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 1dea_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.121 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 R N 2.403 122.910 120.500 0.013 0.000 2.532 2 R HA 0.835 5.176 4.340 0.000 0.000 0.295 2 R C -1.454 174.658 176.300 -0.313 0.000 0.968 2 R CA -0.779 55.294 56.100 -0.043 0.000 0.916 2 R CB 2.273 32.554 30.300 -0.032 0.000 1.124 2 R HN 0.705 nan 8.270 nan 0.000 0.463 3 L N 3.608 124.477 121.223 -0.591 0.000 2.410 3 L HA 0.507 4.847 4.340 0.000 0.000 0.270 3 L C -1.299 175.257 176.870 -0.522 0.000 0.983 3 L CA -0.794 53.602 54.840 -0.740 0.000 0.822 3 L CB 1.599 42.860 42.059 -1.330 0.000 1.285 3 L HN 0.519 nan 8.230 nan 0.000 0.409 4 I N 6.423 126.695 120.570 -0.498 0.000 2.371 4 I HA 0.345 4.516 4.170 0.000 0.000 0.282 4 I C -2.305 173.583 176.117 -0.380 0.000 1.031 4 I CA -2.263 58.724 61.300 -0.522 0.000 1.180 4 I CB 0.969 38.377 38.000 -0.987 0.000 1.336 4 I HN 0.388 nan 8.210 nan 0.000 0.467 5 P HA 0.437 nan 4.420 nan 0.000 0.288 5 P C -0.604 176.616 177.300 -0.133 0.000 1.363 5 P CA -0.128 62.878 63.100 -0.156 0.000 0.837 5 P CB 1.117 32.773 31.700 -0.074 0.000 0.981 6 L N 2.226 123.370 121.223 -0.132 0.000 2.299 6 L HA 0.499 4.839 4.340 0.000 0.000 0.268 6 L C 1.697 178.536 176.870 -0.053 0.000 1.012 6 L CA -0.582 54.206 54.840 -0.086 0.000 0.816 6 L CB 0.947 42.952 42.059 -0.090 0.000 1.355 6 L HN 0.099 nan 8.230 nan 0.000 0.457 7 T N -2.120 112.418 114.554 -0.028 0.000 2.983 7 T HA 0.038 4.388 4.350 0.000 0.000 0.250 7 T C 0.532 175.223 174.700 -0.015 0.000 1.037 7 T CA 0.627 62.716 62.100 -0.019 0.000 1.142 7 T CB 0.207 69.070 68.868 -0.008 0.000 0.876 7 T HN 0.480 nan 8.240 nan 0.000 0.455 8 T N 0.379 114.928 114.554 -0.009 0.000 2.908 8 T HA 0.624 4.974 4.350 0.000 0.000 0.290 8 T C 1.230 175.929 174.700 -0.002 0.000 1.034 8 T CA -0.185 61.913 62.100 -0.002 0.000 1.010 8 T CB 1.680 70.551 68.868 0.005 0.000 1.068 8 T HN 0.075 nan 8.240 nan 0.000 0.481 9 A N 1.517 124.337 122.820 -0.001 0.000 1.940 9 A HA -0.110 4.210 4.320 0.000 0.000 0.219 9 A C 2.041 179.630 177.584 0.009 0.000 1.176 9 A CA 1.960 53.998 52.037 0.000 0.000 0.631 9 A CB -0.561 18.442 19.000 0.005 0.000 0.814 9 A HN 0.924 nan 8.150 nan 0.000 0.446 10 E N -0.273 119.936 120.200 0.014 0.000 2.110 10 E HA -0.258 4.092 4.350 0.000 0.000 0.193 10 E C 2.112 178.731 176.600 0.032 0.000 0.988 10 E CA 1.527 57.939 56.400 0.020 0.000 0.804 10 E CB -0.158 29.553 29.700 0.018 0.000 0.745 10 E HN 0.806 nan 8.360 nan 0.000 0.458 11 Q N -0.111 119.711 119.800 0.035 0.000 2.083 11 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 11 Q C 2.374 178.428 176.000 0.090 0.000 0.969 11 Q CA 1.263 57.103 55.803 0.061 0.000 0.838 11 Q CB 0.138 28.904 28.738 0.047 0.000 0.900 11 Q HN 0.170 nan 8.270 nan 0.000 0.436 12 V N 0.611 120.555 119.914 0.050 0.000 2.287 12 V HA -0.245 3.875 4.120 0.000 0.000 0.248 12 V C 2.229 178.377 176.094 0.089 0.000 1.053 12 V CA 2.110 64.442 62.300 0.053 0.000 1.027 12 V CB -1.162 30.656 31.823 -0.009 0.000 0.646 12 V HN 0.558 nan 8.190 nan 0.000 0.447 13 G N -0.476 108.350 108.800 0.044 0.000 2.418 13 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 13 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 13 G C 1.664 176.595 174.900 0.052 0.000 1.158 13 G CA 0.944 46.059 45.100 0.024 0.000 0.771 13 G HN 0.486 nan 8.290 nan 0.000 0.545 14 K N -0.961 119.481 120.400 0.070 0.000 2.057 14 K HA -0.094 4.226 4.320 0.000 0.000 0.206 14 K C 2.108 178.752 176.600 0.073 0.000 1.050 14 K CA 1.058 57.381 56.287 0.061 0.000 0.935 14 K CB -0.250 32.285 32.500 0.059 0.000 0.715 14 K HN 0.464 nan 8.250 nan 0.000 0.439 15 W N 1.366 122.662 121.300 -0.008 0.000 2.354 15 W HA -0.223 4.438 4.660 0.001 0.000 0.315 15 W C 2.287 178.817 176.519 0.017 0.000 1.206 15 W CA 2.227 59.571 57.345 -0.001 0.000 1.290 15 W CB -0.279 29.166 29.460 -0.025 0.000 1.152 15 W HN 0.086 nan 8.180 nan 0.000 0.489 16 A N 0.479 123.497 122.820 0.330 0.000 1.877 16 A HA -0.120 4.200 4.320 0.000 0.000 0.216 16 A C 2.038 179.665 177.584 0.071 0.000 1.186 16 A CA 2.635 54.813 52.037 0.237 0.000 0.620 16 A CB -1.588 17.500 19.000 0.147 0.000 0.822 16 A HN 0.401 nan 8.150 nan 0.000 0.443 17 A N -0.467 122.367 122.820 0.024 0.000 1.902 17 A HA -0.185 4.135 4.320 0.000 0.000 0.217 17 A C 2.262 179.825 177.584 -0.034 0.000 1.181 17 A CA 1.814 53.856 52.037 0.007 0.000 0.623 17 A CB -0.511 18.503 19.000 0.023 0.000 0.818 17 A HN 0.556 nan 8.150 nan 0.000 0.443 18 R N -1.418 119.023 120.500 -0.098 0.000 2.081 18 R HA -0.191 4.149 4.340 0.000 0.000 0.235 18 R C 2.260 178.427 176.300 -0.222 0.000 1.131 18 R CA 1.645 57.642 56.100 -0.172 0.000 0.960 18 R CB -0.486 29.669 30.300 -0.241 0.000 0.856 18 R HN 0.805 nan 8.270 nan 0.000 0.436 19 H N 0.221 119.054 119.070 -0.395 0.000 2.357 19 H HA -0.087 4.470 4.556 0.000 0.000 0.301 19 H C 2.062 177.294 175.328 -0.161 0.000 1.082 19 H CA 1.896 57.729 56.048 -0.358 0.000 1.342 19 H CB 0.057 29.561 29.762 -0.431 0.000 1.389 19 H HN 0.225 nan 8.280 nan 0.000 0.511 20 I N 0.229 120.748 120.570 -0.084 0.000 2.179 20 I HA -0.264 3.906 4.170 0.000 0.000 0.242 20 I C 2.678 178.666 176.117 -0.216 0.000 1.088 20 I CA 0.939 62.182 61.300 -0.096 0.000 1.357 20 I CB -0.197 37.822 38.000 0.032 0.000 1.051 20 I HN 0.081 nan 8.210 nan 0.000 0.409 21 V N 1.082 120.895 119.914 -0.169 0.000 2.332 21 V HA -0.316 3.804 4.120 0.000 0.000 0.248 21 V C 1.962 177.911 176.094 -0.242 0.000 1.055 21 V CA 2.379 64.558 62.300 -0.201 0.000 1.038 21 V CB -1.031 30.716 31.823 -0.126 0.000 0.651 21 V HN 0.484 nan 8.190 nan 0.000 0.450 22 N N -0.411 118.146 118.700 -0.239 0.000 2.120 22 N HA -0.156 4.584 4.740 0.000 0.000 0.188 22 N C 2.062 177.429 175.510 -0.240 0.000 1.024 22 N CA 0.886 53.804 53.050 -0.221 0.000 0.852 22 N CB -0.119 38.237 38.487 -0.219 0.000 1.003 22 N HN 0.306 nan 8.380 nan 0.000 0.424 23 R N 1.098 121.403 120.500 -0.324 0.000 2.073 23 R HA -0.020 4.320 4.340 0.000 0.000 0.234 23 R C 2.172 178.236 176.300 -0.393 0.000 1.134 23 R CA 0.830 56.773 56.100 -0.262 0.000 0.952 23 R CB -0.923 29.260 30.300 -0.195 0.000 0.850 23 R HN 0.362 nan 8.270 nan 0.000 0.433 24 I N 1.418 121.564 120.570 -0.707 0.000 2.142 24 I HA -0.296 3.875 4.170 0.000 0.000 0.240 24 I C 1.767 177.702 176.117 -0.303 0.000 1.078 24 I CA 1.291 62.102 61.300 -0.815 0.000 1.343 24 I CB -0.381 37.169 38.000 -0.750 0.000 1.046 24 I HN 0.123 nan 8.210 nan 0.000 0.405 25 N N 1.049 119.608 118.700 -0.235 0.000 2.188 25 N HA -0.100 4.641 4.740 0.000 0.000 0.184 25 N C 1.824 177.292 175.510 -0.070 0.000 1.018 25 N CA 1.498 54.469 53.050 -0.131 0.000 0.858 25 N CB -0.361 38.048 38.487 -0.129 0.000 0.989 25 N HN 0.347 nan 8.380 nan 0.000 0.426 26 A N -0.080 122.704 122.820 -0.060 0.000 1.969 26 A HA -0.074 4.246 4.320 0.000 0.000 0.218 26 A C 2.022 179.628 177.584 0.036 0.000 1.169 26 A CA 0.671 52.700 52.037 -0.014 0.000 0.635 26 A CB -0.747 18.251 19.000 -0.003 0.000 0.810 26 A HN 0.294 nan 8.150 nan 0.000 0.445 27 F N -0.166 119.737 119.950 -0.079 0.000 2.259 27 F HA 0.058 4.585 4.527 0.000 0.000 0.298 27 F C 0.509 176.289 175.800 -0.034 0.000 1.088 27 F CA 1.266 59.250 58.000 -0.026 0.000 1.358 27 F CB 0.223 39.257 39.000 0.057 0.000 1.040 27 F HN 0.065 nan 8.300 nan 0.000 0.505 28 K N 1.179 121.623 120.400 0.073 0.000 3.939 28 K HA -0.141 4.179 4.320 0.000 0.000 0.281 28 K C -2.504 174.144 176.600 0.081 0.000 0.981 28 K CA 0.531 56.827 56.287 0.015 0.000 0.833 28 K CB -2.141 30.316 32.500 -0.072 0.000 1.501 28 K HN 0.276 nan 8.250 nan 0.000 0.445 29 P HA 0.059 nan 4.420 nan 0.000 0.269 29 P C 0.228 177.586 177.300 0.098 0.000 1.215 29 P CA 0.272 63.574 63.100 0.337 0.000 0.780 29 P CB 0.848 32.779 31.700 0.385 0.000 0.898 30 T N -3.095 111.432 114.554 -0.044 0.000 2.804 30 T HA 0.586 4.936 4.350 0.000 0.000 0.290 30 T C 1.152 175.533 174.700 -0.532 0.000 1.099 30 T CA -0.193 61.678 62.100 -0.381 0.000 1.011 30 T CB 0.924 69.678 68.868 -0.189 0.000 1.291 30 T HN 0.234 nan 8.240 nan 0.000 0.523 31 A N 0.199 122.639 122.820 -0.634 0.000 1.972 31 A HA -0.014 4.306 4.320 0.000 0.000 0.219 31 A C 1.748 179.320 177.584 -0.020 0.000 1.169 31 A CA 1.793 53.701 52.037 -0.214 0.000 0.635 31 A CB -0.997 17.962 19.000 -0.069 0.000 0.810 31 A HN 0.827 nan 8.150 nan 0.000 0.446 32 D N -0.952 119.431 120.400 -0.028 0.000 2.240 32 D HA 0.026 4.667 4.640 0.000 0.000 0.206 32 D C 0.444 176.797 176.300 0.089 0.000 0.963 32 D CA 0.650 54.670 54.000 0.034 0.000 0.863 32 D CB 0.074 40.881 40.800 0.011 0.000 0.973 32 D HN 0.099 nan 8.370 nan 0.000 0.501 33 R N 1.451 122.006 120.500 0.093 0.000 2.402 33 R HA 0.312 4.652 4.340 0.000 0.000 0.290 33 R C -2.533 173.952 176.300 0.308 0.000 1.321 33 R CA -1.808 54.414 56.100 0.202 0.000 1.283 33 R CB 1.288 31.665 30.300 0.129 0.000 1.111 33 R HN 0.139 nan 8.270 nan 0.000 0.578 34 P HA 0.125 nan 4.420 nan 0.000 0.276 34 P C -0.455 176.957 177.300 0.186 0.000 1.244 34 P CA -0.449 62.806 63.100 0.259 0.000 0.801 34 P CB 0.785 32.595 31.700 0.183 0.000 1.006 35 F N 2.152 122.035 119.950 -0.113 0.000 2.384 35 F HA 0.334 4.861 4.527 0.000 0.000 0.338 35 F C -0.587 175.130 175.800 -0.138 0.000 1.103 35 F CA -0.164 57.529 58.000 -0.512 0.000 1.157 35 F CB 0.858 39.563 39.000 -0.491 0.000 1.167 35 F HN -0.006 nan 8.300 nan 0.000 0.529 36 V N 7.662 127.350 119.914 -0.377 0.000 2.409 36 V HA 0.385 4.505 4.120 0.000 0.000 0.291 36 V C -0.533 175.376 176.094 -0.309 0.000 1.020 36 V CA -0.859 61.310 62.300 -0.219 0.000 0.848 36 V CB 1.476 33.184 31.823 -0.192 0.000 0.990 36 V HN 0.685 nan 8.190 nan 0.000 0.430 37 L N 3.887 125.064 121.223 -0.077 0.000 2.356 37 L HA 0.816 5.156 4.340 0.000 0.000 0.277 37 L C 0.472 177.244 176.870 -0.163 0.000 0.996 37 L CA -0.321 54.509 54.840 -0.016 0.000 0.822 37 L CB 1.819 44.017 42.059 0.232 0.000 1.256 37 L HN 0.797 nan 8.230 nan 0.000 0.413 38 G N 5.032 113.553 108.800 -0.465 0.000 2.367 38 G HA2 0.664 4.624 3.960 0.000 0.000 0.314 38 G HA3 0.664 4.624 3.960 0.000 0.000 0.314 38 G C -1.111 173.597 174.900 -0.320 0.000 1.130 38 G CA -0.427 44.087 45.100 -0.977 0.000 0.864 38 G HN 0.469 nan 8.290 nan 0.000 0.486 39 L N 2.851 124.060 121.223 -0.024 0.000 2.388 39 L HA 0.592 4.932 4.340 0.000 0.000 0.264 39 L C -2.287 174.675 176.870 0.154 0.000 0.998 39 L CA -1.999 52.906 54.840 0.109 0.000 0.817 39 L CB 3.502 45.625 42.059 0.107 0.000 1.338 39 L HN 0.390 nan 8.230 nan 0.000 0.414 40 P HA 0.458 nan 4.420 nan 0.000 0.287 40 P C -1.245 175.935 177.300 -0.201 0.000 1.292 40 P CA -0.395 62.655 63.100 -0.084 0.000 0.879 40 P CB 2.328 33.959 31.700 -0.115 0.000 1.214 41 T N -3.871 110.345 114.554 -0.564 0.000 2.804 41 T HA 0.815 5.165 4.350 0.000 0.000 0.272 41 T C 0.312 174.457 174.700 -0.925 0.000 0.986 41 T CA -0.254 61.197 62.100 -1.082 0.000 0.999 41 T CB 0.741 68.575 68.868 -1.723 0.000 1.307 41 T HN 0.855 nan 8.240 nan 0.000 0.586 42 G N -1.123 107.004 108.800 -1.121 0.000 2.434 42 G HA2 0.317 4.278 3.960 0.000 0.000 0.671 42 G HA3 0.317 4.278 3.960 0.000 0.000 0.671 42 G C 0.578 175.411 174.900 -0.113 0.000 1.280 42 G CA -0.012 44.812 45.100 -0.460 0.000 0.975 42 G HN 1.390 nan 8.290 nan 0.000 0.510 43 G N -1.293 107.578 108.800 0.118 0.000 2.403 43 G HA2 0.146 4.106 3.960 0.000 0.000 0.216 43 G HA3 0.146 4.106 3.960 0.000 0.000 0.216 43 G C 1.859 176.822 174.900 0.105 0.000 1.154 43 G CA 2.457 47.679 45.100 0.204 0.000 0.784 43 G HN 1.272 nan 8.290 nan 0.000 0.538 44 T N 2.153 116.728 114.554 0.036 0.000 2.665 44 T HA -0.101 4.250 4.350 0.000 0.000 0.268 44 T C 0.137 174.805 174.700 -0.054 0.000 1.035 44 T CA 1.617 63.708 62.100 -0.015 0.000 1.151 44 T CB -0.871 67.966 68.868 -0.051 0.000 0.862 44 T HN 0.362 nan 8.240 nan 0.000 0.438 45 P HA 0.131 nan 4.420 nan 0.000 0.245 45 P C 1.314 178.495 177.300 -0.199 0.000 1.212 45 P CA 0.415 63.359 63.100 -0.260 0.000 0.774 45 P CB -0.141 31.288 31.700 -0.452 0.000 0.999 46 M N 0.719 120.337 119.600 0.030 0.000 2.080 46 M HA -0.102 4.378 4.480 0.000 0.000 0.260 46 M C 2.141 178.457 176.300 0.028 0.000 1.068 46 M CA 2.517 57.874 55.300 0.095 0.000 1.109 46 M CB -2.196 30.468 32.600 0.106 0.000 1.342 46 M HN 0.120 nan 8.290 nan 0.000 0.405 47 T N -3.133 111.418 114.554 -0.005 0.000 2.915 47 T HA -0.067 4.283 4.350 0.000 0.000 0.269 47 T C 1.725 176.407 174.700 -0.029 0.000 1.071 47 T CA 1.731 63.828 62.100 -0.005 0.000 1.132 47 T CB -0.756 68.113 68.868 0.000 0.000 0.878 47 T HN 0.284 nan 8.240 nan 0.000 0.479 48 T N 0.954 115.442 114.554 -0.110 0.000 2.812 48 T HA 0.006 4.357 4.350 0.000 0.000 0.264 48 T C 1.482 176.101 174.700 -0.135 0.000 1.042 48 T CA 1.094 63.099 62.100 -0.159 0.000 1.140 48 T CB -0.493 68.198 68.868 -0.295 0.000 0.870 48 T HN 0.397 nan 8.240 nan 0.000 0.445 49 Y N 1.765 122.001 120.300 -0.107 0.000 2.224 49 Y HA -0.001 4.550 4.550 0.000 0.000 0.289 49 Y C 2.376 178.271 175.900 -0.009 0.000 1.146 49 Y CA 0.326 58.345 58.100 -0.135 0.000 1.182 49 Y CB -0.436 37.928 38.460 -0.160 0.000 0.983 49 Y HN 0.174 nan 8.280 nan 0.000 0.524 50 K N -0.316 120.159 120.400 0.124 0.000 2.026 50 K HA -0.151 4.169 4.320 0.000 0.000 0.208 50 K C 2.409 179.050 176.600 0.068 0.000 1.048 50 K CA 1.262 57.585 56.287 0.061 0.000 0.929 50 K CB -0.411 32.102 32.500 0.022 0.000 0.713 50 K HN 0.239 nan 8.250 nan 0.000 0.439 51 A N 1.398 124.254 122.820 0.060 0.000 1.902 51 A HA -0.147 4.173 4.320 0.000 0.000 0.217 51 A C 2.135 179.783 177.584 0.106 0.000 1.181 51 A CA 1.280 53.353 52.037 0.061 0.000 0.623 51 A CB -0.675 18.348 19.000 0.039 0.000 0.818 51 A HN 0.180 nan 8.150 nan 0.000 0.443 52 L N -0.619 120.696 121.223 0.154 0.000 2.046 52 L HA -0.171 4.169 4.340 0.000 0.000 0.208 52 L C 2.555 179.636 176.870 0.352 0.000 1.077 52 L CA 1.096 56.101 54.840 0.275 0.000 0.747 52 L CB -0.422 41.848 42.059 0.351 0.000 0.896 52 L HN 0.269 nan 8.230 nan 0.000 0.432 53 V N -0.041 120.051 119.914 0.296 0.000 2.343 53 V HA -0.280 3.840 4.120 0.000 0.000 0.247 53 V C 2.314 178.516 176.094 0.180 0.000 1.051 53 V CA 1.887 64.332 62.300 0.242 0.000 1.036 53 V CB -0.453 31.440 31.823 0.116 0.000 0.654 53 V HN 0.494 nan 8.190 nan 0.000 0.451 54 E N -0.289 119.979 120.200 0.112 0.000 2.051 54 E HA -0.253 4.097 4.350 0.000 0.000 0.192 54 E C 2.217 178.860 176.600 0.072 0.000 0.991 54 E CA 1.614 58.053 56.400 0.065 0.000 0.799 54 E CB -0.288 29.436 29.700 0.040 0.000 0.748 54 E HN 0.514 nan 8.360 nan 0.000 0.449 55 M N 0.187 119.849 119.600 0.103 0.000 2.117 55 M HA -0.186 4.294 4.480 0.000 0.000 0.262 55 M C 2.522 178.885 176.300 0.105 0.000 1.065 55 M CA 1.437 56.788 55.300 0.085 0.000 1.114 55 M CB -0.475 32.179 32.600 0.091 0.000 1.361 55 M HN 0.283 nan 8.290 nan 0.000 0.408 56 H N 0.960 120.105 119.070 0.126 0.000 2.321 56 H HA -0.145 4.411 4.556 0.000 0.000 0.300 56 H C 1.802 177.171 175.328 0.070 0.000 1.087 56 H CA 1.755 57.881 56.048 0.129 0.000 1.319 56 H CB 0.078 30.001 29.762 0.269 0.000 1.379 56 H HN 0.308 nan 8.280 nan 0.000 0.501 57 K N 0.229 120.554 120.400 -0.125 0.000 2.097 57 K HA -0.050 4.270 4.320 0.000 0.000 0.206 57 K C 2.107 178.625 176.600 -0.138 0.000 1.049 57 K CA 0.902 57.083 56.287 -0.177 0.000 0.933 57 K CB -0.011 32.465 32.500 -0.041 0.000 0.717 57 K HN 0.281 nan 8.250 nan 0.000 0.442 58 A N 0.329 123.102 122.820 -0.078 0.000 2.235 58 A HA 0.150 4.470 4.320 0.000 0.000 0.208 58 A C 1.323 178.862 177.584 -0.074 0.000 1.172 58 A CA 0.852 52.853 52.037 -0.060 0.000 0.786 58 A CB -0.472 18.510 19.000 -0.031 0.000 0.804 58 A HN 0.436 nan 8.150 nan 0.000 0.479 59 G N -1.189 107.543 108.800 -0.114 0.000 2.143 59 G HA2 -0.316 3.644 3.960 0.000 0.000 0.249 59 G HA3 -0.316 3.644 3.960 0.000 0.000 0.249 59 G C 0.669 175.532 174.900 -0.061 0.000 0.981 59 G CA 0.603 45.645 45.100 -0.097 0.000 0.665 59 G HN 0.586 nan 8.290 nan 0.000 0.528 60 Q N -0.945 118.827 119.800 -0.046 0.000 2.354 60 Q HA 0.339 4.680 4.340 0.000 0.000 0.203 60 Q C 0.799 176.763 176.000 -0.061 0.000 0.933 60 Q CA 1.385 57.161 55.803 -0.044 0.000 0.901 60 Q CB 0.709 29.427 28.738 -0.034 0.000 1.007 60 Q HN 0.826 nan 8.270 nan 0.000 0.495 61 V N -2.030 117.856 119.914 -0.046 0.000 3.012 61 V HA 0.564 4.685 4.120 0.000 0.000 0.307 61 V C -0.817 175.225 176.094 -0.086 0.000 1.166 61 V CA -1.105 61.104 62.300 -0.152 0.000 0.974 61 V CB 1.936 33.562 31.823 -0.329 0.000 1.040 61 V HN -0.088 nan 8.190 nan 0.000 0.428 62 S N 0.983 116.545 115.700 -0.230 0.000 2.566 62 S HA 0.817 5.287 4.470 0.000 0.000 0.298 62 S C -0.772 173.565 174.600 -0.438 0.000 1.083 62 S CA -0.411 57.706 58.200 -0.138 0.000 0.978 62 S CB 1.545 64.722 63.200 -0.038 0.000 1.073 62 S HN 0.579 nan 8.310 nan 0.000 0.491 63 F N 1.975 121.867 119.950 -0.097 0.000 2.654 63 F HA 0.454 4.981 4.527 0.000 0.000 0.303 63 F C 1.699 177.424 175.800 -0.125 0.000 1.099 63 F CA -0.428 57.515 58.000 -0.094 0.000 1.270 63 F CB 0.381 39.297 39.000 -0.141 0.000 1.024 63 F HN 0.460 nan 8.300 nan 0.000 0.548 64 K N 0.051 120.399 120.400 -0.085 0.000 2.209 64 K HA -0.095 4.225 4.320 0.000 0.000 0.204 64 K C 0.400 176.777 176.600 -0.372 0.000 1.048 64 K CA 1.532 57.664 56.287 -0.258 0.000 0.940 64 K CB -0.387 31.877 32.500 -0.393 0.000 0.729 64 K HN 0.403 nan 8.250 nan 0.000 0.451 65 H N -1.498 117.605 119.070 0.054 0.000 2.505 65 H HA 0.294 4.850 4.556 0.000 0.000 0.260 65 H C -1.244 174.141 175.328 0.096 0.000 1.168 65 H CA -0.684 55.407 56.048 0.073 0.000 0.945 65 H CB 0.814 30.624 29.762 0.081 0.000 1.800 65 H HN -0.200 nan 8.280 nan 0.000 0.586 66 V N 1.700 121.719 119.914 0.176 0.000 2.459 66 V HA 0.247 4.367 4.120 0.000 0.000 0.295 66 V C -0.047 176.102 176.094 0.091 0.000 1.029 66 V CA -0.854 61.570 62.300 0.207 0.000 0.874 66 V CB 2.265 34.299 31.823 0.351 0.000 0.985 66 V HN 0.051 nan 8.190 nan 0.000 0.438 67 V N 4.252 124.155 119.914 -0.018 0.000 2.435 67 V HA 0.605 4.725 4.120 0.000 0.000 0.290 67 V C 0.350 176.329 176.094 -0.192 0.000 1.030 67 V CA -0.284 61.882 62.300 -0.224 0.000 0.881 67 V CB 2.139 33.639 31.823 -0.538 0.000 0.983 67 V HN 1.063 nan 8.190 nan 0.000 0.445 68 T N 1.661 116.062 114.554 -0.255 0.000 2.912 68 T HA 0.800 5.150 4.350 0.000 0.000 0.288 68 T C -1.023 173.449 174.700 -0.380 0.000 1.030 68 T CA -0.542 61.475 62.100 -0.138 0.000 1.020 68 T CB 1.586 70.512 68.868 0.096 0.000 1.056 68 T HN 0.187 nan 8.240 nan 0.000 0.480 69 F N 1.081 120.978 119.950 -0.088 0.000 2.539 69 F HA 0.502 5.029 4.527 0.000 0.000 0.318 69 F C 0.202 176.054 175.800 0.087 0.000 1.135 69 F CA -0.938 57.051 58.000 -0.018 0.000 0.915 69 F CB 2.172 41.059 39.000 -0.188 0.000 1.176 69 F HN 0.557 nan 8.300 nan 0.000 0.440 70 N N 2.208 121.162 118.700 0.423 0.000 2.508 70 N HA 0.387 5.127 4.740 0.000 0.000 0.285 70 N C 0.963 176.745 175.510 0.453 0.000 1.144 70 N CA -0.421 52.841 53.050 0.353 0.000 0.978 70 N CB 1.125 39.778 38.487 0.277 0.000 1.180 70 N HN 0.616 nan 8.380 nan 0.000 0.484 71 M N 0.011 119.834 119.600 0.371 0.000 2.159 71 M HA -0.095 4.385 4.480 0.000 0.000 0.263 71 M C -0.416 175.989 176.300 0.174 0.000 1.063 71 M CA 1.539 57.020 55.300 0.301 0.000 1.110 71 M CB -0.509 32.144 32.600 0.089 0.000 1.374 71 M HN 0.625 nan 8.290 nan 0.000 0.411 72 D N -2.080 118.403 120.400 0.138 0.000 2.692 72 D HA 0.563 5.204 4.640 0.000 0.000 0.290 72 D C -1.101 175.353 176.300 0.256 0.000 1.281 72 D CA -0.817 53.274 54.000 0.151 0.000 0.804 72 D CB 1.082 41.946 40.800 0.106 0.000 1.331 72 D HN -0.084 nan 8.370 nan 0.000 0.432 73 E N -1.232 119.074 120.200 0.177 0.000 2.378 73 E HA 0.367 4.717 4.350 0.000 0.000 0.283 73 E C -1.958 174.597 176.600 -0.076 0.000 0.979 73 E CA -0.639 55.799 56.400 0.063 0.000 0.795 73 E CB 0.827 30.593 29.700 0.109 0.000 1.221 73 E HN 0.386 nan 8.360 nan 0.000 0.428 74 Y N 1.333 121.539 120.300 -0.155 0.000 2.511 74 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 74 Y C 0.484 176.351 175.900 -0.056 0.000 1.177 74 Y CA -0.094 57.925 58.100 -0.135 0.000 1.422 74 Y CB 0.748 39.090 38.460 -0.197 0.000 1.271 74 Y HN 0.265 nan 8.280 nan 0.000 0.550 75 V N 2.708 122.716 119.914 0.157 0.000 2.546 75 V HA 0.393 4.513 4.120 0.000 0.000 0.284 75 V C 0.848 176.981 176.094 0.066 0.000 1.050 75 V CA 0.393 62.749 62.300 0.093 0.000 0.981 75 V CB 0.776 32.657 31.823 0.098 0.000 0.990 75 V HN 1.040 nan 8.190 nan 0.000 0.474 76 G N 4.370 113.191 108.800 0.035 0.000 2.148 76 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 76 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 76 G C -0.063 174.826 174.900 -0.018 0.000 0.981 76 G CA 0.192 45.297 45.100 0.009 0.000 0.670 76 G HN 0.534 nan 8.290 nan 0.000 0.528 77 L N 0.948 122.166 121.223 -0.009 0.000 2.309 77 L HA 0.434 4.774 4.340 0.000 0.000 0.282 77 L C -1.840 175.044 176.870 0.023 0.000 1.036 77 L CA -2.150 52.663 54.840 -0.045 0.000 0.806 77 L CB 1.719 43.744 42.059 -0.057 0.000 1.220 77 L HN -0.122 nan 8.230 nan 0.000 0.429 78 P HA 0.061 nan 4.420 nan 0.000 0.268 78 P C 0.179 177.534 177.300 0.092 0.000 1.205 78 P CA -0.172 62.965 63.100 0.062 0.000 0.771 78 P CB 0.671 32.418 31.700 0.078 0.000 0.858 79 K N 1.844 122.250 120.400 0.010 0.000 2.077 79 K HA -0.223 4.097 4.320 0.000 0.000 0.213 79 K C 1.187 177.835 176.600 0.080 0.000 1.051 79 K CA 1.528 57.775 56.287 -0.067 0.000 0.929 79 K CB -0.013 32.264 32.500 -0.371 0.000 0.715 79 K HN 0.503 nan 8.250 nan 0.000 0.451 80 E N 0.125 120.371 120.200 0.077 0.000 2.476 80 E HA -0.063 4.287 4.350 0.000 0.000 0.191 80 E C 0.101 176.798 176.600 0.161 0.000 1.064 80 E CA 0.091 56.576 56.400 0.142 0.000 0.866 80 E CB -0.149 29.594 29.700 0.072 0.000 0.952 80 E HN 0.323 nan 8.360 nan 0.000 0.492 81 H N 2.668 121.801 119.070 0.105 0.000 2.886 81 H HA 0.013 4.569 4.556 0.000 0.000 0.329 81 H C -1.504 173.894 175.328 0.117 0.000 1.044 81 H CA -1.257 54.850 56.048 0.098 0.000 1.456 81 H CB 1.413 31.237 29.762 0.104 0.000 1.464 81 H HN -0.137 nan 8.280 nan 0.000 0.573 82 P HA -0.157 nan 4.420 nan 0.000 0.218 82 P C 0.512 177.877 177.300 0.108 0.000 1.148 82 P CA 1.118 64.183 63.100 -0.059 0.000 0.822 82 P CB 0.463 32.067 31.700 -0.160 0.000 0.784 83 E N 0.249 120.591 120.200 0.238 0.000 2.437 83 E HA 0.054 4.404 4.350 0.000 0.000 0.189 83 E C 0.791 177.660 176.600 0.448 0.000 1.054 83 E CA 0.022 56.587 56.400 0.274 0.000 0.874 83 E CB -0.287 29.338 29.700 -0.126 0.000 1.011 83 E HN 0.332 nan 8.360 nan 0.000 0.474 84 S N -0.033 115.956 115.700 0.482 0.000 2.572 84 S HA 0.061 4.531 4.470 0.000 0.000 0.279 84 S C 0.895 175.813 174.600 0.530 0.000 1.341 84 S CA -0.473 57.988 58.200 0.435 0.000 1.043 84 S CB 0.559 63.998 63.200 0.398 0.000 0.887 84 S HN 0.034 nan 8.310 nan 0.000 0.516 85 Y N 1.036 121.528 120.300 0.320 0.000 2.421 85 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 85 Y C 2.000 178.069 175.900 0.283 0.000 1.136 85 Y CA 0.377 58.604 58.100 0.211 0.000 1.255 85 Y CB -1.439 37.063 38.460 0.070 0.000 0.991 85 Y HN 0.954 nan 8.280 nan 0.000 0.552 86 Y N 0.236 120.762 120.300 0.377 0.000 2.145 86 Y HA -0.252 4.299 4.550 0.000 0.000 0.286 86 Y C 2.427 178.560 175.900 0.389 0.000 1.145 86 Y CA 2.003 60.319 58.100 0.359 0.000 1.148 86 Y CB -0.378 38.253 38.460 0.285 0.000 0.981 86 Y HN -0.050 nan 8.280 nan 0.000 0.507 87 S N 0.379 116.308 115.700 0.382 0.000 2.371 87 S HA -0.154 4.316 4.470 0.000 0.000 0.224 87 S C 1.720 176.400 174.600 0.132 0.000 1.029 87 S CA 1.080 59.411 58.200 0.217 0.000 0.978 87 S CB -0.870 62.494 63.200 0.273 0.000 0.833 87 S HN 0.590 nan 8.310 nan 0.000 0.466 88 F N 2.535 122.529 119.950 0.073 0.000 2.065 88 F HA -0.217 4.310 4.527 0.000 0.000 0.298 88 F C 2.174 177.879 175.800 -0.159 0.000 1.112 88 F CA 1.577 59.561 58.000 -0.027 0.000 1.212 88 F CB -0.290 38.702 39.000 -0.013 0.000 0.975 88 F HN 0.095 nan 8.300 nan 0.000 0.476 89 M N -0.366 119.284 119.600 0.084 0.000 2.117 89 M HA -0.190 4.291 4.480 0.000 0.000 0.262 89 M C 2.231 178.197 176.300 -0.558 0.000 1.065 89 M CA 1.809 56.916 55.300 -0.321 0.000 1.114 89 M CB -1.756 30.689 32.600 -0.257 0.000 1.361 89 M HN 0.281 nan 8.290 nan 0.000 0.408 90 H N -0.986 117.945 119.070 -0.233 0.000 2.299 90 H HA -0.067 4.489 4.556 0.000 0.000 0.302 90 H C 2.277 177.442 175.328 -0.272 0.000 1.078 90 H CA 1.743 57.676 56.048 -0.192 0.000 1.323 90 H CB -0.036 29.579 29.762 -0.244 0.000 1.381 90 H HN 0.112 nan 8.280 nan 0.000 0.498 91 R N 0.545 120.963 120.500 -0.136 0.000 2.096 91 R HA -0.093 4.247 4.340 0.000 0.000 0.240 91 R C 1.568 177.787 176.300 -0.135 0.000 1.139 91 R CA 1.663 57.671 56.100 -0.154 0.000 0.952 91 R CB -0.152 30.054 30.300 -0.156 0.000 0.854 91 R HN 0.397 nan 8.270 nan 0.000 0.436 92 N N -1.822 116.680 118.700 -0.330 0.000 2.392 92 N HA -0.017 4.723 4.740 0.000 0.000 0.177 92 N C 0.538 175.932 175.510 -0.193 0.000 1.066 92 N CA 0.702 53.556 53.050 -0.327 0.000 0.895 92 N CB 0.444 38.503 38.487 -0.714 0.000 0.988 92 N HN 0.146 nan 8.380 nan 0.000 0.457 93 F N -0.790 118.840 119.950 -0.534 0.000 1.868 93 F HA 0.229 4.756 4.527 0.001 0.000 0.245 93 F C 0.928 176.471 175.800 -0.429 0.000 1.114 93 F CA -0.268 57.380 58.000 -0.587 0.000 1.261 93 F CB -0.507 37.778 39.000 -1.192 0.000 1.620 93 F HN -0.309 nan 8.300 nan 0.000 0.567 94 F N 1.811 121.418 119.950 -0.571 0.000 2.269 94 F HA -0.077 4.450 4.527 0.000 0.000 0.301 94 F C 2.024 177.536 175.800 -0.480 0.000 1.082 94 F CA 1.291 58.898 58.000 -0.654 0.000 1.360 94 F CB -1.155 37.483 39.000 -0.605 0.000 1.041 94 F HN 0.024 nan 8.300 nan 0.000 0.512 95 D N -1.294 118.923 120.400 -0.305 0.000 2.309 95 D HA -0.123 4.517 4.640 0.000 0.000 0.212 95 D C 1.750 177.732 176.300 -0.530 0.000 0.968 95 D CA 1.121 54.867 54.000 -0.423 0.000 0.882 95 D CB -0.292 40.145 40.800 -0.605 0.000 0.918 95 D HN 0.413 nan 8.370 nan 0.000 0.503 96 H N -1.174 117.786 119.070 -0.182 0.000 2.755 96 H HA 0.193 4.749 4.556 0.000 0.000 0.273 96 H C 0.831 176.084 175.328 -0.124 0.000 1.055 96 H CA 0.043 56.019 56.048 -0.119 0.000 1.191 96 H CB 0.870 30.577 29.762 -0.092 0.000 1.536 96 H HN 0.010 nan 8.280 nan 0.000 0.529 97 V N -0.423 119.332 119.914 -0.266 0.000 3.158 97 V HA 0.306 4.426 4.120 0.000 0.000 0.315 97 V C 0.444 176.334 176.094 -0.340 0.000 1.148 97 V CA -0.971 61.048 62.300 -0.467 0.000 1.042 97 V CB 2.317 33.601 31.823 -0.900 0.000 1.101 97 V HN 0.055 nan 8.190 nan 0.000 0.448 98 D N 0.493 120.678 120.400 -0.357 0.000 2.706 98 D HA 0.197 4.837 4.640 0.000 0.000 0.236 98 D C 0.242 176.476 176.300 -0.109 0.000 1.231 98 D CA -0.136 53.793 54.000 -0.118 0.000 0.828 98 D CB 0.030 40.845 40.800 0.024 0.000 1.015 98 D HN 0.673 nan 8.370 nan 0.000 0.484 99 I N 1.356 121.826 120.570 -0.166 0.000 2.441 99 I HA 0.183 4.354 4.170 0.000 0.000 0.287 99 I C -2.095 173.929 176.117 -0.154 0.000 1.049 99 I CA -2.047 59.171 61.300 -0.136 0.000 1.381 99 I CB 1.058 38.937 38.000 -0.201 0.000 1.409 99 I HN -0.148 nan 8.210 nan 0.000 0.523 100 P HA 0.062 nan 4.420 nan 0.000 0.271 100 P C 0.104 177.322 177.300 -0.137 0.000 1.216 100 P CA -0.200 62.839 63.100 -0.102 0.000 0.776 100 P CB 1.108 32.770 31.700 -0.063 0.000 0.881 101 A N 3.229 125.983 122.820 -0.110 0.000 1.986 101 A HA -0.241 4.079 4.320 0.000 0.000 0.220 101 A C 2.014 179.539 177.584 -0.098 0.000 1.171 101 A CA 1.753 53.725 52.037 -0.108 0.000 0.640 101 A CB -1.163 17.808 19.000 -0.048 0.000 0.811 101 A HN 0.649 nan 8.150 nan 0.000 0.451 102 E N -0.276 119.887 120.200 -0.062 0.000 2.160 102 E HA -0.189 4.162 4.350 0.000 0.000 0.195 102 E C 1.069 177.636 176.600 -0.055 0.000 0.991 102 E CA 1.240 57.622 56.400 -0.031 0.000 0.810 102 E CB -0.134 29.570 29.700 0.005 0.000 0.742 102 E HN 0.578 nan 8.360 nan 0.000 0.466 103 N N -0.135 118.499 118.700 -0.110 0.000 2.336 103 N HA 0.102 4.843 4.740 0.000 0.000 0.189 103 N C -0.124 175.215 175.510 -0.285 0.000 1.113 103 N CA 0.332 53.287 53.050 -0.159 0.000 0.858 103 N CB 0.467 38.881 38.487 -0.122 0.000 0.970 103 N HN 0.099 nan 8.380 nan 0.000 0.471 104 I N 1.172 121.552 120.570 -0.316 0.000 2.342 104 I HA 0.167 4.337 4.170 0.000 0.000 0.291 104 I C -0.279 175.673 176.117 -0.275 0.000 1.010 104 I CA -0.335 60.712 61.300 -0.421 0.000 1.308 104 I CB 0.741 38.374 38.000 -0.612 0.000 1.400 104 I HN -0.103 nan 8.210 nan 0.000 0.488 105 N N 8.035 126.562 118.700 -0.288 0.000 2.399 105 N HA 0.607 5.347 4.740 0.000 0.000 0.284 105 N C -1.229 174.380 175.510 0.165 0.000 1.025 105 N CA -0.487 52.474 53.050 -0.147 0.000 0.885 105 N CB 2.827 40.930 38.487 -0.640 0.000 1.339 105 N HN 0.365 nan 8.380 nan 0.000 0.487 106 L N 1.700 123.101 121.223 0.297 0.000 2.409 106 L HA 0.513 4.853 4.340 0.000 0.000 0.262 106 L C -0.288 176.697 176.870 0.192 0.000 0.992 106 L CA -0.743 54.280 54.840 0.305 0.000 0.817 106 L CB 2.561 44.808 42.059 0.313 0.000 1.350 106 L HN 0.264 nan 8.230 nan 0.000 0.411 107 L N 2.094 123.298 121.223 -0.031 0.000 2.426 107 L HA 0.174 4.514 4.340 0.000 0.000 0.271 107 L C 0.436 177.303 176.870 -0.005 0.000 1.169 107 L CA 0.289 55.006 54.840 -0.206 0.000 0.836 107 L CB 0.456 42.324 42.059 -0.318 0.000 1.112 107 L HN 0.606 nan 8.230 nan 0.000 0.465 108 N N 1.887 120.587 118.700 -0.001 0.000 2.500 108 N HA 0.143 4.883 4.740 0.000 0.000 0.236 108 N C 0.779 176.298 175.510 0.015 0.000 1.022 108 N CA -0.296 52.770 53.050 0.026 0.000 0.935 108 N CB 0.995 39.500 38.487 0.031 0.000 1.147 108 N HN 0.807 nan 8.380 nan 0.000 0.512 109 G N 2.522 111.340 108.800 0.030 0.000 3.061 109 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 109 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 109 G C 0.314 175.228 174.900 0.023 0.000 1.175 109 G CA -0.015 45.105 45.100 0.032 0.000 0.812 109 G HN 0.658 nan 8.290 nan 0.000 0.523 110 N N 0.023 118.729 118.700 0.011 0.000 2.475 110 N HA 0.224 4.964 4.740 0.000 0.000 0.272 110 N C 0.258 175.767 175.510 -0.001 0.000 1.482 110 N CA -0.242 52.809 53.050 0.003 0.000 0.863 110 N CB 1.263 39.749 38.487 -0.002 0.000 1.400 110 N HN 0.221 nan 8.380 nan 0.000 0.489 111 A N 1.712 124.533 122.820 0.002 0.000 2.351 111 A HA 0.428 4.748 4.320 0.000 0.000 0.257 111 A C -0.612 176.972 177.584 -0.001 0.000 1.087 111 A CA -0.781 51.259 52.037 0.005 0.000 0.798 111 A CB 0.520 19.527 19.000 0.012 0.000 1.033 111 A HN -0.009 nan 8.150 nan 0.000 0.488 112 P HA -0.118 nan 4.420 nan 0.000 0.214 112 P C 0.010 177.306 177.300 -0.006 0.000 1.163 112 P CA 1.327 64.425 63.100 -0.003 0.000 0.883 112 P CB 0.016 31.716 31.700 -0.000 0.000 0.788 113 D N -0.474 119.926 120.400 -0.000 0.000 2.473 113 D HA 0.131 4.771 4.640 0.000 0.000 0.226 113 D C 1.334 177.635 176.300 0.001 0.000 1.089 113 D CA -0.581 53.418 54.000 -0.002 0.000 0.883 113 D CB 0.182 40.984 40.800 0.004 0.000 1.029 113 D HN -0.268 nan 8.370 nan 0.000 0.517 114 I N 2.420 122.984 120.570 -0.009 0.000 2.194 114 I HA -0.217 3.953 4.170 0.000 0.000 0.246 114 I C 1.826 177.944 176.117 0.002 0.000 1.093 114 I CA 1.149 62.444 61.300 -0.009 0.000 1.355 114 I CB -0.504 37.479 38.000 -0.029 0.000 1.046 114 I HN 0.513 nan 8.210 nan 0.000 0.413 115 D N 0.549 120.949 120.400 0.000 0.000 2.144 115 D HA -0.105 4.536 4.640 0.000 0.000 0.199 115 D C 2.167 178.482 176.300 0.025 0.000 0.984 115 D CA 1.370 55.376 54.000 0.010 0.000 0.834 115 D CB 0.355 41.157 40.800 0.004 0.000 0.955 115 D HN 0.307 nan 8.370 nan 0.000 0.465 116 A N 0.568 123.403 122.820 0.025 0.000 1.898 116 A HA -0.167 4.153 4.320 0.000 0.000 0.216 116 A C 2.107 179.725 177.584 0.056 0.000 1.181 116 A CA 1.723 53.782 52.037 0.037 0.000 0.620 116 A CB -0.475 18.544 19.000 0.031 0.000 0.819 116 A HN 0.156 nan 8.150 nan 0.000 0.442 117 E N 0.077 120.307 120.200 0.050 0.000 2.038 117 E HA -0.186 4.164 4.350 0.000 0.000 0.195 117 E C 1.920 178.575 176.600 0.092 0.000 1.000 117 E CA 1.951 58.390 56.400 0.065 0.000 0.803 117 E CB -0.910 28.809 29.700 0.032 0.000 0.750 117 E HN 0.559 nan 8.360 nan 0.000 0.448 118 C N 0.422 119.763 119.300 0.068 0.000 2.413 118 C HA -0.061 4.399 4.460 0.000 0.000 0.276 118 C C 2.775 177.849 174.990 0.141 0.000 1.248 118 C CA 1.152 60.228 59.018 0.095 0.000 1.742 118 C CB -1.043 26.734 27.740 0.061 0.000 2.017 118 C HN 0.475 nan 8.230 nan 0.000 0.481 119 R N 0.579 121.141 120.500 0.103 0.000 2.092 119 R HA -0.138 4.202 4.340 0.000 0.000 0.231 119 R C 2.255 178.623 176.300 0.113 0.000 1.119 119 R CA 1.413 57.569 56.100 0.093 0.000 0.970 119 R CB -0.269 30.068 30.300 0.063 0.000 0.864 119 R HN 0.619 nan 8.270 nan 0.000 0.440 120 Q N -0.935 118.944 119.800 0.131 0.000 2.124 120 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 120 Q C 1.744 177.874 176.000 0.217 0.000 0.977 120 Q CA 1.685 57.576 55.803 0.147 0.000 0.850 120 Q CB -0.202 28.622 28.738 0.144 0.000 0.901 120 Q HN 0.360 nan 8.270 nan 0.000 0.429 121 Y N 1.837 122.205 120.300 0.114 0.000 2.097 121 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 121 Y C 2.204 178.161 175.900 0.095 0.000 1.152 121 Y CA 1.518 59.713 58.100 0.159 0.000 1.136 121 Y CB 0.036 38.593 38.460 0.160 0.000 0.975 121 Y HN 0.067 nan 8.280 nan 0.000 0.498 122 E N 0.211 120.510 120.200 0.165 0.000 2.097 122 E HA -0.253 4.097 4.350 0.000 0.000 0.196 122 E C 2.111 178.703 176.600 -0.014 0.000 1.000 122 E CA 1.667 58.087 56.400 0.033 0.000 0.804 122 E CB -0.280 29.458 29.700 0.063 0.000 0.740 122 E HN 0.659 nan 8.360 nan 0.000 0.454 123 E N 0.381 120.601 120.200 0.033 0.000 2.077 123 E HA -0.161 4.189 4.350 0.000 0.000 0.193 123 E C 2.112 178.719 176.600 0.012 0.000 0.989 123 E CA 0.748 57.160 56.400 0.021 0.000 0.800 123 E CB 0.114 29.839 29.700 0.042 0.000 0.746 123 E HN 0.008 nan 8.360 nan 0.000 0.452 124 K N 0.592 121.023 120.400 0.051 0.000 2.026 124 K HA -0.136 4.184 4.320 0.000 0.000 0.208 124 K C 2.131 178.801 176.600 0.117 0.000 1.048 124 K CA 0.960 57.331 56.287 0.140 0.000 0.929 124 K CB -0.378 32.301 32.500 0.299 0.000 0.713 124 K HN 0.212 nan 8.250 nan 0.000 0.439 125 I N 0.617 121.046 120.570 -0.235 0.000 2.226 125 I HA -0.268 3.902 4.170 0.000 0.000 0.245 125 I C 2.729 178.771 176.117 -0.125 0.000 1.100 125 I CA 1.053 62.086 61.300 -0.445 0.000 1.374 125 I CB -0.230 37.392 38.000 -0.629 0.000 1.057 125 I HN 0.136 nan 8.210 nan 0.000 0.413 126 R N 1.028 121.474 120.500 -0.090 0.000 2.096 126 R HA -0.158 4.182 4.340 0.000 0.000 0.235 126 R C 2.484 178.762 176.300 -0.037 0.000 1.127 126 R CA 1.934 58.004 56.100 -0.050 0.000 0.968 126 R CB -0.279 29.999 30.300 -0.037 0.000 0.861 126 R HN 0.506 nan 8.270 nan 0.000 0.440 127 S N -0.765 114.900 115.700 -0.058 0.000 2.399 127 S HA -0.144 4.326 4.470 0.000 0.000 0.231 127 S C 1.651 176.131 174.600 -0.201 0.000 1.022 127 S CA 0.864 58.978 58.200 -0.144 0.000 0.983 127 S CB -0.491 62.575 63.200 -0.222 0.000 0.803 127 S HN 0.399 nan 8.310 nan 0.000 0.480 128 Y N 2.236 122.549 120.300 0.022 0.000 2.546 128 Y HA 0.365 4.915 4.550 0.000 0.000 0.287 128 Y C 2.225 178.126 175.900 0.002 0.000 1.158 128 Y CA 0.005 58.128 58.100 0.039 0.000 1.307 128 Y CB -0.239 38.267 38.460 0.077 0.000 1.036 128 Y HN 0.488 nan 8.280 nan 0.000 0.532 129 G N 0.033 108.878 108.800 0.074 0.000 4.677 129 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 129 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 129 G C 0.236 175.106 174.900 -0.050 0.000 1.506 129 G CA 0.266 45.378 45.100 0.019 0.000 1.016 129 G HN 0.267 nan 8.290 nan 0.000 0.653 130 K N -0.077 120.247 120.400 -0.126 0.000 2.546 130 K HA 0.663 4.983 4.320 0.000 0.000 0.264 130 K C -1.001 175.338 176.600 -0.435 0.000 0.937 130 K CA -0.945 55.190 56.287 -0.254 0.000 0.833 130 K CB 1.618 33.955 32.500 -0.270 0.000 1.378 130 K HN 0.266 nan 8.250 nan 0.000 0.432 131 I N 4.650 125.007 120.570 -0.356 0.000 2.371 131 I HA 0.094 4.264 4.170 0.000 0.000 0.290 131 I C 1.233 177.079 176.117 -0.452 0.000 1.028 131 I CA -0.469 60.598 61.300 -0.389 0.000 1.345 131 I CB 0.885 38.731 38.000 -0.257 0.000 1.407 131 I HN 0.688 nan 8.210 nan 0.000 0.501 132 H N 5.584 124.395 119.070 -0.431 0.000 2.436 132 H HA 0.165 4.721 4.556 0.000 0.000 0.294 132 H C -0.127 175.060 175.328 -0.235 0.000 1.048 132 H CA 0.788 56.563 56.048 -0.456 0.000 1.353 132 H CB 0.636 29.746 29.762 -1.087 0.000 1.414 132 H HN 0.292 nan 8.280 nan 0.000 0.536 133 L N -0.011 121.139 121.223 -0.121 0.000 2.505 133 L HA 0.326 4.666 4.340 0.000 0.000 0.266 133 L C -1.992 174.910 176.870 0.054 0.000 0.954 133 L CA -0.744 54.145 54.840 0.083 0.000 0.852 133 L CB 1.904 44.113 42.059 0.249 0.000 1.282 133 L HN -0.210 nan 8.230 nan 0.000 0.403 134 F N 5.709 125.671 119.950 0.020 0.000 2.449 134 F HA 0.633 5.161 4.527 0.001 0.000 0.342 134 F C -0.198 175.603 175.800 0.002 0.000 1.127 134 F CA -0.615 57.389 58.000 0.006 0.000 0.975 134 F CB 1.697 40.678 39.000 -0.032 0.000 1.146 134 F HN 0.589 nan 8.300 nan 0.000 0.444 135 M N 4.866 124.661 119.600 0.325 0.000 2.300 135 M HA 0.723 5.203 4.480 0.000 0.000 0.348 135 M C -0.368 176.029 176.300 0.162 0.000 1.151 135 M CA -0.026 55.376 55.300 0.170 0.000 1.046 135 M CB 1.161 33.796 32.600 0.058 0.000 1.647 135 M HN 0.721 nan 8.290 nan 0.000 0.451 136 G N 1.908 110.726 108.800 0.030 0.000 2.682 136 G HA2 0.711 4.672 3.960 0.000 0.000 0.290 136 G HA3 0.711 4.672 3.960 0.000 0.000 0.290 136 G C -1.271 173.575 174.900 -0.090 0.000 1.425 136 G CA -0.592 44.483 45.100 -0.041 0.000 0.807 136 G HN 0.937 nan 8.290 nan 0.000 0.482 137 G N -2.020 106.706 108.800 -0.122 0.000 2.938 137 G HA2 0.740 4.700 3.960 0.000 0.000 0.258 137 G HA3 0.740 4.700 3.960 0.000 0.000 0.258 137 G C -1.242 173.577 174.900 -0.135 0.000 1.356 137 G CA -0.423 44.603 45.100 -0.123 0.000 1.052 137 G HN 1.497 nan 8.290 nan 0.000 0.550 138 V N -0.802 119.028 119.914 -0.140 0.000 2.841 138 V HA 0.782 4.902 4.120 0.000 0.000 0.310 138 V C 0.546 176.491 176.094 -0.247 0.000 1.090 138 V CA 0.106 62.306 62.300 -0.168 0.000 0.930 138 V CB 1.652 33.421 31.823 -0.090 0.000 1.014 138 V HN 1.199 nan 8.190 nan 0.000 0.425 139 G N 3.141 111.638 108.800 -0.505 0.000 2.562 139 G HA2 0.221 4.181 3.960 0.000 0.000 0.275 139 G HA3 0.221 4.181 3.960 0.000 0.000 0.275 139 G C 0.532 175.313 174.900 -0.198 0.000 1.196 139 G CA -0.289 44.436 45.100 -0.626 0.000 0.908 139 G HN 0.782 nan 8.290 nan 0.000 0.524 140 N N 0.261 118.926 118.700 -0.059 0.000 2.223 140 N HA -0.097 4.643 4.740 0.000 0.000 0.185 140 N C 1.191 176.744 175.510 0.072 0.000 1.016 140 N CA 1.528 54.600 53.050 0.037 0.000 0.863 140 N CB 0.018 38.534 38.487 0.050 0.000 0.983 140 N HN 0.684 nan 8.380 nan 0.000 0.429 141 D N -1.777 118.606 120.400 -0.028 0.000 2.491 141 D HA 0.291 4.931 4.640 0.000 0.000 0.228 141 D C 1.019 177.116 176.300 -0.338 0.000 1.183 141 D CA -0.097 53.723 54.000 -0.299 0.000 0.827 141 D CB -0.312 40.304 40.800 -0.306 0.000 0.989 141 D HN 0.153 nan 8.370 nan 0.000 0.494 142 G N 0.890 109.733 108.800 0.072 0.000 2.179 142 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 142 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 142 G C 0.171 175.115 174.900 0.074 0.000 0.977 142 G CA 0.293 45.532 45.100 0.231 0.000 0.641 142 G HN 0.860 nan 8.290 nan 0.000 0.533 143 H N -0.461 118.615 119.070 0.011 0.000 2.848 143 H HA 0.615 5.171 4.556 0.000 0.000 0.341 143 H C 0.412 175.738 175.328 -0.003 0.000 1.060 143 H CA -0.290 55.763 56.048 0.009 0.000 1.444 143 H CB 0.921 30.704 29.762 0.035 0.000 1.446 143 H HN 0.453 nan 8.280 nan 0.000 0.583 144 I N 3.278 123.894 120.570 0.077 0.000 2.404 144 I HA 0.499 4.670 4.170 0.000 0.000 0.293 144 I C 0.533 176.644 176.117 -0.010 0.000 0.992 144 I CA 0.013 61.296 61.300 -0.028 0.000 1.149 144 I CB 0.600 38.566 38.000 -0.057 0.000 1.315 144 I HN 1.214 nan 8.210 nan 0.000 0.446 145 A N 5.612 128.375 122.820 -0.096 0.000 5.695 145 A HA -0.325 3.995 4.320 0.000 0.000 0.297 145 A C -0.034 177.484 177.584 -0.110 0.000 1.947 145 A CA 1.511 53.443 52.037 -0.176 0.000 0.717 145 A CB -1.322 17.601 19.000 -0.129 0.000 1.252 145 A HN 0.739 nan 8.150 nan 0.000 0.378 146 F N 1.740 121.710 119.950 0.034 0.000 2.916 146 F HA 0.271 4.799 4.527 0.000 0.000 0.294 146 F C 0.878 176.642 175.800 -0.061 0.000 1.189 146 F CA -0.739 57.228 58.000 -0.055 0.000 1.369 146 F CB -0.163 38.794 39.000 -0.072 0.000 0.961 146 F HN 0.331 nan 8.300 nan 0.000 0.508 147 N N 2.280 121.066 118.700 0.144 0.000 2.663 147 N HA 0.024 4.764 4.740 0.000 0.000 0.250 147 N C 0.309 175.861 175.510 0.070 0.000 1.129 147 N CA 0.035 53.134 53.050 0.082 0.000 0.995 147 N CB 0.506 39.028 38.487 0.058 0.000 1.324 147 N HN 0.245 nan 8.380 nan 0.000 0.512 148 E N 1.311 121.518 120.200 0.011 0.000 2.425 148 E HA 0.122 4.472 4.350 0.000 0.000 0.258 148 E C -2.109 174.448 176.600 -0.072 0.000 1.151 148 E CA -1.506 54.867 56.400 -0.046 0.000 0.958 148 E CB -0.174 29.465 29.700 -0.102 0.000 0.968 148 E HN 0.222 nan 8.360 nan 0.000 0.451 149 P HA -0.078 nan 4.420 nan 0.000 0.260 149 P C -0.257 176.897 177.300 -0.244 0.000 1.172 149 P CA 1.617 64.600 63.100 -0.195 0.000 0.760 149 P CB 0.231 31.792 31.700 -0.231 0.000 0.773 150 A N 1.988 124.560 122.820 -0.414 0.000 3.157 150 A HA -0.155 4.166 4.320 0.000 0.000 0.237 150 A C 0.648 178.033 177.584 -0.331 0.000 1.330 150 A CA 0.537 52.126 52.037 -0.748 0.000 0.992 150 A CB -2.450 16.254 19.000 -0.493 0.000 1.131 150 A HN 0.418 nan 8.150 nan 0.000 0.781 151 S N 0.555 116.166 115.700 -0.149 0.000 2.565 151 S HA 0.498 4.968 4.470 0.000 0.000 0.274 151 S C 0.653 175.295 174.600 0.069 0.000 1.309 151 S CA 0.478 58.667 58.200 -0.018 0.000 1.043 151 S CB 1.421 64.624 63.200 0.006 0.000 0.939 151 S HN 1.408 nan 8.310 nan 0.000 0.504 152 S N 1.982 117.735 115.700 0.088 0.000 2.560 152 S HA 0.117 4.587 4.470 0.000 0.000 0.284 152 S C 1.066 175.720 174.600 0.091 0.000 1.327 152 S CA -0.590 57.677 58.200 0.112 0.000 1.055 152 S CB -0.094 63.153 63.200 0.077 0.000 0.868 152 S HN 0.621 nan 8.310 nan 0.000 0.506 153 L N 3.484 124.764 121.223 0.095 0.000 2.610 153 L HA 0.100 4.440 4.340 0.000 0.000 0.232 153 L C 1.822 178.722 176.870 0.050 0.000 1.149 153 L CA 0.700 55.583 54.840 0.072 0.000 0.872 153 L CB -0.532 41.568 42.059 0.069 0.000 0.992 153 L HN 0.811 nan 8.230 nan 0.000 0.447 154 A N -0.673 122.174 122.820 0.046 0.000 2.564 154 A HA 0.229 4.549 4.320 0.000 0.000 0.279 154 A C 0.965 178.570 177.584 0.036 0.000 1.232 154 A CA -0.266 51.793 52.037 0.036 0.000 0.950 154 A CB 0.011 19.029 19.000 0.030 0.000 1.138 154 A HN 0.287 nan 8.150 nan 0.000 0.526 155 S N 0.327 116.051 115.700 0.040 0.000 2.584 155 S HA 0.539 5.010 4.470 0.000 0.000 0.270 155 S C 0.338 174.960 174.600 0.037 0.000 1.346 155 S CA -0.385 57.838 58.200 0.039 0.000 1.018 155 S CB 1.214 64.439 63.200 0.041 0.000 0.899 155 S HN 0.418 nan 8.310 nan 0.000 0.542 156 R N 0.164 120.689 120.500 0.042 0.000 2.981 156 R HA 0.502 4.842 4.340 0.000 0.000 0.228 156 R C -0.103 176.236 176.300 0.064 0.000 1.421 156 R CA -0.779 55.351 56.100 0.050 0.000 1.073 156 R CB 0.056 30.385 30.300 0.047 0.000 1.568 156 R HN 0.726 nan 8.270 nan 0.000 0.514 157 T N 3.072 117.680 114.554 0.090 0.000 2.888 157 T HA 0.246 4.597 4.350 0.000 0.000 0.301 157 T C 0.470 175.215 174.700 0.075 0.000 1.001 157 T CA 0.107 62.271 62.100 0.107 0.000 1.147 157 T CB 0.235 69.211 68.868 0.180 0.000 0.931 157 T HN 0.458 nan 8.240 nan 0.000 0.541 158 R N 2.169 122.705 120.500 0.060 0.000 2.741 158 R HA 0.488 4.828 4.340 0.000 0.000 0.274 158 R C -1.421 174.902 176.300 0.038 0.000 1.029 158 R CA -1.010 55.114 56.100 0.042 0.000 0.880 158 R CB 1.001 31.323 30.300 0.037 0.000 1.264 158 R HN 0.557 nan 8.270 nan 0.000 0.465 159 I N 0.887 121.470 120.570 0.021 0.000 2.519 159 I HA 0.334 4.504 4.170 0.000 0.000 0.287 159 I C -0.829 175.309 176.117 0.035 0.000 1.047 159 I CA -0.170 61.142 61.300 0.020 0.000 1.381 159 I CB 0.747 38.733 38.000 -0.023 0.000 1.417 159 I HN 0.642 nan 8.210 nan 0.000 0.540 160 K N 3.812 124.249 120.400 0.061 0.000 2.498 160 K HA 0.439 4.760 4.320 0.000 0.000 0.254 160 K C -1.224 175.425 176.600 0.081 0.000 0.933 160 K CA -0.492 55.828 56.287 0.056 0.000 0.806 160 K CB 2.097 34.624 32.500 0.045 0.000 1.301 160 K HN 0.540 nan 8.250 nan 0.000 0.432 161 T N 3.949 118.552 114.554 0.081 0.000 2.771 161 T HA 0.408 4.758 4.350 0.000 0.000 0.291 161 T C -0.114 174.515 174.700 -0.118 0.000 0.954 161 T CA -0.563 61.562 62.100 0.042 0.000 1.045 161 T CB 0.170 69.101 68.868 0.106 0.000 0.917 161 T HN 0.306 nan 8.240 nan 0.000 0.484 162 L N 2.855 123.935 121.223 -0.239 0.000 2.349 162 L HA 0.266 4.607 4.340 0.000 0.000 0.275 162 L C 1.248 177.992 176.870 -0.209 0.000 1.115 162 L CA -0.652 54.011 54.840 -0.294 0.000 0.820 162 L CB 0.261 42.071 42.059 -0.414 0.000 1.135 162 L HN 0.558 nan 8.230 nan 0.000 0.445 163 T N 1.277 115.725 114.554 -0.177 0.000 2.946 163 T HA -0.093 4.257 4.350 0.000 0.000 0.311 163 T C 1.330 175.977 174.700 -0.087 0.000 1.063 163 T CA 0.108 62.143 62.100 -0.108 0.000 1.139 163 T CB 0.248 69.052 68.868 -0.106 0.000 0.994 163 T HN 0.595 nan 8.240 nan 0.000 0.547 164 H N 2.651 121.651 119.070 -0.117 0.000 2.353 164 H HA -0.140 4.416 4.556 0.000 0.000 0.298 164 H C 1.313 176.598 175.328 -0.072 0.000 1.103 164 H CA 1.930 57.917 56.048 -0.101 0.000 1.293 164 H CB 0.318 30.030 29.762 -0.084 0.000 1.372 164 H HN 0.624 nan 8.280 nan 0.000 0.501 165 D N -0.345 119.979 120.400 -0.127 0.000 2.144 165 D HA -0.102 4.539 4.640 0.000 0.000 0.199 165 D C 1.996 178.238 176.300 -0.096 0.000 0.984 165 D CA 1.442 55.365 54.000 -0.129 0.000 0.834 165 D CB -0.321 40.456 40.800 -0.039 0.000 0.955 165 D HN 0.418 nan 8.370 nan 0.000 0.465 166 T N 0.976 115.491 114.554 -0.065 0.000 2.777 166 T HA -0.083 4.267 4.350 0.000 0.000 0.266 166 T C 2.013 176.698 174.700 -0.025 0.000 1.040 166 T CA 0.720 62.827 62.100 0.011 0.000 1.141 166 T CB 0.040 68.865 68.868 -0.072 0.000 0.868 166 T HN 0.155 nan 8.240 nan 0.000 0.444 167 R N 0.445 120.862 120.500 -0.140 0.000 2.081 167 R HA -0.042 4.298 4.340 0.000 0.000 0.235 167 R C 2.500 178.707 176.300 -0.154 0.000 1.131 167 R CA 0.984 56.987 56.100 -0.161 0.000 0.960 167 R CB -0.781 29.384 30.300 -0.225 0.000 0.856 167 R HN 0.240 nan 8.270 nan 0.000 0.436 168 V N 1.121 120.890 119.914 -0.242 0.000 2.295 168 V HA -0.265 3.855 4.120 0.000 0.000 0.246 168 V C 2.492 178.541 176.094 -0.076 0.000 1.049 168 V CA 2.015 64.203 62.300 -0.187 0.000 1.024 168 V CB -0.740 30.938 31.823 -0.242 0.000 0.648 168 V HN 0.418 nan 8.190 nan 0.000 0.447 169 A N 0.409 123.212 122.820 -0.028 0.000 1.883 169 A HA -0.232 4.088 4.320 0.000 0.000 0.217 169 A C 1.923 179.534 177.584 0.045 0.000 1.186 169 A CA 2.270 54.322 52.037 0.026 0.000 0.624 169 A CB -0.670 18.391 19.000 0.100 0.000 0.822 169 A HN 0.593 nan 8.150 nan 0.000 0.444 170 N N 0.135 118.925 118.700 0.149 0.000 2.467 170 N HA -0.051 4.690 4.740 0.000 0.000 0.184 170 N C 1.663 177.326 175.510 0.256 0.000 1.106 170 N CA 1.048 54.292 53.050 0.323 0.000 0.892 170 N CB -0.229 38.593 38.487 0.557 0.000 0.969 170 N HN 0.625 nan 8.380 nan 0.000 0.454 171 S N 0.413 116.168 115.700 0.091 0.000 2.469 171 S HA -0.081 4.389 4.470 0.000 0.000 0.238 171 S C 1.778 176.416 174.600 0.063 0.000 0.998 171 S CA 0.397 58.663 58.200 0.110 0.000 0.957 171 S CB -0.119 63.085 63.200 0.008 0.000 0.764 171 S HN 0.220 nan 8.310 nan 0.000 0.514 172 R N 0.220 120.624 120.500 -0.161 0.000 2.117 172 R HA -0.074 4.266 4.340 0.000 0.000 0.243 172 R C 1.260 177.410 176.300 -0.250 0.000 1.143 172 R CA 1.890 57.801 56.100 -0.316 0.000 0.968 172 R CB -0.611 29.301 30.300 -0.647 0.000 0.863 172 R HN 0.535 nan 8.270 nan 0.000 0.444 173 F N -1.300 118.751 119.950 0.167 0.000 2.811 173 F HA 0.114 4.641 4.527 0.001 0.000 0.301 173 F C 0.471 176.132 175.800 -0.232 0.000 1.151 173 F CA 0.198 58.203 58.000 0.008 0.000 1.412 173 F CB 0.150 39.172 39.000 0.036 0.000 1.113 173 F HN -0.130 nan 8.300 nan 0.000 0.579 174 F N 0.183 120.237 119.950 0.173 0.000 2.688 174 F HA 0.255 4.783 4.527 0.000 0.000 0.376 174 F C -0.039 175.798 175.800 0.061 0.000 1.428 174 F CA -1.132 56.940 58.000 0.119 0.000 1.156 174 F CB -0.311 38.727 39.000 0.064 0.000 1.141 174 F HN -0.112 nan 8.300 nan 0.000 0.521 175 D N 0.516 121.002 120.400 0.143 0.000 2.737 175 D HA -0.309 4.332 4.640 0.000 0.000 0.233 175 D C 0.026 176.368 176.300 0.069 0.000 1.155 175 D CA 1.213 55.264 54.000 0.086 0.000 0.667 175 D CB -1.398 39.450 40.800 0.079 0.000 1.060 175 D HN 0.628 nan 8.370 nan 0.000 0.427 176 N N -0.820 117.918 118.700 0.064 0.000 2.714 176 N HA -0.226 4.514 4.740 0.000 0.000 0.250 176 N C -0.750 174.780 175.510 0.035 0.000 1.117 176 N CA 1.381 54.451 53.050 0.033 0.000 0.719 176 N CB -0.404 38.088 38.487 0.009 0.000 1.081 176 N HN 0.459 nan 8.380 nan 0.000 0.557 177 D N -0.515 119.920 120.400 0.060 0.000 2.392 177 D HA 0.365 5.005 4.640 0.000 0.000 0.228 177 D C 1.080 177.376 176.300 -0.008 0.000 1.074 177 D CA -0.602 53.415 54.000 0.028 0.000 0.838 177 D CB 1.110 41.932 40.800 0.037 0.000 1.067 177 D HN -0.092 nan 8.370 nan 0.000 0.511 178 V N 3.996 123.889 119.914 -0.034 0.000 2.392 178 V HA -0.263 3.857 4.120 0.000 0.000 0.249 178 V C 1.746 177.770 176.094 -0.118 0.000 1.059 178 V CA 1.528 63.779 62.300 -0.082 0.000 1.051 178 V CB -0.562 31.230 31.823 -0.052 0.000 0.658 178 V HN 0.619 nan 8.190 nan 0.000 0.455 179 N N -0.017 118.635 118.700 -0.079 0.000 2.430 179 N HA -0.161 4.579 4.740 0.000 0.000 0.186 179 N C 1.733 177.155 175.510 -0.147 0.000 1.032 179 N CA 0.867 53.859 53.050 -0.096 0.000 0.893 179 N CB -0.275 38.179 38.487 -0.054 0.000 0.957 179 N HN 0.543 nan 8.380 nan 0.000 0.442 180 Q N 0.096 119.797 119.800 -0.166 0.000 2.354 180 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 180 Q C 0.065 175.658 176.000 -0.678 0.000 0.933 180 Q CA 0.125 55.789 55.803 -0.230 0.000 0.901 180 Q CB 0.488 29.231 28.738 0.008 0.000 1.007 180 Q HN 0.150 nan 8.270 nan 0.000 0.495 181 V N 3.466 122.925 119.914 -0.758 0.000 2.614 181 V HA 0.117 4.237 4.120 0.000 0.000 0.291 181 V C -2.117 173.511 176.094 -0.776 0.000 1.049 181 V CA -1.332 60.301 62.300 -1.111 0.000 1.038 181 V CB 0.661 32.114 31.823 -0.617 0.000 0.980 181 V HN 0.069 nan 8.190 nan 0.000 0.481 182 P HA 0.148 nan 4.420 nan 0.000 0.268 182 P C 0.196 177.261 177.300 -0.391 0.000 1.205 182 P CA -0.073 62.720 63.100 -0.512 0.000 0.771 182 P CB 0.565 31.989 31.700 -0.461 0.000 0.858 183 K N 1.235 121.376 120.400 -0.431 0.000 2.366 183 K HA 0.023 4.343 4.320 0.000 0.000 0.198 183 K C -0.130 176.019 176.600 -0.752 0.000 1.044 183 K CA 0.981 56.878 56.287 -0.650 0.000 0.973 183 K CB -0.060 31.904 32.500 -0.893 0.000 0.767 183 K HN 0.487 nan 8.250 nan 0.000 0.475 184 Y N -0.656 119.572 120.300 -0.120 0.000 2.524 184 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 184 Y C -0.482 175.374 175.900 -0.073 0.000 1.005 184 Y CA -1.580 56.457 58.100 -0.104 0.000 1.025 184 Y CB 2.091 40.509 38.460 -0.071 0.000 1.275 184 Y HN -0.208 nan 8.280 nan 0.000 0.460 185 A N 2.390 125.247 122.820 0.061 0.000 2.539 185 A HA 0.807 5.127 4.320 0.000 0.000 0.296 185 A C -1.755 175.878 177.584 0.081 0.000 1.073 185 A CA -0.850 51.211 52.037 0.041 0.000 0.700 185 A CB 1.320 20.277 19.000 -0.072 0.000 1.296 185 A HN 0.740 nan 8.150 nan 0.000 0.405 186 L N 1.111 122.381 121.223 0.077 0.000 2.326 186 L HA 0.675 5.015 4.340 0.000 0.000 0.278 186 L C 0.419 177.345 176.870 0.094 0.000 1.092 186 L CA -0.156 54.717 54.840 0.054 0.000 0.810 186 L CB 1.581 43.640 42.059 -0.001 0.000 1.153 186 L HN 0.795 nan 8.230 nan 0.000 0.439 187 T N 1.639 116.247 114.554 0.090 0.000 2.923 187 T HA 0.426 4.776 4.350 0.000 0.000 0.311 187 T C -0.672 174.087 174.700 0.098 0.000 1.183 187 T CA -0.565 61.604 62.100 0.115 0.000 1.020 187 T CB 1.554 70.528 68.868 0.177 0.000 1.165 187 T HN 0.366 nan 8.240 nan 0.000 0.482 188 V N 2.510 122.495 119.914 0.118 0.000 2.843 188 V HA 0.802 4.922 4.120 0.000 0.000 0.305 188 V C 1.007 177.132 176.094 0.051 0.000 1.065 188 V CA 0.107 62.483 62.300 0.127 0.000 1.116 188 V CB 0.265 32.184 31.823 0.160 0.000 0.968 188 V HN 1.025 nan 8.190 nan 0.000 0.487 189 G N 1.589 110.417 108.800 0.046 0.000 2.535 189 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 189 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 189 G C 0.674 175.568 174.900 -0.010 0.000 1.237 189 G CA -0.188 44.927 45.100 0.026 0.000 0.986 189 G HN 0.838 nan 8.290 nan 0.000 0.494 190 V N 0.897 120.812 119.914 0.001 0.000 2.358 190 V HA -0.056 4.064 4.120 0.000 0.000 0.246 190 V C 3.030 179.123 176.094 -0.003 0.000 1.047 190 V CA 2.314 64.607 62.300 -0.010 0.000 1.035 190 V CB -0.956 30.879 31.823 0.020 0.000 0.658 190 V HN 0.815 nan 8.190 nan 0.000 0.452 191 G N 0.011 108.821 108.800 0.016 0.000 2.422 191 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 191 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 191 G C 1.670 176.582 174.900 0.020 0.000 1.146 191 G CA 1.520 46.635 45.100 0.024 0.000 0.769 191 G HN 0.481 nan 8.290 nan 0.000 0.547 192 T N 1.526 116.089 114.554 0.015 0.000 2.684 192 T HA -0.109 4.241 4.350 0.000 0.000 0.267 192 T C 2.408 177.113 174.700 0.007 0.000 1.036 192 T CA 1.148 63.262 62.100 0.023 0.000 1.148 192 T CB -0.270 68.627 68.868 0.048 0.000 0.863 192 T HN 0.150 nan 8.240 nan 0.000 0.436 193 L N 0.292 121.461 121.223 -0.091 0.000 2.017 193 L HA -0.020 4.320 4.340 0.000 0.000 0.208 193 L C 2.458 179.307 176.870 -0.035 0.000 1.073 193 L CA 1.160 55.881 54.840 -0.198 0.000 0.745 193 L CB -0.539 41.328 42.059 -0.320 0.000 0.894 193 L HN 0.231 nan 8.230 nan 0.000 0.432 194 L N -0.661 120.583 121.223 0.035 0.000 2.362 194 L HA -0.189 4.151 4.340 0.000 0.000 0.219 194 L C 1.649 178.639 176.870 0.200 0.000 1.134 194 L CA 0.548 55.497 54.840 0.181 0.000 0.807 194 L CB -0.500 41.639 42.059 0.133 0.000 0.927 194 L HN 0.268 nan 8.230 nan 0.000 0.447 195 D N 0.485 120.951 120.400 0.109 0.000 2.348 195 D HA 0.038 4.679 4.640 0.000 0.000 0.216 195 D C 1.074 177.436 176.300 0.103 0.000 0.970 195 D CA 0.385 54.433 54.000 0.080 0.000 0.889 195 D CB 0.059 40.879 40.800 0.033 0.000 0.912 195 D HN 0.233 nan 8.370 nan 0.000 0.524 196 A N 0.597 123.516 122.820 0.164 0.000 2.445 196 A HA 0.038 4.358 4.320 0.000 0.000 0.242 196 A C 1.430 179.144 177.584 0.217 0.000 1.075 196 A CA -0.196 51.933 52.037 0.152 0.000 0.777 196 A CB 0.508 19.640 19.000 0.221 0.000 1.013 196 A HN 0.067 nan 8.150 nan 0.000 0.493 197 E N 0.226 120.493 120.200 0.111 0.000 2.106 197 E HA -0.119 4.231 4.350 0.000 0.000 0.192 197 E C 0.488 177.256 176.600 0.281 0.000 0.984 197 E CA 1.348 57.840 56.400 0.153 0.000 0.806 197 E CB 0.155 29.907 29.700 0.087 0.000 0.750 197 E HN 0.745 nan 8.360 nan 0.000 0.458 198 E N -0.722 119.612 120.200 0.223 0.000 2.366 198 E HA 0.354 4.704 4.350 0.000 0.000 0.278 198 E C -1.871 174.775 176.600 0.075 0.000 0.923 198 E CA -0.661 55.863 56.400 0.207 0.000 0.761 198 E CB 2.297 32.138 29.700 0.234 0.000 1.231 198 E HN -0.100 nan 8.360 nan 0.000 0.443 199 V N 4.450 124.331 119.914 -0.056 0.000 2.531 199 V HA 0.452 4.572 4.120 0.000 0.000 0.301 199 V C -0.410 175.676 176.094 -0.014 0.000 1.034 199 V CA -0.677 61.575 62.300 -0.080 0.000 0.865 199 V CB 1.675 33.310 31.823 -0.313 0.000 0.995 199 V HN 0.788 nan 8.190 nan 0.000 0.424 200 M N 6.425 126.049 119.600 0.041 0.000 2.190 200 M HA 0.618 5.098 4.480 0.000 0.000 0.312 200 M C -1.920 174.375 176.300 -0.008 0.000 0.990 200 M CA -0.459 54.858 55.300 0.028 0.000 0.927 200 M CB 1.162 33.825 32.600 0.105 0.000 1.571 200 M HN 0.427 nan 8.290 nan 0.000 0.427 201 I N 5.480 126.016 120.570 -0.056 0.000 2.377 201 I HA 0.388 4.559 4.170 0.000 0.000 0.293 201 I C -0.767 175.299 176.117 -0.086 0.000 0.987 201 I CA -0.808 60.447 61.300 -0.074 0.000 1.185 201 I CB 1.467 39.412 38.000 -0.091 0.000 1.341 201 I HN 0.626 nan 8.210 nan 0.000 0.455 202 L N 6.954 128.127 121.223 -0.083 0.000 2.289 202 L HA 0.469 4.809 4.340 0.000 0.000 0.285 202 L C -0.055 176.762 176.870 -0.087 0.000 1.049 202 L CA -0.454 54.335 54.840 -0.085 0.000 0.804 202 L CB 1.527 43.537 42.059 -0.083 0.000 1.195 202 L HN 0.204 nan 8.230 nan 0.000 0.428 203 V N 5.624 125.485 119.914 -0.089 0.000 2.407 203 V HA 0.544 4.665 4.120 0.000 0.000 0.291 203 V C -0.266 175.791 176.094 -0.062 0.000 1.018 203 V CA -0.567 61.686 62.300 -0.077 0.000 0.842 203 V CB 1.678 33.448 31.823 -0.088 0.000 0.996 203 V HN 0.481 nan 8.190 nan 0.000 0.426 204 L N 4.254 125.452 121.223 -0.043 0.000 2.410 204 L HA 0.953 5.294 4.340 0.000 0.000 0.270 204 L C 0.402 177.263 176.870 -0.014 0.000 0.983 204 L CA -0.379 54.445 54.840 -0.028 0.000 0.822 204 L CB 2.034 44.081 42.059 -0.018 0.000 1.285 204 L HN 0.927 nan 8.230 nan 0.000 0.409 205 G N 1.104 109.898 108.800 -0.011 0.000 2.663 205 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 205 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 205 G C 0.457 175.356 174.900 -0.002 0.000 1.246 205 G CA -0.167 44.932 45.100 -0.002 0.000 0.795 205 G HN 0.823 nan 8.290 nan 0.000 0.627 206 S N -0.429 115.273 115.700 0.003 0.000 2.399 206 S HA -0.122 4.348 4.470 0.000 0.000 0.231 206 S C 1.861 176.469 174.600 0.013 0.000 1.022 206 S CA 1.807 60.010 58.200 0.005 0.000 0.983 206 S CB -0.113 63.091 63.200 0.006 0.000 0.803 206 S HN 0.719 nan 8.310 nan 0.000 0.480 207 Q N 0.726 120.537 119.800 0.017 0.000 2.297 207 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 207 Q C 1.087 177.108 176.000 0.035 0.000 0.981 207 Q CA 1.077 56.896 55.803 0.028 0.000 0.876 207 Q CB -0.142 28.611 28.738 0.026 0.000 0.921 207 Q HN 0.432 nan 8.270 nan 0.000 0.446 208 K N -0.692 119.721 120.400 0.021 0.000 2.374 208 K HA 0.194 4.514 4.320 0.000 0.000 0.196 208 K C 1.301 177.909 176.600 0.014 0.000 1.023 208 K CA 0.357 56.657 56.287 0.020 0.000 1.103 208 K CB 0.190 32.686 32.500 -0.006 0.000 0.848 208 K HN 0.102 nan 8.250 nan 0.000 0.528 209 A N 0.403 123.229 122.820 0.009 0.000 1.930 209 A HA -0.077 4.243 4.320 0.000 0.000 0.217 209 A C 1.854 179.424 177.584 -0.025 0.000 1.175 209 A CA 1.152 53.182 52.037 -0.011 0.000 0.627 209 A CB -0.416 18.579 19.000 -0.008 0.000 0.815 209 A HN 0.237 nan 8.150 nan 0.000 0.443 210 L N -1.011 120.214 121.223 0.004 0.000 2.156 210 L HA -0.111 4.230 4.340 0.000 0.000 0.208 210 L C 3.041 179.814 176.870 -0.160 0.000 1.095 210 L CA 0.835 55.643 54.840 -0.054 0.000 0.770 210 L CB -0.462 41.635 42.059 0.063 0.000 0.914 210 L HN 0.431 nan 8.230 nan 0.000 0.439 211 A N -0.100 122.754 122.820 0.057 0.000 1.930 211 A HA -0.178 4.142 4.320 0.000 0.000 0.217 211 A C 2.282 179.841 177.584 -0.043 0.000 1.175 211 A CA 1.185 53.293 52.037 0.118 0.000 0.627 211 A CB -0.579 18.554 19.000 0.221 0.000 0.815 211 A HN 0.343 nan 8.150 nan 0.000 0.443 212 L N -0.586 120.604 121.223 -0.055 0.000 2.056 212 L HA -0.204 4.136 4.340 0.000 0.000 0.207 212 L C 2.770 179.572 176.870 -0.112 0.000 1.078 212 L CA 2.201 56.994 54.840 -0.079 0.000 0.749 212 L CB -0.518 41.498 42.059 -0.072 0.000 0.901 212 L HN 0.622 nan 8.230 nan 0.000 0.433 213 Q N -0.413 119.303 119.800 -0.140 0.000 2.124 213 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 213 Q C 2.068 177.932 176.000 -0.226 0.000 0.977 213 Q CA 1.701 57.411 55.803 -0.156 0.000 0.850 213 Q CB 0.060 28.704 28.738 -0.157 0.000 0.901 213 Q HN 0.600 nan 8.270 nan 0.000 0.429 214 A N 0.747 123.340 122.820 -0.378 0.000 1.902 214 A HA -0.086 4.234 4.320 0.000 0.000 0.217 214 A C 2.273 179.721 177.584 -0.226 0.000 1.181 214 A CA 1.650 53.398 52.037 -0.483 0.000 0.623 214 A CB -0.807 17.603 19.000 -0.984 0.000 0.818 214 A HN 0.522 nan 8.150 nan 0.000 0.443 215 A N -0.797 121.941 122.820 -0.136 0.000 1.902 215 A HA 0.040 4.360 4.320 0.000 0.000 0.217 215 A C 2.206 179.759 177.584 -0.052 0.000 1.181 215 A CA 1.942 53.943 52.037 -0.060 0.000 0.623 215 A CB -0.670 18.302 19.000 -0.048 0.000 0.818 215 A HN 0.384 nan 8.150 nan 0.000 0.443 216 V N -0.777 119.100 119.914 -0.062 0.000 2.426 216 V HA -0.064 4.056 4.120 0.000 0.000 0.242 216 V C 2.045 178.136 176.094 -0.006 0.000 1.036 216 V CA 1.816 64.106 62.300 -0.017 0.000 1.044 216 V CB -0.454 31.366 31.823 -0.005 0.000 0.688 216 V HN 0.604 nan 8.190 nan 0.000 0.462 217 E N -0.164 120.010 120.200 -0.043 0.000 2.473 217 E HA 0.222 4.572 4.350 0.000 0.000 0.204 217 E C 1.182 177.739 176.600 -0.071 0.000 0.994 217 E CA 0.298 56.671 56.400 -0.046 0.000 0.945 217 E CB 0.541 30.212 29.700 -0.049 0.000 0.990 217 E HN 0.583 nan 8.360 nan 0.000 0.493 218 G N 0.350 109.087 108.800 -0.105 0.000 2.535 218 G HA2 0.233 4.193 3.960 0.000 0.000 0.282 218 G HA3 0.233 4.193 3.960 0.000 0.000 0.282 218 G C -0.115 174.749 174.900 -0.060 0.000 1.350 218 G CA -0.554 44.477 45.100 -0.115 0.000 1.039 218 G HN 0.134 nan 8.290 nan 0.000 0.509 219 C N -1.381 117.895 119.300 -0.041 0.000 2.325 219 C HA 0.600 5.060 4.460 0.000 0.000 0.370 219 C C 0.819 175.819 174.990 0.017 0.000 1.217 219 C CA -0.639 58.374 59.018 -0.008 0.000 2.254 219 C CB 0.999 28.740 27.740 0.000 0.000 2.282 219 C HN 0.644 nan 8.230 nan 0.000 0.564 220 V N 2.887 122.817 119.914 0.027 0.000 2.583 220 V HA 0.621 4.741 4.120 0.000 0.000 0.287 220 V C -0.437 175.694 176.094 0.062 0.000 1.051 220 V CA 0.160 62.489 62.300 0.048 0.000 1.010 220 V CB 0.646 32.493 31.823 0.039 0.000 0.988 220 V HN 1.166 nan 8.190 nan 0.000 0.478 221 N N 1.690 120.455 118.700 0.108 0.000 2.710 221 N HA 0.350 5.090 4.740 0.000 0.000 0.257 221 N C -0.087 175.557 175.510 0.224 0.000 1.327 221 N CA -0.278 52.855 53.050 0.139 0.000 0.861 221 N CB 0.969 39.568 38.487 0.187 0.000 1.532 221 N HN 0.840 nan 8.380 nan 0.000 0.499 222 H N -0.183 118.938 119.070 0.084 0.000 2.539 222 H HA 0.247 4.804 4.556 0.000 0.000 0.267 222 H C 0.424 175.784 175.328 0.053 0.000 0.982 222 H CA -0.390 55.697 56.048 0.066 0.000 1.146 222 H CB 0.178 29.965 29.762 0.042 0.000 1.382 222 H HN 0.302 nan 8.280 nan 0.000 0.577 223 M N 0.173 119.916 119.600 0.239 0.000 2.288 223 M HA -0.011 4.470 4.480 0.000 0.000 0.266 223 M C -0.371 175.833 176.300 -0.159 0.000 1.072 223 M CA 0.667 55.955 55.300 -0.020 0.000 1.132 223 M CB -0.444 32.173 32.600 0.028 0.000 1.386 223 M HN 0.409 nan 8.290 nan 0.000 0.432 224 W N 1.149 122.485 121.300 0.061 0.000 2.406 224 W HA 0.272 4.932 4.660 0.000 0.000 0.308 224 W C 1.286 177.832 176.519 0.044 0.000 0.965 224 W CA -0.422 56.949 57.345 0.043 0.000 1.589 224 W CB 0.064 29.541 29.460 0.029 0.000 1.417 224 W HN 0.180 nan 8.180 nan 0.000 0.415 225 T N -1.745 112.911 114.554 0.170 0.000 3.051 225 T HA -0.213 4.137 4.350 0.000 0.000 0.269 225 T C 1.720 176.484 174.700 0.107 0.000 1.127 225 T CA 0.693 62.871 62.100 0.130 0.000 1.107 225 T CB -0.013 68.906 68.868 0.086 0.000 0.898 225 T HN 0.260 nan 8.240 nan 0.000 0.517 226 I N 3.248 123.890 120.570 0.120 0.000 2.530 226 I HA -0.154 4.016 4.170 0.000 0.000 0.257 226 I C 2.388 178.544 176.117 0.065 0.000 1.179 226 I CA 1.010 62.351 61.300 0.069 0.000 1.440 226 I CB -0.554 37.491 38.000 0.076 0.000 1.087 226 I HN 0.472 nan 8.210 nan 0.000 0.440 227 S N -0.434 115.329 115.700 0.104 0.000 2.469 227 S HA -0.213 4.257 4.470 0.000 0.000 0.238 227 S C 2.343 176.980 174.600 0.061 0.000 0.998 227 S CA 0.740 58.983 58.200 0.073 0.000 0.957 227 S CB -1.955 61.303 63.200 0.096 0.000 0.764 227 S HN 0.715 nan 8.310 nan 0.000 0.514 228 C N 0.955 120.293 119.300 0.064 0.000 2.409 228 C HA 0.161 4.622 4.460 0.000 0.000 0.284 228 C C 2.290 177.314 174.990 0.057 0.000 1.354 228 C CA -0.038 59.014 59.018 0.057 0.000 1.787 228 C CB -1.970 25.800 27.740 0.049 0.000 1.900 228 C HN 0.604 nan 8.230 nan 0.000 0.520 229 L N 0.644 121.891 121.223 0.040 0.000 2.456 229 L HA -0.121 4.219 4.340 0.000 0.000 0.224 229 L C 2.924 179.839 176.870 0.075 0.000 1.148 229 L CA 1.181 56.050 54.840 0.049 0.000 0.825 229 L CB -0.751 41.308 42.059 0.001 0.000 0.937 229 L HN 0.505 nan 8.230 nan 0.000 0.450 230 Q N 0.095 119.930 119.800 0.057 0.000 2.291 230 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 230 Q C 1.903 177.940 176.000 0.061 0.000 0.970 230 Q CA 1.025 56.860 55.803 0.055 0.000 0.876 230 Q CB 0.018 28.778 28.738 0.038 0.000 0.935 230 Q HN 0.580 nan 8.270 nan 0.000 0.455 231 L N -0.371 120.893 121.223 0.069 0.000 2.592 231 L HA 0.109 4.449 4.340 0.000 0.000 0.227 231 L C 0.899 177.807 176.870 0.063 0.000 1.127 231 L CA -0.157 54.716 54.840 0.055 0.000 0.884 231 L CB -0.008 42.080 42.059 0.047 0.000 1.065 231 L HN 0.217 nan 8.230 nan 0.000 0.457 232 H N 2.354 121.438 119.070 0.022 0.000 2.489 232 H HA 0.196 4.752 4.556 0.000 0.000 0.322 232 H C -1.584 173.765 175.328 0.035 0.000 1.091 232 H CA -1.592 54.471 56.048 0.026 0.000 1.291 232 H CB 2.214 31.990 29.762 0.024 0.000 1.436 232 H HN -0.098 nan 8.280 nan 0.000 0.480 233 P HA -0.026 nan 4.420 nan 0.000 0.226 233 P C 0.009 177.364 177.300 0.092 0.000 1.153 233 P CA 0.860 63.921 63.100 -0.064 0.000 0.777 233 P CB 0.752 32.379 31.700 -0.121 0.000 0.794 234 K N 0.084 120.668 120.400 0.306 0.000 2.992 234 K HA 0.527 4.847 4.320 0.000 0.000 0.178 234 K C -1.218 175.573 176.600 0.317 0.000 1.122 234 K CA -0.382 56.086 56.287 0.301 0.000 0.926 234 K CB 0.926 33.583 32.500 0.261 0.000 1.121 234 K HN -0.084 nan 8.250 nan 0.000 0.610 235 A N 3.004 125.947 122.820 0.205 0.000 2.324 235 A HA 0.767 5.087 4.320 0.000 0.000 0.330 235 A C -0.628 176.964 177.584 0.014 0.000 1.165 235 A CA -0.693 51.377 52.037 0.054 0.000 0.813 235 A CB 0.636 19.654 19.000 0.031 0.000 1.197 235 A HN 0.544 nan 8.150 nan 0.000 0.484 236 I N 2.186 122.735 120.570 -0.035 0.000 2.582 236 I HA 0.371 4.541 4.170 0.000 0.000 0.292 236 I C -0.606 175.424 176.117 -0.145 0.000 1.066 236 I CA -0.306 60.937 61.300 -0.095 0.000 1.053 236 I CB 2.121 40.069 38.000 -0.086 0.000 1.241 236 I HN 0.541 nan 8.210 nan 0.000 0.421 237 M N 5.974 125.440 119.600 -0.224 0.000 2.243 237 M HA 0.491 4.971 4.480 0.000 0.000 0.324 237 M C -1.040 175.079 176.300 -0.302 0.000 1.031 237 M CA -0.826 54.337 55.300 -0.227 0.000 0.949 237 M CB 2.283 34.743 32.600 -0.233 0.000 1.615 237 M HN 0.201 nan 8.290 nan 0.000 0.430 238 V N 2.882 122.641 119.914 -0.258 0.000 2.384 238 V HA 0.450 4.570 4.120 0.000 0.000 0.287 238 V C -0.428 175.535 176.094 -0.218 0.000 1.020 238 V CA -0.574 61.535 62.300 -0.318 0.000 0.850 238 V CB 1.515 33.197 31.823 -0.235 0.000 0.987 238 V HN 0.975 nan 8.190 nan 0.000 0.436 239 C N 4.042 123.207 119.300 -0.224 0.000 2.561 239 C HA 0.688 5.148 4.460 0.000 0.000 0.319 239 C C 0.010 174.929 174.990 -0.119 0.000 1.198 239 C CA -0.878 58.047 59.018 -0.155 0.000 1.665 239 C CB 1.550 29.195 27.740 -0.157 0.000 2.258 239 C HN 0.983 nan 8.230 nan 0.000 0.493 240 D N 0.648 121.000 120.400 -0.080 0.000 2.506 240 D HA 0.140 4.780 4.640 0.000 0.000 0.272 240 D C 0.797 177.067 176.300 -0.050 0.000 1.214 240 D CA -0.571 53.395 54.000 -0.057 0.000 1.067 240 D CB 0.385 41.164 40.800 -0.036 0.000 1.117 240 D HN 0.726 nan 8.370 nan 0.000 0.578 241 E N -0.485 119.694 120.200 -0.035 0.000 2.047 241 E HA -0.089 4.261 4.350 0.000 0.000 0.191 241 E C -0.789 175.798 176.600 -0.022 0.000 0.987 241 E CA 0.544 56.928 56.400 -0.027 0.000 0.799 241 E CB -0.765 28.925 29.700 -0.018 0.000 0.752 241 E HN 0.364 nan 8.360 nan 0.000 0.449 242 P HA -0.123 nan 4.420 nan 0.000 0.222 242 P C 1.308 178.598 177.300 -0.017 0.000 1.147 242 P CA 1.398 64.490 63.100 -0.013 0.000 0.790 242 P CB -0.062 31.633 31.700 -0.007 0.000 0.780 243 S N -0.859 114.825 115.700 -0.026 0.000 2.522 243 S HA -0.048 4.422 4.470 0.000 0.000 0.227 243 S C 1.654 176.231 174.600 -0.037 0.000 0.986 243 S CA 1.212 59.393 58.200 -0.032 0.000 0.929 243 S CB -1.615 61.559 63.200 -0.043 0.000 0.769 243 S HN 0.307 nan 8.310 nan 0.000 0.529 244 T N -1.349 113.184 114.554 -0.035 0.000 3.086 244 T HA 0.304 4.654 4.350 0.000 0.000 0.250 244 T C 1.542 176.231 174.700 -0.018 0.000 1.074 244 T CA -0.250 61.832 62.100 -0.031 0.000 0.988 244 T CB -0.313 68.538 68.868 -0.028 0.000 0.988 244 T HN 0.116 nan 8.240 nan 0.000 0.530 245 M N 1.461 121.051 119.600 -0.016 0.000 2.358 245 M HA 0.055 4.536 4.480 0.000 0.000 0.264 245 M C 1.594 177.886 176.300 -0.013 0.000 1.064 245 M CA 1.127 56.421 55.300 -0.011 0.000 1.093 245 M CB -0.726 31.869 32.600 -0.008 0.000 1.401 245 M HN 0.332 nan 8.290 nan 0.000 0.440 246 E N 0.089 120.277 120.200 -0.021 0.000 2.474 246 E HA 0.233 4.583 4.350 0.000 0.000 0.195 246 E C 0.618 177.200 176.600 -0.029 0.000 1.039 246 E CA -0.011 56.373 56.400 -0.027 0.000 0.881 246 E CB 0.343 30.019 29.700 -0.040 0.000 0.970 246 E HN 0.451 nan 8.360 nan 0.000 0.486 247 L N 1.259 122.471 121.223 -0.019 0.000 2.453 247 L HA 0.142 4.482 4.340 0.000 0.000 0.261 247 L C 0.926 177.796 176.870 0.000 0.000 1.179 247 L CA -0.123 54.713 54.840 -0.006 0.000 0.813 247 L CB 0.461 42.532 42.059 0.020 0.000 1.110 247 L HN -0.272 nan 8.230 nan 0.000 0.466 248 K N 0.385 120.787 120.400 0.003 0.000 2.258 248 K HA 0.085 4.406 4.320 0.000 0.000 0.264 248 K C 0.977 177.584 176.600 0.012 0.000 1.007 248 K CA -0.506 55.781 56.287 -0.000 0.000 0.941 248 K CB 1.318 33.812 32.500 -0.010 0.000 0.966 248 K HN 0.327 nan 8.250 nan 0.000 0.480 249 V N 3.086 123.003 119.914 0.006 0.000 2.282 249 V HA -0.331 3.789 4.120 0.000 0.000 0.249 249 V C 2.266 178.368 176.094 0.014 0.000 1.057 249 V CA 2.208 64.514 62.300 0.010 0.000 1.032 249 V CB -0.669 31.155 31.823 0.003 0.000 0.645 249 V HN 0.843 nan 8.190 nan 0.000 0.447 250 K N -0.246 120.155 120.400 0.001 0.000 2.147 250 K HA -0.153 4.167 4.320 0.000 0.000 0.205 250 K C 1.915 178.513 176.600 -0.003 0.000 1.049 250 K CA 1.907 58.190 56.287 -0.007 0.000 0.936 250 K CB -0.741 31.740 32.500 -0.032 0.000 0.722 250 K HN 0.429 nan 8.250 nan 0.000 0.446 251 T N 1.702 116.262 114.554 0.011 0.000 2.737 251 T HA -0.095 4.256 4.350 0.000 0.000 0.265 251 T C 1.679 176.473 174.700 0.156 0.000 1.038 251 T CA 1.157 63.286 62.100 0.049 0.000 1.144 251 T CB -0.203 68.726 68.868 0.102 0.000 0.866 251 T HN 0.113 nan 8.240 nan 0.000 0.434 252 L N 1.164 122.476 121.223 0.147 0.000 2.141 252 L HA 0.105 4.445 4.340 0.000 0.000 0.209 252 L C 2.516 179.456 176.870 0.115 0.000 1.094 252 L CA 1.425 56.366 54.840 0.168 0.000 0.763 252 L CB -0.531 41.582 42.059 0.089 0.000 0.908 252 L HN -0.016 nan 8.230 nan 0.000 0.437 253 R N -1.138 119.401 120.500 0.066 0.000 2.080 253 R HA -0.270 4.070 4.340 0.000 0.000 0.236 253 R C 2.289 178.607 176.300 0.029 0.000 1.137 253 R CA 2.182 58.305 56.100 0.039 0.000 0.943 253 R CB -1.092 29.226 30.300 0.029 0.000 0.846 253 R HN 0.475 nan 8.270 nan 0.000 0.431 254 Y N 0.428 120.642 120.300 -0.143 0.000 2.097 254 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 254 Y C 2.075 177.822 175.900 -0.254 0.000 1.152 254 Y CA 2.091 60.035 58.100 -0.260 0.000 1.136 254 Y CB -0.729 37.459 38.460 -0.453 0.000 0.975 254 Y HN -0.021 nan 8.280 nan 0.000 0.498 255 F N 0.411 120.340 119.950 -0.034 0.000 2.186 255 F HA -0.192 4.335 4.527 0.000 0.000 0.299 255 F C 2.399 178.112 175.800 -0.145 0.000 1.090 255 F CA 1.399 59.318 58.000 -0.136 0.000 1.307 255 F CB -0.976 37.997 39.000 -0.044 0.000 1.019 255 F HN 0.131 nan 8.300 nan 0.000 0.489 256 N N 0.787 119.531 118.700 0.072 0.000 2.069 256 N HA -0.212 4.529 4.740 0.000 0.000 0.191 256 N C 1.869 177.358 175.510 -0.034 0.000 1.031 256 N CA 1.846 54.904 53.050 0.012 0.000 0.852 256 N CB -0.339 38.156 38.487 0.012 0.000 1.018 256 N HN 0.567 nan 8.380 nan 0.000 0.423 257 E N 0.715 120.868 120.200 -0.078 0.000 2.158 257 E HA -0.034 4.316 4.350 0.000 0.000 0.191 257 E C 2.108 178.632 176.600 -0.127 0.000 0.982 257 E CA 0.363 56.709 56.400 -0.090 0.000 0.823 257 E CB -0.411 29.235 29.700 -0.089 0.000 0.766 257 E HN 0.264 nan 8.360 nan 0.000 0.468 258 L N 0.795 121.887 121.223 -0.218 0.000 2.083 258 L HA -0.108 4.233 4.340 0.000 0.000 0.209 258 L C 1.954 178.783 176.870 -0.068 0.000 1.083 258 L CA 1.191 55.918 54.840 -0.188 0.000 0.752 258 L CB -0.396 41.519 42.059 -0.241 0.000 0.899 258 L HN 0.177 nan 8.230 nan 0.000 0.433 259 E N -0.147 120.030 120.200 -0.039 0.000 2.481 259 E HA 0.131 4.481 4.350 0.000 0.000 0.198 259 E C 1.978 178.581 176.600 0.004 0.000 1.027 259 E CA 0.559 56.954 56.400 -0.008 0.000 0.900 259 E CB 0.369 30.048 29.700 -0.036 0.000 0.993 259 E HN 0.305 nan 8.360 nan 0.000 0.482 260 A N 2.058 124.874 122.820 -0.007 0.000 1.881 260 A HA -0.278 4.042 4.320 0.000 0.000 0.219 260 A C 2.031 179.628 177.584 0.022 0.000 1.215 260 A CA 1.676 53.715 52.037 0.002 0.000 0.648 260 A CB -0.308 18.688 19.000 -0.007 0.000 0.832 260 A HN 0.115 nan 8.150 nan 0.000 0.455 261 E N -0.491 119.725 120.200 0.026 0.000 2.051 261 E HA -0.203 4.147 4.350 0.000 0.000 0.192 261 E C 1.814 178.453 176.600 0.066 0.000 0.991 261 E CA 1.487 57.910 56.400 0.038 0.000 0.799 261 E CB -0.657 29.063 29.700 0.032 0.000 0.748 261 E HN 0.762 nan 8.360 nan 0.000 0.449 262 N N 0.641 119.393 118.700 0.087 0.000 2.430 262 N HA -0.113 4.627 4.740 0.000 0.000 0.186 262 N C 1.815 177.462 175.510 0.228 0.000 1.032 262 N CA 0.921 54.065 53.050 0.158 0.000 0.893 262 N CB 0.019 38.611 38.487 0.175 0.000 0.957 262 N HN 0.296 nan 8.380 nan 0.000 0.442 263 I N -4.452 116.205 120.570 0.144 0.000 4.181 263 I HA 0.192 4.362 4.170 0.000 0.000 0.331 263 I C 1.147 177.327 176.117 0.105 0.000 1.312 263 I CA -0.085 61.304 61.300 0.149 0.000 1.146 263 I CB 0.134 38.162 38.000 0.047 0.000 1.074 263 I HN -0.147 nan 8.210 nan 0.000 0.402 264 K N 2.141 122.586 120.400 0.074 0.000 2.360 264 K HA -0.015 4.306 4.320 0.000 0.000 0.201 264 K C 2.096 178.728 176.600 0.052 0.000 1.046 264 K CA 1.228 57.546 56.287 0.052 0.000 0.945 264 K CB -0.324 32.198 32.500 0.037 0.000 0.750 264 K HN 0.594 nan 8.250 nan 0.000 0.464 265 G N 1.599 110.438 108.800 0.066 0.000 2.550 265 G HA2 -0.218 3.742 3.960 0.000 0.000 0.222 265 G HA3 -0.218 3.742 3.960 0.000 0.000 0.222 265 G C 0.509 175.435 174.900 0.043 0.000 1.113 265 G CA 0.829 45.959 45.100 0.050 0.000 0.748 265 G HN 0.305 nan 8.290 nan 0.000 0.585 266 L N 0.000 121.257 121.223 0.057 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.869 54.840 0.048 0.000 0.813 266 L CB 0.000 42.078 42.059 0.032 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502