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 3jz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQKELIANV KNLTESDERI TACMMYGSFT KGEGDQYSDI EFYIFLKHSI DATA SEQUENCE TSNFDSSNWL FDVAPYLMLY KNEYGTEVVI FDNLIRGEFH FLSEKDMNII DATA SEQUENCE PSFKDSGYIP DTKAMLIYDE TGQLENYLSE ISGARPNRLT EENANFLLCN DATA SEQUENCE FSNLWLMGIN VLKRGEYARS LELLSQLQKN TLQLIRMAEK NADNWLNMSK DATA SEQUENCE NLEKEISLEN YKKFAKTTAR LDKVELFEAY KNSLLLVMDL QSHLIEQYNL DATA SEQUENCE KVTHDILERL LNYISE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.837 176.870 -0.055 0.000 1.165 2 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 2 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 3 K N 0.799 121.172 120.400 -0.045 0.000 2.103 3 K HA -0.210 4.116 4.320 0.010 0.000 0.207 3 K C 1.188 177.736 176.600 -0.087 0.000 1.048 3 K CA 1.857 58.109 56.287 -0.058 0.000 0.930 3 K CB 0.093 32.576 32.500 -0.029 0.000 0.716 3 K HN 0.540 nan 8.250 nan 0.000 0.444 4 Q N 0.812 120.563 119.800 -0.081 0.000 2.084 4 Q HA -0.119 4.227 4.340 0.010 0.000 0.202 4 Q C 1.842 177.669 176.000 -0.290 0.000 0.978 4 Q CA 1.388 57.091 55.803 -0.167 0.000 0.844 4 Q CB 0.066 28.699 28.738 -0.175 0.000 0.898 4 Q HN 0.077 nan 8.270 nan 0.000 0.426 5 K N 0.146 120.380 120.400 -0.276 0.000 2.097 5 K HA -0.119 4.207 4.320 0.010 0.000 0.205 5 K C 2.290 178.801 176.600 -0.148 0.000 1.050 5 K CA 1.553 57.696 56.287 -0.240 0.000 0.938 5 K CB -0.481 31.922 32.500 -0.162 0.000 0.718 5 K HN 0.450 nan 8.250 nan 0.000 0.442 6 E N 1.646 121.770 120.200 -0.128 0.000 2.077 6 E HA -0.113 4.243 4.350 0.010 0.000 0.193 6 E C 2.217 178.736 176.600 -0.136 0.000 0.989 6 E CA 1.297 57.628 56.400 -0.115 0.000 0.800 6 E CB -0.777 28.857 29.700 -0.110 0.000 0.746 6 E HN 0.269 nan 8.360 nan 0.000 0.452 7 L N -0.483 120.643 121.223 -0.163 0.000 2.056 7 L HA -0.033 4.313 4.340 0.010 0.000 0.207 7 L C 2.872 179.695 176.870 -0.077 0.000 1.078 7 L CA 1.148 55.873 54.840 -0.191 0.000 0.749 7 L CB -0.305 41.602 42.059 -0.253 0.000 0.901 7 L HN 0.295 nan 8.230 nan 0.000 0.433 8 I N -0.106 120.453 120.570 -0.020 0.000 2.208 8 I HA -0.312 3.864 4.170 0.010 0.000 0.245 8 I C 2.798 178.933 176.117 0.030 0.000 1.097 8 I CA 1.201 62.564 61.300 0.104 0.000 1.363 8 I CB -0.496 37.527 38.000 0.039 0.000 1.051 8 I HN 0.211 nan 8.210 nan 0.000 0.413 9 A N 0.773 123.575 122.820 -0.029 0.000 1.908 9 A HA -0.276 4.050 4.320 0.010 0.000 0.218 9 A C 2.108 179.664 177.584 -0.046 0.000 1.181 9 A CA 2.360 54.379 52.037 -0.030 0.000 0.627 9 A CB -0.780 18.192 19.000 -0.046 0.000 0.818 9 A HN 0.432 nan 8.150 nan 0.000 0.445 10 N N -0.126 118.521 118.700 -0.088 0.000 2.188 10 N HA -0.102 4.644 4.740 0.010 0.000 0.184 10 N C 1.540 176.984 175.510 -0.111 0.000 1.018 10 N CA 1.470 54.449 53.050 -0.119 0.000 0.858 10 N CB -0.350 38.027 38.487 -0.183 0.000 0.989 10 N HN 0.187 nan 8.380 nan 0.000 0.426 11 V N 0.886 120.736 119.914 -0.108 0.000 2.295 11 V HA -0.224 3.901 4.120 0.010 0.000 0.246 11 V C 2.403 178.505 176.094 0.013 0.000 1.049 11 V CA 1.706 63.958 62.300 -0.081 0.000 1.024 11 V CB -0.536 31.071 31.823 -0.361 0.000 0.648 11 V HN 0.374 nan 8.190 nan 0.000 0.447 12 K N 0.542 120.951 120.400 0.015 0.000 2.009 12 K HA -0.297 4.029 4.320 0.010 0.000 0.210 12 K C 2.114 178.734 176.600 0.032 0.000 1.049 12 K CA 2.248 58.573 56.287 0.065 0.000 0.929 12 K CB -0.345 32.203 32.500 0.079 0.000 0.714 12 K HN 0.478 nan 8.250 nan 0.000 0.440 13 N N 0.578 119.281 118.700 0.006 0.000 2.036 13 N HA -0.191 4.555 4.740 0.010 0.000 0.195 13 N C 1.713 177.221 175.510 -0.004 0.000 1.037 13 N CA 1.820 54.863 53.050 -0.012 0.000 0.855 13 N CB -0.235 38.235 38.487 -0.028 0.000 1.033 13 N HN 0.233 nan 8.380 nan 0.000 0.423 14 L N -0.329 120.919 121.223 0.041 0.000 2.072 14 L HA -0.085 4.261 4.340 0.010 0.000 0.205 14 L C 2.497 179.507 176.870 0.233 0.000 1.079 14 L CA 1.549 56.478 54.840 0.150 0.000 0.752 14 L CB -1.030 41.112 42.059 0.138 0.000 0.906 14 L HN 0.414 nan 8.230 nan 0.000 0.436 15 T N -2.748 111.941 114.554 0.224 0.000 2.720 15 T HA -0.281 4.075 4.350 0.010 0.000 0.268 15 T C 1.646 176.127 174.700 -0.364 0.000 1.037 15 T CA 1.576 63.721 62.100 0.075 0.000 1.144 15 T CB -0.316 68.638 68.868 0.143 0.000 0.864 15 T HN 0.403 nan 8.240 nan 0.000 0.444 16 E N 1.553 121.420 120.200 -0.556 0.000 2.031 16 E HA -0.179 4.177 4.350 0.010 0.000 0.193 16 E C 2.464 178.759 176.600 -0.509 0.000 0.994 16 E CA 1.642 57.408 56.400 -1.056 0.000 0.800 16 E CB -0.230 29.181 29.700 -0.481 0.000 0.752 16 E HN 0.751 nan 8.360 nan 0.000 0.447 17 S N 0.241 115.823 115.700 -0.196 0.000 2.402 17 S HA -0.129 4.347 4.470 0.010 0.000 0.229 17 S C 0.940 175.537 174.600 -0.005 0.000 1.021 17 S CA 0.656 58.818 58.200 -0.063 0.000 0.974 17 S CB -0.135 63.059 63.200 -0.011 0.000 0.800 17 S HN 0.208 nan 8.310 nan 0.000 0.484 18 D N 2.111 122.529 120.400 0.031 0.000 2.371 18 D HA 0.344 4.990 4.640 0.010 0.000 0.256 18 D C 1.220 177.563 176.300 0.073 0.000 1.193 18 D CA 0.695 54.757 54.000 0.103 0.000 0.881 18 D CB 1.301 42.225 40.800 0.207 0.000 1.143 18 D HN 0.520 nan 8.370 nan 0.000 0.473 19 E N 3.998 124.251 120.200 0.088 0.000 2.338 19 E HA -0.159 4.197 4.350 0.010 0.000 0.197 19 E C 1.813 178.473 176.600 0.100 0.000 1.007 19 E CA 0.888 57.343 56.400 0.092 0.000 0.849 19 E CB -0.330 29.419 29.700 0.082 0.000 0.774 19 E HN 0.562 nan 8.360 nan 0.000 0.506 20 R N -0.974 119.589 120.500 0.106 0.000 2.240 20 R HA 0.277 4.623 4.340 0.010 0.000 0.203 20 R C 0.318 176.631 176.300 0.023 0.000 1.011 20 R CA 0.255 56.411 56.100 0.094 0.000 1.007 20 R CB 0.131 30.541 30.300 0.184 0.000 0.911 20 R HN 0.353 nan 8.270 nan 0.000 0.468 21 I N 1.197 121.789 120.570 0.037 0.000 2.330 21 I HA 0.066 4.242 4.170 0.010 0.000 0.289 21 I C 1.235 177.484 176.117 0.220 0.000 1.001 21 I CA -0.297 61.023 61.300 0.034 0.000 1.193 21 I CB 1.976 39.947 38.000 -0.048 0.000 1.345 21 I HN 0.066 nan 8.210 nan 0.000 0.461 22 T N 2.061 116.747 114.554 0.221 0.000 3.044 22 T HA 0.432 4.788 4.350 0.010 0.000 0.255 22 T C 0.590 175.419 174.700 0.215 0.000 1.073 22 T CA 0.176 62.423 62.100 0.244 0.000 1.125 22 T CB 0.397 69.344 68.868 0.133 0.000 0.908 22 T HN 0.598 nan 8.240 nan 0.000 0.480 23 A N -0.565 122.437 122.820 0.302 0.000 2.604 23 A HA 0.667 4.993 4.320 0.010 0.000 0.295 23 A C -1.339 176.501 177.584 0.426 0.000 1.067 23 A CA -0.845 51.368 52.037 0.292 0.000 0.683 23 A CB 1.483 20.587 19.000 0.174 0.000 1.281 23 A HN 0.533 nan 8.150 nan 0.000 0.407 24 C N 3.069 122.610 119.300 0.403 0.000 2.446 24 C HA 0.787 5.253 4.460 0.010 0.000 0.329 24 C C -0.626 174.606 174.990 0.404 0.000 1.166 24 C CA -0.438 58.807 59.018 0.378 0.000 1.341 24 C CB 0.301 28.232 27.740 0.319 0.000 1.970 24 C HN 0.944 nan 8.230 nan 0.000 0.452 25 M N 7.785 127.657 119.600 0.453 0.000 2.167 25 M HA 0.450 4.936 4.480 0.010 0.000 0.333 25 M C -0.622 175.934 176.300 0.426 0.000 1.030 25 M CA -0.352 55.191 55.300 0.404 0.000 0.963 25 M CB 1.425 34.272 32.600 0.412 0.000 1.589 25 M HN 0.937 nan 8.290 nan 0.000 0.431 26 M N 5.535 125.332 119.600 0.328 0.000 2.288 26 M HA 0.476 4.962 4.480 0.010 0.000 0.334 26 M C -1.510 174.862 176.300 0.121 0.000 1.150 26 M CA -0.214 55.139 55.300 0.087 0.000 1.118 26 M CB 0.953 33.535 32.600 -0.030 0.000 1.501 26 M HN 0.741 nan 8.290 nan 0.000 0.462 27 Y N 1.497 121.679 120.300 -0.196 0.000 2.889 27 Y HA 0.893 5.449 4.550 0.010 0.000 0.317 27 Y C -0.081 175.721 175.900 -0.164 0.000 1.414 27 Y CA -0.481 57.524 58.100 -0.158 0.000 1.091 27 Y CB 0.287 38.631 38.460 -0.194 0.000 1.358 27 Y HN 0.968 nan 8.280 nan 0.000 0.487 28 G N 0.522 109.218 108.800 -0.173 0.000 2.681 28 G HA2 -0.176 3.790 3.960 0.010 0.000 0.220 28 G HA3 -0.176 3.790 3.960 0.010 0.000 0.220 28 G C 0.671 175.470 174.900 -0.169 0.000 1.353 28 G CA 0.420 45.374 45.100 -0.242 0.000 0.872 28 G HN 1.757 nan 8.290 nan 0.000 0.557 29 S N -1.067 114.503 115.700 -0.218 0.000 2.400 29 S HA -0.049 4.427 4.470 0.010 0.000 0.232 29 S C 1.988 176.403 174.600 -0.308 0.000 1.025 29 S CA 2.344 60.382 58.200 -0.271 0.000 0.993 29 S CB -0.316 62.667 63.200 -0.361 0.000 0.808 29 S HN 0.793 nan 8.310 nan 0.000 0.478 30 F N 2.991 122.870 119.950 -0.120 0.000 2.699 30 F HA 0.108 4.641 4.527 0.009 0.000 0.298 30 F C 2.423 178.176 175.800 -0.079 0.000 1.154 30 F CA 0.999 58.942 58.000 -0.095 0.000 1.457 30 F CB -0.579 38.355 39.000 -0.110 0.000 1.106 30 F HN 0.469 nan 8.300 nan 0.000 0.585 31 T N -4.243 110.331 114.554 0.032 0.000 3.085 31 T HA 0.202 4.558 4.350 0.010 0.000 0.264 31 T C 0.990 175.672 174.700 -0.030 0.000 1.019 31 T CA -0.165 61.941 62.100 0.011 0.000 0.910 31 T CB -0.082 68.789 68.868 0.006 0.000 1.059 31 T HN 0.155 nan 8.240 nan 0.000 0.542 32 K N 0.494 120.863 120.400 -0.050 0.000 2.564 32 K HA 0.462 4.788 4.320 0.010 0.000 0.201 32 K C 1.140 177.712 176.600 -0.047 0.000 1.086 32 K CA -0.016 56.232 56.287 -0.065 0.000 1.062 32 K CB 0.867 33.323 32.500 -0.074 0.000 0.849 32 K HN 0.263 nan 8.250 nan 0.000 0.529 33 G N 1.944 110.722 108.800 -0.037 0.000 2.168 33 G HA2 -0.310 3.656 3.960 0.010 0.000 0.257 33 G HA3 -0.310 3.656 3.960 0.010 0.000 0.257 33 G C 0.320 175.185 174.900 -0.058 0.000 0.997 33 G CA 0.723 45.808 45.100 -0.026 0.000 0.708 33 G HN 0.495 nan 8.290 nan 0.000 0.520 34 E N -0.388 119.739 120.200 -0.121 0.000 2.562 34 E HA 0.288 4.644 4.350 0.010 0.000 0.214 34 E C 1.594 178.023 176.600 -0.285 0.000 0.979 34 E CA -0.009 56.301 56.400 -0.150 0.000 1.002 34 E CB 0.616 30.246 29.700 -0.117 0.000 1.048 34 E HN 0.492 nan 8.360 nan 0.000 0.488 35 G N 2.456 110.964 108.800 -0.488 0.000 2.353 35 G HA2 0.172 4.138 3.960 0.010 0.000 0.239 35 G HA3 0.172 4.138 3.960 0.010 0.000 0.239 35 G C -0.243 174.397 174.900 -0.432 0.000 1.295 35 G CA 0.133 44.615 45.100 -1.029 0.000 0.884 35 G HN 0.157 nan 8.290 nan 0.000 0.537 36 D N -1.241 118.963 120.400 -0.327 0.000 2.812 36 D HA 0.104 4.749 4.640 0.010 0.000 0.318 36 D C 1.259 177.532 176.300 -0.044 0.000 1.234 36 D CA -0.514 53.435 54.000 -0.086 0.000 0.989 36 D CB 0.102 40.869 40.800 -0.054 0.000 1.442 36 D HN 0.408 nan 8.370 nan 0.000 0.537 37 Q N -0.980 118.699 119.800 -0.200 0.000 2.364 37 Q HA -0.162 4.184 4.340 0.010 0.000 0.209 37 Q C 0.414 176.217 176.000 -0.328 0.000 0.977 37 Q CA 1.373 56.996 55.803 -0.300 0.000 0.885 37 Q CB -0.542 27.909 28.738 -0.478 0.000 0.941 37 Q HN 0.541 nan 8.270 nan 0.000 0.464 38 Y N 0.950 121.273 120.300 0.038 0.000 2.466 38 Y HA 0.315 4.871 4.550 0.009 0.000 0.272 38 Y C 0.697 176.612 175.900 0.026 0.000 1.169 38 Y CA -0.442 57.676 58.100 0.030 0.000 1.285 38 Y CB 0.444 38.910 38.460 0.010 0.000 1.078 38 Y HN -0.026 nan 8.280 nan 0.000 0.523 39 S N 1.045 116.809 115.700 0.107 0.000 2.603 39 S HA 0.157 4.633 4.470 0.010 0.000 0.268 39 S C 0.047 174.743 174.600 0.161 0.000 1.317 39 S CA -0.791 57.446 58.200 0.062 0.000 1.012 39 S CB 0.520 63.626 63.200 -0.156 0.000 0.926 39 S HN 0.389 nan 8.310 nan 0.000 0.539 40 D N 0.110 120.580 120.400 0.116 0.000 2.478 40 D HA 0.533 5.179 4.640 0.010 0.000 0.263 40 D C 0.018 176.405 176.300 0.144 0.000 1.153 40 D CA -0.822 53.255 54.000 0.128 0.000 1.038 40 D CB 0.358 41.194 40.800 0.060 0.000 1.120 40 D HN 0.510 nan 8.370 nan 0.000 0.564 41 I N -3.941 116.668 120.570 0.065 0.000 2.646 41 I HA 0.693 4.869 4.170 0.010 0.000 0.299 41 I C -1.054 174.847 176.117 -0.361 0.000 1.036 41 I CA -0.878 60.367 61.300 -0.092 0.000 1.074 41 I CB 2.285 40.316 38.000 0.053 0.000 1.258 41 I HN 0.541 nan 8.210 nan 0.000 0.430 42 E N 4.217 123.908 120.200 -0.848 0.000 2.363 42 E HA 0.561 4.917 4.350 0.010 0.000 0.281 42 E C -2.100 173.865 176.600 -1.058 0.000 0.953 42 E CA -0.638 55.239 56.400 -0.872 0.000 0.778 42 E CB 2.267 31.454 29.700 -0.854 0.000 1.220 42 E HN 0.619 nan 8.360 nan 0.000 0.431 43 F N 0.255 120.108 119.950 -0.161 0.000 2.631 43 F HA 0.403 4.935 4.527 0.009 0.000 0.308 43 F C -1.158 174.736 175.800 0.157 0.000 1.097 43 F CA -0.972 57.079 58.000 0.086 0.000 0.952 43 F CB 1.468 40.461 39.000 -0.011 0.000 1.307 43 F HN 0.368 nan 8.300 nan 0.000 0.450 44 Y N 3.229 123.631 120.300 0.169 0.000 2.326 44 Y HA 0.554 5.109 4.550 0.008 0.000 0.337 44 Y C -0.138 175.581 175.900 -0.300 0.000 1.023 44 Y CA -0.897 57.093 58.100 -0.183 0.000 1.143 44 Y CB 1.008 39.276 38.460 -0.320 0.000 1.183 44 Y HN 0.199 nan 8.280 nan 0.000 0.485 45 I N 5.522 125.821 120.570 -0.452 0.000 2.355 45 I HA 0.209 4.384 4.170 0.010 0.000 0.288 45 I C -0.968 174.878 176.117 -0.451 0.000 0.999 45 I CA -0.929 60.139 61.300 -0.386 0.000 1.163 45 I CB 0.409 38.072 38.000 -0.561 0.000 1.316 45 I HN 0.402 nan 8.210 nan 0.000 0.454 46 F N 6.529 126.485 119.950 0.010 0.000 2.404 46 F HA 0.481 5.013 4.527 0.009 0.000 0.354 46 F C 0.340 176.116 175.800 -0.040 0.000 1.122 46 F CA -0.457 57.552 58.000 0.014 0.000 1.080 46 F CB 1.072 40.105 39.000 0.054 0.000 1.131 46 F HN 0.180 nan 8.300 nan 0.000 0.471 47 L N 3.485 124.746 121.223 0.064 0.000 2.334 47 L HA 0.429 4.775 4.340 0.010 0.000 0.275 47 L C 0.290 177.187 176.870 0.044 0.000 1.036 47 L CA -1.225 53.580 54.840 -0.059 0.000 0.807 47 L CB 1.132 43.036 42.059 -0.258 0.000 1.231 47 L HN 0.464 nan 8.230 nan 0.000 0.438 48 K N 0.607 121.032 120.400 0.042 0.000 2.524 48 K HA -0.117 4.209 4.320 0.010 0.000 0.279 48 K C 0.768 177.421 176.600 0.089 0.000 0.993 48 K CA 0.227 56.565 56.287 0.084 0.000 1.030 48 K CB 0.559 33.106 32.500 0.078 0.000 0.891 48 K HN 0.514 nan 8.250 nan 0.000 0.488 49 H N 2.064 121.158 119.070 0.040 0.000 2.319 49 H HA -0.161 4.400 4.556 0.009 0.000 0.299 49 H C 1.885 177.236 175.328 0.038 0.000 1.092 49 H CA 2.630 58.702 56.048 0.039 0.000 1.302 49 H CB 0.164 29.948 29.762 0.036 0.000 1.373 49 H HN 0.727 nan 8.280 nan 0.000 0.497 50 S N 0.217 115.958 115.700 0.069 0.000 2.383 50 S HA -0.195 4.280 4.470 0.010 0.000 0.229 50 S C 1.911 176.501 174.600 -0.017 0.000 1.030 50 S CA 1.530 59.745 58.200 0.024 0.000 1.002 50 S CB -0.604 62.635 63.200 0.066 0.000 0.829 50 S HN 0.632 nan 8.310 nan 0.000 0.467 51 I N -0.836 119.736 120.570 0.003 0.000 3.956 51 I HA 0.303 4.479 4.170 0.010 0.000 0.333 51 I C 1.652 177.790 176.117 0.035 0.000 1.302 51 I CA 0.038 61.361 61.300 0.039 0.000 1.122 51 I CB -0.920 37.140 38.000 0.100 0.000 1.013 51 I HN -0.071 nan 8.210 nan 0.000 0.405 52 T N 1.108 115.629 114.554 -0.054 0.000 2.720 52 T HA -0.158 4.198 4.350 0.010 0.000 0.268 52 T C 2.294 176.984 174.700 -0.016 0.000 1.037 52 T CA 2.238 64.299 62.100 -0.065 0.000 1.144 52 T CB -0.539 68.256 68.868 -0.121 0.000 0.864 52 T HN 0.701 nan 8.240 nan 0.000 0.444 53 S N 1.230 116.904 115.700 -0.044 0.000 2.383 53 S HA -0.119 4.357 4.470 0.010 0.000 0.229 53 S C 2.000 176.606 174.600 0.011 0.000 1.030 53 S CA 1.972 60.160 58.200 -0.020 0.000 1.002 53 S CB -1.080 62.100 63.200 -0.034 0.000 0.829 53 S HN 0.701 nan 8.310 nan 0.000 0.467 54 N N -0.331 118.386 118.700 0.028 0.000 2.205 54 N HA 0.408 5.154 4.740 0.010 0.000 0.201 54 N C 0.350 175.878 175.510 0.031 0.000 1.128 54 N CA -0.393 52.669 53.050 0.020 0.000 0.867 54 N CB -0.314 38.176 38.487 0.006 0.000 0.996 54 N HN 0.457 nan 8.380 nan 0.000 0.503 55 F N 2.028 121.923 119.950 -0.092 0.000 2.604 55 F HA 0.099 4.631 4.527 0.009 0.000 0.393 55 F C 0.298 176.003 175.800 -0.159 0.000 1.043 55 F CA -0.103 57.821 58.000 -0.126 0.000 1.227 55 F CB 0.699 39.599 39.000 -0.166 0.000 1.016 55 F HN 0.139 nan 8.300 nan 0.000 0.556 56 D N 4.505 124.504 120.400 -0.668 0.000 2.441 56 D HA 0.063 4.708 4.640 0.010 0.000 0.221 56 D C 0.981 176.908 176.300 -0.622 0.000 1.156 56 D CA 0.242 53.955 54.000 -0.479 0.000 0.896 56 D CB 0.830 41.434 40.800 -0.327 0.000 1.028 56 D HN 0.598 nan 8.370 nan 0.000 0.509 57 S N 1.667 117.115 115.700 -0.421 0.000 2.406 57 S HA -0.194 4.282 4.470 0.010 0.000 0.228 57 S C 2.007 176.531 174.600 -0.126 0.000 1.020 57 S CA 1.069 59.029 58.200 -0.401 0.000 0.965 57 S CB -0.355 62.422 63.200 -0.705 0.000 0.798 57 S HN 0.418 nan 8.310 nan 0.000 0.488 58 S N 3.169 118.819 115.700 -0.083 0.000 2.370 58 S HA -0.173 4.303 4.470 0.010 0.000 0.226 58 S C 1.793 176.490 174.600 0.162 0.000 1.033 58 S CA 1.358 59.598 58.200 0.066 0.000 1.011 58 S CB -0.929 62.320 63.200 0.082 0.000 0.852 58 S HN 0.471 nan 8.310 nan 0.000 0.457 59 N N 0.818 119.534 118.700 0.026 0.000 2.084 59 N HA -0.060 4.686 4.740 0.010 0.000 0.190 59 N C 1.108 176.693 175.510 0.125 0.000 1.030 59 N CA 1.498 54.566 53.050 0.031 0.000 0.849 59 N CB -0.774 37.667 38.487 -0.077 0.000 1.012 59 N HN 0.721 nan 8.380 nan 0.000 0.423 60 W N 1.439 122.683 121.300 -0.094 0.000 2.381 60 W HA 0.048 4.714 4.660 0.010 0.000 0.301 60 W C 1.785 178.353 176.519 0.081 0.000 1.205 60 W CA 0.867 58.209 57.345 -0.005 0.000 1.285 60 W CB -0.330 29.144 29.460 0.024 0.000 1.133 60 W HN -0.007 nan 8.180 nan 0.000 0.521 61 L N -0.514 120.823 121.223 0.189 0.000 2.083 61 L HA -0.205 4.141 4.340 0.010 0.000 0.209 61 L C 2.422 179.396 176.870 0.173 0.000 1.083 61 L CA 1.395 56.241 54.840 0.011 0.000 0.752 61 L CB -1.048 40.968 42.059 -0.070 0.000 0.899 61 L HN 0.003 nan 8.230 nan 0.000 0.433 62 F N 1.261 121.341 119.950 0.216 0.000 2.171 62 F HA -0.253 4.280 4.527 0.009 0.000 0.300 62 F C 2.166 177.941 175.800 -0.041 0.000 1.090 62 F CA 1.637 59.721 58.000 0.141 0.000 1.293 62 F CB -0.119 38.890 39.000 0.016 0.000 1.013 62 F HN 0.133 nan 8.300 nan 0.000 0.486 63 D N -0.131 120.252 120.400 -0.028 0.000 2.178 63 D HA -0.156 4.490 4.640 0.010 0.000 0.201 63 D C 2.530 178.609 176.300 -0.368 0.000 0.980 63 D CA 1.361 55.236 54.000 -0.209 0.000 0.842 63 D CB -0.531 40.108 40.800 -0.267 0.000 0.948 63 D HN 0.224 nan 8.370 nan 0.000 0.472 64 V N 0.517 120.140 119.914 -0.485 0.000 2.261 64 V HA 0.010 4.136 4.120 0.010 0.000 0.246 64 V C 1.052 176.935 176.094 -0.352 0.000 1.047 64 V CA 1.478 63.510 62.300 -0.447 0.000 1.015 64 V CB -0.440 31.119 31.823 -0.439 0.000 0.642 64 V HN 0.354 nan 8.190 nan 0.000 0.446 65 A N -1.987 120.688 122.820 -0.243 0.000 2.586 65 A HA 0.613 4.939 4.320 0.010 0.000 0.296 65 A C -3.226 174.246 177.584 -0.187 0.000 1.040 65 A CA -1.021 50.846 52.037 -0.284 0.000 0.701 65 A CB 0.608 19.359 19.000 -0.414 0.000 1.277 65 A HN 0.080 nan 8.150 nan 0.000 0.413 66 P HA 0.364 nan 4.420 nan 0.000 0.266 66 P C -1.128 176.203 177.300 0.051 0.000 1.195 66 P CA 0.755 63.519 63.100 -0.560 0.000 0.768 66 P CB -0.082 31.372 31.700 -0.409 0.000 0.838 67 Y N 0.098 120.467 120.300 0.115 0.000 2.536 67 Y HA 0.560 5.117 4.550 0.011 0.000 0.347 67 Y C 0.358 176.310 175.900 0.088 0.000 1.000 67 Y CA -1.127 57.026 58.100 0.087 0.000 1.051 67 Y CB 0.726 39.130 38.460 -0.093 0.000 1.259 67 Y HN 0.083 nan 8.280 nan 0.000 0.468 68 L N 1.766 123.139 121.223 0.249 0.000 2.416 68 L HA 0.346 4.692 4.340 0.010 0.000 0.216 68 L C 0.326 177.318 176.870 0.202 0.000 1.098 68 L CA 0.581 55.519 54.840 0.164 0.000 0.840 68 L CB 0.347 42.473 42.059 0.113 0.000 0.981 68 L HN 0.766 nan 8.230 nan 0.000 0.462 69 M N 0.701 120.462 119.600 0.268 0.000 2.365 69 M HA 0.418 4.904 4.480 0.010 0.000 0.287 69 M C -2.379 173.978 176.300 0.096 0.000 1.154 69 M CA -0.645 54.761 55.300 0.176 0.000 0.941 69 M CB 2.939 35.581 32.600 0.071 0.000 1.704 69 M HN -0.105 nan 8.290 nan 0.000 0.479 70 L N 6.256 127.529 121.223 0.083 0.000 2.455 70 L HA 0.811 5.157 4.340 0.010 0.000 0.264 70 L C -2.070 174.900 176.870 0.165 0.000 0.968 70 L CA -0.160 54.663 54.840 -0.030 0.000 0.827 70 L CB 2.135 43.996 42.059 -0.330 0.000 1.317 70 L HN 0.716 nan 8.230 nan 0.000 0.407 71 Y N 1.274 121.541 120.300 -0.054 0.000 2.656 71 Y HA 0.586 5.141 4.550 0.009 0.000 0.334 71 Y C -1.539 174.356 175.900 -0.009 0.000 1.179 71 Y CA -1.237 56.851 58.100 -0.019 0.000 1.050 71 Y CB 1.400 39.857 38.460 -0.005 0.000 1.308 71 Y HN 0.529 nan 8.280 nan 0.000 0.456 72 K N 3.274 123.504 120.400 -0.283 0.000 2.227 72 K HA 0.212 4.538 4.320 0.010 0.000 0.280 72 K C -0.543 175.688 176.600 -0.616 0.000 1.041 72 K CA -0.739 55.319 56.287 -0.383 0.000 0.905 72 K CB 0.799 33.215 32.500 -0.140 0.000 1.068 72 K HN 0.814 nan 8.250 nan 0.000 0.470 73 N N 1.461 119.773 118.700 -0.647 0.000 2.366 73 N HA -0.066 4.680 4.740 0.010 0.000 0.277 73 N C 0.737 176.137 175.510 -0.183 0.000 1.275 73 N CA -0.170 52.630 53.050 -0.417 0.000 0.964 73 N CB 0.258 38.596 38.487 -0.248 0.000 1.167 73 N HN 0.620 nan 8.380 nan 0.000 0.568 74 E N -1.495 118.591 120.200 -0.190 0.000 2.265 74 E HA -0.225 4.131 4.350 0.010 0.000 0.196 74 E C 0.332 176.724 176.600 -0.346 0.000 0.996 74 E CA 1.235 57.458 56.400 -0.295 0.000 0.832 74 E CB -0.613 28.835 29.700 -0.421 0.000 0.756 74 E HN 0.671 nan 8.360 nan 0.000 0.491 75 Y N 0.254 120.545 120.300 -0.014 0.000 2.466 75 Y HA 0.335 4.892 4.550 0.012 0.000 0.272 75 Y C 1.684 177.584 175.900 -0.000 0.000 1.169 75 Y CA 0.143 58.252 58.100 0.015 0.000 1.285 75 Y CB 0.689 39.178 38.460 0.047 0.000 1.078 75 Y HN 0.213 nan 8.280 nan 0.000 0.523 76 G N 0.283 109.110 108.800 0.045 0.000 2.148 76 G HA2 -0.297 3.668 3.960 0.010 0.000 0.254 76 G HA3 -0.297 3.668 3.960 0.010 0.000 0.254 76 G C 0.182 175.060 174.900 -0.036 0.000 0.981 76 G CA 0.411 45.516 45.100 0.008 0.000 0.670 76 G HN 0.291 nan 8.290 nan 0.000 0.528 77 T N 1.903 116.399 114.554 -0.097 0.000 2.851 77 T HA 0.415 4.771 4.350 0.010 0.000 0.298 77 T C 0.244 174.811 174.700 -0.222 0.000 0.977 77 T CA -0.216 61.707 62.100 -0.296 0.000 1.126 77 T CB 1.313 69.931 68.868 -0.416 0.000 0.916 77 T HN 0.263 nan 8.240 nan 0.000 0.529 78 E N 2.827 122.961 120.200 -0.109 0.000 2.166 78 E HA 0.200 4.555 4.350 0.010 0.000 0.279 78 E C -0.480 176.118 176.600 -0.003 0.000 1.095 78 E CA -0.112 56.286 56.400 -0.003 0.000 0.888 78 E CB 0.779 30.624 29.700 0.241 0.000 1.041 78 E HN 0.276 nan 8.360 nan 0.000 0.414 79 V N 3.917 123.773 119.914 -0.098 0.000 2.435 79 V HA 0.304 4.430 4.120 0.010 0.000 0.290 79 V C 0.179 176.297 176.094 0.039 0.000 1.030 79 V CA -0.757 61.543 62.300 0.000 0.000 0.881 79 V CB 1.903 33.731 31.823 0.009 0.000 0.983 79 V HN 0.343 nan 8.190 nan 0.000 0.445 80 V N 6.102 126.006 119.914 -0.016 0.000 2.588 80 V HA 0.515 4.641 4.120 0.010 0.000 0.304 80 V C -0.368 175.605 176.094 -0.201 0.000 1.042 80 V CA -0.448 61.701 62.300 -0.252 0.000 0.877 80 V CB 2.160 33.621 31.823 -0.603 0.000 0.996 80 V HN 0.691 nan 8.190 nan 0.000 0.425 81 I N 5.118 125.608 120.570 -0.133 0.000 2.330 81 I HA 0.386 4.562 4.170 0.010 0.000 0.286 81 I C -0.427 175.697 176.117 0.012 0.000 1.025 81 I CA -0.205 61.089 61.300 -0.010 0.000 1.197 81 I CB 0.860 38.897 38.000 0.061 0.000 1.358 81 I HN 0.411 nan 8.210 nan 0.000 0.467 82 F N 4.167 124.218 119.950 0.167 0.000 2.440 82 F HA 0.006 4.540 4.527 0.011 0.000 0.323 82 F C 1.784 177.647 175.800 0.106 0.000 1.192 82 F CA -0.189 57.905 58.000 0.157 0.000 1.252 82 F CB 0.414 39.480 39.000 0.110 0.000 1.214 82 F HN 0.558 nan 8.300 nan 0.000 0.578 83 D N -0.175 120.393 120.400 0.281 0.000 2.378 83 D HA -0.166 4.480 4.640 0.010 0.000 0.222 83 D C 0.764 177.132 176.300 0.112 0.000 0.980 83 D CA 0.784 54.872 54.000 0.146 0.000 0.907 83 D CB -0.862 39.988 40.800 0.083 0.000 0.899 83 D HN 0.512 nan 8.370 nan 0.000 0.527 84 N N 0.953 119.731 118.700 0.130 0.000 2.314 84 N HA -0.001 4.745 4.740 0.010 0.000 0.200 84 N C 0.940 176.518 175.510 0.112 0.000 1.135 84 N CA -0.233 52.870 53.050 0.088 0.000 0.835 84 N CB -0.384 38.130 38.487 0.046 0.000 0.989 84 N HN 0.268 nan 8.380 nan 0.000 0.478 85 L N -1.237 120.076 121.223 0.149 0.000 4.496 85 L HA -0.189 4.157 4.340 0.010 0.000 0.419 85 L C -0.642 176.330 176.870 0.169 0.000 1.139 85 L CA 0.312 55.238 54.840 0.144 0.000 0.975 85 L CB -1.402 40.719 42.059 0.104 0.000 2.099 85 L HN 0.208 nan 8.230 nan 0.000 0.818 86 I N 0.986 121.691 120.570 0.225 0.000 2.529 86 I HA 0.154 4.330 4.170 0.010 0.000 0.284 86 I C 1.301 177.618 176.117 0.334 0.000 1.082 86 I CA 0.356 61.808 61.300 0.254 0.000 1.406 86 I CB 0.994 39.133 38.000 0.230 0.000 1.405 86 I HN 0.133 nan 8.210 nan 0.000 0.548 87 R N 3.521 124.169 120.500 0.246 0.000 2.357 87 R HA 0.600 4.946 4.340 0.010 0.000 0.296 87 R C 0.181 176.636 176.300 0.258 0.000 1.052 87 R CA -0.390 55.832 56.100 0.204 0.000 0.988 87 R CB 1.383 31.765 30.300 0.137 0.000 1.025 87 R HN 0.870 nan 8.270 nan 0.000 0.469 88 G N 1.641 110.589 108.800 0.247 0.000 2.617 88 G HA2 0.381 4.347 3.960 0.010 0.000 0.306 88 G HA3 0.381 4.347 3.960 0.010 0.000 0.306 88 G C -1.164 173.824 174.900 0.147 0.000 1.360 88 G CA -0.504 44.778 45.100 0.303 0.000 0.983 88 G HN 0.504 nan 8.290 nan 0.000 0.496 89 E N 0.664 120.787 120.200 -0.129 0.000 2.191 89 E HA 0.475 4.831 4.350 0.010 0.000 0.263 89 E C -1.539 174.875 176.600 -0.310 0.000 0.881 89 E CA -0.439 55.888 56.400 -0.121 0.000 0.757 89 E CB 2.289 31.933 29.700 -0.094 0.000 1.147 89 E HN 0.329 nan 8.360 nan 0.000 0.414 90 F N 1.944 121.828 119.950 -0.110 0.000 2.507 90 F HA 0.290 4.822 4.527 0.009 0.000 0.328 90 F C 0.045 175.537 175.800 -0.512 0.000 1.136 90 F CA -0.733 57.145 58.000 -0.203 0.000 0.930 90 F CB 1.379 40.288 39.000 -0.152 0.000 1.166 90 F HN 0.377 nan 8.300 nan 0.000 0.436 91 H N 4.450 123.208 119.070 -0.519 0.000 2.581 91 H HA 0.314 4.875 4.556 0.008 0.000 0.308 91 H C -1.160 173.758 175.328 -0.683 0.000 1.040 91 H CA -0.622 55.039 56.048 -0.645 0.000 1.231 91 H CB 1.011 29.980 29.762 -1.322 0.000 1.396 91 H HN 0.390 nan 8.280 nan 0.000 0.467 92 F N 3.479 123.347 119.950 -0.138 0.000 2.410 92 F HA 0.324 4.856 4.527 0.008 0.000 0.349 92 F C -0.124 175.579 175.800 -0.161 0.000 1.117 92 F CA -0.621 57.263 58.000 -0.193 0.000 1.104 92 F CB 0.860 39.762 39.000 -0.163 0.000 1.122 92 F HN 0.270 nan 8.300 nan 0.000 0.483 93 L N 1.407 122.600 121.223 -0.050 0.000 2.415 93 L HA 0.414 4.760 4.340 0.010 0.000 0.256 93 L C -0.103 176.835 176.870 0.113 0.000 1.010 93 L CA -0.648 54.217 54.840 0.043 0.000 0.826 93 L CB 2.205 44.315 42.059 0.085 0.000 1.405 93 L HN 0.506 nan 8.230 nan 0.000 0.410 94 S N 0.159 115.956 115.700 0.161 0.000 2.568 94 S HA 0.054 4.530 4.470 0.010 0.000 0.282 94 S C 1.277 176.070 174.600 0.321 0.000 1.338 94 S CA 0.363 58.686 58.200 0.204 0.000 1.045 94 S CB 0.446 63.799 63.200 0.255 0.000 0.873 94 S HN 0.742 nan 8.310 nan 0.000 0.516 95 E N 3.521 123.881 120.200 0.266 0.000 2.187 95 E HA -0.258 4.098 4.350 0.010 0.000 0.199 95 E C 1.348 177.996 176.600 0.081 0.000 1.004 95 E CA 1.423 57.930 56.400 0.178 0.000 0.813 95 E CB -0.231 29.541 29.700 0.121 0.000 0.736 95 E HN 0.684 nan 8.360 nan 0.000 0.468 96 K N 0.232 120.708 120.400 0.126 0.000 2.439 96 K HA -0.049 4.277 4.320 0.010 0.000 0.197 96 K C 0.690 177.307 176.600 0.027 0.000 1.041 96 K CA 0.934 57.248 56.287 0.044 0.000 0.970 96 K CB 0.213 32.712 32.500 -0.003 0.000 0.773 96 K HN 0.156 nan 8.250 nan 0.000 0.479 97 D N 0.409 120.862 120.400 0.088 0.000 2.342 97 D HA 0.026 4.672 4.640 0.010 0.000 0.221 97 D C 1.201 177.482 176.300 -0.031 0.000 1.101 97 D CA 0.131 54.170 54.000 0.064 0.000 0.837 97 D CB 0.293 41.190 40.800 0.162 0.000 0.938 97 D HN 0.147 nan 8.370 nan 0.000 0.508 98 M N 1.019 120.460 119.600 -0.264 0.000 2.358 98 M HA -0.135 4.351 4.480 0.010 0.000 0.264 98 M C 1.357 177.058 176.300 -0.999 0.000 1.064 98 M CA 1.102 55.924 55.300 -0.797 0.000 1.093 98 M CB -0.138 31.949 32.600 -0.854 0.000 1.401 98 M HN 0.060 nan 8.290 nan 0.000 0.440 99 N N 0.947 119.166 118.700 -0.801 0.000 2.575 99 N HA -0.099 4.647 4.740 0.010 0.000 0.192 99 N C 1.357 176.509 175.510 -0.597 0.000 1.200 99 N CA 0.533 53.059 53.050 -0.874 0.000 0.897 99 N CB -0.706 37.575 38.487 -0.344 0.000 0.990 99 N HN 0.620 nan 8.380 nan 0.000 0.449 100 I N -2.477 117.777 120.570 -0.527 0.000 2.830 100 I HA -0.051 4.124 4.170 0.010 0.000 0.263 100 I C 1.837 177.373 176.117 -0.968 0.000 1.230 100 I CA 0.433 61.412 61.300 -0.536 0.000 1.480 100 I CB -0.223 37.568 38.000 -0.349 0.000 1.095 100 I HN 0.007 nan 8.210 nan 0.000 0.455 101 I N 1.900 121.863 120.570 -1.012 0.000 2.163 101 I HA -0.149 4.027 4.170 0.010 0.000 0.243 101 I C -0.162 175.518 176.117 -0.728 0.000 1.085 101 I CA 1.640 62.284 61.300 -1.094 0.000 1.347 101 I CB -1.594 36.046 38.000 -0.599 0.000 1.044 101 I HN 0.212 nan 8.210 nan 0.000 0.408 102 P HA -0.178 nan 4.420 nan 0.000 0.218 102 P C 1.744 178.923 177.300 -0.202 0.000 1.148 102 P CA 1.765 64.734 63.100 -0.218 0.000 0.822 102 P CB -0.145 31.480 31.700 -0.126 0.000 0.784 103 S N -1.833 113.691 115.700 -0.293 0.000 2.447 103 S HA -0.137 4.339 4.470 0.010 0.000 0.233 103 S C 1.667 176.263 174.600 -0.006 0.000 1.006 103 S CA 0.738 58.845 58.200 -0.156 0.000 0.957 103 S CB -1.508 61.597 63.200 -0.158 0.000 0.773 103 S HN -0.070 nan 8.310 nan 0.000 0.507 104 F N 3.402 123.261 119.950 -0.151 0.000 2.333 104 F HA 0.037 4.569 4.527 0.008 0.000 0.300 104 F C 2.239 177.975 175.800 -0.107 0.000 1.083 104 F CA 0.501 58.401 58.000 -0.166 0.000 1.395 104 F CB -0.899 37.957 39.000 -0.239 0.000 1.056 104 F HN 0.492 nan 8.300 nan 0.000 0.529 105 K N -0.134 120.319 120.400 0.087 0.000 2.280 105 K HA -0.167 4.159 4.320 0.010 0.000 0.202 105 K C 1.048 177.669 176.600 0.035 0.000 1.047 105 K CA 1.795 58.110 56.287 0.046 0.000 0.942 105 K CB -0.379 32.131 32.500 0.018 0.000 0.739 105 K HN 0.045 nan 8.250 nan 0.000 0.457 106 D N 1.308 121.728 120.400 0.034 0.000 2.312 106 D HA -0.093 4.553 4.640 0.010 0.000 0.211 106 D C 1.879 178.200 176.300 0.035 0.000 0.964 106 D CA 1.358 55.370 54.000 0.020 0.000 0.877 106 D CB 0.152 40.962 40.800 0.016 0.000 0.924 106 D HN 0.492 nan 8.370 nan 0.000 0.515 107 S N -0.786 114.940 115.700 0.044 0.000 2.461 107 S HA 0.262 4.738 4.470 0.010 0.000 0.228 107 S C 1.181 175.819 174.600 0.063 0.000 1.005 107 S CA 0.673 58.896 58.200 0.038 0.000 0.942 107 S CB 0.522 63.706 63.200 -0.026 0.000 0.776 107 S HN 0.316 nan 8.310 nan 0.000 0.514 108 G N -0.049 108.788 108.800 0.062 0.000 2.350 108 G HA2 0.250 4.216 3.960 0.010 0.000 0.276 108 G HA3 0.250 4.216 3.960 0.010 0.000 0.276 108 G C -1.685 173.291 174.900 0.126 0.000 1.313 108 G CA -0.574 44.584 45.100 0.096 0.000 0.903 108 G HN 0.300 nan 8.290 nan 0.000 0.490 109 Y N 1.265 121.571 120.300 0.009 0.000 2.359 109 Y HA 0.612 5.168 4.550 0.009 0.000 0.330 109 Y C 0.373 176.279 175.900 0.009 0.000 1.143 109 Y CA -1.364 56.738 58.100 0.004 0.000 1.318 109 Y CB 0.582 39.045 38.460 0.004 0.000 1.234 109 Y HN 0.358 nan 8.280 nan 0.000 0.522 110 I N 9.835 130.201 120.570 -0.341 0.000 2.442 110 I HA 0.197 4.373 4.170 0.010 0.000 0.279 110 I C -2.005 173.744 176.117 -0.613 0.000 1.081 110 I CA -2.140 58.939 61.300 -0.369 0.000 1.197 110 I CB 0.930 38.856 38.000 -0.123 0.000 1.394 110 I HN 0.533 nan 8.210 nan 0.000 0.488 111 P HA 0.003 nan 4.420 nan 0.000 0.227 111 P C 0.200 177.364 177.300 -0.227 0.000 1.161 111 P CA 0.963 63.669 63.100 -0.657 0.000 0.788 111 P CB 0.868 32.250 31.700 -0.529 0.000 0.822 112 D N -1.054 119.245 120.400 -0.169 0.000 2.411 112 D HA 0.057 4.702 4.640 0.010 0.000 0.239 112 D C 0.532 176.810 176.300 -0.037 0.000 1.307 112 D CA -0.126 53.833 54.000 -0.070 0.000 0.930 112 D CB 0.236 41.009 40.800 -0.045 0.000 1.395 112 D HN -0.289 nan 8.370 nan 0.000 0.536 113 T N 1.489 116.029 114.554 -0.022 0.000 3.055 113 T HA -0.031 4.325 4.350 0.010 0.000 0.265 113 T C 1.529 176.244 174.700 0.025 0.000 1.111 113 T CA 1.176 63.279 62.100 0.005 0.000 1.118 113 T CB 0.214 69.085 68.868 0.006 0.000 0.909 113 T HN 0.032 nan 8.240 nan 0.000 0.501 114 K N 1.494 121.906 120.400 0.020 0.000 2.025 114 K HA 0.281 4.607 4.320 0.010 0.000 0.207 114 K C 2.375 179.004 176.600 0.048 0.000 1.049 114 K CA 1.336 57.642 56.287 0.032 0.000 0.933 114 K CB -0.853 31.662 32.500 0.025 0.000 0.714 114 K HN 0.347 nan 8.250 nan 0.000 0.438 115 A N 0.217 123.064 122.820 0.044 0.000 2.070 115 A HA -0.126 4.200 4.320 0.010 0.000 0.220 115 A C 1.981 179.612 177.584 0.079 0.000 1.159 115 A CA 1.436 53.509 52.037 0.060 0.000 0.656 115 A CB -0.539 18.491 19.000 0.050 0.000 0.800 115 A HN 0.248 nan 8.150 nan 0.000 0.453 116 M N -1.178 118.466 119.600 0.075 0.000 2.394 116 M HA 0.123 4.609 4.480 0.010 0.000 0.264 116 M C 0.607 176.994 176.300 0.146 0.000 1.073 116 M CA 0.555 55.918 55.300 0.105 0.000 1.111 116 M CB -0.118 32.536 32.600 0.090 0.000 1.401 116 M HN 0.340 nan 8.290 nan 0.000 0.448 117 L N 1.851 123.149 121.223 0.123 0.000 2.295 117 L HA 0.110 4.456 4.340 0.010 0.000 0.288 117 L C 0.686 177.657 176.870 0.167 0.000 1.079 117 L CA -0.415 54.506 54.840 0.135 0.000 0.830 117 L CB 0.410 42.520 42.059 0.086 0.000 1.200 117 L HN 0.121 nan 8.230 nan 0.000 0.438 118 I N 4.951 125.660 120.570 0.232 0.000 2.556 118 I HA 0.067 4.243 4.170 0.010 0.000 0.251 118 I C -0.034 176.264 176.117 0.302 0.000 1.105 118 I CA 0.778 62.237 61.300 0.266 0.000 1.436 118 I CB -0.453 37.752 38.000 0.342 0.000 1.139 118 I HN 0.510 nan 8.210 nan 0.000 0.438 119 Y N 0.519 120.909 120.300 0.150 0.000 2.519 119 Y HA 0.484 5.040 4.550 0.009 0.000 0.336 119 Y C -1.805 174.166 175.900 0.119 0.000 1.089 119 Y CA -1.706 56.467 58.100 0.121 0.000 1.025 119 Y CB 1.520 40.052 38.460 0.120 0.000 1.318 119 Y HN 0.002 nan 8.280 nan 0.000 0.452 120 D N 4.191 124.143 120.400 -0.746 0.000 2.337 120 D HA 0.134 4.780 4.640 0.010 0.000 0.238 120 D C 0.293 176.176 176.300 -0.695 0.000 1.331 120 D CA -0.162 53.510 54.000 -0.548 0.000 0.967 120 D CB 0.885 41.560 40.800 -0.208 0.000 1.382 120 D HN 0.830 nan 8.370 nan 0.000 0.549 121 E N 1.307 121.025 120.200 -0.803 0.000 2.058 121 E HA -0.191 4.165 4.350 0.010 0.000 0.194 121 E C 1.177 177.677 176.600 -0.167 0.000 0.997 121 E CA 1.947 58.119 56.400 -0.381 0.000 0.801 121 E CB 0.430 30.081 29.700 -0.082 0.000 0.746 121 E HN 0.506 nan 8.360 nan 0.000 0.450 122 T N -4.503 109.963 114.554 -0.146 0.000 3.014 122 T HA 0.334 4.690 4.350 0.010 0.000 0.250 122 T C 1.402 176.044 174.700 -0.097 0.000 1.060 122 T CA 0.622 62.669 62.100 -0.090 0.000 1.040 122 T CB 0.932 69.758 68.868 -0.070 0.000 0.971 122 T HN 0.348 nan 8.240 nan 0.000 0.497 123 G N 1.053 109.781 108.800 -0.120 0.000 2.194 123 G HA2 -0.330 3.636 3.960 0.010 0.000 0.236 123 G HA3 -0.330 3.636 3.960 0.010 0.000 0.236 123 G C 0.748 175.572 174.900 -0.126 0.000 0.987 123 G CA 0.580 45.615 45.100 -0.108 0.000 0.635 123 G HN 0.569 nan 8.290 nan 0.000 0.520 124 Q N -0.568 119.151 119.800 -0.136 0.000 2.084 124 Q HA 0.029 4.375 4.340 0.010 0.000 0.202 124 Q C 2.558 178.477 176.000 -0.136 0.000 0.978 124 Q CA 2.017 57.716 55.803 -0.174 0.000 0.844 124 Q CB -0.168 28.500 28.738 -0.116 0.000 0.898 124 Q HN 0.680 nan 8.270 nan 0.000 0.426 125 L N 1.065 122.247 121.223 -0.069 0.000 2.017 125 L HA -0.205 4.141 4.340 0.010 0.000 0.208 125 L C 2.263 179.133 176.870 -0.000 0.000 1.073 125 L CA 2.066 56.903 54.840 -0.004 0.000 0.745 125 L CB -0.766 41.288 42.059 -0.008 0.000 0.894 125 L HN 0.302 nan 8.230 nan 0.000 0.432 126 E N -0.085 120.092 120.200 -0.039 0.000 2.097 126 E HA -0.284 4.072 4.350 0.010 0.000 0.196 126 E C 1.872 178.436 176.600 -0.061 0.000 1.000 126 E CA 1.743 58.122 56.400 -0.035 0.000 0.804 126 E CB -0.208 29.465 29.700 -0.044 0.000 0.740 126 E HN 0.593 nan 8.360 nan 0.000 0.454 127 N N -0.320 118.302 118.700 -0.129 0.000 2.120 127 N HA -0.151 4.595 4.740 0.010 0.000 0.188 127 N C 1.731 177.127 175.510 -0.190 0.000 1.024 127 N CA 1.247 54.179 53.050 -0.198 0.000 0.852 127 N CB -0.696 37.604 38.487 -0.312 0.000 1.003 127 N HN 0.260 nan 8.380 nan 0.000 0.424 128 Y N 1.000 121.234 120.300 -0.111 0.000 2.200 128 Y HA 0.026 4.583 4.550 0.011 0.000 0.290 128 Y C 2.181 178.021 175.900 -0.100 0.000 1.137 128 Y CA 0.651 58.674 58.100 -0.129 0.000 1.163 128 Y CB -0.603 37.745 38.460 -0.186 0.000 0.988 128 Y HN 0.021 nan 8.280 nan 0.000 0.518 129 L N -1.287 119.985 121.223 0.082 0.000 2.083 129 L HA -0.250 4.095 4.340 0.010 0.000 0.209 129 L C 2.344 179.225 176.870 0.017 0.000 1.083 129 L CA 1.491 56.358 54.840 0.044 0.000 0.752 129 L CB -0.688 41.398 42.059 0.044 0.000 0.899 129 L HN 0.100 nan 8.230 nan 0.000 0.433 130 S N -0.490 115.208 115.700 -0.002 0.000 2.419 130 S HA -0.165 4.311 4.470 0.010 0.000 0.233 130 S C 1.725 176.319 174.600 -0.010 0.000 1.016 130 S CA 0.994 59.187 58.200 -0.012 0.000 0.974 130 S CB -0.185 62.998 63.200 -0.029 0.000 0.786 130 S HN 0.463 nan 8.310 nan 0.000 0.492 131 E N 0.827 121.023 120.200 -0.007 0.000 2.265 131 E HA -0.099 4.257 4.350 0.010 0.000 0.196 131 E C 1.778 178.379 176.600 0.002 0.000 0.996 131 E CA 1.098 57.496 56.400 -0.003 0.000 0.832 131 E CB -0.203 29.502 29.700 0.009 0.000 0.756 131 E HN 0.753 nan 8.360 nan 0.000 0.491 132 I N -2.931 117.643 120.570 0.006 0.000 4.057 132 I HA 0.190 4.366 4.170 0.010 0.000 0.334 132 I C 0.878 177.000 176.117 0.008 0.000 1.308 132 I CA -0.422 60.883 61.300 0.009 0.000 1.125 132 I CB 0.724 38.732 38.000 0.013 0.000 1.034 132 I HN -0.231 nan 8.210 nan 0.000 0.401 133 S N 1.918 117.620 115.700 0.004 0.000 2.544 133 S HA 0.352 4.828 4.470 0.010 0.000 0.290 133 S C 1.457 176.069 174.600 0.020 0.000 1.276 133 S CA 1.023 59.222 58.200 -0.002 0.000 1.075 133 S CB -0.045 63.154 63.200 -0.001 0.000 0.849 133 S HN 0.956 nan 8.310 nan 0.000 0.494 134 G N 3.077 111.893 108.800 0.026 0.000 2.212 134 G HA2 -0.215 3.751 3.960 0.010 0.000 0.266 134 G HA3 -0.215 3.751 3.960 0.010 0.000 0.266 134 G C 0.350 175.373 174.900 0.205 0.000 0.978 134 G CA 0.241 45.422 45.100 0.136 0.000 0.632 134 G HN 1.453 nan 8.290 nan 0.000 0.537 135 A N 0.142 123.035 122.820 0.123 0.000 2.407 135 A HA 0.765 5.090 4.320 0.010 0.000 0.248 135 A C 0.703 178.401 177.584 0.191 0.000 1.082 135 A CA 1.065 53.171 52.037 0.114 0.000 0.785 135 A CB 0.237 19.270 19.000 0.055 0.000 1.020 135 A HN 1.703 nan 8.150 nan 0.000 0.489 136 R N 1.117 121.691 120.500 0.123 0.000 2.594 136 R HA 0.616 4.962 4.340 0.010 0.000 0.265 136 R C -3.347 172.957 176.300 0.007 0.000 1.070 136 R CA -1.510 54.650 56.100 0.101 0.000 0.909 136 R CB 0.334 30.689 30.300 0.091 0.000 1.243 136 R HN 0.404 nan 8.270 nan 0.000 0.455 137 P HA 0.096 nan 4.420 nan 0.000 0.272 137 P C -1.086 176.137 177.300 -0.129 0.000 1.223 137 P CA -0.568 62.477 63.100 -0.091 0.000 0.784 137 P CB 0.543 32.160 31.700 -0.138 0.000 0.923 138 N N 2.328 120.943 118.700 -0.141 0.000 2.462 138 N HA 0.062 4.808 4.740 0.010 0.000 0.242 138 N C 0.615 175.973 175.510 -0.252 0.000 1.010 138 N CA -0.242 52.713 53.050 -0.158 0.000 0.939 138 N CB 0.429 38.856 38.487 -0.101 0.000 1.127 138 N HN 0.129 nan 8.380 nan 0.000 0.509 139 R N 2.680 122.957 120.500 -0.373 0.000 2.276 139 R HA 0.140 4.486 4.340 0.010 0.000 0.203 139 R C 0.272 176.310 176.300 -0.437 0.000 1.017 139 R CA 0.191 55.889 56.100 -0.670 0.000 1.010 139 R CB -0.092 29.493 30.300 -1.192 0.000 0.900 139 R HN 0.549 nan 8.270 nan 0.000 0.469 140 L N 2.797 123.899 121.223 -0.201 0.000 2.384 140 L HA 0.134 4.480 4.340 0.010 0.000 0.258 140 L C 0.208 177.098 176.870 0.033 0.000 1.266 140 L CA -0.118 54.711 54.840 -0.019 0.000 1.162 140 L CB -0.343 41.757 42.059 0.068 0.000 1.375 140 L HN 0.026 nan 8.230 nan 0.000 0.420 141 T N -3.977 110.483 114.554 -0.158 0.000 2.903 141 T HA 0.220 4.576 4.350 0.010 0.000 0.299 141 T C 0.638 175.036 174.700 -0.502 0.000 1.093 141 T CA -0.812 61.191 62.100 -0.162 0.000 1.002 141 T CB 2.428 71.218 68.868 -0.131 0.000 1.127 141 T HN 0.374 nan 8.240 nan 0.000 0.488 142 E N 0.322 120.366 120.200 -0.261 0.000 2.118 142 E HA -0.192 4.164 4.350 0.010 0.000 0.195 142 E C 1.437 177.943 176.600 -0.157 0.000 0.992 142 E CA 1.554 57.816 56.400 -0.230 0.000 0.804 142 E CB 0.014 29.748 29.700 0.058 0.000 0.741 142 E HN 0.756 nan 8.360 nan 0.000 0.458 143 E N 0.499 120.646 120.200 -0.089 0.000 2.085 143 E HA -0.173 4.183 4.350 0.010 0.000 0.194 143 E C 1.804 178.414 176.600 0.016 0.000 0.994 143 E CA 1.228 57.615 56.400 -0.021 0.000 0.801 143 E CB -0.137 29.547 29.700 -0.025 0.000 0.743 143 E HN 0.223 nan 8.360 nan 0.000 0.453 144 N N 0.068 118.744 118.700 -0.040 0.000 2.106 144 N HA -0.063 4.683 4.740 0.010 0.000 0.188 144 N C 1.626 177.195 175.510 0.099 0.000 1.029 144 N CA 1.371 54.473 53.050 0.087 0.000 0.848 144 N CB -0.493 38.014 38.487 0.033 0.000 1.007 144 N HN 0.193 nan 8.380 nan 0.000 0.423 145 A N 1.592 124.332 122.820 -0.135 0.000 1.883 145 A HA -0.158 4.167 4.320 0.010 0.000 0.217 145 A C 2.095 179.679 177.584 0.001 0.000 1.186 145 A CA 1.446 53.408 52.037 -0.125 0.000 0.624 145 A CB -0.560 18.188 19.000 -0.419 0.000 0.822 145 A HN 0.260 nan 8.150 nan 0.000 0.444 146 N N -1.243 117.462 118.700 0.009 0.000 2.106 146 N HA -0.128 4.618 4.740 0.010 0.000 0.188 146 N C 1.560 177.134 175.510 0.106 0.000 1.029 146 N CA 1.563 54.649 53.050 0.060 0.000 0.848 146 N CB -0.518 38.006 38.487 0.062 0.000 1.007 146 N HN 0.521 nan 8.380 nan 0.000 0.423 147 F N 2.020 121.989 119.950 0.031 0.000 2.102 147 F HA -0.079 4.452 4.527 0.007 0.000 0.298 147 F C 2.201 178.045 175.800 0.073 0.000 1.105 147 F CA 1.110 59.143 58.000 0.055 0.000 1.239 147 F CB -0.361 38.680 39.000 0.068 0.000 0.991 147 F HN -0.063 nan 8.300 nan 0.000 0.474 148 L N -0.368 120.948 121.223 0.155 0.000 2.046 148 L HA -0.238 4.108 4.340 0.010 0.000 0.208 148 L C 2.485 179.362 176.870 0.011 0.000 1.077 148 L CA 1.175 56.053 54.840 0.064 0.000 0.747 148 L CB -0.749 41.387 42.059 0.128 0.000 0.896 148 L HN 0.233 nan 8.230 nan 0.000 0.432 149 L N -1.314 119.921 121.223 0.020 0.000 2.056 149 L HA -0.226 4.120 4.340 0.010 0.000 0.207 149 L C 2.726 179.625 176.870 0.049 0.000 1.078 149 L CA 1.013 55.875 54.840 0.036 0.000 0.749 149 L CB -0.497 41.575 42.059 0.021 0.000 0.901 149 L HN 0.392 nan 8.230 nan 0.000 0.433 150 C N -0.447 118.834 119.300 -0.031 0.000 2.432 150 C HA -0.158 4.308 4.460 0.010 0.000 0.277 150 C C 2.622 177.531 174.990 -0.134 0.000 1.249 150 C CA 1.191 60.167 59.018 -0.070 0.000 1.725 150 C CB -1.131 26.554 27.740 -0.091 0.000 2.028 150 C HN 0.572 nan 8.230 nan 0.000 0.477 151 N N 0.218 118.734 118.700 -0.308 0.000 2.120 151 N HA -0.140 4.606 4.740 0.010 0.000 0.188 151 N C 1.479 176.935 175.510 -0.090 0.000 1.024 151 N CA 1.351 54.200 53.050 -0.334 0.000 0.852 151 N CB -0.437 37.672 38.487 -0.630 0.000 1.003 151 N HN 0.521 nan 8.380 nan 0.000 0.424 152 F N 0.854 120.735 119.950 -0.116 0.000 2.095 152 F HA -0.166 4.367 4.527 0.010 0.000 0.298 152 F C 2.352 178.185 175.800 0.056 0.000 1.104 152 F CA 1.559 59.551 58.000 -0.014 0.000 1.232 152 F CB -0.574 38.415 39.000 -0.019 0.000 0.987 152 F HN -0.027 nan 8.300 nan 0.000 0.475 153 S N 0.316 116.103 115.700 0.145 0.000 2.368 153 S HA -0.259 4.217 4.470 0.010 0.000 0.225 153 S C 1.920 176.529 174.600 0.014 0.000 1.030 153 S CA 1.360 59.607 58.200 0.079 0.000 0.999 153 S CB -0.930 62.329 63.200 0.098 0.000 0.844 153 S HN 0.639 nan 8.310 nan 0.000 0.459 154 N N 1.228 119.912 118.700 -0.026 0.000 2.007 154 N HA -0.139 4.607 4.740 0.010 0.000 0.197 154 N C 1.749 177.230 175.510 -0.049 0.000 1.050 154 N CA 1.428 54.454 53.050 -0.040 0.000 0.856 154 N CB -0.237 38.211 38.487 -0.064 0.000 1.050 154 N HN 0.315 nan 8.380 nan 0.000 0.423 155 L N -0.800 120.372 121.223 -0.086 0.000 2.141 155 L HA -0.129 4.217 4.340 0.010 0.000 0.209 155 L C 2.334 179.146 176.870 -0.098 0.000 1.094 155 L CA 0.944 55.728 54.840 -0.093 0.000 0.763 155 L CB -0.513 41.485 42.059 -0.101 0.000 0.908 155 L HN 0.433 nan 8.230 nan 0.000 0.437 156 W N 0.625 121.700 121.300 -0.375 0.000 2.355 156 W HA -0.242 4.424 4.660 0.009 0.000 0.309 156 W C 2.343 178.813 176.519 -0.081 0.000 1.206 156 W CA 1.280 58.438 57.345 -0.311 0.000 1.284 156 W CB -0.082 28.978 29.460 -0.667 0.000 1.145 156 W HN 0.036 nan 8.180 nan 0.000 0.502 157 L N 0.938 122.282 121.223 0.201 0.000 2.093 157 L HA -0.149 4.197 4.340 0.010 0.000 0.208 157 L C 2.477 179.280 176.870 -0.112 0.000 1.085 157 L CA 2.463 57.352 54.840 0.081 0.000 0.755 157 L CB -1.123 40.987 42.059 0.084 0.000 0.904 157 L HN 0.254 nan 8.230 nan 0.000 0.435 158 M N -1.196 118.345 119.600 -0.098 0.000 2.086 158 M HA -0.119 4.367 4.480 0.010 0.000 0.261 158 M C 2.046 178.234 176.300 -0.185 0.000 1.067 158 M CA 2.215 57.446 55.300 -0.115 0.000 1.116 158 M CB -0.720 31.831 32.600 -0.080 0.000 1.348 158 M HN 0.311 nan 8.290 nan 0.000 0.407 159 G N 0.292 108.966 108.800 -0.210 0.000 2.418 159 G HA2 -0.239 3.727 3.960 0.010 0.000 0.217 159 G HA3 -0.239 3.727 3.960 0.010 0.000 0.217 159 G C 1.325 175.765 174.900 -0.767 0.000 1.158 159 G CA 1.004 45.932 45.100 -0.286 0.000 0.771 159 G HN 0.509 nan 8.290 nan 0.000 0.545 160 I N 0.985 121.007 120.570 -0.913 0.000 2.394 160 I HA -0.062 4.114 4.170 0.010 0.000 0.251 160 I C 2.243 178.048 176.117 -0.521 0.000 1.136 160 I CA 0.819 61.516 61.300 -1.006 0.000 1.425 160 I CB -0.173 37.179 38.000 -1.080 0.000 1.079 160 I HN 0.023 nan 8.210 nan 0.000 0.425 161 N N 0.248 118.777 118.700 -0.285 0.000 2.084 161 N HA -0.147 4.599 4.740 0.010 0.000 0.190 161 N C 2.086 177.470 175.510 -0.210 0.000 1.030 161 N CA 2.031 55.000 53.050 -0.135 0.000 0.849 161 N CB -0.449 38.007 38.487 -0.051 0.000 1.012 161 N HN 0.467 nan 8.380 nan 0.000 0.423 162 V N -0.213 119.543 119.914 -0.264 0.000 2.667 162 V HA -0.067 4.059 4.120 0.010 0.000 0.252 162 V C 2.218 178.102 176.094 -0.351 0.000 1.065 162 V CA 0.994 63.139 62.300 -0.258 0.000 1.083 162 V CB -0.658 31.041 31.823 -0.206 0.000 0.692 162 V HN 0.075 nan 8.190 nan 0.000 0.468 163 L N 0.934 121.871 121.223 -0.477 0.000 2.027 163 L HA -0.049 4.296 4.340 0.010 0.000 0.206 163 L C 2.568 179.201 176.870 -0.395 0.000 1.074 163 L CA 2.133 56.643 54.840 -0.551 0.000 0.745 163 L CB -0.939 40.562 42.059 -0.930 0.000 0.898 163 L HN 0.273 nan 8.230 nan 0.000 0.433 164 K N -0.652 119.573 120.400 -0.293 0.000 2.063 164 K HA -0.232 4.094 4.320 0.010 0.000 0.208 164 K C 2.290 178.824 176.600 -0.110 0.000 1.048 164 K CA 1.717 57.962 56.287 -0.071 0.000 0.928 164 K CB -0.321 32.132 32.500 -0.079 0.000 0.713 164 K HN 0.297 nan 8.250 nan 0.000 0.442 165 R N 0.054 120.446 120.500 -0.181 0.000 2.159 165 R HA -0.145 4.201 4.340 0.010 0.000 0.237 165 R C 0.926 177.073 176.300 -0.255 0.000 1.131 165 R CA 1.570 57.563 56.100 -0.178 0.000 0.982 165 R CB -0.037 30.159 30.300 -0.173 0.000 0.868 165 R HN 0.428 nan 8.270 nan 0.000 0.453 166 G N 0.176 108.701 108.800 -0.458 0.000 2.144 166 G HA2 -0.225 3.741 3.960 0.010 0.000 0.218 166 G HA3 -0.225 3.741 3.960 0.010 0.000 0.218 166 G C -0.401 173.934 174.900 -0.941 0.000 0.988 166 G CA 0.111 44.691 45.100 -0.867 0.000 0.659 166 G HN 0.475 nan 8.290 nan 0.000 0.522 167 E N 0.642 120.488 120.200 -0.590 0.000 1.972 167 E HA 0.346 4.702 4.350 0.010 0.000 0.292 167 E C 0.894 177.302 176.600 -0.319 0.000 1.193 167 E CA -0.628 55.553 56.400 -0.365 0.000 1.228 167 E CB -0.040 29.527 29.700 -0.221 0.000 1.167 167 E HN 0.566 nan 8.360 nan 0.000 0.479 168 Y N 0.504 120.761 120.300 -0.071 0.000 2.200 168 Y HA -0.216 4.341 4.550 0.010 0.000 0.290 168 Y C 2.375 178.243 175.900 -0.053 0.000 1.137 168 Y CA 1.119 59.176 58.100 -0.071 0.000 1.163 168 Y CB -0.404 38.030 38.460 -0.043 0.000 0.988 168 Y HN 0.452 nan 8.280 nan 0.000 0.518 169 A N 0.100 122.978 122.820 0.097 0.000 1.930 169 A HA -0.174 4.151 4.320 0.010 0.000 0.217 169 A C 2.337 179.930 177.584 0.015 0.000 1.175 169 A CA 1.584 53.652 52.037 0.051 0.000 0.627 169 A CB -0.630 18.392 19.000 0.037 0.000 0.815 169 A HN 0.414 nan 8.150 nan 0.000 0.443 170 R N 0.328 120.818 120.500 -0.018 0.000 2.090 170 R HA -0.117 4.228 4.340 0.010 0.000 0.228 170 R C 2.461 178.743 176.300 -0.030 0.000 1.110 170 R CA 1.796 57.875 56.100 -0.034 0.000 0.973 170 R CB -0.264 29.998 30.300 -0.063 0.000 0.869 170 R HN 0.645 nan 8.270 nan 0.000 0.440 171 S N 0.596 116.267 115.700 -0.048 0.000 2.399 171 S HA -0.164 4.312 4.470 0.010 0.000 0.231 171 S C 1.959 176.627 174.600 0.114 0.000 1.022 171 S CA 1.014 59.203 58.200 -0.018 0.000 0.983 171 S CB -0.384 62.718 63.200 -0.165 0.000 0.803 171 S HN 0.325 nan 8.310 nan 0.000 0.480 172 L N 2.082 123.347 121.223 0.070 0.000 2.017 172 L HA 0.044 4.390 4.340 0.010 0.000 0.208 172 L C 2.636 179.518 176.870 0.019 0.000 1.073 172 L CA 2.271 57.142 54.840 0.050 0.000 0.745 172 L CB -1.024 41.057 42.059 0.037 0.000 0.894 172 L HN 0.510 nan 8.230 nan 0.000 0.432 173 E N -0.597 119.612 120.200 0.015 0.000 2.058 173 E HA -0.257 4.099 4.350 0.010 0.000 0.194 173 E C 2.249 178.850 176.600 0.001 0.000 0.997 173 E CA 1.791 58.194 56.400 0.006 0.000 0.801 173 E CB -0.247 29.455 29.700 0.002 0.000 0.746 173 E HN 0.570 nan 8.360 nan 0.000 0.450 174 L N 0.417 121.645 121.223 0.008 0.000 2.093 174 L HA -0.179 4.167 4.340 0.010 0.000 0.208 174 L C 2.642 179.490 176.870 -0.037 0.000 1.085 174 L CA 0.395 55.236 54.840 0.001 0.000 0.755 174 L CB -0.343 41.729 42.059 0.021 0.000 0.904 174 L HN 0.273 nan 8.230 nan 0.000 0.435 175 L N -0.021 121.162 121.223 -0.065 0.000 2.079 175 L HA -0.244 4.102 4.340 0.010 0.000 0.210 175 L C 2.795 179.595 176.870 -0.117 0.000 1.081 175 L CA 2.235 56.935 54.840 -0.232 0.000 0.752 175 L CB -0.561 41.337 42.059 -0.269 0.000 0.896 175 L HN 0.403 nan 8.230 nan 0.000 0.433 176 S N -1.819 113.850 115.700 -0.052 0.000 2.423 176 S HA -0.217 4.259 4.470 0.010 0.000 0.231 176 S C 1.824 176.435 174.600 0.017 0.000 1.014 176 S CA 1.064 59.258 58.200 -0.009 0.000 0.965 176 S CB -0.533 62.669 63.200 0.003 0.000 0.785 176 S HN 0.676 nan 8.310 nan 0.000 0.495 177 Q N 0.983 120.786 119.800 0.005 0.000 2.049 177 Q HA 0.129 4.475 4.340 0.010 0.000 0.198 177 Q C 2.297 178.317 176.000 0.035 0.000 0.971 177 Q CA 1.383 57.197 55.803 0.018 0.000 0.833 177 Q CB -0.500 28.242 28.738 0.008 0.000 0.896 177 Q HN 0.502 nan 8.270 nan 0.000 0.434 178 L N 0.693 121.924 121.223 0.013 0.000 2.043 178 L HA -0.301 4.045 4.340 0.010 0.000 0.212 178 L C 2.501 179.482 176.870 0.185 0.000 1.075 178 L CA 1.498 56.385 54.840 0.080 0.000 0.752 178 L CB -0.433 41.609 42.059 -0.028 0.000 0.891 178 L HN 0.316 nan 8.230 nan 0.000 0.432 179 Q N -0.266 119.618 119.800 0.139 0.000 2.096 179 Q HA -0.220 4.126 4.340 0.010 0.000 0.204 179 Q C 2.272 178.404 176.000 0.220 0.000 0.982 179 Q CA 1.515 57.483 55.803 0.275 0.000 0.850 179 Q CB -0.008 28.870 28.738 0.234 0.000 0.901 179 Q HN 0.446 nan 8.270 nan 0.000 0.422 180 K N 0.244 120.704 120.400 0.099 0.000 2.057 180 K HA -0.101 4.225 4.320 0.010 0.000 0.206 180 K C 1.764 178.334 176.600 -0.049 0.000 1.050 180 K CA 1.054 57.340 56.287 -0.002 0.000 0.935 180 K CB -0.112 32.383 32.500 -0.009 0.000 0.715 180 K HN 0.156 nan 8.250 nan 0.000 0.439 181 N N 0.552 119.266 118.700 0.024 0.000 2.166 181 N HA -0.102 4.644 4.740 0.010 0.000 0.186 181 N C 1.723 177.230 175.510 -0.005 0.000 1.019 181 N CA 1.409 54.472 53.050 0.022 0.000 0.856 181 N CB -0.531 38.039 38.487 0.139 0.000 0.993 181 N HN 0.133 nan 8.380 nan 0.000 0.426 182 T N 1.621 116.213 114.554 0.064 0.000 2.788 182 T HA 0.012 4.368 4.350 0.010 0.000 0.268 182 T C 2.053 176.688 174.700 -0.107 0.000 1.044 182 T CA 0.562 62.664 62.100 0.004 0.000 1.139 182 T CB -0.161 68.798 68.868 0.151 0.000 0.867 182 T HN 0.158 nan 8.240 nan 0.000 0.454 183 L N 0.637 121.742 121.223 -0.197 0.000 2.083 183 L HA -0.135 4.211 4.340 0.010 0.000 0.209 183 L C 2.859 179.582 176.870 -0.245 0.000 1.083 183 L CA 1.392 56.036 54.840 -0.328 0.000 0.752 183 L CB -0.572 41.235 42.059 -0.420 0.000 0.899 183 L HN 0.333 nan 8.230 nan 0.000 0.433 184 Q N -0.173 119.454 119.800 -0.288 0.000 2.119 184 Q HA -0.161 4.184 4.340 0.010 0.000 0.201 184 Q C 2.391 178.302 176.000 -0.149 0.000 0.972 184 Q CA 1.153 56.703 55.803 -0.422 0.000 0.847 184 Q CB -0.066 28.172 28.738 -0.834 0.000 0.903 184 Q HN 0.494 nan 8.270 nan 0.000 0.433 185 L N 0.234 121.398 121.223 -0.097 0.000 2.046 185 L HA -0.212 4.134 4.340 0.010 0.000 0.208 185 L C 2.233 179.100 176.870 -0.006 0.000 1.077 185 L CA 1.020 55.847 54.840 -0.021 0.000 0.747 185 L CB -0.337 41.678 42.059 -0.074 0.000 0.896 185 L HN 0.264 nan 8.230 nan 0.000 0.432 186 I N -0.654 119.885 120.570 -0.052 0.000 2.226 186 I HA -0.287 3.888 4.170 0.010 0.000 0.245 186 I C 2.700 178.814 176.117 -0.006 0.000 1.100 186 I CA 1.249 62.521 61.300 -0.045 0.000 1.374 186 I CB -0.307 37.642 38.000 -0.086 0.000 1.057 186 I HN 0.181 nan 8.210 nan 0.000 0.413 187 R N 0.168 120.677 120.500 0.015 0.000 2.096 187 R HA -0.118 4.228 4.340 0.010 0.000 0.235 187 R C 2.347 178.740 176.300 0.156 0.000 1.127 187 R CA 1.321 57.474 56.100 0.088 0.000 0.968 187 R CB -0.241 30.136 30.300 0.128 0.000 0.861 187 R HN 0.373 nan 8.270 nan 0.000 0.440 188 M N -0.123 119.603 119.600 0.209 0.000 2.077 188 M HA -0.111 4.375 4.480 0.010 0.000 0.261 188 M C 2.588 178.974 176.300 0.143 0.000 1.070 188 M CA 1.765 57.191 55.300 0.209 0.000 1.125 188 M CB -0.418 32.326 32.600 0.240 0.000 1.339 188 M HN 0.223 nan 8.290 nan 0.000 0.409 189 A N 0.352 123.229 122.820 0.095 0.000 1.908 189 A HA -0.169 4.157 4.320 0.010 0.000 0.218 189 A C 1.816 179.389 177.584 -0.018 0.000 1.181 189 A CA 1.689 53.747 52.037 0.035 0.000 0.627 189 A CB -0.639 18.345 19.000 -0.026 0.000 0.818 189 A HN 0.583 nan 8.150 nan 0.000 0.445 190 E N -0.704 119.489 120.200 -0.012 0.000 2.479 190 E HA 0.065 4.421 4.350 0.010 0.000 0.193 190 E C -0.551 176.051 176.600 0.003 0.000 1.049 190 E CA -0.072 56.314 56.400 -0.024 0.000 0.870 190 E CB 0.028 29.713 29.700 -0.025 0.000 0.944 190 E HN 0.528 nan 8.360 nan 0.000 0.492 191 K N 1.237 121.656 120.400 0.031 0.000 3.148 191 K HA -0.181 4.145 4.320 0.010 0.000 0.267 191 K C -0.335 176.277 176.600 0.021 0.000 0.996 191 K CA 0.265 56.571 56.287 0.032 0.000 0.737 191 K CB -1.323 31.186 32.500 0.016 0.000 1.308 191 K HN 0.027 nan 8.250 nan 0.000 0.470 192 N N 0.114 118.838 118.700 0.039 0.000 2.750 192 N HA 0.398 5.144 4.740 0.010 0.000 0.253 192 N C -0.350 175.207 175.510 0.079 0.000 1.408 192 N CA 0.141 53.212 53.050 0.035 0.000 0.780 192 N CB 1.232 39.732 38.487 0.021 0.000 1.191 192 N HN 0.281 nan 8.380 nan 0.000 0.511 193 A N 0.865 123.739 122.820 0.091 0.000 2.470 193 A HA 0.212 4.537 4.320 0.010 0.000 0.251 193 A C 1.195 178.889 177.584 0.183 0.000 1.245 193 A CA -0.149 52.009 52.037 0.201 0.000 0.932 193 A CB 0.231 19.339 19.000 0.179 0.000 1.037 193 A HN 0.329 nan 8.150 nan 0.000 0.522 194 D N 1.274 121.731 120.400 0.095 0.000 2.104 194 D HA -0.108 4.537 4.640 0.010 0.000 0.194 194 D C 0.112 176.513 176.300 0.169 0.000 0.994 194 D CA 1.088 55.147 54.000 0.099 0.000 0.830 194 D CB -0.113 40.727 40.800 0.068 0.000 0.959 194 D HN 0.284 nan 8.370 nan 0.000 0.452 195 N N 0.859 119.653 118.700 0.156 0.000 2.605 195 N HA -0.028 4.718 4.740 0.010 0.000 0.258 195 N C 0.439 176.063 175.510 0.189 0.000 1.156 195 N CA -0.080 53.055 53.050 0.142 0.000 1.008 195 N CB 0.287 38.820 38.487 0.077 0.000 1.354 195 N HN 0.398 nan 8.380 nan 0.000 0.509 196 W N 2.746 124.048 121.300 0.003 0.000 3.008 196 W HA 0.124 4.789 4.660 0.008 0.000 0.259 196 W C 0.952 177.474 176.519 0.005 0.000 1.045 196 W CA 0.184 57.530 57.345 0.001 0.000 1.814 196 W CB 0.061 29.523 29.460 0.003 0.000 1.089 196 W HN 0.256 nan 8.180 nan 0.000 0.606 197 L N 1.361 122.669 121.223 0.141 0.000 2.109 197 L HA -0.141 4.205 4.340 0.010 0.000 0.207 197 L C 0.944 177.802 176.870 -0.020 0.000 1.086 197 L CA 1.511 56.362 54.840 0.017 0.000 0.760 197 L CB -0.911 41.202 42.059 0.089 0.000 0.910 197 L HN 0.113 nan 8.230 nan 0.000 0.437 198 N N 0.805 119.514 118.700 0.014 0.000 3.331 198 N HA 0.035 4.780 4.740 0.010 0.000 0.303 198 N C 1.460 176.958 175.510 -0.021 0.000 1.326 198 N CA -0.198 52.851 53.050 -0.001 0.000 1.207 198 N CB 0.411 38.906 38.487 0.014 0.000 1.477 198 N HN 0.228 nan 8.380 nan 0.000 0.541 199 M N -0.399 119.156 119.600 -0.074 0.000 2.374 199 M HA -0.078 4.408 4.480 0.010 0.000 0.264 199 M C 1.104 177.341 176.300 -0.105 0.000 1.067 199 M CA 1.396 56.627 55.300 -0.115 0.000 1.103 199 M CB -1.042 31.422 32.600 -0.227 0.000 1.402 199 M HN 0.389 nan 8.290 nan 0.000 0.444 200 S N -0.507 115.146 115.700 -0.078 0.000 2.556 200 S HA 0.187 4.663 4.470 0.010 0.000 0.216 200 S C 0.699 175.287 174.600 -0.019 0.000 0.970 200 S CA -0.508 57.652 58.200 -0.066 0.000 0.912 200 S CB -0.084 63.090 63.200 -0.044 0.000 0.790 200 S HN 0.397 nan 8.310 nan 0.000 0.504 201 K N 3.001 123.394 120.400 -0.012 0.000 2.484 201 K HA 0.104 4.429 4.320 0.010 0.000 0.280 201 K C 0.177 176.782 176.600 0.007 0.000 1.013 201 K CA 0.498 56.785 56.287 0.001 0.000 1.029 201 K CB -0.339 32.163 32.500 0.003 0.000 0.902 201 K HN 0.189 nan 8.250 nan 0.000 0.481 202 N N 2.076 120.782 118.700 0.010 0.000 2.708 202 N HA -0.259 4.486 4.740 0.010 0.000 0.251 202 N C 0.518 176.042 175.510 0.024 0.000 1.123 202 N CA 1.040 54.098 53.050 0.013 0.000 0.739 202 N CB -1.412 37.081 38.487 0.010 0.000 1.113 202 N HN 0.550 nan 8.380 nan 0.000 0.561 203 L N 1.078 122.327 121.223 0.043 0.000 2.079 203 L HA -0.144 4.202 4.340 0.010 0.000 0.210 203 L C 1.926 178.872 176.870 0.126 0.000 1.081 203 L CA 2.019 56.903 54.840 0.072 0.000 0.752 203 L CB -0.196 41.900 42.059 0.061 0.000 0.896 203 L HN 0.096 nan 8.230 nan 0.000 0.433 204 E N -0.291 119.966 120.200 0.094 0.000 2.265 204 E HA -0.180 4.176 4.350 0.010 0.000 0.196 204 E C 1.919 178.458 176.600 -0.102 0.000 0.996 204 E CA 1.148 57.487 56.400 -0.102 0.000 0.832 204 E CB -0.086 29.523 29.700 -0.152 0.000 0.756 204 E HN 0.505 nan 8.360 nan 0.000 0.491 205 K N -0.281 120.099 120.400 -0.034 0.000 2.354 205 K HA 0.130 4.456 4.320 0.010 0.000 0.194 205 K C 1.177 177.771 176.600 -0.010 0.000 1.045 205 K CA 0.367 56.638 56.287 -0.028 0.000 1.026 205 K CB 0.525 33.015 32.500 -0.016 0.000 0.866 205 K HN 0.060 nan 8.250 nan 0.000 0.530 206 E N 0.652 120.856 120.200 0.006 0.000 2.465 206 E HA 0.130 4.486 4.350 0.010 0.000 0.209 206 E C 0.385 176.994 176.600 0.015 0.000 0.951 206 E CA -0.029 56.377 56.400 0.011 0.000 0.997 206 E CB 0.647 30.356 29.700 0.015 0.000 1.025 206 E HN 0.245 nan 8.360 nan 0.000 0.500 207 I N -1.277 119.311 120.570 0.031 0.000 2.797 207 I HA 0.440 4.615 4.170 0.010 0.000 0.307 207 I C 0.296 176.439 176.117 0.044 0.000 1.033 207 I CA -1.249 60.072 61.300 0.035 0.000 1.071 207 I CB 1.754 39.776 38.000 0.037 0.000 1.255 207 I HN -0.214 nan 8.210 nan 0.000 0.445 208 S N 3.550 119.270 115.700 0.033 0.000 2.568 208 S HA 0.043 4.519 4.470 0.010 0.000 0.282 208 S C 0.899 175.538 174.600 0.066 0.000 1.338 208 S CA -0.543 57.675 58.200 0.030 0.000 1.045 208 S CB 1.167 64.375 63.200 0.014 0.000 0.873 208 S HN 0.788 nan 8.310 nan 0.000 0.516 209 L N 1.626 122.874 121.223 0.041 0.000 2.043 209 L HA -0.122 4.224 4.340 0.010 0.000 0.212 209 L C 2.604 179.538 176.870 0.108 0.000 1.075 209 L CA 2.459 57.332 54.840 0.056 0.000 0.752 209 L CB -1.101 40.968 42.059 0.016 0.000 0.891 209 L HN 1.039 nan 8.230 nan 0.000 0.432 210 E N -0.915 119.330 120.200 0.075 0.000 2.038 210 E HA -0.268 4.087 4.350 0.010 0.000 0.195 210 E C 1.795 178.451 176.600 0.094 0.000 1.000 210 E CA 1.591 58.035 56.400 0.073 0.000 0.803 210 E CB -0.108 29.619 29.700 0.045 0.000 0.750 210 E HN 0.555 nan 8.360 nan 0.000 0.448 211 N N -0.542 118.211 118.700 0.088 0.000 2.331 211 N HA -0.130 4.615 4.740 0.010 0.000 0.180 211 N C 1.488 177.085 175.510 0.144 0.000 1.019 211 N CA 0.694 53.796 53.050 0.087 0.000 0.881 211 N CB -0.331 38.178 38.487 0.036 0.000 0.972 211 N HN 0.303 nan 8.380 nan 0.000 0.435 212 Y N 2.138 122.476 120.300 0.063 0.000 2.145 212 Y HA -0.143 4.413 4.550 0.010 0.000 0.286 212 Y C 2.155 178.141 175.900 0.143 0.000 1.145 212 Y CA 1.690 59.856 58.100 0.110 0.000 1.148 212 Y CB 0.022 38.521 38.460 0.065 0.000 0.981 212 Y HN -0.084 nan 8.280 nan 0.000 0.507 213 K N 0.092 120.674 120.400 0.304 0.000 2.063 213 K HA -0.210 4.115 4.320 0.010 0.000 0.208 213 K C 2.086 178.744 176.600 0.096 0.000 1.048 213 K CA 1.895 58.296 56.287 0.190 0.000 0.928 213 K CB -0.162 32.424 32.500 0.143 0.000 0.713 213 K HN 0.307 nan 8.250 nan 0.000 0.442 214 K N 0.063 120.521 120.400 0.096 0.000 2.057 214 K HA -0.161 4.164 4.320 0.010 0.000 0.207 214 K C 2.042 178.675 176.600 0.055 0.000 1.049 214 K CA 1.394 57.721 56.287 0.068 0.000 0.931 214 K CB -0.265 32.278 32.500 0.072 0.000 0.714 214 K HN 0.080 nan 8.250 nan 0.000 0.440 215 F N 1.860 121.756 119.950 -0.089 0.000 2.134 215 F HA -0.175 4.358 4.527 0.009 0.000 0.299 215 F C 2.145 177.850 175.800 -0.160 0.000 1.097 215 F CA 1.283 59.197 58.000 -0.144 0.000 1.264 215 F CB -0.402 38.459 39.000 -0.231 0.000 1.001 215 F HN -0.029 nan 8.300 nan 0.000 0.479 216 A N 0.227 122.892 122.820 -0.258 0.000 1.978 216 A HA -0.214 4.112 4.320 0.010 0.000 0.220 216 A C 2.165 179.611 177.584 -0.230 0.000 1.170 216 A CA 1.729 53.594 52.037 -0.287 0.000 0.636 216 A CB -0.697 18.253 19.000 -0.084 0.000 0.810 216 A HN 0.496 nan 8.150 nan 0.000 0.448 217 K N -0.379 119.934 120.400 -0.145 0.000 2.486 217 K HA -0.037 4.289 4.320 0.010 0.000 0.194 217 K C 1.481 178.012 176.600 -0.115 0.000 1.033 217 K CA 1.219 57.453 56.287 -0.088 0.000 1.004 217 K CB -0.139 32.348 32.500 -0.022 0.000 0.798 217 K HN 0.686 nan 8.250 nan 0.000 0.495 218 T N -1.331 113.089 114.554 -0.225 0.000 3.144 218 T HA -0.011 4.345 4.350 0.010 0.000 0.249 218 T C 0.757 175.290 174.700 -0.279 0.000 1.089 218 T CA -0.261 61.710 62.100 -0.215 0.000 0.989 218 T CB -0.259 68.483 68.868 -0.210 0.000 0.992 218 T HN 0.092 nan 8.240 nan 0.000 0.540 219 T N -0.220 114.159 114.554 -0.292 0.000 2.929 219 T HA 0.805 5.161 4.350 0.010 0.000 0.284 219 T C -0.402 174.222 174.700 -0.127 0.000 1.014 219 T CA -0.581 61.374 62.100 -0.240 0.000 1.051 219 T CB 1.753 70.456 68.868 -0.274 0.000 1.028 219 T HN 0.526 nan 8.240 nan 0.000 0.485 220 A N 2.164 124.929 122.820 -0.091 0.000 2.572 220 A HA 0.763 5.089 4.320 0.010 0.000 0.295 220 A C -0.250 177.314 177.584 -0.033 0.000 1.072 220 A CA -1.224 50.786 52.037 -0.044 0.000 0.691 220 A CB 1.435 20.427 19.000 -0.014 0.000 1.291 220 A HN 0.900 nan 8.150 nan 0.000 0.404 221 R N -0.359 120.127 120.500 -0.022 0.000 2.541 221 R HA 0.435 4.781 4.340 0.010 0.000 0.263 221 R C -0.388 175.903 176.300 -0.015 0.000 1.112 221 R CA -0.856 55.233 56.100 -0.018 0.000 1.170 221 R CB 0.376 30.665 30.300 -0.019 0.000 1.167 221 R HN 0.505 nan 8.270 nan 0.000 0.582 222 L N 2.112 123.327 121.223 -0.014 0.000 2.505 222 L HA 0.100 4.445 4.340 0.010 0.000 0.279 222 L C -1.023 175.811 176.870 -0.060 0.000 1.211 222 L CA 0.979 55.811 54.840 -0.014 0.000 1.059 222 L CB -1.160 40.899 42.059 0.000 0.000 1.340 222 L HN 0.533 nan 8.230 nan 0.000 0.447 223 D N 1.039 121.388 120.400 -0.085 0.000 2.931 223 D HA 0.127 4.773 4.640 0.010 0.000 0.215 223 D C 0.647 176.849 176.300 -0.162 0.000 1.297 223 D CA -0.518 53.396 54.000 -0.144 0.000 0.892 223 D CB 1.224 41.978 40.800 -0.076 0.000 1.642 223 D HN 0.287 nan 8.370 nan 0.000 0.560 224 K N 2.096 122.300 120.400 -0.325 0.000 2.020 224 K HA -0.159 4.167 4.320 0.010 0.000 0.212 224 K C 1.302 177.984 176.600 0.135 0.000 1.050 224 K CA 1.847 58.025 56.287 -0.182 0.000 0.929 224 K CB -0.121 32.229 32.500 -0.250 0.000 0.714 224 K HN 0.365 nan 8.250 nan 0.000 0.443 225 V N 1.784 121.736 119.914 0.064 0.000 2.295 225 V HA -0.228 3.898 4.120 0.010 0.000 0.246 225 V C 2.126 178.294 176.094 0.123 0.000 1.049 225 V CA 2.100 64.464 62.300 0.106 0.000 1.024 225 V CB -0.468 31.373 31.823 0.029 0.000 0.648 225 V HN 0.425 nan 8.190 nan 0.000 0.447 226 E N -0.150 120.087 120.200 0.062 0.000 2.110 226 E HA -0.206 4.150 4.350 0.010 0.000 0.193 226 E C 2.226 178.876 176.600 0.084 0.000 0.988 226 E CA 1.218 57.651 56.400 0.054 0.000 0.804 226 E CB -0.203 29.506 29.700 0.014 0.000 0.745 226 E HN 0.503 nan 8.360 nan 0.000 0.458 227 L N -0.198 121.078 121.223 0.088 0.000 2.017 227 L HA -0.170 4.176 4.340 0.010 0.000 0.208 227 L C 2.273 179.226 176.870 0.138 0.000 1.073 227 L CA 1.047 55.949 54.840 0.104 0.000 0.745 227 L CB -0.330 41.760 42.059 0.051 0.000 0.894 227 L HN 0.091 nan 8.230 nan 0.000 0.432 228 F N 0.410 120.424 119.950 0.107 0.000 2.171 228 F HA -0.203 4.330 4.527 0.011 0.000 0.300 228 F C 2.525 178.411 175.800 0.143 0.000 1.090 228 F CA 1.415 59.477 58.000 0.105 0.000 1.293 228 F CB -0.298 38.731 39.000 0.048 0.000 1.013 228 F HN 0.087 nan 8.300 nan 0.000 0.486 229 E N -0.047 120.321 120.200 0.280 0.000 2.051 229 E HA -0.234 4.122 4.350 0.010 0.000 0.192 229 E C 2.433 179.131 176.600 0.163 0.000 0.991 229 E CA 1.159 57.670 56.400 0.186 0.000 0.799 229 E CB -0.425 29.345 29.700 0.116 0.000 0.748 229 E HN 0.383 nan 8.360 nan 0.000 0.449 230 A N 0.610 123.506 122.820 0.127 0.000 1.902 230 A HA -0.194 4.132 4.320 0.010 0.000 0.217 230 A C 1.933 179.568 177.584 0.085 0.000 1.181 230 A CA 1.276 53.343 52.037 0.050 0.000 0.623 230 A CB -0.849 18.133 19.000 -0.030 0.000 0.818 230 A HN 0.264 nan 8.150 nan 0.000 0.443 231 Y N 0.118 120.472 120.300 0.090 0.000 2.181 231 Y HA -0.222 4.334 4.550 0.009 0.000 0.288 231 Y C 2.516 178.711 175.900 0.492 0.000 1.146 231 Y CA 2.154 60.370 58.100 0.193 0.000 1.164 231 Y CB -0.079 38.311 38.460 -0.116 0.000 0.982 231 Y HN 0.321 nan 8.280 nan 0.000 0.515 232 K N 0.193 120.892 120.400 0.499 0.000 2.026 232 K HA -0.202 4.124 4.320 0.010 0.000 0.208 232 K C 1.634 178.396 176.600 0.270 0.000 1.048 232 K CA 1.744 58.275 56.287 0.407 0.000 0.929 232 K CB -0.188 32.492 32.500 0.301 0.000 0.713 232 K HN 0.268 nan 8.250 nan 0.000 0.439 233 N N 0.735 119.554 118.700 0.199 0.000 2.223 233 N HA -0.135 4.611 4.740 0.010 0.000 0.185 233 N C 1.806 177.389 175.510 0.122 0.000 1.016 233 N CA 1.012 54.135 53.050 0.121 0.000 0.863 233 N CB -0.449 38.080 38.487 0.071 0.000 0.983 233 N HN 0.178 nan 8.380 nan 0.000 0.429 234 S N 0.808 116.618 115.700 0.184 0.000 2.353 234 S HA -0.094 4.381 4.470 0.010 0.000 0.222 234 S C 1.837 176.593 174.600 0.260 0.000 1.035 234 S CA 0.827 59.177 58.200 0.251 0.000 1.025 234 S CB -0.331 63.068 63.200 0.332 0.000 0.902 234 S HN 0.236 nan 8.310 nan 0.000 0.440 235 L N 1.605 122.978 121.223 0.249 0.000 2.056 235 L HA 0.110 4.456 4.340 0.010 0.000 0.207 235 L C 2.117 178.939 176.870 -0.079 0.000 1.078 235 L CA 1.589 56.399 54.840 -0.050 0.000 0.749 235 L CB -0.681 41.092 42.059 -0.476 0.000 0.901 235 L HN 0.388 nan 8.230 nan 0.000 0.433 236 L N -1.241 119.984 121.223 0.003 0.000 2.083 236 L HA -0.209 4.137 4.340 0.010 0.000 0.209 236 L C 2.480 179.343 176.870 -0.012 0.000 1.083 236 L CA 1.020 55.862 54.840 0.004 0.000 0.752 236 L CB -0.726 41.360 42.059 0.045 0.000 0.899 236 L HN 0.376 nan 8.230 nan 0.000 0.433 237 L N -0.417 120.799 121.223 -0.012 0.000 2.017 237 L HA -0.144 4.202 4.340 0.010 0.000 0.208 237 L C 2.340 179.151 176.870 -0.099 0.000 1.073 237 L CA 1.711 56.536 54.840 -0.026 0.000 0.745 237 L CB -0.519 41.543 42.059 0.004 0.000 0.894 237 L HN -0.086 nan 8.230 nan 0.000 0.432 238 V N -0.346 119.426 119.914 -0.236 0.000 2.427 238 V HA -0.311 3.815 4.120 0.010 0.000 0.248 238 V C 2.615 178.586 176.094 -0.204 0.000 1.051 238 V CA 2.072 64.141 62.300 -0.385 0.000 1.048 238 V CB -0.501 30.734 31.823 -0.980 0.000 0.666 238 V HN 0.467 nan 8.190 nan 0.000 0.456 239 M N -0.426 119.095 119.600 -0.133 0.000 2.108 239 M HA -0.205 4.281 4.480 0.010 0.000 0.261 239 M C 1.997 178.313 176.300 0.026 0.000 1.066 239 M CA 1.985 57.267 55.300 -0.031 0.000 1.107 239 M CB -0.614 31.981 32.600 -0.009 0.000 1.356 239 M HN 0.322 nan 8.290 nan 0.000 0.406 240 D N 0.574 120.989 120.400 0.025 0.000 2.104 240 D HA -0.131 4.515 4.640 0.010 0.000 0.194 240 D C 2.048 178.428 176.300 0.132 0.000 0.994 240 D CA 1.346 55.390 54.000 0.073 0.000 0.830 240 D CB -0.449 40.397 40.800 0.077 0.000 0.959 240 D HN 0.339 nan 8.370 nan 0.000 0.452 241 L N 0.506 121.770 121.223 0.067 0.000 2.056 241 L HA -0.156 4.190 4.340 0.010 0.000 0.207 241 L C 2.591 179.521 176.870 0.099 0.000 1.078 241 L CA 0.904 55.794 54.840 0.083 0.000 0.749 241 L CB -0.472 41.579 42.059 -0.014 0.000 0.901 241 L HN 0.027 nan 8.230 nan 0.000 0.433 242 Q N 0.472 120.295 119.800 0.037 0.000 2.096 242 Q HA -0.226 4.120 4.340 0.010 0.000 0.204 242 Q C 2.377 178.411 176.000 0.057 0.000 0.982 242 Q CA 2.258 58.089 55.803 0.046 0.000 0.850 242 Q CB -0.131 28.617 28.738 0.017 0.000 0.901 242 Q HN 0.595 nan 8.270 nan 0.000 0.422 243 S N -0.643 115.075 115.700 0.031 0.000 2.419 243 S HA -0.165 4.311 4.470 0.010 0.000 0.233 243 S C 1.718 176.242 174.600 -0.127 0.000 1.016 243 S CA 1.068 59.233 58.200 -0.058 0.000 0.974 243 S CB -0.505 62.627 63.200 -0.114 0.000 0.786 243 S HN 0.480 nan 8.310 nan 0.000 0.492 244 H N 1.053 120.127 119.070 0.008 0.000 2.384 244 H HA 0.235 4.796 4.556 0.010 0.000 0.300 244 H C 2.159 177.498 175.328 0.019 0.000 1.057 244 H CA 1.399 57.452 56.048 0.007 0.000 1.370 244 H CB -0.228 29.542 29.762 0.012 0.000 1.417 244 H HN 0.380 nan 8.280 nan 0.000 0.527 245 L N 0.336 121.670 121.223 0.185 0.000 2.141 245 L HA -0.143 4.203 4.340 0.010 0.000 0.209 245 L C 2.474 179.438 176.870 0.157 0.000 1.094 245 L CA 0.433 55.400 54.840 0.211 0.000 0.763 245 L CB -0.247 41.967 42.059 0.259 0.000 0.908 245 L HN 0.126 nan 8.230 nan 0.000 0.437 246 I N 0.152 120.778 120.570 0.093 0.000 2.454 246 I HA -0.248 3.928 4.170 0.010 0.000 0.254 246 I C 2.295 178.416 176.117 0.006 0.000 1.156 246 I CA 1.495 62.831 61.300 0.060 0.000 1.433 246 I CB -0.219 37.802 38.000 0.035 0.000 1.082 246 I HN 0.244 nan 8.210 nan 0.000 0.432 247 E N -0.394 119.790 120.200 -0.027 0.000 2.274 247 E HA -0.199 4.157 4.350 0.010 0.000 0.194 247 E C 2.062 178.585 176.600 -0.127 0.000 0.996 247 E CA 1.168 57.531 56.400 -0.063 0.000 0.840 247 E CB -0.097 29.569 29.700 -0.056 0.000 0.772 247 E HN 0.766 nan 8.360 nan 0.000 0.491 248 Q N 0.107 119.768 119.800 -0.232 0.000 2.396 248 Q HA 0.117 4.463 4.340 0.010 0.000 0.220 248 Q C 0.141 175.749 176.000 -0.652 0.000 0.900 248 Q CA 0.616 56.092 55.803 -0.545 0.000 0.925 248 Q CB 0.159 28.368 28.738 -0.883 0.000 1.065 248 Q HN 0.232 nan 8.270 nan 0.000 0.535 249 Y N -0.338 119.975 120.300 0.022 0.000 2.576 249 Y HA 0.547 5.104 4.550 0.011 0.000 0.346 249 Y C -0.522 175.391 175.900 0.022 0.000 1.018 249 Y CA -2.240 55.874 58.100 0.023 0.000 1.050 249 Y CB 1.532 40.011 38.460 0.032 0.000 1.280 249 Y HN 0.083 nan 8.280 nan 0.000 0.474 250 N N 2.390 121.201 118.700 0.185 0.000 2.422 250 N HA 0.389 5.135 4.740 0.010 0.000 0.264 250 N C -1.261 174.317 175.510 0.114 0.000 1.063 250 N CA -0.085 53.033 53.050 0.113 0.000 0.959 250 N CB 0.769 39.303 38.487 0.079 0.000 1.087 250 N HN 0.519 nan 8.380 nan 0.000 0.483 251 L N 2.210 123.489 121.223 0.094 0.000 2.346 251 L HA 0.370 4.716 4.340 0.010 0.000 0.276 251 L C 1.352 178.257 176.870 0.058 0.000 1.006 251 L CA -0.660 54.229 54.840 0.082 0.000 0.817 251 L CB 2.102 44.215 42.059 0.089 0.000 1.272 251 L HN 0.333 nan 8.230 nan 0.000 0.421 252 K N 1.164 121.594 120.400 0.049 0.000 2.103 252 K HA 0.031 4.357 4.320 0.010 0.000 0.204 252 K C 0.242 176.861 176.600 0.032 0.000 1.052 252 K CA 0.742 57.051 56.287 0.038 0.000 0.945 252 K CB 0.163 32.684 32.500 0.036 0.000 0.722 252 K HN 0.289 nan 8.250 nan 0.000 0.443 253 V N 3.195 123.129 119.914 0.033 0.000 2.389 253 V HA 0.047 4.173 4.120 0.010 0.000 0.264 253 V C 0.351 176.464 176.094 0.031 0.000 1.049 253 V CA -0.431 61.885 62.300 0.026 0.000 0.932 253 V CB 0.471 32.309 31.823 0.025 0.000 1.011 253 V HN 0.333 nan 8.190 nan 0.000 0.475 254 T N 0.352 114.922 114.554 0.027 0.000 2.936 254 T HA 0.315 4.671 4.350 0.010 0.000 0.282 254 T C 1.080 175.807 174.700 0.046 0.000 1.003 254 T CA -0.281 61.846 62.100 0.046 0.000 1.005 254 T CB 1.225 70.120 68.868 0.045 0.000 1.097 254 T HN 0.647 nan 8.240 nan 0.000 0.532 255 H N 0.361 119.425 119.070 -0.011 0.000 2.352 255 H HA -0.108 4.454 4.556 0.010 0.000 0.299 255 H C 1.420 176.739 175.328 -0.015 0.000 1.097 255 H CA 2.443 58.480 56.048 -0.019 0.000 1.311 255 H CB -0.311 29.440 29.762 -0.019 0.000 1.377 255 H HN 0.687 nan 8.280 nan 0.000 0.504 256 D N 0.014 120.414 120.400 -0.001 0.000 2.123 256 D HA -0.144 4.502 4.640 0.010 0.000 0.196 256 D C 2.370 178.618 176.300 -0.087 0.000 0.992 256 D CA 1.433 55.407 54.000 -0.043 0.000 0.833 256 D CB -0.265 40.550 40.800 0.024 0.000 0.954 256 D HN 0.483 nan 8.370 nan 0.000 0.455 257 I N 0.464 120.998 120.570 -0.060 0.000 2.179 257 I HA -0.235 3.941 4.170 0.010 0.000 0.242 257 I C 2.393 178.451 176.117 -0.098 0.000 1.088 257 I CA 0.701 61.967 61.300 -0.056 0.000 1.357 257 I CB -0.119 37.865 38.000 -0.027 0.000 1.051 257 I HN -0.017 nan 8.210 nan 0.000 0.409 258 L N 0.188 121.325 121.223 -0.144 0.000 2.131 258 L HA -0.237 4.109 4.340 0.010 0.000 0.210 258 L C 2.543 179.271 176.870 -0.237 0.000 1.092 258 L CA 1.441 56.164 54.840 -0.195 0.000 0.759 258 L CB -0.596 41.345 42.059 -0.196 0.000 0.903 258 L HN 0.344 nan 8.230 nan 0.000 0.435 259 E N -0.032 119.995 120.200 -0.288 0.000 2.106 259 E HA -0.198 4.157 4.350 0.010 0.000 0.192 259 E C 2.389 178.938 176.600 -0.086 0.000 0.984 259 E CA 0.629 56.898 56.400 -0.219 0.000 0.806 259 E CB 0.197 29.738 29.700 -0.265 0.000 0.750 259 E HN 0.240 nan 8.360 nan 0.000 0.458 260 R N 0.374 120.837 120.500 -0.062 0.000 2.083 260 R HA -0.126 4.220 4.340 0.010 0.000 0.237 260 R C 2.498 178.834 176.300 0.060 0.000 1.137 260 R CA 0.987 57.091 56.100 0.006 0.000 0.951 260 R CB -0.790 29.509 30.300 -0.003 0.000 0.851 260 R HN 0.343 nan 8.270 nan 0.000 0.434 261 L N 0.450 121.676 121.223 0.005 0.000 2.046 261 L HA -0.198 4.148 4.340 0.010 0.000 0.208 261 L C 2.500 179.450 176.870 0.132 0.000 1.077 261 L CA 0.768 55.649 54.840 0.068 0.000 0.747 261 L CB -0.540 41.412 42.059 -0.179 0.000 0.896 261 L HN 0.123 nan 8.230 nan 0.000 0.432 262 L N 0.310 121.519 121.223 -0.024 0.000 2.017 262 L HA -0.192 4.154 4.340 0.010 0.000 0.208 262 L C 2.216 179.184 176.870 0.163 0.000 1.073 262 L CA 1.810 56.680 54.840 0.049 0.000 0.745 262 L CB -0.700 41.343 42.059 -0.027 0.000 0.894 262 L HN 0.242 nan 8.230 nan 0.000 0.432 263 N N -1.469 117.308 118.700 0.129 0.000 2.381 263 N HA -0.225 4.521 4.740 0.010 0.000 0.182 263 N C 1.703 177.326 175.510 0.188 0.000 1.025 263 N CA 1.130 54.259 53.050 0.131 0.000 0.888 263 N CB -0.466 38.077 38.487 0.093 0.000 0.965 263 N HN 0.514 nan 8.380 nan 0.000 0.438 264 Y N 1.623 122.005 120.300 0.136 0.000 2.352 264 Y HA 0.011 4.567 4.550 0.010 0.000 0.292 264 Y C 1.975 177.979 175.900 0.173 0.000 1.136 264 Y CA 0.711 58.901 58.100 0.150 0.000 1.227 264 Y CB -0.274 38.295 38.460 0.183 0.000 0.991 264 Y HN -0.029 nan 8.280 nan 0.000 0.545 265 I N -0.286 120.425 120.570 0.235 0.000 2.185 265 I HA -0.370 3.806 4.170 0.010 0.000 0.246 265 I C 2.141 178.271 176.117 0.021 0.000 1.088 265 I CA 2.082 63.491 61.300 0.181 0.000 1.347 265 I CB -0.543 37.655 38.000 0.331 0.000 1.041 265 I HN 0.356 nan 8.210 nan 0.000 0.415 266 S N -1.370 114.323 115.700 -0.011 0.000 2.557 266 S HA 0.218 4.694 4.470 0.010 0.000 0.223 266 S C 0.516 175.057 174.600 -0.098 0.000 0.969 266 S CA -0.585 57.580 58.200 -0.058 0.000 0.927 266 S CB -0.099 63.085 63.200 -0.027 0.000 0.806 266 S HN 0.340 nan 8.310 nan 0.000 0.489 267 E N 0.000 120.102 120.200 -0.163 0.000 2.725 267 E HA 0.000 4.356 4.350 0.010 0.000 0.291 267 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 267 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440