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 3fxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTWRYAFEEA MTDVQGVYAQ KFKEEIEANS DHEIQLFPYG TLGESADIME DATA SEQUENCE QTQDGILQFV DQSPGFTGSL IPEAQVFFVP YLLPTDQDHL ARFFKESKAI DATA SEQUENCE NDMFKPLYAD QGLELLNMFP EGEVAMTTKT PVTTcSDLDE VKFRVMTNPL DATA SEQUENCE LVESYKAFGA TPTPLPWGEV YGGLQTNVIQ GQENPTFFLY STKIYEVTDY DATA SEQUENCE ITYAGHNNFT TAVMANKDFY DGLSAEDQQL VQNAALAAYD HTVVYQQQAA DATA SEQUENCE DTELAKIMEA KPEMQVTVLT DEQRScFKEA AAEVEAKFIE MTGDSGAAIL DATA SEQUENCE KQMKADLAAT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.345 176.300 0.075 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 2 T N -0.980 113.685 114.554 0.184 0.000 3.306 2 T HA 0.168 4.574 4.350 0.094 0.000 0.187 2 T C -0.432 174.541 174.700 0.455 0.000 0.759 2 T CA 1.393 63.663 62.100 0.285 0.000 2.541 2 T CB -0.362 68.668 68.868 0.270 0.000 1.975 2 T HN 0.430 nan 8.240 nan 0.000 0.370 3 W N 2.630 124.020 121.300 0.151 0.000 3.794 3 W HA -0.084 4.630 4.660 0.091 0.000 0.441 3 W C -0.247 176.470 176.519 0.331 0.000 1.789 3 W CA -0.395 57.084 57.345 0.223 0.000 0.611 3 W CB -2.070 27.641 29.460 0.419 0.000 2.886 3 W HN 0.463 nan 8.180 nan 0.000 0.701 4 R N 1.508 122.266 120.500 0.431 0.000 2.457 4 R HA 0.651 5.047 4.340 0.094 0.000 0.284 4 R C -0.735 175.917 176.300 0.587 0.000 1.024 4 R CA -0.954 55.455 56.100 0.515 0.000 1.025 4 R CB 1.887 32.413 30.300 0.377 0.000 1.063 4 R HN 0.310 nan 8.270 nan 0.000 0.493 5 Y N 0.590 121.222 120.300 0.554 0.000 2.331 5 Y HA 0.494 5.096 4.550 0.086 0.000 0.326 5 Y C -1.457 174.764 175.900 0.534 0.000 1.020 5 Y CA -0.657 57.747 58.100 0.505 0.000 1.136 5 Y CB 1.692 40.421 38.460 0.447 0.000 1.157 5 Y HN 0.748 nan 8.280 nan 0.000 0.444 6 A N 6.294 129.376 122.820 0.436 0.000 2.365 6 A HA 0.822 5.199 4.320 0.094 0.000 0.318 6 A C -1.639 176.167 177.584 0.369 0.000 1.091 6 A CA -0.502 51.770 52.037 0.390 0.000 0.763 6 A CB 0.640 19.738 19.000 0.165 0.000 1.248 6 A HN 0.754 nan 8.150 nan 0.000 0.442 7 F N -0.910 119.214 119.950 0.290 0.000 2.675 7 F HA 0.712 5.318 4.527 0.132 0.000 0.324 7 F C 0.373 176.316 175.800 0.239 0.000 1.106 7 F CA -1.034 57.112 58.000 0.244 0.000 0.970 7 F CB 1.151 40.355 39.000 0.340 0.000 1.385 7 F HN 0.493 nan 8.300 nan 0.000 0.489 8 E N -0.449 119.975 120.200 0.373 0.000 2.479 8 E HA 0.158 4.565 4.350 0.094 0.000 0.193 8 E C -0.481 176.247 176.600 0.214 0.000 1.049 8 E CA 0.269 56.817 56.400 0.247 0.000 0.870 8 E CB 0.366 30.169 29.700 0.173 0.000 0.944 8 E HN 0.617 nan 8.360 nan 0.000 0.492 9 E N -0.178 120.257 120.200 0.391 0.000 2.428 9 E HA 0.611 5.017 4.350 0.094 0.000 0.259 9 E C -0.808 176.065 176.600 0.454 0.000 0.930 9 E CA -0.957 55.685 56.400 0.404 0.000 0.823 9 E CB 1.284 31.253 29.700 0.448 0.000 1.403 9 E HN 0.055 nan 8.360 nan 0.000 0.415 10 A N 0.653 123.723 122.820 0.418 0.000 2.296 10 A HA 0.144 4.520 4.320 0.094 0.000 0.264 10 A C 0.920 178.792 177.584 0.481 0.000 1.097 10 A CA -0.224 52.029 52.037 0.360 0.000 0.811 10 A CB 0.216 19.363 19.000 0.245 0.000 1.072 10 A HN 0.650 nan 8.150 nan 0.000 0.495 11 M N 0.188 120.008 119.600 0.366 0.000 2.213 11 M HA -0.102 4.435 4.480 0.094 0.000 0.263 11 M C 1.760 178.171 176.300 0.185 0.000 1.062 11 M CA 2.185 57.675 55.300 0.316 0.000 1.105 11 M CB -1.367 31.356 32.600 0.206 0.000 1.385 11 M HN 0.852 nan 8.290 nan 0.000 0.417 12 T N -1.536 113.129 114.554 0.185 0.000 3.100 12 T HA 0.040 4.447 4.350 0.094 0.000 0.253 12 T C 0.623 175.451 174.700 0.213 0.000 1.118 12 T CA 0.024 62.214 62.100 0.150 0.000 1.058 12 T CB 0.053 69.016 68.868 0.159 0.000 0.953 12 T HN 0.190 nan 8.240 nan 0.000 0.515 13 D N 0.773 121.353 120.400 0.301 0.000 2.447 13 D HA 0.252 4.949 4.640 0.094 0.000 0.265 13 D C 1.694 178.146 176.300 0.253 0.000 1.250 13 D CA -0.672 53.611 54.000 0.472 0.000 1.046 13 D CB 0.885 42.050 40.800 0.607 0.000 1.095 13 D HN -0.177 nan 8.370 nan 0.000 0.555 14 V N 0.193 120.203 119.914 0.159 0.000 2.379 14 V HA -0.189 3.988 4.120 0.094 0.000 0.245 14 V C 2.295 178.411 176.094 0.037 0.000 1.044 14 V CA 1.594 63.855 62.300 -0.065 0.000 1.036 14 V CB -0.443 31.137 31.823 -0.406 0.000 0.664 14 V HN 0.420 nan 8.190 nan 0.000 0.453 15 Q N -0.097 119.783 119.800 0.134 0.000 2.291 15 Q HA -0.087 4.309 4.340 0.094 0.000 0.205 15 Q C 2.293 178.114 176.000 -0.300 0.000 0.970 15 Q CA 1.296 57.158 55.803 0.099 0.000 0.876 15 Q CB -0.305 28.572 28.738 0.230 0.000 0.935 15 Q HN 0.737 nan 8.270 nan 0.000 0.455 16 G N -0.093 108.556 108.800 -0.252 0.000 2.403 16 G HA2 -0.167 3.850 3.960 0.094 0.000 0.216 16 G HA3 -0.167 3.850 3.960 0.094 0.000 0.216 16 G C 1.452 176.186 174.900 -0.277 0.000 1.154 16 G CA 0.448 45.322 45.100 -0.377 0.000 0.784 16 G HN 0.188 nan 8.290 nan 0.000 0.538 17 V N -0.131 119.645 119.914 -0.230 0.000 2.407 17 V HA -0.202 3.974 4.120 0.094 0.000 0.248 17 V C 2.245 178.218 176.094 -0.200 0.000 1.055 17 V CA 1.772 63.897 62.300 -0.293 0.000 1.049 17 V CB -0.636 30.832 31.823 -0.592 0.000 0.662 17 V HN 0.500 nan 8.190 nan 0.000 0.455 18 Y N 1.169 121.275 120.300 -0.323 0.000 2.133 18 Y HA -0.186 4.418 4.550 0.091 0.000 0.287 18 Y C 2.440 178.168 175.900 -0.287 0.000 1.134 18 Y CA 1.728 59.630 58.100 -0.331 0.000 1.133 18 Y CB -0.468 37.727 38.460 -0.442 0.000 0.987 18 Y HN 0.152 nan 8.280 nan 0.000 0.502 19 A N 0.215 122.907 122.820 -0.212 0.000 1.883 19 A HA -0.302 4.075 4.320 0.094 0.000 0.217 19 A C 2.086 179.451 177.584 -0.364 0.000 1.186 19 A CA 2.199 53.936 52.037 -0.501 0.000 0.624 19 A CB -0.872 17.619 19.000 -0.848 0.000 0.822 19 A HN 0.684 nan 8.150 nan 0.000 0.444 20 Q N -1.252 118.381 119.800 -0.280 0.000 2.224 20 Q HA -0.169 4.227 4.340 0.094 0.000 0.203 20 Q C 2.104 177.974 176.000 -0.216 0.000 0.970 20 Q CA 1.565 57.245 55.803 -0.204 0.000 0.865 20 Q CB -0.074 28.570 28.738 -0.157 0.000 0.922 20 Q HN 0.553 nan 8.270 nan 0.000 0.445 21 K N 0.509 120.759 120.400 -0.251 0.000 2.116 21 K HA -0.108 4.268 4.320 0.094 0.000 0.203 21 K C 1.472 177.909 176.600 -0.272 0.000 1.052 21 K CA 0.858 56.967 56.287 -0.297 0.000 0.952 21 K CB -0.404 31.901 32.500 -0.325 0.000 0.729 21 K HN 0.116 nan 8.250 nan 0.000 0.446 22 F N 1.673 121.356 119.950 -0.445 0.000 2.134 22 F HA -0.118 4.466 4.527 0.094 0.000 0.299 22 F C 2.066 177.702 175.800 -0.273 0.000 1.097 22 F CA 1.939 59.710 58.000 -0.381 0.000 1.264 22 F CB -0.171 38.581 39.000 -0.413 0.000 1.001 22 F HN 0.052 nan 8.300 nan 0.000 0.479 23 K N 0.317 120.602 120.400 -0.191 0.000 2.057 23 K HA -0.219 4.158 4.320 0.094 0.000 0.207 23 K C 2.090 178.561 176.600 -0.215 0.000 1.049 23 K CA 1.852 58.025 56.287 -0.191 0.000 0.931 23 K CB -0.306 32.116 32.500 -0.130 0.000 0.714 23 K HN 0.371 nan 8.250 nan 0.000 0.440 24 E N 0.178 120.250 120.200 -0.213 0.000 2.058 24 E HA -0.228 4.178 4.350 0.094 0.000 0.194 24 E C 1.976 178.451 176.600 -0.208 0.000 0.997 24 E CA 1.502 57.785 56.400 -0.195 0.000 0.801 24 E CB 0.053 29.629 29.700 -0.206 0.000 0.746 24 E HN 0.260 nan 8.360 nan 0.000 0.450 25 E N 0.343 120.388 120.200 -0.259 0.000 2.072 25 E HA -0.132 4.275 4.350 0.094 0.000 0.191 25 E C 1.905 178.356 176.600 -0.248 0.000 0.985 25 E CA 0.585 56.839 56.400 -0.243 0.000 0.801 25 E CB -0.006 29.541 29.700 -0.256 0.000 0.750 25 E HN 0.158 nan 8.360 nan 0.000 0.452 26 I N 0.955 121.314 120.570 -0.352 0.000 2.127 26 I HA -0.241 3.985 4.170 0.094 0.000 0.241 26 I C 1.931 177.950 176.117 -0.163 0.000 1.075 26 I CA 1.595 62.731 61.300 -0.272 0.000 1.334 26 I CB -0.952 36.846 38.000 -0.337 0.000 1.040 26 I HN 0.246 nan 8.210 nan 0.000 0.405 27 E N 0.410 120.513 120.200 -0.161 0.000 2.274 27 E HA -0.057 4.349 4.350 0.094 0.000 0.194 27 E C 2.094 178.628 176.600 -0.110 0.000 0.996 27 E CA 0.870 57.196 56.400 -0.123 0.000 0.840 27 E CB -0.002 29.630 29.700 -0.112 0.000 0.772 27 E HN 0.454 nan 8.360 nan 0.000 0.491 28 A N 0.888 123.638 122.820 -0.115 0.000 2.123 28 A HA 0.010 4.387 4.320 0.094 0.000 0.214 28 A C 1.361 178.896 177.584 -0.082 0.000 1.152 28 A CA 0.493 52.472 52.037 -0.096 0.000 0.728 28 A CB 0.192 19.130 19.000 -0.102 0.000 0.814 28 A HN 0.104 nan 8.150 nan 0.000 0.464 29 N N -0.299 118.352 118.700 -0.081 0.000 2.241 29 N HA 0.105 4.901 4.740 0.094 0.000 0.238 29 N C -0.350 175.132 175.510 -0.046 0.000 1.244 29 N CA 0.813 53.827 53.050 -0.059 0.000 0.880 29 N CB 0.832 39.287 38.487 -0.053 0.000 1.179 29 N HN 0.523 nan 8.380 nan 0.000 0.513 30 S N -0.997 114.664 115.700 -0.065 0.000 2.703 30 S HA 0.291 4.817 4.470 0.094 0.000 0.273 30 S C -0.818 173.699 174.600 -0.139 0.000 1.178 30 S CA -0.608 57.546 58.200 -0.077 0.000 0.838 30 S CB 1.466 64.663 63.200 -0.006 0.000 1.178 30 S HN -0.222 nan 8.310 nan 0.000 0.494 31 D N 0.284 120.544 120.400 -0.234 0.000 2.350 31 D HA 0.189 4.885 4.640 0.094 0.000 0.213 31 D C 0.101 176.190 176.300 -0.351 0.000 1.031 31 D CA 0.417 54.255 54.000 -0.270 0.000 0.861 31 D CB -0.269 40.364 40.800 -0.277 0.000 0.926 31 D HN 0.480 nan 8.370 nan 0.000 0.520 32 H N 0.959 119.847 119.070 -0.303 0.000 2.757 32 H HA 0.253 4.866 4.556 0.094 0.000 0.370 32 H C 0.258 175.375 175.328 -0.350 0.000 1.172 32 H CA 0.563 56.307 56.048 -0.507 0.000 1.426 32 H CB 1.116 30.289 29.762 -0.981 0.000 1.438 32 H HN 0.053 nan 8.280 nan 0.000 0.612 33 E N 1.643 121.737 120.200 -0.177 0.000 2.275 33 E HA 0.288 4.695 4.350 0.094 0.000 0.270 33 E C -1.262 175.369 176.600 0.053 0.000 0.882 33 E CA -0.849 55.513 56.400 -0.063 0.000 0.758 33 E CB 1.499 31.172 29.700 -0.046 0.000 1.195 33 E HN 0.277 nan 8.360 nan 0.000 0.419 34 I N 3.301 123.923 120.570 0.087 0.000 2.353 34 I HA 0.181 4.407 4.170 0.094 0.000 0.293 34 I C -0.336 175.869 176.117 0.147 0.000 0.992 34 I CA -0.135 61.292 61.300 0.212 0.000 1.268 34 I CB 1.591 39.712 38.000 0.202 0.000 1.387 34 I HN 0.491 nan 8.210 nan 0.000 0.478 35 Q N 4.915 124.847 119.800 0.220 0.000 2.325 35 Q HA 0.547 4.943 4.340 0.094 0.000 0.262 35 Q C -1.432 174.575 176.000 0.013 0.000 0.968 35 Q CA -0.498 55.347 55.803 0.070 0.000 0.877 35 Q CB 1.156 29.975 28.738 0.136 0.000 1.253 35 Q HN 0.383 nan 8.270 nan 0.000 0.448 36 L N 3.845 124.962 121.223 -0.175 0.000 2.334 36 L HA 0.496 4.893 4.340 0.094 0.000 0.277 36 L C -0.930 175.702 176.870 -0.397 0.000 1.075 36 L CA 0.106 54.927 54.840 -0.032 0.000 0.804 36 L CB 0.595 42.705 42.059 0.084 0.000 1.174 36 L HN 0.644 nan 8.230 nan 0.000 0.438 37 F N 3.695 123.781 119.950 0.227 0.000 2.824 37 F HA 0.397 4.969 4.527 0.074 0.000 0.375 37 F C -2.099 173.495 175.800 -0.345 0.000 1.190 37 F CA -1.747 56.255 58.000 0.003 0.000 1.180 37 F CB 0.915 39.939 39.000 0.042 0.000 1.477 37 F HN 0.354 nan 8.300 nan 0.000 0.542 38 P HA -0.019 nan 4.420 nan 0.000 0.274 38 P C -0.563 176.570 177.300 -0.278 0.000 1.260 38 P CA -0.266 62.391 63.100 -0.738 0.000 0.793 38 P CB 0.580 32.152 31.700 -0.213 0.000 1.048 39 Y N 0.371 120.517 120.300 -0.257 0.000 2.610 39 Y HA 0.278 4.851 4.550 0.037 0.000 0.332 39 Y C 1.610 177.508 175.900 -0.002 0.000 1.201 39 Y CA 2.225 60.294 58.100 -0.052 0.000 1.465 39 Y CB -0.277 38.218 38.460 0.059 0.000 1.283 39 Y HN 0.749 nan 8.280 nan 0.000 0.563 40 G N 2.765 111.211 108.800 -0.591 0.000 2.278 40 G HA2 -0.219 3.798 3.960 0.094 0.000 0.210 40 G HA3 -0.219 3.798 3.960 0.094 0.000 0.210 40 G C 0.099 174.872 174.900 -0.212 0.000 1.000 40 G CA 0.006 44.888 45.100 -0.363 0.000 0.635 40 G HN 1.144 nan 8.290 nan 0.000 0.495 41 T N -1.213 113.253 114.554 -0.145 0.000 2.888 41 T HA 0.697 5.103 4.350 0.094 0.000 0.284 41 T C 1.279 175.920 174.700 -0.100 0.000 1.017 41 T CA 0.177 62.242 62.100 -0.059 0.000 1.022 41 T CB 1.890 70.813 68.868 0.091 0.000 1.013 41 T HN 1.185 nan 8.240 nan 0.000 0.465 42 L N 0.178 121.338 121.223 -0.104 0.000 4.977 42 L HA -0.214 4.183 4.340 0.094 0.000 0.398 42 L C 1.309 178.104 176.870 -0.125 0.000 0.818 42 L CA 1.238 56.000 54.840 -0.130 0.000 2.090 42 L CB -2.292 39.668 42.059 -0.165 0.000 1.320 42 L HN 1.670 nan 8.230 nan 0.000 0.615 43 G N -0.673 108.031 108.800 -0.160 0.000 2.500 43 G HA2 -0.066 3.950 3.960 0.094 0.000 0.209 43 G HA3 -0.066 3.950 3.960 0.094 0.000 0.209 43 G C -0.493 174.345 174.900 -0.102 0.000 1.283 43 G CA -0.051 44.958 45.100 -0.152 0.000 0.960 43 G HN 0.113 nan 8.290 nan 0.000 0.528 44 E N -0.182 120.001 120.200 -0.027 0.000 2.416 44 E HA 0.345 4.751 4.350 0.094 0.000 0.254 44 E C 1.659 178.242 176.600 -0.029 0.000 1.241 44 E CA 0.259 56.693 56.400 0.056 0.000 0.969 44 E CB 0.812 30.527 29.700 0.025 0.000 0.999 44 E HN 0.549 nan 8.360 nan 0.000 0.481 45 S N 0.554 116.175 115.700 -0.131 0.000 2.370 45 S HA -0.209 4.318 4.470 0.094 0.000 0.226 45 S C 1.780 176.268 174.600 -0.187 0.000 1.033 45 S CA 1.602 59.672 58.200 -0.217 0.000 1.011 45 S CB -0.145 62.718 63.200 -0.563 0.000 0.852 45 S HN 0.549 nan 8.310 nan 0.000 0.457 46 A N 0.797 123.480 122.820 -0.228 0.000 1.933 46 A HA -0.122 4.254 4.320 0.094 0.000 0.218 46 A C 1.721 179.265 177.584 -0.066 0.000 1.175 46 A CA 2.058 54.026 52.037 -0.115 0.000 0.628 46 A CB -0.900 18.044 19.000 -0.093 0.000 0.814 46 A HN 0.641 nan 8.150 nan 0.000 0.444 47 D N 0.149 120.508 120.400 -0.068 0.000 2.097 47 D HA -0.116 4.580 4.640 0.094 0.000 0.197 47 D C 1.933 178.199 176.300 -0.056 0.000 0.984 47 D CA 1.697 55.663 54.000 -0.056 0.000 0.826 47 D CB -0.324 40.440 40.800 -0.060 0.000 0.973 47 D HN 0.693 nan 8.370 nan 0.000 0.460 48 I N -1.504 119.034 120.570 -0.053 0.000 2.394 48 I HA -0.124 4.103 4.170 0.094 0.000 0.251 48 I C 2.126 178.220 176.117 -0.038 0.000 1.136 48 I CA 0.841 62.112 61.300 -0.049 0.000 1.425 48 I CB -0.295 37.688 38.000 -0.029 0.000 1.079 48 I HN -0.053 nan 8.210 nan 0.000 0.425 49 M N 2.003 121.588 119.600 -0.025 0.000 2.117 49 M HA -0.171 4.366 4.480 0.094 0.000 0.262 49 M C 2.112 178.401 176.300 -0.018 0.000 1.065 49 M CA 1.857 57.151 55.300 -0.010 0.000 1.114 49 M CB -0.705 31.902 32.600 0.011 0.000 1.361 49 M HN 0.236 nan 8.290 nan 0.000 0.408 50 E N -0.565 119.620 120.200 -0.025 0.000 2.110 50 E HA -0.251 4.155 4.350 0.094 0.000 0.193 50 E C 2.097 178.675 176.600 -0.037 0.000 0.988 50 E CA 1.553 57.937 56.400 -0.026 0.000 0.804 50 E CB -0.205 29.478 29.700 -0.028 0.000 0.745 50 E HN 0.693 nan 8.360 nan 0.000 0.458 51 Q N -0.343 119.427 119.800 -0.050 0.000 2.167 51 Q HA -0.085 4.311 4.340 0.094 0.000 0.202 51 Q C 2.026 177.984 176.000 -0.069 0.000 0.970 51 Q CA 1.458 57.221 55.803 -0.067 0.000 0.855 51 Q CB 0.170 28.854 28.738 -0.090 0.000 0.911 51 Q HN 0.199 nan 8.270 nan 0.000 0.438 52 T N 0.499 115.016 114.554 -0.061 0.000 2.896 52 T HA -0.102 4.304 4.350 0.094 0.000 0.263 52 T C 1.605 176.273 174.700 -0.052 0.000 1.050 52 T CA 0.853 62.911 62.100 -0.068 0.000 1.140 52 T CB -0.026 68.807 68.868 -0.058 0.000 0.877 52 T HN 0.268 nan 8.240 nan 0.000 0.457 53 Q N 0.537 120.318 119.800 -0.032 0.000 2.245 53 Q HA -0.062 4.334 4.340 0.094 0.000 0.201 53 Q C 1.611 177.599 176.000 -0.020 0.000 0.955 53 Q CA 1.033 56.825 55.803 -0.018 0.000 0.870 53 Q CB -0.035 28.698 28.738 -0.007 0.000 0.945 53 Q HN 0.444 nan 8.270 nan 0.000 0.461 54 D N -0.937 119.446 120.400 -0.028 0.000 2.277 54 D HA 0.003 4.699 4.640 0.094 0.000 0.208 54 D C 0.869 177.150 176.300 -0.031 0.000 0.962 54 D CA 1.145 55.129 54.000 -0.027 0.000 0.865 54 D CB 0.285 41.066 40.800 -0.031 0.000 0.939 54 D HN 0.411 nan 8.370 nan 0.000 0.510 55 G N -0.400 108.372 108.800 -0.047 0.000 2.159 55 G HA2 -0.266 3.750 3.960 0.094 0.000 0.227 55 G HA3 -0.266 3.750 3.960 0.094 0.000 0.227 55 G C 1.007 175.860 174.900 -0.078 0.000 0.986 55 G CA 0.264 45.329 45.100 -0.059 0.000 0.651 55 G HN 0.340 nan 8.290 nan 0.000 0.523 56 I N 0.064 120.587 120.570 -0.078 0.000 2.233 56 I HA 0.146 4.373 4.170 0.094 0.000 0.243 56 I C 1.521 177.572 176.117 -0.109 0.000 1.093 56 I CA 0.992 62.241 61.300 -0.085 0.000 1.380 56 I CB -0.140 37.805 38.000 -0.091 0.000 1.067 56 I HN 0.133 nan 8.210 nan 0.000 0.413 57 L N 0.098 121.248 121.223 -0.123 0.000 2.344 57 L HA 0.242 4.639 4.340 0.094 0.000 0.272 57 L C 0.620 177.359 176.870 -0.218 0.000 1.035 57 L CA -0.380 54.387 54.840 -0.122 0.000 0.807 57 L CB 1.347 43.354 42.059 -0.088 0.000 1.237 57 L HN -0.045 nan 8.230 nan 0.000 0.442 58 Q N 0.939 120.565 119.800 -0.291 0.000 2.390 58 Q HA 0.304 4.701 4.340 0.094 0.000 0.216 58 Q C -0.921 174.654 176.000 -0.708 0.000 0.916 58 Q CA 0.925 56.296 55.803 -0.720 0.000 0.911 58 Q CB 0.469 28.457 28.738 -1.251 0.000 1.035 58 Q HN 0.405 nan 8.270 nan 0.000 0.541 59 F N -0.647 119.235 119.950 -0.113 0.000 2.540 59 F HA 0.652 5.234 4.527 0.091 0.000 0.317 59 F C -0.557 175.017 175.800 -0.376 0.000 1.104 59 F CA -1.225 56.650 58.000 -0.208 0.000 0.913 59 F CB 1.898 40.792 39.000 -0.177 0.000 1.170 59 F HN -0.319 nan 8.300 nan 0.000 0.450 60 V N 2.351 122.152 119.914 -0.189 0.000 2.925 60 V HA 0.457 4.634 4.120 0.094 0.000 0.311 60 V C -1.623 174.373 176.094 -0.164 0.000 1.104 60 V CA -0.504 61.687 62.300 -0.182 0.000 0.954 60 V CB 2.281 34.067 31.823 -0.061 0.000 1.022 60 V HN 0.746 nan 8.190 nan 0.000 0.427 61 D N 4.588 124.947 120.400 -0.069 0.000 2.392 61 D HA 0.359 5.056 4.640 0.094 0.000 0.228 61 D C -0.743 175.595 176.300 0.063 0.000 1.074 61 D CA 0.020 54.025 54.000 0.008 0.000 0.838 61 D CB 1.533 42.414 40.800 0.135 0.000 1.067 61 D HN 0.625 nan 8.370 nan 0.000 0.511 62 Q N 2.471 122.297 119.800 0.044 0.000 2.292 62 Q HA 0.295 4.691 4.340 0.094 0.000 0.270 62 Q C -0.930 175.125 176.000 0.091 0.000 1.024 62 Q CA -0.691 55.182 55.803 0.117 0.000 0.768 62 Q CB 1.521 30.341 28.738 0.136 0.000 1.250 62 Q HN 0.352 nan 8.270 nan 0.000 0.447 63 S N 4.435 120.223 115.700 0.147 0.000 2.564 63 S HA 0.108 4.635 4.470 0.094 0.000 0.278 63 S C -1.828 172.774 174.600 0.003 0.000 1.333 63 S CA -0.963 57.226 58.200 -0.017 0.000 1.048 63 S CB 0.830 64.018 63.200 -0.019 0.000 0.900 63 S HN 0.554 nan 8.310 nan 0.000 0.505 64 P HA -0.099 nan 4.420 nan 0.000 0.220 64 P C 1.511 178.932 177.300 0.201 0.000 1.144 64 P CA 0.909 64.053 63.100 0.073 0.000 0.800 64 P CB -0.152 31.537 31.700 -0.018 0.000 0.772 65 G N -1.978 106.865 108.800 0.070 0.000 2.479 65 G HA2 -0.222 3.794 3.960 0.094 0.000 0.220 65 G HA3 -0.222 3.794 3.960 0.094 0.000 0.220 65 G C 0.820 175.448 174.900 -0.453 0.000 1.115 65 G CA 0.515 45.470 45.100 -0.241 0.000 0.757 65 G HN 0.233 nan 8.290 nan 0.000 0.560 66 F N 0.091 120.083 119.950 0.070 0.000 2.694 66 F HA 0.191 4.776 4.527 0.097 0.000 0.292 66 F C 2.504 178.338 175.800 0.057 0.000 1.121 66 F CA 0.807 58.841 58.000 0.056 0.000 1.352 66 F CB -0.142 38.896 39.000 0.064 0.000 1.107 66 F HN -0.052 nan 8.300 nan 0.000 0.597 67 T N -1.006 113.676 114.554 0.215 0.000 3.113 67 T HA 0.044 4.450 4.350 0.094 0.000 0.256 67 T C 2.348 177.114 174.700 0.110 0.000 1.131 67 T CA 0.865 63.047 62.100 0.136 0.000 1.074 67 T CB -0.519 68.412 68.868 0.104 0.000 0.944 67 T HN 0.354 nan 8.240 nan 0.000 0.516 68 G N 1.609 110.493 108.800 0.140 0.000 2.462 68 G HA2 -0.196 3.821 3.960 0.094 0.000 0.220 68 G HA3 -0.196 3.821 3.960 0.094 0.000 0.220 68 G C 1.709 176.669 174.900 0.100 0.000 1.121 68 G CA 0.889 46.075 45.100 0.145 0.000 0.758 68 G HN 0.521 nan 8.290 nan 0.000 0.559 69 S N -0.174 115.575 115.700 0.083 0.000 2.395 69 S HA 0.025 4.552 4.470 0.094 0.000 0.225 69 S C 2.064 176.690 174.600 0.044 0.000 1.027 69 S CA 0.586 58.824 58.200 0.062 0.000 0.965 69 S CB -0.123 63.117 63.200 0.067 0.000 0.812 69 S HN 0.224 nan 8.310 nan 0.000 0.482 70 L N 1.128 122.374 121.223 0.038 0.000 2.013 70 L HA 0.270 4.667 4.340 0.094 0.000 0.204 70 L C 0.082 176.946 176.870 -0.010 0.000 1.081 70 L CA 1.511 56.355 54.840 0.007 0.000 0.751 70 L CB -0.391 41.663 42.059 -0.009 0.000 0.901 70 L HN 0.151 nan 8.230 nan 0.000 0.440 71 I N 0.635 121.188 120.570 -0.028 0.000 2.291 71 I HA 0.160 4.387 4.170 0.094 0.000 0.292 71 I C -1.621 174.536 176.117 0.068 0.000 1.064 71 I CA -1.392 59.897 61.300 -0.019 0.000 1.269 71 I CB 0.877 38.808 38.000 -0.115 0.000 1.418 71 I HN 0.097 nan 8.210 nan 0.000 0.485 72 P HA -0.179 nan 4.420 nan 0.000 0.217 72 P C 0.778 178.181 177.300 0.172 0.000 1.150 72 P CA 1.063 64.216 63.100 0.089 0.000 0.832 72 P CB 0.066 31.783 31.700 0.028 0.000 0.787 73 E N -0.387 119.917 120.200 0.174 0.000 2.365 73 E HA 0.127 4.534 4.350 0.094 0.000 0.188 73 E C 0.922 177.792 176.600 0.451 0.000 1.102 73 E CA 0.181 56.755 56.400 0.289 0.000 0.927 73 E CB -0.544 29.226 29.700 0.116 0.000 1.073 73 E HN 0.143 nan 8.360 nan 0.000 0.467 74 A N 0.592 123.670 122.820 0.431 0.000 2.308 74 A HA 0.042 4.418 4.320 0.094 0.000 0.217 74 A C 1.829 179.656 177.584 0.406 0.000 1.216 74 A CA -0.112 52.217 52.037 0.486 0.000 0.864 74 A CB -0.017 19.210 19.000 0.379 0.000 0.902 74 A HN 0.159 nan 8.150 nan 0.000 0.499 75 Q N -0.225 119.800 119.800 0.376 0.000 2.488 75 Q HA -0.054 4.343 4.340 0.094 0.000 0.211 75 Q C 1.648 177.681 176.000 0.056 0.000 0.967 75 Q CA 0.972 56.998 55.803 0.372 0.000 0.926 75 Q CB -0.170 28.815 28.738 0.411 0.000 0.992 75 Q HN 0.573 nan 8.270 nan 0.000 0.506 76 V N -0.319 119.418 119.914 -0.294 0.000 2.469 76 V HA -0.240 3.936 4.120 0.094 0.000 0.251 76 V C 1.415 177.116 176.094 -0.655 0.000 1.064 76 V CA 1.539 63.340 62.300 -0.831 0.000 1.066 76 V CB -0.724 30.636 31.823 -0.772 0.000 0.667 76 V HN 0.310 nan 8.190 nan 0.000 0.461 77 F N -0.795 118.950 119.950 -0.342 0.000 2.771 77 F HA 0.180 4.765 4.527 0.097 0.000 0.299 77 F C 1.276 176.543 175.800 -0.890 0.000 1.177 77 F CA 0.507 58.146 58.000 -0.602 0.000 1.450 77 F CB -0.608 37.961 39.000 -0.719 0.000 1.114 77 F HN 0.148 nan 8.300 nan 0.000 0.587 78 F N -1.472 118.463 119.950 -0.024 0.000 2.764 78 F HA 0.275 4.857 4.527 0.092 0.000 0.310 78 F C 0.222 175.988 175.800 -0.058 0.000 1.124 78 F CA -0.740 57.251 58.000 -0.016 0.000 1.252 78 F CB -0.193 38.814 39.000 0.012 0.000 1.010 78 F HN -0.431 nan 8.300 nan 0.000 0.518 79 V N 3.475 123.362 119.914 -0.046 0.000 2.405 79 V HA 0.190 4.366 4.120 0.094 0.000 0.264 79 V C -1.990 174.112 176.094 0.013 0.000 1.048 79 V CA -1.820 60.450 62.300 -0.049 0.000 0.966 79 V CB 0.206 31.930 31.823 -0.165 0.000 1.015 79 V HN -0.043 nan 8.190 nan 0.000 0.477 80 P HA 0.067 nan 4.420 nan 0.000 0.265 80 P C -0.203 177.226 177.300 0.214 0.000 1.193 80 P CA 0.387 63.575 63.100 0.147 0.000 0.765 80 P CB -0.004 31.908 31.700 0.352 0.000 0.823 81 Y N -1.092 119.258 120.300 0.083 0.000 4.881 81 Y HA -0.240 4.368 4.550 0.096 0.000 0.241 81 Y C 1.366 177.258 175.900 -0.012 0.000 0.985 81 Y CA 0.293 58.417 58.100 0.041 0.000 1.976 81 Y CB -2.449 36.052 38.460 0.067 0.000 1.528 81 Y HN 0.249 nan 8.280 nan 0.000 0.581 82 L N -0.453 120.796 121.223 0.043 0.000 2.023 82 L HA 0.074 4.471 4.340 0.094 0.000 0.205 82 L C 0.953 177.757 176.870 -0.110 0.000 1.073 82 L CA 1.606 56.418 54.840 -0.046 0.000 0.745 82 L CB -0.217 41.774 42.059 -0.114 0.000 0.900 82 L HN 0.115 nan 8.230 nan 0.000 0.435 83 L N 2.000 123.145 121.223 -0.130 0.000 2.367 83 L HA 0.311 4.707 4.340 0.094 0.000 0.275 83 L C -1.828 174.986 176.870 -0.093 0.000 1.129 83 L CA -1.868 52.865 54.840 -0.177 0.000 0.839 83 L CB -0.275 41.710 42.059 -0.124 0.000 1.133 83 L HN 0.156 nan 8.230 nan 0.000 0.453 84 P HA 0.061 nan 4.420 nan 0.000 0.272 84 P C 0.223 177.540 177.300 0.030 0.000 1.240 84 P CA -0.228 62.884 63.100 0.020 0.000 0.791 84 P CB 0.842 32.616 31.700 0.122 0.000 0.978 85 T N -1.568 113.022 114.554 0.061 0.000 3.037 85 T HA -0.020 4.386 4.350 0.094 0.000 0.252 85 T C 0.520 175.257 174.700 0.061 0.000 1.073 85 T CA 0.131 62.261 62.100 0.051 0.000 1.091 85 T CB -0.551 68.348 68.868 0.052 0.000 0.935 85 T HN 0.435 nan 8.240 nan 0.000 0.488 86 D N 1.898 122.350 120.400 0.087 0.000 2.402 86 D HA -0.029 4.668 4.640 0.094 0.000 0.268 86 D C 0.951 177.315 176.300 0.108 0.000 1.294 86 D CA 0.227 54.286 54.000 0.098 0.000 0.945 86 D CB 1.130 42.008 40.800 0.130 0.000 1.112 86 D HN 0.196 nan 8.370 nan 0.000 0.517 87 Q N 2.718 122.562 119.800 0.074 0.000 2.224 87 Q HA -0.113 4.283 4.340 0.094 0.000 0.203 87 Q C 0.861 176.914 176.000 0.087 0.000 0.970 87 Q CA 1.286 57.130 55.803 0.068 0.000 0.865 87 Q CB 0.246 29.004 28.738 0.033 0.000 0.922 87 Q HN 0.510 nan 8.270 nan 0.000 0.445 88 D N -1.657 118.800 120.400 0.096 0.000 2.117 88 D HA -0.143 4.553 4.640 0.094 0.000 0.198 88 D C 1.513 177.914 176.300 0.168 0.000 0.982 88 D CA 1.327 55.394 54.000 0.112 0.000 0.828 88 D CB -0.196 40.660 40.800 0.093 0.000 0.967 88 D HN 0.375 nan 8.370 nan 0.000 0.464 89 H N -0.099 119.019 119.070 0.079 0.000 2.423 89 H HA 0.016 4.629 4.556 0.095 0.000 0.297 89 H C 1.810 177.219 175.328 0.134 0.000 1.075 89 H CA 0.842 56.943 56.048 0.088 0.000 1.342 89 H CB -0.305 29.487 29.762 0.049 0.000 1.395 89 H HN 0.063 nan 8.280 nan 0.000 0.530 90 L N 0.166 121.386 121.223 -0.005 0.000 2.093 90 L HA 0.086 4.483 4.340 0.094 0.000 0.208 90 L C 2.408 179.442 176.870 0.273 0.000 1.085 90 L CA 1.686 56.547 54.840 0.036 0.000 0.755 90 L CB -1.055 41.071 42.059 0.112 0.000 0.904 90 L HN 0.373 nan 8.230 nan 0.000 0.435 91 A N -0.546 122.420 122.820 0.244 0.000 1.930 91 A HA -0.160 4.216 4.320 0.094 0.000 0.217 91 A C 2.362 180.164 177.584 0.364 0.000 1.175 91 A CA 1.379 53.610 52.037 0.323 0.000 0.627 91 A CB -0.458 18.662 19.000 0.200 0.000 0.815 91 A HN 0.472 nan 8.150 nan 0.000 0.443 92 R N -1.931 118.714 120.500 0.242 0.000 2.148 92 R HA -0.047 4.349 4.340 0.094 0.000 0.223 92 R C 1.913 178.313 176.300 0.166 0.000 1.088 92 R CA 1.244 57.459 56.100 0.191 0.000 0.985 92 R CB -0.458 29.946 30.300 0.174 0.000 0.880 92 R HN 0.597 nan 8.270 nan 0.000 0.451 93 F N 1.156 121.099 119.950 -0.013 0.000 2.014 93 F HA -0.191 4.392 4.527 0.093 0.000 0.295 93 F C 1.757 177.520 175.800 -0.062 0.000 1.145 93 F CA 1.443 59.370 58.000 -0.122 0.000 1.178 93 F CB -0.585 38.222 39.000 -0.322 0.000 0.972 93 F HN -0.196 nan 8.300 nan 0.000 0.476 94 F N 0.868 120.811 119.950 -0.012 0.000 2.250 94 F HA -0.173 4.412 4.527 0.098 0.000 0.301 94 F C 2.458 178.129 175.800 -0.215 0.000 1.077 94 F CA 1.854 59.788 58.000 -0.110 0.000 1.348 94 F CB -0.683 38.455 39.000 0.229 0.000 1.040 94 F HN 0.032 nan 8.300 nan 0.000 0.509 95 K N 0.150 120.527 120.400 -0.037 0.000 2.098 95 K HA -0.090 4.287 4.320 0.094 0.000 0.203 95 K C 1.152 177.647 176.600 -0.175 0.000 1.051 95 K CA 1.215 57.341 56.287 -0.269 0.000 0.957 95 K CB 0.057 32.442 32.500 -0.193 0.000 0.738 95 K HN 0.019 nan 8.250 nan 0.000 0.447 96 E N 0.163 120.286 120.200 -0.129 0.000 2.499 96 E HA 0.110 4.517 4.350 0.094 0.000 0.199 96 E C -1.051 175.454 176.600 -0.157 0.000 1.016 96 E CA -0.193 56.144 56.400 -0.105 0.000 0.933 96 E CB 1.199 30.877 29.700 -0.036 0.000 1.050 96 E HN 0.016 nan 8.360 nan 0.000 0.462 97 S N 0.600 116.124 115.700 -0.294 0.000 2.474 97 S HA 0.096 4.622 4.470 0.094 0.000 0.276 97 S C 1.121 175.615 174.600 -0.177 0.000 1.227 97 S CA -0.306 57.670 58.200 -0.373 0.000 1.050 97 S CB 0.718 63.407 63.200 -0.852 0.000 0.939 97 S HN 0.190 nan 8.310 nan 0.000 0.490 98 K N 3.833 124.173 120.400 -0.100 0.000 2.211 98 K HA -0.061 4.315 4.320 0.094 0.000 0.203 98 K C 1.939 178.531 176.600 -0.013 0.000 1.050 98 K CA 1.199 57.462 56.287 -0.040 0.000 0.945 98 K CB -0.276 32.213 32.500 -0.019 0.000 0.732 98 K HN 0.747 nan 8.250 nan 0.000 0.451 99 A N 1.285 124.098 122.820 -0.011 0.000 1.872 99 A HA -0.104 4.272 4.320 0.094 0.000 0.214 99 A C 1.935 179.658 177.584 0.233 0.000 1.187 99 A CA 1.001 53.075 52.037 0.063 0.000 0.614 99 A CB -0.323 18.729 19.000 0.087 0.000 0.826 99 A HN 0.182 nan 8.150 nan 0.000 0.442 100 I N 0.579 121.256 120.570 0.179 0.000 2.202 100 I HA -0.149 4.078 4.170 0.094 0.000 0.242 100 I C 1.131 177.347 176.117 0.166 0.000 1.091 100 I CA 1.270 62.721 61.300 0.252 0.000 1.368 100 I CB -1.398 36.619 38.000 0.028 0.000 1.058 100 I HN 0.333 nan 8.210 nan 0.000 0.410 101 N N 0.387 119.117 118.700 0.050 0.000 2.280 101 N HA -0.009 4.787 4.740 0.094 0.000 0.192 101 N C 0.402 175.931 175.510 0.032 0.000 1.109 101 N CA 0.437 53.498 53.050 0.018 0.000 0.855 101 N CB 0.774 39.241 38.487 -0.033 0.000 0.974 101 N HN 0.425 nan 8.380 nan 0.000 0.482 102 D N -0.723 119.710 120.400 0.055 0.000 2.559 102 D HA 0.224 4.920 4.640 0.094 0.000 0.296 102 D C 1.710 178.040 176.300 0.049 0.000 1.118 102 D CA 0.113 54.137 54.000 0.040 0.000 0.967 102 D CB 0.314 41.124 40.800 0.016 0.000 1.607 102 D HN -0.058 nan 8.370 nan 0.000 0.493 103 M N -0.387 119.237 119.600 0.041 0.000 2.388 103 M HA 0.120 4.656 4.480 0.094 0.000 0.265 103 M C 1.015 177.289 176.300 -0.043 0.000 1.088 103 M CA 0.862 56.142 55.300 -0.033 0.000 1.134 103 M CB 0.072 32.604 32.600 -0.115 0.000 1.384 103 M HN -0.019 nan 8.290 nan 0.000 0.447 104 F N 0.941 120.949 119.950 0.097 0.000 2.335 104 F HA -0.014 4.571 4.527 0.097 0.000 0.296 104 F C 2.278 178.202 175.800 0.206 0.000 1.091 104 F CA 1.094 59.206 58.000 0.187 0.000 1.399 104 F CB -0.214 38.918 39.000 0.219 0.000 1.067 104 F HN -0.023 nan 8.300 nan 0.000 0.520 105 K N 0.251 120.809 120.400 0.262 0.000 2.032 105 K HA -0.158 4.218 4.320 0.094 0.000 0.209 105 K C -0.614 176.084 176.600 0.162 0.000 1.048 105 K CA 1.770 58.154 56.287 0.160 0.000 0.927 105 K CB -1.405 31.135 32.500 0.066 0.000 0.712 105 K HN 0.211 nan 8.250 nan 0.000 0.441 106 P HA -0.118 nan 4.420 nan 0.000 0.223 106 P C 1.207 178.571 177.300 0.108 0.000 1.151 106 P CA 1.145 64.300 63.100 0.091 0.000 0.787 106 P CB 0.077 31.808 31.700 0.052 0.000 0.788 107 L N -2.156 119.158 121.223 0.150 0.000 2.109 107 L HA -0.103 4.293 4.340 0.094 0.000 0.207 107 L C 2.758 179.705 176.870 0.127 0.000 1.086 107 L CA 1.326 56.241 54.840 0.124 0.000 0.760 107 L CB -0.921 41.212 42.059 0.123 0.000 0.910 107 L HN -0.122 nan 8.230 nan 0.000 0.437 108 Y N -0.420 119.951 120.300 0.118 0.000 2.242 108 Y HA -0.198 4.407 4.550 0.092 0.000 0.291 108 Y C 2.612 178.540 175.900 0.047 0.000 1.137 108 Y CA 1.002 59.155 58.100 0.088 0.000 1.181 108 Y CB -0.333 38.176 38.460 0.081 0.000 0.989 108 Y HN 0.138 nan 8.280 nan 0.000 0.527 109 A N 0.043 122.977 122.820 0.189 0.000 1.978 109 A HA -0.222 4.155 4.320 0.094 0.000 0.220 109 A C 1.701 179.326 177.584 0.069 0.000 1.170 109 A CA 2.038 54.137 52.037 0.103 0.000 0.636 109 A CB -0.649 18.398 19.000 0.080 0.000 0.810 109 A HN 0.345 nan 8.150 nan 0.000 0.448 110 D N -1.010 119.425 120.400 0.059 0.000 2.309 110 D HA -0.069 4.628 4.640 0.094 0.000 0.212 110 D C 1.395 177.707 176.300 0.020 0.000 0.968 110 D CA 1.094 55.113 54.000 0.031 0.000 0.882 110 D CB -0.050 40.761 40.800 0.019 0.000 0.918 110 D HN 0.444 nan 8.370 nan 0.000 0.503 111 Q N -1.124 118.690 119.800 0.023 0.000 2.172 111 Q HA 0.372 4.769 4.340 0.094 0.000 0.217 111 Q C 0.587 176.606 176.000 0.031 0.000 0.832 111 Q CA 0.119 55.930 55.803 0.014 0.000 1.010 111 Q CB 0.895 29.624 28.738 -0.015 0.000 1.133 111 Q HN 0.152 nan 8.270 nan 0.000 0.489 112 G N 0.619 109.444 108.800 0.042 0.000 2.225 112 G HA2 -0.244 3.772 3.960 0.094 0.000 0.264 112 G HA3 -0.244 3.772 3.960 0.094 0.000 0.264 112 G C -0.550 174.379 174.900 0.049 0.000 1.060 112 G CA 0.097 45.221 45.100 0.041 0.000 0.833 112 G HN 0.251 nan 8.290 nan 0.000 0.498 113 L N -0.887 120.381 121.223 0.074 0.000 2.431 113 L HA 0.634 5.030 4.340 0.094 0.000 0.266 113 L C -0.213 176.687 176.870 0.049 0.000 0.978 113 L CA -1.129 53.758 54.840 0.078 0.000 0.822 113 L CB 2.205 44.358 42.059 0.156 0.000 1.310 113 L HN 0.128 nan 8.230 nan 0.000 0.409 114 E N 2.949 123.118 120.200 -0.052 0.000 2.014 114 E HA 0.318 4.724 4.350 0.094 0.000 0.275 114 E C -1.023 175.456 176.600 -0.203 0.000 0.997 114 E CA -0.622 55.665 56.400 -0.190 0.000 0.804 114 E CB 0.976 30.395 29.700 -0.467 0.000 1.090 114 E HN 0.364 nan 8.360 nan 0.000 0.401 115 L N 5.722 126.836 121.223 -0.180 0.000 2.410 115 L HA 0.148 4.545 4.340 0.094 0.000 0.273 115 L C -0.055 176.703 176.870 -0.188 0.000 1.144 115 L CA 0.591 55.273 54.840 -0.262 0.000 0.863 115 L CB 0.336 42.143 42.059 -0.420 0.000 1.140 115 L HN 0.831 nan 8.230 nan 0.000 0.463 116 L N 3.626 124.772 121.223 -0.129 0.000 2.265 116 L HA 0.285 4.682 4.340 0.094 0.000 0.195 116 L C 0.282 177.151 176.870 -0.001 0.000 1.083 116 L CA 0.174 54.998 54.840 -0.027 0.000 0.798 116 L CB -0.132 41.972 42.059 0.076 0.000 0.989 116 L HN 0.602 nan 8.230 nan 0.000 0.472 117 N N -0.848 117.854 118.700 0.003 0.000 2.494 117 N HA 0.539 5.336 4.740 0.094 0.000 0.270 117 N C -1.295 174.207 175.510 -0.013 0.000 1.285 117 N CA -0.364 52.726 53.050 0.066 0.000 0.812 117 N CB 2.437 41.086 38.487 0.269 0.000 1.557 117 N HN -0.073 nan 8.380 nan 0.000 0.487 118 M N 1.358 120.971 119.600 0.022 0.000 2.465 118 M HA 0.567 5.103 4.480 0.094 0.000 0.316 118 M C -1.263 174.979 176.300 -0.097 0.000 1.121 118 M CA -0.844 54.364 55.300 -0.153 0.000 0.934 118 M CB 1.868 34.361 32.600 -0.178 0.000 1.692 118 M HN 0.565 nan 8.290 nan 0.000 0.444 119 F N 1.013 120.620 119.950 -0.572 0.000 2.613 119 F HA 0.913 5.493 4.527 0.089 0.000 0.310 119 F C -3.054 172.234 175.800 -0.853 0.000 1.085 119 F CA -2.543 55.059 58.000 -0.664 0.000 0.945 119 F CB 0.637 39.393 39.000 -0.407 0.000 1.298 119 F HN 0.238 nan 8.300 nan 0.000 0.455 120 P HA 0.322 nan 4.420 nan 0.000 0.278 120 P C -0.916 176.312 177.300 -0.121 0.000 1.258 120 P CA -0.122 62.762 63.100 -0.361 0.000 0.811 120 P CB 1.979 33.614 31.700 -0.108 0.000 1.063 121 E N -0.532 119.639 120.200 -0.047 0.000 2.606 121 E HA 0.356 4.762 4.350 0.094 0.000 0.224 121 E C 0.384 176.991 176.600 0.011 0.000 0.930 121 E CA -0.133 56.249 56.400 -0.029 0.000 1.125 121 E CB 0.747 30.457 29.700 0.017 0.000 1.123 121 E HN 0.787 nan 8.360 nan 0.000 0.522 122 G N 2.052 110.889 108.800 0.062 0.000 2.428 122 G HA2 -0.152 3.865 3.960 0.094 0.000 0.681 122 G HA3 -0.152 3.865 3.960 0.094 0.000 0.681 122 G C -1.042 173.931 174.900 0.121 0.000 1.340 122 G CA -0.901 44.251 45.100 0.086 0.000 0.915 122 G HN 0.062 nan 8.290 nan 0.000 0.645 123 E N -0.658 119.607 120.200 0.107 0.000 2.452 123 E HA 0.324 4.730 4.350 0.094 0.000 0.261 123 E C 1.099 177.790 176.600 0.152 0.000 0.987 123 E CA 0.158 56.621 56.400 0.105 0.000 0.926 123 E CB 0.814 30.584 29.700 0.117 0.000 0.934 123 E HN 1.329 nan 8.360 nan 0.000 0.452 124 V N 1.140 121.101 119.914 0.078 0.000 2.863 124 V HA 0.835 5.012 4.120 0.094 0.000 0.307 124 V C -0.375 175.754 176.094 0.058 0.000 1.061 124 V CA -0.241 62.116 62.300 0.095 0.000 1.024 124 V CB 1.407 33.293 31.823 0.104 0.000 1.049 124 V HN 0.708 nan 8.190 nan 0.000 0.471 125 A N 5.205 128.035 122.820 0.017 0.000 2.422 125 A HA 0.796 5.173 4.320 0.094 0.000 0.302 125 A C -0.483 177.110 177.584 0.015 0.000 1.041 125 A CA -0.943 50.981 52.037 -0.189 0.000 0.708 125 A CB 1.531 20.092 19.000 -0.733 0.000 1.257 125 A HN 0.970 nan 8.150 nan 0.000 0.414 126 M N 2.296 121.940 119.600 0.073 0.000 2.200 126 M HA 0.317 4.854 4.480 0.094 0.000 0.355 126 M C 0.240 176.622 176.300 0.137 0.000 1.283 126 M CA 0.204 55.659 55.300 0.258 0.000 1.124 126 M CB 0.850 33.639 32.600 0.315 0.000 1.625 126 M HN 0.753 nan 8.290 nan 0.000 0.463 127 T N 0.065 114.689 114.554 0.116 0.000 2.791 127 T HA 0.684 5.090 4.350 0.094 0.000 0.288 127 T C -0.162 174.551 174.700 0.020 0.000 0.999 127 T CA -0.819 61.317 62.100 0.059 0.000 0.952 127 T CB 1.065 69.949 68.868 0.026 0.000 0.938 127 T HN 0.775 nan 8.240 nan 0.000 0.444 128 T N -0.182 114.439 114.554 0.111 0.000 2.864 128 T HA 0.547 4.954 4.350 0.094 0.000 0.289 128 T C 0.503 175.310 174.700 0.177 0.000 1.082 128 T CA -1.187 60.977 62.100 0.108 0.000 1.009 128 T CB 1.994 70.966 68.868 0.173 0.000 1.234 128 T HN 0.589 nan 8.240 nan 0.000 0.526 129 K N -0.066 120.423 120.400 0.149 0.000 2.358 129 K HA 0.241 4.618 4.320 0.094 0.000 0.197 129 K C 0.340 177.111 176.600 0.285 0.000 1.025 129 K CA -0.270 56.146 56.287 0.215 0.000 1.104 129 K CB 0.207 32.760 32.500 0.089 0.000 0.855 129 K HN 0.749 nan 8.250 nan 0.000 0.531 130 T N -0.069 114.556 114.554 0.119 0.000 2.887 130 T HA 0.403 4.809 4.350 0.094 0.000 0.288 130 T C -3.043 171.396 174.700 -0.436 0.000 1.021 130 T CA -2.736 59.303 62.100 -0.102 0.000 1.000 130 T CB 1.985 70.831 68.868 -0.037 0.000 1.034 130 T HN -0.258 nan 8.240 nan 0.000 0.467 131 P HA 0.263 nan 4.420 nan 0.000 0.265 131 P C -0.897 176.245 177.300 -0.264 0.000 1.193 131 P CA -0.377 62.260 63.100 -0.772 0.000 0.765 131 P CB 0.408 31.776 31.700 -0.554 0.000 0.823 132 V N 4.018 123.853 119.914 -0.132 0.000 2.326 132 V HA 0.187 4.363 4.120 0.094 0.000 0.281 132 V C 0.785 176.904 176.094 0.041 0.000 1.015 132 V CA 0.134 62.439 62.300 0.007 0.000 0.823 132 V CB 0.969 32.838 31.823 0.076 0.000 1.009 132 V HN 0.580 nan 8.190 nan 0.000 0.436 133 T N 1.712 116.297 114.554 0.052 0.000 3.056 133 T HA 0.139 4.546 4.350 0.094 0.000 0.243 133 T C 0.827 175.606 174.700 0.132 0.000 0.995 133 T CA 0.826 62.969 62.100 0.073 0.000 1.091 133 T CB 0.669 69.557 68.868 0.034 0.000 0.990 133 T HN 0.734 nan 8.240 nan 0.000 0.464 134 T N -1.416 113.198 114.554 0.099 0.000 2.742 134 T HA 0.352 4.759 4.350 0.094 0.000 0.282 134 T C 1.097 175.754 174.700 -0.072 0.000 1.025 134 T CA -0.594 61.536 62.100 0.049 0.000 1.020 134 T CB 0.934 69.784 68.868 -0.030 0.000 1.317 134 T HN 0.066 nan 8.240 nan 0.000 0.538 135 c N 1.338 119.703 118.600 -0.391 0.000 2.435 135 c HA 0.009 4.635 4.570 0.094 0.000 0.279 135 c C 3.074 177.061 174.090 -0.172 0.000 1.321 135 c CA 1.065 57.102 56.329 -0.486 0.000 1.752 135 c CB -1.558 40.564 42.510 -0.646 0.000 1.959 135 c HN 1.012 nan 8.230 nan 0.000 0.500 136 S N 0.588 116.218 115.700 -0.117 0.000 2.555 136 S HA -0.088 4.438 4.470 0.094 0.000 0.230 136 S C 0.929 175.516 174.600 -0.022 0.000 0.978 136 S CA 1.121 59.288 58.200 -0.055 0.000 0.934 136 S CB -0.435 62.736 63.200 -0.048 0.000 0.766 136 S HN 0.518 nan 8.310 nan 0.000 0.533 137 D N 1.504 121.896 120.400 -0.013 0.000 2.347 137 D HA 0.168 4.864 4.640 0.094 0.000 0.215 137 D C 1.455 177.776 176.300 0.034 0.000 0.976 137 D CA 0.434 54.438 54.000 0.006 0.000 0.884 137 D CB -0.113 40.691 40.800 0.005 0.000 0.915 137 D HN 0.414 nan 8.370 nan 0.000 0.526 138 L N 0.232 121.485 121.223 0.050 0.000 2.509 138 L HA 0.035 4.431 4.340 0.094 0.000 0.222 138 L C 0.499 177.419 176.870 0.084 0.000 1.123 138 L CA -0.176 54.720 54.840 0.094 0.000 0.856 138 L CB 0.023 42.149 42.059 0.112 0.000 0.985 138 L HN -0.172 nan 8.230 nan 0.000 0.456 139 D N 2.252 122.680 120.400 0.047 0.000 2.570 139 D HA -0.132 4.564 4.640 0.094 0.000 0.243 139 D C 0.341 176.671 176.300 0.050 0.000 1.171 139 D CA 0.730 54.754 54.000 0.040 0.000 0.879 139 D CB 0.192 41.002 40.800 0.018 0.000 1.143 139 D HN 0.215 nan 8.370 nan 0.000 0.511 140 E N 0.701 120.935 120.200 0.057 0.000 2.389 140 E HA -0.167 4.239 4.350 0.094 0.000 0.243 140 E C -0.835 175.807 176.600 0.070 0.000 1.154 140 E CA 0.024 56.458 56.400 0.056 0.000 0.723 140 E CB -1.088 28.634 29.700 0.038 0.000 1.261 140 E HN 0.170 nan 8.360 nan 0.000 0.390 141 V N 1.235 121.212 119.914 0.106 0.000 2.370 141 V HA 0.141 4.317 4.120 0.094 0.000 0.283 141 V C 0.520 176.709 176.094 0.158 0.000 1.023 141 V CA -0.469 61.912 62.300 0.134 0.000 0.857 141 V CB 1.597 33.540 31.823 0.200 0.000 0.985 141 V HN 0.127 nan 8.190 nan 0.000 0.443 142 K N 4.970 125.429 120.400 0.098 0.000 2.294 142 K HA 0.234 4.611 4.320 0.094 0.000 0.288 142 K C -0.777 175.869 176.600 0.075 0.000 1.072 142 K CA 0.227 56.562 56.287 0.079 0.000 0.960 142 K CB 0.090 32.607 32.500 0.028 0.000 1.043 142 K HN 0.501 nan 8.250 nan 0.000 0.455 143 F N 3.891 123.817 119.950 -0.040 0.000 2.361 143 F HA 0.214 4.799 4.527 0.097 0.000 0.364 143 F C 0.555 176.275 175.800 -0.134 0.000 1.117 143 F CA -0.896 57.040 58.000 -0.106 0.000 1.071 143 F CB 0.551 39.447 39.000 -0.174 0.000 1.188 143 F HN 0.313 nan 8.300 nan 0.000 0.464 144 R N 4.473 124.863 120.500 -0.183 0.000 2.643 144 R HA 0.472 4.868 4.340 0.094 0.000 0.270 144 R C -1.610 174.696 176.300 0.010 0.000 1.061 144 R CA 0.229 56.286 56.100 -0.072 0.000 1.107 144 R CB 1.049 31.289 30.300 -0.100 0.000 0.999 144 R HN 0.594 nan 8.270 nan 0.000 0.460 145 V N 4.874 124.820 119.914 0.055 0.000 3.120 145 V HA 0.273 4.449 4.120 0.094 0.000 0.303 145 V C -0.088 176.033 176.094 0.045 0.000 1.238 145 V CA -0.835 61.498 62.300 0.054 0.000 1.008 145 V CB 2.587 34.427 31.823 0.028 0.000 1.064 145 V HN 0.836 nan 8.190 nan 0.000 0.434 146 M N 2.220 121.793 119.600 -0.044 0.000 2.232 146 M HA 0.195 4.731 4.480 0.094 0.000 0.321 146 M C 0.692 176.910 176.300 -0.137 0.000 1.101 146 M CA 0.241 55.435 55.300 -0.177 0.000 1.181 146 M CB 0.818 33.071 32.600 -0.579 0.000 1.432 146 M HN 0.825 nan 8.290 nan 0.000 0.457 147 T N -0.008 114.542 114.554 -0.007 0.000 3.945 147 T HA 0.351 4.758 4.350 0.094 0.000 0.306 147 T C -0.632 174.076 174.700 0.014 0.000 1.475 147 T CA -0.727 61.424 62.100 0.085 0.000 1.177 147 T CB -1.347 67.664 68.868 0.238 0.000 1.272 147 T HN 0.781 nan 8.240 nan 0.000 0.930 148 N N 0.365 119.011 118.700 -0.090 0.000 2.308 148 N HA 0.505 5.301 4.740 0.094 0.000 0.283 148 N C -2.657 172.815 175.510 -0.063 0.000 1.105 148 N CA -2.057 50.952 53.050 -0.068 0.000 0.840 148 N CB 1.839 40.270 38.487 -0.094 0.000 1.633 148 N HN -0.198 nan 8.380 nan 0.000 0.476 149 P HA -0.168 nan 4.420 nan 0.000 0.215 149 P C 1.257 178.565 177.300 0.013 0.000 1.157 149 P CA 0.726 63.835 63.100 0.014 0.000 0.874 149 P CB 0.210 31.932 31.700 0.037 0.000 0.790 150 L N -1.426 119.821 121.223 0.039 0.000 2.109 150 L HA -0.080 4.316 4.340 0.094 0.000 0.207 150 L C 2.183 179.057 176.870 0.006 0.000 1.086 150 L CA 1.373 56.251 54.840 0.064 0.000 0.760 150 L CB -1.275 40.886 42.059 0.171 0.000 0.910 150 L HN -0.139 nan 8.230 nan 0.000 0.437 151 L N -1.373 119.791 121.223 -0.099 0.000 2.083 151 L HA -0.151 4.246 4.340 0.094 0.000 0.209 151 L C 2.317 179.194 176.870 0.012 0.000 1.083 151 L CA 1.633 56.392 54.840 -0.135 0.000 0.752 151 L CB -0.535 41.216 42.059 -0.513 0.000 0.899 151 L HN 0.089 nan 8.230 nan 0.000 0.433 152 V N -0.457 119.451 119.914 -0.011 0.000 2.343 152 V HA -0.215 3.962 4.120 0.094 0.000 0.247 152 V C 2.565 178.674 176.094 0.024 0.000 1.051 152 V CA 1.669 63.990 62.300 0.034 0.000 1.036 152 V CB -0.674 31.159 31.823 0.017 0.000 0.654 152 V HN 0.440 nan 8.190 nan 0.000 0.451 153 E N 0.115 120.307 120.200 -0.013 0.000 2.204 153 E HA -0.118 4.288 4.350 0.094 0.000 0.194 153 E C 2.470 178.981 176.600 -0.149 0.000 0.989 153 E CA 1.226 57.596 56.400 -0.049 0.000 0.824 153 E CB -0.246 29.438 29.700 -0.027 0.000 0.756 153 E HN 0.563 nan 8.360 nan 0.000 0.477 154 S N 0.359 115.935 115.700 -0.205 0.000 2.356 154 S HA -0.139 4.387 4.470 0.094 0.000 0.223 154 S C 1.779 175.835 174.600 -0.907 0.000 1.032 154 S CA 1.029 58.890 58.200 -0.565 0.000 1.005 154 S CB -0.327 62.599 63.200 -0.457 0.000 0.867 154 S HN 0.332 nan 8.310 nan 0.000 0.449 155 Y N 1.433 121.525 120.300 -0.347 0.000 2.516 155 Y HA 0.149 4.757 4.550 0.096 0.000 0.291 155 Y C 2.234 178.076 175.900 -0.098 0.000 1.131 155 Y CA 0.453 58.454 58.100 -0.165 0.000 1.281 155 Y CB -0.026 38.381 38.460 -0.088 0.000 1.013 155 Y HN 0.118 nan 8.280 nan 0.000 0.554 156 K N -0.173 120.221 120.400 -0.011 0.000 2.057 156 K HA -0.098 4.278 4.320 0.094 0.000 0.206 156 K C 2.267 178.828 176.600 -0.065 0.000 1.050 156 K CA 1.028 57.306 56.287 -0.015 0.000 0.935 156 K CB -0.213 32.275 32.500 -0.019 0.000 0.715 156 K HN 0.240 nan 8.250 nan 0.000 0.439 157 A N 0.389 123.100 122.820 -0.182 0.000 2.067 157 A HA -0.094 4.283 4.320 0.094 0.000 0.219 157 A C 1.580 179.097 177.584 -0.110 0.000 1.158 157 A CA 1.049 52.972 52.037 -0.190 0.000 0.661 157 A CB -0.383 18.447 19.000 -0.283 0.000 0.801 157 A HN 0.157 nan 8.150 nan 0.000 0.452 158 F N -1.066 118.804 119.950 -0.134 0.000 2.512 158 F HA 0.291 4.874 4.527 0.093 0.000 0.296 158 F C 2.081 177.794 175.800 -0.145 0.000 1.110 158 F CA 0.375 58.265 58.000 -0.184 0.000 1.446 158 F CB -0.399 38.473 39.000 -0.214 0.000 1.092 158 F HN 0.381 nan 8.300 nan 0.000 0.554 159 G N -0.757 108.100 108.800 0.095 0.000 2.192 159 G HA2 -0.026 3.991 3.960 0.094 0.000 0.193 159 G HA3 -0.026 3.991 3.960 0.094 0.000 0.193 159 G C 0.478 175.426 174.900 0.079 0.000 0.999 159 G CA -0.126 45.005 45.100 0.051 0.000 0.659 159 G HN 0.590 nan 8.290 nan 0.000 0.503 160 A N -0.141 122.758 122.820 0.132 0.000 2.246 160 A HA 0.785 5.161 4.320 0.094 0.000 0.291 160 A C 0.527 178.188 177.584 0.128 0.000 1.103 160 A CA 0.773 52.900 52.037 0.150 0.000 0.844 160 A CB 0.555 19.674 19.000 0.198 0.000 1.136 160 A HN 0.755 nan 8.150 nan 0.000 0.500 161 T N 2.827 117.460 114.554 0.131 0.000 2.947 161 T HA 0.490 4.896 4.350 0.094 0.000 0.337 161 T C -2.723 172.048 174.700 0.118 0.000 1.139 161 T CA -0.878 61.283 62.100 0.102 0.000 0.992 161 T CB 0.553 69.466 68.868 0.076 0.000 1.043 161 T HN 0.393 nan 8.240 nan 0.000 0.498 162 P HA 0.331 nan 4.420 nan 0.000 0.275 162 P C -0.564 176.783 177.300 0.079 0.000 1.227 162 P CA -0.354 62.814 63.100 0.114 0.000 0.781 162 P CB 0.505 32.273 31.700 0.114 0.000 0.906 163 T N 3.563 118.159 114.554 0.070 0.000 2.864 163 T HA 0.412 4.818 4.350 0.094 0.000 0.299 163 T C -2.755 171.973 174.700 0.046 0.000 1.011 163 T CA -1.848 60.281 62.100 0.047 0.000 0.975 163 T CB 1.054 69.941 68.868 0.030 0.000 0.962 163 T HN 0.158 nan 8.240 nan 0.000 0.448 164 P HA 0.492 nan 4.420 nan 0.000 0.281 164 P C -0.949 176.398 177.300 0.078 0.000 1.286 164 P CA -0.340 62.798 63.100 0.063 0.000 0.772 164 P CB 0.426 32.160 31.700 0.057 0.000 0.862 165 L N 5.879 127.168 121.223 0.109 0.000 2.455 165 L HA 0.500 4.897 4.340 0.094 0.000 0.264 165 L C -2.526 174.465 176.870 0.202 0.000 0.968 165 L CA -2.598 52.310 54.840 0.113 0.000 0.827 165 L CB 2.879 44.972 42.059 0.057 0.000 1.317 165 L HN 0.114 nan 8.230 nan 0.000 0.407 166 P HA -0.051 nan 4.420 nan 0.000 0.271 166 P C 0.193 177.646 177.300 0.254 0.000 1.218 166 P CA -0.265 62.973 63.100 0.230 0.000 0.780 166 P CB 0.709 32.475 31.700 0.111 0.000 0.901 167 W N 3.463 124.863 121.300 0.167 0.000 2.321 167 W HA -0.191 4.488 4.660 0.032 0.000 0.306 167 W C 1.664 178.263 176.519 0.132 0.000 1.217 167 W CA 2.151 59.581 57.345 0.142 0.000 1.257 167 W CB -0.895 28.616 29.460 0.085 0.000 1.145 167 W HN 0.534 nan 8.180 nan 0.000 0.509 168 G N 0.384 109.253 108.800 0.114 0.000 2.516 168 G HA2 -0.304 3.712 3.960 0.094 0.000 0.221 168 G HA3 -0.304 3.712 3.960 0.094 0.000 0.221 168 G C 1.192 176.021 174.900 -0.118 0.000 1.107 168 G CA 1.097 46.225 45.100 0.046 0.000 0.747 168 G HN 0.472 nan 8.290 nan 0.000 0.567 169 E N -0.824 119.290 120.200 -0.143 0.000 2.498 169 E HA 0.165 4.571 4.350 0.094 0.000 0.203 169 E C 2.245 178.718 176.600 -0.213 0.000 1.013 169 E CA -0.334 55.987 56.400 -0.132 0.000 0.927 169 E CB 0.661 30.324 29.700 -0.062 0.000 1.012 169 E HN 0.284 nan 8.360 nan 0.000 0.482 170 V N 0.528 120.201 119.914 -0.402 0.000 2.323 170 V HA -0.260 3.917 4.120 0.094 0.000 0.244 170 V C 1.916 177.773 176.094 -0.395 0.000 1.041 170 V CA 1.689 63.715 62.300 -0.456 0.000 1.025 170 V CB -0.516 30.860 31.823 -0.746 0.000 0.656 170 V HN 0.344 nan 8.190 nan 0.000 0.451 171 Y N 1.840 121.807 120.300 -0.555 0.000 2.097 171 Y HA -0.172 4.446 4.550 0.114 0.000 0.282 171 Y C 2.448 178.205 175.900 -0.239 0.000 1.152 171 Y CA 2.056 59.941 58.100 -0.358 0.000 1.136 171 Y CB -0.799 37.467 38.460 -0.323 0.000 0.975 171 Y HN 0.219 nan 8.280 nan 0.000 0.498 172 G N -0.831 107.982 108.800 0.022 0.000 2.440 172 G HA2 -0.268 3.749 3.960 0.094 0.000 0.218 172 G HA3 -0.268 3.749 3.960 0.094 0.000 0.218 172 G C 1.843 176.692 174.900 -0.085 0.000 1.154 172 G CA 0.825 45.924 45.100 -0.002 0.000 0.767 172 G HN 0.615 nan 8.290 nan 0.000 0.552 173 G N 0.749 109.478 108.800 -0.119 0.000 2.418 173 G HA2 -0.122 3.894 3.960 0.094 0.000 0.217 173 G HA3 -0.122 3.894 3.960 0.094 0.000 0.217 173 G C 1.814 176.628 174.900 -0.143 0.000 1.158 173 G CA 0.714 45.744 45.100 -0.117 0.000 0.771 173 G HN 0.423 nan 8.290 nan 0.000 0.545 174 L N -0.181 120.918 121.223 -0.208 0.000 2.056 174 L HA -0.105 4.291 4.340 0.094 0.000 0.207 174 L C 2.993 179.728 176.870 -0.225 0.000 1.078 174 L CA 1.591 56.290 54.840 -0.235 0.000 0.749 174 L CB -0.413 41.454 42.059 -0.320 0.000 0.901 174 L HN 0.314 nan 8.230 nan 0.000 0.433 175 Q N -0.141 119.500 119.800 -0.265 0.000 2.096 175 Q HA -0.214 4.183 4.340 0.094 0.000 0.204 175 Q C 1.800 177.734 176.000 -0.110 0.000 0.982 175 Q CA 2.221 57.904 55.803 -0.201 0.000 0.850 175 Q CB 0.019 28.665 28.738 -0.153 0.000 0.901 175 Q HN 0.573 nan 8.270 nan 0.000 0.422 176 T N -2.710 111.790 114.554 -0.090 0.000 3.107 176 T HA 0.101 4.507 4.350 0.094 0.000 0.249 176 T C 0.429 175.094 174.700 -0.058 0.000 1.096 176 T CA 0.428 62.492 62.100 -0.060 0.000 1.012 176 T CB -0.056 68.784 68.868 -0.046 0.000 0.977 176 T HN 0.515 nan 8.240 nan 0.000 0.527 177 N N -0.146 118.508 118.700 -0.075 0.000 2.741 177 N HA -0.163 4.634 4.740 0.094 0.000 0.250 177 N C 0.572 176.051 175.510 -0.050 0.000 1.115 177 N CA 0.792 53.804 53.050 -0.063 0.000 0.724 177 N CB -1.835 36.626 38.487 -0.044 0.000 1.090 177 N HN 0.390 nan 8.380 nan 0.000 0.558 178 V N -0.517 119.363 119.914 -0.057 0.000 2.951 178 V HA 0.089 4.265 4.120 0.094 0.000 0.255 178 V C 1.287 177.353 176.094 -0.048 0.000 1.088 178 V CA 1.622 63.895 62.300 -0.044 0.000 1.109 178 V CB -0.724 31.074 31.823 -0.042 0.000 0.724 178 V HN 0.486 nan 8.190 nan 0.000 0.471 179 I N -2.970 117.556 120.570 -0.073 0.000 2.828 179 I HA 0.631 4.857 4.170 0.094 0.000 0.302 179 I C -0.010 176.047 176.117 -0.101 0.000 1.101 179 I CA -0.777 60.472 61.300 -0.085 0.000 1.031 179 I CB 2.205 40.135 38.000 -0.117 0.000 1.231 179 I HN -0.247 nan 8.210 nan 0.000 0.427 180 Q N 2.501 122.244 119.800 -0.094 0.000 2.189 180 Q HA 0.472 4.869 4.340 0.094 0.000 0.223 180 Q C 0.183 176.099 176.000 -0.141 0.000 0.828 180 Q CA -0.046 55.710 55.803 -0.078 0.000 0.967 180 Q CB 1.775 30.508 28.738 -0.007 0.000 1.139 180 Q HN 0.945 nan 8.270 nan 0.000 0.497 181 G N -0.345 108.256 108.800 -0.332 0.000 2.718 181 G HA2 0.605 4.621 3.960 0.094 0.000 0.295 181 G HA3 0.605 4.621 3.960 0.094 0.000 0.295 181 G C -1.858 172.246 174.900 -1.327 0.000 1.421 181 G CA -0.329 44.285 45.100 -0.811 0.000 0.902 181 G HN -0.131 nan 8.290 nan 0.000 0.501 182 Q N -0.029 118.937 119.800 -1.389 0.000 2.522 182 Q HA 0.445 4.842 4.340 0.094 0.000 0.285 182 Q C -1.824 174.053 176.000 -0.205 0.000 0.982 182 Q CA -0.569 54.822 55.803 -0.685 0.000 0.805 182 Q CB 2.598 31.192 28.738 -0.239 0.000 1.457 182 Q HN 0.861 nan 8.270 nan 0.000 0.394 183 E N 2.251 122.539 120.200 0.147 0.000 2.275 183 E HA 0.755 5.161 4.350 0.094 0.000 0.270 183 E C -1.074 175.689 176.600 0.272 0.000 0.882 183 E CA -0.756 55.843 56.400 0.331 0.000 0.758 183 E CB 2.020 32.064 29.700 0.574 0.000 1.195 183 E HN 0.501 nan 8.360 nan 0.000 0.419 184 N N 1.785 120.610 118.700 0.209 0.000 3.127 184 N HA 0.339 5.136 4.740 0.094 0.000 0.239 184 N C -2.921 172.646 175.510 0.096 0.000 1.407 184 N CA -1.540 51.584 53.050 0.122 0.000 0.891 184 N CB 2.236 40.770 38.487 0.079 0.000 1.447 184 N HN 0.366 nan 8.380 nan 0.000 0.507 185 P HA 0.093 nan 4.420 nan 0.000 0.271 185 P C 0.458 177.844 177.300 0.144 0.000 1.233 185 P CA 0.173 63.362 63.100 0.149 0.000 0.789 185 P CB 0.508 32.358 31.700 0.250 0.000 0.951 186 T N 0.389 115.084 114.554 0.236 0.000 2.821 186 T HA -0.124 4.283 4.350 0.094 0.000 0.267 186 T C 1.466 176.291 174.700 0.208 0.000 1.046 186 T CA 1.662 63.896 62.100 0.223 0.000 1.139 186 T CB -0.894 68.136 68.868 0.270 0.000 0.871 186 T HN 0.540 nan 8.240 nan 0.000 0.454 187 F N 0.938 120.969 119.950 0.134 0.000 2.134 187 F HA 0.033 4.616 4.527 0.092 0.000 0.299 187 F C 1.892 177.834 175.800 0.237 0.000 1.097 187 F CA 0.642 58.740 58.000 0.163 0.000 1.264 187 F CB -0.976 38.094 39.000 0.117 0.000 1.001 187 F HN 0.121 nan 8.300 nan 0.000 0.479 188 F N 0.989 120.133 119.950 -1.343 0.000 2.335 188 F HA 0.183 4.757 4.527 0.079 0.000 0.296 188 F C 1.715 177.236 175.800 -0.465 0.000 1.091 188 F CA 1.025 58.260 58.000 -1.275 0.000 1.399 188 F CB -0.239 37.899 39.000 -1.437 0.000 1.067 188 F HN -0.031 nan 8.300 nan 0.000 0.520 189 L N -0.881 120.250 121.223 -0.153 0.000 2.492 189 L HA -0.116 4.280 4.340 0.094 0.000 0.223 189 L C 1.838 178.785 176.870 0.128 0.000 1.132 189 L CA 0.492 55.326 54.840 -0.010 0.000 0.850 189 L CB -0.648 41.468 42.059 0.095 0.000 0.966 189 L HN 0.255 nan 8.230 nan 0.000 0.454 190 Y N -0.170 120.137 120.300 0.012 0.000 2.262 190 Y HA -0.147 4.465 4.550 0.104 0.000 0.295 190 Y C 2.821 178.777 175.900 0.093 0.000 1.121 190 Y CA 1.287 59.467 58.100 0.133 0.000 1.144 190 Y CB -0.183 38.313 38.460 0.061 0.000 1.043 190 Y HN 0.072 nan 8.280 nan 0.000 0.528 191 S N -0.430 115.177 115.700 -0.156 0.000 2.374 191 S HA -0.212 4.315 4.470 0.094 0.000 0.227 191 S C 1.848 176.239 174.600 -0.348 0.000 1.037 191 S CA 2.294 60.332 58.200 -0.271 0.000 1.024 191 S CB -1.085 62.003 63.200 -0.186 0.000 0.861 191 S HN 0.708 nan 8.310 nan 0.000 0.456 192 T N -1.214 113.089 114.554 -0.417 0.000 3.129 192 T HA 0.279 4.686 4.350 0.094 0.000 0.251 192 T C 0.407 175.012 174.700 -0.158 0.000 1.117 192 T CA 0.072 61.998 62.100 -0.290 0.000 1.034 192 T CB -0.274 68.438 68.868 -0.260 0.000 0.968 192 T HN 0.404 nan 8.240 nan 0.000 0.526 193 K N -0.066 120.203 120.400 -0.218 0.000 3.016 193 K HA -0.196 4.180 4.320 0.094 0.000 0.262 193 K C 0.670 177.052 176.600 -0.363 0.000 1.043 193 K CA 0.591 56.614 56.287 -0.440 0.000 0.761 193 K CB -2.473 29.774 32.500 -0.422 0.000 1.230 193 K HN 0.459 nan 8.250 nan 0.000 0.485 194 I N 0.972 121.492 120.570 -0.082 0.000 2.916 194 I HA -0.224 4.003 4.170 0.094 0.000 0.267 194 I C 2.079 178.139 176.117 -0.095 0.000 1.263 194 I CA 0.947 62.224 61.300 -0.038 0.000 1.471 194 I CB -0.214 37.833 38.000 0.079 0.000 1.089 194 I HN 0.383 nan 8.210 nan 0.000 0.468 195 Y N -0.942 119.362 120.300 0.006 0.000 2.509 195 Y HA 0.017 4.625 4.550 0.097 0.000 0.293 195 Y C 1.916 177.800 175.900 -0.026 0.000 1.133 195 Y CA 0.609 58.706 58.100 -0.005 0.000 1.283 195 Y CB -1.310 37.170 38.460 0.034 0.000 1.001 195 Y HN 0.212 nan 8.280 nan 0.000 0.555 196 E N 0.721 120.689 120.200 -0.386 0.000 2.274 196 E HA -0.065 4.342 4.350 0.094 0.000 0.194 196 E C 1.318 177.808 176.600 -0.183 0.000 0.996 196 E CA 1.416 57.677 56.400 -0.232 0.000 0.840 196 E CB 0.108 29.678 29.700 -0.217 0.000 0.772 196 E HN 0.565 nan 8.360 nan 0.000 0.491 197 V N -2.014 117.734 119.914 -0.276 0.000 3.159 197 V HA 0.245 4.422 4.120 0.094 0.000 0.333 197 V C 0.121 176.091 176.094 -0.206 0.000 1.424 197 V CA -0.197 61.918 62.300 -0.309 0.000 1.125 197 V CB 0.078 31.541 31.823 -0.600 0.000 1.075 197 V HN 0.043 nan 8.190 nan 0.000 0.482 198 T N -4.034 110.447 114.554 -0.120 0.000 2.865 198 T HA 0.601 5.008 4.350 0.094 0.000 0.294 198 T C -0.280 174.399 174.700 -0.035 0.000 1.119 198 T CA -0.179 61.887 62.100 -0.057 0.000 1.007 198 T CB 2.757 71.605 68.868 -0.033 0.000 1.225 198 T HN 0.060 nan 8.240 nan 0.000 0.515 199 D N -0.983 119.401 120.400 -0.027 0.000 2.469 199 D HA 0.156 4.853 4.640 0.094 0.000 0.240 199 D C -0.621 175.436 176.300 -0.405 0.000 1.087 199 D CA 0.639 54.511 54.000 -0.213 0.000 0.876 199 D CB 0.628 41.274 40.800 -0.257 0.000 1.160 199 D HN 0.528 nan 8.370 nan 0.000 0.497 200 Y N 0.497 120.817 120.300 0.034 0.000 2.391 200 Y HA 0.490 5.096 4.550 0.094 0.000 0.341 200 Y C -0.026 175.895 175.900 0.035 0.000 0.965 200 Y CA -0.759 57.366 58.100 0.042 0.000 1.067 200 Y CB 2.118 40.607 38.460 0.047 0.000 1.199 200 Y HN -0.335 nan 8.280 nan 0.000 0.450 201 I N 3.081 123.747 120.570 0.159 0.000 2.404 201 I HA 0.481 4.707 4.170 0.094 0.000 0.293 201 I C -0.689 175.456 176.117 0.046 0.000 0.992 201 I CA -0.435 60.901 61.300 0.060 0.000 1.149 201 I CB 1.844 39.861 38.000 0.028 0.000 1.315 201 I HN 0.592 nan 8.210 nan 0.000 0.446 202 T N 4.752 119.272 114.554 -0.057 0.000 2.841 202 T HA 0.421 4.827 4.350 0.094 0.000 0.285 202 T C -0.867 173.722 174.700 -0.184 0.000 0.991 202 T CA -0.527 61.551 62.100 -0.036 0.000 0.966 202 T CB 0.675 69.548 68.868 0.008 0.000 0.962 202 T HN 0.156 nan 8.240 nan 0.000 0.438 203 Y N 1.640 121.956 120.300 0.027 0.000 2.594 203 Y HA 0.496 5.103 4.550 0.094 0.000 0.342 203 Y C 1.133 177.008 175.900 -0.041 0.000 1.010 203 Y CA -0.914 57.194 58.100 0.013 0.000 1.270 203 Y CB 0.807 39.280 38.460 0.023 0.000 1.125 203 Y HN 0.891 nan 8.280 nan 0.000 0.513 204 A N 2.261 125.080 122.820 -0.002 0.000 2.147 204 A HA 0.346 4.723 4.320 0.094 0.000 0.211 204 A C 1.971 179.573 177.584 0.029 0.000 1.160 204 A CA 0.612 52.560 52.037 -0.147 0.000 0.781 204 A CB -0.582 18.069 19.000 -0.581 0.000 0.842 204 A HN 1.155 nan 8.150 nan 0.000 0.475 205 G N 0.265 109.101 108.800 0.060 0.000 2.179 205 G HA2 -0.368 3.649 3.960 0.094 0.000 0.257 205 G HA3 -0.368 3.649 3.960 0.094 0.000 0.257 205 G C 0.757 175.496 174.900 -0.269 0.000 1.010 205 G CA 0.955 46.062 45.100 0.012 0.000 0.736 205 G HN 1.097 nan 8.290 nan 0.000 0.513 206 H N -0.544 118.209 119.070 -0.530 0.000 2.495 206 H HA 0.128 4.740 4.556 0.093 0.000 0.287 206 H C 0.695 175.707 175.328 -0.526 0.000 1.033 206 H CA 1.183 56.606 56.048 -1.043 0.000 1.307 206 H CB 0.402 29.801 29.762 -0.605 0.000 1.401 206 H HN 0.600 nan 8.280 nan 0.000 0.555 207 N N -0.186 118.033 118.700 -0.802 0.000 2.598 207 N HA 0.105 4.901 4.740 0.094 0.000 0.263 207 N C -1.717 173.642 175.510 -0.251 0.000 1.254 207 N CA -0.640 52.129 53.050 -0.469 0.000 0.863 207 N CB 2.164 40.398 38.487 -0.422 0.000 1.586 207 N HN 0.073 nan 8.380 nan 0.000 0.491 208 N N 1.780 120.406 118.700 -0.124 0.000 2.362 208 N HA 0.276 5.072 4.740 0.094 0.000 0.298 208 N C -1.425 174.076 175.510 -0.015 0.000 1.048 208 N CA -0.274 52.764 53.050 -0.020 0.000 0.858 208 N CB 1.094 39.594 38.487 0.022 0.000 1.218 208 N HN 0.385 nan 8.380 nan 0.000 0.488 209 F N 2.729 122.628 119.950 -0.085 0.000 2.502 209 F HA 0.083 4.670 4.527 0.099 0.000 0.371 209 F C 0.963 176.612 175.800 -0.252 0.000 1.083 209 F CA -0.047 57.877 58.000 -0.127 0.000 1.174 209 F CB 0.393 39.346 39.000 -0.078 0.000 1.096 209 F HN 0.285 nan 8.300 nan 0.000 0.545 210 T N 2.483 116.651 114.554 -0.643 0.000 2.925 210 T HA 0.653 5.060 4.350 0.094 0.000 0.285 210 T C -0.306 173.911 174.700 -0.805 0.000 1.021 210 T CA -0.542 61.131 62.100 -0.711 0.000 1.042 210 T CB 1.842 70.246 68.868 -0.774 0.000 1.037 210 T HN 0.678 nan 8.240 nan 0.000 0.481 211 T N -0.002 114.058 114.554 -0.824 0.000 2.843 211 T HA 0.714 5.120 4.350 0.094 0.000 0.302 211 T C -1.739 172.512 174.700 -0.748 0.000 1.232 211 T CA -0.306 61.376 62.100 -0.696 0.000 1.009 211 T CB 1.322 69.838 68.868 -0.587 0.000 1.254 211 T HN 1.305 nan 8.240 nan 0.000 0.504 212 A N 1.789 124.323 122.820 -0.478 0.000 2.414 212 A HA 0.806 5.183 4.320 0.094 0.000 0.306 212 A C -1.329 176.112 177.584 -0.238 0.000 1.054 212 A CA -0.558 51.261 52.037 -0.362 0.000 0.724 212 A CB 1.845 20.663 19.000 -0.303 0.000 1.267 212 A HN 0.765 nan 8.150 nan 0.000 0.418 213 V N 3.774 123.575 119.914 -0.189 0.000 2.448 213 V HA 0.719 4.896 4.120 0.094 0.000 0.295 213 V C 0.052 176.084 176.094 -0.104 0.000 1.025 213 V CA -0.274 61.951 62.300 -0.125 0.000 0.859 213 V CB 1.269 33.033 31.823 -0.098 0.000 0.988 213 V HN 1.036 nan 8.190 nan 0.000 0.431 214 M N 3.721 123.275 119.600 -0.076 0.000 2.667 214 M HA 1.011 5.547 4.480 0.094 0.000 0.286 214 M C -1.100 175.201 176.300 0.002 0.000 1.270 214 M CA -0.815 54.454 55.300 -0.053 0.000 0.826 214 M CB 2.476 35.045 32.600 -0.052 0.000 1.743 214 M HN 0.556 nan 8.290 nan 0.000 0.460 215 A N 1.468 124.268 122.820 -0.033 0.000 2.380 215 A HA 0.537 4.913 4.320 0.094 0.000 0.315 215 A C -0.737 176.798 177.584 -0.081 0.000 1.101 215 A CA -0.805 51.155 52.037 -0.129 0.000 0.771 215 A CB 1.264 20.174 19.000 -0.150 0.000 1.287 215 A HN 0.923 nan 8.150 nan 0.000 0.436 216 N N 1.287 119.933 118.700 -0.090 0.000 2.365 216 N HA -0.080 4.717 4.740 0.094 0.000 0.265 216 N C 0.862 176.415 175.510 0.071 0.000 1.288 216 N CA 0.509 53.554 53.050 -0.007 0.000 0.869 216 N CB 0.773 39.240 38.487 -0.034 0.000 1.071 216 N HN 0.785 nan 8.380 nan 0.000 0.480 217 K N 3.525 123.955 120.400 0.051 0.000 2.057 217 K HA -0.148 4.229 4.320 0.094 0.000 0.206 217 K C 0.554 177.207 176.600 0.089 0.000 1.050 217 K CA 1.176 57.504 56.287 0.068 0.000 0.935 217 K CB 0.157 32.687 32.500 0.050 0.000 0.715 217 K HN 0.542 nan 8.250 nan 0.000 0.439 218 D N 0.366 120.809 120.400 0.072 0.000 2.104 218 D HA -0.196 4.500 4.640 0.094 0.000 0.194 218 D C 1.699 178.039 176.300 0.066 0.000 0.994 218 D CA 1.077 55.114 54.000 0.062 0.000 0.830 218 D CB -0.373 40.461 40.800 0.056 0.000 0.959 218 D HN 0.210 nan 8.370 nan 0.000 0.452 219 F N 0.950 120.860 119.950 -0.067 0.000 2.069 219 F HA -0.293 4.293 4.527 0.097 0.000 0.298 219 F C 2.381 178.106 175.800 -0.125 0.000 1.113 219 F CA 1.337 59.259 58.000 -0.129 0.000 1.214 219 F CB -0.916 37.941 39.000 -0.238 0.000 0.978 219 F HN -0.035 nan 8.300 nan 0.000 0.474 220 Y N 1.361 121.369 120.300 -0.486 0.000 2.165 220 Y HA -0.228 4.378 4.550 0.094 0.000 0.286 220 Y C 2.114 177.813 175.900 -0.336 0.000 1.155 220 Y CA 2.220 60.001 58.100 -0.532 0.000 1.164 220 Y CB -0.734 37.581 38.460 -0.242 0.000 0.978 220 Y HN 0.106 nan 8.280 nan 0.000 0.513 221 D N -0.643 119.706 120.400 -0.086 0.000 2.310 221 D HA -0.072 4.625 4.640 0.094 0.000 0.212 221 D C 2.183 178.386 176.300 -0.162 0.000 0.965 221 D CA 1.218 55.163 54.000 -0.093 0.000 0.879 221 D CB -0.611 40.200 40.800 0.018 0.000 0.921 221 D HN 0.530 nan 8.370 nan 0.000 0.510 222 G N -0.156 108.523 108.800 -0.202 0.000 2.572 222 G HA2 0.029 4.045 3.960 0.094 0.000 0.216 222 G HA3 0.029 4.045 3.960 0.094 0.000 0.216 222 G C 0.729 175.512 174.900 -0.196 0.000 1.133 222 G CA -0.091 44.917 45.100 -0.152 0.000 0.791 222 G HN 0.194 nan 8.290 nan 0.000 0.538 223 L N 1.751 122.760 121.223 -0.358 0.000 2.436 223 L HA 0.301 4.697 4.340 0.094 0.000 0.265 223 L C 1.120 177.873 176.870 -0.196 0.000 1.168 223 L CA -0.690 53.967 54.840 -0.305 0.000 0.815 223 L CB 1.119 42.875 42.059 -0.504 0.000 1.109 223 L HN 0.157 nan 8.230 nan 0.000 0.462 224 S N 0.872 116.520 115.700 -0.086 0.000 2.600 224 S HA 0.232 4.759 4.470 0.094 0.000 0.265 224 S C 1.094 175.650 174.600 -0.072 0.000 1.325 224 S CA -0.208 57.963 58.200 -0.049 0.000 1.002 224 S CB 1.375 64.582 63.200 0.012 0.000 0.921 224 S HN 0.704 nan 8.310 nan 0.000 0.554 225 A N 0.969 123.761 122.820 -0.047 0.000 1.978 225 A HA -0.101 4.276 4.320 0.094 0.000 0.220 225 A C 1.994 179.570 177.584 -0.013 0.000 1.170 225 A CA 1.846 53.860 52.037 -0.038 0.000 0.636 225 A CB -1.023 17.967 19.000 -0.016 0.000 0.810 225 A HN 0.904 nan 8.150 nan 0.000 0.448 226 E N 0.085 120.289 120.200 0.007 0.000 2.072 226 E HA -0.102 4.304 4.350 0.094 0.000 0.190 226 E C 1.585 178.219 176.600 0.055 0.000 0.982 226 E CA 1.161 57.581 56.400 0.032 0.000 0.803 226 E CB -0.152 29.572 29.700 0.039 0.000 0.755 226 E HN 0.512 nan 8.360 nan 0.000 0.453 227 D N 0.397 120.835 120.400 0.064 0.000 2.117 227 D HA -0.137 4.560 4.640 0.094 0.000 0.198 227 D C 1.892 178.222 176.300 0.050 0.000 0.982 227 D CA 0.918 54.988 54.000 0.117 0.000 0.828 227 D CB -0.093 40.796 40.800 0.148 0.000 0.967 227 D HN 0.248 nan 8.370 nan 0.000 0.464 228 Q N 0.084 119.828 119.800 -0.094 0.000 2.084 228 Q HA -0.209 4.187 4.340 0.094 0.000 0.202 228 Q C 2.159 178.204 176.000 0.076 0.000 0.978 228 Q CA 1.197 56.898 55.803 -0.170 0.000 0.844 228 Q CB -0.093 28.436 28.738 -0.348 0.000 0.898 228 Q HN 0.169 nan 8.270 nan 0.000 0.426 229 Q N 0.857 120.694 119.800 0.062 0.000 2.084 229 Q HA -0.180 4.216 4.340 0.094 0.000 0.202 229 Q C 1.928 177.988 176.000 0.100 0.000 0.978 229 Q CA 1.138 56.993 55.803 0.086 0.000 0.844 229 Q CB -0.286 28.485 28.738 0.054 0.000 0.898 229 Q HN 0.342 nan 8.270 nan 0.000 0.426 230 L N -0.696 120.587 121.223 0.100 0.000 2.043 230 L HA -0.176 4.221 4.340 0.094 0.000 0.212 230 L C 2.008 178.948 176.870 0.117 0.000 1.075 230 L CA 1.605 56.503 54.840 0.096 0.000 0.752 230 L CB -0.575 41.558 42.059 0.124 0.000 0.891 230 L HN 0.155 nan 8.230 nan 0.000 0.432 231 V N -0.507 119.537 119.914 0.217 0.000 2.261 231 V HA -0.274 3.903 4.120 0.094 0.000 0.246 231 V C 2.672 178.958 176.094 0.319 0.000 1.047 231 V CA 1.793 64.292 62.300 0.332 0.000 1.015 231 V CB -0.722 31.420 31.823 0.532 0.000 0.642 231 V HN 0.523 nan 8.190 nan 0.000 0.446 232 Q N 0.087 120.049 119.800 0.269 0.000 2.096 232 Q HA -0.190 4.207 4.340 0.094 0.000 0.204 232 Q C 2.173 178.259 176.000 0.143 0.000 0.982 232 Q CA 1.465 57.391 55.803 0.205 0.000 0.850 232 Q CB -0.753 28.086 28.738 0.167 0.000 0.901 232 Q HN 0.639 nan 8.270 nan 0.000 0.422 233 N N 0.589 119.350 118.700 0.101 0.000 2.084 233 N HA -0.117 4.679 4.740 0.094 0.000 0.190 233 N C 1.678 177.205 175.510 0.028 0.000 1.030 233 N CA 1.480 54.560 53.050 0.050 0.000 0.849 233 N CB -0.211 38.289 38.487 0.023 0.000 1.012 233 N HN 0.261 nan 8.380 nan 0.000 0.423 234 A N 0.880 123.703 122.820 0.005 0.000 1.969 234 A HA 0.089 4.466 4.320 0.094 0.000 0.218 234 A C 2.354 180.003 177.584 0.108 0.000 1.169 234 A CA 1.696 53.675 52.037 -0.098 0.000 0.635 234 A CB -0.581 18.135 19.000 -0.472 0.000 0.810 234 A HN 0.325 nan 8.150 nan 0.000 0.445 235 A N -0.470 122.529 122.820 0.299 0.000 1.898 235 A HA 0.016 4.392 4.320 0.094 0.000 0.216 235 A C 2.100 179.798 177.584 0.190 0.000 1.181 235 A CA 1.627 53.862 52.037 0.330 0.000 0.620 235 A CB -0.574 18.634 19.000 0.347 0.000 0.819 235 A HN 0.652 nan 8.150 nan 0.000 0.442 236 L N -0.307 120.995 121.223 0.131 0.000 2.093 236 L HA 0.003 4.400 4.340 0.094 0.000 0.208 236 L C 2.584 179.507 176.870 0.089 0.000 1.085 236 L CA 2.061 56.958 54.840 0.095 0.000 0.755 236 L CB -0.660 41.428 42.059 0.048 0.000 0.904 236 L HN 0.324 nan 8.230 nan 0.000 0.435 237 A N -0.652 122.185 122.820 0.028 0.000 1.930 237 A HA 0.009 4.386 4.320 0.094 0.000 0.217 237 A C 2.420 179.967 177.584 -0.061 0.000 1.175 237 A CA 1.430 53.456 52.037 -0.017 0.000 0.627 237 A CB -0.981 17.979 19.000 -0.066 0.000 0.815 237 A HN 0.533 nan 8.150 nan 0.000 0.443 238 A N -1.495 121.229 122.820 -0.161 0.000 1.930 238 A HA -0.062 4.315 4.320 0.094 0.000 0.217 238 A C 2.096 179.498 177.584 -0.303 0.000 1.175 238 A CA 1.482 53.266 52.037 -0.422 0.000 0.627 238 A CB -0.776 17.624 19.000 -1.000 0.000 0.815 238 A HN 0.705 nan 8.150 nan 0.000 0.443 239 Y N 1.118 121.322 120.300 -0.160 0.000 2.114 239 Y HA -0.260 4.347 4.550 0.095 0.000 0.284 239 Y C 1.997 177.875 175.900 -0.036 0.000 1.143 239 Y CA 2.163 60.251 58.100 -0.020 0.000 1.135 239 Y CB -0.123 38.386 38.460 0.081 0.000 0.980 239 Y HN 0.336 nan 8.280 nan 0.000 0.499 240 D N -1.083 119.462 120.400 0.241 0.000 2.149 240 D HA -0.228 4.468 4.640 0.094 0.000 0.198 240 D C 1.919 178.237 176.300 0.031 0.000 0.990 240 D CA 1.960 56.053 54.000 0.156 0.000 0.839 240 D CB -0.531 40.360 40.800 0.152 0.000 0.948 240 D HN 0.531 nan 8.370 nan 0.000 0.460 241 H N 0.194 119.208 119.070 -0.092 0.000 2.389 241 H HA -0.024 4.588 4.556 0.092 0.000 0.299 241 H C 1.784 177.034 175.328 -0.131 0.000 1.081 241 H CA 1.992 57.972 56.048 -0.112 0.000 1.345 241 H CB -0.051 29.621 29.762 -0.151 0.000 1.393 241 H HN -0.052 nan 8.280 nan 0.000 0.520 242 T N 0.473 114.885 114.554 -0.237 0.000 2.812 242 T HA -0.135 4.272 4.350 0.094 0.000 0.264 242 T C 2.250 176.801 174.700 -0.247 0.000 1.042 242 T CA 1.679 63.604 62.100 -0.292 0.000 1.140 242 T CB -0.575 68.050 68.868 -0.404 0.000 0.870 242 T HN 0.403 nan 8.240 nan 0.000 0.445 243 V N 0.622 120.344 119.914 -0.321 0.000 2.392 243 V HA -0.129 4.048 4.120 0.094 0.000 0.249 243 V C 2.430 178.441 176.094 -0.139 0.000 1.059 243 V CA 1.309 63.462 62.300 -0.244 0.000 1.051 243 V CB -1.517 30.137 31.823 -0.282 0.000 0.658 243 V HN 0.312 nan 8.190 nan 0.000 0.455 244 V N 0.117 119.955 119.914 -0.127 0.000 2.261 244 V HA -0.275 3.902 4.120 0.094 0.000 0.246 244 V C 2.473 178.499 176.094 -0.113 0.000 1.047 244 V CA 2.756 64.996 62.300 -0.099 0.000 1.015 244 V CB -1.128 30.644 31.823 -0.086 0.000 0.642 244 V HN 0.675 nan 8.190 nan 0.000 0.446 245 Y N 2.182 122.318 120.300 -0.274 0.000 2.128 245 Y HA -0.345 4.260 4.550 0.092 0.000 0.284 245 Y C 2.715 178.498 175.900 -0.195 0.000 1.154 245 Y CA 2.354 60.303 58.100 -0.251 0.000 1.149 245 Y CB -0.405 37.856 38.460 -0.331 0.000 0.976 245 Y HN 0.488 nan 8.280 nan 0.000 0.505 246 Q N -0.033 119.647 119.800 -0.200 0.000 2.291 246 Q HA -0.164 4.233 4.340 0.094 0.000 0.205 246 Q C 1.849 177.701 176.000 -0.247 0.000 0.970 246 Q CA 1.833 57.466 55.803 -0.284 0.000 0.876 246 Q CB -0.530 28.110 28.738 -0.163 0.000 0.935 246 Q HN 0.599 nan 8.270 nan 0.000 0.455 247 Q N 0.309 119.997 119.800 -0.187 0.000 2.046 247 Q HA -0.183 4.213 4.340 0.094 0.000 0.200 247 Q C 2.182 178.085 176.000 -0.161 0.000 0.975 247 Q CA 1.620 57.344 55.803 -0.132 0.000 0.836 247 Q CB -0.051 28.635 28.738 -0.087 0.000 0.896 247 Q HN 0.484 nan 8.270 nan 0.000 0.428 248 Q N 0.085 119.755 119.800 -0.217 0.000 2.096 248 Q HA -0.208 4.189 4.340 0.094 0.000 0.204 248 Q C 1.894 177.744 176.000 -0.249 0.000 0.982 248 Q CA 1.765 57.435 55.803 -0.221 0.000 0.850 248 Q CB -0.254 28.337 28.738 -0.245 0.000 0.901 248 Q HN 0.436 nan 8.270 nan 0.000 0.422 249 A N 0.369 122.967 122.820 -0.370 0.000 1.845 249 A HA -0.170 4.207 4.320 0.094 0.000 0.215 249 A C 2.279 179.799 177.584 -0.107 0.000 1.195 249 A CA 1.875 53.745 52.037 -0.278 0.000 0.616 249 A CB -1.342 17.437 19.000 -0.368 0.000 0.832 249 A HN 0.459 nan 8.150 nan 0.000 0.443 250 A N -0.673 122.103 122.820 -0.075 0.000 1.986 250 A HA -0.064 4.312 4.320 0.094 0.000 0.220 250 A C 1.863 179.419 177.584 -0.045 0.000 1.171 250 A CA 2.445 54.478 52.037 -0.008 0.000 0.640 250 A CB -1.567 17.434 19.000 0.002 0.000 0.811 250 A HN 0.791 nan 8.150 nan 0.000 0.451 251 D N -2.685 117.668 120.400 -0.079 0.000 2.349 251 D HA 0.355 5.051 4.640 0.094 0.000 0.224 251 D C 1.355 177.602 176.300 -0.087 0.000 1.029 251 D CA 1.893 55.843 54.000 -0.083 0.000 0.879 251 D CB -0.652 40.100 40.800 -0.081 0.000 0.906 251 D HN 0.711 nan 8.370 nan 0.000 0.528 252 T N -1.812 112.686 114.554 -0.094 0.000 3.051 252 T HA 0.159 4.566 4.350 0.094 0.000 0.254 252 T C 1.707 176.328 174.700 -0.132 0.000 0.916 252 T CA 0.413 62.450 62.100 -0.106 0.000 0.894 252 T CB 0.242 69.045 68.868 -0.109 0.000 1.251 252 T HN 0.091 nan 8.240 nan 0.000 0.517 253 E N 1.131 121.258 120.200 -0.122 0.000 2.150 253 E HA -0.027 4.379 4.350 0.094 0.000 0.193 253 E C 2.083 178.561 176.600 -0.204 0.000 0.985 253 E CA 0.727 57.012 56.400 -0.191 0.000 0.814 253 E CB -0.034 29.633 29.700 -0.056 0.000 0.752 253 E HN 0.489 nan 8.360 nan 0.000 0.466 254 L N 1.210 122.382 121.223 -0.085 0.000 2.083 254 L HA -0.095 4.302 4.340 0.094 0.000 0.209 254 L C 2.213 179.023 176.870 -0.100 0.000 1.083 254 L CA 1.818 56.631 54.840 -0.045 0.000 0.752 254 L CB -0.603 41.463 42.059 0.012 0.000 0.899 254 L HN 0.021 nan 8.230 nan 0.000 0.433 255 A N -0.935 121.813 122.820 -0.120 0.000 2.019 255 A HA -0.227 4.149 4.320 0.094 0.000 0.219 255 A C 2.330 179.821 177.584 -0.156 0.000 1.164 255 A CA 1.888 53.855 52.037 -0.117 0.000 0.644 255 A CB -0.451 18.488 19.000 -0.102 0.000 0.805 255 A HN 0.527 nan 8.150 nan 0.000 0.449 256 K N -0.614 119.630 120.400 -0.259 0.000 2.167 256 K HA 0.139 4.516 4.320 0.094 0.000 0.203 256 K C 1.681 178.119 176.600 -0.270 0.000 1.052 256 K CA 0.960 57.045 56.287 -0.337 0.000 0.956 256 K CB -0.206 31.868 32.500 -0.710 0.000 0.735 256 K HN 0.513 nan 8.250 nan 0.000 0.451 257 I N 1.003 121.402 120.570 -0.284 0.000 2.179 257 I HA -0.297 3.929 4.170 0.094 0.000 0.242 257 I C 2.323 178.280 176.117 -0.267 0.000 1.088 257 I CA 1.404 62.505 61.300 -0.331 0.000 1.357 257 I CB -0.201 37.668 38.000 -0.218 0.000 1.051 257 I HN 0.182 nan 8.210 nan 0.000 0.409 258 M N -0.331 119.179 119.600 -0.150 0.000 2.296 258 M HA -0.170 4.367 4.480 0.094 0.000 0.265 258 M C 2.224 178.479 176.300 -0.075 0.000 1.064 258 M CA 1.288 56.533 55.300 -0.091 0.000 1.109 258 M CB -0.353 32.212 32.600 -0.058 0.000 1.396 258 M HN 0.221 nan 8.290 nan 0.000 0.430 259 E N 0.710 120.860 120.200 -0.083 0.000 2.072 259 E HA -0.098 4.309 4.350 0.094 0.000 0.190 259 E C 1.898 178.486 176.600 -0.020 0.000 0.982 259 E CA 1.410 57.783 56.400 -0.045 0.000 0.803 259 E CB 0.139 29.813 29.700 -0.044 0.000 0.755 259 E HN 0.440 nan 8.360 nan 0.000 0.453 260 A N 0.596 123.397 122.820 -0.031 0.000 2.016 260 A HA -0.019 4.358 4.320 0.094 0.000 0.217 260 A C 1.430 179.042 177.584 0.047 0.000 1.162 260 A CA 0.654 52.711 52.037 0.033 0.000 0.662 260 A CB 0.130 19.184 19.000 0.090 0.000 0.812 260 A HN 0.016 nan 8.150 nan 0.000 0.450 261 K N 0.064 120.446 120.400 -0.030 0.000 2.701 261 K HA 0.256 4.632 4.320 0.094 0.000 0.212 261 K C -2.468 174.123 176.600 -0.016 0.000 1.035 261 K CA -1.651 54.650 56.287 0.023 0.000 1.048 261 K CB 1.624 34.189 32.500 0.109 0.000 1.234 261 K HN 0.022 nan 8.250 nan 0.000 0.540 262 P HA -0.120 nan 4.420 nan 0.000 0.223 262 P C 0.027 177.318 177.300 -0.015 0.000 1.151 262 P CA 1.036 64.128 63.100 -0.014 0.000 0.787 262 P CB 0.438 32.135 31.700 -0.006 0.000 0.788 263 E N -0.898 119.294 120.200 -0.014 0.000 2.347 263 E HA -0.013 4.393 4.350 0.094 0.000 0.196 263 E C 0.983 177.549 176.600 -0.056 0.000 1.008 263 E CA 0.039 56.422 56.400 -0.028 0.000 0.852 263 E CB -0.793 28.891 29.700 -0.027 0.000 0.783 263 E HN 0.156 nan 8.360 nan 0.000 0.505 264 M N 1.550 121.121 119.600 -0.049 0.000 2.248 264 M HA -0.070 4.466 4.480 0.094 0.000 0.343 264 M C -0.361 175.896 176.300 -0.071 0.000 1.243 264 M CA 0.548 55.806 55.300 -0.070 0.000 1.025 264 M CB 0.482 33.065 32.600 -0.028 0.000 1.759 264 M HN -0.172 nan 8.290 nan 0.000 0.452 265 Q N 3.521 123.242 119.800 -0.132 0.000 2.398 265 Q HA 0.520 4.916 4.340 0.094 0.000 0.251 265 Q C -1.698 174.352 176.000 0.083 0.000 0.999 265 Q CA -0.260 55.520 55.803 -0.038 0.000 0.874 265 Q CB 0.775 29.450 28.738 -0.106 0.000 1.215 265 Q HN 0.587 nan 8.270 nan 0.000 0.470 266 V N 4.164 124.140 119.914 0.103 0.000 2.334 266 V HA 0.482 4.659 4.120 0.094 0.000 0.281 266 V C -0.385 175.809 176.094 0.166 0.000 1.016 266 V CA -0.616 61.773 62.300 0.149 0.000 0.832 266 V CB 1.534 33.444 31.823 0.144 0.000 0.999 266 V HN 0.765 nan 8.190 nan 0.000 0.439 267 T N 4.167 118.836 114.554 0.191 0.000 2.779 267 T HA 0.478 4.884 4.350 0.094 0.000 0.280 267 T C -0.420 174.406 174.700 0.209 0.000 0.987 267 T CA -0.418 61.781 62.100 0.165 0.000 0.966 267 T CB 1.904 70.853 68.868 0.135 0.000 0.933 267 T HN 0.438 nan 8.240 nan 0.000 0.442 268 V N 6.273 126.288 119.914 0.168 0.000 2.334 268 V HA 0.471 4.648 4.120 0.094 0.000 0.281 268 V C -0.355 175.797 176.094 0.097 0.000 1.016 268 V CA -0.958 61.440 62.300 0.164 0.000 0.832 268 V CB 0.097 31.965 31.823 0.077 0.000 0.999 268 V HN 0.787 nan 8.190 nan 0.000 0.439 269 L N 6.635 127.910 121.223 0.088 0.000 2.453 269 L HA 0.331 4.728 4.340 0.094 0.000 0.272 269 L C 1.168 178.073 176.870 0.058 0.000 1.182 269 L CA -0.014 54.864 54.840 0.063 0.000 0.858 269 L CB 0.796 42.878 42.059 0.039 0.000 1.120 269 L HN 0.781 nan 8.230 nan 0.000 0.474 270 T N -2.279 112.307 114.554 0.052 0.000 2.813 270 T HA 0.036 4.442 4.350 0.094 0.000 0.297 270 T C 0.850 175.578 174.700 0.046 0.000 1.036 270 T CA -0.784 61.341 62.100 0.043 0.000 1.044 270 T CB 0.974 69.862 68.868 0.034 0.000 0.993 270 T HN 0.534 nan 8.240 nan 0.000 0.535 271 D N 0.108 120.529 120.400 0.035 0.000 2.149 271 D HA -0.155 4.542 4.640 0.094 0.000 0.198 271 D C 1.794 178.108 176.300 0.024 0.000 0.990 271 D CA 1.436 55.451 54.000 0.025 0.000 0.839 271 D CB -0.148 40.659 40.800 0.011 0.000 0.948 271 D HN 0.879 nan 8.370 nan 0.000 0.460 272 E N 0.779 120.994 120.200 0.025 0.000 2.058 272 E HA -0.232 4.174 4.350 0.094 0.000 0.194 272 E C 1.866 178.491 176.600 0.042 0.000 0.997 272 E CA 1.118 57.533 56.400 0.025 0.000 0.801 272 E CB 0.079 29.792 29.700 0.021 0.000 0.746 272 E HN 0.314 nan 8.360 nan 0.000 0.450 273 Q N -0.465 119.372 119.800 0.061 0.000 2.311 273 Q HA -0.021 4.375 4.340 0.094 0.000 0.203 273 Q C 1.965 178.070 176.000 0.174 0.000 0.954 273 Q CA 0.649 56.510 55.803 0.097 0.000 0.885 273 Q CB 0.149 28.944 28.738 0.094 0.000 0.963 273 Q HN 0.158 nan 8.270 nan 0.000 0.471 274 R N 0.153 120.743 120.500 0.150 0.000 2.299 274 R HA -0.001 4.395 4.340 0.094 0.000 0.197 274 R C 2.356 178.763 176.300 0.178 0.000 0.971 274 R CA 0.783 57.017 56.100 0.223 0.000 1.030 274 R CB 0.078 30.445 30.300 0.112 0.000 0.932 274 R HN 0.237 nan 8.270 nan 0.000 0.477 275 S N 0.887 116.634 115.700 0.079 0.000 2.365 275 S HA -0.267 4.260 4.470 0.094 0.000 0.225 275 S C 2.423 177.019 174.600 -0.006 0.000 1.039 275 S CA 1.515 59.720 58.200 0.008 0.000 1.033 275 S CB -0.963 62.234 63.200 -0.005 0.000 0.887 275 S HN 0.642 nan 8.310 nan 0.000 0.447 276 c N 0.019 118.596 118.600 -0.038 0.000 2.432 276 c HA 0.191 4.817 4.570 0.094 0.000 0.280 276 c C 2.241 176.237 174.090 -0.155 0.000 1.353 276 c CA -0.090 56.150 56.329 -0.149 0.000 1.766 276 c CB -2.092 40.254 42.510 -0.274 0.000 1.924 276 c HN 0.430 nan 8.230 nan 0.000 0.509 277 F N 1.833 121.785 119.950 0.003 0.000 2.206 277 F HA 0.088 4.672 4.527 0.095 0.000 0.298 277 F C 2.673 178.592 175.800 0.198 0.000 1.090 277 F CA 1.572 59.629 58.000 0.094 0.000 1.323 277 F CB -0.414 38.580 39.000 -0.012 0.000 1.028 277 F HN 0.114 nan 8.300 nan 0.000 0.492 278 K N 0.137 120.582 120.400 0.075 0.000 2.288 278 K HA -0.116 4.261 4.320 0.094 0.000 0.201 278 K C 1.784 178.377 176.600 -0.012 0.000 1.048 278 K CA 0.986 57.169 56.287 -0.173 0.000 0.956 278 K CB -0.154 32.099 32.500 -0.413 0.000 0.746 278 K HN 0.328 nan 8.250 nan 0.000 0.461 279 E N 0.497 120.705 120.200 0.013 0.000 2.106 279 E HA -0.133 4.274 4.350 0.094 0.000 0.192 279 E C 1.909 178.532 176.600 0.037 0.000 0.984 279 E CA 0.891 57.296 56.400 0.009 0.000 0.806 279 E CB 0.007 29.699 29.700 -0.014 0.000 0.750 279 E HN 0.300 nan 8.360 nan 0.000 0.458 280 A N 1.166 124.039 122.820 0.089 0.000 2.066 280 A HA 0.026 4.403 4.320 0.094 0.000 0.218 280 A C 2.290 179.918 177.584 0.073 0.000 1.157 280 A CA 1.186 53.268 52.037 0.074 0.000 0.670 280 A CB -0.303 18.773 19.000 0.126 0.000 0.804 280 A HN 0.269 nan 8.150 nan 0.000 0.453 281 A N -0.087 122.830 122.820 0.162 0.000 1.972 281 A HA 0.194 4.571 4.320 0.094 0.000 0.219 281 A C 2.389 180.026 177.584 0.088 0.000 1.169 281 A CA 1.806 53.948 52.037 0.176 0.000 0.635 281 A CB -0.698 18.480 19.000 0.298 0.000 0.810 281 A HN 0.921 nan 8.150 nan 0.000 0.446 282 A N 0.662 123.517 122.820 0.058 0.000 1.930 282 A HA -0.082 4.295 4.320 0.094 0.000 0.215 282 A C 1.948 179.550 177.584 0.029 0.000 1.176 282 A CA 1.459 53.518 52.037 0.037 0.000 0.632 282 A CB -0.474 18.539 19.000 0.022 0.000 0.819 282 A HN 0.763 nan 8.150 nan 0.000 0.445 283 E N -0.335 119.875 120.200 0.017 0.000 2.216 283 E HA -0.037 4.369 4.350 0.094 0.000 0.192 283 E C 1.473 178.077 176.600 0.007 0.000 0.988 283 E CA 1.109 57.514 56.400 0.007 0.000 0.834 283 E CB -0.322 29.373 29.700 -0.008 0.000 0.772 283 E HN 0.235 nan 8.360 nan 0.000 0.479 284 V N 1.654 121.568 119.914 -0.000 0.000 2.358 284 V HA -0.235 3.941 4.120 0.094 0.000 0.246 284 V C 2.445 178.578 176.094 0.065 0.000 1.047 284 V CA 2.155 64.457 62.300 0.003 0.000 1.035 284 V CB -0.509 31.288 31.823 -0.043 0.000 0.658 284 V HN 0.357 nan 8.190 nan 0.000 0.452 285 E N 0.411 120.651 120.200 0.066 0.000 2.077 285 E HA -0.229 4.178 4.350 0.094 0.000 0.193 285 E C 2.230 178.916 176.600 0.144 0.000 0.989 285 E CA 1.397 57.859 56.400 0.104 0.000 0.800 285 E CB -0.255 29.484 29.700 0.065 0.000 0.746 285 E HN 0.561 nan 8.360 nan 0.000 0.452 286 A N 1.170 124.040 122.820 0.083 0.000 1.933 286 A HA -0.183 4.193 4.320 0.094 0.000 0.218 286 A C 2.074 179.692 177.584 0.055 0.000 1.175 286 A CA 1.307 53.379 52.037 0.059 0.000 0.628 286 A CB -0.338 18.680 19.000 0.030 0.000 0.814 286 A HN 0.060 nan 8.150 nan 0.000 0.444 287 K N -1.217 119.222 120.400 0.065 0.000 2.097 287 K HA -0.103 4.274 4.320 0.094 0.000 0.205 287 K C 1.713 178.362 176.600 0.081 0.000 1.050 287 K CA 1.301 57.621 56.287 0.055 0.000 0.938 287 K CB -0.539 31.989 32.500 0.046 0.000 0.718 287 K HN 0.584 nan 8.250 nan 0.000 0.442 288 F N 2.085 122.033 119.950 -0.004 0.000 2.171 288 F HA -0.192 4.391 4.527 0.094 0.000 0.300 288 F C 1.833 177.629 175.800 -0.006 0.000 1.090 288 F CA 1.042 59.042 58.000 0.001 0.000 1.293 288 F CB -0.089 38.913 39.000 0.004 0.000 1.013 288 F HN -0.148 nan 8.300 nan 0.000 0.486 289 I N 0.784 121.275 120.570 -0.132 0.000 2.226 289 I HA -0.248 3.978 4.170 0.094 0.000 0.245 289 I C 2.253 178.246 176.117 -0.207 0.000 1.100 289 I CA 1.448 62.619 61.300 -0.214 0.000 1.374 289 I CB -1.546 36.429 38.000 -0.042 0.000 1.057 289 I HN 0.311 nan 8.210 nan 0.000 0.413 290 E N 0.272 120.399 120.200 -0.122 0.000 2.110 290 E HA -0.187 4.220 4.350 0.094 0.000 0.193 290 E C 2.341 178.872 176.600 -0.116 0.000 0.988 290 E CA 1.174 57.519 56.400 -0.093 0.000 0.804 290 E CB -0.069 29.602 29.700 -0.048 0.000 0.745 290 E HN 0.457 nan 8.360 nan 0.000 0.458 291 M N 0.131 119.645 119.600 -0.144 0.000 2.160 291 M HA -0.086 4.451 4.480 0.094 0.000 0.264 291 M C 2.397 178.595 176.300 -0.170 0.000 1.073 291 M CA 1.642 56.867 55.300 -0.124 0.000 1.142 291 M CB -0.113 32.442 32.600 -0.074 0.000 1.358 291 M HN 0.144 nan 8.290 nan 0.000 0.422 292 T N -2.559 111.805 114.554 -0.315 0.000 3.086 292 T HA 0.428 4.835 4.350 0.094 0.000 0.250 292 T C 1.046 175.601 174.700 -0.241 0.000 1.074 292 T CA 0.213 62.131 62.100 -0.303 0.000 0.988 292 T CB -0.198 68.376 68.868 -0.490 0.000 0.988 292 T HN 0.573 nan 8.240 nan 0.000 0.530 293 G N 2.845 111.513 108.800 -0.220 0.000 2.645 293 G HA2 -0.295 3.721 3.960 0.094 0.000 0.246 293 G HA3 -0.295 3.721 3.960 0.094 0.000 0.246 293 G C 0.240 175.051 174.900 -0.149 0.000 1.322 293 G CA 0.143 45.153 45.100 -0.151 0.000 0.898 293 G HN 0.508 nan 8.290 nan 0.000 0.573 294 D N -0.314 120.026 120.400 -0.100 0.000 2.348 294 D HA -0.001 4.695 4.640 0.094 0.000 0.216 294 D C 2.201 178.454 176.300 -0.079 0.000 0.970 294 D CA 1.732 55.684 54.000 -0.080 0.000 0.889 294 D CB -0.326 40.441 40.800 -0.055 0.000 0.912 294 D HN 0.639 nan 8.370 nan 0.000 0.524 295 S N 0.369 116.015 115.700 -0.090 0.000 2.343 295 S HA -0.058 4.468 4.470 0.094 0.000 0.219 295 S C 2.126 176.668 174.600 -0.096 0.000 1.033 295 S CA 1.643 59.792 58.200 -0.085 0.000 1.014 295 S CB -0.855 62.296 63.200 -0.081 0.000 0.915 295 S HN 0.404 nan 8.310 nan 0.000 0.435 296 G N -0.028 108.695 108.800 -0.128 0.000 2.650 296 G HA2 0.278 4.294 3.960 0.094 0.000 0.214 296 G HA3 0.278 4.294 3.960 0.094 0.000 0.214 296 G C 1.492 176.382 174.900 -0.016 0.000 1.136 296 G CA 0.694 45.740 45.100 -0.091 0.000 0.789 296 G HN 0.682 nan 8.290 nan 0.000 0.536 297 A N 1.212 123.990 122.820 -0.070 0.000 1.930 297 A HA 0.339 4.715 4.320 0.094 0.000 0.217 297 A C 2.733 180.329 177.584 0.020 0.000 1.175 297 A CA 1.889 53.923 52.037 -0.005 0.000 0.627 297 A CB -0.584 18.391 19.000 -0.041 0.000 0.815 297 A HN 0.621 nan 8.150 nan 0.000 0.443 298 A N -0.323 122.489 122.820 -0.014 0.000 2.015 298 A HA 0.010 4.387 4.320 0.094 0.000 0.219 298 A C 2.041 179.613 177.584 -0.020 0.000 1.163 298 A CA 1.293 53.320 52.037 -0.018 0.000 0.646 298 A CB -0.530 18.449 19.000 -0.035 0.000 0.806 298 A HN 0.498 nan 8.150 nan 0.000 0.448 299 I N -1.021 119.532 120.570 -0.029 0.000 2.286 299 I HA -0.192 4.035 4.170 0.094 0.000 0.245 299 I C 2.371 178.494 176.117 0.009 0.000 1.104 299 I CA 0.935 62.203 61.300 -0.054 0.000 1.397 299 I CB -0.170 37.742 38.000 -0.146 0.000 1.072 299 I HN 0.385 nan 8.210 nan 0.000 0.417 300 L N 1.050 122.316 121.223 0.072 0.000 2.046 300 L HA -0.210 4.186 4.340 0.094 0.000 0.208 300 L C 2.414 179.302 176.870 0.030 0.000 1.077 300 L CA 1.893 56.764 54.840 0.051 0.000 0.747 300 L CB -0.696 41.448 42.059 0.143 0.000 0.896 300 L HN 0.080 nan 8.230 nan 0.000 0.432 301 K N -0.991 119.430 120.400 0.035 0.000 2.002 301 K HA -0.272 4.105 4.320 0.094 0.000 0.209 301 K C 2.248 178.865 176.600 0.028 0.000 1.048 301 K CA 1.868 58.171 56.287 0.026 0.000 0.930 301 K CB -0.132 32.380 32.500 0.019 0.000 0.714 301 K HN 0.345 nan 8.250 nan 0.000 0.438 302 Q N 0.677 120.492 119.800 0.026 0.000 2.084 302 Q HA -0.081 4.316 4.340 0.094 0.000 0.202 302 Q C 1.956 178.000 176.000 0.074 0.000 0.978 302 Q CA 1.709 57.534 55.803 0.035 0.000 0.844 302 Q CB -0.094 28.654 28.738 0.016 0.000 0.898 302 Q HN 0.328 nan 8.270 nan 0.000 0.426 303 M N -0.382 119.270 119.600 0.087 0.000 2.149 303 M HA -0.217 4.320 4.480 0.094 0.000 0.261 303 M C 1.861 178.241 176.300 0.133 0.000 1.064 303 M CA 1.685 57.088 55.300 0.173 0.000 1.102 303 M CB -0.115 32.549 32.600 0.106 0.000 1.369 303 M HN 0.143 nan 8.290 nan 0.000 0.408 304 K N -0.283 120.148 120.400 0.051 0.000 2.103 304 K HA -0.030 4.346 4.320 0.094 0.000 0.204 304 K C 1.979 178.611 176.600 0.055 0.000 1.052 304 K CA 1.237 57.538 56.287 0.024 0.000 0.945 304 K CB -0.127 32.379 32.500 0.010 0.000 0.722 304 K HN 0.272 nan 8.250 nan 0.000 0.443 305 A N 1.627 124.487 122.820 0.066 0.000 1.968 305 A HA -0.157 4.220 4.320 0.094 0.000 0.217 305 A C 1.462 179.106 177.584 0.101 0.000 1.169 305 A CA 1.563 53.640 52.037 0.067 0.000 0.638 305 A CB -0.218 18.811 19.000 0.049 0.000 0.812 305 A HN 0.140 nan 8.150 nan 0.000 0.446 306 D N 0.161 120.652 120.400 0.153 0.000 2.117 306 D HA -0.076 4.621 4.640 0.094 0.000 0.198 306 D C 1.935 178.421 176.300 0.309 0.000 0.982 306 D CA 0.871 54.998 54.000 0.212 0.000 0.828 306 D CB -0.295 40.637 40.800 0.221 0.000 0.967 306 D HN 0.438 nan 8.370 nan 0.000 0.464 307 L N 0.712 122.093 121.223 0.264 0.000 2.046 307 L HA -0.150 4.246 4.340 0.094 0.000 0.208 307 L C 2.511 179.512 176.870 0.219 0.000 1.077 307 L CA 1.206 56.130 54.840 0.140 0.000 0.747 307 L CB -0.371 41.639 42.059 -0.081 0.000 0.896 307 L HN -0.023 nan 8.230 nan 0.000 0.432 308 A N -0.138 122.760 122.820 0.131 0.000 1.898 308 A HA -0.069 4.308 4.320 0.094 0.000 0.216 308 A C 2.337 179.978 177.584 0.095 0.000 1.181 308 A CA 1.469 53.558 52.037 0.088 0.000 0.620 308 A CB -0.612 18.420 19.000 0.053 0.000 0.819 308 A HN 0.375 nan 8.150 nan 0.000 0.442 309 A N -1.733 121.153 122.820 0.111 0.000 2.235 309 A HA 0.351 4.728 4.320 0.094 0.000 0.208 309 A C 1.129 178.785 177.584 0.120 0.000 1.172 309 A CA 1.331 53.424 52.037 0.093 0.000 0.786 309 A CB -0.433 18.612 19.000 0.076 0.000 0.804 309 A HN 0.434 nan 8.150 nan 0.000 0.479 310 T N 0.000 114.671 114.554 0.195 0.000 3.816 310 T HA 0.000 4.406 4.350 0.094 0.000 0.228 310 T CA 0.000 62.252 62.100 0.254 0.000 1.349 310 T CB 0.000 69.023 68.868 0.258 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658