0.000 2.906 173 T HA 0.626 4.976 4.350 0.000 0.000 0.295 173 T C -3.347 171.263 174.700 -0.149 0.000 1.075 173 T CA -1.978 60.049 62.100 -0.122 0.000 1.005 173 T CB 2.720 71.534 68.868 -0.090 0.000 1.136 173 T HN -0.187 nan 8.240 nan 0.000 0.498 174 P HA 0.347 nan 4.420 nan 0.000 0.281 174 P C -1.289 176.062 177.300 0.085 0.000 1.249 174 P CA -0.569 62.525 63.100 -0.011 0.000 0.810 174 P CB 0.453 32.175 31.700 0.037 0.000 1.008 175 Y N 0.629 120.909 120.300 -0.032 0.000 2.429 175 Y HA 0.440 4.990 4.550 -0.000 0.000 0.342 175 Y C 0.374 176.149 175.900 -0.207 0.000 1.004 175 Y CA -1.336 56.661 58.100 -0.172 0.000 1.075 175 Y CB 1.866 40.159 38.460 -0.279 0.000 1.214 175 Y HN 0.035 nan 8.280 nan 0.000 0.455 176 L N 3.353 124.451 121.223 -0.208 0.000 2.334 176 L HA 0.403 4.743 4.340 0.000 0.000 0.275 176 L C -1.490 174.965 176.870 -0.691 0.000 1.036 176 L CA -0.849 53.785 54.840 -0.345 0.000 0.807 176 L CB 1.144 43.025 42.059 -0.298 0.000 1.231 176 L HN 0.546 nan 8.230 nan 0.000 0.438 177 Y N 1.619 121.615 120.300 -0.506 0.000 2.349 177 Y HA 0.394 4.944 4.550 0.000 0.000 0.324 177 Y C -0.720 174.858 175.900 -0.537 0.000 1.005 177 Y CA -0.536 57.290 58.100 -0.457 0.000 1.240 177 Y CB 1.080 39.350 38.460 -0.316 0.000 1.117 177 Y HN 0.257 nan 8.280 nan 0.000 0.463 178 F N 2.121 121.993 119.950 -0.130 0.000 2.404 178 F HA 0.606 5.133 4.527 0.000 0.000 0.358 178 F C 0.978 176.869 175.800 0.152 0.000 1.120 178 F CA -0.697 57.204 58.000 -0.165 0.000 1.144 178 F CB 0.915 39.620 39.000 -0.492 0.000 1.133 178 F HN 0.532 nan 8.300 nan 0.000 0.495 179 G N 3.566 112.621 108.800 0.425 0.000 2.491 179 G HA2 0.768 4.728 3.960 0.000 0.000 0.327 179 G HA3 0.768 4.728 3.960 0.000 0.000 0.327 179 G C -0.978 174.271 174.900 0.582 0.000 1.189 179 G CA -0.966 44.400 45.100 0.443 0.000 0.956 179 G HN 0.662 nan 8.290 nan 0.000 0.491 180 M N -0.500 119.326 119.600 0.377 0.000 2.664 180 M HA 0.503 4.983 4.480 0.000 0.000 0.279 180 M C -0.661 175.798 176.300 0.265 0.000 1.275 180 M CA -1.163 54.344 55.300 0.345 0.000 0.829 180 M CB 2.348 35.042 32.600 0.155 0.000 1.727 180 M HN 0.669 nan 8.290 nan 0.000 0.459 181 W N 3.433 124.820 121.300 0.145 0.000 2.435 181 W HA -0.006 4.653 4.660 -0.000 0.000 0.337 181 W C 0.096 176.657 176.519 0.069 0.000 1.300 181 W CA 1.168 58.582 57.345 0.114 0.000 1.298 181 W CB 0.421 29.946 29.460 0.109 0.000 1.217 181 W HN 1.061 nan 8.180 nan 0.000 0.565 182 K N 2.003 121.987 120.400 -0.693 0.000 3.548 182 K HA -0.202 4.118 4.320 0.000 0.000 0.296 182 K C 0.313 176.653 176.600 -0.433 0.000 1.324 182 K CA 1.341 57.042 56.287 -0.976 0.000 0.976 182 K CB -1.641 30.012 32.500 -1.411 0.000 1.294 182 K HN 0.654 nan 8.250 nan 0.000 0.464 183 T N -0.245 114.110 114.554 -0.332 0.000 2.919 183 T HA 0.499 4.849 4.350 0.000 0.000 0.302 183 T C 0.218 174.688 174.700 -0.385 0.000 1.031 183 T CA 0.025 61.877 62.100 -0.413 0.000 1.127 183 T CB 1.555 69.977 68.868 -0.742 0.000 0.952 183 T HN 0.310 nan 8.240 nan 0.000 0.540 184 S N 1.099 116.637 115.700 -0.270 0.000 2.627 184 S HA 0.787 5.257 4.470 0.000 0.000 0.283 184 S C -0.962 173.677 174.600 0.064 0.000 1.127 184 S CA -1.301 56.802 58.200 -0.161 0.000 0.863 184 S CB 1.222 64.338 63.200 -0.140 0.000 1.121 184 S HN 0.912 nan 8.310 nan 0.000 0.479 185 F N -0.362 119.528 119.950 -0.100 0.000 2.493 185 F HA 0.932 5.459 4.527 0.000 0.000 0.329 185 F C 0.129 175.889 175.800 -0.066 0.000 1.126 185 F CA -1.324 56.643 58.000 -0.054 0.000 0.937 185 F CB 0.687 39.633 39.000 -0.090 0.000 1.146 185 F HN 0.851 nan 8.300 nan 0.000 0.442 186 A N 2.766 125.642 122.820 0.092 0.000 2.327 186 A HA 0.259 4.579 4.320 0.000 0.000 0.255 186 A C -0.872 176.792 177.584 0.133 0.000 1.099 186 A CA -0.599 51.480 52.037 0.071 0.000 0.801 186 A CB 0.206 19.284 19.000 0.130 0.000 1.062 186 A HN 0.897 nan 8.150 nan 0.000 0.496 187 W N 2.139 123.550 121.300 0.184 0.000 2.489 187 W HA 0.340 5.000 4.660 0.000 0.000 0.327 187 W C 0.831 177.501 176.519 0.251 0.000 1.436 187 W CA 1.196 58.644 57.345 0.172 0.000 1.315 187 W CB 0.199 29.697 29.460 0.063 0.000 1.373 187 W HN 0.754 nan 8.180 nan 0.000 0.557 188 H N 0.722 119.962 119.070 0.283 0.000 3.017 188 H HA 0.535 5.091 4.556 0.000 0.000 0.346 188 H C -0.511 174.697 175.328 -0.199 0.000 1.286 188 H CA -0.934 55.192 56.048 0.130 0.000 1.120 188 H CB 0.873 30.643 29.762 0.014 0.000 1.860 188 H HN 0.214 nan 8.280 nan 0.000 0.542 189 T N -0.860 113.424 114.554 -0.450 0.000 2.923 189 T HA 0.325 4.675 4.350 0.000 0.000 0.281 189 T C 0.136 174.832 174.700 -0.006 0.000 0.995 189 T CA -0.979 60.852 62.100 -0.448 0.000 0.985 189 T CB 1.675 70.195 68.868 -0.580 0.000 1.114 189 T HN 0.529 nan 8.240 nan 0.000 0.548 190 E N 1.201 121.441 120.200 0.067 0.000 2.392 190 E HA 0.130 4.480 4.350 0.000 0.000 0.259 190 E C -0.172 176.495 176.600 0.111 0.000 1.108 190 E CA -0.345 56.141 56.400 0.143 0.000 0.916 190 E CB 0.285 30.017 29.700 0.053 0.000 0.989 190 E HN 0.599 nan 8.360 nan 0.000 0.432 191 D N 2.201 122.662 120.400 0.101 0.000 2.533 191 D HA -0.106 4.534 4.640 0.000 0.000 0.236 191 D C 1.019 177.386 176.300 0.112 0.000 1.137 191 D CA 0.613 54.670 54.000 0.095 0.000 0.867 191 D CB 0.356 41.195 40.800 0.066 0.000 1.170 191 D HN 0.293 nan 8.370 nan 0.000 0.474 192 M N 1.302 121.007 119.600 0.174 0.000 2.762 192 M HA -0.264 4.216 4.480 0.000 0.000 0.190 192 M C -0.254 176.297 176.300 0.418 0.000 0.586 192 M CA 0.703 56.178 55.300 0.290 0.000 0.620 192 M CB -1.751 31.075 32.600 0.377 0.000 2.269 192 M HN 0.511 nan 8.290 nan 0.000 0.563 193 D N -0.167 120.395 120.400 0.270 0.000 2.751 193 D HA -0.181 4.459 4.640 0.000 0.000 0.233 193 D C 0.241 176.683 176.300 0.237 0.000 1.149 193 D CA 0.788 54.937 54.000 0.248 0.000 0.682 193 D CB -1.223 39.775 40.800 0.329 0.000 1.068 193 D HN 0.532 nan 8.370 nan 0.000 0.429 194 L N -0.510 120.719 121.223 0.010 0.000 2.476 194 L HA 0.144 4.484 4.340 0.000 0.000 0.255 194 L C 1.169 177.815 176.870 -0.373 0.000 1.218 194 L CA -0.333 54.265 54.840 -0.403 0.000 0.819 194 L CB 0.197 41.940 42.059 -0.527 0.000 1.119 194 L HN -0.042 nan 8.230 nan 0.000 0.485 195 Y N -0.270 119.606 120.300 -0.706 0.000 2.314 195 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 195 Y C 0.653 176.142 175.900 -0.685 0.000 1.266 195 Y CA -0.282 57.296 58.100 -0.870 0.000 1.391 195 Y CB 0.993 38.352 38.460 -1.836 0.000 1.306 195 Y HN 0.498 nan 8.280 nan 0.000 0.558 196 S N 2.252 117.789 115.700 -0.272 0.000 2.570 196 S HA 0.722 5.192 4.470 0.000 0.000 0.286 196 S C -1.242 173.428 174.600 0.117 0.000 1.099 196 S CA -0.839 57.330 58.200 -0.051 0.000 0.913 196 S CB 1.484 64.690 63.200 0.009 0.000 1.085 196 S HN 0.686 nan 8.310 nan 0.000 0.480 197 I N 2.508 123.225 120.570 0.244 0.000 2.530 197 I HA 0.579 4.749 4.170 0.000 0.000 0.297 197 I C -1.298 174.969 176.117 0.250 0.000 1.011 197 I CA -0.654 60.810 61.300 0.273 0.000 1.107 197 I CB 1.683 39.820 38.000 0.227 0.000 1.285 197 I HN 0.845 nan 8.210 nan 0.000 0.436 198 N N 6.213 125.092 118.700 0.298 0.000 2.519 198 N HA 0.199 4.939 4.740 0.000 0.000 0.291 198 N C -2.239 173.433 175.510 0.270 0.000 1.107 198 N CA -0.328 52.877 53.050 0.258 0.000 0.904 198 N CB 1.641 40.269 38.487 0.236 0.000 1.500 198 N HN 0.555 nan 8.380 nan 0.000 0.510 199 Y N 3.567 123.888 120.300 0.035 0.000 2.352 199 Y HA 0.519 5.069 4.550 -0.000 0.000 0.339 199 Y C -0.985 174.719 175.900 -0.326 0.000 0.992 199 Y CA -0.993 56.925 58.100 -0.305 0.000 1.100 199 Y CB 1.094 39.274 38.460 -0.468 0.000 1.192 199 Y HN 0.458 nan 8.280 nan 0.000 0.458 200 L N 7.285 127.941 121.223 -0.944 0.000 2.302 200 L HA 0.258 4.598 4.340 0.000 0.000 0.285 200 L C 0.995 177.227 176.870 -1.063 0.000 1.090 200 L CA 0.303 54.691 54.840 -0.753 0.000 0.866 200 L CB -0.297 41.473 42.059 -0.481 0.000 1.244 200 L HN 0.828 nan 8.230 nan 0.000 0.435 201 H N 4.953 123.563 119.070 -0.767 0.000 2.352 201 H HA -0.066 4.490 4.556 0.000 0.000 0.299 201 H C -0.115 174.846 175.328 -0.612 0.000 1.097 201 H CA 2.002 57.673 56.048 -0.628 0.000 1.311 201 H CB 0.069 29.451 29.762 -0.633 0.000 1.377 201 H HN 0.582 nan 8.280 nan 0.000 0.504 202 F N -3.101 116.598 119.950 -0.419 0.000 2.770 202 F HA 0.513 5.040 4.527 0.000 0.000 0.313 202 F C 0.226 175.868 175.800 -0.264 0.000 1.154 202 F CA -0.468 57.324 58.000 -0.348 0.000 0.923 202 F CB 0.809 39.562 39.000 -0.410 0.000 1.301 202 F HN 0.323 nan 8.300 nan 0.000 0.449 203 G N 0.911 109.826 108.800 0.193 0.000 2.500 203 G HA2 0.170 4.130 3.960 0.000 0.000 0.209 203 G HA3 0.170 4.130 3.960 0.000 0.000 0.209 203 G C -1.240 173.695 174.900 0.059 0.000 1.283 203 G CA -0.505 44.685 45.100 0.150 0.000 0.960 203 G HN 0.884 nan 8.290 nan 0.000 0.528 204 E N 1.179 121.431 120.200 0.088 0.000 2.392 204 E HA 0.459 4.809 4.350 0.000 0.000 0.256 204 E C -1.949 174.626 176.600 -0.042 0.000 1.145 204 E CA -1.295 55.160 56.400 0.091 0.000 0.929 204 E CB 0.112 29.947 29.700 0.225 0.000 0.998 204 E HN 0.288 nan 8.360 nan 0.000 0.442 205 P HA 0.102 nan 4.420 nan 0.000 0.272 205 P C -0.548 176.477 177.300 -0.458 0.000 1.240 205 P CA 0.009 62.854 63.100 -0.425 0.000 0.791 205 P CB 0.502 31.776 31.700 -0.710 0.000 0.978 206 K N 0.960 121.175 120.400 -0.308 0.000 2.358 206 K HA 0.450 4.770 4.320 0.000 0.000 0.260 206 K C -0.923 175.551 176.600 -0.211 0.000 0.956 206 K CA -0.349 55.812 56.287 -0.211 0.000 0.834 206 K CB 0.676 33.141 32.500 -0.057 0.000 1.102 206 K HN 0.299 nan 8.250 nan 0.000 0.431 207 S N 3.082 118.511 115.700 -0.451 0.000 2.525 207 S HA 0.487 4.957 4.470 0.000 0.000 0.290 207 S C -1.415 172.824 174.600 -0.602 0.000 1.152 207 S CA -0.606 57.317 58.200 -0.461 0.000 1.072 207 S CB 0.424 63.300 63.200 -0.540 0.000 1.027 207 S HN 0.452 nan 8.310 nan 0.000 0.500 208 W N 1.654 122.681 121.300 -0.456 0.000 2.844 208 W HA 0.614 5.274 4.660 -0.000 0.000 0.340 208 W C -1.074 175.203 176.519 -0.405 0.000 1.093 208 W CA -0.646 56.528 57.345 -0.284 0.000 1.212 208 W CB 0.758 30.201 29.460 -0.029 0.000 1.422 208 W HN 0.548 nan 8.180 nan 0.000 0.515 209 Y N 1.212 121.652 120.300 0.233 0.000 2.524 209 Y HA 0.637 5.187 4.550 -0.000 0.000 0.344 209 Y C 0.343 176.485 175.900 0.405 0.000 1.012 209 Y CA -0.998 57.300 58.100 0.329 0.000 1.068 209 Y CB 2.446 41.050 38.460 0.241 0.000 1.249 209 Y HN 0.292 nan 8.280 nan 0.000 0.468 210 S N 0.401 116.543 115.700 0.735 0.000 2.536 210 S HA 0.788 5.258 4.470 0.000 0.000 0.271 210 S C -1.935 173.049 174.600 0.639 0.000 1.134 210 S CA -0.772 57.822 58.200 0.658 0.000 0.897 210 S CB 1.393 64.859 63.200 0.444 0.000 1.094 210 S HN 0.387 nan 8.310 nan 0.000 0.473 211 V N 3.140 123.389 119.914 0.559 0.000 2.448 211 V HA 0.535 4.655 4.120 0.000 0.000 0.295 211 V C -2.457 173.801 176.094 0.275 0.000 1.025 211 V CA -2.174 60.346 62.300 0.366 0.000 0.859 211 V CB 1.640 33.586 31.823 0.205 0.000 0.988 211 V HN 0.799 nan 8.190 nan 0.000 0.431 212 P HA 0.100 nan 4.420 nan 0.000 0.264 212 P C -2.076 175.279 177.300 0.092 0.000 1.183 212 P CA -0.838 62.359 63.100 0.163 0.000 0.763 212 P CB 0.160 31.994 31.700 0.223 0.000 0.807 213 P HA -0.215 nan 4.420 nan 0.000 0.217 213 P C 0.980 178.079 177.300 -0.334 0.000 1.148 213 P CA 1.585 64.641 63.100 -0.074 0.000 0.834 213 P CB -0.105 31.592 31.700 -0.005 0.000 0.783 214 E N -2.133 117.887 120.200 -0.299 0.000 2.347 214 E HA -0.135 4.215 4.350 0.000 0.000 0.196 214 E C 1.117 177.447 176.600 -0.450 0.000 1.008 214 E CA 0.684 56.872 56.400 -0.353 0.000 0.852 214 E CB -0.205 29.300 29.700 -0.324 0.000 0.783 214 E HN 0.534 nan 8.360 nan 0.000 0.505 215 H N -1.690 117.389 119.070 0.014 0.000 2.784 215 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 215 H C 1.799 177.149 175.328 0.037 0.000 1.112 215 H CA 0.443 56.512 56.048 0.034 0.000 1.162 215 H CB 0.685 30.463 29.762 0.027 0.000 1.586 215 H HN 0.178 nan 8.280 nan 0.000 0.548 216 G N 1.871 110.756 108.800 0.143 0.000 2.513 216 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 216 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 216 G C 1.789 176.797 174.900 0.180 0.000 1.160 216 G CA 0.932 46.118 45.100 0.143 0.000 0.767 216 G HN 0.214 nan 8.290 nan 0.000 0.571 217 K N -0.252 120.307 120.400 0.265 0.000 2.288 217 K HA 0.111 4.431 4.320 0.000 0.000 0.201 217 K C 2.421 179.055 176.600 0.057 0.000 1.048 217 K CA 0.706 57.102 56.287 0.183 0.000 0.956 217 K CB -0.075 32.518 32.500 0.156 0.000 0.746 217 K HN 0.319 nan 8.250 nan 0.000 0.461 218 R N 0.121 120.650 120.500 0.048 0.000 2.075 218 R HA -0.054 4.286 4.340 0.000 0.000 0.232 218 R C 1.984 178.223 176.300 -0.102 0.000 1.126 218 R CA 1.003 57.103 56.100 0.000 0.000 0.963 218 R CB -0.340 29.999 30.300 0.066 0.000 0.858 218 R HN 0.144 nan 8.270 nan 0.000 0.435 219 L N 1.274 122.394 121.223 -0.172 0.000 2.017 219 L HA -0.147 4.193 4.340 0.000 0.000 0.208 219 L C 1.749 178.402 176.870 -0.361 0.000 1.073 219 L CA 1.919 56.545 54.840 -0.356 0.000 0.745 219 L CB -0.314 41.396 42.059 -0.582 0.000 0.894 219 L HN 0.274 nan 8.230 nan 0.000 0.432 220 E N -0.663 119.354 120.200 -0.305 0.000 2.085 220 E HA -0.306 4.044 4.350 0.000 0.000 0.194 220 E C 2.296 178.837 176.600 -0.099 0.000 0.994 220 E CA 1.405 57.688 56.400 -0.195 0.000 0.801 220 E CB -0.306 29.367 29.700 -0.045 0.000 0.743 220 E HN 0.460 nan 8.360 nan 0.000 0.453 221 R N 0.806 121.251 120.500 -0.091 0.000 2.081 221 R HA -0.181 4.159 4.340 0.000 0.000 0.235 221 R C 2.402 178.588 176.300 -0.189 0.000 1.131 221 R CA 0.999 57.042 56.100 -0.095 0.000 0.960 221 R CB -0.231 30.021 30.300 -0.079 0.000 0.856 221 R HN 0.121 nan 8.270 nan 0.000 0.436 222 L N 0.815 121.876 121.223 -0.270 0.000 1.976 222 L HA -0.104 4.236 4.340 0.000 0.000 0.209 222 L C 2.413 179.029 176.870 -0.423 0.000 1.071 222 L CA 2.269 56.817 54.840 -0.487 0.000 0.746 222 L CB -0.830 40.959 42.059 -0.451 0.000 0.890 222 L HN 0.286 nan 8.230 nan 0.000 0.432 223 A N -0.767 121.988 122.820 -0.107 0.000 1.917 223 A HA -0.297 4.023 4.320 0.000 0.000 0.219 223 A C 2.342 180.209 177.584 0.472 0.000 1.182 223 A CA 2.291 54.495 52.037 0.279 0.000 0.633 223 A CB -0.621 18.457 19.000 0.131 0.000 0.819 223 A HN 0.525 nan 8.150 nan 0.000 0.448 224 K N -1.101 119.465 120.400 0.276 0.000 2.147 224 K HA -0.081 4.239 4.320 0.000 0.000 0.205 224 K C 2.080 178.703 176.600 0.038 0.000 1.049 224 K CA 0.984 57.423 56.287 0.253 0.000 0.936 224 K CB -0.362 32.238 32.500 0.166 0.000 0.722 224 K HN 0.495 nan 8.250 nan 0.000 0.446 225 G N 0.140 108.862 108.800 -0.130 0.000 2.403 225 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 225 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 225 G C 1.284 176.041 174.900 -0.239 0.000 1.154 225 G CA 0.241 45.194 45.100 -0.246 0.000 0.784 225 G HN 0.183 nan 8.290 nan 0.000 0.538 226 F N -0.679 119.120 119.950 -0.251 0.000 2.293 226 F HA 0.240 4.766 4.527 -0.000 0.000 0.297 226 F C 0.521 175.847 175.800 -0.791 0.000 1.089 226 F CA 0.088 57.758 58.000 -0.551 0.000 1.377 226 F CB 0.240 38.820 39.000 -0.699 0.000 1.051 226 F HN -0.015 nan 8.300 nan 0.000 0.511 227 F N 0.323 120.315 119.950 0.070 0.000 2.523 227 F HA 0.302 4.829 4.527 0.000 0.000 0.322 227 F C -1.888 173.759 175.800 -0.255 0.000 1.361 227 F CA -2.192 55.728 58.000 -0.133 0.000 1.151 227 F CB 0.080 38.915 39.000 -0.276 0.000 1.391 227 F HN -0.236 nan 8.300 nan 0.000 0.566 228 P HA -0.065 nan 4.420 nan 0.000 0.221 228 P C 1.727 178.987 177.300 -0.067 0.000 1.150 228 P CA 1.143 64.210 63.100 -0.055 0.000 0.800 228 P CB 0.339 32.013 31.700 -0.043 0.000 0.787 229 G N 0.187 108.954 108.800 -0.056 0.000 2.402 229 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 229 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 229 G C 1.719 176.569 174.900 -0.084 0.000 1.162 229 G CA 0.744 45.819 45.100 -0.042 0.000 0.777 229 G HN 0.211 nan 8.290 nan 0.000 0.539 230 S N 1.246 116.825 115.700 -0.202 0.000 2.368 230 S HA -0.026 4.444 4.470 0.000 0.000 0.225 230 S C 2.798 177.204 174.600 -0.324 0.000 1.030 230 S CA 1.169 59.155 58.200 -0.356 0.000 0.999 230 S CB -0.430 62.255 63.200 -0.858 0.000 0.844 230 S HN 0.574 nan 8.310 nan 0.000 0.459 231 A N 1.164 123.758 122.820 -0.377 0.000 1.940 231 A HA -0.163 4.157 4.320 0.000 0.000 0.219 231 A C 2.327 179.939 177.584 0.047 0.000 1.176 231 A CA 2.187 54.219 52.037 -0.008 0.000 0.631 231 A CB -1.311 17.717 19.000 0.047 0.000 0.814 231 A HN 0.608 nan 8.150 nan 0.000 0.446 232 Q N -1.087 118.716 119.800 0.004 0.000 2.245 232 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 232 Q C 2.222 178.249 176.000 0.045 0.000 0.955 232 Q CA 1.796 57.616 55.803 0.027 0.000 0.870 232 Q CB -0.995 27.750 28.738 0.012 0.000 0.945 232 Q HN 0.697 nan 8.270 nan 0.000 0.461 233 S N -1.351 114.377 115.700 0.048 0.000 2.414 233 S HA 0.159 4.629 4.470 0.000 0.000 0.227 233 S C 0.718 175.388 174.600 0.118 0.000 1.022 233 S CA 0.530 58.775 58.200 0.076 0.000 0.958 233 S CB -0.059 63.189 63.200 0.079 0.000 0.797 233 S HN 0.782 nan 8.310 nan 0.000 0.493 234 C N 1.339 120.727 119.300 0.147 0.000 2.686 234 C HA 0.393 4.853 4.460 0.000 0.000 0.318 234 C C 0.925 176.020 174.990 0.174 0.000 1.160 234 C CA -0.758 58.369 59.018 0.182 0.000 1.396 234 C CB 1.171 29.070 27.740 0.265 0.000 1.924 234 C HN 0.480 nan 8.230 nan 0.000 0.471 235 E N 2.501 122.783 120.200 0.137 0.000 2.347 235 E HA 0.062 4.412 4.350 0.000 0.000 0.196 235 E C 0.821 177.490 176.600 0.116 0.000 1.008 235 E CA 0.883 57.356 56.400 0.121 0.000 0.852 235 E CB 0.235 29.991 29.700 0.094 0.000 0.783 235 E HN 0.665 nan 8.360 nan 0.000 0.505 236 A N 0.656 123.531 122.820 0.092 0.000 3.453 236 A HA 0.208 4.528 4.320 0.000 0.000 0.262 236 A C 0.439 177.934 177.584 -0.149 0.000 1.026 236 A CA -0.599 51.445 52.037 0.011 0.000 0.938 236 A CB -0.868 18.161 19.000 0.048 0.000 1.246 236 A HN 0.324 nan 8.150 nan 0.000 0.546 237 F N -0.732 119.091 119.950 -0.212 0.000 2.333 237 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 237 F C 1.119 176.658 175.800 -0.436 0.000 1.083 237 F CA 1.112 58.798 58.000 -0.523 0.000 1.395 237 F CB -0.495 38.378 39.000 -0.212 0.000 1.056 237 F HN 0.287 nan 8.300 nan 0.000 0.529 238 L N 0.467 121.225 121.223 -0.775 0.000 2.265 238 L HA -0.086 4.254 4.340 0.000 0.000 0.215 238 L C 2.504 179.325 176.870 -0.081 0.000 1.117 238 L CA 0.923 55.524 54.840 -0.398 0.000 0.782 238 L CB -0.617 41.274 42.059 -0.279 0.000 0.914 238 L HN 0.173 nan 8.230 nan 0.000 0.441 239 R N -0.771 119.667 120.500 -0.103 0.000 2.237 239 R HA -0.103 4.237 4.340 0.000 0.000 0.219 239 R C 1.774 178.150 176.300 0.127 0.000 1.080 239 R CA 0.699 56.822 56.100 0.039 0.000 0.995 239 R CB -0.347 29.987 30.300 0.057 0.000 0.875 239 R HN 0.601 nan 8.270 nan 0.000 0.462 240 H N 0.586 119.701 119.070 0.074 0.000 2.521 240 H HA 0.024 4.580 4.556 0.000 0.000 0.286 240 H C 0.221 175.568 175.328 0.031 0.000 1.034 240 H CA 0.119 56.201 56.048 0.057 0.000 1.278 240 H CB 0.099 29.901 29.762 0.068 0.000 1.386 240 H HN -0.047 nan 8.280 nan 0.000 0.567 241 K N -0.556 119.929 120.400 0.141 0.000 3.150 241 K HA -0.220 4.100 4.320 0.000 0.000 0.267 241 K C 0.075 176.720 176.600 0.076 0.000 1.028 241 K CA 0.491 56.831 56.287 0.088 0.000 0.753 241 K CB -1.031 31.470 32.500 0.003 0.000 1.288 241 K HN 0.424 nan 8.250 nan 0.000 0.473 242 M N -0.931 118.709 119.600 0.067 0.000 2.306 242 M HA 0.026 4.506 4.480 0.000 0.000 0.292 242 M C -0.124 176.169 176.300 -0.010 0.000 1.018 242 M CA 0.264 55.557 55.300 -0.011 0.000 1.007 242 M CB 1.240 33.784 32.600 -0.093 0.000 1.510 242 M HN 0.006 nan 8.290 nan 0.000 0.537 243 T N 2.611 117.197 114.554 0.052 0.000 2.743 243 T HA 0.614 4.964 4.350 0.000 0.000 0.292 243 T C -0.443 174.424 174.700 0.278 0.000 0.972 243 T CA -0.271 61.862 62.100 0.056 0.000 0.967 243 T CB 1.008 69.871 68.868 -0.009 0.000 0.926 243 T HN 0.090 nan 8.240 nan 0.000 0.459 244 L N 4.471 125.911 121.223 0.361 0.000 2.329 244 L HA 0.697 5.037 4.340 0.000 0.000 0.279 244 L C -0.514 176.741 176.870 0.642 0.000 1.014 244 L CA -0.960 54.207 54.840 0.545 0.000 0.814 244 L CB 1.536 43.878 42.059 0.472 0.000 1.257 244 L HN 0.518 nan 8.230 nan 0.000 0.424 245 I N 1.599 122.589 120.570 0.700 0.000 2.512 245 I HA 0.247 4.417 4.170 0.000 0.000 0.287 245 I C 0.182 176.313 176.117 0.023 0.000 1.069 245 I CA -0.435 61.046 61.300 0.302 0.000 1.056 245 I CB 2.275 40.303 38.000 0.048 0.000 1.229 245 I HN 0.674 nan 8.210 nan 0.000 0.429 246 S N 6.468 121.859 115.700 -0.516 0.000 2.593 246 S HA 0.327 4.797 4.470 0.000 0.000 0.269 246 S C -1.492 172.590 174.600 -0.864 0.000 1.334 246 S CA -0.877 56.483 58.200 -1.400 0.000 1.015 246 S CB 0.776 63.127 63.200 -1.416 0.000 0.912 246 S HN 0.526 nan 8.310 nan 0.000 0.541 247 P HA -0.104 nan 4.420 nan 0.000 0.218 247 P C 1.554 178.599 177.300 -0.425 0.000 1.149 247 P CA 0.969 63.588 63.100 -0.802 0.000 0.817 247 P CB -0.101 31.360 31.700 -0.398 0.000 0.785 248 L N -1.857 119.171 121.223 -0.324 0.000 2.083 248 L HA -0.159 4.181 4.340 0.000 0.000 0.209 248 L C 2.798 179.587 176.870 -0.135 0.000 1.083 248 L CA 1.279 56.024 54.840 -0.158 0.000 0.752 248 L CB -0.825 41.154 42.059 -0.135 0.000 0.899 248 L HN -0.011 nan 8.230 nan 0.000 0.433 249 M N -0.006 119.481 119.600 -0.189 0.000 2.099 249 M HA -0.147 4.333 4.480 0.000 0.000 0.262 249 M C 2.131 178.449 176.300 0.030 0.000 1.067 249 M CA 1.795 57.063 55.300 -0.054 0.000 1.124 249 M CB -0.425 32.106 32.600 -0.115 0.000 1.353 249 M HN 0.050 nan 8.290 nan 0.000 0.410 250 L N -0.663 120.469 121.223 -0.152 0.000 2.012 250 L HA -0.297 4.043 4.340 0.000 0.000 0.210 250 L C 2.322 179.219 176.870 0.046 0.000 1.073 250 L CA 1.527 56.288 54.840 -0.132 0.000 0.748 250 L CB -1.001 40.787 42.059 -0.450 0.000 0.891 250 L HN 0.293 nan 8.230 nan 0.000 0.431 251 K N 0.282 120.735 120.400 0.088 0.000 2.057 251 K HA -0.222 4.098 4.320 0.000 0.000 0.207 251 K C 2.187 178.793 176.600 0.010 0.000 1.049 251 K CA 1.298 57.673 56.287 0.146 0.000 0.931 251 K CB -0.155 32.443 32.500 0.164 0.000 0.714 251 K HN 0.188 nan 8.250 nan 0.000 0.440 252 K N 0.229 120.588 120.400 -0.069 0.000 2.152 252 K HA -0.161 4.159 4.320 0.000 0.000 0.206 252 K C 0.819 177.125 176.600 -0.489 0.000 1.048 252 K CA 1.433 57.558 56.287 -0.270 0.000 0.933 252 K CB 0.063 32.366 32.500 -0.329 0.000 0.721 252 K HN 0.187 nan 8.250 nan 0.000 0.447 253 Y N -0.518 119.777 120.300 -0.007 0.000 2.607 253 Y HA 0.238 4.788 4.550 0.000 0.000 0.266 253 Y C 0.902 176.780 175.900 -0.037 0.000 1.178 253 Y CA 0.077 58.159 58.100 -0.031 0.000 1.226 253 Y CB 1.174 39.600 38.460 -0.057 0.000 1.144 253 Y HN 0.237 nan 8.280 nan 0.000 0.528 254 G N 1.318 110.149 108.800 0.052 0.000 2.221 254 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 254 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 254 G C -0.147 174.765 174.900 0.020 0.000 1.041 254 G CA -0.034 45.081 45.100 0.026 0.000 0.807 254 G HN 0.369 nan 8.290 nan 0.000 0.502 255 I N 1.449 122.051 120.570 0.054 0.000 2.312 255 I HA 0.296 4.466 4.170 0.000 0.000 0.291 255 I C -1.796 174.385 176.117 0.106 0.000 1.031 255 I CA -2.327 58.987 61.300 0.024 0.000 1.293 255 I CB 1.360 39.343 38.000 -0.027 0.000 1.403 255 I HN -0.115 nan 8.210 nan 0.000 0.484 256 P HA 0.212 nan 4.420 nan 0.000 0.271 256 P C -1.033 176.376 177.300 0.181 0.000 1.216 256 P CA 0.078 63.150 63.100 -0.046 0.000 0.776 256 P CB 0.356 31.865 31.700 -0.318 0.000 0.881 257 F N -0.309 119.676 119.950 0.057 0.000 2.693 257 F HA 0.731 5.258 4.527 -0.000 0.000 0.309 257 F C -1.635 174.281 175.800 0.194 0.000 1.129 257 F CA -1.042 57.061 58.000 0.171 0.000 0.948 257 F CB 1.401 40.542 39.000 0.237 0.000 1.315 257 F HN 0.086 nan 8.300 nan 0.000 0.447 258 D N 0.742 121.311 120.400 0.282 0.000 2.477 258 D HA 0.569 5.209 4.640 0.000 0.000 0.234 258 D C -1.595 174.940 176.300 0.392 0.000 1.048 258 D CA -0.513 53.577 54.000 0.150 0.000 0.959 258 D CB 2.659 43.517 40.800 0.096 0.000 1.408 258 D HN 0.734 nan 8.370 nan 0.000 0.496 259 K N -0.123 120.433 120.400 0.260 0.000 2.395 259 K HA 0.810 5.130 4.320 0.000 0.000 0.247 259 K C -1.329 175.288 176.600 0.028 0.000 0.973 259 K CA -1.154 55.247 56.287 0.189 0.000 0.828 259 K CB 2.958 35.584 32.500 0.211 0.000 1.272 259 K HN 0.129 nan 8.250 nan 0.000 0.439 260 V N 0.510 120.395 119.914 -0.048 0.000 3.077 260 V HA 0.360 4.480 4.120 0.000 0.000 0.299 260 V C -1.690 174.326 176.094 -0.130 0.000 1.276 260 V CA -0.356 61.883 62.300 -0.102 0.000 0.993 260 V CB 2.683 34.464 31.823 -0.071 0.000 1.076 260 V HN 0.884 nan 8.190 nan 0.000 0.434 261 T N 5.283 119.719 114.554 -0.198 0.000 2.758 261 T HA 0.370 4.720 4.350 0.000 0.000 0.285 261 T C -0.538 174.097 174.700 -0.108 0.000 0.981 261 T CA -0.052 61.942 62.100 -0.176 0.000 0.965 261 T CB 1.104 69.801 68.868 -0.285 0.000 0.927 261 T HN 0.760 nan 8.240 nan 0.000 0.448 262 Q N 3.495 123.276 119.800 -0.031 0.000 2.294 262 Q HA 0.215 4.555 4.340 0.000 0.000 0.257 262 Q C -0.392 175.536 176.000 -0.121 0.000 0.955 262 Q CA -0.276 55.490 55.803 -0.061 0.000 0.936 262 Q CB 0.705 29.479 28.738 0.061 0.000 1.188 262 Q HN 0.601 nan 8.270 nan 0.000 0.420 263 E N 1.656 121.775 120.200 -0.135 0.000 2.239 263 E HA 0.476 4.826 4.350 0.000 0.000 0.261 263 E C -0.798 175.692 176.600 -0.183 0.000 1.016 263 E CA -0.857 55.461 56.400 -0.138 0.000 0.882 263 E CB 1.250 30.898 29.700 -0.086 0.000 1.190 263 E HN 0.763 nan 8.360 nan 0.000 0.415 264 A N 0.311 123.030 122.820 -0.168 0.000 2.548 264 A HA 0.367 4.687 4.320 0.000 0.000 0.247 264 A C 1.086 178.526 177.584 -0.239 0.000 1.067 264 A CA 1.032 52.931 52.037 -0.229 0.000 0.757 264 A CB -0.709 18.216 19.000 -0.125 0.000 0.996 264 A HN 0.817 nan 8.150 nan 0.000 0.504 265 G N 1.819 110.357 108.800 -0.437 0.000 2.176 265 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 265 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 265 G C -0.142 174.634 174.900 -0.207 0.000 0.986 265 G CA 0.334 45.270 45.100 -0.272 0.000 0.643 265 G HN 0.861 nan 8.290 nan 0.000 0.522 266 E N -0.573 119.410 120.200 -0.362 0.000 2.207 266 E HA 0.664 5.014 4.350 0.000 0.000 0.270 266 E C -0.764 175.717 176.600 -0.199 0.000 0.927 266 E CA -0.940 55.347 56.400 -0.188 0.000 0.799 266 E CB 1.333 30.942 29.700 -0.152 0.000 1.172 266 E HN 0.119 nan 8.360 nan 0.000 0.404 267 F N 1.644 121.654 119.950 0.099 0.000 2.379 267 F HA 0.340 4.867 4.527 -0.000 0.000 0.332 267 F C 0.380 176.189 175.800 0.015 0.000 1.096 267 F CA -0.644 57.464 58.000 0.179 0.000 1.105 267 F CB 0.812 40.008 39.000 0.327 0.000 1.189 267 F HN 0.135 nan 8.300 nan 0.000 0.515 268 M N 4.277 123.949 119.600 0.121 0.000 2.436 268 M HA 0.458 4.938 4.480 0.000 0.000 0.331 268 M C -0.792 175.470 176.300 -0.063 0.000 1.135 268 M CA -0.694 54.492 55.300 -0.190 0.000 0.987 268 M CB 1.891 33.990 32.600 -0.835 0.000 1.687 268 M HN 0.286 nan 8.290 nan 0.000 0.445 269 I N 2.112 122.608 120.570 -0.125 0.000 2.436 269 I HA 0.366 4.536 4.170 0.000 0.000 0.289 269 I C 0.312 176.192 176.117 -0.395 0.000 1.010 269 I CA -0.388 60.811 61.300 -0.168 0.000 1.098 269 I CB 1.869 39.775 38.000 -0.157 0.000 1.266 269 I HN 0.688 nan 8.210 nan 0.000 0.434 270 T N 3.429 117.739 114.554 -0.406 0.000 2.895 270 T HA 0.724 5.074 4.350 0.000 0.000 0.283 270 T C -0.633 173.766 174.700 -0.501 0.000 1.014 270 T CA -0.345 61.513 62.100 -0.402 0.000 1.037 270 T CB 1.290 69.872 68.868 -0.476 0.000 1.006 270 T HN 0.151 nan 8.240 nan 0.000 0.468 271 F N 1.704 121.527 119.950 -0.213 0.000 2.483 271 F HA 0.548 5.075 4.527 0.000 0.000 0.329 271 F C -2.161 173.314 175.800 -0.543 0.000 1.064 271 F CA -2.766 54.956 58.000 -0.463 0.000 0.986 271 F CB 1.304 40.158 39.000 -0.244 0.000 1.218 271 F HN 0.377 nan 8.300 nan 0.000 0.484 272 P HA -0.104 nan 4.420 nan 0.000 0.260 272 P C -0.486 176.620 177.300 -0.323 0.000 1.172 272 P CA 0.929 63.659 63.100 -0.616 0.000 0.760 272 P CB -0.118 30.892 31.700 -1.149 0.000 0.773 273 Y N 1.600 121.765 120.300 -0.224 0.000 4.668 273 Y HA -0.233 4.317 4.550 -0.000 0.000 0.234 273 Y C 0.698 176.541 175.900 -0.094 0.000 1.056 273 Y CA 1.402 59.440 58.100 -0.102 0.000 2.025 273 Y CB -1.669 36.889 38.460 0.163 0.000 1.613 273 Y HN 0.471 nan 8.280 nan 0.000 0.653 274 G N 0.918 109.639 108.800 -0.133 0.000 2.393 274 G HA2 0.377 4.337 3.960 0.000 0.000 0.311 274 G HA3 0.377 4.337 3.960 0.000 0.000 0.311 274 G C -0.728 174.202 174.900 0.051 0.000 1.067 274 G CA -0.374 44.731 45.100 0.008 0.000 1.000 274 G HN 0.301 nan 8.290 nan 0.000 0.422 275 Y N 3.533 123.862 120.300 0.048 0.000 2.526 275 Y HA 0.208 4.758 4.550 0.000 0.000 0.330 275 Y C 1.374 177.525 175.900 0.418 0.000 1.156 275 Y CA 0.359 58.544 58.100 0.142 0.000 1.419 275 Y CB 0.614 39.169 38.460 0.159 0.000 1.250 275 Y HN 0.651 nan 8.280 nan 0.000 0.540 276 H N 0.938 120.209 119.070 0.334 0.000 2.980 276 H HA 0.936 5.492 4.556 -0.000 0.000 0.367 276 H C -1.527 173.688 175.328 -0.188 0.000 1.206 276 H CA -1.399 54.767 56.048 0.196 0.000 1.126 276 H CB 1.465 31.449 29.762 0.371 0.000 1.838 276 H HN 0.660 nan 8.280 nan 0.000 0.552 277 A N 0.060 122.587 122.820 -0.489 0.000 2.599 277 A HA 0.850 5.170 4.320 0.000 0.000 0.290 277 A C -0.539 176.407 177.584 -1.064 0.000 1.101 277 A CA -0.234 51.256 52.037 -0.912 0.000 0.674 277 A CB 1.762 19.770 19.000 -1.653 0.000 1.277 277 A HN 1.430 nan 8.150 nan 0.000 0.419 278 G N -1.391 106.443 108.800 -1.610 0.000 2.321 278 G HA2 0.718 4.678 3.960 0.000 0.000 0.296 278 G HA3 0.718 4.678 3.960 0.000 0.000 0.296 278 G C -1.365 172.832 174.900 -1.171 0.000 1.287 278 G CA 0.227 44.450 45.100 -1.460 0.000 0.846 278 G HN 2.156 nan 8.290 nan 0.000 0.508 279 F N -1.362 118.074 119.950 -0.857 0.000 2.693 279 F HA 0.732 5.259 4.527 -0.000 0.000 0.309 279 F C -1.105 174.511 175.800 -0.307 0.000 1.129 279 F CA -1.590 56.001 58.000 -0.682 0.000 0.948 279 F CB 1.163 39.405 39.000 -1.263 0.000 1.315 279 F HN 0.379 nan 8.300 nan 0.000 0.447 280 N N 0.891 119.579 118.700 -0.020 0.000 2.473 280 N HA 0.194 4.934 4.740 0.000 0.000 0.291 280 N C 0.082 175.867 175.510 0.458 0.000 1.083 280 N CA -0.450 52.674 53.050 0.123 0.000 0.951 280 N CB 1.067 39.567 38.487 0.021 0.000 1.164 280 N HN 0.753 nan 8.380 nan 0.000 0.480 281 H N 0.173 119.416 119.070 0.287 0.000 2.512 281 H HA 0.256 4.812 4.556 -0.000 0.000 0.279 281 H C 1.267 176.879 175.328 0.474 0.000 0.999 281 H CA 0.568 56.893 56.048 0.462 0.000 1.283 281 H CB 0.312 30.239 29.762 0.275 0.000 1.421 281 H HN 0.763 nan 8.280 nan 0.000 0.554 282 G N -1.339 107.755 108.800 0.490 0.000 2.341 282 G HA2 0.147 4.107 3.960 0.000 0.000 0.299 282 G HA3 0.147 4.107 3.960 0.000 0.000 0.299 282 G C -1.526 173.610 174.900 0.394 0.000 1.274 282 G CA -0.959 44.400 45.100 0.430 0.000 0.853 282 G HN 0.063 nan 8.290 nan 0.000 0.493 283 F N 2.914 123.031 119.950 0.278 0.000 2.557 283 F HA 0.458 4.985 4.527 0.000 0.000 0.384 283 F C 0.369 176.365 175.800 0.327 0.000 1.057 283 F CA -0.415 57.783 58.000 0.330 0.000 1.169 283 F CB -0.099 39.085 39.000 0.307 0.000 1.070 283 F HN 0.752 nan 8.300 nan 0.000 0.554 284 N N 4.780 123.266 118.700 -0.357 0.000 2.972 284 N HA 0.483 5.223 4.740 0.000 0.000 0.262 284 N C -1.931 173.160 175.510 -0.698 0.000 1.478 284 N CA -0.905 51.865 53.050 -0.467 0.000 0.841 284 N CB 1.496 39.848 38.487 -0.225 0.000 1.512 284 N HN 0.604 nan 8.380 nan 0.000 0.548 285 C N 0.215 118.908 119.300 -1.011 0.000 2.551 285 C HA 0.921 5.381 4.460 0.000 0.000 0.332 285 C C -0.943 173.623 174.990 -0.707 0.000 1.139 285 C CA -0.134 58.238 59.018 -1.077 0.000 1.328 285 C CB -0.170 26.561 27.740 -1.682 0.000 1.903 285 C HN 0.950 nan 8.230 nan 0.000 0.459 286 A N 4.426 127.004 122.820 -0.404 0.000 2.350 286 A HA 0.807 5.127 4.320 0.000 0.000 0.324 286 A C -0.850 176.770 177.584 0.060 0.000 1.118 286 A CA -0.384 51.571 52.037 -0.137 0.000 0.783 286 A CB 1.053 19.998 19.000 -0.091 0.000 1.236 286 A HN 0.917 nan 8.150 nan 0.000 0.457 287 E N 0.788 121.129 120.200 0.236 0.000 2.191 287 E HA 0.618 4.968 4.350 0.000 0.000 0.274 287 E C -0.870 175.919 176.600 0.315 0.000 0.948 287 E CA -0.322 56.274 56.400 0.326 0.000 0.802 287 E CB 1.369 31.409 29.700 0.568 0.000 1.137 287 E HN 0.592 nan 8.360 nan 0.000 0.397 288 S N 2.066 117.954 115.700 0.313 0.000 2.556 288 S HA 0.626 5.096 4.470 0.000 0.000 0.271 288 S C -1.349 173.353 174.600 0.170 0.000 1.135 288 S CA -0.362 57.998 58.200 0.268 0.000 0.858 288 S CB 2.118 65.504 63.200 0.310 0.000 1.114 288 S HN 0.511 nan 8.310 nan 0.000 0.468 289 T N 2.131 116.747 114.554 0.103 0.000 2.769 289 T HA 0.473 4.823 4.350 0.000 0.000 0.306 289 T C -1.450 173.266 174.700 0.025 0.000 1.400 289 T CA -0.633 61.472 62.100 0.007 0.000 1.007 289 T CB 1.090 69.926 68.868 -0.054 0.000 1.392 289 T HN 0.723 nan 8.240 nan 0.000 0.500 290 N N 0.180 118.856 118.700 -0.039 0.000 2.482 290 N HA 0.796 5.536 4.740 0.000 0.000 0.279 290 N C -0.938 174.560 175.510 -0.019 0.000 1.182 290 N CA -0.559 52.446 53.050 -0.075 0.000 0.969 290 N CB 0.951 39.344 38.487 -0.157 0.000 1.201 290 N HN 0.528 nan 8.380 nan 0.000 0.523 291 F N -1.533 118.286 119.950 -0.218 0.000 2.745 291 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 291 F C -1.648 173.942 175.800 -0.349 0.000 1.155 291 F CA -1.210 56.623 58.000 -0.279 0.000 0.937 291 F CB 0.843 39.690 39.000 -0.256 0.000 1.361 291 F HN 0.461 nan 8.300 nan 0.000 0.472 292 A N 0.528 123.228 122.820 -0.201 0.000 2.515 292 A HA 0.899 5.219 4.320 0.000 0.000 0.296 292 A C -0.754 176.762 177.584 -0.113 0.000 1.094 292 A CA -0.181 51.660 52.037 -0.327 0.000 0.718 292 A CB 1.458 20.122 19.000 -0.560 0.000 1.307 292 A HN 1.475 nan 8.150 nan 0.000 0.408 293 T N -1.993 112.570 114.554 0.014 0.000 2.864 293 T HA 0.517 4.867 4.350 0.000 0.000 0.289 293 T C 0.760 175.481 174.700 0.034 0.000 1.082 293 T CA -0.713 61.373 62.100 -0.024 0.000 1.009 293 T CB 1.273 70.096 68.868 -0.076 0.000 1.234 293 T HN 0.563 nan 8.240 nan 0.000 0.526 294 R N -0.245 120.184 120.500 -0.119 0.000 2.105 294 R HA -0.021 4.319 4.340 0.000 0.000 0.239 294 R C 2.597 178.871 176.300 -0.043 0.000 1.135 294 R CA 1.347 57.325 56.100 -0.204 0.000 0.967 294 R CB -0.296 29.856 30.300 -0.246 0.000 0.861 294 R HN 0.581 nan 8.270 nan 0.000 0.442 295 R N 0.116 120.649 120.500 0.055 0.000 2.152 295 R HA -0.192 4.148 4.340 0.000 0.000 0.232 295 R C 1.845 178.283 176.300 0.229 0.000 1.117 295 R CA 1.431 57.602 56.100 0.117 0.000 0.981 295 R CB -0.209 30.171 30.300 0.133 0.000 0.870 295 R HN 0.382 nan 8.270 nan 0.000 0.451 296 W N 0.905 122.262 121.300 0.095 0.000 2.425 296 W HA -0.064 4.596 4.660 -0.000 0.000 0.277 296 W C 1.231 177.777 176.519 0.044 0.000 1.231 296 W CA 0.773 58.158 57.345 0.067 0.000 1.248 296 W CB -0.147 29.320 29.460 0.012 0.000 1.117 296 W HN -0.006 nan 8.180 nan 0.000 0.568 297 I N 0.933 121.257 120.570 -0.410 0.000 2.151 297 I HA -0.333 3.837 4.170 0.000 0.000 0.243 297 I C 2.393 178.097 176.117 -0.689 0.000 1.080 297 I CA 2.037 62.869 61.300 -0.780 0.000 1.339 297 I CB -0.669 37.108 38.000 -0.372 0.000 1.039 297 I HN -0.033 nan 8.210 nan 0.000 0.409 298 E N 0.420 120.371 120.200 -0.415 0.000 2.110 298 E HA -0.204 4.146 4.350 0.000 0.000 0.193 298 E C 1.994 178.327 176.600 -0.446 0.000 0.988 298 E CA 1.534 57.693 56.400 -0.401 0.000 0.804 298 E CB -0.295 29.186 29.700 -0.365 0.000 0.745 298 E HN 0.481 nan 8.360 nan 0.000 0.458 299 Y N -0.465 119.572 120.300 -0.438 0.000 2.114 299 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 299 Y C 2.402 178.050 175.900 -0.421 0.000 1.143 299 Y CA 1.495 59.390 58.100 -0.340 0.000 1.135 299 Y CB -0.866 37.480 38.460 -0.190 0.000 0.980 299 Y HN 0.190 nan 8.280 nan 0.000 0.499 300 G N -0.090 108.255 108.800 -0.760 0.000 2.469 300 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 300 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 300 G C 1.602 176.335 174.900 -0.278 0.000 1.150 300 G CA 1.207 45.939 45.100 -0.613 0.000 0.763 300 G HN 0.331 nan 8.290 nan 0.000 0.561 301 K N -0.095 120.101 120.400 -0.340 0.000 2.148 301 K HA -0.028 4.292 4.320 0.000 0.000 0.204 301 K C 2.430 179.033 176.600 0.004 0.000 1.050 301 K CA 1.155 57.379 56.287 -0.104 0.000 0.942 301 K CB -0.030 32.353 32.500 -0.194 0.000 0.724 301 K HN 0.358 nan 8.250 nan 0.000 0.446 302 Q N -0.105 119.644 119.800 -0.085 0.000 2.282 302 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 302 Q C -0.227 175.757 176.000 -0.028 0.000 0.878 302 Q CA -0.390 55.376 55.803 -0.062 0.000 0.944 302 Q CB 1.003 29.650 28.738 -0.151 0.000 1.100 302 Q HN 0.163 nan 8.270 nan 0.000 0.509 303 A N 1.164 123.993 122.820 0.015 0.000 2.546 303 A HA 0.197 4.517 4.320 0.000 0.000 0.243 303 A C 0.144 177.778 177.584 0.082 0.000 1.063 303 A CA -0.016 52.068 52.037 0.078 0.000 0.757 303 A CB 0.335 19.420 19.000 0.141 0.000 0.991 303 A HN 0.098 nan 8.150 nan 0.000 0.503 304 V N 4.985 124.955 119.914 0.094 0.000 2.364 304 V HA 0.276 4.396 4.120 0.000 0.000 0.272 304 V C 0.293 176.450 176.094 0.106 0.000 1.036 304 V CA -0.039 62.316 62.300 0.091 0.000 0.880 304 V CB 0.445 32.322 31.823 0.089 0.000 0.991 304 V HN 0.707 nan 8.190 nan 0.000 0.460 305 L N 3.825 125.109 121.223 0.101 0.000 2.352 305 L HA 0.503 4.843 4.340 0.000 0.000 0.269 305 L C 0.501 177.434 176.870 0.106 0.000 1.034 305 L CA -0.520 54.385 54.840 0.108 0.000 0.806 305 L CB 1.487 43.613 42.059 0.111 0.000 1.244 305 L HN 0.686 nan 8.230 nan 0.000 0.447 306 C N 1.247 120.618 119.300 0.118 0.000 2.633 306 C HA 0.106 4.566 4.460 0.000 0.000 0.415 306 C C 1.599 176.677 174.990 0.146 0.000 1.393 306 C CA -0.167 58.940 59.018 0.148 0.000 1.700 306 C CB -0.420 27.452 27.740 0.221 0.000 2.541 306 C HN 0.896 nan 8.230 nan 0.000 0.603 307 S N 2.657 118.445 115.700 0.146 0.000 2.557 307 S HA 0.064 4.534 4.470 0.000 0.000 0.223 307 S C 0.873 175.543 174.600 0.116 0.000 0.969 307 S CA 0.283 58.553 58.200 0.117 0.000 0.927 307 S CB -0.564 62.696 63.200 0.100 0.000 0.806 307 S HN 1.123 nan 8.310 nan 0.000 0.489 308 C N -0.156 119.231 119.300 0.145 0.000 3.757 308 C HA 0.522 4.982 4.460 0.000 0.000 0.358 308 C C 0.558 175.598 174.990 0.084 0.000 1.484 308 C CA -0.830 58.260 59.018 0.118 0.000 1.862 308 C CB -0.549 27.281 27.740 0.151 0.000 2.654 308 C HN 0.318 nan 8.230 nan 0.000 0.699 309 R N 0.853 121.411 120.500 0.096 0.000 2.589 309 R HA 0.624 4.964 4.340 0.000 0.000 0.293 309 R C 0.892 177.234 176.300 0.069 0.000 0.963 309 R CA 0.473 56.609 56.100 0.061 0.000 0.905 309 R CB 1.330 31.660 30.300 0.051 0.000 1.144 309 R HN 0.260 nan 8.270 nan 0.000 0.459 310 K N 1.120 121.552 120.400 0.053 0.000 2.361 310 K HA -0.010 4.310 4.320 0.000 0.000 0.196 310 K C 0.459 177.093 176.600 0.056 0.000 1.039 310 K CA 1.304 57.623 56.287 0.053 0.000 1.001 310 K CB -0.131 nan 32.500 nan 0.000 0.795 310 K HN 0.615 nan 8.250 nan 0.000 0.495 311 D N 0.472 120.906 120.400 0.056 0.000 2.342 311 D HA 0.058 4.698 4.640 0.000 0.000 0.221 311 D C 0.919 177.260 176.300 0.068 0.000 1.101 311 D CA -0.270 53.764 54.000 0.056 0.000 0.837 311 D CB 0.138 40.966 40.800 0.047 0.000 0.938 311 D HN 0.538 nan 8.370 nan 0.000 0.508 312 M N 0.406 120.055 119.600 0.081 0.000 2.226 312 M HA 0.184 4.664 4.480 0.000 0.000 0.324 312 M C -0.341 176.014 176.300 0.091 0.000 1.112 312 M CA -0.412 54.946 55.300 0.096 0.000 1.176 312 M CB 0.564 33.234 32.600 0.117 0.000 1.430 312 M HN -0.295 nan 8.290 nan 0.000 0.462 313 V N 3.623 123.593 119.914 0.094 0.000 2.427 313 V HA 0.296 4.416 4.120 0.000 0.000 0.268 313 V C 0.321 176.480 176.094 0.109 0.000 1.046 313 V CA -0.172 62.182 62.300 0.090 0.000 0.970 313 V CB 0.143 32.011 31.823 0.076 0.000 1.001 313 V HN 0.891 nan 8.190 nan 0.000 0.476 314 K N 5.780 126.247 120.400 0.112 0.000 2.426 314 K HA 0.632 4.952 4.320 0.000 0.000 0.254 314 K C -1.390 175.302 176.600 0.153 0.000 0.936 314 K CA -0.673 55.695 56.287 0.135 0.000 0.801 314 K CB 1.604 34.177 32.500 0.122 0.000 1.139 314 K HN 0.585 nan 8.250 nan 0.000 0.424 315 I N 2.628 123.318 120.570 0.200 0.000 2.362 315 I HA 0.104 4.274 4.170 0.000 0.000 0.289 315 I C 0.172 176.462 176.117 0.288 0.000 0.994 315 I CA -0.665 60.785 61.300 0.251 0.000 1.158 315 I CB 1.957 40.143 38.000 0.309 0.000 1.315 315 I HN 0.576 nan 8.210 nan 0.000 0.451 316 S N 6.197 122.061 115.700 0.273 0.000 2.525 316 S HA 0.087 4.557 4.470 0.000 0.000 0.285 316 S C 1.143 175.980 174.600 0.396 0.000 1.283 316 S CA -0.286 58.090 58.200 0.293 0.000 1.072 316 S CB 0.441 63.781 63.200 0.234 0.000 0.867 316 S HN 0.513 nan 8.310 nan 0.000 0.492 317 M N 3.383 123.235 119.600 0.421 0.000 2.541 317 M HA 0.039 4.519 4.480 0.000 0.000 0.252 317 M C 1.708 178.194 176.300 0.309 0.000 1.125 317 M CA 0.408 55.930 55.300 0.371 0.000 1.091 317 M CB -1.225 31.473 32.600 0.163 0.000 1.420 317 M HN 0.756 nan 8.290 nan 0.000 0.486 318 D N 0.267 120.927 120.400 0.432 0.000 2.133 318 D HA -0.178 4.462 4.640 0.000 0.000 0.192 318 D C 1.935 178.370 176.300 0.226 0.000 1.001 318 D CA 1.437 55.716 54.000 0.465 0.000 0.844 318 D CB 0.385 41.448 40.800 0.439 0.000 0.944 318 D HN 0.186 nan 8.370 nan 0.000 0.447 319 V N 0.001 119.970 119.914 0.093 0.000 2.343 319 V HA -0.233 3.887 4.120 0.000 0.000 0.247 319 V C 2.103 178.119 176.094 -0.129 0.000 1.051 319 V CA 1.513 63.749 62.300 -0.106 0.000 1.036 319 V CB -0.562 31.114 31.823 -0.245 0.000 0.654 319 V HN 0.142 nan 8.190 nan 0.000 0.451 320 F N -0.394 119.629 119.950 0.123 0.000 2.146 320 F HA -0.103 4.424 4.527 0.000 0.000 0.298 320 F C 2.303 178.166 175.800 0.105 0.000 1.096 320 F CA 1.905 60.032 58.000 0.212 0.000 1.275 320 F CB -0.608 38.493 39.000 0.168 0.000 1.008 320 F HN 0.038 nan 8.300 nan 0.000 0.480 321 V N -0.203 119.765 119.914 0.090 0.000 2.453 321 V HA -0.206 3.914 4.120 0.000 0.000 0.247 321 V C 2.386 178.508 176.094 0.047 0.000 1.048 321 V CA 1.524 63.795 62.300 -0.048 0.000 1.049 321 V CB -0.606 30.958 31.823 -0.431 0.000 0.672 321 V HN 0.215 nan 8.190 nan 0.000 0.457 322 R N -0.029 120.449 120.500 -0.036 0.000 2.070 322 R HA -0.156 4.184 4.340 0.000 0.000 0.233 322 R C 2.558 178.735 176.300 -0.204 0.000 1.137 322 R CA 1.652 57.594 56.100 -0.264 0.000 0.945 322 R CB -0.271 29.780 30.300 -0.414 0.000 0.845 322 R HN 0.387 nan 8.270 nan 0.000 0.430 323 K N -0.543 119.720 120.400 -0.227 0.000 2.002 323 K HA -0.117 4.203 4.320 0.000 0.000 0.209 323 K C 1.540 177.858 176.600 -0.471 0.000 1.048 323 K CA 1.533 57.553 56.287 -0.445 0.000 0.930 323 K CB 0.061 32.152 32.500 -0.682 0.000 0.714 323 K HN 0.120 nan 8.250 nan 0.000 0.438 324 F N -0.493 119.457 119.950 -0.000 0.000 2.704 324 F HA 0.188 4.715 4.527 0.000 0.000 0.304 324 F C 0.633 176.427 175.800 -0.011 0.000 1.094 324 F CA -0.140 57.867 58.000 0.012 0.000 1.275 324 F CB 0.784 39.818 39.000 0.057 0.000 1.073 324 F HN -0.113 nan 8.300 nan 0.000 0.586 325 Q N 0.527 120.398 119.800 0.118 0.000 2.409 325 Q HA 0.151 4.491 4.340 0.000 0.000 0.345 325 Q C -1.933 174.102 176.000 0.059 0.000 0.847 325 Q CA -1.294 54.546 55.803 0.061 0.000 1.092 325 Q CB 0.823 29.565 28.738 0.007 0.000 1.377 325 Q HN 0.008 nan 8.270 nan 0.000 0.399 326 P HA -0.225 nan 4.420 nan 0.000 0.218 326 P C 0.373 177.725 177.300 0.087 0.000 1.146 326 P CA 1.467 64.588 63.100 0.035 0.000 0.813 326 P CB 0.438 32.125 31.700 -0.021 0.000 0.778 327 E N 0.169 120.409 120.200 0.066 0.000 2.152 327 E HA -0.099 4.251 4.350 0.000 0.000 0.192 327 E C 2.028 178.682 176.600 0.091 0.000 0.983 327 E CA 0.942 57.382 56.400 0.066 0.000 0.818 327 E CB -0.683 29.041 29.700 0.040 0.000 0.758 327 E HN 0.359 nan 8.360 nan 0.000 0.467 328 R N -0.571 119.988 120.500 0.098 0.000 2.280 328 R HA 0.078 4.418 4.340 0.000 0.000 0.195 328 R C 1.592 177.999 176.300 0.179 0.000 0.935 328 R CA 0.287 56.448 56.100 0.102 0.000 1.033 328 R CB -0.251 30.078 30.300 0.048 0.000 0.964 328 R HN 0.193 nan 8.270 nan 0.000 0.489 329 Y N 3.021 123.381 120.300 0.100 0.000 2.081 329 Y HA -0.341 4.209 4.550 0.000 0.000 0.280 329 Y C 2.470 178.515 175.900 0.242 0.000 1.163 329 Y CA 1.991 60.204 58.100 0.189 0.000 1.135 329 Y CB -0.061 38.473 38.460 0.123 0.000 0.970 329 Y HN -0.110 nan 8.280 nan 0.000 0.498 330 K N -0.349 120.124 120.400 0.122 0.000 2.097 330 K HA -0.176 4.144 4.320 0.000 0.000 0.205 330 K C 2.101 178.685 176.600 -0.027 0.000 1.050 330 K CA 1.397 57.688 56.287 0.007 0.000 0.938 330 K CB -0.418 32.136 32.500 0.091 0.000 0.718 330 K HN 0.412 nan 8.250 nan 0.000 0.442 331 L N 0.344 121.587 121.223 0.034 0.000 2.046 331 L HA -0.105 4.235 4.340 0.000 0.000 0.208 331 L C 2.090 178.984 176.870 0.041 0.000 1.077 331 L CA 1.673 56.532 54.840 0.031 0.000 0.747 331 L CB -0.456 41.636 42.059 0.054 0.000 0.896 331 L HN 0.446 nan 8.230 nan 0.000 0.432 332 W N 0.328 121.550 121.300 -0.130 0.000 2.388 332 W HA -0.182 4.478 4.660 -0.000 0.000 0.294 332 W C 2.381 178.791 176.519 -0.182 0.000 1.212 332 W CA 1.492 58.753 57.345 -0.140 0.000 1.271 332 W CB -0.019 29.367 29.460 -0.124 0.000 1.126 332 W HN -0.051 nan 8.180 nan 0.000 0.535 333 K N 0.690 120.874 120.400 -0.361 0.000 2.057 333 K HA -0.001 4.319 4.320 0.000 0.000 0.206 333 K C 2.126 178.523 176.600 -0.339 0.000 1.050 333 K CA 1.729 57.703 56.287 -0.521 0.000 0.935 333 K CB -0.875 31.345 32.500 -0.467 0.000 0.715 333 K HN 0.085 nan 8.250 nan 0.000 0.439 334 A N -0.396 122.300 122.820 -0.208 0.000 2.239 334 A HA 0.175 4.495 4.320 0.000 0.000 0.209 334 A C 1.266 178.762 177.584 -0.146 0.000 1.171 334 A CA 0.977 52.928 52.037 -0.143 0.000 0.768 334 A CB -0.858 18.092 19.000 -0.084 0.000 0.790 334 A HN 0.433 nan 8.150 nan 0.000 0.478 335 G N -2.771 105.907 108.800 -0.202 0.000 2.198 335 G HA2 -0.085 3.875 3.960 0.000 0.000 0.260 335 G HA3 -0.085 3.875 3.960 0.000 0.000 0.260 335 G C 0.591 175.436 174.900 -0.091 0.000 1.025 335 G CA 1.129 46.124 45.100 -0.175 0.000 0.769 335 G HN 1.481 nan 8.290 nan 0.000 0.507 336 K N -0.202 120.164 120.400 -0.058 0.000 2.537 336 K HA 0.514 4.834 4.320 0.000 0.000 0.206 336 K C 0.349 176.951 176.600 0.003 0.000 1.041 336 K CA 0.578 56.849 56.287 -0.026 0.000 1.090 336 K CB 0.357 32.841 32.500 -0.026 0.000 0.833 336 K HN 0.406 nan 8.250 nan 0.000 0.493 337 D N 1.129 121.550 120.400 0.035 0.000 2.393 337 D HA 0.097 4.737 4.640 0.000 0.000 0.232 337 D C -0.359 175.958 176.300 0.028 0.000 1.192 337 D CA -0.397 53.640 54.000 0.063 0.000 0.882 337 D CB 0.497 41.395 40.800 0.163 0.000 1.038 337 D HN 0.186 nan 8.370 nan 0.000 0.499 338 N N 2.222 120.922 118.700 -0.000 0.000 2.370 338 N HA -0.011 4.729 4.740 0.000 0.000 0.198 338 N C -0.174 175.311 175.510 -0.042 0.000 1.156 338 N CA 0.065 53.102 53.050 -0.021 0.000 0.839 338 N CB 0.190 38.663 38.487 -0.023 0.000 0.989 338 N HN 0.341 nan 8.380 nan 0.000 0.468 339 T N 0.937 115.463 114.554 -0.048 0.000 2.891 339 T HA 0.028 4.378 4.350 0.000 0.000 0.296 339 T C 0.570 175.199 174.700 -0.119 0.000 1.025 339 T CA 0.222 62.272 62.100 -0.083 0.000 1.149 339 T CB 0.965 69.773 68.868 -0.100 0.000 1.007 339 T HN -0.174 nan 8.240 nan 0.000 0.528 340 V N 5.397 125.234 119.914 -0.129 0.000 2.394 340 V HA 0.335 4.455 4.120 0.000 0.000 0.282 340 V C 0.619 176.575 176.094 -0.230 0.000 1.031 340 V CA -0.849 61.353 62.300 -0.163 0.000 0.881 340 V CB 1.252 33.001 31.823 -0.122 0.000 0.982 340 V HN 0.754 nan 8.190 nan 0.000 0.451 341 I N 4.045 124.411 120.570 -0.340 0.000 2.556 341 I HA 0.162 4.332 4.170 0.000 0.000 0.284 341 I C 0.126 175.952 176.117 -0.486 0.000 1.114 341 I CA 0.249 61.253 61.300 -0.492 0.000 1.418 341 I CB 0.612 38.131 38.000 -0.802 0.000 1.394 341 I HN 0.595 nan 8.210 nan 0.000 0.552 342 D N 5.925 126.110 120.400 -0.359 0.000 2.427 342 D HA 0.141 4.781 4.640 0.000 0.000 0.226 342 D C 0.894 177.097 176.300 -0.163 0.000 1.076 342 D CA -0.314 53.548 54.000 -0.231 0.000 0.849 342 D CB 0.671 41.407 40.800 -0.106 0.000 1.052 342 D HN 0.426 nan 8.370 nan 0.000 0.515 343 H N 1.904 121.001 119.070 0.044 0.000 2.521 343 H HA -0.067 4.489 4.556 -0.000 0.000 0.286 343 H C 1.708 177.112 175.328 0.126 0.000 1.034 343 H CA 1.588 57.721 56.048 0.142 0.000 1.278 343 H CB 0.104 29.936 29.762 0.118 0.000 1.386 343 H HN 0.516 nan 8.280 nan 0.000 0.567 344 T N -1.247 113.397 114.554 0.150 0.000 3.014 344 T HA -0.017 4.333 4.350 0.000 0.000 0.263 344 T C 1.068 175.923 174.700 0.258 0.000 1.078 344 T CA -0.187 61.970 62.100 0.094 0.000 1.135 344 T CB -0.443 68.440 68.868 0.026 0.000 0.895 344 T HN -0.077 nan 8.240 nan 0.000 0.480 345 L N 4.828 126.156 121.223 0.176 0.000 2.477 345 L HA 0.346 4.686 4.340 0.000 0.000 0.272 345 L C -1.903 175.014 176.870 0.078 0.000 1.157 345 L CA -1.893 53.010 54.840 0.106 0.000 0.889 345 L CB 0.418 42.495 42.059 0.030 0.000 1.158 345 L HN 0.132 nan 8.230 nan 0.000 0.473 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 346 P CB 0.000 31.612 31.700 -0.146 0.000 0.726