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 3m1b_1_E DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.880 176.870 0.016 0.000 1.165 5 L CA 0.000 54.856 54.840 0.028 0.000 0.813 5 L CB 0.000 42.090 42.059 0.052 0.000 0.961 6 S N 0.571 116.280 115.700 0.015 0.000 2.759 6 S HA 0.989 4.727 4.470 -1.220 0.000 0.310 6 S C -0.648 173.929 174.600 -0.038 0.000 1.123 6 S CA -0.179 58.017 58.200 -0.007 0.000 0.959 6 S CB 1.775 64.976 63.200 0.001 0.000 1.172 6 S HN 2.433 nan 8.310 nan 0.000 0.539 7 L N 0.670 121.845 121.223 -0.081 0.000 2.307 7 L HA 0.753 4.361 4.340 -1.220 0.000 0.284 7 L C -1.604 175.183 176.870 -0.139 0.000 1.023 7 L CA -0.540 54.200 54.840 -0.167 0.000 0.810 7 L CB 0.759 42.655 42.059 -0.273 0.000 1.231 7 L HN 0.779 nan 8.230 nan 0.000 0.423 8 L N 5.944 127.109 121.223 -0.097 0.000 2.439 8 L HA 0.460 4.068 4.340 -1.220 0.000 0.270 8 L C -1.350 175.588 176.870 0.113 0.000 0.972 8 L CA -0.495 54.353 54.840 0.013 0.000 0.836 8 L CB 1.866 44.001 42.059 0.127 0.000 1.255 8 L HN 0.601 nan 8.230 nan 0.000 0.404 9 Y N 1.835 122.292 120.300 0.262 0.000 2.330 9 Y HA 0.341 4.159 4.550 -1.221 0.000 0.336 9 Y C 0.313 176.304 175.900 0.151 0.000 1.036 9 Y CA -0.613 57.635 58.100 0.247 0.000 1.125 9 Y CB 1.382 39.926 38.460 0.140 0.000 1.194 9 Y HN 0.409 nan 8.280 nan 0.000 0.469 10 H N 5.390 124.632 119.070 0.285 0.000 2.683 10 H HA 0.273 4.097 4.556 -1.220 0.000 0.270 10 H C -1.223 174.072 175.328 -0.054 0.000 1.201 10 H CA -0.599 55.520 56.048 0.119 0.000 1.277 10 H CB 0.656 30.528 29.762 0.184 0.000 1.400 10 H HN 0.463 nan 8.280 nan 0.000 0.504 11 L N 2.736 123.943 121.223 -0.027 0.000 2.307 11 L HA 0.344 3.952 4.340 -1.220 0.000 0.282 11 L C 0.613 177.410 176.870 -0.123 0.000 1.051 11 L CA -0.104 54.660 54.840 -0.126 0.000 0.804 11 L CB 1.588 43.669 42.059 0.036 0.000 1.197 11 L HN 0.401 nan 8.230 nan 0.000 0.431 12 T N 1.776 116.031 114.554 -0.498 0.000 2.971 12 T HA 0.826 4.444 4.350 -1.220 0.000 0.304 12 T C -0.948 173.578 174.700 -0.290 0.000 1.038 12 T CA -0.706 61.095 62.100 -0.499 0.000 1.007 12 T CB 1.886 70.073 68.868 -1.134 0.000 1.055 12 T HN 0.696 nan 8.240 nan 0.000 0.451 13 A N 2.306 125.182 122.820 0.093 0.000 2.427 13 A HA 0.845 4.433 4.320 -1.220 0.000 0.298 13 A C -0.664 177.191 177.584 0.451 0.000 1.036 13 A CA -0.858 51.386 52.037 0.344 0.000 0.701 13 A CB 1.200 20.377 19.000 0.295 0.000 1.250 13 A HN 1.135 nan 8.150 nan 0.000 0.412 14 V N 0.997 121.274 119.914 0.604 0.000 2.588 14 V HA 0.681 4.069 4.120 -1.220 0.000 0.304 14 V C 0.807 177.175 176.094 0.457 0.000 1.042 14 V CA 0.196 62.818 62.300 0.537 0.000 0.877 14 V CB 1.096 33.147 31.823 0.379 0.000 0.996 14 V HN 1.352 nan 8.190 nan 0.000 0.425 15 S N 2.380 118.080 115.700 0.000 0.000 2.481 15 S HA 0.051 3.789 4.470 -1.220 0.000 0.231 15 S C 0.816 175.395 174.600 -0.036 0.000 0.996 15 S CA 0.717 58.759 58.200 -0.263 0.000 0.942 15 S CB -0.202 62.546 63.200 -0.753 0.000 0.768 15 S HN 0.982 nan 8.310 nan 0.000 0.520 16 S N 3.321 119.030 115.700 0.015 0.000 2.216 16 S HA 0.429 4.167 4.470 -1.220 0.000 0.156 16 S C -2.517 172.125 174.600 0.071 0.000 1.665 16 S CA -1.116 57.101 58.200 0.028 0.000 1.262 16 S CB 1.208 64.396 63.200 -0.020 0.000 1.207 16 S HN 0.469 nan 8.310 nan 0.000 0.427 17 P HA 0.487 nan 4.420 nan 0.000 0.274 17 P C -0.330 177.000 177.300 0.050 0.000 1.256 17 P CA -0.470 62.690 63.100 0.101 0.000 0.795 17 P CB 0.600 32.380 31.700 0.133 0.000 1.038 18 A N 1.968 124.802 122.820 0.023 0.000 2.351 18 A HA 0.486 4.074 4.320 -1.220 0.000 0.257 18 A C -2.053 175.533 177.584 0.003 0.000 1.087 18 A CA -1.440 50.600 52.037 0.005 0.000 0.798 18 A CB -1.029 17.964 19.000 -0.012 0.000 1.033 18 A HN 0.454 nan 8.150 nan 0.000 0.488 19 P HA 0.177 nan 4.420 nan 0.000 0.268 19 P C 0.677 177.971 177.300 -0.009 0.000 1.204 19 P CA 1.514 64.615 63.100 0.002 0.000 0.768 19 P CB 0.530 32.230 31.700 -0.001 0.000 0.842 20 G N 1.992 110.788 108.800 -0.006 0.000 2.246 20 G HA2 -0.161 3.067 3.960 -1.220 0.000 0.273 20 G HA3 -0.161 3.067 3.960 -1.220 0.000 0.273 20 G C -0.216 174.664 174.900 -0.034 0.000 1.055 20 G CA 0.228 45.318 45.100 -0.017 0.000 0.851 20 G HN 0.767 nan 8.290 nan 0.000 0.500 21 T N 0.168 114.705 114.554 -0.029 0.000 3.032 21 T HA 0.586 4.204 4.350 -1.220 0.000 0.312 21 T C -2.810 171.878 174.700 -0.020 0.000 1.078 21 T CA -1.095 60.965 62.100 -0.068 0.000 1.028 21 T CB 3.317 72.131 68.868 -0.090 0.000 1.091 21 T HN 0.114 nan 8.240 nan 0.000 0.457 22 P HA 0.230 nan 4.420 nan 0.000 0.267 22 P C 0.549 178.003 177.300 0.257 0.000 1.205 22 P CA -0.266 62.910 63.100 0.125 0.000 0.765 22 P CB 0.666 32.458 31.700 0.152 0.000 0.828 23 A N 3.489 126.505 122.820 0.326 0.000 2.209 23 A HA 0.072 3.660 4.320 -1.220 0.000 0.212 23 A C 0.477 178.427 177.584 0.610 0.000 1.158 23 A CA 0.735 53.014 52.037 0.403 0.000 0.742 23 A CB -0.785 18.412 19.000 0.329 0.000 0.790 23 A HN 0.611 nan 8.150 nan 0.000 0.472 24 F N -1.896 118.355 119.950 0.501 0.000 2.665 24 F HA 0.529 4.319 4.527 -1.227 0.000 0.308 24 F C -1.733 174.488 175.800 0.702 0.000 1.112 24 F CA -1.260 57.036 58.000 0.493 0.000 0.972 24 F CB 0.802 39.983 39.000 0.302 0.000 1.295 24 F HN 0.305 nan 8.300 nan 0.000 0.440 25 W N 4.315 125.216 121.300 -0.666 0.000 3.064 25 W HA 0.717 4.642 4.660 -1.225 0.000 0.328 25 W C -2.583 173.653 176.519 -0.471 0.000 1.210 25 W CA -1.243 55.868 57.345 -0.389 0.000 1.178 25 W CB 0.497 29.928 29.460 -0.048 0.000 1.416 25 W HN 0.439 nan 8.180 nan 0.000 0.568 26 V N 1.235 121.044 119.914 -0.176 0.000 3.078 26 V HA 0.806 4.194 4.120 -1.220 0.000 0.311 26 V C -0.705 175.444 176.094 0.091 0.000 1.138 26 V CA -1.167 61.034 62.300 -0.165 0.000 1.007 26 V CB 1.719 33.447 31.823 -0.158 0.000 1.045 26 V HN 0.641 nan 8.190 nan 0.000 0.432 27 S N 0.844 116.650 115.700 0.176 0.000 2.594 27 S HA 0.707 4.445 4.470 -1.220 0.000 0.296 27 S C 0.120 174.800 174.600 0.134 0.000 1.124 27 S CA -0.414 57.879 58.200 0.155 0.000 1.011 27 S CB 1.739 65.133 63.200 0.324 0.000 1.016 27 S HN 1.291 nan 8.310 nan 0.000 0.485 28 G N 1.940 110.576 108.800 -0.275 0.000 2.339 28 G HA2 0.533 3.761 3.960 -1.220 0.000 0.287 28 G HA3 0.533 3.761 3.960 -1.220 0.000 0.287 28 G C -1.309 173.315 174.900 -0.460 0.000 1.163 28 G CA -0.483 44.388 45.100 -0.382 0.000 0.872 28 G HN 0.582 nan 8.290 nan 0.000 0.464 29 W N 1.564 122.928 121.300 0.107 0.000 2.819 29 W HA 0.612 4.539 4.660 -1.221 0.000 0.337 29 W C -0.988 175.524 176.519 -0.011 0.000 1.077 29 W CA -0.892 56.514 57.345 0.101 0.000 1.226 29 W CB 2.296 31.802 29.460 0.076 0.000 1.419 29 W HN 0.183 nan 8.180 nan 0.000 0.502 30 L N 3.456 124.760 121.223 0.135 0.000 2.372 30 L HA 0.699 4.307 4.340 -1.220 0.000 0.273 30 L C 0.784 177.769 176.870 0.191 0.000 0.989 30 L CA 0.105 54.935 54.840 -0.016 0.000 0.841 30 L CB 0.724 42.596 42.059 -0.311 0.000 1.225 30 L HN 0.757 nan 8.230 nan 0.000 0.414 31 G N 5.239 114.152 108.800 0.190 0.000 2.574 31 G HA2 -0.253 2.975 3.960 -1.220 0.000 0.282 31 G HA3 -0.253 2.975 3.960 -1.220 0.000 0.282 31 G C -1.639 173.466 174.900 0.340 0.000 1.257 31 G CA 0.046 45.280 45.100 0.225 0.000 0.956 31 G HN 0.519 nan 8.290 nan 0.000 0.560 32 P HA 0.042 nan 4.420 nan 0.000 0.244 32 P C 0.402 178.163 177.300 0.769 0.000 1.211 32 P CA 1.237 64.607 63.100 0.450 0.000 0.760 32 P CB 0.187 32.086 31.700 0.332 0.000 0.961 33 Q N 0.444 120.696 119.800 0.754 0.000 2.310 33 Q HA 0.228 3.836 4.340 -1.220 0.000 0.270 33 Q C -0.685 175.446 176.000 0.218 0.000 1.025 33 Q CA -0.641 55.517 55.803 0.592 0.000 0.772 33 Q CB 1.640 30.749 28.738 0.619 0.000 1.253 33 Q HN -0.001 nan 8.270 nan 0.000 0.450 34 Q N 2.604 122.221 119.800 -0.304 0.000 2.340 34 Q HA 0.065 3.673 4.340 -1.220 0.000 0.249 34 Q C -0.598 175.200 176.000 -0.337 0.000 0.957 34 Q CA 0.116 55.393 55.803 -0.878 0.000 0.882 34 Q CB 0.542 28.549 28.738 -1.217 0.000 1.235 34 Q HN 0.817 nan 8.270 nan 0.000 0.439 35 Y N 2.852 122.823 120.300 -0.548 0.000 2.610 35 Y HA 0.451 4.269 4.550 -1.219 0.000 0.254 35 Y C -1.093 174.760 175.900 -0.079 0.000 1.110 35 Y CA -0.717 57.123 58.100 -0.434 0.000 1.238 35 Y CB 0.639 38.522 38.460 -0.962 0.000 1.322 35 Y HN 0.436 nan 8.280 nan 0.000 0.547 36 L N 0.156 121.023 121.223 -0.594 0.000 2.556 36 L HA 0.759 4.367 4.340 -1.220 0.000 0.257 36 L C -1.315 175.401 176.870 -0.255 0.000 0.955 36 L CA -0.575 54.012 54.840 -0.423 0.000 0.850 36 L CB 2.192 43.907 42.059 -0.573 0.000 1.398 36 L HN 0.046 nan 8.230 nan 0.000 0.412 37 S N 1.809 117.442 115.700 -0.111 0.000 2.745 37 S HA 0.825 4.563 4.470 -1.220 0.000 0.306 37 S C -1.784 172.902 174.600 0.143 0.000 1.137 37 S CA -0.363 57.848 58.200 0.019 0.000 0.900 37 S CB 1.628 64.837 63.200 0.014 0.000 1.176 37 S HN 0.799 nan 8.310 nan 0.000 0.520 38 Y N 1.484 121.816 120.300 0.052 0.000 2.365 38 Y HA 0.377 4.195 4.550 -1.221 0.000 0.324 38 Y C -2.032 173.964 175.900 0.160 0.000 1.330 38 Y CA -0.672 57.480 58.100 0.086 0.000 1.271 38 Y CB 0.413 38.931 38.460 0.097 0.000 1.306 38 Y HN 0.968 nan 8.280 nan 0.000 0.451 39 N N 1.270 120.041 118.700 0.118 0.000 2.367 39 N HA 0.309 4.317 4.740 -1.220 0.000 0.278 39 N C -0.260 175.334 175.510 0.141 0.000 1.117 39 N CA -0.384 52.846 53.050 0.301 0.000 0.867 39 N CB 1.780 40.388 38.487 0.202 0.000 1.649 39 N HN 0.420 nan 8.380 nan 0.000 0.479 40 S N 0.337 116.259 115.700 0.371 0.000 2.440 40 S HA -0.205 3.533 4.470 -1.220 0.000 0.240 40 S C 1.426 176.094 174.600 0.113 0.000 1.014 40 S CA 0.658 59.018 58.200 0.266 0.000 0.980 40 S CB -0.396 63.020 63.200 0.360 0.000 0.775 40 S HN 0.501 nan 8.310 nan 0.000 0.499 41 L N 1.441 122.713 121.223 0.082 0.000 1.976 41 L HA 0.034 3.642 4.340 -1.220 0.000 0.209 41 L C 2.845 179.699 176.870 -0.027 0.000 1.071 41 L CA 1.894 56.745 54.840 0.018 0.000 0.746 41 L CB -0.558 41.496 42.059 -0.008 0.000 0.890 41 L HN 0.246 nan 8.230 nan 0.000 0.432 42 R N -1.388 119.072 120.500 -0.067 0.000 2.052 42 R HA 0.084 3.692 4.340 -1.220 0.000 0.226 42 R C 1.225 177.422 176.300 -0.171 0.000 1.145 42 R CA 1.160 57.191 56.100 -0.116 0.000 0.952 42 R CB -0.238 29.978 30.300 -0.139 0.000 0.847 42 R HN 0.523 nan 8.270 nan 0.000 0.431 43 G N 0.160 108.766 108.800 -0.324 0.000 2.141 43 G HA2 -0.253 2.975 3.960 -1.220 0.000 0.242 43 G HA3 -0.253 2.975 3.960 -1.220 0.000 0.242 43 G C -0.328 174.257 174.900 -0.526 0.000 0.982 43 G CA 0.387 45.224 45.100 -0.439 0.000 0.662 43 G HN 0.406 nan 8.290 nan 0.000 0.527 44 E N -0.316 119.576 120.200 -0.514 0.000 2.272 44 E HA 0.709 4.327 4.350 -1.220 0.000 0.269 44 E C 0.126 176.608 176.600 -0.198 0.000 0.877 44 E CA 0.029 56.271 56.400 -0.264 0.000 0.755 44 E CB 1.511 31.134 29.700 -0.130 0.000 1.192 44 E HN 0.884 nan 8.360 nan 0.000 0.422 45 A N 3.421 126.286 122.820 0.074 0.000 2.544 45 A HA 0.495 4.083 4.320 -1.220 0.000 0.301 45 A C -0.008 177.555 177.584 -0.034 0.000 1.368 45 A CA 0.248 52.416 52.037 0.218 0.000 1.045 45 A CB -0.551 18.717 19.000 0.446 0.000 1.129 45 A HN 0.598 nan 8.150 nan 0.000 0.540 46 E N 5.237 125.354 120.200 -0.140 0.000 2.081 46 E HA 0.527 4.145 4.350 -1.220 0.000 0.281 46 E C -2.691 173.674 176.600 -0.391 0.000 0.986 46 E CA -2.372 53.840 56.400 -0.312 0.000 0.796 46 E CB -0.184 29.384 29.700 -0.221 0.000 1.085 46 E HN 0.623 nan 8.360 nan 0.000 0.398 47 P HA 0.036 nan 4.420 nan 0.000 0.267 47 P C -0.311 176.850 177.300 -0.231 0.000 1.195 47 P CA -0.166 62.625 63.100 -0.516 0.000 0.773 47 P CB 0.441 31.711 31.700 -0.715 0.000 0.837 48 C N 0.649 119.919 119.300 -0.049 0.000 2.779 48 C HA 0.851 4.579 4.460 -1.220 0.000 0.314 48 C C 1.148 176.225 174.990 0.144 0.000 1.231 48 C CA 0.682 59.689 59.018 -0.018 0.000 1.652 48 C CB 0.852 28.558 27.740 -0.058 0.000 2.198 48 C HN 1.003 nan 8.230 nan 0.000 0.483 49 G N 1.391 110.220 108.800 0.049 0.000 2.509 49 G HA2 0.085 3.313 3.960 -1.220 0.000 0.259 49 G HA3 0.085 3.313 3.960 -1.220 0.000 0.259 49 G C 0.708 175.584 174.900 -0.041 0.000 1.169 49 G CA 0.256 45.393 45.100 0.062 0.000 0.953 49 G HN 1.809 nan 8.290 nan 0.000 0.563 50 A N -0.839 121.898 122.820 -0.139 0.000 2.251 50 A HA 0.427 4.015 4.320 -1.220 0.000 0.209 50 A C 1.521 178.913 177.584 -0.320 0.000 1.187 50 A CA 1.252 53.147 52.037 -0.237 0.000 0.823 50 A CB -0.475 18.311 19.000 -0.355 0.000 0.846 50 A HN 0.747 nan 8.150 nan 0.000 0.486 51 W N -1.072 120.261 121.300 0.055 0.000 3.256 51 W HA 0.165 4.094 4.660 -1.218 0.000 0.269 51 W C 1.344 177.906 176.519 0.072 0.000 1.310 51 W CA 0.192 57.630 57.345 0.155 0.000 1.673 51 W CB -0.160 29.499 29.460 0.332 0.000 1.115 51 W HN 0.110 nan 8.180 nan 0.000 0.686 52 V N -1.760 118.126 119.914 -0.047 0.000 2.649 52 V HA -0.144 3.244 4.120 -1.220 0.000 0.248 52 V C 1.053 176.860 176.094 -0.478 0.000 1.054 52 V CA 1.178 63.242 62.300 -0.392 0.000 1.073 52 V CB -0.555 30.845 31.823 -0.705 0.000 0.699 52 V HN 0.274 nan 8.190 nan 0.000 0.463 53 W N 0.133 121.422 121.300 -0.019 0.000 3.220 53 W HA 0.279 4.207 4.660 -1.219 0.000 0.328 53 W C 0.983 177.462 176.519 -0.066 0.000 1.205 53 W CA -0.589 56.722 57.345 -0.056 0.000 1.773 53 W CB 0.494 29.890 29.460 -0.107 0.000 1.086 53 W HN 0.109 nan 8.180 nan 0.000 0.622 54 E N 2.346 122.628 120.200 0.136 0.000 2.415 54 E HA -0.050 3.568 4.350 -1.220 0.000 0.260 54 E C 0.279 176.924 176.600 0.075 0.000 1.016 54 E CA -0.262 56.175 56.400 0.063 0.000 0.924 54 E CB 0.315 30.092 29.700 0.129 0.000 0.961 54 E HN -0.073 nan 8.360 nan 0.000 0.459 55 N N 4.062 122.772 118.700 0.018 0.000 2.365 55 N HA -0.097 3.911 4.740 -1.220 0.000 0.265 55 N C -0.487 174.986 175.510 -0.062 0.000 1.288 55 N CA 0.558 53.607 53.050 -0.001 0.000 0.869 55 N CB 0.750 39.221 38.487 -0.026 0.000 1.071 55 N HN 0.494 nan 8.380 nan 0.000 0.480 56 Q N 1.221 121.006 119.800 -0.026 0.000 2.266 56 Q HA 0.490 4.098 4.340 -1.220 0.000 0.261 56 Q C 0.495 176.400 176.000 -0.159 0.000 0.985 56 Q CA -0.503 55.250 55.803 -0.084 0.000 0.873 56 Q CB 1.669 30.470 28.738 0.106 0.000 1.306 56 Q HN 0.450 nan 8.270 nan 0.000 0.447 57 V N 1.519 121.219 119.914 -0.357 0.000 3.636 57 V HA 0.272 3.660 4.120 -1.220 0.000 0.279 57 V C 1.235 176.985 176.094 -0.574 0.000 1.263 57 V CA 1.896 63.912 62.300 -0.473 0.000 1.182 57 V CB -1.705 29.664 31.823 -0.757 0.000 0.955 57 V HN 1.040 nan 8.190 nan 0.000 0.443 58 S N 0.407 115.989 115.700 -0.197 0.000 4.157 58 S HA -0.372 3.366 4.470 -1.220 0.000 0.521 58 S C 1.356 175.994 174.600 0.063 0.000 1.858 58 S CA 2.252 60.465 58.200 0.022 0.000 4.242 58 S CB -2.366 60.921 63.200 0.145 0.000 0.300 58 S HN 1.930 nan 8.310 nan 0.000 0.454 59 W N 1.212 122.604 121.300 0.154 0.000 2.782 59 W HA 0.198 4.126 4.660 -1.221 0.000 0.248 59 W C 1.374 177.980 176.519 0.146 0.000 1.265 59 W CA 1.102 58.527 57.345 0.133 0.000 1.316 59 W CB -1.199 28.317 29.460 0.093 0.000 1.140 59 W HN 0.782 nan 8.180 nan 0.000 0.665 60 Y N -0.255 119.786 120.300 -0.431 0.000 2.269 60 Y HA -0.025 3.794 4.550 -1.219 0.000 0.294 60 Y C 2.090 177.843 175.900 -0.245 0.000 1.120 60 Y CA 1.484 59.263 58.100 -0.535 0.000 1.159 60 Y CB -0.936 37.034 38.460 -0.817 0.000 1.024 60 Y HN -0.174 nan 8.280 nan 0.000 0.532 61 W N 1.902 123.179 121.300 -0.037 0.000 2.402 61 W HA -0.107 3.820 4.660 -1.221 0.000 0.286 61 W C 2.327 178.814 176.519 -0.054 0.000 1.221 61 W CA 1.473 58.772 57.345 -0.077 0.000 1.257 61 W CB -0.074 29.435 29.460 0.082 0.000 1.120 61 W HN 0.273 nan 8.180 nan 0.000 0.551 62 E N -0.013 120.323 120.200 0.227 0.000 2.152 62 E HA -0.169 3.449 4.350 -1.220 0.000 0.192 62 E C 2.015 178.682 176.600 0.112 0.000 0.983 62 E CA 1.219 57.722 56.400 0.172 0.000 0.818 62 E CB -0.672 29.136 29.700 0.181 0.000 0.758 62 E HN 0.051 nan 8.360 nan 0.000 0.467 63 K N 0.990 121.431 120.400 0.068 0.000 2.148 63 K HA -0.121 3.467 4.320 -1.220 0.000 0.204 63 K C 1.882 178.441 176.600 -0.069 0.000 1.050 63 K CA 1.365 57.678 56.287 0.044 0.000 0.942 63 K CB -0.224 32.351 32.500 0.125 0.000 0.724 63 K HN 0.354 nan 8.250 nan 0.000 0.446 64 E N -0.517 119.559 120.200 -0.207 0.000 2.028 64 E HA -0.113 3.505 4.350 -1.220 0.000 0.191 64 E C 2.275 178.888 176.600 0.022 0.000 0.988 64 E CA 1.669 57.983 56.400 -0.143 0.000 0.799 64 E CB -0.681 28.907 29.700 -0.188 0.000 0.755 64 E HN 0.398 nan 8.360 nan 0.000 0.447 65 T N 1.219 115.846 114.554 0.122 0.000 2.721 65 T HA -0.192 3.426 4.350 -1.220 0.000 0.268 65 T C 2.132 176.928 174.700 0.160 0.000 1.038 65 T CA 2.369 64.605 62.100 0.227 0.000 1.145 65 T CB -0.391 68.611 68.868 0.223 0.000 0.858 65 T HN 0.440 nan 8.240 nan 0.000 0.459 66 T N -0.104 114.502 114.554 0.087 0.000 2.737 66 T HA -0.116 3.502 4.350 -1.220 0.000 0.265 66 T C 1.646 176.345 174.700 -0.001 0.000 1.038 66 T CA 1.404 63.533 62.100 0.050 0.000 1.144 66 T CB -0.534 68.361 68.868 0.046 0.000 0.866 66 T HN 0.200 nan 8.240 nan 0.000 0.434 67 D N 1.724 122.125 120.400 0.003 0.000 2.123 67 D HA -0.021 3.887 4.640 -1.220 0.000 0.196 67 D C 1.976 178.175 176.300 -0.169 0.000 0.992 67 D CA 0.908 54.909 54.000 0.003 0.000 0.833 67 D CB -0.361 40.565 40.800 0.211 0.000 0.954 67 D HN 0.426 nan 8.370 nan 0.000 0.455 68 L N -0.248 120.834 121.223 -0.235 0.000 2.418 68 L HA 0.092 3.700 4.340 -1.220 0.000 0.218 68 L C 2.387 179.017 176.870 -0.401 0.000 1.125 68 L CA 0.349 54.922 54.840 -0.445 0.000 0.835 68 L CB -0.065 41.545 42.059 -0.748 0.000 0.953 68 L HN -0.118 nan 8.230 nan 0.000 0.454 69 R N 0.392 120.778 120.500 -0.189 0.000 2.093 69 R HA -0.012 3.596 4.340 -1.220 0.000 0.224 69 R C 2.280 178.461 176.300 -0.199 0.000 1.101 69 R CA 1.153 57.192 56.100 -0.102 0.000 0.979 69 R CB -0.226 30.089 30.300 0.025 0.000 0.877 69 R HN 0.291 nan 8.270 nan 0.000 0.441 70 I N 0.742 121.189 120.570 -0.206 0.000 2.226 70 I HA -0.256 3.182 4.170 -1.220 0.000 0.245 70 I C 2.074 177.964 176.117 -0.378 0.000 1.100 70 I CA 1.270 62.424 61.300 -0.242 0.000 1.374 70 I CB -0.146 37.738 38.000 -0.193 0.000 1.057 70 I HN -0.063 nan 8.210 nan 0.000 0.413 71 K N 0.891 121.006 120.400 -0.475 0.000 2.009 71 K HA -0.222 3.366 4.320 -1.220 0.000 0.210 71 K C 1.942 178.149 176.600 -0.654 0.000 1.049 71 K CA 1.486 57.388 56.287 -0.642 0.000 0.929 71 K CB -0.368 31.703 32.500 -0.716 0.000 0.714 71 K HN 0.289 nan 8.250 nan 0.000 0.440 72 E N 0.525 120.307 120.200 -0.697 0.000 2.045 72 E HA -0.337 3.281 4.350 -1.220 0.000 0.212 72 E C 2.006 178.314 176.600 -0.487 0.000 1.039 72 E CA 2.382 58.264 56.400 -0.863 0.000 0.860 72 E CB 0.015 29.363 29.700 -0.588 0.000 0.776 72 E HN -0.009 nan 8.360 nan 0.000 0.467 73 K N -0.123 120.084 120.400 -0.322 0.000 2.020 73 K HA -0.169 3.419 4.320 -1.220 0.000 0.212 73 K C 2.256 178.733 176.600 -0.204 0.000 1.050 73 K CA 1.543 57.704 56.287 -0.210 0.000 0.929 73 K CB -0.944 31.459 32.500 -0.162 0.000 0.714 73 K HN 0.280 nan 8.250 nan 0.000 0.443 74 L N -1.021 120.004 121.223 -0.330 0.000 1.978 74 L HA -0.201 3.407 4.340 -1.220 0.000 0.218 74 L C 2.456 179.300 176.870 -0.044 0.000 1.075 74 L CA 1.924 56.481 54.840 -0.472 0.000 0.767 74 L CB -0.571 40.898 42.059 -0.982 0.000 0.890 74 L HN 0.201 nan 8.230 nan 0.000 0.434 75 F N -0.371 119.392 119.950 -0.311 0.000 2.269 75 F HA -0.166 3.641 4.527 -1.199 0.000 0.301 75 F C 2.206 177.857 175.800 -0.248 0.000 1.082 75 F CA 1.082 58.997 58.000 -0.142 0.000 1.360 75 F CB -0.447 38.443 39.000 -0.184 0.000 1.041 75 F HN -0.002 nan 8.300 nan 0.000 0.512 76 L N -1.235 119.947 121.223 -0.069 0.000 2.202 76 L HA -0.065 3.543 4.340 -1.220 0.000 0.205 76 L C 2.103 178.959 176.870 -0.024 0.000 1.083 76 L CA 0.748 55.540 54.840 -0.080 0.000 0.790 76 L CB -0.356 41.667 42.059 -0.059 0.000 0.942 76 L HN -0.125 nan 8.230 nan 0.000 0.452 77 E N 0.475 120.678 120.200 0.005 0.000 2.418 77 E HA -0.068 3.550 4.350 -1.220 0.000 0.197 77 E C 1.934 178.563 176.600 0.049 0.000 1.026 77 E CA 0.815 57.239 56.400 0.040 0.000 0.862 77 E CB 0.097 29.822 29.700 0.041 0.000 0.799 77 E HN 0.358 nan 8.360 nan 0.000 0.518 78 A N -0.117 122.723 122.820 0.033 0.000 1.873 78 A HA -0.115 3.473 4.320 -1.220 0.000 0.215 78 A C 1.875 179.384 177.584 -0.124 0.000 1.186 78 A CA 0.916 52.879 52.037 -0.122 0.000 0.616 78 A CB -0.909 17.956 19.000 -0.225 0.000 0.823 78 A HN 0.406 nan 8.150 nan 0.000 0.442 79 F N -0.539 119.337 119.950 -0.123 0.000 2.605 79 F HA -0.130 3.684 4.527 -1.187 0.000 0.296 79 F C 2.165 177.875 175.800 -0.150 0.000 1.146 79 F CA 0.893 58.790 58.000 -0.173 0.000 1.478 79 F CB 0.122 39.073 39.000 -0.081 0.000 1.107 79 F HN 0.185 nan 8.300 nan 0.000 0.600 80 K N 1.061 121.492 120.400 0.051 0.000 2.211 80 K HA 0.121 3.709 4.320 -1.220 0.000 0.201 80 K C 1.798 178.371 176.600 -0.045 0.000 1.052 80 K CA 0.808 57.100 56.287 0.008 0.000 0.973 80 K CB -0.171 32.335 32.500 0.011 0.000 0.766 80 K HN 0.018 nan 8.250 nan 0.000 0.466 81 A N 0.286 123.053 122.820 -0.088 0.000 2.252 81 A HA 0.130 3.718 4.320 -1.220 0.000 0.207 81 A C -0.312 177.192 177.584 -0.134 0.000 1.194 81 A CA 0.290 52.260 52.037 -0.112 0.000 0.809 81 A CB -0.211 18.699 19.000 -0.150 0.000 0.814 81 A HN 0.132 nan 8.150 nan 0.000 0.482 82 L N 0.169 121.297 121.223 -0.157 0.000 2.335 82 L HA 0.408 4.016 4.340 -1.220 0.000 0.268 82 L C 1.429 178.231 176.870 -0.113 0.000 1.037 82 L CA -0.147 54.558 54.840 -0.225 0.000 0.895 82 L CB 0.470 42.208 42.059 -0.535 0.000 1.266 82 L HN 0.230 nan 8.230 nan 0.000 0.439 83 G N 1.927 110.689 108.800 -0.063 0.000 2.598 83 G HA2 0.005 3.233 3.960 -1.220 0.000 0.215 83 G HA3 0.005 3.233 3.960 -1.220 0.000 0.215 83 G C 0.855 175.764 174.900 0.015 0.000 1.131 83 G CA 0.391 45.478 45.100 -0.021 0.000 0.785 83 G HN 0.645 nan 8.290 nan 0.000 0.539 84 G N -0.688 108.143 108.800 0.052 0.000 2.750 84 G HA2 0.374 3.602 3.960 -1.220 0.000 0.250 84 G HA3 0.374 3.602 3.960 -1.220 0.000 0.250 84 G C 1.095 176.069 174.900 0.124 0.000 1.230 84 G CA 0.656 45.813 45.100 0.095 0.000 0.883 84 G HN 0.541 nan 8.290 nan 0.000 0.573 85 K N -0.557 119.839 120.400 -0.006 0.000 2.005 85 K HA 0.472 4.060 4.320 -1.220 0.000 0.206 85 K C 1.996 178.433 176.600 -0.271 0.000 1.044 85 K CA 2.020 58.260 56.287 -0.079 0.000 0.942 85 K CB -1.218 31.216 32.500 -0.111 0.000 0.727 85 K HN 2.575 nan 8.250 nan 0.000 0.439 86 G N 0.016 108.437 108.800 -0.630 0.000 2.578 86 G HA2 -0.097 3.131 3.960 -1.220 0.000 0.232 86 G HA3 -0.097 3.131 3.960 -1.220 0.000 0.232 86 G C -2.071 172.501 174.900 -0.547 0.000 1.176 86 G CA -0.064 44.344 45.100 -1.153 0.000 0.968 86 G HN 0.820 nan 8.290 nan 0.000 0.583 87 P HA 0.552 nan 4.420 nan 0.000 0.273 87 P C -1.153 175.812 177.300 -0.559 0.000 1.250 87 P CA 0.044 62.878 63.100 -0.443 0.000 0.793 87 P CB 0.396 31.965 31.700 -0.217 0.000 1.011 88 Y N -1.317 118.798 120.300 -0.309 0.000 2.549 88 Y HA 0.491 4.937 4.550 -0.174 0.000 0.339 88 Y C 0.545 176.380 175.900 -0.109 0.000 1.053 88 Y CA -0.386 57.531 58.100 -0.305 0.000 1.105 88 Y CB 2.369 40.471 38.460 -0.598 0.000 1.258 88 Y HN 0.193 nan 8.280 nan 0.000 0.478 89 T N 3.241 117.961 114.554 0.277 0.000 2.928 89 T HA 0.395 4.013 4.350 -1.220 0.000 0.296 89 T C -1.854 173.003 174.700 0.261 0.000 1.000 89 T CA -0.509 61.774 62.100 0.305 0.000 0.989 89 T CB 1.170 70.142 68.868 0.173 0.000 1.005 89 T HN 0.349 nan 8.240 nan 0.000 0.442 90 L N 3.914 125.265 121.223 0.215 0.000 2.345 90 L HA 0.535 4.143 4.340 -1.220 0.000 0.274 90 L C -0.664 176.183 176.870 -0.039 0.000 0.999 90 L CA -0.217 54.592 54.840 -0.052 0.000 0.849 90 L CB 1.319 43.099 42.059 -0.466 0.000 1.220 90 L HN 0.591 nan 8.230 nan 0.000 0.422 91 Q N 2.858 122.715 119.800 0.095 0.000 2.271 91 Q HA 0.747 4.355 4.340 -1.220 0.000 0.258 91 Q C -0.080 176.131 176.000 0.351 0.000 0.936 91 Q CA -0.405 55.501 55.803 0.171 0.000 0.909 91 Q CB 1.961 30.773 28.738 0.124 0.000 1.253 91 Q HN 0.847 nan 8.270 nan 0.000 0.440 92 G N 1.460 110.553 108.800 0.487 0.000 2.448 92 G HA2 0.652 3.880 3.960 -1.220 0.000 0.324 92 G HA3 0.652 3.880 3.960 -1.220 0.000 0.324 92 G C -1.715 173.215 174.900 0.049 0.000 1.203 92 G CA -0.405 44.986 45.100 0.485 0.000 0.954 92 G HN 0.422 nan 8.290 nan 0.000 0.480 93 L N 1.986 123.108 121.223 -0.169 0.000 2.471 93 L HA 0.593 4.201 4.340 -1.220 0.000 0.263 93 L C -1.396 175.362 176.870 -0.186 0.000 0.985 93 L CA -0.498 54.214 54.840 -0.213 0.000 0.868 93 L CB 1.417 43.320 42.059 -0.260 0.000 1.203 93 L HN 0.319 nan 8.230 nan 0.000 0.429 94 L N 3.300 124.496 121.223 -0.045 0.000 2.323 94 L HA 1.074 4.682 4.340 -1.220 0.000 0.265 94 L C 0.503 177.479 176.870 0.177 0.000 1.012 94 L CA -0.407 54.468 54.840 0.057 0.000 0.820 94 L CB 1.676 43.794 42.059 0.099 0.000 1.334 94 L HN 0.641 nan 8.230 nan 0.000 0.427 95 G N -0.410 108.497 108.800 0.179 0.000 2.333 95 G HA2 0.504 3.732 3.960 -1.220 0.000 0.288 95 G HA3 0.504 3.732 3.960 -1.220 0.000 0.288 95 G C -1.496 173.460 174.900 0.094 0.000 1.286 95 G CA -0.001 45.181 45.100 0.137 0.000 0.865 95 G HN 1.232 nan 8.290 nan 0.000 0.506 96 c N -1.326 117.299 118.600 0.042 0.000 3.275 96 c HA 0.928 4.766 4.570 -1.220 0.000 0.340 96 c C -1.162 172.930 174.090 0.004 0.000 1.366 96 c CA -0.482 55.866 56.329 0.032 0.000 1.227 96 c CB 1.065 43.602 42.510 0.046 0.000 1.512 96 c HN 1.467 nan 8.230 nan 0.000 0.461 97 E N 1.332 121.536 120.200 0.005 0.000 2.340 97 E HA 0.698 4.316 4.350 -1.220 0.000 0.273 97 E C -1.430 175.171 176.600 0.002 0.000 0.891 97 E CA -0.843 55.556 56.400 -0.002 0.000 0.757 97 E CB 1.590 31.290 29.700 0.000 0.000 1.231 97 E HN 0.704 nan 8.360 nan 0.000 0.439 98 L N 2.277 123.499 121.223 -0.001 0.000 2.416 98 L HA 0.412 4.020 4.340 -1.220 0.000 0.272 98 L C 0.741 177.613 176.870 0.004 0.000 1.161 98 L CA 0.209 55.051 54.840 0.003 0.000 0.845 98 L CB 0.675 42.735 42.059 0.001 0.000 1.119 98 L HN 0.858 nan 8.230 nan 0.000 0.464 99 G N 2.644 111.447 108.800 0.005 0.000 3.099 99 G HA2 0.477 3.705 3.960 -1.220 0.000 0.151 99 G HA3 0.477 3.705 3.960 -1.220 0.000 0.151 99 G C -1.981 172.920 174.900 0.003 0.000 1.265 99 G CA -0.300 44.801 45.100 0.003 0.000 0.981 99 G HN 0.478 nan 8.290 nan 0.000 0.601 100 P HA 0.099 nan 4.420 nan 0.000 0.206 100 P C 0.299 177.600 177.300 0.002 0.000 1.212 100 P CA 0.568 63.669 63.100 0.001 0.000 0.919 100 P CB 0.169 31.869 31.700 -0.001 0.000 0.755 101 D N 0.255 120.657 120.400 0.003 0.000 2.885 101 D HA 0.112 4.020 4.640 -1.220 0.000 0.234 101 D C 0.932 177.235 176.300 0.006 0.000 1.129 101 D CA 1.034 55.036 54.000 0.004 0.000 0.991 101 D CB -1.210 39.592 40.800 0.003 0.000 1.137 101 D HN 0.334 nan 8.370 nan 0.000 0.459 102 N N -0.213 118.490 118.700 0.006 0.000 2.895 102 N HA -0.267 3.741 4.740 -1.220 0.000 0.237 102 N C 1.020 176.537 175.510 0.011 0.000 0.934 102 N CA 2.075 55.130 53.050 0.008 0.000 0.984 102 N CB -1.925 36.568 38.487 0.010 0.000 1.089 102 N HN 0.447 nan 8.380 nan 0.000 0.604 103 T N -1.838 112.722 114.554 0.010 0.000 2.652 103 T HA 0.538 4.156 4.350 -1.220 0.000 0.319 103 T C 0.720 175.428 174.700 0.013 0.000 1.029 103 T CA 0.395 62.503 62.100 0.013 0.000 0.990 103 T CB 1.158 70.032 68.868 0.010 0.000 1.098 103 T HN 1.837 nan 8.240 nan 0.000 0.520 104 S N -1.285 114.425 115.700 0.016 0.000 2.541 104 S HA 0.544 4.282 4.470 -1.220 0.000 0.280 104 S C -0.908 173.703 174.600 0.018 0.000 1.112 104 S CA -1.086 57.124 58.200 0.017 0.000 0.925 104 S CB 1.476 64.690 63.200 0.022 0.000 1.067 104 S HN 0.715 nan 8.310 nan 0.000 0.479 105 V N 1.391 121.314 119.914 0.015 0.000 2.270 105 V HA 0.415 3.803 4.120 -1.220 0.000 0.263 105 V C -2.458 173.649 176.094 0.022 0.000 1.066 105 V CA -1.872 60.436 62.300 0.014 0.000 0.857 105 V CB -0.466 31.361 31.823 0.007 0.000 1.099 105 V HN 0.687 nan 8.190 nan 0.000 0.476 106 P HA 0.186 nan 4.420 nan 0.000 0.271 106 P C -0.015 177.309 177.300 0.041 0.000 1.228 106 P CA 0.500 63.633 63.100 0.055 0.000 0.797 106 P CB 0.356 32.100 31.700 0.073 0.000 0.914 107 T N -0.162 114.422 114.554 0.050 0.000 3.395 107 T HA 0.603 4.221 4.350 -1.220 0.000 0.330 107 T C -1.243 173.461 174.700 0.006 0.000 1.076 107 T CA -0.410 61.699 62.100 0.014 0.000 1.070 107 T CB 1.385 70.247 68.868 -0.010 0.000 1.119 107 T HN 0.334 nan 8.240 nan 0.000 0.462 108 A N 3.414 126.217 122.820 -0.028 0.000 2.815 108 A HA 0.687 4.275 4.320 -1.220 0.000 0.318 108 A C -0.575 176.756 177.584 -0.421 0.000 1.186 108 A CA -0.788 51.166 52.037 -0.138 0.000 0.754 108 A CB 0.438 19.517 19.000 0.131 0.000 1.151 108 A HN 0.354 nan 8.150 nan 0.000 0.452 109 K N 1.824 121.866 120.400 -0.596 0.000 2.394 109 K HA 0.596 4.184 4.320 -1.220 0.000 0.260 109 K C -1.457 174.818 176.600 -0.542 0.000 0.967 109 K CA -0.142 55.866 56.287 -0.465 0.000 0.855 109 K CB 1.145 33.531 32.500 -0.191 0.000 1.101 109 K HN 0.512 nan 8.250 nan 0.000 0.433 110 F N 0.993 121.017 119.950 0.125 0.000 2.458 110 F HA 0.636 4.429 4.527 -1.223 0.000 0.336 110 F C 0.418 176.420 175.800 0.337 0.000 1.114 110 F CA -1.100 57.008 58.000 0.180 0.000 0.987 110 F CB 1.960 40.962 39.000 0.003 0.000 1.130 110 F HN 0.402 nan 8.300 nan 0.000 0.458 111 A N 3.184 126.405 122.820 0.669 0.000 2.386 111 A HA 0.812 4.400 4.320 -1.220 0.000 0.311 111 A C -1.965 175.814 177.584 0.325 0.000 1.068 111 A CA -0.692 51.695 52.037 0.583 0.000 0.743 111 A CB 1.632 20.800 19.000 0.280 0.000 1.258 111 A HN 0.680 nan 8.150 nan 0.000 0.429 112 L N 2.402 123.610 121.223 -0.024 0.000 2.316 112 L HA 0.498 4.106 4.340 -1.220 0.000 0.280 112 L C 0.115 176.958 176.870 -0.045 0.000 1.006 112 L CA 0.007 54.602 54.840 -0.408 0.000 0.836 112 L CB 0.135 41.524 42.059 -1.116 0.000 1.221 112 L HN 0.759 nan 8.230 nan 0.000 0.418 113 N N 4.233 122.943 118.700 0.017 0.000 2.681 113 N HA -0.215 3.793 4.740 -1.220 0.000 0.250 113 N C 0.886 176.445 175.510 0.082 0.000 1.133 113 N CA 1.457 54.543 53.050 0.061 0.000 0.732 113 N CB -1.187 37.320 38.487 0.035 0.000 1.107 113 N HN 1.261 nan 8.380 nan 0.000 0.559 114 G N -0.778 108.082 108.800 0.101 0.000 2.131 114 G HA2 -0.256 2.972 3.960 -1.220 0.000 0.201 114 G HA3 -0.256 2.972 3.960 -1.220 0.000 0.201 114 G C -0.364 174.612 174.900 0.125 0.000 1.000 114 G CA 0.229 45.394 45.100 0.108 0.000 0.680 114 G HN 0.483 nan 8.290 nan 0.000 0.514 115 E N 0.412 120.713 120.200 0.167 0.000 2.518 115 E HA 0.363 3.981 4.350 -1.220 0.000 0.240 115 E C 0.067 176.799 176.600 0.220 0.000 0.996 115 E CA -0.657 55.852 56.400 0.182 0.000 0.768 115 E CB 0.961 30.819 29.700 0.263 0.000 1.329 115 E HN 0.474 nan 8.360 nan 0.000 0.408 116 E N 2.154 122.462 120.200 0.180 0.000 3.231 116 E HA -0.200 3.418 4.350 -1.220 0.000 0.271 116 E C -0.210 176.534 176.600 0.239 0.000 0.877 116 E CA 0.934 57.461 56.400 0.212 0.000 0.973 116 E CB 0.260 30.013 29.700 0.087 0.000 0.922 116 E HN 0.559 nan 8.360 nan 0.000 0.532 117 F N 3.098 123.094 119.950 0.076 0.000 3.031 117 F HA 0.434 4.260 4.527 -1.169 0.000 0.365 117 F C -0.604 175.279 175.800 0.139 0.000 1.128 117 F CA -0.660 57.379 58.000 0.065 0.000 1.068 117 F CB 0.256 39.430 39.000 0.291 0.000 1.280 117 F HN 0.311 nan 8.300 nan 0.000 0.529 118 M N 1.917 121.288 119.600 -0.382 0.000 2.471 118 M HA 0.293 4.041 4.480 -1.220 0.000 0.284 118 M C -1.657 174.777 176.300 0.225 0.000 1.203 118 M CA -0.614 54.562 55.300 -0.208 0.000 0.915 118 M CB 2.576 34.844 32.600 -0.552 0.000 1.734 118 M HN 0.246 nan 8.290 nan 0.000 0.485 119 N N 0.473 119.336 118.700 0.272 0.000 2.653 119 N HA 0.597 4.605 4.740 -1.220 0.000 0.294 119 N C -1.721 174.098 175.510 0.516 0.000 1.305 119 N CA -0.597 52.671 53.050 0.363 0.000 0.827 119 N CB 0.943 39.516 38.487 0.142 0.000 1.415 119 N HN 0.452 nan 8.380 nan 0.000 0.546 120 F N 0.712 120.795 119.950 0.221 0.000 2.361 120 F HA 0.299 4.093 4.527 -1.221 0.000 0.364 120 F C -0.163 175.571 175.800 -0.111 0.000 1.117 120 F CA -1.483 56.471 58.000 -0.076 0.000 1.071 120 F CB 0.451 39.392 39.000 -0.098 0.000 1.188 120 F HN 0.517 nan 8.300 nan 0.000 0.464 121 D N 6.517 126.641 120.400 -0.460 0.000 2.348 121 D HA 0.002 3.910 4.640 -1.220 0.000 0.259 121 D C 1.139 177.027 176.300 -0.687 0.000 1.296 121 D CA -0.029 53.721 54.000 -0.418 0.000 0.931 121 D CB 0.802 41.441 40.800 -0.267 0.000 1.067 121 D HN 0.588 nan 8.370 nan 0.000 0.503 122 L N 5.063 125.989 121.223 -0.495 0.000 2.042 122 L HA -0.224 3.384 4.340 -1.220 0.000 0.210 122 L C 2.901 179.586 176.870 -0.308 0.000 1.076 122 L CA 2.268 56.855 54.840 -0.422 0.000 0.749 122 L CB -0.815 41.134 42.059 -0.183 0.000 0.893 122 L HN 0.554 nan 8.230 nan 0.000 0.432 123 K N -0.121 120.146 120.400 -0.221 0.000 2.442 123 K HA -0.131 3.457 4.320 -1.220 0.000 0.199 123 K C 1.466 177.977 176.600 -0.149 0.000 1.044 123 K CA 1.739 57.937 56.287 -0.148 0.000 0.941 123 K CB -0.654 31.781 32.500 -0.108 0.000 0.759 123 K HN 0.765 nan 8.250 nan 0.000 0.472 124 Q N -2.815 116.859 119.800 -0.211 0.000 1.985 124 Q HA 0.222 3.830 4.340 -1.220 0.000 0.199 124 Q C 0.542 176.413 176.000 -0.215 0.000 0.776 124 Q CA 0.092 55.794 55.803 -0.167 0.000 0.988 124 Q CB -0.393 28.275 28.738 -0.117 0.000 1.224 124 Q HN 0.713 nan 8.270 nan 0.000 0.432 125 G N 1.610 110.174 108.800 -0.392 0.000 2.381 125 G HA2 -0.200 3.028 3.960 -1.220 0.000 0.281 125 G HA3 -0.200 3.028 3.960 -1.220 0.000 0.281 125 G C -0.290 174.380 174.900 -0.383 0.000 0.984 125 G CA 0.919 45.734 45.100 -0.475 0.000 1.339 125 G HN 0.415 nan 8.290 nan 0.000 0.485 126 T N 0.474 114.631 114.554 -0.662 0.000 2.840 126 T HA 0.572 4.190 4.350 -1.220 0.000 0.317 126 T C -0.516 174.040 174.700 -0.240 0.000 1.401 126 T CA -0.950 61.013 62.100 -0.228 0.000 1.028 126 T CB 1.423 70.246 68.868 -0.076 0.000 1.317 126 T HN 0.405 nan 8.240 nan 0.000 0.495 127 W N 1.066 122.513 121.300 0.245 0.000 2.417 127 W HA 0.599 4.532 4.660 -1.213 0.000 0.317 127 W C 0.517 177.059 176.519 0.039 0.000 1.121 127 W CA -0.710 56.752 57.345 0.195 0.000 1.208 127 W CB 1.705 31.219 29.460 0.090 0.000 1.253 127 W HN 0.927 nan 8.180 nan 0.000 0.533 128 G N 0.673 109.591 108.800 0.198 0.000 2.415 128 G HA2 0.687 3.915 3.960 -1.220 0.000 0.327 128 G HA3 0.687 3.915 3.960 -1.220 0.000 0.327 128 G C -0.772 174.155 174.900 0.044 0.000 1.182 128 G CA -0.586 44.565 45.100 0.086 0.000 0.924 128 G HN 0.617 nan 8.290 nan 0.000 0.470 129 G N 1.155 109.980 108.800 0.040 0.000 2.498 129 G HA2 0.417 3.645 3.960 -1.220 0.000 0.301 129 G HA3 0.417 3.645 3.960 -1.220 0.000 0.301 129 G C 0.048 174.995 174.900 0.078 0.000 1.577 129 G CA 0.084 45.211 45.100 0.045 0.000 0.868 129 G HN 0.550 nan 8.290 nan 0.000 0.599 130 D N -0.182 120.261 120.400 0.071 0.000 2.249 130 D HA -0.042 3.866 4.640 -1.220 0.000 0.205 130 D C 0.131 176.558 176.300 0.212 0.000 0.962 130 D CA -0.044 54.014 54.000 0.097 0.000 0.860 130 D CB 0.287 41.116 40.800 0.048 0.000 0.955 130 D HN 0.255 nan 8.370 nan 0.000 0.505 131 W N 2.942 124.278 121.300 0.060 0.000 2.295 131 W HA 0.071 4.040 4.660 -1.152 0.000 0.335 131 W C -1.378 175.168 176.519 0.045 0.000 1.351 131 W CA -2.021 55.364 57.345 0.066 0.000 1.273 131 W CB 0.210 29.739 29.460 0.115 0.000 1.214 131 W HN 0.018 nan 8.180 nan 0.000 0.563 132 P HA -0.319 nan 4.420 nan 0.000 0.216 132 P C 1.397 178.708 177.300 0.018 0.000 1.167 132 P CA 2.932 66.060 63.100 0.047 0.000 0.914 132 P CB 0.097 31.777 31.700 -0.034 0.000 0.793 133 E N 0.511 120.689 120.200 -0.037 0.000 2.023 133 E HA -0.204 3.414 4.350 -1.220 0.000 0.196 133 E C 2.197 178.819 176.600 0.037 0.000 1.003 133 E CA 1.742 58.106 56.400 -0.060 0.000 0.809 133 E CB -1.583 28.017 29.700 -0.166 0.000 0.755 133 E HN 0.184 nan 8.360 nan 0.000 0.449 134 A N 1.451 124.415 122.820 0.241 0.000 2.042 134 A HA -0.159 3.429 4.320 -1.220 0.000 0.222 134 A C 2.435 180.039 177.584 0.034 0.000 1.167 134 A CA 1.505 53.688 52.037 0.243 0.000 0.649 134 A CB -0.837 18.401 19.000 0.396 0.000 0.809 134 A HN 0.236 nan 8.150 nan 0.000 0.457 135 L N -1.458 119.799 121.223 0.056 0.000 2.240 135 L HA -0.064 3.544 4.340 -1.220 0.000 0.211 135 L C 2.938 179.785 176.870 -0.038 0.000 1.106 135 L CA 0.811 55.662 54.840 0.017 0.000 0.793 135 L CB -0.306 41.779 42.059 0.043 0.000 0.927 135 L HN 0.408 nan 8.230 nan 0.000 0.446 136 A N 0.013 122.793 122.820 -0.067 0.000 1.970 136 A HA -0.036 3.552 4.320 -1.220 0.000 0.216 136 A C 2.141 179.609 177.584 -0.193 0.000 1.170 136 A CA 1.078 53.053 52.037 -0.104 0.000 0.645 136 A CB -0.403 18.536 19.000 -0.101 0.000 0.816 136 A HN 0.354 nan 8.150 nan 0.000 0.447 137 I N -1.143 119.245 120.570 -0.303 0.000 2.584 137 I HA -0.091 3.347 4.170 -1.220 0.000 0.255 137 I C 2.610 178.282 176.117 -0.743 0.000 1.145 137 I CA 1.100 62.027 61.300 -0.623 0.000 1.462 137 I CB -0.087 37.434 38.000 -0.799 0.000 1.102 137 I HN 0.339 nan 8.210 nan 0.000 0.433 138 S N 0.328 115.780 115.700 -0.413 0.000 2.402 138 S HA -0.219 3.519 4.470 -1.220 0.000 0.229 138 S C 2.042 176.655 174.600 0.022 0.000 1.021 138 S CA 1.426 59.539 58.200 -0.145 0.000 0.974 138 S CB -0.123 63.109 63.200 0.053 0.000 0.800 138 S HN 0.448 nan 8.310 nan 0.000 0.484 139 Q N 0.342 120.125 119.800 -0.029 0.000 2.137 139 Q HA -0.006 3.602 4.340 -1.220 0.000 0.198 139 Q C 2.402 178.417 176.000 0.025 0.000 0.960 139 Q CA 0.764 56.584 55.803 0.028 0.000 0.847 139 Q CB -0.145 28.598 28.738 0.009 0.000 0.915 139 Q HN 0.553 nan 8.270 nan 0.000 0.448 140 R N -0.676 119.791 120.500 -0.055 0.000 2.092 140 R HA -0.148 3.460 4.340 -1.220 0.000 0.231 140 R C 1.529 177.895 176.300 0.111 0.000 1.119 140 R CA 1.354 57.446 56.100 -0.014 0.000 0.970 140 R CB -0.126 30.121 30.300 -0.088 0.000 0.864 140 R HN 0.312 nan 8.270 nan 0.000 0.440 141 W N 1.288 122.459 121.300 -0.216 0.000 2.467 141 W HA -0.029 3.905 4.660 -1.210 0.000 0.275 141 W C 2.126 178.619 176.519 -0.044 0.000 1.239 141 W CA 0.233 57.388 57.345 -0.317 0.000 1.266 141 W CB -0.406 28.497 29.460 -0.928 0.000 1.112 141 W HN 0.188 nan 8.180 nan 0.000 0.576 142 Q N -0.280 119.698 119.800 0.297 0.000 2.079 142 Q HA -0.167 3.441 4.340 -1.220 0.000 0.200 142 Q C 2.417 178.513 176.000 0.159 0.000 0.974 142 Q CA 2.391 58.355 55.803 0.269 0.000 0.840 142 Q CB -1.226 27.647 28.738 0.225 0.000 0.898 142 Q HN 0.570 nan 8.270 nan 0.000 0.430 143 Q N 1.020 120.890 119.800 0.117 0.000 2.297 143 Q HA -0.060 3.548 4.340 -1.220 0.000 0.204 143 Q C 0.936 176.972 176.000 0.059 0.000 0.962 143 Q CA 0.765 56.612 55.803 0.074 0.000 0.879 143 Q CB -0.377 28.392 28.738 0.052 0.000 0.947 143 Q HN 0.340 nan 8.270 nan 0.000 0.462 144 Q N 2.229 122.068 119.800 0.065 0.000 2.286 144 Q HA 0.134 3.742 4.340 -1.220 0.000 0.265 144 Q C -0.867 175.146 176.000 0.023 0.000 1.080 144 Q CA -0.228 55.589 55.803 0.023 0.000 0.906 144 Q CB 0.578 29.303 28.738 -0.021 0.000 1.227 144 Q HN 0.581 nan 8.270 nan 0.000 0.409 145 D N 1.483 121.893 120.400 0.017 0.000 2.449 145 D HA -0.075 3.833 4.640 -1.220 0.000 0.236 145 D C 0.440 176.750 176.300 0.017 0.000 1.149 145 D CA 0.432 54.447 54.000 0.024 0.000 0.878 145 D CB 0.607 41.416 40.800 0.015 0.000 1.198 145 D HN 0.330 nan 8.370 nan 0.000 0.446 146 K N 0.872 121.293 120.400 0.034 0.000 3.445 146 K HA -0.265 3.323 4.320 -1.220 0.000 0.316 146 K C 1.335 177.952 176.600 0.029 0.000 1.278 146 K CA 1.230 57.536 56.287 0.031 0.000 0.976 146 K CB -1.923 30.585 32.500 0.013 0.000 1.238 146 K HN 0.659 nan 8.250 nan 0.000 0.430 147 A N -0.145 122.694 122.820 0.031 0.000 1.873 147 A HA 0.211 3.799 4.320 -1.220 0.000 0.215 147 A C 2.487 180.139 177.584 0.113 0.000 1.186 147 A CA 2.080 54.122 52.037 0.009 0.000 0.616 147 A CB -0.879 18.081 19.000 -0.067 0.000 0.823 147 A HN 1.092 nan 8.150 nan 0.000 0.442 148 A N 0.115 123.072 122.820 0.228 0.000 1.972 148 A HA -0.170 3.417 4.320 -1.220 0.000 0.219 148 A C 1.737 179.420 177.584 0.165 0.000 1.169 148 A CA 1.931 54.122 52.037 0.257 0.000 0.635 148 A CB -0.528 18.646 19.000 0.290 0.000 0.810 148 A HN 0.560 nan 8.150 nan 0.000 0.446 149 N N -0.602 118.167 118.700 0.114 0.000 2.392 149 N HA 0.044 4.052 4.740 -1.220 0.000 0.177 149 N C 1.151 176.704 175.510 0.072 0.000 1.066 149 N CA 0.669 53.773 53.050 0.089 0.000 0.895 149 N CB -0.081 38.445 38.487 0.065 0.000 0.988 149 N HN 0.489 nan 8.380 nan 0.000 0.457 150 K N 0.362 120.794 120.400 0.053 0.000 2.525 150 K HA 0.058 3.646 4.320 -1.220 0.000 0.192 150 K C 0.964 177.601 176.600 0.062 0.000 1.029 150 K CA 0.546 56.859 56.287 0.045 0.000 1.029 150 K CB 0.363 32.865 32.500 0.003 0.000 0.814 150 K HN 0.190 nan 8.250 nan 0.000 0.503 151 E N 0.292 120.519 120.200 0.045 0.000 2.094 151 E HA -0.026 3.592 4.350 -1.220 0.000 0.193 151 E C 2.492 179.177 176.600 0.143 0.000 0.950 151 E CA 0.749 57.135 56.400 -0.024 0.000 0.842 151 E CB -0.404 29.103 29.700 -0.321 0.000 0.816 151 E HN 0.175 nan 8.360 nan 0.000 0.465 152 L N 1.211 122.571 121.223 0.228 0.000 2.021 152 L HA -0.221 3.387 4.340 -1.220 0.000 0.215 152 L C 2.695 179.656 176.870 0.151 0.000 1.074 152 L CA 2.962 57.935 54.840 0.221 0.000 0.760 152 L CB -2.208 39.936 42.059 0.143 0.000 0.889 152 L HN 0.178 nan 8.230 nan 0.000 0.433 153 T N -1.174 113.451 114.554 0.118 0.000 2.665 153 T HA -0.236 3.382 4.350 -1.220 0.000 0.268 153 T C 1.822 176.583 174.700 0.101 0.000 1.035 153 T CA 1.807 63.958 62.100 0.085 0.000 1.151 153 T CB -0.541 68.364 68.868 0.062 0.000 0.862 153 T HN 0.655 nan 8.240 nan 0.000 0.438 154 F N 0.823 120.777 119.950 0.007 0.000 2.269 154 F HA 0.012 3.809 4.527 -1.216 0.000 0.301 154 F C 1.658 177.484 175.800 0.044 0.000 1.082 154 F CA 0.895 58.896 58.000 0.001 0.000 1.360 154 F CB -0.188 38.780 39.000 -0.053 0.000 1.041 154 F HN 0.084 nan 8.300 nan 0.000 0.512 155 L N -0.900 120.470 121.223 0.244 0.000 2.121 155 L HA -0.083 3.525 4.340 -1.220 0.000 0.200 155 L C 2.288 179.210 176.870 0.087 0.000 1.132 155 L CA 0.724 55.675 54.840 0.185 0.000 0.782 155 L CB -0.979 41.210 42.059 0.216 0.000 0.940 155 L HN -0.055 nan 8.230 nan 0.000 0.458 156 L N -0.911 120.364 121.223 0.086 0.000 2.042 156 L HA -0.243 3.365 4.340 -1.220 0.000 0.210 156 L C 2.801 179.693 176.870 0.037 0.000 1.076 156 L CA 2.139 57.012 54.840 0.056 0.000 0.749 156 L CB -1.006 41.084 42.059 0.051 0.000 0.893 156 L HN 0.396 nan 8.230 nan 0.000 0.432 157 F N -0.781 119.180 119.950 0.018 0.000 2.437 157 F HA 0.059 3.854 4.527 -1.220 0.000 0.288 157 F C 2.610 178.382 175.800 -0.046 0.000 1.085 157 F CA 0.979 58.972 58.000 -0.012 0.000 1.430 157 F CB -0.690 38.291 39.000 -0.031 0.000 1.120 157 F HN 0.104 nan 8.300 nan 0.000 0.556 158 S N -1.388 114.254 115.700 -0.095 0.000 2.404 158 S HA -0.106 3.632 4.470 -1.220 0.000 0.223 158 S C 2.142 176.657 174.600 -0.141 0.000 1.040 158 S CA 0.909 59.003 58.200 -0.177 0.000 0.957 158 S CB -0.975 61.998 63.200 -0.378 0.000 0.826 158 S HN 0.758 nan 8.310 nan 0.000 0.491 159 c N 3.616 122.120 118.600 -0.160 0.000 2.440 159 c HA -0.007 3.831 4.570 -1.220 0.000 0.282 159 c C -0.748 173.340 174.090 -0.002 0.000 1.223 159 c CA 1.311 57.600 56.329 -0.067 0.000 1.744 159 c CB -1.554 40.964 42.510 0.013 0.000 2.061 159 c HN 0.363 nan 8.230 nan 0.000 0.456 160 P HA -0.107 nan 4.420 nan 0.000 0.220 160 P C 1.479 178.808 177.300 0.048 0.000 1.148 160 P CA 1.444 64.560 63.100 0.026 0.000 0.803 160 P CB -0.508 31.214 31.700 0.038 0.000 0.782 161 H N 0.763 119.824 119.070 -0.015 0.000 2.251 161 H HA -0.096 3.728 4.556 -1.220 0.000 0.294 161 H C 1.941 177.273 175.328 0.006 0.000 1.078 161 H CA 1.746 57.796 56.048 0.004 0.000 1.246 161 H CB -0.030 29.744 29.762 0.020 0.000 1.358 161 H HN 0.007 nan 8.280 nan 0.000 0.488 162 R N 0.071 120.657 120.500 0.144 0.000 2.211 162 R HA -0.147 3.461 4.340 -1.220 0.000 0.240 162 R C 2.268 178.557 176.300 -0.017 0.000 1.144 162 R CA 0.997 57.166 56.100 0.114 0.000 0.992 162 R CB -0.141 30.252 30.300 0.155 0.000 0.869 162 R HN 0.222 nan 8.270 nan 0.000 0.462 163 L N 0.374 121.558 121.223 -0.065 0.000 2.202 163 L HA 0.030 3.638 4.340 -1.220 0.000 0.205 163 L C 2.582 179.427 176.870 -0.041 0.000 1.083 163 L CA 1.731 56.512 54.840 -0.099 0.000 0.790 163 L CB -0.497 41.507 42.059 -0.092 0.000 0.942 163 L HN -0.006 nan 8.230 nan 0.000 0.452 164 R N -0.140 120.326 120.500 -0.056 0.000 2.189 164 R HA -0.010 3.598 4.340 -1.220 0.000 0.218 164 R C 1.894 178.137 176.300 -0.096 0.000 1.074 164 R CA 1.497 57.552 56.100 -0.074 0.000 0.991 164 R CB -1.169 29.069 30.300 -0.104 0.000 0.883 164 R HN 0.620 nan 8.270 nan 0.000 0.457 165 E N -0.648 119.482 120.200 -0.118 0.000 2.011 165 E HA -0.018 3.600 4.350 -1.220 0.000 0.191 165 E C 1.882 178.424 176.600 -0.097 0.000 0.980 165 E CA 0.697 57.004 56.400 -0.156 0.000 0.814 165 E CB -0.133 29.414 29.700 -0.254 0.000 0.775 165 E HN 0.659 nan 8.360 nan 0.000 0.454 166 H N -0.038 118.936 119.070 -0.160 0.000 2.505 166 H HA -0.191 3.633 4.556 -1.219 0.000 0.295 166 H C 2.046 177.402 175.328 0.047 0.000 1.121 166 H CA 1.042 57.066 56.048 -0.040 0.000 1.217 166 H CB 0.021 29.693 29.762 -0.149 0.000 1.357 166 H HN 0.080 nan 8.280 nan 0.000 0.533 167 L N 0.854 122.136 121.223 0.099 0.000 2.341 167 L HA -0.059 3.549 4.340 -1.220 0.000 0.214 167 L C 1.951 178.846 176.870 0.041 0.000 1.115 167 L CA 1.056 55.942 54.840 0.076 0.000 0.820 167 L CB 0.112 42.194 42.059 0.038 0.000 0.944 167 L HN 0.226 nan 8.230 nan 0.000 0.452 168 E N -1.088 119.114 120.200 0.002 0.000 2.057 168 E HA -0.049 3.569 4.350 -1.220 0.000 0.190 168 E C 2.133 178.720 176.600 -0.020 0.000 0.969 168 E CA 0.555 56.946 56.400 -0.014 0.000 0.812 168 E CB -0.239 29.439 29.700 -0.038 0.000 0.777 168 E HN 0.321 nan 8.360 nan 0.000 0.455 169 R N 0.648 121.120 120.500 -0.047 0.000 2.092 169 R HA 0.023 3.631 4.340 -1.220 0.000 0.231 169 R C 2.010 178.276 176.300 -0.056 0.000 1.119 169 R CA 1.302 57.358 56.100 -0.073 0.000 0.970 169 R CB -0.137 30.073 30.300 -0.149 0.000 0.864 169 R HN 0.240 nan 8.270 nan 0.000 0.440 170 G N -0.064 108.744 108.800 0.013 0.000 3.377 170 G HA2 -0.017 3.211 3.960 -1.220 0.000 0.257 170 G HA3 -0.017 3.211 3.960 -1.220 0.000 0.257 170 G C 0.994 175.909 174.900 0.024 0.000 1.038 170 G CA -0.482 44.589 45.100 -0.048 0.000 0.809 170 G HN -0.026 nan 8.290 nan 0.000 0.526 171 R N 1.215 121.759 120.500 0.074 0.000 2.159 171 R HA -0.171 3.437 4.340 -1.220 0.000 0.249 171 R C 2.533 178.891 176.300 0.096 0.000 1.136 171 R CA 2.290 58.450 56.100 0.099 0.000 0.951 171 R CB -1.074 29.264 30.300 0.063 0.000 0.876 171 R HN 0.324 nan 8.270 nan 0.000 0.440 172 G N 0.265 109.090 108.800 0.042 0.000 2.476 172 G HA2 -0.352 2.876 3.960 -1.220 0.000 0.218 172 G HA3 -0.352 2.876 3.960 -1.220 0.000 0.218 172 G C 1.372 176.329 174.900 0.095 0.000 1.164 172 G CA 1.230 46.363 45.100 0.055 0.000 0.768 172 G HN 0.523 nan 8.290 nan 0.000 0.560 173 N N -0.413 118.275 118.700 -0.020 0.000 2.069 173 N HA -0.164 3.844 4.740 -1.220 0.000 0.196 173 N C 2.068 177.759 175.510 0.301 0.000 1.024 173 N CA 1.433 54.461 53.050 -0.035 0.000 0.869 173 N CB -0.090 38.154 38.487 -0.405 0.000 1.035 173 N HN 0.165 nan 8.380 nan 0.000 0.434 174 L N 0.945 122.373 121.223 0.341 0.000 1.993 174 L HA -0.054 3.554 4.340 -1.220 0.000 0.206 174 L C 2.162 179.266 176.870 0.390 0.000 1.074 174 L CA 1.488 56.588 54.840 0.433 0.000 0.746 174 L CB -1.773 40.512 42.059 0.376 0.000 0.896 174 L HN 0.269 nan 8.230 nan 0.000 0.435 175 E N -0.419 119.945 120.200 0.274 0.000 2.279 175 E HA -0.272 3.346 4.350 -1.220 0.000 0.205 175 E C 0.379 177.136 176.600 0.261 0.000 1.028 175 E CA 0.643 57.171 56.400 0.214 0.000 0.830 175 E CB -0.171 29.622 29.700 0.154 0.000 0.736 175 E HN 0.408 nan 8.360 nan 0.000 0.478 176 W N 2.197 123.570 121.300 0.122 0.000 2.385 176 W HA -0.059 3.869 4.660 -1.221 0.000 0.336 176 W C -0.808 175.870 176.519 0.265 0.000 1.351 176 W CA 0.356 57.773 57.345 0.121 0.000 1.295 176 W CB 0.254 29.724 29.460 0.017 0.000 1.239 176 W HN -0.233 nan 8.180 nan 0.000 0.565 177 K N 5.941 126.334 120.400 -0.012 0.000 2.502 177 K HA 0.187 3.775 4.320 -1.220 0.000 0.254 177 K C -1.020 175.567 176.600 -0.022 0.000 0.947 177 K CA -0.801 55.437 56.287 -0.082 0.000 0.834 177 K CB 2.025 34.548 32.500 0.039 0.000 1.112 177 K HN 0.498 nan 8.250 nan 0.000 0.427 178 E N 4.673 124.830 120.200 -0.072 0.000 2.158 178 E HA 0.325 3.943 4.350 -1.220 0.000 0.271 178 E C -2.541 174.160 176.600 0.169 0.000 0.911 178 E CA -2.389 54.112 56.400 0.167 0.000 0.767 178 E CB 1.442 31.347 29.700 0.342 0.000 1.120 178 E HN 0.186 nan 8.360 nan 0.000 0.405 179 P HA 0.225 nan 4.420 nan 0.000 0.275 179 P C -2.709 174.621 177.300 0.051 0.000 1.266 179 P CA -1.482 61.646 63.100 0.045 0.000 0.793 179 P CB 0.182 31.928 31.700 0.076 0.000 1.074 180 P HA 0.222 nan 4.420 nan 0.000 0.304 180 P C -0.816 176.571 177.300 0.146 0.000 1.360 180 P CA -0.545 62.630 63.100 0.124 0.000 0.869 180 P CB 0.877 32.562 31.700 -0.025 0.000 0.988 181 S N 4.141 119.984 115.700 0.239 0.000 2.509 181 S HA 0.224 3.962 4.470 -1.220 0.000 0.287 181 S C 0.464 175.260 174.600 0.327 0.000 1.248 181 S CA 0.028 58.384 58.200 0.260 0.000 1.089 181 S CB -0.476 62.893 63.200 0.281 0.000 0.900 181 S HN 0.326 nan 8.310 nan 0.000 0.496 182 M N 3.353 123.080 119.600 0.211 0.000 2.478 182 M HA 0.539 4.287 4.480 -1.220 0.000 0.327 182 M C -0.073 176.361 176.300 0.223 0.000 1.187 182 M CA -0.489 54.907 55.300 0.159 0.000 1.022 182 M CB 1.488 34.120 32.600 0.054 0.000 1.629 182 M HN 0.490 nan 8.290 nan 0.000 0.461 183 R N 1.447 122.071 120.500 0.207 0.000 2.522 183 R HA 0.605 4.213 4.340 -1.220 0.000 0.283 183 R C -1.933 174.447 176.300 0.134 0.000 1.074 183 R CA -0.528 55.703 56.100 0.218 0.000 0.925 183 R CB 1.592 32.128 30.300 0.394 0.000 1.205 183 R HN 0.579 nan 8.270 nan 0.000 0.436 184 L N 2.739 124.027 121.223 0.108 0.000 2.324 184 L HA 0.691 4.299 4.340 -1.220 0.000 0.274 184 L C -0.498 176.418 176.870 0.077 0.000 1.012 184 L CA 0.122 55.018 54.840 0.093 0.000 0.859 184 L CB 0.801 42.915 42.059 0.091 0.000 1.224 184 L HN 0.701 nan 8.230 nan 0.000 0.429 185 K N 3.410 123.856 120.400 0.076 0.000 2.210 185 K HA 0.991 4.579 4.320 -1.220 0.000 0.236 185 K C -0.531 176.074 176.600 0.008 0.000 1.016 185 K CA -0.340 55.976 56.287 0.049 0.000 0.913 185 K CB 1.676 34.218 32.500 0.070 0.000 1.141 185 K HN 1.065 nan 8.250 nan 0.000 0.462 186 A N 0.168 122.982 122.820 -0.011 0.000 2.604 186 A HA 0.653 4.241 4.320 -1.220 0.000 0.285 186 A C 0.048 177.617 177.584 -0.026 0.000 1.095 186 A CA 0.052 52.062 52.037 -0.044 0.000 0.842 186 A CB 0.236 19.179 19.000 -0.094 0.000 1.385 186 A HN 1.539 nan 8.150 nan 0.000 0.404 187 R N 2.797 123.287 120.500 -0.018 0.000 2.553 187 R HA 0.908 4.516 4.340 -1.220 0.000 0.263 187 R C -2.807 173.481 176.300 -0.020 0.000 1.066 187 R CA -1.534 54.561 56.100 -0.008 0.000 1.135 187 R CB -0.699 29.603 30.300 0.003 0.000 1.148 187 R HN 0.637 nan 8.270 nan 0.000 0.558 188 P HA 0.345 nan 4.420 nan 0.000 0.280 188 P C -0.269 177.022 177.300 -0.016 0.000 1.244 188 P CA 0.300 63.392 63.100 -0.013 0.000 0.784 188 P CB 1.461 33.160 31.700 -0.002 0.000 0.913 189 S N 1.976 117.662 115.700 -0.023 0.000 2.301 189 S HA 0.580 4.318 4.470 -1.220 0.000 0.245 189 S C 1.061 175.653 174.600 -0.014 0.000 1.191 189 S CA 0.104 58.290 58.200 -0.022 0.000 1.032 189 S CB -0.930 62.248 63.200 -0.036 0.000 1.104 189 S HN 0.641 nan 8.310 nan 0.000 0.453 190 S N 1.326 117.017 115.700 -0.014 0.000 2.580 190 S HA 0.519 4.257 4.470 -1.220 0.000 0.266 190 S C -2.432 172.164 174.600 -0.007 0.000 1.354 190 S CA -1.040 57.155 58.200 -0.008 0.000 1.008 190 S CB -1.035 62.160 63.200 -0.008 0.000 0.898 190 S HN 0.404 nan 8.310 nan 0.000 0.555 191 P HA 0.321 nan 4.420 nan 0.000 0.258 191 P C 0.428 177.727 177.300 -0.001 0.000 1.187 191 P CA 1.629 64.728 63.100 -0.001 0.000 0.767 191 P CB -0.041 31.660 31.700 0.001 0.000 0.770 192 G N 1.209 110.008 108.800 -0.001 0.000 2.587 192 G HA2 0.291 3.519 3.960 -1.220 0.000 0.274 192 G HA3 0.291 3.519 3.960 -1.220 0.000 0.274 192 G C -0.309 174.587 174.900 -0.007 0.000 1.046 192 G CA -0.292 44.808 45.100 -0.000 0.000 1.308 192 G HN 0.750 nan 8.290 nan 0.000 0.529 193 F N -2.104 117.838 119.950 -0.013 0.000 2.602 193 F HA 0.830 4.625 4.527 -1.220 0.000 0.302 193 F C 0.083 175.858 175.800 -0.042 0.000 0.967 193 F CA -0.037 57.946 58.000 -0.030 0.000 1.016 193 F CB -0.063 38.919 39.000 -0.031 0.000 1.291 193 F HN 2.200 nan 8.300 nan 0.000 0.558 194 S N 1.107 116.766 115.700 -0.069 0.000 2.503 194 S HA 0.932 4.670 4.470 -1.220 0.000 0.301 194 S C -0.578 173.938 174.600 -0.140 0.000 1.087 194 S CA -0.547 57.600 58.200 -0.089 0.000 1.042 194 S CB 1.724 64.871 63.200 -0.088 0.000 1.043 194 S HN 2.366 nan 8.310 nan 0.000 0.489 195 V N 4.565 124.407 119.914 -0.120 0.000 2.394 195 V HA 0.657 4.045 4.120 -1.220 0.000 0.282 195 V C -0.985 175.013 176.094 -0.160 0.000 1.031 195 V CA -0.671 61.546 62.300 -0.137 0.000 0.881 195 V CB 0.943 32.720 31.823 -0.077 0.000 0.982 195 V HN 0.790 nan 8.190 nan 0.000 0.451 196 L N 6.610 127.687 121.223 -0.243 0.000 2.337 196 L HA 0.453 4.061 4.340 -1.220 0.000 0.269 196 L C -0.025 176.790 176.870 -0.092 0.000 1.018 196 L CA -0.214 54.485 54.840 -0.234 0.000 0.876 196 L CB 1.766 43.547 42.059 -0.464 0.000 1.236 196 L HN 0.626 nan 8.230 nan 0.000 0.436 197 T N 1.007 115.580 114.554 0.031 0.000 2.771 197 T HA 0.116 3.734 4.350 -1.220 0.000 0.291 197 T C -0.241 174.561 174.700 0.170 0.000 0.954 197 T CA -0.230 61.942 62.100 0.120 0.000 1.045 197 T CB 1.041 69.960 68.868 0.084 0.000 0.917 197 T HN 0.470 nan 8.240 nan 0.000 0.484 198 c N 4.659 123.390 118.600 0.218 0.000 2.203 198 c HA 0.458 4.296 4.570 -1.220 0.000 0.325 198 c C 0.522 174.568 174.090 -0.073 0.000 1.156 198 c CA -0.589 55.778 56.329 0.063 0.000 1.597 198 c CB -1.553 40.904 42.510 -0.089 0.000 2.148 198 c HN 0.916 nan 8.230 nan 0.000 0.472 199 S N 4.289 119.935 115.700 -0.089 0.000 2.430 199 S HA 0.630 4.368 4.470 -1.220 0.000 0.289 199 S C 0.052 174.334 174.600 -0.529 0.000 1.143 199 S CA -0.414 57.607 58.200 -0.298 0.000 1.067 199 S CB 1.072 64.180 63.200 -0.153 0.000 0.964 199 S HN 0.952 nan 8.310 nan 0.000 0.485 200 A N 3.614 126.044 122.820 -0.650 0.000 2.292 200 A HA 0.833 4.420 4.320 -1.220 0.000 0.319 200 A C -0.754 176.563 177.584 -0.445 0.000 1.206 200 A CA -0.582 51.210 52.037 -0.408 0.000 0.835 200 A CB 0.231 19.094 19.000 -0.228 0.000 1.164 200 A HN 0.699 nan 8.150 nan 0.000 0.505 201 F N 0.691 120.813 119.950 0.287 0.000 2.551 201 F HA 0.463 4.258 4.527 -1.220 0.000 0.316 201 F C 1.085 177.025 175.800 0.233 0.000 1.089 201 F CA -0.291 57.878 58.000 0.282 0.000 0.915 201 F CB 2.198 41.328 39.000 0.218 0.000 1.186 201 F HN 0.625 nan 8.300 nan 0.000 0.456 202 S N 1.356 117.217 115.700 0.269 0.000 3.706 202 S HA -0.235 3.503 4.470 -1.220 0.000 0.363 202 S C -0.542 174.171 174.600 0.189 0.000 0.999 202 S CA 0.487 58.791 58.200 0.174 0.000 1.143 202 S CB -2.118 61.213 63.200 0.218 0.000 0.902 202 S HN 0.586 nan 8.310 nan 0.000 0.476 203 F N -1.077 119.002 119.950 0.215 0.000 2.470 203 F HA 0.889 4.683 4.527 -1.220 0.000 0.329 203 F C -0.387 175.555 175.800 0.237 0.000 1.072 203 F CA -1.473 56.578 58.000 0.086 0.000 0.989 203 F CB 0.793 39.662 39.000 -0.219 0.000 1.193 203 F HN 0.079 nan 8.300 nan 0.000 0.481 204 Y N 2.291 122.705 120.300 0.189 0.000 2.482 204 Y HA 0.483 4.300 4.550 -1.221 0.000 0.334 204 Y C -2.895 173.021 175.900 0.027 0.000 1.091 204 Y CA -2.553 55.535 58.100 -0.020 0.000 1.027 204 Y CB 2.623 40.662 38.460 -0.702 0.000 1.306 204 Y HN 0.492 nan 8.280 nan 0.000 0.446 205 P HA 0.196 nan 4.420 nan 0.000 0.274 205 P C -2.496 174.601 177.300 -0.338 0.000 1.237 205 P CA -1.445 61.073 63.100 -0.970 0.000 0.793 205 P CB 1.163 32.447 31.700 -0.693 0.000 0.977 206 P HA -0.069 nan 4.420 nan 0.000 0.230 206 P C -0.053 177.137 177.300 -0.182 0.000 1.158 206 P CA 0.914 63.825 63.100 -0.314 0.000 0.769 206 P CB 0.008 30.947 31.700 -1.270 0.000 0.807 207 E N 0.702 120.728 120.200 -0.290 0.000 2.463 207 E HA 0.199 3.817 4.350 -1.220 0.000 0.248 207 E C -0.025 176.399 176.600 -0.294 0.000 1.106 207 E CA 0.514 56.736 56.400 -0.297 0.000 0.946 207 E CB -0.490 29.035 29.700 -0.290 0.000 0.971 207 E HN 0.218 nan 8.360 nan 0.000 0.478 208 L N 2.247 123.294 121.223 -0.293 0.000 2.359 208 L HA 0.506 4.114 4.340 -1.220 0.000 0.256 208 L C -1.109 175.599 176.870 -0.270 0.000 1.026 208 L CA -0.594 54.075 54.840 -0.285 0.000 0.828 208 L CB 2.324 44.105 42.059 -0.464 0.000 1.406 208 L HN 0.221 nan 8.230 nan 0.000 0.413 209 Q N 2.781 122.436 119.800 -0.241 0.000 2.305 209 Q HA 0.640 4.248 4.340 -1.220 0.000 0.271 209 Q C -1.272 174.585 176.000 -0.238 0.000 1.046 209 Q CA -0.549 55.123 55.803 -0.218 0.000 0.798 209 Q CB 2.495 31.130 28.738 -0.172 0.000 1.286 209 Q HN 0.536 nan 8.270 nan 0.000 0.435 210 L N 1.333 122.402 121.223 -0.256 0.000 2.334 210 L HA 0.969 4.577 4.340 -1.220 0.000 0.276 210 L C 0.380 177.072 176.870 -0.297 0.000 1.014 210 L CA -0.888 53.761 54.840 -0.318 0.000 0.815 210 L CB 1.878 43.692 42.059 -0.407 0.000 1.268 210 L HN 0.791 nan 8.230 nan 0.000 0.428 211 R N 2.919 123.233 120.500 -0.309 0.000 2.575 211 R HA 0.485 4.093 4.340 -1.220 0.000 0.292 211 R C -1.270 174.935 176.300 -0.160 0.000 1.246 211 R CA -0.604 55.383 56.100 -0.189 0.000 0.973 211 R CB 0.454 30.692 30.300 -0.103 0.000 1.187 211 R HN 0.366 nan 8.270 nan 0.000 0.478 212 F N 1.289 121.234 119.950 -0.008 0.000 2.553 212 F HA 0.573 4.367 4.527 -1.220 0.000 0.356 212 F C 0.879 176.713 175.800 0.056 0.000 1.142 212 F CA 0.114 58.128 58.000 0.023 0.000 1.322 212 F CB 0.958 39.968 39.000 0.017 0.000 1.126 212 F HN 0.431 nan 8.300 nan 0.000 0.599 213 L N 1.936 123.360 121.223 0.335 0.000 2.409 213 L HA 0.818 4.426 4.340 -1.220 0.000 0.262 213 L C -0.313 176.679 176.870 0.204 0.000 0.992 213 L CA -0.990 53.971 54.840 0.202 0.000 0.817 213 L CB 2.066 44.193 42.059 0.113 0.000 1.350 213 L HN 0.565 nan 8.230 nan 0.000 0.411 214 R N 0.995 121.532 120.500 0.060 0.000 2.435 214 R HA 0.533 4.141 4.340 -1.220 0.000 0.308 214 R C 0.366 176.592 176.300 -0.123 0.000 0.975 214 R CA 0.074 56.088 56.100 -0.143 0.000 0.867 214 R CB 0.230 30.386 30.300 -0.241 0.000 1.171 214 R HN 0.936 nan 8.270 nan 0.000 0.470 215 N N 0.316 118.941 118.700 -0.125 0.000 2.712 215 N HA 0.086 4.094 4.740 -1.220 0.000 0.263 215 N C 1.793 177.275 175.510 -0.047 0.000 0.954 215 N CA 2.439 55.442 53.050 -0.078 0.000 0.812 215 N CB -1.462 36.961 38.487 -0.106 0.000 0.912 215 N HN 2.583 nan 8.380 nan 0.000 0.551 216 G N -2.896 105.890 108.800 -0.023 0.000 3.922 216 G HA2 0.273 3.501 3.960 -1.220 0.000 0.208 216 G HA3 0.273 3.501 3.960 -1.220 0.000 0.208 216 G C 0.975 175.869 174.900 -0.010 0.000 1.491 216 G CA 1.430 46.522 45.100 -0.013 0.000 1.017 216 G HN 2.139 nan 8.290 nan 0.000 0.603 217 L N 1.498 122.709 121.223 -0.020 0.000 2.456 217 L HA 0.842 4.450 4.340 -1.220 0.000 0.272 217 L C 1.428 178.300 176.870 0.004 0.000 1.189 217 L CA 0.618 55.451 54.840 -0.012 0.000 0.846 217 L CB -0.526 41.520 42.059 -0.021 0.000 1.111 217 L HN 2.371 nan 8.230 nan 0.000 0.475 218 A N 2.353 125.182 122.820 0.015 0.000 2.520 218 A HA 0.565 4.153 4.320 -1.220 0.000 0.235 218 A C 1.212 178.830 177.584 0.056 0.000 1.065 218 A CA 0.630 52.687 52.037 0.034 0.000 0.764 218 A CB 0.031 19.045 19.000 0.023 0.000 1.002 218 A HN 2.610 nan 8.150 nan 0.000 0.502 219 A N 1.041 123.917 122.820 0.094 0.000 2.606 219 A HA 0.583 4.171 4.320 -1.220 0.000 0.230 219 A C 1.125 178.794 177.584 0.141 0.000 1.279 219 A CA 0.967 53.086 52.037 0.136 0.000 1.010 219 A CB -0.433 18.699 19.000 0.220 0.000 1.271 219 A HN 2.879 nan 8.150 nan 0.000 0.584 220 G N 0.387 109.260 108.800 0.121 0.000 2.862 220 G HA2 0.176 3.404 3.960 -1.220 0.000 0.686 220 G HA3 0.176 3.404 3.960 -1.220 0.000 0.686 220 G C -0.040 174.957 174.900 0.163 0.000 1.134 220 G CA -0.084 45.078 45.100 0.103 0.000 0.791 220 G HN 1.657 nan 8.290 nan 0.000 0.592 221 T N 1.113 115.730 114.554 0.105 0.000 2.870 221 T HA 0.626 4.244 4.350 -1.220 0.000 0.300 221 T C 1.513 176.313 174.700 0.166 0.000 0.989 221 T CA 0.769 62.935 62.100 0.110 0.000 1.139 221 T CB 1.464 70.333 68.868 0.002 0.000 0.920 221 T HN 1.966 nan 8.240 nan 0.000 0.537 222 G N 1.613 110.599 108.800 0.311 0.000 2.468 222 G HA2 0.481 3.709 3.960 -1.220 0.000 0.264 222 G HA3 0.481 3.709 3.960 -1.220 0.000 0.264 222 G C 0.328 175.300 174.900 0.121 0.000 1.460 222 G CA -0.249 44.992 45.100 0.234 0.000 1.060 222 G HN 1.253 nan 8.290 nan 0.000 0.543 223 Q N -0.679 119.179 119.800 0.096 0.000 2.262 223 Q HA 0.505 4.112 4.340 -1.220 0.000 0.272 223 Q C 0.483 176.523 176.000 0.067 0.000 1.076 223 Q CA -0.031 55.811 55.803 0.065 0.000 0.905 223 Q CB 0.284 29.053 28.738 0.052 0.000 1.182 223 Q HN 1.307 nan 8.270 nan 0.000 0.390 224 G N 2.701 111.528 108.800 0.046 0.000 2.393 224 G HA2 0.473 3.701 3.960 -1.220 0.000 0.311 224 G HA3 0.473 3.701 3.960 -1.220 0.000 0.311 224 G C -0.712 174.226 174.900 0.064 0.000 1.067 224 G CA -0.245 44.873 45.100 0.031 0.000 1.000 224 G HN 0.730 nan 8.290 nan 0.000 0.422 225 D N 0.681 121.137 120.400 0.093 0.000 2.384 225 D HA 0.658 4.566 4.640 -1.220 0.000 0.250 225 D C -1.212 175.260 176.300 0.288 0.000 1.029 225 D CA -0.086 54.013 54.000 0.166 0.000 0.990 225 D CB 2.366 43.260 40.800 0.158 0.000 1.175 225 D HN 0.193 nan 8.370 nan 0.000 0.532 226 F N -0.342 119.679 119.950 0.118 0.000 2.635 226 F HA 0.516 4.310 4.527 -1.220 0.000 0.314 226 F C -0.832 175.095 175.800 0.212 0.000 1.119 226 F CA -0.509 57.590 58.000 0.164 0.000 1.000 226 F CB 1.855 40.933 39.000 0.130 0.000 1.278 226 F HN 0.357 nan 8.300 nan 0.000 0.446 227 G N 5.145 113.905 108.800 -0.067 0.000 2.703 227 G HA2 0.630 3.858 3.960 -1.220 0.000 0.294 227 G HA3 0.630 3.858 3.960 -1.220 0.000 0.294 227 G C -3.589 171.210 174.900 -0.167 0.000 1.451 227 G CA -1.165 43.842 45.100 -0.155 0.000 0.869 227 G HN 0.373 nan 8.290 nan 0.000 0.516 228 P HA 0.485 nan 4.420 nan 0.000 0.314 228 P C -0.835 176.236 177.300 -0.381 0.000 1.306 228 P CA -0.679 62.015 63.100 -0.676 0.000 0.782 228 P CB 1.987 33.323 31.700 -0.606 0.000 1.337 229 N N -1.896 116.564 118.700 -0.399 0.000 2.966 229 N HA 0.205 4.213 4.740 -1.220 0.000 0.314 229 N C 1.337 176.774 175.510 -0.122 0.000 1.397 229 N CA -0.342 52.599 53.050 -0.182 0.000 0.776 229 N CB 1.159 39.576 38.487 -0.116 0.000 1.576 229 N HN 0.366 nan 8.380 nan 0.000 0.592 230 S N 0.043 115.706 115.700 -0.063 0.000 2.329 230 S HA -0.144 3.594 4.470 -1.220 0.000 0.215 230 S C 0.889 175.475 174.600 -0.024 0.000 1.031 230 S CA 1.340 59.517 58.200 -0.040 0.000 0.985 230 S CB -0.621 62.563 63.200 -0.028 0.000 0.917 230 S HN 0.712 nan 8.310 nan 0.000 0.441 231 D N 1.155 121.552 120.400 -0.005 0.000 2.348 231 D HA 0.208 4.116 4.640 -1.220 0.000 0.248 231 D C 1.292 177.626 176.300 0.056 0.000 1.142 231 D CA 0.682 54.691 54.000 0.015 0.000 0.904 231 D CB -0.805 40.004 40.800 0.016 0.000 0.901 231 D HN 0.785 nan 8.370 nan 0.000 0.523 232 G N -0.009 108.814 108.800 0.040 0.000 2.176 232 G HA2 -0.309 2.919 3.960 -1.220 0.000 0.253 232 G HA3 -0.309 2.919 3.960 -1.220 0.000 0.253 232 G C 0.562 175.542 174.900 0.134 0.000 0.979 232 G CA 0.413 45.572 45.100 0.098 0.000 0.641 232 G HN 0.655 nan 8.290 nan 0.000 0.530 233 S N -0.721 115.026 115.700 0.078 0.000 2.549 233 S HA 0.838 4.576 4.470 -1.220 0.000 0.260 233 S C -0.150 174.289 174.600 -0.270 0.000 1.217 233 S CA -0.242 58.039 58.200 0.135 0.000 1.001 233 S CB 1.028 64.326 63.200 0.164 0.000 1.059 233 S HN 0.605 nan 8.310 nan 0.000 0.537 234 F N -0.955 118.848 119.950 -0.245 0.000 2.619 234 F HA 0.493 4.288 4.527 -1.221 0.000 0.308 234 F C -0.223 175.048 175.800 -0.882 0.000 1.097 234 F CA -0.748 56.895 58.000 -0.595 0.000 0.953 234 F CB 2.063 40.560 39.000 -0.838 0.000 1.287 234 F HN 0.831 nan 8.300 nan 0.000 0.446 235 H N 1.240 120.143 119.070 -0.278 0.000 2.771 235 H HA 0.923 4.747 4.556 -1.220 0.000 0.367 235 H C -1.599 173.975 175.328 0.411 0.000 1.172 235 H CA -0.565 55.493 56.048 0.016 0.000 1.186 235 H CB 1.975 31.776 29.762 0.065 0.000 1.790 235 H HN 0.849 nan 8.280 nan 0.000 0.556 236 A N 1.769 124.302 122.820 -0.479 0.000 2.589 236 A HA 0.602 4.190 4.320 -1.220 0.000 0.296 236 A C -1.325 175.950 177.584 -0.515 0.000 1.062 236 A CA -0.130 51.783 52.037 -0.208 0.000 0.686 236 A CB 1.146 20.200 19.000 0.090 0.000 1.282 236 A HN 1.116 nan 8.150 nan 0.000 0.404 237 S N 0.141 115.747 115.700 -0.157 0.000 2.537 237 S HA 0.870 4.608 4.470 -1.220 0.000 0.270 237 S C -0.776 173.828 174.600 0.006 0.000 1.142 237 S CA 0.055 58.208 58.200 -0.079 0.000 0.870 237 S CB 1.562 64.787 63.200 0.041 0.000 1.112 237 S HN 2.193 nan 8.310 nan 0.000 0.466 238 S N 1.231 116.947 115.700 0.026 0.000 2.541 238 S HA 0.836 4.574 4.470 -1.220 0.000 0.271 238 S C -1.451 173.332 174.600 0.306 0.000 1.133 238 S CA -0.439 57.827 58.200 0.111 0.000 0.876 238 S CB 1.582 64.794 63.200 0.021 0.000 1.105 238 S HN 1.054 nan 8.310 nan 0.000 0.470 239 S N 2.570 118.435 115.700 0.275 0.000 2.547 239 S HA 0.755 4.493 4.470 -1.220 0.000 0.281 239 S C -1.625 172.948 174.600 -0.046 0.000 1.118 239 S CA -0.602 57.672 58.200 0.124 0.000 0.947 239 S CB 1.521 64.740 63.200 0.030 0.000 1.053 239 S HN 0.765 nan 8.310 nan 0.000 0.482 240 L N 1.948 122.914 121.223 -0.428 0.000 2.408 240 L HA 0.598 4.206 4.340 -1.220 0.000 0.268 240 L C -0.357 176.263 176.870 -0.416 0.000 0.986 240 L CA -0.004 54.609 54.840 -0.378 0.000 0.820 240 L CB 2.186 43.998 42.059 -0.412 0.000 1.303 240 L HN 0.675 nan 8.230 nan 0.000 0.411 241 T N 3.724 118.129 114.554 -0.248 0.000 2.901 241 T HA 0.514 4.132 4.350 -1.220 0.000 0.301 241 T C -0.212 174.341 174.700 -0.246 0.000 1.012 241 T CA -0.020 61.952 62.100 -0.213 0.000 1.135 241 T CB 0.715 69.514 68.868 -0.115 0.000 0.936 241 T HN 0.554 nan 8.240 nan 0.000 0.539 242 V N -1.209 118.544 119.914 -0.268 0.000 3.141 242 V HA 0.990 4.378 4.120 -1.220 0.000 0.312 242 V C -0.097 175.951 176.094 -0.077 0.000 1.157 242 V CA -1.501 60.643 62.300 -0.260 0.000 1.041 242 V CB 1.154 32.541 31.823 -0.727 0.000 1.071 242 V HN 0.905 nan 8.190 nan 0.000 0.441 243 K N 0.699 121.133 120.400 0.055 0.000 2.350 243 K HA 0.591 4.179 4.320 -1.220 0.000 0.279 243 K C 0.302 176.935 176.600 0.055 0.000 1.027 243 K CA 0.245 56.571 56.287 0.065 0.000 0.969 243 K CB 0.176 32.737 32.500 0.101 0.000 0.954 243 K HN 1.082 nan 8.250 nan 0.000 0.474 244 S N 1.160 116.878 115.700 0.031 0.000 2.455 244 S HA 0.486 4.224 4.470 -1.220 0.000 0.278 244 S C 1.502 176.132 174.600 0.050 0.000 1.216 244 S CA 0.417 58.633 58.200 0.027 0.000 1.055 244 S CB 0.399 63.608 63.200 0.014 0.000 0.939 244 S HN 1.732 nan 8.310 nan 0.000 0.494 245 G N 3.374 112.216 108.800 0.070 0.000 2.213 245 G HA2 -0.246 2.982 3.960 -1.220 0.000 0.236 245 G HA3 -0.246 2.982 3.960 -1.220 0.000 0.236 245 G C 0.438 175.415 174.900 0.128 0.000 0.991 245 G CA 0.257 45.415 45.100 0.097 0.000 0.629 245 G HN 0.671 nan 8.290 nan 0.000 0.517 246 D N 0.558 121.039 120.400 0.135 0.000 2.349 246 D HA 0.265 4.173 4.640 -1.220 0.000 0.214 246 D C 2.028 178.502 176.300 0.291 0.000 1.063 246 D CA 1.168 55.272 54.000 0.173 0.000 0.847 246 D CB 0.134 41.041 40.800 0.177 0.000 0.933 246 D HN 0.527 nan 8.370 nan 0.000 0.513 247 E N -0.593 119.741 120.200 0.223 0.000 2.038 247 E HA -0.212 3.406 4.350 -1.220 0.000 0.195 247 E C 1.529 178.247 176.600 0.198 0.000 1.000 247 E CA 1.360 57.859 56.400 0.166 0.000 0.803 247 E CB -0.544 29.107 29.700 -0.082 0.000 0.750 247 E HN 0.485 nan 8.360 nan 0.000 0.448 248 H N -1.336 117.822 119.070 0.146 0.000 2.489 248 H HA -0.111 3.713 4.556 -1.220 0.000 0.295 248 H C 2.129 177.516 175.328 0.098 0.000 1.082 248 H CA 1.576 57.689 56.048 0.109 0.000 1.295 248 H CB -0.586 29.215 29.762 0.065 0.000 1.380 248 H HN 0.602 nan 8.280 nan 0.000 0.548 249 H N -1.357 117.816 119.070 0.172 0.000 2.556 249 H HA 0.148 3.972 4.556 -1.220 0.000 0.268 249 H C -0.229 175.017 175.328 -0.137 0.000 0.996 249 H CA 0.166 56.209 56.048 -0.008 0.000 1.157 249 H CB -0.880 28.820 29.762 -0.104 0.000 1.355 249 H HN 0.236 nan 8.280 nan 0.000 0.597 250 Y N -1.042 119.276 120.300 0.030 0.000 2.528 250 Y HA 0.500 4.318 4.550 -1.220 0.000 0.335 250 Y C 0.520 176.452 175.900 0.052 0.000 1.093 250 Y CA -1.178 56.941 58.100 0.032 0.000 1.134 250 Y CB 1.566 40.027 38.460 0.002 0.000 1.253 250 Y HN 0.532 nan 8.280 nan 0.000 0.478 251 C N 0.998 120.445 119.300 0.244 0.000 2.802 251 C HA 0.827 4.555 4.460 -1.220 0.000 0.307 251 C C -0.105 175.012 174.990 0.211 0.000 1.222 251 C CA -0.967 58.159 59.018 0.179 0.000 1.580 251 C CB 0.697 28.502 27.740 0.108 0.000 2.119 251 C HN 1.094 nan 8.230 nan 0.000 0.479 252 c N 3.737 122.427 118.600 0.151 0.000 2.328 252 c HA 0.848 4.686 4.570 -1.220 0.000 0.378 252 c C -0.597 173.480 174.090 -0.022 0.000 1.249 252 c CA -0.342 56.030 56.329 0.071 0.000 2.204 252 c CB 0.503 43.031 42.510 0.031 0.000 2.218 252 c HN 0.834 nan 8.230 nan 0.000 0.564 253 I N 2.807 123.300 120.570 -0.129 0.000 2.686 253 I HA 0.524 3.962 4.170 -1.220 0.000 0.295 253 I C -0.518 175.497 176.117 -0.171 0.000 1.114 253 I CA -0.384 60.846 61.300 -0.118 0.000 1.038 253 I CB 1.444 39.382 38.000 -0.104 0.000 1.238 253 I HN 0.462 nan 8.210 nan 0.000 0.420 254 V N 4.961 124.796 119.914 -0.131 0.000 2.709 254 V HA 0.825 4.213 4.120 -1.220 0.000 0.308 254 V C -0.341 175.686 176.094 -0.111 0.000 1.062 254 V CA -0.061 62.145 62.300 -0.155 0.000 0.901 254 V CB 1.794 33.516 31.823 -0.168 0.000 1.003 254 V HN 0.950 nan 8.190 nan 0.000 0.425 255 Q N 3.572 123.302 119.800 -0.117 0.000 2.321 255 Q HA 0.757 4.365 4.340 -1.220 0.000 0.270 255 Q C -1.546 174.434 176.000 -0.032 0.000 1.032 255 Q CA -0.606 55.152 55.803 -0.076 0.000 0.784 255 Q CB 1.827 30.507 28.738 -0.097 0.000 1.264 255 Q HN 1.110 nan 8.270 nan 0.000 0.448 256 H N 0.415 119.400 119.070 -0.142 0.000 3.016 256 H HA 0.714 4.538 4.556 -1.220 0.000 0.362 256 H C 0.752 176.021 175.328 -0.099 0.000 1.233 256 H CA 0.372 56.333 56.048 -0.146 0.000 1.124 256 H CB 2.328 32.001 29.762 -0.148 0.000 1.850 256 H HN 0.730 nan 8.280 nan 0.000 0.549 257 A N 1.499 124.035 122.820 -0.474 0.000 2.168 257 A HA 0.069 3.657 4.320 -1.220 0.000 0.215 257 A C 1.945 179.507 177.584 -0.037 0.000 1.152 257 A CA 1.321 53.211 52.037 -0.245 0.000 0.716 257 A CB -0.645 18.165 19.000 -0.316 0.000 0.794 257 A HN 0.717 nan 8.150 nan 0.000 0.465 258 G N -0.933 107.971 108.800 0.175 0.000 2.880 258 G HA2 0.396 3.624 3.960 -1.220 0.000 0.209 258 G HA3 0.396 3.624 3.960 -1.220 0.000 0.209 258 G C 0.348 175.326 174.900 0.130 0.000 1.157 258 G CA -0.022 45.209 45.100 0.218 0.000 0.779 258 G HN 0.380 nan 8.290 nan 0.000 0.539 259 L N -0.759 120.524 121.223 0.099 0.000 2.333 259 L HA 0.604 4.212 4.340 -1.220 0.000 0.269 259 L C 1.603 178.491 176.870 0.029 0.000 1.010 259 L CA -0.936 53.937 54.840 0.056 0.000 0.818 259 L CB 1.924 44.009 42.059 0.044 0.000 1.306 259 L HN -0.031 nan 8.230 nan 0.000 0.430 260 A N 0.982 123.816 122.820 0.023 0.000 1.940 260 A HA -0.070 3.518 4.320 -1.220 0.000 0.219 260 A C 0.765 178.349 177.584 0.001 0.000 1.176 260 A CA 1.715 53.759 52.037 0.012 0.000 0.631 260 A CB -0.147 18.861 19.000 0.014 0.000 0.814 260 A HN 0.726 nan 8.150 nan 0.000 0.446 261 Q N -2.685 117.115 119.800 0.000 0.000 2.633 261 Q HA 0.470 4.078 4.340 -1.220 0.000 0.289 261 Q C -3.018 172.974 176.000 -0.013 0.000 0.940 261 Q CA -1.741 54.056 55.803 -0.009 0.000 0.785 261 Q CB 1.395 30.128 28.738 -0.007 0.000 1.467 261 Q HN -0.008 nan 8.270 nan 0.000 0.401 262 P HA 0.033 nan 4.420 nan 0.000 0.266 262 P C -1.253 176.033 177.300 -0.023 0.000 1.180 262 P CA 0.031 63.112 63.100 -0.031 0.000 0.765 262 P CB 0.320 31.999 31.700 -0.036 0.000 0.806 263 L N 3.054 124.259 121.223 -0.030 0.000 2.376 263 L HA 0.376 3.984 4.340 -1.220 0.000 0.275 263 L C 0.030 176.887 176.870 -0.022 0.000 0.987 263 L CA -0.480 54.348 54.840 -0.019 0.000 0.828 263 L CB 1.171 43.221 42.059 -0.016 0.000 1.249 263 L HN 0.229 nan 8.230 nan 0.000 0.409 264 R N 3.003 123.499 120.500 -0.006 0.000 2.694 264 R HA 0.558 4.166 4.340 -1.220 0.000 0.268 264 R C -1.150 175.158 176.300 0.012 0.000 1.061 264 R CA -0.485 55.618 56.100 0.005 0.000 1.133 264 R CB 1.235 31.546 30.300 0.017 0.000 1.020 264 R HN 0.469 nan 8.270 nan 0.000 0.475 265 V N 2.865 122.793 119.914 0.023 0.000 2.623 265 V HA 0.155 3.543 4.120 -1.220 0.000 0.304 265 V C -0.169 175.961 176.094 0.060 0.000 1.054 265 V CA -0.667 61.655 62.300 0.036 0.000 0.882 265 V CB 1.989 33.827 31.823 0.025 0.000 1.002 265 V HN 0.733 nan 8.190 nan 0.000 0.424 266 E N 3.258 123.497 120.200 0.065 0.000 2.961 266 E HA 0.636 4.254 4.350 -1.220 0.000 0.254 266 E C 0.445 177.093 176.600 0.081 0.000 1.192 266 E CA -0.402 56.046 56.400 0.080 0.000 1.069 266 E CB 0.832 30.580 29.700 0.079 0.000 1.338 266 E HN 0.577 nan 8.360 nan 0.000 0.596 267 L N 0.000 121.280 121.223 0.095 0.000 2.949 267 L HA 0.000 3.608 4.340 -1.220 0.000 0.249 267 L CA 0.000 54.883 54.840 0.072 0.000 0.813 267 L CB 0.000 42.128 42.059 0.115 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502