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 2fo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.662 174.900 -0.396 0.000 0.946 1 G CA 0.000 44.978 45.100 -0.202 0.000 0.502 2 P HA 0.395 nan 4.420 nan 0.000 0.277 2 P C -1.199 175.785 177.300 -0.528 0.000 1.240 2 P CA 0.191 63.105 63.100 -0.309 0.000 0.798 2 P CB 1.206 32.822 31.700 -0.140 0.000 0.979 3 H N -0.604 118.480 119.070 0.023 0.000 2.946 3 H HA 0.521 5.076 4.556 -0.001 0.000 0.365 3 H C -0.160 175.203 175.328 0.059 0.000 1.197 3 H CA -0.474 55.595 56.048 0.035 0.000 1.131 3 H CB 2.239 32.015 29.762 0.022 0.000 1.849 3 H HN 0.512 nan 8.280 nan 0.000 0.555 4 S N 1.005 116.837 115.700 0.220 0.000 2.564 4 S HA 0.512 4.982 4.470 -0.001 0.000 0.274 4 S C -1.389 173.323 174.600 0.187 0.000 1.124 4 S CA -0.905 57.407 58.200 0.186 0.000 0.869 4 S CB 2.313 65.632 63.200 0.199 0.000 1.105 4 S HN 0.344 nan 8.310 nan 0.000 0.472 5 L N 1.836 123.170 121.223 0.185 0.000 2.343 5 L HA 0.693 5.032 4.340 -0.001 0.000 0.278 5 L C -0.660 176.343 176.870 0.222 0.000 0.996 5 L CA -0.283 54.685 54.840 0.213 0.000 0.831 5 L CB 0.983 43.214 42.059 0.287 0.000 1.232 5 L HN 0.880 nan 8.230 nan 0.000 0.413 6 R N 4.042 124.667 120.500 0.208 0.000 2.807 6 R HA 0.612 4.951 4.340 -0.001 0.000 0.276 6 R C -1.719 174.631 176.300 0.084 0.000 0.979 6 R CA -0.747 55.485 56.100 0.220 0.000 0.928 6 R CB 2.277 32.747 30.300 0.284 0.000 1.191 6 R HN 0.482 nan 8.270 nan 0.000 0.471 7 Y N 0.967 121.414 120.300 0.246 0.000 2.406 7 Y HA 0.414 4.963 4.550 -0.001 0.000 0.340 7 Y C -0.854 175.083 175.900 0.062 0.000 0.975 7 Y CA -0.651 57.611 58.100 0.269 0.000 1.056 7 Y CB 1.537 40.124 38.460 0.212 0.000 1.210 7 Y HN 0.401 nan 8.280 nan 0.000 0.448 8 F N 3.083 123.210 119.950 0.295 0.000 2.361 8 F HA 0.571 5.097 4.527 -0.001 0.000 0.364 8 F C -0.447 175.398 175.800 0.075 0.000 1.117 8 F CA -1.060 57.042 58.000 0.169 0.000 1.071 8 F CB 1.096 40.189 39.000 0.154 0.000 1.188 8 F HN 0.058 nan 8.300 nan 0.000 0.464 9 V N 3.041 123.013 119.914 0.096 0.000 2.417 9 V HA 0.600 4.719 4.120 -0.001 0.000 0.291 9 V C -0.231 175.773 176.094 -0.151 0.000 1.024 9 V CA -0.489 61.755 62.300 -0.093 0.000 0.861 9 V CB 1.915 33.663 31.823 -0.124 0.000 0.985 9 V HN 0.767 nan 8.190 nan 0.000 0.436 10 T N 3.552 117.976 114.554 -0.216 0.000 2.886 10 T HA 0.799 5.148 4.350 -0.001 0.000 0.292 10 T C -0.454 174.180 174.700 -0.110 0.000 1.012 10 T CA -0.497 61.528 62.100 -0.126 0.000 0.982 10 T CB 1.883 70.722 68.868 -0.048 0.000 1.018 10 T HN 0.926 nan 8.240 nan 0.000 0.451 11 A N 2.331 125.145 122.820 -0.010 0.000 2.353 11 A HA 0.773 5.093 4.320 -0.001 0.000 0.299 11 A C -0.994 176.666 177.584 0.127 0.000 1.089 11 A CA -0.671 51.441 52.037 0.126 0.000 0.736 11 A CB 1.045 20.135 19.000 0.150 0.000 1.195 11 A HN 0.689 nan 8.150 nan 0.000 0.447 12 V N 2.198 122.181 119.914 0.116 0.000 2.531 12 V HA 0.595 4.714 4.120 -0.001 0.000 0.301 12 V C 0.438 176.591 176.094 0.097 0.000 1.034 12 V CA -0.545 61.812 62.300 0.096 0.000 0.865 12 V CB 1.698 33.550 31.823 0.049 0.000 0.995 12 V HN 1.065 nan 8.190 nan 0.000 0.424 13 S N 4.297 120.064 115.700 0.112 0.000 2.565 13 S HA 0.662 5.131 4.470 -0.001 0.000 0.274 13 S C 0.036 174.671 174.600 0.059 0.000 1.309 13 S CA -0.833 57.427 58.200 0.101 0.000 1.043 13 S CB 0.799 64.086 63.200 0.145 0.000 0.939 13 S HN 0.927 nan 8.310 nan 0.000 0.504 14 R N 0.162 120.690 120.500 0.047 0.000 2.687 14 R HA 0.372 4.711 4.340 -0.001 0.000 0.264 14 R C -3.367 172.948 176.300 0.025 0.000 1.715 14 R CA -1.713 54.402 56.100 0.024 0.000 1.633 14 R CB -0.141 30.169 30.300 0.016 0.000 1.353 14 R HN 0.332 nan 8.270 nan 0.000 0.653 15 P HA -0.050 nan 4.420 nan 0.000 0.261 15 P C 0.914 178.225 177.300 0.018 0.000 1.165 15 P CA 1.855 64.973 63.100 0.030 0.000 0.759 15 P CB 0.640 32.361 31.700 0.035 0.000 0.772 16 G N 2.380 111.191 108.800 0.018 0.000 2.162 16 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 16 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 16 G C 0.355 175.261 174.900 0.010 0.000 0.976 16 G CA 0.181 45.288 45.100 0.013 0.000 0.655 16 G HN 0.522 nan 8.290 nan 0.000 0.533 17 L N -0.530 120.700 121.223 0.012 0.000 3.298 17 L HA 0.571 4.910 4.340 -0.001 0.000 0.296 17 L C 1.370 178.248 176.870 0.012 0.000 1.237 17 L CA 0.194 55.039 54.840 0.009 0.000 1.038 17 L CB 0.387 42.450 42.059 0.006 0.000 1.423 17 L HN 1.166 nan 8.230 nan 0.000 0.605 18 G N 0.262 109.072 108.800 0.017 0.000 2.512 18 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.210 18 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.210 18 G C -0.575 174.342 174.900 0.028 0.000 1.295 18 G CA -0.824 44.288 45.100 0.020 0.000 0.934 18 G HN 0.029 nan 8.290 nan 0.000 0.554 19 E N 1.425 121.644 120.200 0.032 0.000 2.418 19 E HA 0.303 4.652 4.350 -0.001 0.000 0.261 19 E C -1.886 174.746 176.600 0.054 0.000 1.070 19 E CA -0.737 55.689 56.400 0.043 0.000 0.931 19 E CB 0.279 30.007 29.700 0.046 0.000 0.954 19 E HN 0.229 nan 8.360 nan 0.000 0.439 20 P HA 0.075 nan 4.420 nan 0.000 0.269 20 P C -0.313 177.047 177.300 0.100 0.000 1.215 20 P CA 0.071 63.224 63.100 0.089 0.000 0.780 20 P CB 0.506 32.274 31.700 0.112 0.000 0.898 21 R N 2.106 122.660 120.500 0.091 0.000 2.297 21 R HA 0.333 4.673 4.340 -0.001 0.000 0.308 21 R C -1.285 175.105 176.300 0.150 0.000 1.029 21 R CA -0.419 55.730 56.100 0.082 0.000 0.929 21 R CB 0.149 30.464 30.300 0.025 0.000 1.046 21 R HN 0.437 nan 8.270 nan 0.000 0.461 22 Y N 4.889 125.194 120.300 0.008 0.000 2.429 22 Y HA 0.486 5.036 4.550 -0.001 0.000 0.342 22 Y C -0.923 174.985 175.900 0.014 0.000 1.004 22 Y CA -0.851 57.266 58.100 0.027 0.000 1.075 22 Y CB 1.574 40.110 38.460 0.127 0.000 1.214 22 Y HN 0.557 nan 8.280 nan 0.000 0.455 23 M N 4.349 123.509 119.600 -0.732 0.000 2.531 23 M HA 0.410 4.890 4.480 -0.001 0.000 0.286 23 M C -1.668 174.276 176.300 -0.593 0.000 1.232 23 M CA -0.655 54.328 55.300 -0.529 0.000 0.877 23 M CB 3.038 35.479 32.600 -0.266 0.000 1.726 23 M HN 0.622 nan 8.290 nan 0.000 0.463 24 E N 1.776 121.816 120.200 -0.266 0.000 2.281 24 E HA 0.531 4.881 4.350 -0.001 0.000 0.266 24 E C -1.697 174.900 176.600 -0.006 0.000 0.893 24 E CA -0.560 55.795 56.400 -0.074 0.000 0.798 24 E CB 3.073 32.796 29.700 0.038 0.000 1.245 24 E HN 0.314 nan 8.360 nan 0.000 0.410 25 V N 1.950 121.944 119.914 0.133 0.000 2.483 25 V HA 0.610 4.730 4.120 -0.001 0.000 0.297 25 V C 0.284 176.506 176.094 0.213 0.000 1.027 25 V CA -0.747 61.599 62.300 0.077 0.000 0.855 25 V CB 1.878 33.754 31.823 0.089 0.000 0.995 25 V HN 0.727 nan 8.190 nan 0.000 0.424 26 G N 3.039 111.798 108.800 -0.068 0.000 2.400 26 G HA2 0.694 4.654 3.960 -0.001 0.000 0.333 26 G HA3 0.694 4.654 3.960 -0.001 0.000 0.333 26 G C -1.768 173.185 174.900 0.088 0.000 1.143 26 G CA -0.345 44.643 45.100 -0.187 0.000 0.914 26 G HN 0.460 nan 8.290 nan 0.000 0.480 27 Y N -0.156 120.350 120.300 0.343 0.000 2.492 27 Y HA 0.485 5.034 4.550 -0.001 0.000 0.346 27 Y C -0.256 175.782 175.900 0.230 0.000 0.997 27 Y CA -0.842 57.502 58.100 0.406 0.000 1.025 27 Y CB 2.903 41.552 38.460 0.315 0.000 1.263 27 Y HN 0.352 nan 8.280 nan 0.000 0.454 28 V N 4.174 124.239 119.914 0.252 0.000 2.326 28 V HA 0.341 4.460 4.120 -0.001 0.000 0.281 28 V C -0.424 175.811 176.094 0.235 0.000 1.015 28 V CA -0.655 61.680 62.300 0.059 0.000 0.823 28 V CB 0.447 32.138 31.823 -0.220 0.000 1.009 28 V HN 0.978 nan 8.190 nan 0.000 0.436 29 D N 3.180 123.728 120.400 0.247 0.000 3.935 29 D HA -0.203 4.436 4.640 -0.001 0.000 0.149 29 D C 0.442 176.909 176.300 0.278 0.000 0.932 29 D CA 1.497 55.642 54.000 0.241 0.000 1.083 29 D CB -0.364 40.594 40.800 0.263 0.000 0.549 29 D HN 0.649 nan 8.370 nan 0.000 0.577 30 D N 0.741 121.315 120.400 0.290 0.000 2.491 30 D HA 0.163 4.802 4.640 -0.001 0.000 0.228 30 D C -0.278 176.444 176.300 0.703 0.000 1.183 30 D CA 0.456 54.667 54.000 0.351 0.000 0.827 30 D CB 0.162 40.963 40.800 0.001 0.000 0.989 30 D HN 0.033 nan 8.370 nan 0.000 0.494 31 T N 0.799 115.745 114.554 0.653 0.000 2.786 31 T HA 0.165 4.514 4.350 -0.001 0.000 0.283 31 T C -0.015 174.934 174.700 0.416 0.000 0.992 31 T CA -0.689 61.743 62.100 0.554 0.000 0.954 31 T CB 2.377 71.531 68.868 0.476 0.000 0.934 31 T HN 0.038 nan 8.240 nan 0.000 0.440 32 E N 3.143 123.408 120.200 0.108 0.000 2.257 32 E HA 0.208 4.558 4.350 -0.001 0.000 0.278 32 E C -0.104 176.479 176.600 -0.028 0.000 1.049 32 E CA -0.467 55.705 56.400 -0.379 0.000 0.876 32 E CB 0.300 29.613 29.700 -0.645 0.000 1.035 32 E HN 0.669 nan 8.360 nan 0.000 0.419 33 F N 3.727 123.515 119.950 -0.269 0.000 2.789 33 F HA 0.255 4.781 4.527 -0.001 0.000 0.320 33 F C -0.532 175.142 175.800 -0.210 0.000 1.079 33 F CA -0.285 57.534 58.000 -0.302 0.000 1.205 33 F CB 0.030 38.817 39.000 -0.354 0.000 1.046 33 F HN 0.157 nan 8.300 nan 0.000 0.586 34 V N -0.632 118.808 119.914 -0.789 0.000 3.114 34 V HA 0.772 4.892 4.120 -0.001 0.000 0.308 34 V C -0.916 174.944 176.094 -0.389 0.000 1.168 34 V CA -1.142 60.851 62.300 -0.513 0.000 1.015 34 V CB 2.012 33.535 31.823 -0.500 0.000 1.050 34 V HN 0.485 nan 8.190 nan 0.000 0.433 35 R N 1.659 121.929 120.500 -0.383 0.000 2.664 35 R HA 0.689 5.028 4.340 -0.001 0.000 0.266 35 R C -2.724 173.283 176.300 -0.488 0.000 1.046 35 R CA -0.535 55.333 56.100 -0.386 0.000 0.885 35 R CB 2.437 32.572 30.300 -0.275 0.000 1.254 35 R HN 0.921 nan 8.270 nan 0.000 0.465 36 F N 2.625 122.247 119.950 -0.547 0.000 2.588 36 F HA 0.382 4.909 4.527 -0.001 0.000 0.318 36 F C -1.694 173.949 175.800 -0.262 0.000 1.155 36 F CA -0.667 57.073 58.000 -0.433 0.000 0.967 36 F CB 1.927 40.661 39.000 -0.444 0.000 1.236 36 F HN 0.530 nan 8.300 nan 0.000 0.455 37 D N 2.859 122.718 120.400 -0.900 0.000 2.476 37 D HA 0.193 4.833 4.640 -0.001 0.000 0.251 37 D C 0.525 176.381 176.300 -0.740 0.000 1.291 37 D CA 0.014 53.630 54.000 -0.639 0.000 0.939 37 D CB 1.700 42.284 40.800 -0.361 0.000 1.221 37 D HN 0.438 nan 8.370 nan 0.000 0.567 38 S N 2.209 117.548 115.700 -0.602 0.000 2.528 38 S HA -0.170 4.299 4.470 -0.001 0.000 0.244 38 S C 0.961 175.457 174.600 -0.173 0.000 0.982 38 S CA 0.650 58.667 58.200 -0.305 0.000 0.953 38 S CB -0.007 63.220 63.200 0.044 0.000 0.754 38 S HN 0.362 nan 8.310 nan 0.000 0.529 39 D N 1.647 121.934 120.400 -0.188 0.000 2.325 39 D HA 0.475 5.114 4.640 -0.001 0.000 0.225 39 D C 0.576 176.802 176.300 -0.124 0.000 1.096 39 D CA 0.262 54.191 54.000 -0.119 0.000 0.844 39 D CB 0.341 41.081 40.800 -0.100 0.000 0.925 39 D HN 0.616 nan 8.370 nan 0.000 0.513 40 A N 0.293 123.014 122.820 -0.165 0.000 2.302 40 A HA 0.195 4.514 4.320 -0.001 0.000 0.285 40 A C 1.531 179.064 177.584 -0.086 0.000 1.105 40 A CA -0.408 51.550 52.037 -0.133 0.000 0.816 40 A CB 0.863 19.763 19.000 -0.167 0.000 1.067 40 A HN -0.056 nan 8.150 nan 0.000 0.489 41 E N 0.940 121.103 120.200 -0.062 0.000 2.033 41 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 41 E C 0.501 177.086 176.600 -0.024 0.000 1.011 41 E CA 1.562 57.939 56.400 -0.037 0.000 0.815 41 E CB -0.052 29.629 29.700 -0.032 0.000 0.755 41 E HN 0.772 nan 8.360 nan 0.000 0.451 42 N N 0.646 119.332 118.700 -0.023 0.000 2.816 42 N HA 0.193 4.932 4.740 -0.001 0.000 0.236 42 N C -2.658 172.856 175.510 0.007 0.000 1.076 42 N CA -1.640 51.412 53.050 0.004 0.000 0.902 42 N CB 0.930 39.422 38.487 0.009 0.000 1.149 42 N HN -0.176 nan 8.380 nan 0.000 0.506 43 P HA 0.043 nan 4.420 nan 0.000 0.261 43 P C -0.878 176.565 177.300 0.239 0.000 1.183 43 P CA 0.504 63.599 63.100 -0.010 0.000 0.761 43 P CB 0.487 32.188 31.700 0.002 0.000 0.785 44 R N 2.028 122.678 120.500 0.250 0.000 2.663 44 R HA 0.302 4.641 4.340 -0.001 0.000 0.267 44 R C -1.133 175.441 176.300 0.458 0.000 1.038 44 R CA -0.913 55.424 56.100 0.395 0.000 0.886 44 R CB 1.195 31.610 30.300 0.192 0.000 1.249 44 R HN 0.319 nan 8.270 nan 0.000 0.463 45 Y N 1.862 122.388 120.300 0.377 0.000 2.465 45 Y HA 0.070 4.620 4.550 -0.001 0.000 0.331 45 Y C 0.185 176.214 175.900 0.215 0.000 1.102 45 Y CA 0.940 59.261 58.100 0.368 0.000 1.358 45 Y CB 0.748 39.413 38.460 0.342 0.000 1.213 45 Y HN 0.342 nan 8.280 nan 0.000 0.525 46 E N 6.616 126.859 120.200 0.071 0.000 2.277 46 E HA 0.383 4.732 4.350 -0.001 0.000 0.266 46 E C -2.759 173.731 176.600 -0.183 0.000 0.901 46 E CA -2.482 53.790 56.400 -0.215 0.000 0.782 46 E CB 1.893 31.464 29.700 -0.215 0.000 1.228 46 E HN 0.315 nan 8.360 nan 0.000 0.424 47 P HA 0.226 nan 4.420 nan 0.000 0.282 47 P C -0.250 176.932 177.300 -0.197 0.000 1.249 47 P CA -0.478 62.535 63.100 -0.145 0.000 0.806 47 P CB 1.490 33.062 31.700 -0.213 0.000 0.984 48 R N 0.917 121.298 120.500 -0.198 0.000 2.316 48 R HA 0.375 4.715 4.340 -0.001 0.000 0.201 48 R C 0.703 176.877 176.300 -0.211 0.000 0.888 48 R CA 0.035 56.014 56.100 -0.203 0.000 1.041 48 R CB 0.126 30.297 30.300 -0.215 0.000 1.115 48 R HN 0.532 nan 8.270 nan 0.000 0.559 49 A N 0.862 123.491 122.820 -0.317 0.000 2.337 49 A HA 0.512 4.831 4.320 -0.001 0.000 0.331 49 A C 0.872 178.174 177.584 -0.470 0.000 1.137 49 A CA -0.580 51.196 52.037 -0.435 0.000 0.807 49 A CB 1.858 20.407 19.000 -0.752 0.000 1.250 49 A HN -0.153 nan 8.150 nan 0.000 0.468 50 R N 1.239 121.571 120.500 -0.281 0.000 2.097 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.236 50 R C 2.035 178.289 176.300 -0.075 0.000 1.135 50 R CA 2.489 58.519 56.100 -0.117 0.000 0.934 50 R CB -0.556 29.755 30.300 0.019 0.000 0.846 50 R HN 0.993 nan 8.270 nan 0.000 0.431 51 W N -0.761 120.581 121.300 0.070 0.000 2.424 51 W HA -0.139 4.520 4.660 -0.001 0.000 0.264 51 W C 0.878 177.477 176.519 0.134 0.000 1.229 51 W CA 0.148 57.544 57.345 0.085 0.000 1.208 51 W CB -0.778 28.721 29.460 0.064 0.000 1.127 51 W HN -0.046 nan 8.180 nan 0.000 0.588 52 M N 2.222 121.694 119.600 -0.212 0.000 2.686 52 M HA -0.085 4.395 4.480 -0.001 0.000 0.246 52 M C 1.978 178.426 176.300 0.246 0.000 1.096 52 M CA 1.021 56.331 55.300 0.018 0.000 1.076 52 M CB -1.161 31.401 32.600 -0.063 0.000 1.504 52 M HN 0.341 nan 8.290 nan 0.000 0.524 53 E N -0.441 119.861 120.200 0.171 0.000 2.347 53 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 53 E C 1.083 177.809 176.600 0.210 0.000 1.008 53 E CA 0.632 57.142 56.400 0.182 0.000 0.852 53 E CB -0.291 29.469 29.700 0.099 0.000 0.783 53 E HN 0.556 nan 8.360 nan 0.000 0.505 54 Q N 0.590 120.516 119.800 0.210 0.000 2.515 54 Q HA 0.033 4.372 4.340 -0.001 0.000 0.212 54 Q C -0.191 175.901 176.000 0.154 0.000 0.970 54 Q CA 0.367 56.277 55.803 0.178 0.000 0.941 54 Q CB 0.261 29.111 28.738 0.188 0.000 0.998 54 Q HN 0.206 nan 8.270 nan 0.000 0.518 55 E N 0.502 120.798 120.200 0.160 0.000 2.197 55 E HA 0.290 4.640 4.350 -0.001 0.000 0.281 55 E C 0.075 176.797 176.600 0.203 0.000 0.995 55 E CA -0.223 56.205 56.400 0.045 0.000 0.808 55 E CB 1.426 30.881 29.700 -0.408 0.000 1.093 55 E HN 0.207 nan 8.360 nan 0.000 0.394 56 G N 2.690 111.593 108.800 0.171 0.000 2.651 56 G HA2 0.146 4.105 3.960 -0.001 0.000 0.260 56 G HA3 0.146 4.105 3.960 -0.001 0.000 0.260 56 G C -1.608 173.477 174.900 0.307 0.000 1.216 56 G CA -0.931 44.299 45.100 0.218 0.000 0.913 56 G HN 0.292 nan 8.290 nan 0.000 0.535 57 P HA -0.115 nan 4.420 nan 0.000 0.218 57 P C 1.843 179.299 177.300 0.259 0.000 1.148 57 P CA 1.461 64.751 63.100 0.316 0.000 0.822 57 P CB 0.200 32.019 31.700 0.197 0.000 0.784 58 E N -0.847 119.460 120.200 0.178 0.000 2.150 58 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 58 E C 1.993 178.637 176.600 0.073 0.000 0.985 58 E CA 1.231 57.701 56.400 0.117 0.000 0.814 58 E CB -1.561 28.199 29.700 0.101 0.000 0.752 58 E HN 0.329 nan 8.360 nan 0.000 0.466 59 Y N 1.029 121.281 120.300 -0.079 0.000 2.070 59 Y HA -0.233 4.316 4.550 -0.001 0.000 0.280 59 Y C 2.035 177.714 175.900 -0.368 0.000 1.148 59 Y CA 2.231 60.159 58.100 -0.286 0.000 1.125 59 Y CB -0.753 37.403 38.460 -0.505 0.000 0.975 59 Y HN -0.025 nan 8.280 nan 0.000 0.492 60 W N 0.448 121.829 121.300 0.134 0.000 2.350 60 W HA -0.156 4.503 4.660 -0.001 0.000 0.289 60 W C 2.399 178.877 176.519 -0.069 0.000 1.215 60 W CA 1.213 58.575 57.345 0.028 0.000 1.236 60 W CB -0.397 29.156 29.460 0.156 0.000 1.130 60 W HN 0.160 nan 8.180 nan 0.000 0.541 61 E N 0.918 121.187 120.200 0.116 0.000 2.046 61 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 61 E C 2.163 178.720 176.600 -0.072 0.000 0.982 61 E CA 1.433 57.863 56.400 0.050 0.000 0.800 61 E CB -0.311 29.426 29.700 0.061 0.000 0.756 61 E HN 0.170 nan 8.360 nan 0.000 0.449 62 R N 0.100 120.504 120.500 -0.159 0.000 2.075 62 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 62 R C 1.885 177.962 176.300 -0.373 0.000 1.126 62 R CA 1.456 57.420 56.100 -0.227 0.000 0.963 62 R CB -0.050 30.118 30.300 -0.219 0.000 0.858 62 R HN 0.076 nan 8.270 nan 0.000 0.435 63 E N -0.111 119.728 120.200 -0.602 0.000 2.106 63 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 63 E C 1.952 178.174 176.600 -0.630 0.000 0.984 63 E CA 1.568 57.430 56.400 -0.897 0.000 0.806 63 E CB -0.369 28.427 29.700 -1.507 0.000 0.750 63 E HN 0.341 nan 8.360 nan 0.000 0.458 64 T N 1.857 116.246 114.554 -0.276 0.000 2.708 64 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 64 T C 1.786 176.386 174.700 -0.166 0.000 1.037 64 T CA 1.133 63.187 62.100 -0.076 0.000 1.146 64 T CB -0.031 68.903 68.868 0.110 0.000 0.865 64 T HN 0.064 nan 8.240 nan 0.000 0.435 65 Q N 1.088 120.805 119.800 -0.138 0.000 2.030 65 Q HA -0.088 4.251 4.340 -0.001 0.000 0.204 65 Q C 2.292 178.199 176.000 -0.156 0.000 0.986 65 Q CA 1.559 57.293 55.803 -0.114 0.000 0.843 65 Q CB -0.544 28.141 28.738 -0.088 0.000 0.904 65 Q HN 0.511 nan 8.270 nan 0.000 0.420 66 K N 0.466 120.741 120.400 -0.209 0.000 2.044 66 K HA -0.157 4.163 4.320 -0.001 0.000 0.210 66 K C 2.008 178.495 176.600 -0.189 0.000 1.049 66 K CA 1.513 57.677 56.287 -0.205 0.000 0.927 66 K CB -0.222 32.117 32.500 -0.269 0.000 0.713 66 K HN 0.153 nan 8.250 nan 0.000 0.443 67 A N 1.179 123.841 122.820 -0.263 0.000 1.908 67 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 67 A C 1.950 179.394 177.584 -0.234 0.000 1.181 67 A CA 1.900 53.770 52.037 -0.277 0.000 0.627 67 A CB -0.448 18.135 19.000 -0.695 0.000 0.818 67 A HN 0.367 nan 8.150 nan 0.000 0.445 68 K N -0.940 119.314 120.400 -0.242 0.000 2.097 68 K HA -0.083 4.237 4.320 -0.001 0.000 0.205 68 K C 2.115 178.683 176.600 -0.054 0.000 1.050 68 K CA 0.968 57.219 56.287 -0.060 0.000 0.938 68 K CB -0.375 32.122 32.500 -0.005 0.000 0.718 68 K HN 0.485 nan 8.250 nan 0.000 0.442 69 G N 1.527 110.278 108.800 -0.081 0.000 2.402 69 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 69 G C 1.311 176.153 174.900 -0.098 0.000 1.162 69 G CA 0.578 45.630 45.100 -0.080 0.000 0.777 69 G HN 0.187 nan 8.290 nan 0.000 0.539 70 N N 0.696 119.347 118.700 -0.080 0.000 2.069 70 N HA -0.128 4.612 4.740 -0.001 0.000 0.191 70 N C 2.058 177.432 175.510 -0.227 0.000 1.031 70 N CA 1.411 54.437 53.050 -0.039 0.000 0.852 70 N CB -0.468 38.127 38.487 0.179 0.000 1.018 70 N HN 0.640 nan 8.380 nan 0.000 0.423 71 E N 0.482 120.406 120.200 -0.460 0.000 2.097 71 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 71 E C 1.489 177.959 176.600 -0.218 0.000 1.000 71 E CA 1.081 57.099 56.400 -0.637 0.000 0.804 71 E CB 0.149 29.782 29.700 -0.113 0.000 0.740 71 E HN 0.238 nan 8.360 nan 0.000 0.454 72 Q N 0.322 120.050 119.800 -0.121 0.000 2.046 72 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 72 Q C 2.323 178.266 176.000 -0.095 0.000 0.975 72 Q CA 1.486 57.245 55.803 -0.073 0.000 0.836 72 Q CB -0.760 27.945 28.738 -0.056 0.000 0.896 72 Q HN 0.245 nan 8.270 nan 0.000 0.428 73 S N -0.095 115.514 115.700 -0.151 0.000 2.374 73 S HA -0.146 4.324 4.470 -0.001 0.000 0.227 73 S C 1.793 176.223 174.600 -0.283 0.000 1.037 73 S CA 1.064 59.124 58.200 -0.234 0.000 1.024 73 S CB -0.225 62.778 63.200 -0.329 0.000 0.861 73 S HN 0.289 nan 8.310 nan 0.000 0.456 74 F N 1.578 121.450 119.950 -0.129 0.000 2.259 74 F HA 0.205 4.731 4.527 -0.001 0.000 0.298 74 F C 2.574 178.345 175.800 -0.049 0.000 1.088 74 F CA 1.116 59.075 58.000 -0.068 0.000 1.358 74 F CB -0.445 38.501 39.000 -0.089 0.000 1.040 74 F HN 0.175 nan 8.300 nan 0.000 0.505 75 R N 0.309 120.857 120.500 0.080 0.000 2.096 75 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 75 R C 2.014 178.318 176.300 0.006 0.000 1.127 75 R CA 1.522 57.652 56.100 0.051 0.000 0.968 75 R CB -0.457 29.858 30.300 0.023 0.000 0.861 75 R HN 0.175 nan 8.270 nan 0.000 0.440 76 V N 1.458 121.349 119.914 -0.038 0.000 2.307 76 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 76 V C 1.718 177.750 176.094 -0.105 0.000 1.045 76 V CA 1.992 64.248 62.300 -0.073 0.000 1.024 76 V CB -0.463 31.305 31.823 -0.092 0.000 0.651 76 V HN 0.368 nan 8.190 nan 0.000 0.449 77 D N 0.339 120.674 120.400 -0.108 0.000 2.116 77 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 77 D C 2.129 178.343 176.300 -0.144 0.000 0.998 77 D CA 1.414 55.330 54.000 -0.141 0.000 0.836 77 D CB -0.361 40.392 40.800 -0.079 0.000 0.951 77 D HN 0.332 nan 8.370 nan 0.000 0.449 78 L N 0.260 121.467 121.223 -0.026 0.000 2.127 78 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 78 L C 2.522 179.352 176.870 -0.067 0.000 1.089 78 L CA 0.890 55.730 54.840 0.001 0.000 0.757 78 L CB -0.218 41.907 42.059 0.108 0.000 0.899 78 L HN -0.031 nan 8.230 nan 0.000 0.434 79 R N -0.092 120.360 120.500 -0.080 0.000 2.066 79 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 79 R C 2.158 178.348 176.300 -0.184 0.000 1.131 79 R CA 2.146 58.189 56.100 -0.095 0.000 0.955 79 R CB -0.867 29.388 30.300 -0.075 0.000 0.851 79 R HN 0.196 nan 8.270 nan 0.000 0.432 80 T N 1.404 115.788 114.554 -0.283 0.000 2.708 80 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 80 T C 1.801 176.109 174.700 -0.653 0.000 1.037 80 T CA 1.575 63.371 62.100 -0.506 0.000 1.146 80 T CB -0.308 68.174 68.868 -0.644 0.000 0.865 80 T HN 0.138 nan 8.240 nan 0.000 0.435 81 L N 0.514 121.410 121.223 -0.545 0.000 2.129 81 L HA -0.099 4.241 4.340 -0.001 0.000 0.212 81 L C 2.488 179.281 176.870 -0.128 0.000 1.087 81 L CA 1.035 55.625 54.840 -0.418 0.000 0.757 81 L CB -0.638 40.976 42.059 -0.741 0.000 0.896 81 L HN 0.282 nan 8.230 nan 0.000 0.434 82 L N -0.825 120.310 121.223 -0.147 0.000 2.083 82 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 82 L C 2.562 179.434 176.870 0.004 0.000 1.083 82 L CA 1.395 56.206 54.840 -0.048 0.000 0.752 82 L CB -0.972 41.057 42.059 -0.051 0.000 0.899 82 L HN 0.342 nan 8.230 nan 0.000 0.433 83 G N -1.447 107.315 108.800 -0.063 0.000 2.395 83 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.214 83 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.214 83 G C 1.322 176.269 174.900 0.078 0.000 1.177 83 G CA 0.100 45.194 45.100 -0.010 0.000 0.794 83 G HN 0.144 nan 8.290 nan 0.000 0.532 84 Y N 0.293 120.522 120.300 -0.120 0.000 2.139 84 Y HA -0.133 4.417 4.550 -0.001 0.000 0.282 84 Y C 2.297 178.020 175.900 -0.295 0.000 1.179 84 Y CA 0.510 58.457 58.100 -0.255 0.000 1.161 84 Y CB -0.891 37.335 38.460 -0.390 0.000 0.970 84 Y HN 0.326 nan 8.280 nan 0.000 0.511 85 Y N -0.560 119.822 120.300 0.137 0.000 2.457 85 Y HA 0.113 4.663 4.550 -0.001 0.000 0.263 85 Y C 0.914 176.856 175.900 0.071 0.000 1.164 85 Y CA -0.049 58.115 58.100 0.106 0.000 1.274 85 Y CB -0.403 38.144 38.460 0.144 0.000 1.097 85 Y HN 0.107 nan 8.280 nan 0.000 0.523 86 N N 1.682 120.480 118.700 0.163 0.000 2.696 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.256 86 N C -1.032 174.548 175.510 0.117 0.000 1.031 86 N CA 0.568 53.683 53.050 0.109 0.000 0.730 86 N CB -0.833 37.707 38.487 0.087 0.000 0.894 86 N HN 0.506 nan 8.380 nan 0.000 0.544 87 Q N -0.416 119.450 119.800 0.111 0.000 2.359 87 Q HA 0.504 4.844 4.340 -0.001 0.000 0.275 87 Q C -0.046 176.006 176.000 0.086 0.000 1.082 87 Q CA -0.869 54.995 55.803 0.103 0.000 0.849 87 Q CB 1.554 30.342 28.738 0.083 0.000 1.377 87 Q HN 0.372 nan 8.270 nan 0.000 0.452 88 S N 0.085 115.850 115.700 0.108 0.000 2.579 88 S HA 0.052 4.521 4.470 -0.001 0.000 0.275 88 S C 0.471 175.138 174.600 0.112 0.000 1.345 88 S CA -0.083 58.174 58.200 0.096 0.000 1.031 88 S CB 0.527 63.781 63.200 0.090 0.000 0.892 88 S HN 0.563 nan 8.310 nan 0.000 0.529 89 K N 2.505 122.953 120.400 0.080 0.000 2.444 89 K HA 0.103 4.422 4.320 -0.001 0.000 0.193 89 K C 1.638 178.289 176.600 0.084 0.000 1.024 89 K CA 0.534 56.869 56.287 0.080 0.000 1.077 89 K CB -0.109 32.421 32.500 0.050 0.000 0.833 89 K HN 0.770 nan 8.250 nan 0.000 0.517 90 G N 0.721 109.569 108.800 0.079 0.000 2.838 90 G HA2 0.031 3.991 3.960 -0.001 0.000 0.210 90 G HA3 0.031 3.991 3.960 -0.001 0.000 0.210 90 G C 0.566 175.496 174.900 0.050 0.000 1.153 90 G CA -0.103 45.031 45.100 0.057 0.000 0.778 90 G HN 0.256 nan 8.290 nan 0.000 0.539 91 G N -0.161 108.688 108.800 0.081 0.000 2.451 91 G HA2 0.422 4.381 3.960 -0.001 0.000 0.303 91 G HA3 0.422 4.381 3.960 -0.001 0.000 0.303 91 G C -0.388 174.458 174.900 -0.090 0.000 1.166 91 G CA -0.119 44.975 45.100 -0.011 0.000 0.884 91 G HN 0.147 nan 8.290 nan 0.000 0.514 92 S N -0.222 115.323 115.700 -0.259 0.000 2.554 92 S HA 0.538 5.007 4.470 -0.001 0.000 0.278 92 S C -0.571 173.688 174.600 -0.569 0.000 1.242 92 S CA -0.672 57.387 58.200 -0.235 0.000 1.051 92 S CB 0.240 63.355 63.200 -0.143 0.000 0.986 92 S HN 0.564 nan 8.310 nan 0.000 0.502 93 H N 1.458 120.535 119.070 0.012 0.000 2.961 93 H HA 0.418 4.973 4.556 -0.001 0.000 0.371 93 H C -0.914 174.433 175.328 0.032 0.000 1.190 93 H CA -0.591 55.446 56.048 -0.020 0.000 1.138 93 H CB 1.924 31.745 29.762 0.100 0.000 1.816 93 H HN 0.523 nan 8.280 nan 0.000 0.551 94 T N 2.818 117.423 114.554 0.085 0.000 2.848 94 T HA 0.506 4.855 4.350 -0.001 0.000 0.285 94 T C 0.391 175.218 174.700 0.210 0.000 0.995 94 T CA -0.601 61.565 62.100 0.111 0.000 0.970 94 T CB 1.225 70.110 68.868 0.029 0.000 0.976 94 T HN 0.297 nan 8.240 nan 0.000 0.441 95 I N 2.675 123.388 120.570 0.238 0.000 2.433 95 I HA 0.430 4.600 4.170 -0.001 0.000 0.292 95 I C -0.188 176.020 176.117 0.152 0.000 1.001 95 I CA -0.744 60.726 61.300 0.282 0.000 1.119 95 I CB 1.971 40.181 38.000 0.350 0.000 1.289 95 I HN 0.440 nan 8.210 nan 0.000 0.438 96 Q N 4.564 124.461 119.800 0.161 0.000 2.372 96 Q HA 0.735 5.074 4.340 -0.001 0.000 0.273 96 Q C -1.579 174.448 176.000 0.045 0.000 1.078 96 Q CA -0.709 55.144 55.803 0.083 0.000 0.806 96 Q CB 3.559 32.363 28.738 0.110 0.000 1.332 96 Q HN 0.386 nan 8.270 nan 0.000 0.435 97 V N 2.555 122.436 119.914 -0.055 0.000 2.808 97 V HA 0.514 4.633 4.120 -0.001 0.000 0.308 97 V C -1.385 174.651 176.094 -0.098 0.000 1.099 97 V CA -0.777 61.427 62.300 -0.159 0.000 0.920 97 V CB 2.036 33.617 31.823 -0.403 0.000 1.014 97 V HN 0.666 nan 8.190 nan 0.000 0.425 98 I N 3.519 124.049 120.570 -0.066 0.000 2.418 98 I HA 0.769 4.939 4.170 -0.001 0.000 0.287 98 I C -0.280 175.886 176.117 0.082 0.000 1.008 98 I CA 0.359 61.579 61.300 -0.134 0.000 1.104 98 I CB 1.844 39.693 38.000 -0.251 0.000 1.264 98 I HN 0.601 nan 8.210 nan 0.000 0.438 99 S N 4.617 120.390 115.700 0.121 0.000 2.526 99 S HA 1.003 5.472 4.470 -0.001 0.000 0.293 99 S C -0.258 174.464 174.600 0.203 0.000 1.092 99 S CA -0.396 57.929 58.200 0.209 0.000 0.980 99 S CB 1.756 65.067 63.200 0.184 0.000 1.048 99 S HN 1.060 nan 8.310 nan 0.000 0.483 100 G N 0.133 108.866 108.800 -0.111 0.000 2.495 100 G HA2 0.607 4.567 3.960 -0.001 0.000 0.294 100 G HA3 0.607 4.567 3.960 -0.001 0.000 0.294 100 G C -1.276 173.224 174.900 -0.666 0.000 1.397 100 G CA -0.154 44.791 45.100 -0.258 0.000 0.790 100 G HN 1.333 nan 8.290 nan 0.000 0.486 101 c N -1.414 116.988 118.600 -0.329 0.000 3.170 101 c HA 0.925 5.494 4.570 -0.001 0.000 0.319 101 c C -0.873 173.197 174.090 -0.033 0.000 1.260 101 c CA -1.076 55.114 56.329 -0.231 0.000 1.374 101 c CB 1.214 43.648 42.510 -0.126 0.000 1.739 101 c HN 0.959 nan 8.230 nan 0.000 0.479 102 E N 0.632 120.846 120.200 0.024 0.000 2.266 102 E HA 0.708 5.057 4.350 -0.001 0.000 0.268 102 E C -0.756 175.875 176.600 0.053 0.000 0.879 102 E CA -0.737 55.713 56.400 0.082 0.000 0.762 102 E CB 2.539 32.316 29.700 0.128 0.000 1.199 102 E HN 0.929 nan 8.360 nan 0.000 0.422 103 V N -0.936 119.014 119.914 0.060 0.000 2.864 103 V HA 0.866 4.985 4.120 -0.001 0.000 0.314 103 V C 0.443 176.553 176.094 0.027 0.000 1.073 103 V CA -0.743 61.581 62.300 0.040 0.000 0.956 103 V CB 1.504 33.355 31.823 0.047 0.000 1.023 103 V HN 0.715 nan 8.190 nan 0.000 0.435 104 G N 1.174 109.981 108.800 0.010 0.000 2.588 104 G HA2 0.370 4.329 3.960 -0.001 0.000 0.278 104 G HA3 0.370 4.329 3.960 -0.001 0.000 0.278 104 G C 1.045 175.945 174.900 0.001 0.000 1.307 104 G CA 0.116 45.210 45.100 -0.009 0.000 1.016 104 G HN 1.608 nan 8.290 nan 0.000 0.503 105 S N -0.858 114.832 115.700 -0.016 0.000 2.474 105 S HA -0.128 4.342 4.470 -0.001 0.000 0.235 105 S C 1.446 176.062 174.600 0.027 0.000 0.997 105 S CA 1.562 59.768 58.200 0.011 0.000 0.949 105 S CB -0.142 63.052 63.200 -0.010 0.000 0.766 105 S HN 0.655 nan 8.310 nan 0.000 0.517 106 D N 0.426 120.833 120.400 0.010 0.000 2.349 106 D HA 0.233 4.873 4.640 -0.001 0.000 0.215 106 D C 1.453 177.755 176.300 0.005 0.000 1.016 106 D CA 0.653 54.656 54.000 0.005 0.000 0.870 106 D CB -0.744 40.053 40.800 -0.004 0.000 0.917 106 D HN 0.584 nan 8.370 nan 0.000 0.524 107 G N 0.163 108.972 108.800 0.016 0.000 2.175 107 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 107 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 107 G C 0.166 175.064 174.900 -0.003 0.000 0.982 107 G CA -0.149 44.956 45.100 0.009 0.000 0.641 107 G HN 0.432 nan 8.290 nan 0.000 0.527 108 R N -0.461 120.037 120.500 -0.003 0.000 2.457 108 R HA 0.579 4.919 4.340 -0.001 0.000 0.284 108 R C 0.238 176.536 176.300 -0.004 0.000 1.024 108 R CA -0.966 55.129 56.100 -0.009 0.000 1.025 108 R CB 1.378 31.672 30.300 -0.011 0.000 1.063 108 R HN 0.234 nan 8.270 nan 0.000 0.493 109 L N 2.794 124.011 121.223 -0.010 0.000 2.513 109 L HA -0.035 4.305 4.340 -0.001 0.000 0.272 109 L C 0.537 177.409 176.870 0.002 0.000 1.187 109 L CA 0.793 55.629 54.840 -0.007 0.000 0.895 109 L CB 0.248 42.296 42.059 -0.018 0.000 1.147 109 L HN 0.675 nan 8.230 nan 0.000 0.483 110 L N 4.832 126.064 121.223 0.014 0.000 2.269 110 L HA 0.278 4.617 4.340 -0.001 0.000 0.200 110 L C 0.571 177.463 176.870 0.037 0.000 1.069 110 L CA 0.267 55.120 54.840 0.023 0.000 0.804 110 L CB -0.025 42.051 42.059 0.028 0.000 0.987 110 L HN 0.815 nan 8.230 nan 0.000 0.468 111 R N -1.385 119.147 120.500 0.052 0.000 2.687 111 R HA 0.563 4.902 4.340 -0.001 0.000 0.265 111 R C -1.146 175.184 176.300 0.051 0.000 1.048 111 R CA -0.637 55.510 56.100 0.079 0.000 0.884 111 R CB 0.731 31.114 30.300 0.138 0.000 1.258 111 R HN -0.088 nan 8.270 nan 0.000 0.469 112 G N 1.016 109.831 108.800 0.025 0.000 2.569 112 G HA2 0.784 4.744 3.960 -0.001 0.000 0.300 112 G HA3 0.784 4.744 3.960 -0.001 0.000 0.300 112 G C -1.724 173.161 174.900 -0.024 0.000 1.269 112 G CA -0.878 44.133 45.100 -0.149 0.000 0.959 112 G HN 0.694 nan 8.290 nan 0.000 0.478 113 Y N -2.225 118.133 120.300 0.096 0.000 2.641 113 Y HA 0.772 5.321 4.550 -0.001 0.000 0.333 113 Y C -0.951 175.035 175.900 0.143 0.000 1.174 113 Y CA -1.478 56.679 58.100 0.096 0.000 1.057 113 Y CB 1.635 40.142 38.460 0.079 0.000 1.322 113 Y HN 0.670 nan 8.280 nan 0.000 0.457 114 Q N 1.702 121.733 119.800 0.385 0.000 2.331 114 Q HA 0.482 4.821 4.340 -0.001 0.000 0.249 114 Q C -2.184 174.094 176.000 0.465 0.000 0.913 114 Q CA -0.464 55.571 55.803 0.386 0.000 0.874 114 Q CB 2.028 30.998 28.738 0.386 0.000 1.384 114 Q HN 0.875 nan 8.270 nan 0.000 0.427 115 Q N 2.308 122.344 119.800 0.394 0.000 2.323 115 Q HA 0.484 4.824 4.340 -0.001 0.000 0.271 115 Q C -1.646 174.606 176.000 0.421 0.000 1.048 115 Q CA -0.565 55.499 55.803 0.435 0.000 0.792 115 Q CB 2.157 31.061 28.738 0.277 0.000 1.280 115 Q HN 0.495 nan 8.270 nan 0.000 0.441 116 Y N 0.335 120.849 120.300 0.357 0.000 2.496 116 Y HA 0.826 5.376 4.550 -0.001 0.000 0.331 116 Y C -0.112 175.990 175.900 0.337 0.000 1.140 116 Y CA -0.955 57.357 58.100 0.354 0.000 1.166 116 Y CB 1.971 40.682 38.460 0.418 0.000 1.249 116 Y HN 0.653 nan 8.280 nan 0.000 0.479 117 A N 1.550 124.639 122.820 0.448 0.000 2.488 117 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 117 A C -2.471 175.331 177.584 0.363 0.000 1.044 117 A CA -0.617 51.642 52.037 0.369 0.000 0.693 117 A CB 0.996 20.142 19.000 0.243 0.000 1.272 117 A HN 0.587 nan 8.150 nan 0.000 0.402 118 Y N 1.741 122.156 120.300 0.192 0.000 2.341 118 Y HA 0.441 4.991 4.550 -0.001 0.000 0.338 118 Y C -0.010 175.935 175.900 0.075 0.000 0.965 118 Y CA -1.007 57.151 58.100 0.098 0.000 1.108 118 Y CB 1.090 39.584 38.460 0.058 0.000 1.180 118 Y HN 0.880 nan 8.280 nan 0.000 0.458 119 D N 4.714 124.920 120.400 -0.323 0.000 2.686 119 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 119 D C 1.181 177.410 176.300 -0.117 0.000 1.160 119 D CA 1.891 55.708 54.000 -0.306 0.000 0.645 119 D CB -1.046 39.447 40.800 -0.512 0.000 1.039 119 D HN 1.238 nan 8.370 nan 0.000 0.423 120 G N -1.984 106.806 108.800 -0.017 0.000 2.176 120 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.253 120 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.253 120 G C 0.486 175.421 174.900 0.058 0.000 0.979 120 G CA 0.439 45.552 45.100 0.021 0.000 0.641 120 G HN 0.606 nan 8.290 nan 0.000 0.530 121 C N 0.864 120.217 119.300 0.088 0.000 2.614 121 C HA 0.633 5.092 4.460 -0.001 0.000 0.320 121 C C 0.095 175.212 174.990 0.211 0.000 1.200 121 C CA -1.095 58.000 59.018 0.127 0.000 1.700 121 C CB 1.523 29.326 27.740 0.105 0.000 2.275 121 C HN 0.459 nan 8.230 nan 0.000 0.492 122 D N 0.666 121.181 120.400 0.191 0.000 2.525 122 D HA 0.055 4.695 4.640 -0.001 0.000 0.235 122 D C -0.088 176.394 176.300 0.303 0.000 1.137 122 D CA 0.638 54.775 54.000 0.228 0.000 0.868 122 D CB 0.423 41.317 40.800 0.157 0.000 1.180 122 D HN 0.663 nan 8.370 nan 0.000 0.465 123 Y N 2.342 122.775 120.300 0.221 0.000 2.891 123 Y HA 0.409 4.959 4.550 -0.001 0.000 0.228 123 Y C 0.143 176.123 175.900 0.134 0.000 1.000 123 Y CA -0.021 58.202 58.100 0.206 0.000 1.491 123 Y CB 0.593 39.212 38.460 0.265 0.000 1.394 123 Y HN 0.427 nan 8.280 nan 0.000 0.477 124 I N 0.540 121.288 120.570 0.296 0.000 2.913 124 I HA 0.680 4.850 4.170 -0.001 0.000 0.302 124 I C -1.875 174.498 176.117 0.428 0.000 1.246 124 I CA -0.981 60.434 61.300 0.192 0.000 1.010 124 I CB 2.124 40.129 38.000 0.008 0.000 1.259 124 I HN 0.214 nan 8.210 nan 0.000 0.434 125 A N 5.688 128.769 122.820 0.434 0.000 2.549 125 A HA 0.657 4.976 4.320 -0.001 0.000 0.297 125 A C -1.951 175.888 177.584 0.424 0.000 1.061 125 A CA -0.522 51.794 52.037 0.465 0.000 0.690 125 A CB 1.648 20.829 19.000 0.301 0.000 1.287 125 A HN 0.647 nan 8.150 nan 0.000 0.402 126 L N 2.000 123.396 121.223 0.287 0.000 2.331 126 L HA 0.323 4.663 4.340 -0.001 0.000 0.278 126 L C 0.107 176.964 176.870 -0.022 0.000 1.106 126 L CA -0.110 54.657 54.840 -0.121 0.000 0.824 126 L CB 0.259 42.129 42.059 -0.315 0.000 1.142 126 L HN 0.710 nan 8.230 nan 0.000 0.443 127 N N 3.345 122.002 118.700 -0.072 0.000 2.399 127 N HA 0.029 4.768 4.740 -0.001 0.000 0.250 127 N C 0.735 176.235 175.510 -0.015 0.000 1.272 127 N CA -0.196 52.847 53.050 -0.012 0.000 0.928 127 N CB 0.581 39.059 38.487 -0.015 0.000 1.158 127 N HN 0.644 nan 8.380 nan 0.000 0.463 128 E N 0.267 120.477 120.200 0.016 0.000 2.171 128 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 128 E C 0.830 177.430 176.600 0.000 0.000 0.997 128 E CA 1.166 57.581 56.400 0.026 0.000 0.810 128 E CB -0.019 29.700 29.700 0.031 0.000 0.738 128 E HN 0.580 nan 8.360 nan 0.000 0.467 129 D N 0.847 121.236 120.400 -0.018 0.000 2.309 129 D HA -0.207 4.432 4.640 -0.001 0.000 0.212 129 D C 1.222 177.491 176.300 -0.053 0.000 0.968 129 D CA 0.627 54.610 54.000 -0.028 0.000 0.882 129 D CB -0.298 40.485 40.800 -0.028 0.000 0.918 129 D HN 0.286 nan 8.370 nan 0.000 0.503 130 L N -1.807 119.364 121.223 -0.086 0.000 4.625 130 L HA -0.302 4.037 4.340 -0.001 0.000 0.428 130 L C 1.425 178.194 176.870 -0.169 0.000 1.129 130 L CA 1.116 55.877 54.840 -0.133 0.000 0.978 130 L CB -1.600 40.416 42.059 -0.073 0.000 2.043 130 L HN 0.151 nan 8.230 nan 0.000 0.847 131 K N -0.459 119.851 120.400 -0.150 0.000 2.287 131 K HA 0.141 4.460 4.320 -0.001 0.000 0.199 131 K C 1.006 177.510 176.600 -0.160 0.000 1.061 131 K CA 1.296 57.513 56.287 -0.117 0.000 0.976 131 K CB 0.615 33.086 32.500 -0.049 0.000 0.898 131 K HN 0.537 nan 8.250 nan 0.000 0.492 132 T N -2.009 112.428 114.554 -0.195 0.000 2.916 132 T HA 0.495 4.845 4.350 -0.001 0.000 0.292 132 T C -1.176 173.366 174.700 -0.264 0.000 1.064 132 T CA -0.972 61.038 62.100 -0.150 0.000 1.011 132 T CB 1.144 70.023 68.868 0.018 0.000 1.152 132 T HN 0.062 nan 8.240 nan 0.000 0.510 133 W N 0.168 121.534 121.300 0.110 0.000 2.578 133 W HA 0.657 5.317 4.660 -0.001 0.000 0.353 133 W C 0.274 176.829 176.519 0.059 0.000 1.088 133 W CA -0.690 56.725 57.345 0.118 0.000 1.235 133 W CB 1.595 31.152 29.460 0.161 0.000 1.362 133 W HN 0.757 nan 8.180 nan 0.000 0.592 134 T N 1.245 115.973 114.554 0.290 0.000 2.841 134 T HA 0.704 5.053 4.350 -0.001 0.000 0.285 134 T C -0.887 173.868 174.700 0.091 0.000 0.991 134 T CA -0.498 61.689 62.100 0.145 0.000 0.966 134 T CB 0.333 69.265 68.868 0.106 0.000 0.962 134 T HN 0.555 nan 8.240 nan 0.000 0.438 135 A N 3.199 126.011 122.820 -0.013 0.000 2.305 135 A HA 0.776 5.095 4.320 -0.001 0.000 0.322 135 A C 1.314 178.835 177.584 -0.105 0.000 1.187 135 A CA -0.120 51.839 52.037 -0.130 0.000 0.825 135 A CB 0.740 19.586 19.000 -0.257 0.000 1.164 135 A HN 1.094 nan 8.150 nan 0.000 0.498 136 A N 2.051 124.803 122.820 -0.112 0.000 1.929 136 A HA 0.246 4.565 4.320 -0.001 0.000 0.216 136 A C 0.758 178.308 177.584 -0.057 0.000 1.176 136 A CA 1.864 53.877 52.037 -0.041 0.000 0.628 136 A CB -0.383 18.632 19.000 0.025 0.000 0.816 136 A HN 0.933 nan 8.150 nan 0.000 0.444 137 D N -3.963 116.361 120.400 -0.128 0.000 2.732 137 D HA 0.422 5.061 4.640 -0.001 0.000 0.292 137 D C 0.620 176.794 176.300 -0.210 0.000 1.135 137 D CA -0.703 53.235 54.000 -0.104 0.000 1.071 137 D CB 0.070 40.875 40.800 0.008 0.000 1.457 137 D HN -0.058 nan 8.370 nan 0.000 0.547 138 M N -0.157 119.330 119.600 -0.188 0.000 2.296 138 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 138 M C 1.892 177.957 176.300 -0.393 0.000 1.064 138 M CA 1.543 56.690 55.300 -0.255 0.000 1.109 138 M CB -0.368 32.119 32.600 -0.189 0.000 1.396 138 M HN 0.619 nan 8.290 nan 0.000 0.430 139 A N 0.626 123.183 122.820 -0.438 0.000 1.858 139 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 139 A C 2.341 179.542 177.584 -0.639 0.000 1.190 139 A CA 1.908 53.580 52.037 -0.608 0.000 0.617 139 A CB -0.955 17.597 19.000 -0.746 0.000 0.827 139 A HN 0.481 nan 8.150 nan 0.000 0.443 140 A N -0.960 121.405 122.820 -0.757 0.000 2.070 140 A HA 0.013 4.333 4.320 -0.001 0.000 0.220 140 A C 2.044 179.212 177.584 -0.693 0.000 1.159 140 A CA 1.589 53.003 52.037 -1.038 0.000 0.656 140 A CB -0.507 17.732 19.000 -1.267 0.000 0.800 140 A HN 0.592 nan 8.150 nan 0.000 0.453 141 L N -0.081 120.790 121.223 -0.587 0.000 2.093 141 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 141 L C 2.160 178.587 176.870 -0.739 0.000 1.085 141 L CA 1.546 56.025 54.840 -0.602 0.000 0.755 141 L CB -0.403 41.355 42.059 -0.501 0.000 0.904 141 L HN 0.442 nan 8.230 nan 0.000 0.435 142 I N -1.090 119.082 120.570 -0.663 0.000 2.208 142 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 142 I C 2.179 177.978 176.117 -0.531 0.000 1.097 142 I CA 1.740 62.689 61.300 -0.585 0.000 1.363 142 I CB -0.805 36.713 38.000 -0.803 0.000 1.051 142 I HN 0.268 nan 8.210 nan 0.000 0.413 143 T N 0.481 114.656 114.554 -0.631 0.000 2.708 143 T HA -0.244 4.106 4.350 -0.001 0.000 0.266 143 T C 1.914 176.059 174.700 -0.925 0.000 1.037 143 T CA 1.558 63.175 62.100 -0.805 0.000 1.146 143 T CB -0.241 68.098 68.868 -0.882 0.000 0.865 143 T HN 0.303 nan 8.240 nan 0.000 0.435 144 K N 0.109 120.073 120.400 -0.728 0.000 2.020 144 K HA -0.247 4.072 4.320 -0.001 0.000 0.212 144 K C 2.280 178.759 176.600 -0.203 0.000 1.050 144 K CA 1.686 57.688 56.287 -0.474 0.000 0.929 144 K CB -0.175 32.132 32.500 -0.321 0.000 0.714 144 K HN 0.380 nan 8.250 nan 0.000 0.443 145 H N 0.760 119.698 119.070 -0.219 0.000 2.319 145 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 145 H C 2.043 177.314 175.328 -0.095 0.000 1.092 145 H CA 1.486 57.460 56.048 -0.122 0.000 1.302 145 H CB -0.203 29.480 29.762 -0.131 0.000 1.373 145 H HN 0.251 nan 8.280 nan 0.000 0.497 146 K N -0.213 120.166 120.400 -0.034 0.000 2.001 146 K HA -0.200 4.119 4.320 -0.001 0.000 0.214 146 K C 2.199 178.872 176.600 0.123 0.000 1.050 146 K CA 1.552 57.833 56.287 -0.010 0.000 0.934 146 K CB -0.245 32.194 32.500 -0.102 0.000 0.718 146 K HN 0.282 nan 8.250 nan 0.000 0.443 147 W N 1.820 123.019 121.300 -0.168 0.000 2.364 147 W HA -0.117 4.542 4.660 -0.001 0.000 0.281 147 W C 1.772 178.275 176.519 -0.028 0.000 1.219 147 W CA 0.738 57.969 57.345 -0.190 0.000 1.220 147 W CB -0.696 28.442 29.460 -0.536 0.000 1.127 147 W HN 0.297 nan 8.180 nan 0.000 0.556 148 E N -0.230 120.111 120.200 0.234 0.000 2.072 148 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 148 E C 1.955 178.645 176.600 0.150 0.000 0.985 148 E CA 1.128 57.663 56.400 0.226 0.000 0.801 148 E CB -0.388 29.435 29.700 0.204 0.000 0.750 148 E HN 0.420 nan 8.360 nan 0.000 0.452 149 Q N -0.038 119.828 119.800 0.111 0.000 2.297 149 Q HA 0.002 4.341 4.340 -0.001 0.000 0.204 149 Q C 1.767 177.812 176.000 0.075 0.000 0.962 149 Q CA 0.975 56.821 55.803 0.071 0.000 0.879 149 Q CB 0.163 28.928 28.738 0.044 0.000 0.947 149 Q HN 0.158 nan 8.270 nan 0.000 0.462 150 A N -0.024 122.855 122.820 0.100 0.000 2.275 150 A HA 0.352 4.672 4.320 -0.001 0.000 0.212 150 A C 1.431 179.060 177.584 0.075 0.000 1.201 150 A CA 0.579 52.663 52.037 0.077 0.000 0.843 150 A CB -0.058 18.990 19.000 0.081 0.000 0.873 150 A HN 0.387 nan 8.150 nan 0.000 0.492 151 G N -0.074 108.792 108.800 0.111 0.000 2.160 151 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.251 151 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.251 151 G C 0.616 175.592 174.900 0.127 0.000 1.008 151 G CA 0.662 45.831 45.100 0.116 0.000 0.724 151 G HN 0.388 nan 8.290 nan 0.000 0.514 152 E N 0.122 120.405 120.200 0.137 0.000 2.097 152 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 152 E C 2.880 179.658 176.600 0.297 0.000 1.000 152 E CA 1.678 58.125 56.400 0.078 0.000 0.804 152 E CB -0.764 28.787 29.700 -0.247 0.000 0.740 152 E HN 0.971 nan 8.360 nan 0.000 0.454 153 A N 1.334 124.481 122.820 0.544 0.000 1.873 153 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 153 A C 2.181 179.822 177.584 0.095 0.000 1.193 153 A CA 2.084 54.300 52.037 0.299 0.000 0.629 153 A CB -0.697 18.402 19.000 0.165 0.000 0.826 153 A HN 0.338 nan 8.150 nan 0.000 0.447 154 E N -0.848 119.415 120.200 0.105 0.000 2.118 154 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 154 E C 2.318 178.952 176.600 0.056 0.000 0.992 154 E CA 1.316 57.752 56.400 0.059 0.000 0.804 154 E CB -0.107 29.629 29.700 0.060 0.000 0.741 154 E HN 0.608 nan 8.360 nan 0.000 0.458 155 R N 0.147 120.687 120.500 0.066 0.000 2.062 155 R HA -0.152 4.187 4.340 -0.001 0.000 0.231 155 R C 2.507 178.852 176.300 0.075 0.000 1.136 155 R CA 1.217 57.348 56.100 0.052 0.000 0.948 155 R CB -0.327 29.985 30.300 0.020 0.000 0.845 155 R HN 0.209 nan 8.270 nan 0.000 0.430 156 L N 1.547 122.820 121.223 0.084 0.000 2.079 156 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 156 L C 2.445 179.393 176.870 0.131 0.000 1.081 156 L CA 1.768 56.676 54.840 0.113 0.000 0.752 156 L CB -0.575 41.562 42.059 0.130 0.000 0.896 156 L HN 0.154 nan 8.230 nan 0.000 0.433 157 R N -0.737 119.797 120.500 0.058 0.000 2.096 157 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 157 R C 2.115 178.442 176.300 0.046 0.000 1.127 157 R CA 1.209 57.326 56.100 0.029 0.000 0.968 157 R CB -0.274 30.021 30.300 -0.009 0.000 0.861 157 R HN 0.509 nan 8.270 nan 0.000 0.440 158 A N 0.183 123.042 122.820 0.065 0.000 1.902 158 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 158 A C 1.964 179.596 177.584 0.079 0.000 1.181 158 A CA 1.339 53.411 52.037 0.058 0.000 0.623 158 A CB -0.836 18.201 19.000 0.062 0.000 0.818 158 A HN 0.607 nan 8.150 nan 0.000 0.443 159 Y N 0.617 120.927 120.300 0.017 0.000 2.114 159 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 159 Y C 1.955 177.879 175.900 0.039 0.000 1.143 159 Y CA 1.945 60.065 58.100 0.034 0.000 1.135 159 Y CB -0.458 38.018 38.460 0.027 0.000 0.980 159 Y HN 0.209 nan 8.280 nan 0.000 0.499 160 L N 0.222 121.414 121.223 -0.052 0.000 1.989 160 L HA -0.251 4.088 4.340 -0.001 0.000 0.211 160 L C 2.447 179.223 176.870 -0.157 0.000 1.071 160 L CA 2.129 56.879 54.840 -0.151 0.000 0.749 160 L CB -0.645 41.409 42.059 -0.008 0.000 0.890 160 L HN 0.322 nan 8.230 nan 0.000 0.431 161 E N -0.463 119.687 120.200 -0.084 0.000 2.107 161 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 161 E C 1.882 178.435 176.600 -0.079 0.000 0.982 161 E CA 0.899 57.259 56.400 -0.067 0.000 0.809 161 E CB -0.082 29.596 29.700 -0.036 0.000 0.756 161 E HN 0.581 nan 8.360 nan 0.000 0.459 162 G N 0.745 109.495 108.800 -0.084 0.000 2.543 162 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.221 162 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.221 162 G C 1.429 176.268 174.900 -0.101 0.000 1.902 162 G CA 0.566 45.621 45.100 -0.075 0.000 0.838 162 G HN 0.048 nan 8.290 nan 0.000 0.650 163 T N 0.503 115.015 114.554 -0.070 0.000 2.594 163 T HA -0.332 4.017 4.350 -0.001 0.000 0.266 163 T C 2.287 176.966 174.700 -0.035 0.000 1.070 163 T CA 1.877 63.990 62.100 0.021 0.000 1.166 163 T CB -0.898 68.056 68.868 0.143 0.000 0.862 163 T HN 0.371 nan 8.240 nan 0.000 0.436 164 c N 0.862 119.186 118.600 -0.460 0.000 2.413 164 c HA -0.061 4.508 4.570 -0.001 0.000 0.276 164 c C 2.845 176.897 174.090 -0.063 0.000 1.236 164 c CA 0.861 56.988 56.329 -0.337 0.000 1.735 164 c CB -1.272 40.886 42.510 -0.586 0.000 2.031 164 c HN 0.443 nan 8.230 nan 0.000 0.474 165 V N 0.720 120.572 119.914 -0.104 0.000 2.358 165 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 165 V C 2.397 178.455 176.094 -0.059 0.000 1.047 165 V CA 2.366 64.633 62.300 -0.055 0.000 1.035 165 V CB -0.736 31.048 31.823 -0.066 0.000 0.658 165 V HN 0.615 nan 8.190 nan 0.000 0.452 166 E N -1.380 118.758 120.200 -0.102 0.000 2.106 166 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 166 E C 2.048 178.482 176.600 -0.276 0.000 0.984 166 E CA 1.419 57.700 56.400 -0.197 0.000 0.806 166 E CB -0.196 29.348 29.700 -0.261 0.000 0.750 166 E HN 0.712 nan 8.360 nan 0.000 0.458 167 W N 0.780 121.972 121.300 -0.179 0.000 2.418 167 W HA -0.094 4.565 4.660 -0.001 0.000 0.292 167 W C 2.147 178.392 176.519 -0.458 0.000 1.213 167 W CA 0.066 57.191 57.345 -0.366 0.000 1.283 167 W CB -0.169 29.179 29.460 -0.187 0.000 1.119 167 W HN 0.111 nan 8.180 nan 0.000 0.542 168 L N 1.055 122.344 121.223 0.110 0.000 2.046 168 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 168 L C 2.283 179.167 176.870 0.023 0.000 1.077 168 L CA 1.892 56.831 54.840 0.165 0.000 0.747 168 L CB -0.861 41.284 42.059 0.144 0.000 0.896 168 L HN -0.079 nan 8.230 nan 0.000 0.432 169 R N -0.868 119.598 120.500 -0.057 0.000 2.083 169 R HA -0.193 4.146 4.340 -0.001 0.000 0.237 169 R C 2.461 178.687 176.300 -0.124 0.000 1.137 169 R CA 1.803 57.850 56.100 -0.090 0.000 0.951 169 R CB -0.505 29.731 30.300 -0.107 0.000 0.851 169 R HN 0.373 nan 8.270 nan 0.000 0.434 170 R N 0.092 120.475 120.500 -0.195 0.000 2.083 170 R HA -0.202 4.137 4.340 -0.001 0.000 0.237 170 R C 1.912 178.180 176.300 -0.054 0.000 1.137 170 R CA 1.780 57.764 56.100 -0.193 0.000 0.951 170 R CB -0.325 29.759 30.300 -0.360 0.000 0.851 170 R HN 0.210 nan 8.270 nan 0.000 0.434 171 Y N 0.883 121.203 120.300 0.033 0.000 2.207 171 Y HA -0.176 4.374 4.550 -0.001 0.000 0.287 171 Y C 2.173 177.821 175.900 -0.420 0.000 1.156 171 Y CA 1.035 59.097 58.100 -0.064 0.000 1.182 171 Y CB -0.521 37.929 38.460 -0.016 0.000 0.979 171 Y HN 0.084 nan 8.280 nan 0.000 0.521 172 L N -0.202 120.915 121.223 -0.177 0.000 2.156 172 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 172 L C 2.520 179.230 176.870 -0.266 0.000 1.095 172 L CA 1.283 55.931 54.840 -0.319 0.000 0.770 172 L CB -0.417 41.475 42.059 -0.279 0.000 0.914 172 L HN 0.136 nan 8.230 nan 0.000 0.439 173 K N 0.343 120.643 120.400 -0.167 0.000 2.001 173 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 173 K C 1.852 178.386 176.600 -0.110 0.000 1.048 173 K CA 1.474 57.689 56.287 -0.120 0.000 0.932 173 K CB 0.042 32.490 32.500 -0.086 0.000 0.715 173 K HN 0.236 nan 8.250 nan 0.000 0.437 174 N N 0.131 118.786 118.700 -0.075 0.000 2.188 174 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 174 N C 1.389 176.855 175.510 -0.072 0.000 1.018 174 N CA 1.452 54.508 53.050 0.011 0.000 0.858 174 N CB -0.186 38.422 38.487 0.201 0.000 0.989 174 N HN 0.386 nan 8.380 nan 0.000 0.426 175 G N 0.938 109.462 108.800 -0.459 0.000 3.605 175 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.277 175 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.277 175 G C 1.147 175.732 174.900 -0.524 0.000 1.093 175 G CA -0.267 44.354 45.100 -0.798 0.000 0.821 175 G HN 0.289 nan 8.290 nan 0.000 0.532 176 N N 2.070 120.586 118.700 -0.307 0.000 2.069 176 N HA -0.271 4.468 4.740 -0.001 0.000 0.196 176 N C 2.180 177.608 175.510 -0.136 0.000 1.024 176 N CA 1.835 54.763 53.050 -0.203 0.000 0.869 176 N CB -0.750 37.663 38.487 -0.123 0.000 1.035 176 N HN 0.204 nan 8.380 nan 0.000 0.434 177 A N -0.147 122.617 122.820 -0.092 0.000 1.986 177 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 177 A C 2.305 179.868 177.584 -0.034 0.000 1.171 177 A CA 2.270 54.285 52.037 -0.036 0.000 0.640 177 A CB -0.869 18.132 19.000 0.001 0.000 0.811 177 A HN 0.550 nan 8.150 nan 0.000 0.451 178 T N -0.794 113.712 114.554 -0.079 0.000 3.045 178 T HA 0.180 4.529 4.350 -0.001 0.000 0.239 178 T C 1.673 176.320 174.700 -0.089 0.000 1.008 178 T CA 0.742 62.807 62.100 -0.058 0.000 1.143 178 T CB -0.196 68.709 68.868 0.062 0.000 0.894 178 T HN 0.305 nan 8.240 nan 0.000 0.451 179 L N 0.956 122.080 121.223 -0.166 0.000 2.291 179 L HA 0.174 4.514 4.340 -0.001 0.000 0.214 179 L C 1.598 178.498 176.870 0.050 0.000 1.120 179 L CA 0.902 55.700 54.840 -0.070 0.000 0.799 179 L CB -0.300 41.580 42.059 -0.297 0.000 0.925 179 L HN 0.208 nan 8.230 nan 0.000 0.446 180 L N -0.304 120.922 121.223 0.004 0.000 2.728 180 L HA 0.167 4.507 4.340 -0.001 0.000 0.238 180 L C 1.238 178.182 176.870 0.123 0.000 1.143 180 L CA -0.278 54.606 54.840 0.073 0.000 0.937 180 L CB -0.196 41.867 42.059 0.005 0.000 1.225 180 L HN 0.293 nan 8.230 nan 0.000 0.507 181 R N -0.167 120.418 120.500 0.142 0.000 2.652 181 R HA 0.413 4.753 4.340 -0.001 0.000 0.272 181 R C -0.727 175.729 176.300 0.261 0.000 1.162 181 R CA -0.190 56.002 56.100 0.154 0.000 1.199 181 R CB 0.382 30.744 30.300 0.103 0.000 1.166 181 R HN -0.175 nan 8.270 nan 0.000 0.597 182 T N 0.931 115.629 114.554 0.240 0.000 3.187 182 T HA 0.169 4.519 4.350 -0.001 0.000 0.328 182 T C -1.717 173.155 174.700 0.287 0.000 0.951 182 T CA -0.797 61.482 62.100 0.298 0.000 1.049 182 T CB 0.989 69.983 68.868 0.210 0.000 1.015 182 T HN 0.500 nan 8.240 nan 0.000 0.461 183 D N 2.541 123.159 120.400 0.363 0.000 2.316 183 D HA 0.301 4.941 4.640 -0.001 0.000 0.245 183 D C 0.111 176.576 176.300 0.276 0.000 1.171 183 D CA -0.117 54.049 54.000 0.277 0.000 0.856 183 D CB 1.349 42.310 40.800 0.269 0.000 1.090 183 D HN 0.311 nan 8.370 nan 0.000 0.476 184 S N 3.093 118.914 115.700 0.203 0.000 2.548 184 S HA 0.263 4.733 4.470 -0.001 0.000 0.277 184 S C -2.216 172.459 174.600 0.124 0.000 1.315 184 S CA -1.030 57.269 58.200 0.165 0.000 1.050 184 S CB 0.831 64.111 63.200 0.134 0.000 0.918 184 S HN 0.256 nan 8.310 nan 0.000 0.497 185 P HA 0.190 nan 4.420 nan 0.000 0.271 185 P C -0.728 176.640 177.300 0.114 0.000 1.216 185 P CA -0.261 62.897 63.100 0.096 0.000 0.771 185 P CB 0.420 32.036 31.700 -0.140 0.000 0.864 186 K N 2.259 122.763 120.400 0.173 0.000 2.265 186 K HA 0.721 5.040 4.320 -0.001 0.000 0.267 186 K C -0.340 176.393 176.600 0.222 0.000 0.994 186 K CA -0.569 55.810 56.287 0.153 0.000 0.860 186 K CB 1.964 34.543 32.500 0.132 0.000 1.099 186 K HN 0.412 nan 8.250 nan 0.000 0.448 187 A N 3.415 126.349 122.820 0.191 0.000 2.356 187 A HA 0.816 5.136 4.320 -0.001 0.000 0.323 187 A C -0.791 176.981 177.584 0.313 0.000 1.119 187 A CA -0.575 51.597 52.037 0.225 0.000 0.790 187 A CB 1.035 20.083 19.000 0.080 0.000 1.273 187 A HN 0.942 nan 8.150 nan 0.000 0.452 188 H N -1.449 117.719 119.070 0.164 0.000 3.014 188 H HA 0.706 5.262 4.556 -0.001 0.000 0.337 188 H C -2.130 173.357 175.328 0.264 0.000 1.320 188 H CA -0.988 55.160 56.048 0.167 0.000 1.128 188 H CB 0.725 30.560 29.762 0.122 0.000 1.862 188 H HN 0.509 nan 8.280 nan 0.000 0.536 189 V N 1.577 121.688 119.914 0.328 0.000 2.656 189 V HA 0.474 4.593 4.120 -0.001 0.000 0.307 189 V C 0.189 176.495 176.094 0.354 0.000 1.051 189 V CA -0.399 62.098 62.300 0.330 0.000 0.893 189 V CB 1.757 33.812 31.823 0.387 0.000 0.999 189 V HN 1.070 nan 8.190 nan 0.000 0.426 190 T N 0.092 114.793 114.554 0.246 0.000 2.888 190 T HA 0.559 4.909 4.350 -0.001 0.000 0.284 190 T C -0.743 173.805 174.700 -0.253 0.000 1.017 190 T CA -0.618 61.520 62.100 0.063 0.000 1.022 190 T CB 1.786 70.706 68.868 0.086 0.000 1.013 190 T HN 0.739 nan 8.240 nan 0.000 0.465 191 H N 1.493 120.204 119.070 -0.599 0.000 2.489 191 H HA 0.368 4.923 4.556 -0.001 0.000 0.343 191 H C -1.179 173.649 175.328 -0.834 0.000 1.086 191 H CA -0.519 55.029 56.048 -0.832 0.000 1.198 191 H CB 1.043 30.095 29.762 -1.184 0.000 1.490 191 H HN 0.725 nan 8.280 nan 0.000 0.504 192 H N 2.906 121.610 119.070 -0.610 0.000 3.108 192 H HA 0.102 4.657 4.556 -0.001 0.000 0.329 192 H C 0.067 175.146 175.328 -0.415 0.000 0.978 192 H CA -0.577 55.263 56.048 -0.346 0.000 1.413 192 H CB 1.584 31.201 29.762 -0.241 0.000 1.670 192 H HN 0.672 nan 8.280 nan 0.000 0.512 193 S N 3.931 119.563 115.700 -0.113 0.000 2.573 193 S HA 0.455 4.924 4.470 -0.001 0.000 0.277 193 S C 0.406 174.953 174.600 -0.090 0.000 1.346 193 S CA -0.401 57.740 58.200 -0.099 0.000 1.034 193 S CB 1.416 64.621 63.200 0.009 0.000 0.879 193 S HN 0.618 nan 8.310 nan 0.000 0.528 194 R N 0.682 121.125 120.500 -0.095 0.000 2.855 194 R HA 0.581 4.920 4.340 -0.001 0.000 0.266 194 R C -3.066 173.199 176.300 -0.058 0.000 1.034 194 R CA -2.174 53.877 56.100 -0.082 0.000 0.944 194 R CB 0.695 30.931 30.300 -0.107 0.000 1.219 194 R HN 0.418 nan 8.270 nan 0.000 0.474 195 P HA 0.116 nan 4.420 nan 0.000 0.276 195 P C -1.194 176.083 177.300 -0.039 0.000 1.230 195 P CA -0.023 63.055 63.100 -0.036 0.000 0.776 195 P CB 0.495 32.176 31.700 -0.032 0.000 0.888 196 E N 1.448 121.629 120.200 -0.030 0.000 2.432 196 E HA -0.150 4.199 4.350 -0.001 0.000 0.212 196 E C -0.862 175.718 176.600 -0.034 0.000 1.268 196 E CA -0.142 56.240 56.400 -0.029 0.000 0.692 196 E CB -2.095 27.587 29.700 -0.029 0.000 1.169 196 E HN 0.601 nan 8.360 nan 0.000 0.411 197 D N 0.592 120.975 120.400 -0.029 0.000 2.764 197 D HA -0.226 4.414 4.640 -0.001 0.000 0.223 197 D C -0.461 175.810 176.300 -0.048 0.000 1.207 197 D CA 1.738 55.721 54.000 -0.029 0.000 0.614 197 D CB -0.322 40.467 40.800 -0.018 0.000 1.007 197 D HN 0.363 nan 8.370 nan 0.000 0.407 198 K N -0.645 119.711 120.400 -0.073 0.000 2.464 198 K HA 0.661 4.980 4.320 -0.001 0.000 0.253 198 K C -0.436 176.064 176.600 -0.168 0.000 0.933 198 K CA -1.103 55.115 56.287 -0.116 0.000 0.801 198 K CB 2.805 35.237 32.500 -0.113 0.000 1.271 198 K HN 0.005 nan 8.250 nan 0.000 0.430 199 V N -1.284 118.477 119.914 -0.255 0.000 2.919 199 V HA 0.633 4.753 4.120 -0.001 0.000 0.316 199 V C -0.522 175.295 176.094 -0.462 0.000 1.077 199 V CA -0.446 61.603 62.300 -0.417 0.000 0.977 199 V CB 2.001 33.427 31.823 -0.661 0.000 1.039 199 V HN 0.677 nan 8.190 nan 0.000 0.441 200 T N 4.505 118.764 114.554 -0.491 0.000 2.829 200 T HA 0.646 4.996 4.350 -0.001 0.000 0.282 200 T C -0.393 174.011 174.700 -0.493 0.000 0.990 200 T CA -0.208 61.654 62.100 -0.397 0.000 1.028 200 T CB 0.789 69.525 68.868 -0.221 0.000 0.951 200 T HN 0.640 nan 8.240 nan 0.000 0.460 201 L N 3.763 124.701 121.223 -0.475 0.000 2.318 201 L HA 0.539 4.879 4.340 -0.001 0.000 0.277 201 L C 0.241 177.061 176.870 -0.083 0.000 1.008 201 L CA -0.721 53.887 54.840 -0.386 0.000 0.846 201 L CB 1.319 42.987 42.059 -0.651 0.000 1.220 201 L HN 0.394 nan 8.230 nan 0.000 0.423 202 R N 2.693 123.205 120.500 0.020 0.000 2.338 202 R HA 0.437 4.776 4.340 -0.001 0.000 0.317 202 R C -1.066 175.334 176.300 0.167 0.000 0.968 202 R CA -0.356 55.766 56.100 0.036 0.000 0.849 202 R CB 1.519 31.630 30.300 -0.315 0.000 1.128 202 R HN 0.661 nan 8.270 nan 0.000 0.448 203 c N 6.787 125.515 118.600 0.213 0.000 2.273 203 c HA 0.543 5.112 4.570 -0.001 0.000 0.328 203 c C -1.031 173.039 174.090 -0.033 0.000 1.275 203 c CA -0.670 55.688 56.329 0.048 0.000 1.704 203 c CB -0.576 41.789 42.510 -0.242 0.000 2.326 203 c HN 0.897 nan 8.230 nan 0.000 0.517 204 W N 4.239 125.477 121.300 -0.104 0.000 2.551 204 W HA 0.626 5.285 4.660 -0.001 0.000 0.330 204 W C -0.033 176.471 176.519 -0.024 0.000 1.063 204 W CA -0.444 56.846 57.345 -0.091 0.000 1.222 204 W CB 1.449 30.653 29.460 -0.427 0.000 1.349 204 W HN 0.897 nan 8.180 nan 0.000 0.536 205 A N 4.439 127.501 122.820 0.403 0.000 2.332 205 A HA 0.853 5.172 4.320 -0.001 0.000 0.300 205 A C -1.239 176.686 177.584 0.569 0.000 1.153 205 A CA -0.598 51.657 52.037 0.364 0.000 0.764 205 A CB 0.484 19.598 19.000 0.190 0.000 1.174 205 A HN 0.676 nan 8.150 nan 0.000 0.467 206 L N 1.179 122.682 121.223 0.466 0.000 2.301 206 L HA 0.774 5.113 4.340 -0.001 0.000 0.264 206 L C 1.236 178.268 176.870 0.270 0.000 1.016 206 L CA -0.673 54.377 54.840 0.350 0.000 0.821 206 L CB 1.530 43.744 42.059 0.258 0.000 1.346 206 L HN 1.104 nan 8.230 nan 0.000 0.429 207 G N 1.436 110.280 108.800 0.074 0.000 2.421 207 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.300 207 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.300 207 G C -0.361 174.607 174.900 0.113 0.000 0.974 207 G CA 0.770 45.890 45.100 0.034 0.000 1.062 207 G HN 0.538 nan 8.290 nan 0.000 0.514 208 F N -1.970 118.046 119.950 0.110 0.000 2.497 208 F HA 0.897 5.423 4.527 -0.001 0.000 0.331 208 F C -0.273 175.712 175.800 0.308 0.000 1.060 208 F CA -2.894 55.134 58.000 0.048 0.000 0.989 208 F CB 1.377 40.177 39.000 -0.333 0.000 1.245 208 F HN 0.159 nan 8.300 nan 0.000 0.486 209 Y N 1.711 122.291 120.300 0.466 0.000 2.465 209 Y HA 0.395 4.945 4.550 -0.001 0.000 0.323 209 Y C -2.898 173.313 175.900 0.518 0.000 1.191 209 Y CA -2.126 56.271 58.100 0.494 0.000 1.082 209 Y CB 2.078 40.749 38.460 0.352 0.000 1.334 209 Y HN 0.551 nan 8.280 nan 0.000 0.449 210 P HA 0.127 nan 4.420 nan 0.000 0.282 210 P C -0.001 177.230 177.300 -0.115 0.000 1.286 210 P CA 0.745 63.397 63.100 -0.747 0.000 0.777 210 P CB 0.797 32.175 31.700 -0.536 0.000 1.184 211 A N -0.447 122.083 122.820 -0.483 0.000 1.933 211 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 211 A C 1.030 178.622 177.584 0.014 0.000 1.175 211 A CA 1.312 53.070 52.037 -0.464 0.000 0.628 211 A CB -1.497 16.831 19.000 -1.121 0.000 0.814 211 A HN 0.628 nan 8.150 nan 0.000 0.444 212 D N -0.566 119.798 120.400 -0.059 0.000 2.472 212 D HA 0.328 4.968 4.640 -0.001 0.000 0.248 212 D C -0.379 175.951 176.300 0.049 0.000 1.174 212 D CA 0.682 54.664 54.000 -0.030 0.000 0.883 212 D CB 0.078 40.821 40.800 -0.094 0.000 1.149 212 D HN 0.313 nan 8.370 nan 0.000 0.488 213 I N 1.918 122.499 120.570 0.017 0.000 3.066 213 I HA 0.362 4.531 4.170 -0.001 0.000 0.307 213 I C -1.298 174.804 176.117 -0.024 0.000 1.366 213 I CA -0.463 60.820 61.300 -0.029 0.000 0.972 213 I CB 2.308 40.106 38.000 -0.337 0.000 1.307 213 I HN 0.268 nan 8.210 nan 0.000 0.470 214 T N 5.747 120.312 114.554 0.020 0.000 2.879 214 T HA 0.551 4.901 4.350 -0.001 0.000 0.290 214 T C -0.982 173.801 174.700 0.138 0.000 0.993 214 T CA -0.376 61.764 62.100 0.067 0.000 0.975 214 T CB 1.268 70.158 68.868 0.036 0.000 0.981 214 T HN 0.269 nan 8.240 nan 0.000 0.439 215 L N 3.957 125.222 121.223 0.070 0.000 2.333 215 L HA 0.732 5.072 4.340 -0.001 0.000 0.280 215 L C 0.176 177.085 176.870 0.065 0.000 1.004 215 L CA -0.658 54.205 54.840 0.037 0.000 0.820 215 L CB 1.832 43.880 42.059 -0.018 0.000 1.247 215 L HN 0.796 nan 8.230 nan 0.000 0.416 216 T N -1.903 112.697 114.554 0.077 0.000 2.903 216 T HA 0.526 4.875 4.350 -0.001 0.000 0.299 216 T C -1.214 173.541 174.700 0.092 0.000 1.093 216 T CA -0.736 61.444 62.100 0.133 0.000 1.002 216 T CB 1.420 70.407 68.868 0.197 0.000 1.127 216 T HN 0.376 nan 8.240 nan 0.000 0.488 217 W N 0.790 122.202 121.300 0.186 0.000 2.570 217 W HA 0.666 5.325 4.660 -0.001 0.000 0.337 217 W C 0.281 176.936 176.519 0.228 0.000 1.067 217 W CA -0.482 56.995 57.345 0.222 0.000 1.229 217 W CB 1.909 31.486 29.460 0.194 0.000 1.355 217 W HN 0.703 nan 8.180 nan 0.000 0.555 218 Q N 1.779 121.935 119.800 0.595 0.000 2.456 218 Q HA 0.694 5.033 4.340 -0.001 0.000 0.283 218 Q C -1.895 174.229 176.000 0.207 0.000 1.084 218 Q CA -1.364 54.642 55.803 0.339 0.000 0.801 218 Q CB 2.983 31.877 28.738 0.260 0.000 1.434 218 Q HN 0.373 nan 8.270 nan 0.000 0.419 219 L N 2.410 123.649 121.223 0.027 0.000 2.596 219 L HA 0.409 4.748 4.340 -0.001 0.000 0.265 219 L C -1.263 175.528 176.870 -0.132 0.000 0.962 219 L CA 0.054 54.779 54.840 -0.192 0.000 0.891 219 L CB 1.338 43.184 42.059 -0.355 0.000 1.248 219 L HN 0.773 nan 8.230 nan 0.000 0.410 220 N N 3.490 122.090 118.700 -0.166 0.000 2.901 220 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 220 N C 0.896 176.365 175.510 -0.068 0.000 1.044 220 N CA 1.293 54.264 53.050 -0.130 0.000 0.847 220 N CB -1.468 36.957 38.487 -0.104 0.000 1.127 220 N HN 1.496 nan 8.380 nan 0.000 0.562 221 G N 0.157 108.933 108.800 -0.040 0.000 2.179 221 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.260 221 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.260 221 G C -0.194 174.689 174.900 -0.027 0.000 0.977 221 G CA 0.884 45.970 45.100 -0.023 0.000 0.641 221 G HN 0.872 nan 8.290 nan 0.000 0.533 222 E N 0.471 120.663 120.200 -0.013 0.000 2.202 222 E HA 0.632 4.981 4.350 -0.001 0.000 0.272 222 E C -0.462 176.161 176.600 0.038 0.000 0.951 222 E CA -0.999 55.402 56.400 0.001 0.000 0.813 222 E CB 1.523 31.224 29.700 0.002 0.000 1.151 222 E HN 0.401 nan 8.360 nan 0.000 0.398 223 E N 2.376 122.600 120.200 0.040 0.000 2.259 223 E HA 0.146 4.496 4.350 -0.001 0.000 0.281 223 E C 0.083 176.748 176.600 0.108 0.000 1.027 223 E CA -0.322 56.130 56.400 0.086 0.000 0.838 223 E CB 1.225 30.959 29.700 0.056 0.000 1.066 223 E HN 0.498 nan 8.360 nan 0.000 0.401 224 L N 3.936 125.263 121.223 0.173 0.000 2.737 224 L HA 0.062 4.402 4.340 -0.001 0.000 0.236 224 L C 1.737 178.691 176.870 0.139 0.000 1.219 224 L CA -0.262 54.674 54.840 0.159 0.000 1.021 224 L CB -0.427 41.758 42.059 0.211 0.000 1.291 224 L HN 0.639 nan 8.230 nan 0.000 0.470 225 I N 1.738 122.379 120.570 0.118 0.000 2.178 225 I HA -0.422 3.747 4.170 -0.001 0.000 0.243 225 I C 2.764 178.923 176.117 0.071 0.000 1.019 225 I CA 2.272 63.627 61.300 0.092 0.000 1.294 225 I CB -0.153 37.879 38.000 0.053 0.000 0.996 225 I HN 0.618 nan 8.210 nan 0.000 0.415 226 Q N -0.244 119.588 119.800 0.053 0.000 2.291 226 Q HA -0.179 4.160 4.340 -0.001 0.000 0.205 226 Q C 0.853 176.875 176.000 0.037 0.000 0.970 226 Q CA 2.094 57.919 55.803 0.037 0.000 0.876 226 Q CB -0.882 27.872 28.738 0.027 0.000 0.935 226 Q HN 0.678 nan 8.270 nan 0.000 0.455 227 D N 0.382 120.811 120.400 0.048 0.000 2.368 227 D HA 0.235 4.875 4.640 -0.001 0.000 0.218 227 D C -0.068 176.249 176.300 0.028 0.000 1.112 227 D CA 0.047 54.066 54.000 0.031 0.000 0.834 227 D CB 0.237 41.054 40.800 0.028 0.000 0.953 227 D HN 0.223 nan 8.370 nan 0.000 0.505 228 M N 0.469 120.108 119.600 0.065 0.000 2.444 228 M HA 0.330 4.809 4.480 -0.001 0.000 0.319 228 M C -0.006 176.340 176.300 0.077 0.000 1.183 228 M CA -0.578 54.780 55.300 0.097 0.000 1.032 228 M CB 2.037 34.753 32.600 0.194 0.000 1.569 228 M HN -0.140 nan 8.290 nan 0.000 0.468 229 E N 2.509 122.777 120.200 0.113 0.000 2.212 229 E HA 0.692 5.042 4.350 -0.001 0.000 0.268 229 E C -1.978 174.652 176.600 0.049 0.000 0.902 229 E CA -0.831 55.623 56.400 0.090 0.000 0.779 229 E CB 1.617 31.414 29.700 0.162 0.000 1.172 229 E HN 0.525 nan 8.360 nan 0.000 0.409 230 L N 1.103 122.198 121.223 -0.212 0.000 2.775 230 L HA 0.585 4.924 4.340 -0.001 0.000 0.263 230 L C -1.050 175.401 176.870 -0.700 0.000 1.017 230 L CA -1.141 53.361 54.840 -0.563 0.000 0.891 230 L CB 0.394 42.300 42.059 -0.256 0.000 1.482 230 L HN 0.268 nan 8.230 nan 0.000 0.410 231 V N -2.521 116.805 119.914 -0.980 0.000 2.975 231 V HA 0.697 4.817 4.120 -0.001 0.000 0.318 231 V C 0.068 175.951 176.094 -0.352 0.000 1.077 231 V CA -0.640 61.276 62.300 -0.641 0.000 1.000 231 V CB 1.418 32.790 31.823 -0.751 0.000 1.066 231 V HN 0.868 nan 8.190 nan 0.000 0.452 232 E N 1.102 121.182 120.200 -0.200 0.000 2.360 232 E HA 0.243 4.592 4.350 -0.001 0.000 0.269 232 E C -0.031 176.542 176.600 -0.046 0.000 1.022 232 E CA -0.242 56.097 56.400 -0.102 0.000 0.887 232 E CB 0.741 30.404 29.700 -0.062 0.000 0.990 232 E HN 0.820 nan 8.360 nan 0.000 0.426 233 T N 3.875 118.436 114.554 0.010 0.000 2.903 233 T HA -0.049 4.300 4.350 -0.001 0.000 0.299 233 T C 0.281 175.062 174.700 0.135 0.000 1.041 233 T CA 0.629 62.799 62.100 0.115 0.000 1.138 233 T CB 0.021 68.972 68.868 0.138 0.000 1.040 233 T HN 0.462 nan 8.240 nan 0.000 0.524 234 R N 2.769 123.392 120.500 0.205 0.000 2.771 234 R HA 0.614 4.953 4.340 -0.001 0.000 0.274 234 R C -3.294 173.162 176.300 0.259 0.000 0.987 234 R CA -2.480 53.749 56.100 0.216 0.000 0.908 234 R CB 1.436 31.808 30.300 0.120 0.000 1.213 234 R HN 0.279 nan 8.270 nan 0.000 0.468 235 P HA 0.134 nan 4.420 nan 0.000 0.279 235 P C -0.448 176.754 177.300 -0.163 0.000 1.239 235 P CA -0.354 62.615 63.100 -0.219 0.000 0.789 235 P CB 1.675 33.282 31.700 -0.155 0.000 0.933 236 A N 2.112 124.778 122.820 -0.256 0.000 2.500 236 A HA 0.497 4.816 4.320 -0.001 0.000 0.267 236 A C 1.430 178.935 177.584 -0.132 0.000 1.290 236 A CA 0.259 52.214 52.037 -0.137 0.000 0.928 236 A CB -1.100 17.829 19.000 -0.118 0.000 1.066 236 A HN 0.691 nan 8.150 nan 0.000 0.516 237 G N 0.834 109.538 108.800 -0.158 0.000 2.168 237 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.263 237 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.263 237 G C 0.214 175.042 174.900 -0.121 0.000 0.977 237 G CA 0.858 45.886 45.100 -0.121 0.000 0.659 237 G HN 0.934 nan 8.290 nan 0.000 0.533 238 D N -1.753 118.556 120.400 -0.151 0.000 2.582 238 D HA 0.421 5.061 4.640 -0.001 0.000 0.246 238 D C 1.537 177.752 176.300 -0.143 0.000 1.334 238 D CA 0.631 54.559 54.000 -0.121 0.000 0.805 238 D CB -0.364 40.380 40.800 -0.094 0.000 1.087 238 D HN 1.460 nan 8.370 nan 0.000 0.499 239 G N 0.310 108.987 108.800 -0.205 0.000 2.195 239 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 239 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 239 G C 0.523 175.283 174.900 -0.234 0.000 0.984 239 G CA 0.533 45.513 45.100 -0.201 0.000 0.633 239 G HN 0.868 nan 8.290 nan 0.000 0.525 240 T N -1.483 112.898 114.554 -0.288 0.000 2.923 240 T HA 0.821 5.171 4.350 -0.001 0.000 0.281 240 T C -0.170 174.167 174.700 -0.604 0.000 0.995 240 T CA -0.689 61.301 62.100 -0.184 0.000 0.985 240 T CB 2.146 70.962 68.868 -0.088 0.000 1.114 240 T HN 0.480 nan 8.240 nan 0.000 0.548 241 F N -0.006 119.722 119.950 -0.369 0.000 2.640 241 F HA 0.669 5.196 4.527 -0.001 0.000 0.324 241 F C 0.134 175.358 175.800 -0.961 0.000 1.077 241 F CA -0.929 56.750 58.000 -0.535 0.000 0.965 241 F CB 2.256 40.991 39.000 -0.441 0.000 1.351 241 F HN 0.945 nan 8.300 nan 0.000 0.487 242 Q N 0.755 120.405 119.800 -0.250 0.000 2.615 242 Q HA 0.745 5.085 4.340 -0.001 0.000 0.298 242 Q C -1.915 174.296 176.000 0.352 0.000 1.023 242 Q CA -1.151 54.694 55.803 0.070 0.000 0.768 242 Q CB 3.617 32.488 28.738 0.220 0.000 1.500 242 Q HN 0.663 nan 8.270 nan 0.000 0.441 243 K N 0.394 121.077 120.400 0.471 0.000 2.639 243 K HA 0.367 4.686 4.320 -0.001 0.000 0.279 243 K C -2.168 174.563 176.600 0.218 0.000 0.976 243 K CA -0.550 55.896 56.287 0.265 0.000 0.861 243 K CB 1.638 34.292 32.500 0.256 0.000 1.436 243 K HN 0.830 nan 8.250 nan 0.000 0.400 244 W N 1.428 122.635 121.300 -0.155 0.000 3.032 244 W HA 0.829 5.489 4.660 -0.001 0.000 0.335 244 W C -1.948 174.425 176.519 -0.244 0.000 1.154 244 W CA -0.990 56.108 57.345 -0.411 0.000 1.204 244 W CB 1.562 30.284 29.460 -1.229 0.000 1.416 244 W HN 0.696 nan 8.180 nan 0.000 0.521 245 A N 2.459 125.488 122.820 0.348 0.000 2.422 245 A HA 0.745 5.064 4.320 -0.001 0.000 0.302 245 A C -0.705 177.265 177.584 0.644 0.000 1.041 245 A CA -0.435 51.829 52.037 0.378 0.000 0.708 245 A CB 1.703 20.817 19.000 0.190 0.000 1.257 245 A HN 0.875 nan 8.150 nan 0.000 0.414 246 S N 0.209 116.269 115.700 0.601 0.000 2.709 246 S HA 0.897 5.366 4.470 -0.001 0.000 0.302 246 S C -0.938 173.667 174.600 0.008 0.000 1.127 246 S CA -0.698 57.717 58.200 0.358 0.000 0.905 246 S CB 1.652 64.943 63.200 0.151 0.000 1.151 246 S HN 2.022 nan 8.310 nan 0.000 0.510 247 V N 0.724 120.396 119.914 -0.404 0.000 3.000 247 V HA 0.538 4.657 4.120 -0.001 0.000 0.300 247 V C -1.500 174.278 176.094 -0.526 0.000 1.251 247 V CA -0.628 61.366 62.300 -0.510 0.000 0.972 247 V CB 2.093 33.421 31.823 -0.825 0.000 1.065 247 V HN 0.981 nan 8.190 nan 0.000 0.431 248 V N 6.698 126.392 119.914 -0.366 0.000 2.432 248 V HA 0.676 4.795 4.120 -0.001 0.000 0.275 248 V C 0.177 176.034 176.094 -0.396 0.000 1.043 248 V CA 0.225 62.322 62.300 -0.339 0.000 0.925 248 V CB 1.310 33.009 31.823 -0.207 0.000 0.985 248 V HN 0.980 nan 8.190 nan 0.000 0.466 249 V N 3.397 123.044 119.914 -0.445 0.000 3.158 249 V HA 0.787 4.907 4.120 -0.001 0.000 0.311 249 V C -2.993 172.961 176.094 -0.233 0.000 1.181 249 V CA -2.962 59.077 62.300 -0.435 0.000 1.054 249 V CB 2.331 33.651 31.823 -0.838 0.000 1.085 249 V HN 0.632 nan 8.190 nan 0.000 0.446 250 P HA 0.347 nan 4.420 nan 0.000 0.281 250 P C -0.600 176.672 177.300 -0.047 0.000 1.252 250 P CA -0.270 62.796 63.100 -0.057 0.000 0.778 250 P CB 0.629 32.326 31.700 -0.005 0.000 0.895 251 L N 3.697 124.898 121.223 -0.038 0.000 2.540 251 L HA 0.268 4.608 4.340 -0.001 0.000 0.276 251 L C 1.384 178.266 176.870 0.020 0.000 1.212 251 L CA 1.827 56.669 54.840 0.003 0.000 0.893 251 L CB -1.145 40.920 42.059 0.010 0.000 1.138 251 L HN 0.796 nan 8.230 nan 0.000 0.491 252 G N 3.219 112.055 108.800 0.061 0.000 2.175 252 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.244 252 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.244 252 G C 0.675 175.573 174.900 -0.003 0.000 0.982 252 G CA 0.313 45.438 45.100 0.041 0.000 0.641 252 G HN 0.557 nan 8.290 nan 0.000 0.527 253 K N -0.053 120.360 120.400 0.021 0.000 2.564 253 K HA 0.328 4.648 4.320 -0.001 0.000 0.205 253 K C 1.295 178.049 176.600 0.255 0.000 1.053 253 K CA 0.185 56.471 56.287 -0.000 0.000 1.072 253 K CB 0.880 33.389 32.500 0.014 0.000 0.822 253 K HN 0.343 nan 8.250 nan 0.000 0.497 254 E N 1.564 121.920 120.200 0.260 0.000 2.028 254 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 254 E C 1.804 178.706 176.600 0.503 0.000 0.988 254 E CA 1.387 58.005 56.400 0.363 0.000 0.799 254 E CB -0.118 29.892 29.700 0.516 0.000 0.755 254 E HN 0.394 nan 8.360 nan 0.000 0.447 255 Q N -0.203 119.848 119.800 0.417 0.000 2.449 255 Q HA -0.214 4.126 4.340 -0.001 0.000 0.214 255 Q C 1.444 177.709 176.000 0.442 0.000 0.986 255 Q CA 1.326 57.349 55.803 0.367 0.000 0.893 255 Q CB -0.527 28.362 28.738 0.251 0.000 0.940 255 Q HN 0.503 nan 8.270 nan 0.000 0.477 256 Y N -0.330 120.121 120.300 0.252 0.000 2.457 256 Y HA -0.040 4.509 4.550 -0.001 0.000 0.292 256 Y C 0.209 176.090 175.900 -0.031 0.000 1.125 256 Y CA -0.327 57.816 58.100 0.072 0.000 1.254 256 Y CB 0.513 38.953 38.460 -0.034 0.000 1.012 256 Y HN 0.081 nan 8.280 nan 0.000 0.555 257 Y N 0.057 120.558 120.300 0.336 0.000 2.387 257 Y HA 0.377 4.926 4.550 -0.001 0.000 0.330 257 Y C 0.356 176.546 175.900 0.483 0.000 1.133 257 Y CA -1.459 56.863 58.100 0.370 0.000 1.152 257 Y CB 1.405 40.015 38.460 0.249 0.000 1.215 257 Y HN -0.256 nan 8.280 nan 0.000 0.466 258 T N -1.313 113.604 114.554 0.605 0.000 2.900 258 T HA 0.478 4.827 4.350 -0.001 0.000 0.295 258 T C -1.058 173.643 174.700 0.002 0.000 1.044 258 T CA -0.854 61.411 62.100 0.275 0.000 0.995 258 T CB 1.182 70.086 68.868 0.061 0.000 1.072 258 T HN 0.829 nan 8.240 nan 0.000 0.473 259 c N 3.937 122.253 118.600 -0.473 0.000 2.330 259 c HA 0.597 5.167 4.570 -0.001 0.000 0.344 259 c C -0.327 173.398 174.090 -0.608 0.000 1.273 259 c CA -0.335 55.511 56.329 -0.804 0.000 1.879 259 c CB -0.822 41.088 42.510 -1.000 0.000 2.376 259 c HN 0.988 nan 8.230 nan 0.000 0.534 260 H N 4.162 123.037 119.070 -0.326 0.000 2.505 260 H HA 0.516 5.072 4.556 -0.001 0.000 0.338 260 H C -0.869 174.226 175.328 -0.389 0.000 1.057 260 H CA -0.266 55.578 56.048 -0.341 0.000 1.202 260 H CB 1.862 31.482 29.762 -0.237 0.000 1.466 260 H HN 0.510 nan 8.280 nan 0.000 0.499 261 V N 5.324 124.990 119.914 -0.413 0.000 2.443 261 V HA 0.189 4.308 4.120 -0.001 0.000 0.293 261 V C -1.050 174.840 176.094 -0.339 0.000 1.021 261 V CA -0.843 61.289 62.300 -0.280 0.000 0.848 261 V CB 0.655 32.366 31.823 -0.187 0.000 0.998 261 V HN 0.558 nan 8.190 nan 0.000 0.424 262 Y N 3.598 123.879 120.300 -0.031 0.000 2.335 262 Y HA 0.803 5.353 4.550 -0.001 0.000 0.338 262 Y C 0.013 175.910 175.900 -0.006 0.000 0.977 262 Y CA -0.728 57.362 58.100 -0.016 0.000 1.114 262 Y CB 1.459 39.904 38.460 -0.025 0.000 1.182 262 Y HN 0.797 nan 8.280 nan 0.000 0.463 263 H N 0.190 119.273 119.070 0.022 0.000 3.046 263 H HA 0.193 4.749 4.556 -0.001 0.000 0.361 263 H C 0.421 175.747 175.328 -0.003 0.000 1.235 263 H CA -0.750 55.270 56.048 -0.047 0.000 1.146 263 H CB 1.879 31.558 29.762 -0.139 0.000 1.859 263 H HN 0.703 nan 8.280 nan 0.000 0.548 264 Q N 1.991 121.344 119.800 -0.745 0.000 2.368 264 Q HA -0.046 4.293 4.340 -0.001 0.000 0.210 264 Q C 0.718 176.650 176.000 -0.113 0.000 0.982 264 Q CA 1.677 57.245 55.803 -0.391 0.000 0.884 264 Q CB -0.150 28.325 28.738 -0.438 0.000 0.933 264 Q HN 0.795 nan 8.270 nan 0.000 0.460 265 G N -0.287 108.599 108.800 0.143 0.000 3.502 265 G HA2 0.283 4.242 3.960 -0.001 0.000 0.267 265 G HA3 0.283 4.242 3.960 -0.001 0.000 0.267 265 G C -0.163 174.854 174.900 0.195 0.000 1.090 265 G CA -0.349 44.920 45.100 0.281 0.000 0.795 265 G HN 0.152 nan 8.290 nan 0.000 0.535 266 L N 0.847 122.152 121.223 0.137 0.000 2.417 266 L HA 0.279 4.618 4.340 -0.001 0.000 0.259 266 L C -1.683 175.219 176.870 0.053 0.000 1.023 266 L CA -1.685 53.205 54.840 0.084 0.000 0.901 266 L CB 2.247 44.346 42.059 0.066 0.000 1.227 266 L HN -0.095 nan 8.230 nan 0.000 0.454 267 P HA -0.184 nan 4.420 nan 0.000 0.218 267 P C -0.273 177.046 177.300 0.032 0.000 1.154 267 P CA 1.508 64.628 63.100 0.034 0.000 0.872 267 P CB 0.325 32.044 31.700 0.031 0.000 0.790 268 E N -1.468 118.747 120.200 0.024 0.000 2.256 268 E HA 0.328 4.678 4.350 -0.001 0.000 0.268 268 E C -2.601 173.991 176.600 -0.012 0.000 0.877 268 E CA -2.629 53.781 56.400 0.017 0.000 0.757 268 E CB 1.250 30.957 29.700 0.011 0.000 1.183 268 E HN -0.052 nan 8.360 nan 0.000 0.418 269 P HA -0.064 nan 4.420 nan 0.000 0.262 269 P C -0.611 176.584 177.300 -0.174 0.000 1.182 269 P CA 0.392 63.381 63.100 -0.184 0.000 0.761 269 P CB 0.423 31.934 31.700 -0.315 0.000 0.795 270 L N 2.843 123.941 121.223 -0.209 0.000 2.439 270 L HA 0.306 4.645 4.340 -0.001 0.000 0.269 270 L C 0.593 177.306 176.870 -0.261 0.000 1.179 270 L CA 0.525 55.260 54.840 -0.174 0.000 0.828 270 L CB 0.418 42.392 42.059 -0.142 0.000 1.106 270 L HN 0.360 nan 8.230 nan 0.000 0.467 271 T N 3.862 118.277 114.554 -0.232 0.000 2.991 271 T HA 0.678 5.027 4.350 -0.001 0.000 0.303 271 T C -1.161 173.409 174.700 -0.215 0.000 1.015 271 T CA -0.536 61.354 62.100 -0.350 0.000 1.007 271 T CB 1.601 70.294 68.868 -0.292 0.000 1.034 271 T HN 0.272 nan 8.240 nan 0.000 0.446 272 L N 0.783 121.871 121.223 -0.225 0.000 2.506 272 L HA 0.873 5.213 4.340 -0.001 0.000 0.257 272 L C -0.603 176.265 176.870 -0.004 0.000 0.964 272 L CA -1.300 53.491 54.840 -0.082 0.000 0.836 272 L CB 1.195 43.230 42.059 -0.040 0.000 1.384 272 L HN 0.390 nan 8.230 nan 0.000 0.410 273 R N -0.129 120.434 120.500 0.106 0.000 3.024 273 R HA 0.754 5.093 4.340 -0.001 0.000 0.224 273 R C -1.086 175.415 176.300 0.335 0.000 1.490 273 R CA -0.410 55.848 56.100 0.263 0.000 1.057 273 R CB 0.404 30.847 30.300 0.238 0.000 1.723 273 R HN 0.757 nan 8.270 nan 0.000 0.520 274 W N 0.000 121.426 121.300 0.210 0.000 2.388 274 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.446 57.345 0.169 0.000 1.226 274 W CB 0.000 29.581 29.460 0.201 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535