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 3hoc_1_A DATA FIRST_RESID 39 DATA SEQUENCE APWKKIQQNT FTRWCNEHLK CVSKRIANLQ TDLSDGLRLI ALLEVLSQKK DATA SEQUENCE MHRKHNQRPT FRQMQLENVS VALEFLDRES IKLVSIDSKA IVDGNLKLIL DATA SEQUENCE GLIWTLILHY SISMPXXXXX XXXXXXXQTP KQRLLGWIQN KLPQLPITNF DATA SEQUENCE SRDWQSGRAL GALVDSCAPG LCPDWDSWDA SKPVTNAREA MQQADDWLGI DATA SEQUENCE PQVITPEEIV DPNVDKHSVM TYLSQFP 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.463 177.584 -0.202 0.000 1.274 39 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 39 A CB 0.000 19.063 19.000 0.105 0.000 0.831 40 P HA -0.016 nan 4.420 nan 0.000 0.227 40 P C 1.509 178.772 177.300 -0.062 0.000 1.161 40 P CA 1.241 64.306 63.100 -0.058 0.000 0.788 40 P CB -0.158 31.558 31.700 0.026 0.000 0.822 41 W N 1.713 122.996 121.300 -0.029 0.000 2.465 41 W HA 0.035 4.693 4.660 -0.004 0.000 0.268 41 W C 0.902 177.389 176.519 -0.054 0.000 1.242 41 W CA 0.351 57.673 57.345 -0.038 0.000 1.248 41 W CB -1.130 28.311 29.460 -0.031 0.000 1.118 41 W HN -0.037 nan 8.180 nan 0.000 0.587 42 K N 1.275 121.088 120.400 -0.978 0.000 2.288 42 K HA -0.070 4.247 4.320 -0.004 0.000 0.201 42 K C 2.372 178.722 176.600 -0.416 0.000 1.048 42 K CA 1.872 57.601 56.287 -0.930 0.000 0.956 42 K CB -0.152 31.749 32.500 -0.998 0.000 0.746 42 K HN 0.172 nan 8.250 nan 0.000 0.461 43 K N 0.950 121.182 120.400 -0.281 0.000 2.374 43 K HA 0.161 4.479 4.320 -0.004 0.000 0.196 43 K C 1.370 177.893 176.600 -0.130 0.000 1.023 43 K CA 0.135 56.315 56.287 -0.179 0.000 1.103 43 K CB -0.573 31.847 32.500 -0.132 0.000 0.848 43 K HN 0.078 nan 8.250 nan 0.000 0.528 44 I N 0.400 120.907 120.570 -0.106 0.000 2.179 44 I HA -0.316 3.851 4.170 -0.004 0.000 0.242 44 I C 2.937 178.965 176.117 -0.149 0.000 1.088 44 I CA 1.671 62.931 61.300 -0.067 0.000 1.357 44 I CB -0.036 37.969 38.000 0.008 0.000 1.051 44 I HN 0.562 nan 8.210 nan 0.000 0.409 45 Q N 1.010 120.657 119.800 -0.255 0.000 2.030 45 Q HA -0.314 4.024 4.340 -0.004 0.000 0.204 45 Q C 2.303 177.948 176.000 -0.592 0.000 0.986 45 Q CA 2.126 57.599 55.803 -0.551 0.000 0.843 45 Q CB -0.144 28.211 28.738 -0.639 0.000 0.904 45 Q HN 0.478 nan 8.270 nan 0.000 0.420 46 Q N -0.196 119.403 119.800 -0.335 0.000 2.061 46 Q HA -0.227 4.111 4.340 -0.004 0.000 0.204 46 Q C 1.644 177.620 176.000 -0.039 0.000 0.984 46 Q CA 1.811 57.519 55.803 -0.158 0.000 0.846 46 Q CB -0.039 28.639 28.738 -0.099 0.000 0.902 46 Q HN 0.426 nan 8.270 nan 0.000 0.421 47 N N -0.195 118.477 118.700 -0.046 0.000 2.043 47 N HA -0.136 4.602 4.740 -0.004 0.000 0.193 47 N C 1.765 177.326 175.510 0.085 0.000 1.037 47 N CA 2.106 55.166 53.050 0.017 0.000 0.851 47 N CB -0.848 37.639 38.487 -0.001 0.000 1.027 47 N HN 0.270 nan 8.380 nan 0.000 0.422 48 T N 1.011 115.609 114.554 0.074 0.000 2.777 48 T HA -0.016 4.331 4.350 -0.004 0.000 0.266 48 T C 1.505 176.464 174.700 0.432 0.000 1.040 48 T CA 0.641 62.863 62.100 0.202 0.000 1.141 48 T CB -0.245 68.718 68.868 0.159 0.000 0.868 48 T HN 0.080 nan 8.240 nan 0.000 0.444 49 F N 1.893 121.924 119.950 0.136 0.000 2.234 49 F HA -0.008 4.517 4.527 -0.003 0.000 0.299 49 F C 2.715 178.671 175.800 0.260 0.000 1.087 49 F CA 0.444 58.558 58.000 0.191 0.000 1.340 49 F CB -1.622 37.449 39.000 0.118 0.000 1.031 49 F HN 0.141 nan 8.300 nan 0.000 0.500 50 T N 0.045 114.817 114.554 0.364 0.000 2.770 50 T HA -0.117 4.230 4.350 -0.004 0.000 0.263 50 T C 2.135 176.966 174.700 0.218 0.000 1.039 50 T CA 1.080 63.326 62.100 0.244 0.000 1.142 50 T CB -0.101 68.856 68.868 0.149 0.000 0.868 50 T HN 0.196 nan 8.240 nan 0.000 0.435 51 R N -0.267 120.363 120.500 0.216 0.000 2.081 51 R HA -0.090 4.247 4.340 -0.004 0.000 0.235 51 R C 2.274 178.700 176.300 0.210 0.000 1.131 51 R CA 1.449 57.652 56.100 0.171 0.000 0.960 51 R CB -0.486 29.906 30.300 0.152 0.000 0.856 51 R HN 0.432 nan 8.270 nan 0.000 0.436 52 W N 1.419 122.803 121.300 0.140 0.000 2.335 52 W HA -0.261 4.398 4.660 -0.002 0.000 0.311 52 W C 2.132 178.762 176.519 0.185 0.000 1.213 52 W CA 1.232 58.667 57.345 0.151 0.000 1.274 52 W CB -0.478 29.089 29.460 0.178 0.000 1.148 52 W HN 0.025 nan 8.180 nan 0.000 0.498 53 C N 0.830 120.347 119.300 0.361 0.000 2.413 53 C HA -0.212 4.245 4.460 -0.004 0.000 0.276 53 C C 2.397 177.386 174.990 -0.002 0.000 1.248 53 C CA 1.545 60.656 59.018 0.154 0.000 1.742 53 C CB -1.566 26.312 27.740 0.230 0.000 2.017 53 C HN 0.416 nan 8.230 nan 0.000 0.481 54 N N 0.673 119.382 118.700 0.015 0.000 2.331 54 N HA -0.073 4.665 4.740 -0.004 0.000 0.180 54 N C 1.676 177.114 175.510 -0.120 0.000 1.019 54 N CA 0.778 53.807 53.050 -0.035 0.000 0.881 54 N CB -0.441 38.045 38.487 -0.001 0.000 0.972 54 N HN 0.534 nan 8.380 nan 0.000 0.435 55 E N 0.228 120.299 120.200 -0.215 0.000 2.153 55 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 55 E C 1.418 177.722 176.600 -0.493 0.000 0.988 55 E CA 0.904 57.084 56.400 -0.367 0.000 0.811 55 E CB -0.163 29.245 29.700 -0.488 0.000 0.746 55 E HN 0.599 nan 8.360 nan 0.000 0.466 56 H N -0.272 118.597 119.070 -0.336 0.000 2.431 56 H HA 0.130 4.683 4.556 -0.005 0.000 0.295 56 H C 2.279 177.476 175.328 -0.218 0.000 1.038 56 H CA 0.413 56.265 56.048 -0.325 0.000 1.360 56 H CB 0.127 29.604 29.762 -0.476 0.000 1.433 56 H HN 0.094 nan 8.280 nan 0.000 0.536 57 L N 1.125 122.305 121.223 -0.071 0.000 2.362 57 L HA -0.114 4.224 4.340 -0.004 0.000 0.219 57 L C 2.932 179.759 176.870 -0.071 0.000 1.134 57 L CA 1.015 55.815 54.840 -0.066 0.000 0.807 57 L CB -0.464 41.565 42.059 -0.049 0.000 0.927 57 L HN 0.269 nan 8.230 nan 0.000 0.447 58 K N -0.224 120.122 120.400 -0.090 0.000 2.103 58 K HA -0.231 4.087 4.320 -0.004 0.000 0.207 58 K C 1.931 178.486 176.600 -0.076 0.000 1.048 58 K CA 2.014 58.251 56.287 -0.083 0.000 0.930 58 K CB -1.819 30.619 32.500 -0.102 0.000 0.716 58 K HN 0.452 nan 8.250 nan 0.000 0.444 59 C N 0.218 119.467 119.300 -0.084 0.000 2.419 59 C HA 0.013 4.471 4.460 -0.004 0.000 0.281 59 C C 2.180 177.134 174.990 -0.059 0.000 1.336 59 C CA 0.973 59.948 59.018 -0.072 0.000 1.770 59 C CB -0.705 26.991 27.740 -0.073 0.000 1.929 59 C HN 0.635 nan 8.230 nan 0.000 0.509 60 V N -2.984 116.895 119.914 -0.058 0.000 3.121 60 V HA 0.388 4.505 4.120 -0.004 0.000 0.344 60 V C 0.629 176.697 176.094 -0.044 0.000 1.390 60 V CA 0.167 62.437 62.300 -0.050 0.000 1.177 60 V CB -0.959 30.831 31.823 -0.056 0.000 1.163 60 V HN 0.350 nan 8.190 nan 0.000 0.484 61 S N 0.505 116.179 115.700 -0.044 0.000 3.614 61 S HA -0.188 4.279 4.470 -0.004 0.000 0.360 61 S C 0.153 174.732 174.600 -0.035 0.000 1.023 61 S CA 1.372 59.549 58.200 -0.038 0.000 1.114 61 S CB -1.241 61.939 63.200 -0.032 0.000 0.907 61 S HN 0.923 nan 8.310 nan 0.000 0.470 62 K N 0.059 120.437 120.400 -0.038 0.000 2.395 62 K HA 0.725 5.043 4.320 -0.004 0.000 0.245 62 K C 0.008 176.591 176.600 -0.030 0.000 1.017 62 K CA -1.099 55.169 56.287 -0.032 0.000 0.852 62 K CB 1.347 33.827 32.500 -0.034 0.000 1.311 62 K HN -0.013 nan 8.250 nan 0.000 0.452 63 R N 0.947 121.435 120.500 -0.020 0.000 2.707 63 R HA 0.494 4.832 4.340 -0.004 0.000 0.272 63 R C -1.216 175.083 176.300 -0.001 0.000 1.011 63 R CA -0.701 55.391 56.100 -0.012 0.000 0.893 63 R CB 1.643 31.936 30.300 -0.011 0.000 1.233 63 R HN 0.572 nan 8.270 nan 0.000 0.464 64 I N 1.396 121.974 120.570 0.012 0.000 2.378 64 I HA 0.295 4.463 4.170 -0.004 0.000 0.291 64 I C 0.868 177.000 176.117 0.026 0.000 0.992 64 I CA -0.221 61.093 61.300 0.024 0.000 1.154 64 I CB 2.060 40.087 38.000 0.045 0.000 1.315 64 I HN 0.752 nan 8.210 nan 0.000 0.448 65 A N 4.826 127.657 122.820 0.019 0.000 1.942 65 A HA 0.151 4.468 4.320 -0.004 0.000 0.209 65 A C 0.767 178.364 177.584 0.021 0.000 1.214 65 A CA 0.663 52.710 52.037 0.017 0.000 0.686 65 A CB 0.109 19.113 19.000 0.008 0.000 0.871 65 A HN 0.645 nan 8.150 nan 0.000 0.460 66 N N 0.021 118.734 118.700 0.021 0.000 2.504 66 N HA 0.290 5.028 4.740 -0.004 0.000 0.280 66 N C -0.122 175.407 175.510 0.031 0.000 1.052 66 N CA -0.542 52.521 53.050 0.021 0.000 0.887 66 N CB 1.465 39.959 38.487 0.011 0.000 1.323 66 N HN -0.005 nan 8.380 nan 0.000 0.509 67 L N 3.541 124.791 121.223 0.044 0.000 2.275 67 L HA 0.025 4.362 4.340 -0.004 0.000 0.215 67 L C 2.072 178.971 176.870 0.049 0.000 1.119 67 L CA 1.707 56.584 54.840 0.062 0.000 0.790 67 L CB -0.435 41.680 42.059 0.092 0.000 0.919 67 L HN 0.773 nan 8.230 nan 0.000 0.443 68 Q N -1.412 118.407 119.800 0.032 0.000 2.123 68 Q HA -0.153 4.185 4.340 -0.004 0.000 0.199 68 Q C 1.793 177.805 176.000 0.021 0.000 0.966 68 Q CA 2.104 57.922 55.803 0.024 0.000 0.845 68 Q CB 0.043 28.789 28.738 0.012 0.000 0.907 68 Q HN 0.622 nan 8.270 nan 0.000 0.439 69 T N -3.036 111.528 114.554 0.017 0.000 3.042 69 T HA 0.054 4.402 4.350 -0.004 0.000 0.245 69 T C 1.041 175.748 174.700 0.012 0.000 1.029 69 T CA 0.503 62.610 62.100 0.012 0.000 1.120 69 T CB -0.133 68.739 68.868 0.006 0.000 0.917 69 T HN 0.109 nan 8.240 nan 0.000 0.467 70 D N 1.295 121.705 120.400 0.016 0.000 2.371 70 D HA 0.147 4.785 4.640 -0.004 0.000 0.221 70 D C 1.512 177.819 176.300 0.011 0.000 0.986 70 D CA 0.436 54.443 54.000 0.012 0.000 0.899 70 D CB -0.023 40.786 40.800 0.015 0.000 0.902 70 D HN 0.413 nan 8.370 nan 0.000 0.530 71 L N -0.276 120.958 121.223 0.017 0.000 2.640 71 L HA 0.125 4.462 4.340 -0.004 0.000 0.230 71 L C 1.832 178.706 176.870 0.007 0.000 1.123 71 L CA 0.055 54.902 54.840 0.013 0.000 0.900 71 L CB 0.289 42.364 42.059 0.027 0.000 1.146 71 L HN -0.172 nan 8.230 nan 0.000 0.484 72 S N 0.615 116.320 115.700 0.009 0.000 2.447 72 S HA -0.128 4.339 4.470 -0.004 0.000 0.233 72 S C 1.358 175.962 174.600 0.006 0.000 1.006 72 S CA 1.425 59.631 58.200 0.010 0.000 0.957 72 S CB -0.171 63.036 63.200 0.011 0.000 0.773 72 S HN 0.620 nan 8.310 nan 0.000 0.507 73 D N 0.023 120.422 120.400 -0.000 0.000 2.340 73 D HA 0.211 4.849 4.640 -0.004 0.000 0.220 73 D C 1.306 177.603 176.300 -0.005 0.000 1.039 73 D CA 0.742 54.742 54.000 0.000 0.000 0.866 73 D CB -0.609 40.188 40.800 -0.005 0.000 0.913 73 D HN 0.307 nan 8.370 nan 0.000 0.523 74 G N 0.262 109.052 108.800 -0.018 0.000 2.184 74 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.264 74 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.264 74 G C 0.979 175.821 174.900 -0.096 0.000 0.975 74 G CA 0.621 45.694 45.100 -0.046 0.000 0.642 74 G HN 0.423 nan 8.290 nan 0.000 0.536 75 L N -0.811 120.371 121.223 -0.069 0.000 2.023 75 L HA 0.105 4.443 4.340 -0.004 0.000 0.205 75 L C 3.091 179.899 176.870 -0.102 0.000 1.073 75 L CA 1.665 56.452 54.840 -0.089 0.000 0.745 75 L CB -0.416 41.630 42.059 -0.021 0.000 0.900 75 L HN 0.204 nan 8.230 nan 0.000 0.435 76 R N -0.357 120.104 120.500 -0.064 0.000 2.115 76 R HA -0.133 4.204 4.340 -0.004 0.000 0.226 76 R C 2.149 178.407 176.300 -0.069 0.000 1.100 76 R CA 0.857 56.923 56.100 -0.057 0.000 0.980 76 R CB -0.281 30.002 30.300 -0.028 0.000 0.875 76 R HN 0.176 nan 8.270 nan 0.000 0.445 77 L N 1.112 122.294 121.223 -0.067 0.000 2.017 77 L HA -0.120 4.218 4.340 -0.004 0.000 0.208 77 L C 1.896 178.692 176.870 -0.124 0.000 1.073 77 L CA 1.672 56.474 54.840 -0.064 0.000 0.745 77 L CB -0.330 41.705 42.059 -0.040 0.000 0.894 77 L HN 0.090 nan 8.230 nan 0.000 0.432 78 I N -0.278 120.182 120.570 -0.185 0.000 2.179 78 I HA -0.319 3.848 4.170 -0.004 0.000 0.242 78 I C 2.606 178.566 176.117 -0.262 0.000 1.088 78 I CA 1.265 62.398 61.300 -0.279 0.000 1.357 78 I CB -0.626 37.113 38.000 -0.435 0.000 1.051 78 I HN 0.399 nan 8.210 nan 0.000 0.409 79 A N 0.681 123.381 122.820 -0.201 0.000 1.883 79 A HA -0.252 4.065 4.320 -0.004 0.000 0.217 79 A C 2.256 179.742 177.584 -0.163 0.000 1.186 79 A CA 1.794 53.736 52.037 -0.158 0.000 0.624 79 A CB -0.900 18.035 19.000 -0.108 0.000 0.822 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 L N -0.088 121.046 121.223 -0.149 0.000 1.989 80 L HA -0.154 4.183 4.340 -0.004 0.000 0.211 80 L C 2.308 179.041 176.870 -0.229 0.000 1.071 80 L CA 1.870 56.613 54.840 -0.162 0.000 0.749 80 L CB -0.526 41.470 42.059 -0.104 0.000 0.890 80 L HN 0.418 nan 8.230 nan 0.000 0.431 81 L N -0.731 120.359 121.223 -0.222 0.000 2.079 81 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 81 L C 2.555 179.226 176.870 -0.332 0.000 1.081 81 L CA 1.623 56.305 54.840 -0.263 0.000 0.752 81 L CB -0.680 41.205 42.059 -0.289 0.000 0.896 81 L HN 0.413 nan 8.230 nan 0.000 0.433 82 E N -0.453 119.550 120.200 -0.327 0.000 2.106 82 E HA -0.169 4.178 4.350 -0.004 0.000 0.192 82 E C 2.283 178.774 176.600 -0.183 0.000 0.984 82 E CA 1.070 57.315 56.400 -0.259 0.000 0.806 82 E CB 0.018 29.590 29.700 -0.214 0.000 0.750 82 E HN 0.274 nan 8.360 nan 0.000 0.458 83 V N 1.439 121.236 119.914 -0.194 0.000 2.307 83 V HA -0.240 3.878 4.120 -0.004 0.000 0.245 83 V C 2.309 178.267 176.094 -0.227 0.000 1.045 83 V CA 1.375 63.575 62.300 -0.167 0.000 1.024 83 V CB -0.372 31.366 31.823 -0.142 0.000 0.651 83 V HN 0.265 nan 8.190 nan 0.000 0.449 84 L N 0.738 121.725 121.223 -0.393 0.000 2.017 84 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 84 L C 2.507 179.055 176.870 -0.537 0.000 1.073 84 L CA 2.096 56.551 54.840 -0.643 0.000 0.745 84 L CB -0.547 40.869 42.059 -1.072 0.000 0.894 84 L HN 0.570 nan 8.230 nan 0.000 0.432 85 S N -2.439 113.065 115.700 -0.326 0.000 2.548 85 S HA -0.046 4.422 4.470 -0.004 0.000 0.215 85 S C 1.014 175.658 174.600 0.073 0.000 0.976 85 S CA -0.243 57.981 58.200 0.040 0.000 0.908 85 S CB 0.279 63.695 63.200 0.359 0.000 0.781 85 S HN 0.393 nan 8.310 nan 0.000 0.519 86 Q N 0.228 120.019 119.800 -0.015 0.000 2.461 86 Q HA -0.150 4.187 4.340 -0.004 0.000 0.264 86 Q C -0.662 175.361 176.000 0.039 0.000 1.085 86 Q CA 1.291 57.095 55.803 0.002 0.000 1.006 86 Q CB -1.774 26.972 28.738 0.013 0.000 1.437 86 Q HN 0.767 nan 8.270 nan 0.000 0.514 87 K N -0.274 120.166 120.400 0.066 0.000 2.395 87 K HA 0.555 4.872 4.320 -0.004 0.000 0.245 87 K C 0.082 176.699 176.600 0.029 0.000 1.017 87 K CA -1.006 55.345 56.287 0.107 0.000 0.852 87 K CB 1.418 34.079 32.500 0.268 0.000 1.311 87 K HN -0.233 nan 8.250 nan 0.000 0.452 88 K N 1.119 121.552 120.400 0.054 0.000 2.123 88 K HA 0.390 4.707 4.320 -0.004 0.000 0.248 88 K C 0.188 176.811 176.600 0.038 0.000 0.969 88 K CA -0.739 55.547 56.287 -0.003 0.000 0.882 88 K CB 0.894 33.405 32.500 0.019 0.000 1.080 88 K HN 0.471 nan 8.250 nan 0.000 0.441 89 M N 2.711 122.277 119.600 -0.057 0.000 2.240 89 M HA -0.030 4.447 4.480 -0.004 0.000 0.317 89 M C 1.762 178.159 176.300 0.162 0.000 1.087 89 M CA 0.441 55.756 55.300 0.025 0.000 1.176 89 M CB -0.233 32.305 32.600 -0.102 0.000 1.439 89 M HN 0.622 nan 8.290 nan 0.000 0.452 90 H N 0.492 119.678 119.070 0.194 0.000 2.502 90 H HA 0.195 4.748 4.556 -0.004 0.000 0.283 90 H C -0.041 175.341 175.328 0.090 0.000 1.015 90 H CA 0.586 56.716 56.048 0.138 0.000 1.298 90 H CB 0.152 29.996 29.762 0.137 0.000 1.411 90 H HN 0.480 nan 8.280 nan 0.000 0.556 91 R N 0.605 120.875 120.500 -0.383 0.000 2.837 91 R HA 0.406 4.743 4.340 -0.004 0.000 0.271 91 R C -0.367 175.865 176.300 -0.114 0.000 0.993 91 R CA -0.952 55.010 56.100 -0.230 0.000 0.931 91 R CB 2.212 32.327 30.300 -0.307 0.000 1.206 91 R HN 0.021 nan 8.270 nan 0.000 0.474 92 K N 2.411 122.773 120.400 -0.063 0.000 2.355 92 K HA 0.073 4.390 4.320 -0.004 0.000 0.270 92 K C 0.040 176.632 176.600 -0.015 0.000 1.003 92 K CA -0.050 56.204 56.287 -0.055 0.000 0.957 92 K CB 0.385 32.838 32.500 -0.078 0.000 0.939 92 K HN 0.621 nan 8.250 nan 0.000 0.482 93 H N -0.285 118.743 119.070 -0.070 0.000 2.896 93 H HA 0.313 4.866 4.556 -0.005 0.000 0.318 93 H C -0.810 174.496 175.328 -0.037 0.000 1.409 93 H CA -1.004 55.010 56.048 -0.057 0.000 1.328 93 H CB 0.762 30.486 29.762 -0.064 0.000 1.940 93 H HN 0.379 nan 8.280 nan 0.000 0.665 94 N N 1.892 120.622 118.700 0.050 0.000 2.420 94 N HA 0.004 4.742 4.740 -0.004 0.000 0.249 94 N C 1.025 176.537 175.510 0.004 0.000 1.033 94 N CA -0.314 52.727 53.050 -0.014 0.000 0.944 94 N CB 1.856 40.367 38.487 0.039 0.000 1.113 94 N HN 0.489 nan 8.380 nan 0.000 0.502 95 Q N 1.460 121.188 119.800 -0.120 0.000 2.170 95 Q HA -0.092 4.246 4.340 -0.004 0.000 0.203 95 Q C 0.044 176.041 176.000 -0.005 0.000 0.976 95 Q CA 1.327 57.088 55.803 -0.069 0.000 0.858 95 Q CB 0.112 28.788 28.738 -0.104 0.000 0.907 95 Q HN 0.442 nan 8.270 nan 0.000 0.433 96 R N 1.330 121.822 120.500 -0.012 0.000 2.585 96 R HA 0.238 4.576 4.340 -0.004 0.000 0.278 96 R C -2.337 173.956 176.300 -0.013 0.000 1.663 96 R CA -1.261 54.829 56.100 -0.016 0.000 1.592 96 R CB 1.016 31.299 30.300 -0.028 0.000 1.200 96 R HN -0.035 nan 8.270 nan 0.000 0.611 97 P HA 0.054 nan 4.420 nan 0.000 0.230 97 P C 0.245 177.513 177.300 -0.052 0.000 1.791 97 P CA 0.035 63.140 63.100 0.008 0.000 1.020 97 P CB 0.615 32.331 31.700 0.027 0.000 1.977 98 T N 0.138 114.616 114.554 -0.128 0.000 2.720 98 T HA -0.075 4.272 4.350 -0.004 0.000 0.268 98 T C 0.609 174.991 174.700 -0.530 0.000 1.037 98 T CA 1.488 63.364 62.100 -0.373 0.000 1.144 98 T CB -0.368 68.163 68.868 -0.561 0.000 0.864 98 T HN 0.157 nan 8.240 nan 0.000 0.444 99 F N -0.138 119.815 119.950 0.004 0.000 2.497 99 F HA 0.533 5.058 4.527 -0.005 0.000 0.331 99 F C 1.380 177.183 175.800 0.006 0.000 1.060 99 F CA -1.686 56.316 58.000 0.004 0.000 0.989 99 F CB 1.067 40.069 39.000 0.003 0.000 1.245 99 F HN -0.305 nan 8.300 nan 0.000 0.486 100 R N 0.476 121.114 120.500 0.229 0.000 2.113 100 R HA -0.270 4.068 4.340 -0.004 0.000 0.244 100 R C 1.903 178.264 176.300 0.101 0.000 1.142 100 R CA 2.195 58.368 56.100 0.122 0.000 0.953 100 R CB -0.261 30.100 30.300 0.101 0.000 0.860 100 R HN 0.708 nan 8.270 nan 0.000 0.438 101 Q N 0.309 120.176 119.800 0.110 0.000 2.124 101 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 101 Q C 2.052 178.096 176.000 0.073 0.000 0.977 101 Q CA 2.127 57.974 55.803 0.072 0.000 0.850 101 Q CB -0.128 28.639 28.738 0.048 0.000 0.901 101 Q HN 0.464 nan 8.270 nan 0.000 0.429 102 M N -0.556 119.105 119.600 0.101 0.000 2.213 102 M HA -0.212 4.266 4.480 -0.004 0.000 0.263 102 M C 2.010 178.349 176.300 0.066 0.000 1.062 102 M CA 1.559 56.910 55.300 0.084 0.000 1.105 102 M CB -0.037 32.624 32.600 0.102 0.000 1.385 102 M HN 0.260 nan 8.290 nan 0.000 0.417 103 Q N -0.010 119.827 119.800 0.062 0.000 2.123 103 Q HA -0.093 4.244 4.340 -0.004 0.000 0.199 103 Q C 1.988 178.011 176.000 0.037 0.000 0.966 103 Q CA 1.117 56.946 55.803 0.042 0.000 0.845 103 Q CB -0.100 28.660 28.738 0.035 0.000 0.907 103 Q HN 0.502 nan 8.270 nan 0.000 0.439 104 L N 0.486 121.733 121.223 0.042 0.000 2.093 104 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 104 L C 2.157 179.049 176.870 0.036 0.000 1.085 104 L CA 1.123 55.984 54.840 0.036 0.000 0.755 104 L CB -0.254 41.826 42.059 0.036 0.000 0.904 104 L HN 0.216 nan 8.230 nan 0.000 0.435 105 E N 0.051 120.275 120.200 0.040 0.000 2.038 105 E HA -0.223 4.124 4.350 -0.004 0.000 0.195 105 E C 1.990 178.614 176.600 0.039 0.000 1.000 105 E CA 1.398 57.822 56.400 0.041 0.000 0.803 105 E CB -0.030 29.695 29.700 0.043 0.000 0.750 105 E HN 0.401 nan 8.360 nan 0.000 0.448 106 N N 0.170 118.895 118.700 0.042 0.000 2.036 106 N HA -0.170 4.568 4.740 -0.004 0.000 0.195 106 N C 1.841 177.346 175.510 -0.009 0.000 1.037 106 N CA 1.149 54.213 53.050 0.023 0.000 0.855 106 N CB -0.590 37.908 38.487 0.019 0.000 1.033 106 N HN 0.010 nan 8.380 nan 0.000 0.423 107 V N 0.642 120.559 119.914 0.005 0.000 2.407 107 V HA -0.160 3.958 4.120 -0.004 0.000 0.248 107 V C 2.105 178.217 176.094 0.030 0.000 1.055 107 V CA 1.537 63.843 62.300 0.009 0.000 1.049 107 V CB -0.581 31.252 31.823 0.017 0.000 0.662 107 V HN 0.290 nan 8.190 nan 0.000 0.455 108 S N -0.306 115.417 115.700 0.038 0.000 2.402 108 S HA -0.128 4.339 4.470 -0.004 0.000 0.229 108 S C 1.993 176.644 174.600 0.085 0.000 1.021 108 S CA 1.207 59.441 58.200 0.056 0.000 0.974 108 S CB -0.072 63.158 63.200 0.050 0.000 0.800 108 S HN 0.401 nan 8.310 nan 0.000 0.484 109 V N 2.020 121.972 119.914 0.063 0.000 2.358 109 V HA -0.185 3.932 4.120 -0.004 0.000 0.246 109 V C 2.677 178.872 176.094 0.167 0.000 1.047 109 V CA 1.667 64.012 62.300 0.074 0.000 1.035 109 V CB -1.184 30.619 31.823 -0.033 0.000 0.658 109 V HN 0.539 nan 8.190 nan 0.000 0.452 110 A N -0.063 122.804 122.820 0.077 0.000 1.883 110 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 110 A C 2.176 179.868 177.584 0.179 0.000 1.186 110 A CA 1.938 54.028 52.037 0.088 0.000 0.624 110 A CB -0.547 18.455 19.000 0.003 0.000 0.822 110 A HN 0.524 nan 8.150 nan 0.000 0.444 111 L N -0.966 120.332 121.223 0.126 0.000 2.156 111 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 111 L C 2.462 179.393 176.870 0.102 0.000 1.095 111 L CA 1.302 56.202 54.840 0.099 0.000 0.770 111 L CB -0.624 41.471 42.059 0.060 0.000 0.914 111 L HN 0.434 nan 8.230 nan 0.000 0.439 112 E N -0.103 120.188 120.200 0.151 0.000 2.153 112 E HA -0.244 4.104 4.350 -0.004 0.000 0.194 112 E C 1.988 178.604 176.600 0.026 0.000 0.988 112 E CA 1.284 57.751 56.400 0.111 0.000 0.811 112 E CB -0.130 29.730 29.700 0.267 0.000 0.746 112 E HN 0.396 nan 8.360 nan 0.000 0.466 113 F N 1.066 121.059 119.950 0.072 0.000 2.113 113 F HA -0.184 4.340 4.527 -0.005 0.000 0.297 113 F C 1.873 177.644 175.800 -0.048 0.000 1.103 113 F CA 0.854 58.858 58.000 0.007 0.000 1.248 113 F CB -0.064 39.023 39.000 0.145 0.000 0.999 113 F HN -0.052 nan 8.300 nan 0.000 0.475 114 L N 0.749 122.041 121.223 0.115 0.000 2.081 114 L HA -0.264 4.074 4.340 -0.004 0.000 0.212 114 L C 2.092 178.856 176.870 -0.177 0.000 1.080 114 L CA 1.753 56.571 54.840 -0.037 0.000 0.754 114 L CB -1.325 40.752 42.059 0.031 0.000 0.893 114 L HN 0.191 nan 8.230 nan 0.000 0.433 115 D N -0.957 119.359 120.400 -0.141 0.000 2.103 115 D HA -0.120 4.518 4.640 -0.004 0.000 0.199 115 D C 2.294 178.465 176.300 -0.215 0.000 0.978 115 D CA 0.799 54.707 54.000 -0.154 0.000 0.829 115 D CB -0.110 40.628 40.800 -0.103 0.000 0.981 115 D HN 0.264 nan 8.370 nan 0.000 0.464 116 R N 0.679 121.008 120.500 -0.283 0.000 2.154 116 R HA -0.116 4.221 4.340 -0.004 0.000 0.248 116 R C 1.404 177.503 176.300 -0.335 0.000 1.155 116 R CA 0.903 56.807 56.100 -0.326 0.000 0.979 116 R CB -0.030 30.003 30.300 -0.445 0.000 0.869 116 R HN 0.229 nan 8.270 nan 0.000 0.452 117 E N -0.121 119.828 120.200 -0.418 0.000 2.465 117 E HA 0.075 4.422 4.350 -0.004 0.000 0.191 117 E C 0.036 176.469 176.600 -0.278 0.000 1.053 117 E CA 0.079 56.255 56.400 -0.374 0.000 0.869 117 E CB 0.620 30.028 29.700 -0.486 0.000 0.977 117 E HN 0.092 nan 8.360 nan 0.000 0.483 118 S N 0.315 115.874 115.700 -0.235 0.000 3.635 118 S HA -0.191 4.277 4.470 -0.004 0.000 0.328 118 S C 0.317 174.784 174.600 -0.223 0.000 1.135 118 S CA 0.348 58.440 58.200 -0.179 0.000 0.942 118 S CB -1.832 61.295 63.200 -0.120 0.000 0.930 118 S HN 0.319 nan 8.310 nan 0.000 0.512 119 I N 1.436 121.821 120.570 -0.309 0.000 2.297 119 I HA 0.377 4.544 4.170 -0.004 0.000 0.291 119 I C 0.635 176.628 176.117 -0.207 0.000 1.033 119 I CA -0.294 60.785 61.300 -0.368 0.000 1.253 119 I CB 0.947 38.636 38.000 -0.520 0.000 1.396 119 I HN 0.257 nan 8.210 nan 0.000 0.476 120 K N 8.182 128.488 120.400 -0.156 0.000 2.349 120 K HA 0.536 4.854 4.320 -0.004 0.000 0.288 120 K C -0.657 175.889 176.600 -0.090 0.000 1.058 120 K CA -0.159 56.067 56.287 -0.102 0.000 0.953 120 K CB 0.048 32.501 32.500 -0.078 0.000 0.997 120 K HN 0.594 nan 8.250 nan 0.000 0.477 121 L N 1.677 122.861 121.223 -0.064 0.000 2.325 121 L HA 0.444 4.781 4.340 -0.004 0.000 0.279 121 L C -0.028 176.830 176.870 -0.020 0.000 1.054 121 L CA -1.530 53.285 54.840 -0.041 0.000 0.804 121 L CB 2.010 44.053 42.059 -0.026 0.000 1.200 121 L HN 0.404 nan 8.230 nan 0.000 0.436 122 V N 1.504 121.414 119.914 -0.006 0.000 2.299 122 V HA 0.063 4.181 4.120 -0.004 0.000 0.255 122 V C 0.630 176.734 176.094 0.018 0.000 1.100 122 V CA -0.321 61.985 62.300 0.010 0.000 0.938 122 V CB 0.088 31.927 31.823 0.028 0.000 1.139 122 V HN 0.992 nan 8.190 nan 0.000 0.490 123 S N 3.060 118.768 115.700 0.012 0.000 3.524 123 S HA -0.198 4.269 4.470 -0.004 0.000 0.377 123 S C -0.289 174.323 174.600 0.019 0.000 0.949 123 S CA 0.551 58.760 58.200 0.015 0.000 1.264 123 S CB -1.001 62.210 63.200 0.018 0.000 0.918 123 S HN 0.724 nan 8.310 nan 0.000 0.517 124 I N 2.181 122.761 120.570 0.017 0.000 2.433 124 I HA 0.643 4.811 4.170 -0.004 0.000 0.292 124 I C -0.398 175.731 176.117 0.020 0.000 1.001 124 I CA -0.705 60.608 61.300 0.022 0.000 1.119 124 I CB 1.526 39.541 38.000 0.025 0.000 1.289 124 I HN 0.283 nan 8.210 nan 0.000 0.438 125 D N 3.707 124.121 120.400 0.022 0.000 2.497 125 D HA 0.380 5.018 4.640 -0.004 0.000 0.243 125 D C 0.502 176.817 176.300 0.025 0.000 1.039 125 D CA -0.644 53.369 54.000 0.022 0.000 1.052 125 D CB 1.057 41.869 40.800 0.020 0.000 1.344 125 D HN 0.324 nan 8.370 nan 0.000 0.553 126 S N -0.719 114.996 115.700 0.026 0.000 2.370 126 S HA -0.208 4.260 4.470 -0.004 0.000 0.226 126 S C 1.630 176.246 174.600 0.025 0.000 1.033 126 S CA 1.764 59.981 58.200 0.027 0.000 1.011 126 S CB -0.457 62.761 63.200 0.029 0.000 0.852 126 S HN 0.710 nan 8.310 nan 0.000 0.457 127 K N 1.529 121.943 120.400 0.024 0.000 2.211 127 K HA 0.119 4.436 4.320 -0.004 0.000 0.203 127 K C 2.106 178.719 176.600 0.023 0.000 1.050 127 K CA 1.155 57.456 56.287 0.023 0.000 0.945 127 K CB -0.356 32.157 32.500 0.021 0.000 0.732 127 K HN 0.257 nan 8.250 nan 0.000 0.451 128 A N 1.710 124.544 122.820 0.023 0.000 1.933 128 A HA -0.066 4.251 4.320 -0.004 0.000 0.218 128 A C 2.097 179.698 177.584 0.027 0.000 1.175 128 A CA 1.294 53.346 52.037 0.025 0.000 0.628 128 A CB -0.473 18.543 19.000 0.026 0.000 0.814 128 A HN 0.330 nan 8.150 nan 0.000 0.444 129 I N -0.860 119.727 120.570 0.028 0.000 2.235 129 I HA -0.132 4.036 4.170 -0.004 0.000 0.241 129 I C 2.280 178.411 176.117 0.024 0.000 1.085 129 I CA 0.783 62.100 61.300 0.028 0.000 1.378 129 I CB -0.312 37.705 38.000 0.028 0.000 1.076 129 I HN 0.109 nan 8.210 nan 0.000 0.415 130 V N 0.585 120.512 119.914 0.023 0.000 2.392 130 V HA -0.285 3.833 4.120 -0.004 0.000 0.249 130 V C 1.394 177.501 176.094 0.020 0.000 1.059 130 V CA 1.819 64.132 62.300 0.021 0.000 1.051 130 V CB -0.652 31.186 31.823 0.024 0.000 0.658 130 V HN 0.408 nan 8.190 nan 0.000 0.455 131 D N -0.191 120.222 120.400 0.021 0.000 2.328 131 D HA 0.216 4.854 4.640 -0.004 0.000 0.221 131 D C 1.642 177.952 176.300 0.017 0.000 1.072 131 D CA 0.944 54.955 54.000 0.018 0.000 0.850 131 D CB 0.284 41.095 40.800 0.018 0.000 0.922 131 D HN 0.516 nan 8.370 nan 0.000 0.516 132 G N 2.122 110.933 108.800 0.019 0.000 2.198 132 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.257 132 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.257 132 G C 0.241 175.152 174.900 0.018 0.000 1.042 132 G CA -0.149 44.962 45.100 0.018 0.000 0.791 132 G HN 0.288 nan 8.290 nan 0.000 0.502 133 N N 0.360 119.073 118.700 0.021 0.000 2.400 133 N HA 0.240 4.977 4.740 -0.004 0.000 0.267 133 N C 1.514 177.040 175.510 0.025 0.000 1.208 133 N CA -0.330 52.732 53.050 0.020 0.000 0.951 133 N CB 0.563 39.063 38.487 0.022 0.000 1.227 133 N HN 0.221 nan 8.380 nan 0.000 0.488 134 L N 4.826 126.060 121.223 0.019 0.000 2.046 134 L HA -0.053 4.284 4.340 -0.004 0.000 0.208 134 L C 1.813 178.701 176.870 0.030 0.000 1.077 134 L CA 1.827 56.680 54.840 0.022 0.000 0.747 134 L CB -0.353 41.709 42.059 0.003 0.000 0.896 134 L HN 0.517 nan 8.230 nan 0.000 0.432 135 K N -1.230 119.183 120.400 0.020 0.000 2.097 135 K HA -0.140 4.177 4.320 -0.004 0.000 0.206 135 K C 1.916 178.546 176.600 0.050 0.000 1.049 135 K CA 1.258 57.561 56.287 0.026 0.000 0.933 135 K CB -0.201 32.308 32.500 0.015 0.000 0.717 135 K HN 0.186 nan 8.250 nan 0.000 0.442 136 L N 0.786 122.037 121.223 0.047 0.000 2.109 136 L HA -0.074 4.263 4.340 -0.004 0.000 0.207 136 L C 1.996 178.909 176.870 0.072 0.000 1.086 136 L CA 1.370 56.243 54.840 0.055 0.000 0.760 136 L CB -0.337 41.747 42.059 0.042 0.000 0.910 136 L HN 0.148 nan 8.230 nan 0.000 0.437 137 I N -1.050 119.563 120.570 0.072 0.000 2.226 137 I HA -0.324 3.843 4.170 -0.004 0.000 0.245 137 I C 2.294 178.495 176.117 0.139 0.000 1.100 137 I CA 1.241 62.595 61.300 0.089 0.000 1.374 137 I CB -0.272 37.774 38.000 0.077 0.000 1.057 137 I HN 0.197 nan 8.210 nan 0.000 0.413 138 L N 0.324 121.643 121.223 0.161 0.000 2.083 138 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 138 L C 2.642 179.701 176.870 0.315 0.000 1.083 138 L CA 1.507 56.517 54.840 0.283 0.000 0.752 138 L CB -1.091 41.069 42.059 0.169 0.000 0.899 138 L HN 0.328 nan 8.230 nan 0.000 0.433 139 G N 0.004 108.921 108.800 0.197 0.000 2.422 139 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.218 139 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.218 139 G C 1.567 176.551 174.900 0.141 0.000 1.140 139 G CA 0.552 45.765 45.100 0.187 0.000 0.775 139 G HN 0.217 nan 8.290 nan 0.000 0.545 140 L N 0.889 122.172 121.223 0.100 0.000 2.027 140 L HA 0.034 4.372 4.340 -0.004 0.000 0.206 140 L C 2.511 179.392 176.870 0.017 0.000 1.074 140 L CA 1.338 56.209 54.840 0.053 0.000 0.745 140 L CB -0.368 41.725 42.059 0.056 0.000 0.898 140 L HN 0.086 nan 8.230 nan 0.000 0.433 141 I N -1.018 119.569 120.570 0.027 0.000 2.286 141 I HA -0.339 3.829 4.170 -0.004 0.000 0.248 141 I C 2.454 178.352 176.117 -0.365 0.000 1.115 141 I CA 1.504 62.737 61.300 -0.112 0.000 1.392 141 I CB -1.788 36.171 38.000 -0.068 0.000 1.065 141 I HN 0.636 nan 8.210 nan 0.000 0.418 142 W N 2.090 123.089 121.300 -0.501 0.000 2.363 142 W HA -0.242 4.416 4.660 -0.004 0.000 0.296 142 W C 2.205 178.506 176.519 -0.363 0.000 1.212 142 W CA 1.550 58.574 57.345 -0.535 0.000 1.260 142 W CB -0.046 29.282 29.460 -0.220 0.000 1.131 142 W HN 0.091 nan 8.180 nan 0.000 0.530 143 T N 1.916 116.280 114.554 -0.316 0.000 2.821 143 T HA -0.168 4.179 4.350 -0.004 0.000 0.267 143 T C 1.871 176.385 174.700 -0.309 0.000 1.046 143 T CA 1.699 63.588 62.100 -0.351 0.000 1.139 143 T CB -0.440 68.329 68.868 -0.165 0.000 0.871 143 T HN 0.136 nan 8.240 nan 0.000 0.454 144 L N 0.172 121.274 121.223 -0.202 0.000 2.093 144 L HA 0.029 4.366 4.340 -0.004 0.000 0.208 144 L C 2.383 179.188 176.870 -0.110 0.000 1.085 144 L CA 1.024 55.868 54.840 0.007 0.000 0.755 144 L CB -0.615 41.548 42.059 0.173 0.000 0.904 144 L HN 0.256 nan 8.230 nan 0.000 0.435 145 I N -0.120 120.093 120.570 -0.595 0.000 2.142 145 I HA -0.314 3.854 4.170 -0.004 0.000 0.240 145 I C 2.524 178.302 176.117 -0.565 0.000 1.078 145 I CA 1.418 62.239 61.300 -0.798 0.000 1.343 145 I CB -0.301 37.039 38.000 -1.099 0.000 1.046 145 I HN 0.199 nan 8.210 nan 0.000 0.405 146 L N -0.088 120.650 121.223 -0.808 0.000 2.012 146 L HA -0.302 4.036 4.340 -0.004 0.000 0.210 146 L C 2.742 179.380 176.870 -0.386 0.000 1.073 146 L CA 1.824 56.241 54.840 -0.705 0.000 0.748 146 L CB -0.750 40.792 42.059 -0.861 0.000 0.891 146 L HN 0.366 nan 8.230 nan 0.000 0.431 147 H N -1.360 117.462 119.070 -0.412 0.000 2.284 147 H HA -0.170 4.383 4.556 -0.005 0.000 0.304 147 H C 1.999 177.117 175.328 -0.350 0.000 1.069 147 H CA 1.961 57.763 56.048 -0.411 0.000 1.327 147 H CB -0.059 29.377 29.762 -0.543 0.000 1.387 147 H HN 0.184 nan 8.280 nan 0.000 0.498 148 Y N -0.926 119.364 120.300 -0.016 0.000 2.420 148 Y HA 0.089 4.637 4.550 -0.003 0.000 0.292 148 Y C 2.729 178.623 175.900 -0.010 0.000 1.119 148 Y CA 0.986 59.089 58.100 0.005 0.000 1.229 148 Y CB 0.151 38.684 38.460 0.122 0.000 1.026 148 Y HN 0.190 nan 8.280 nan 0.000 0.554 149 S N -0.960 114.812 115.700 0.120 0.000 2.483 149 S HA 0.163 4.631 4.470 -0.004 0.000 0.221 149 S C 1.616 176.178 174.600 -0.062 0.000 1.030 149 S CA 0.567 58.818 58.200 0.085 0.000 0.925 149 S CB 0.178 63.466 63.200 0.146 0.000 0.795 149 S HN 0.293 nan 8.310 nan 0.000 0.511 150 I N -0.607 119.874 120.570 -0.149 0.000 3.570 150 I HA 0.093 4.261 4.170 -0.004 0.000 0.270 150 I C 1.979 177.992 176.117 -0.174 0.000 1.162 150 I CA 0.340 61.539 61.300 -0.167 0.000 1.413 150 I CB -0.155 37.728 38.000 -0.194 0.000 1.437 150 I HN 0.051 nan 8.210 nan 0.000 0.457 151 S N 0.888 116.446 115.700 -0.236 0.000 2.371 151 S HA -0.017 4.451 4.470 -0.004 0.000 0.224 151 S C 1.986 176.427 174.600 -0.264 0.000 1.029 151 S CA 1.209 59.260 58.200 -0.247 0.000 0.978 151 S CB -0.051 62.967 63.200 -0.304 0.000 0.833 151 S HN 0.223 nan 8.310 nan 0.000 0.466 152 M N 1.062 120.455 119.600 -0.345 0.000 2.160 152 M HA 0.164 4.641 4.480 -0.004 0.000 0.264 152 M C -1.196 175.021 176.300 -0.138 0.000 1.073 152 M CA 0.402 55.529 55.300 -0.288 0.000 1.142 152 M CB -2.866 29.524 32.600 -0.348 0.000 1.358 152 M HN 0.093 nan 8.290 nan 0.000 0.422 167 T N -0.766 113.805 114.554 0.029 0.000 2.906 167 T HA 0.180 4.528 4.350 -0.004 0.000 0.320 167 T C -1.723 172.992 174.700 0.024 0.000 1.088 167 T CA -0.237 61.878 62.100 0.026 0.000 1.120 167 T CB 0.222 69.121 68.868 0.052 0.000 1.000 167 T HN 0.506 nan 8.240 nan 0.000 0.550 168 P HA -0.100 nan 4.420 nan 0.000 0.216 168 P C 1.581 178.900 177.300 0.032 0.000 1.153 168 P CA 1.240 64.319 63.100 -0.035 0.000 0.858 168 P CB 0.032 31.659 31.700 -0.121 0.000 0.789 169 K N 0.099 120.551 120.400 0.087 0.000 2.032 169 K HA -0.235 4.082 4.320 -0.004 0.000 0.209 169 K C 2.150 178.897 176.600 0.244 0.000 1.048 169 K CA 1.712 58.116 56.287 0.195 0.000 0.927 169 K CB -0.376 32.271 32.500 0.246 0.000 0.712 169 K HN 0.098 nan 8.250 nan 0.000 0.441 170 Q N -0.072 119.829 119.800 0.169 0.000 2.124 170 Q HA -0.172 4.165 4.340 -0.004 0.000 0.202 170 Q C 2.311 178.404 176.000 0.155 0.000 0.977 170 Q CA 1.568 57.462 55.803 0.152 0.000 0.850 170 Q CB -0.127 28.672 28.738 0.102 0.000 0.901 170 Q HN 0.296 nan 8.270 nan 0.000 0.429 171 R N 0.374 120.951 120.500 0.128 0.000 2.073 171 R HA -0.160 4.178 4.340 -0.004 0.000 0.234 171 R C 2.210 178.626 176.300 0.193 0.000 1.134 171 R CA 1.066 57.242 56.100 0.127 0.000 0.952 171 R CB -0.198 30.140 30.300 0.065 0.000 0.850 171 R HN 0.213 nan 8.270 nan 0.000 0.433 172 L N 0.788 122.131 121.223 0.200 0.000 2.027 172 L HA -0.120 4.217 4.340 -0.004 0.000 0.206 172 L C 2.044 179.181 176.870 0.445 0.000 1.074 172 L CA 1.446 56.451 54.840 0.275 0.000 0.745 172 L CB -0.700 41.471 42.059 0.186 0.000 0.898 172 L HN 0.228 nan 8.230 nan 0.000 0.433 173 L N 0.024 121.533 121.223 0.477 0.000 2.042 173 L HA -0.075 4.263 4.340 -0.004 0.000 0.210 173 L C 2.329 179.332 176.870 0.223 0.000 1.076 173 L CA 2.161 57.207 54.840 0.344 0.000 0.749 173 L CB -1.578 40.623 42.059 0.236 0.000 0.893 173 L HN 0.357 nan 8.230 nan 0.000 0.432 174 G N -1.891 107.035 108.800 0.210 0.000 2.408 174 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.217 174 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.217 174 G C 1.421 176.426 174.900 0.174 0.000 1.150 174 G CA 0.613 45.803 45.100 0.151 0.000 0.776 174 G HN 0.601 nan 8.290 nan 0.000 0.542 175 W N 1.173 122.519 121.300 0.075 0.000 2.355 175 W HA -0.027 4.631 4.660 -0.003 0.000 0.309 175 W C 2.332 178.889 176.519 0.063 0.000 1.206 175 W CA 1.386 58.770 57.345 0.066 0.000 1.284 175 W CB -0.148 29.357 29.460 0.075 0.000 1.145 175 W HN 0.164 nan 8.180 nan 0.000 0.502 176 I N 0.440 121.239 120.570 0.381 0.000 2.179 176 I HA -0.380 3.788 4.170 -0.004 0.000 0.242 176 I C 2.543 178.641 176.117 -0.032 0.000 1.088 176 I CA 1.760 63.182 61.300 0.203 0.000 1.357 176 I CB -0.831 37.392 38.000 0.372 0.000 1.051 176 I HN 0.091 nan 8.210 nan 0.000 0.409 177 Q N 0.282 120.081 119.800 -0.001 0.000 2.112 177 Q HA -0.285 4.053 4.340 -0.004 0.000 0.206 177 Q C 1.974 177.903 176.000 -0.118 0.000 0.987 177 Q CA 2.174 57.941 55.803 -0.061 0.000 0.858 177 Q CB -0.310 28.411 28.738 -0.029 0.000 0.905 177 Q HN 0.440 nan 8.270 nan 0.000 0.420 178 N N 0.343 118.950 118.700 -0.155 0.000 2.166 178 N HA -0.157 4.581 4.740 -0.004 0.000 0.186 178 N C 1.413 176.757 175.510 -0.276 0.000 1.019 178 N CA 1.069 53.997 53.050 -0.203 0.000 0.856 178 N CB 0.172 38.526 38.487 -0.220 0.000 0.993 178 N HN -0.013 nan 8.380 nan 0.000 0.426 179 K N -0.195 119.955 120.400 -0.416 0.000 2.148 179 K HA 0.040 4.357 4.320 -0.004 0.000 0.204 179 K C 0.105 176.555 176.600 -0.250 0.000 1.050 179 K CA 0.691 56.734 56.287 -0.407 0.000 0.942 179 K CB 0.041 32.188 32.500 -0.589 0.000 0.724 179 K HN 0.316 nan 8.250 nan 0.000 0.446 180 L N 1.408 122.504 121.223 -0.211 0.000 2.637 180 L HA 0.209 4.547 4.340 -0.004 0.000 0.241 180 L C -2.033 174.755 176.870 -0.137 0.000 1.398 180 L CA -1.280 53.450 54.840 -0.184 0.000 0.895 180 L CB 1.480 43.408 42.059 -0.218 0.000 1.183 180 L HN -0.162 nan 8.230 nan 0.000 0.497 181 P HA -0.170 nan 4.420 nan 0.000 0.221 181 P C 1.342 178.608 177.300 -0.057 0.000 1.150 181 P CA 0.815 63.869 63.100 -0.078 0.000 0.800 181 P CB 0.197 31.858 31.700 -0.065 0.000 0.787 182 Q N -0.404 119.370 119.800 -0.043 0.000 2.444 182 Q HA 0.025 4.362 4.340 -0.004 0.000 0.206 182 Q C 0.052 176.040 176.000 -0.020 0.000 0.948 182 Q CA 0.639 56.436 55.803 -0.009 0.000 0.946 182 Q CB -0.382 28.384 28.738 0.046 0.000 1.027 182 Q HN 0.295 nan 8.270 nan 0.000 0.513 183 L N 3.061 124.240 121.223 -0.072 0.000 2.356 183 L HA 0.419 4.757 4.340 -0.004 0.000 0.277 183 L C -2.269 174.523 176.870 -0.130 0.000 0.996 183 L CA -2.168 52.607 54.840 -0.109 0.000 0.822 183 L CB 2.198 44.145 42.059 -0.187 0.000 1.256 183 L HN -0.137 nan 8.230 nan 0.000 0.413 184 P HA 0.127 nan 4.420 nan 0.000 0.237 184 P C -0.385 176.817 177.300 -0.164 0.000 1.788 184 P CA -0.251 62.779 63.100 -0.117 0.000 1.061 184 P CB -0.313 31.333 31.700 -0.091 0.000 1.967 185 I N 2.761 123.214 120.570 -0.194 0.000 2.471 185 I HA 0.055 4.222 4.170 -0.004 0.000 0.286 185 I C 1.603 177.611 176.117 -0.182 0.000 1.079 185 I CA 0.517 61.665 61.300 -0.253 0.000 1.398 185 I CB 0.470 38.315 38.000 -0.258 0.000 1.403 185 I HN 0.225 nan 8.210 nan 0.000 0.530 186 T N 1.508 115.949 114.554 -0.189 0.000 3.009 186 T HA 0.175 4.522 4.350 -0.004 0.000 0.267 186 T C 0.237 174.856 174.700 -0.134 0.000 0.942 186 T CA -0.320 61.704 62.100 -0.128 0.000 0.883 186 T CB 0.108 68.926 68.868 -0.084 0.000 1.192 186 T HN 0.613 nan 8.240 nan 0.000 0.524 187 N N -0.236 118.356 118.700 -0.180 0.000 2.902 187 N HA 0.537 5.274 4.740 -0.004 0.000 0.268 187 N C -1.340 174.116 175.510 -0.089 0.000 1.450 187 N CA -1.238 51.747 53.050 -0.109 0.000 0.819 187 N CB 0.296 38.788 38.487 0.007 0.000 1.540 187 N HN -0.043 nan 8.380 nan 0.000 0.545 188 F N -0.189 119.938 119.950 0.295 0.000 2.928 188 F HA 0.434 4.958 4.527 -0.004 0.000 0.337 188 F C 0.899 176.859 175.800 0.268 0.000 1.259 188 F CA -0.119 58.083 58.000 0.336 0.000 1.267 188 F CB -0.103 38.984 39.000 0.145 0.000 0.986 188 F HN 0.739 nan 8.300 nan 0.000 0.507 189 S N -1.393 114.570 115.700 0.438 0.000 4.948 189 S HA 0.152 4.620 4.470 -0.004 0.000 0.154 189 S C 1.625 176.377 174.600 0.254 0.000 1.026 189 S CA -0.277 58.097 58.200 0.290 0.000 1.308 189 S CB 0.249 63.527 63.200 0.130 0.000 1.915 189 S HN 0.088 nan 8.310 nan 0.000 0.680 190 R N 2.101 122.670 120.500 0.114 0.000 2.096 190 R HA 0.068 4.405 4.340 -0.004 0.000 0.235 190 R C 1.250 177.534 176.300 -0.026 0.000 1.127 190 R CA 2.093 58.214 56.100 0.036 0.000 0.968 190 R CB -1.193 29.102 30.300 -0.008 0.000 0.861 190 R HN 0.517 nan 8.270 nan 0.000 0.440 191 D N -1.272 119.042 120.400 -0.144 0.000 2.265 191 D HA -0.176 4.461 4.640 -0.004 0.000 0.208 191 D C 0.839 176.831 176.300 -0.512 0.000 0.977 191 D CA 1.053 54.795 54.000 -0.430 0.000 0.871 191 D CB -0.147 40.204 40.800 -0.749 0.000 0.925 191 D HN 0.416 nan 8.370 nan 0.000 0.485 192 W N 0.520 121.831 121.300 0.019 0.000 3.220 192 W HA 0.227 4.885 4.660 -0.003 0.000 0.328 192 W C 2.167 178.722 176.519 0.061 0.000 1.205 192 W CA -0.527 56.848 57.345 0.049 0.000 1.773 192 W CB 0.026 29.535 29.460 0.081 0.000 1.086 192 W HN -0.068 nan 8.180 nan 0.000 0.622 193 Q N 0.906 120.813 119.800 0.178 0.000 2.245 193 Q HA -0.144 4.194 4.340 -0.004 0.000 0.201 193 Q C 2.113 178.183 176.000 0.117 0.000 0.955 193 Q CA 1.851 57.734 55.803 0.135 0.000 0.870 193 Q CB 0.034 28.819 28.738 0.078 0.000 0.945 193 Q HN 0.241 nan 8.270 nan 0.000 0.461 194 S N -1.815 113.952 115.700 0.112 0.000 2.496 194 S HA 0.147 4.615 4.470 -0.004 0.000 0.224 194 S C 1.485 176.196 174.600 0.186 0.000 0.996 194 S CA 0.648 58.922 58.200 0.123 0.000 0.927 194 S CB 0.345 63.612 63.200 0.111 0.000 0.774 194 S HN 0.628 nan 8.310 nan 0.000 0.524 195 G N 1.744 110.682 108.800 0.229 0.000 2.225 195 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.254 195 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.254 195 G C 1.034 176.206 174.900 0.454 0.000 0.988 195 G CA 0.368 45.657 45.100 0.314 0.000 0.625 195 G HN 0.536 nan 8.290 nan 0.000 0.527 196 R N 0.570 121.300 120.500 0.384 0.000 2.090 196 R HA 0.349 4.687 4.340 -0.004 0.000 0.228 196 R C 3.089 179.465 176.300 0.126 0.000 1.110 196 R CA 1.535 57.867 56.100 0.387 0.000 0.973 196 R CB -0.314 30.201 30.300 0.359 0.000 0.869 196 R HN 0.531 nan 8.270 nan 0.000 0.440 197 A N 1.081 123.913 122.820 0.019 0.000 2.015 197 A HA -0.085 4.233 4.320 -0.004 0.000 0.219 197 A C 2.086 179.706 177.584 0.059 0.000 1.163 197 A CA 1.007 52.931 52.037 -0.189 0.000 0.646 197 A CB -0.396 18.270 19.000 -0.557 0.000 0.806 197 A HN 0.166 nan 8.150 nan 0.000 0.448 198 L N -0.895 120.512 121.223 0.307 0.000 2.027 198 L HA -0.098 4.240 4.340 -0.004 0.000 0.206 198 L C 2.854 179.836 176.870 0.186 0.000 1.074 198 L CA 1.105 56.150 54.840 0.341 0.000 0.745 198 L CB -0.777 41.527 42.059 0.409 0.000 0.898 198 L HN 0.476 nan 8.230 nan 0.000 0.433 199 G N -0.486 108.413 108.800 0.164 0.000 2.422 199 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.218 199 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.218 199 G C 1.757 176.398 174.900 -0.432 0.000 1.146 199 G CA 0.837 45.889 45.100 -0.080 0.000 0.769 199 G HN 0.469 nan 8.290 nan 0.000 0.547 200 A N 0.427 122.730 122.820 -0.862 0.000 1.877 200 A HA 0.048 4.365 4.320 -0.004 0.000 0.216 200 A C 2.357 179.563 177.584 -0.630 0.000 1.186 200 A CA 1.716 52.860 52.037 -1.488 0.000 0.620 200 A CB -0.482 17.438 19.000 -1.800 0.000 0.822 200 A HN 0.441 nan 8.150 nan 0.000 0.443 201 L N -0.070 120.964 121.223 -0.315 0.000 2.046 201 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 201 L C 2.366 179.240 176.870 0.007 0.000 1.077 201 L CA 1.895 56.655 54.840 -0.133 0.000 0.747 201 L CB -0.506 41.494 42.059 -0.099 0.000 0.896 201 L HN 0.149 nan 8.230 nan 0.000 0.432 202 V N -0.441 119.530 119.914 0.094 0.000 2.515 202 V HA -0.255 3.863 4.120 -0.004 0.000 0.250 202 V C 2.191 178.373 176.094 0.147 0.000 1.058 202 V CA 1.908 64.363 62.300 0.258 0.000 1.064 202 V CB -0.648 31.367 31.823 0.320 0.000 0.675 202 V HN 0.503 nan 8.190 nan 0.000 0.461 203 D N 0.013 120.428 120.400 0.026 0.000 2.194 203 D HA -0.118 4.519 4.640 -0.004 0.000 0.204 203 D C 2.314 178.625 176.300 0.017 0.000 0.964 203 D CA 1.182 55.201 54.000 0.031 0.000 0.846 203 D CB -0.005 40.821 40.800 0.043 0.000 0.962 203 D HN 0.502 nan 8.370 nan 0.000 0.490 204 S N -1.203 114.474 115.700 -0.039 0.000 2.447 204 S HA -0.142 4.325 4.470 -0.004 0.000 0.233 204 S C 2.125 176.738 174.600 0.022 0.000 1.006 204 S CA 0.709 58.888 58.200 -0.035 0.000 0.957 204 S CB -0.683 62.451 63.200 -0.110 0.000 0.773 204 S HN 0.370 nan 8.310 nan 0.000 0.507 205 C N 1.215 120.569 119.300 0.090 0.000 2.485 205 C HA 0.678 5.135 4.460 -0.004 0.000 0.277 205 C C 1.479 176.540 174.990 0.119 0.000 1.376 205 C CA 0.138 59.250 59.018 0.157 0.000 1.759 205 C CB -0.975 26.936 27.740 0.284 0.000 1.970 205 C HN 0.776 nan 8.230 nan 0.000 0.509 206 A N 0.378 123.254 122.820 0.094 0.000 2.771 206 A HA 0.502 4.820 4.320 -0.004 0.000 0.301 206 A C -3.058 174.547 177.584 0.036 0.000 1.194 206 A CA -0.596 51.477 52.037 0.061 0.000 0.837 206 A CB 0.107 19.149 19.000 0.070 0.000 1.438 206 A HN 0.128 nan 8.150 nan 0.000 0.436 207 P HA 0.341 nan 4.420 nan 0.000 0.262 207 P C 1.219 178.521 177.300 0.004 0.000 1.199 207 P CA 2.196 65.313 63.100 0.027 0.000 0.763 207 P CB 0.827 32.541 31.700 0.023 0.000 0.790 208 G N 2.252 111.060 108.800 0.013 0.000 2.284 208 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.201 208 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.201 208 G C 0.831 175.715 174.900 -0.026 0.000 0.998 208 G CA -0.071 45.020 45.100 -0.016 0.000 0.651 208 G HN 0.442 nan 8.290 nan 0.000 0.489 209 L N -0.022 121.195 121.223 -0.010 0.000 2.044 209 L HA 0.099 4.436 4.340 -0.004 0.000 0.205 209 L C 1.198 178.148 176.870 0.134 0.000 1.075 209 L CA 1.650 56.502 54.840 0.020 0.000 0.747 209 L CB -0.121 41.981 42.059 0.071 0.000 0.903 209 L HN 0.435 nan 8.230 nan 0.000 0.435 210 C N -0.624 118.766 119.300 0.151 0.000 3.414 210 C HA 0.277 4.734 4.460 -0.004 0.000 0.208 210 C C -1.301 173.774 174.990 0.141 0.000 1.422 210 C CA -0.962 58.173 59.018 0.194 0.000 1.437 210 C CB -0.054 27.794 27.740 0.179 0.000 1.850 210 C HN 0.178 nan 8.230 nan 0.000 0.481 211 P HA -0.120 nan 4.420 nan 0.000 0.219 211 P C 0.815 178.071 177.300 -0.072 0.000 1.146 211 P CA 1.755 64.888 63.100 0.055 0.000 0.808 211 P CB 0.087 31.805 31.700 0.029 0.000 0.779 212 D N -1.808 118.524 120.400 -0.113 0.000 2.463 212 D HA -0.051 4.587 4.640 -0.004 0.000 0.224 212 D C 1.498 177.406 176.300 -0.653 0.000 1.174 212 D CA -0.592 53.246 54.000 -0.269 0.000 0.829 212 D CB -1.374 39.418 40.800 -0.013 0.000 0.993 212 D HN 0.343 nan 8.370 nan 0.000 0.497 213 W N 0.853 121.619 121.300 -0.891 0.000 2.325 213 W HA -0.193 4.465 4.660 -0.004 0.000 0.299 213 W C 0.670 176.752 176.519 -0.729 0.000 1.215 213 W CA 0.943 57.351 57.345 -1.561 0.000 1.244 213 W CB -0.916 27.899 29.460 -1.074 0.000 1.140 213 W HN -0.023 nan 8.180 nan 0.000 0.523 214 D N 1.353 120.880 120.400 -1.455 0.000 2.310 214 D HA -0.142 4.495 4.640 -0.004 0.000 0.212 214 D C 2.043 178.060 176.300 -0.471 0.000 0.965 214 D CA 1.896 55.162 54.000 -1.223 0.000 0.879 214 D CB -0.198 39.616 40.800 -1.644 0.000 0.921 214 D HN 0.227 nan 8.370 nan 0.000 0.510 215 S N -1.610 113.898 115.700 -0.320 0.000 2.540 215 S HA 0.112 4.580 4.470 -0.004 0.000 0.218 215 S C 0.345 175.041 174.600 0.160 0.000 0.977 215 S CA -0.833 57.326 58.200 -0.070 0.000 0.918 215 S CB -0.300 62.867 63.200 -0.054 0.000 0.806 215 S HN 0.051 nan 8.310 nan 0.000 0.496 216 W N 3.156 124.448 121.300 -0.013 0.000 2.170 216 W HA 0.373 5.030 4.660 -0.005 0.000 0.342 216 W C 0.405 176.945 176.519 0.034 0.000 1.294 216 W CA -1.170 56.201 57.345 0.042 0.000 1.246 216 W CB -0.048 29.478 29.460 0.110 0.000 1.156 216 W HN 0.154 nan 8.180 nan 0.000 0.572 217 D N 2.045 122.575 120.400 0.217 0.000 2.338 217 D HA 0.235 4.873 4.640 -0.004 0.000 0.255 217 D C 1.011 177.381 176.300 0.117 0.000 1.237 217 D CA 0.091 54.162 54.000 0.118 0.000 0.883 217 D CB 1.118 41.951 40.800 0.055 0.000 1.087 217 D HN 0.382 nan 8.370 nan 0.000 0.485 218 A N 3.089 125.976 122.820 0.111 0.000 2.178 218 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 218 A C 1.838 179.462 177.584 0.067 0.000 1.157 218 A CA 1.442 53.541 52.037 0.102 0.000 0.689 218 A CB -0.349 18.699 19.000 0.081 0.000 0.787 218 A HN 0.543 nan 8.150 nan 0.000 0.465 219 S N -1.376 114.353 115.700 0.048 0.000 2.605 219 S HA 0.153 4.620 4.470 -0.004 0.000 0.217 219 S C 0.408 175.020 174.600 0.020 0.000 0.958 219 S CA -0.155 58.062 58.200 0.029 0.000 0.919 219 S CB 0.079 63.291 63.200 0.020 0.000 0.780 219 S HN 0.250 nan 8.310 nan 0.000 0.507 220 K N 1.764 122.176 120.400 0.021 0.000 2.961 220 K HA 0.341 4.659 4.320 -0.004 0.000 0.187 220 K C -2.536 174.064 176.600 -0.000 0.000 1.110 220 K CA -2.040 54.243 56.287 -0.007 0.000 0.968 220 K CB 1.119 33.593 32.500 -0.043 0.000 1.287 220 K HN 0.179 nan 8.250 nan 0.000 0.578 221 P HA -0.126 nan 4.420 nan 0.000 0.214 221 P C 1.493 178.812 177.300 0.032 0.000 1.162 221 P CA 0.696 63.826 63.100 0.049 0.000 0.879 221 P CB 0.311 32.042 31.700 0.051 0.000 0.786 222 V N -0.582 119.339 119.914 0.011 0.000 2.427 222 V HA -0.213 3.904 4.120 -0.004 0.000 0.248 222 V C 2.356 178.434 176.094 -0.026 0.000 1.051 222 V CA 2.462 64.763 62.300 0.003 0.000 1.048 222 V CB -1.951 29.872 31.823 -0.000 0.000 0.666 222 V HN 0.179 nan 8.190 nan 0.000 0.456 223 T N 0.465 114.984 114.554 -0.058 0.000 2.737 223 T HA -0.144 4.203 4.350 -0.004 0.000 0.265 223 T C 1.886 176.459 174.700 -0.212 0.000 1.038 223 T CA 1.642 63.673 62.100 -0.116 0.000 1.144 223 T CB -0.370 68.421 68.868 -0.129 0.000 0.866 223 T HN 0.448 nan 8.240 nan 0.000 0.434 224 N N 1.742 120.299 118.700 -0.238 0.000 2.069 224 N HA -0.041 4.697 4.740 -0.004 0.000 0.191 224 N C 2.128 177.582 175.510 -0.093 0.000 1.031 224 N CA 1.463 54.282 53.050 -0.386 0.000 0.852 224 N CB -0.772 37.688 38.487 -0.046 0.000 1.018 224 N HN 0.416 nan 8.380 nan 0.000 0.423 225 A N 1.375 124.227 122.820 0.053 0.000 1.902 225 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 225 A C 2.271 179.913 177.584 0.097 0.000 1.181 225 A CA 1.808 53.923 52.037 0.130 0.000 0.623 225 A CB -0.569 18.491 19.000 0.099 0.000 0.818 225 A HN 0.395 nan 8.150 nan 0.000 0.443 226 R N -0.177 120.340 120.500 0.029 0.000 2.075 226 R HA -0.186 4.152 4.340 -0.004 0.000 0.232 226 R C 2.028 178.364 176.300 0.060 0.000 1.126 226 R CA 1.965 58.084 56.100 0.031 0.000 0.963 226 R CB -0.331 29.968 30.300 -0.001 0.000 0.858 226 R HN 0.437 nan 8.270 nan 0.000 0.435 227 E N 0.764 120.970 120.200 0.010 0.000 2.058 227 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 227 E C 1.758 178.507 176.600 0.248 0.000 0.997 227 E CA 1.994 58.432 56.400 0.063 0.000 0.801 227 E CB -0.353 29.270 29.700 -0.128 0.000 0.746 227 E HN 0.469 nan 8.360 nan 0.000 0.450 228 A N 0.205 123.231 122.820 0.344 0.000 1.873 228 A HA -0.108 4.209 4.320 -0.004 0.000 0.215 228 A C 2.339 180.146 177.584 0.372 0.000 1.186 228 A CA 1.835 54.150 52.037 0.463 0.000 0.616 228 A CB -0.510 18.811 19.000 0.536 0.000 0.823 228 A HN 0.374 nan 8.150 nan 0.000 0.442 229 M N -1.544 118.234 119.600 0.297 0.000 2.319 229 M HA -0.101 4.377 4.480 -0.004 0.000 0.265 229 M C 2.327 178.764 176.300 0.228 0.000 1.068 229 M CA 1.509 56.981 55.300 0.288 0.000 1.118 229 M CB -0.072 32.614 32.600 0.143 0.000 1.395 229 M HN 0.484 nan 8.290 nan 0.000 0.435 230 Q N 0.278 120.188 119.800 0.183 0.000 2.187 230 Q HA -0.095 4.242 4.340 -0.004 0.000 0.199 230 Q C 2.027 178.137 176.000 0.183 0.000 0.957 230 Q CA 1.337 57.225 55.803 0.141 0.000 0.857 230 Q CB 0.050 28.852 28.738 0.106 0.000 0.929 230 Q HN 0.344 nan 8.270 nan 0.000 0.453 231 Q N -0.482 119.481 119.800 0.272 0.000 2.084 231 Q HA -0.057 4.281 4.340 -0.004 0.000 0.202 231 Q C 1.905 178.122 176.000 0.361 0.000 0.978 231 Q CA 1.578 57.614 55.803 0.389 0.000 0.844 231 Q CB -0.410 28.561 28.738 0.388 0.000 0.898 231 Q HN 0.489 nan 8.270 nan 0.000 0.426 232 A N 0.971 123.968 122.820 0.295 0.000 1.968 232 A HA -0.163 4.154 4.320 -0.004 0.000 0.217 232 A C 1.889 179.533 177.584 0.100 0.000 1.169 232 A CA 1.582 53.748 52.037 0.214 0.000 0.638 232 A CB -0.294 18.863 19.000 0.261 0.000 0.812 232 A HN 0.271 nan 8.150 nan 0.000 0.446 233 D N 0.151 120.614 120.400 0.106 0.000 2.085 233 D HA -0.127 4.510 4.640 -0.004 0.000 0.199 233 D C 1.160 177.431 176.300 -0.047 0.000 0.981 233 D CA 1.388 55.406 54.000 0.029 0.000 0.834 233 D CB -0.215 40.612 40.800 0.045 0.000 0.992 233 D HN 0.285 nan 8.370 nan 0.000 0.457 234 D N -0.949 119.396 120.400 -0.092 0.000 2.144 234 D HA -0.103 4.534 4.640 -0.004 0.000 0.200 234 D C 1.773 177.767 176.300 -0.510 0.000 0.978 234 D CA 0.800 54.588 54.000 -0.353 0.000 0.833 234 D CB -0.342 40.174 40.800 -0.474 0.000 0.961 234 D HN 0.449 nan 8.370 nan 0.000 0.470 235 W N -0.283 121.039 121.300 0.038 0.000 2.915 235 W HA 0.314 4.972 4.660 -0.004 0.000 0.276 235 W C 1.696 178.225 176.519 0.017 0.000 1.215 235 W CA -0.168 57.199 57.345 0.035 0.000 1.514 235 W CB 0.299 29.793 29.460 0.058 0.000 1.017 235 W HN -0.157 nan 8.180 nan 0.000 0.598 236 L N -0.181 121.142 121.223 0.167 0.000 2.731 236 L HA 0.425 4.763 4.340 -0.004 0.000 0.240 236 L C 1.603 178.454 176.870 -0.033 0.000 1.120 236 L CA 0.514 55.391 54.840 0.062 0.000 0.913 236 L CB -0.156 41.909 42.059 0.012 0.000 1.213 236 L HN 0.103 nan 8.230 nan 0.000 0.515 237 G N 1.634 110.408 108.800 -0.043 0.000 2.198 237 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.260 237 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.260 237 G C 0.187 175.020 174.900 -0.111 0.000 1.025 237 G CA -0.052 45.002 45.100 -0.076 0.000 0.769 237 G HN 0.316 nan 8.290 nan 0.000 0.507 238 I N 2.491 122.978 120.570 -0.140 0.000 2.301 238 I HA 0.226 4.394 4.170 -0.004 0.000 0.292 238 I C -1.478 174.620 176.117 -0.032 0.000 1.046 238 I CA -2.062 59.118 61.300 -0.199 0.000 1.282 238 I CB 1.084 38.786 38.000 -0.496 0.000 1.409 238 I HN -0.028 nan 8.210 nan 0.000 0.484 239 P HA 0.098 nan 4.420 nan 0.000 0.274 239 P C -1.114 176.312 177.300 0.209 0.000 1.246 239 P CA -0.503 62.634 63.100 0.061 0.000 0.795 239 P CB 0.658 32.361 31.700 0.004 0.000 1.006 240 Q N 0.618 120.512 119.800 0.157 0.000 2.963 240 Q HA 0.145 4.483 4.340 -0.004 0.000 0.262 240 Q C 1.168 177.240 176.000 0.119 0.000 1.318 240 Q CA -0.389 55.498 55.803 0.141 0.000 1.089 240 Q CB 0.086 28.850 28.738 0.043 0.000 1.424 240 Q HN 0.279 nan 8.270 nan 0.000 0.560 241 V N -1.079 118.974 119.914 0.232 0.000 2.970 241 V HA 0.087 4.204 4.120 -0.004 0.000 0.260 241 V C 0.833 177.031 176.094 0.173 0.000 1.100 241 V CA 0.833 63.269 62.300 0.227 0.000 1.122 241 V CB -0.218 31.811 31.823 0.344 0.000 0.721 241 V HN 0.503 nan 8.190 nan 0.000 0.483 242 I N 1.408 122.026 120.570 0.081 0.000 2.603 242 I HA 0.550 4.718 4.170 -0.004 0.000 0.300 242 I C 0.482 176.535 176.117 -0.108 0.000 1.017 242 I CA -0.363 60.926 61.300 -0.018 0.000 1.098 242 I CB 2.261 40.233 38.000 -0.046 0.000 1.279 242 I HN 0.329 nan 8.210 nan 0.000 0.437 243 T N 2.857 117.375 114.554 -0.060 0.000 2.874 243 T HA 0.423 4.770 4.350 -0.004 0.000 0.281 243 T C -2.094 172.561 174.700 -0.076 0.000 0.994 243 T CA -1.563 60.502 62.100 -0.060 0.000 1.015 243 T CB 1.344 70.201 68.868 -0.019 0.000 1.028 243 T HN 0.339 nan 8.240 nan 0.000 0.523 244 P HA -0.066 nan 4.420 nan 0.000 0.216 244 P C 1.208 178.506 177.300 -0.004 0.000 1.150 244 P CA 1.067 64.150 63.100 -0.028 0.000 0.837 244 P CB 0.055 31.751 31.700 -0.007 0.000 0.786 245 E N -0.456 119.744 120.200 -0.001 0.000 2.106 245 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 245 E C 1.921 178.533 176.600 0.020 0.000 0.984 245 E CA 1.091 57.498 56.400 0.012 0.000 0.806 245 E CB -0.538 29.169 29.700 0.012 0.000 0.750 245 E HN 0.420 nan 8.360 nan 0.000 0.458 246 E N 0.133 120.340 120.200 0.011 0.000 2.076 246 E HA -0.062 4.286 4.350 -0.004 0.000 0.190 246 E C 2.089 178.704 176.600 0.025 0.000 0.979 246 E CA 0.481 56.895 56.400 0.022 0.000 0.807 246 E CB -0.029 29.677 29.700 0.011 0.000 0.761 246 E HN 0.230 nan 8.360 nan 0.000 0.454 247 I N 1.136 121.708 120.570 0.005 0.000 2.394 247 I HA -0.171 3.996 4.170 -0.004 0.000 0.251 247 I C 1.998 178.160 176.117 0.076 0.000 1.136 247 I CA 0.837 62.151 61.300 0.022 0.000 1.425 247 I CB 0.304 38.286 38.000 -0.029 0.000 1.079 247 I HN 0.020 nan 8.210 nan 0.000 0.425 248 V N -2.453 117.502 119.914 0.069 0.000 3.649 248 V HA 0.106 4.223 4.120 -0.004 0.000 0.275 248 V C 0.826 176.952 176.094 0.054 0.000 1.281 248 V CA -0.272 62.077 62.300 0.081 0.000 1.143 248 V CB -0.844 31.025 31.823 0.076 0.000 0.892 248 V HN 0.222 nan 8.190 nan 0.000 0.441 249 D N 2.211 122.638 120.400 0.047 0.000 2.493 249 D HA 0.063 4.700 4.640 -0.004 0.000 0.240 249 D C -1.385 174.914 176.300 -0.002 0.000 1.142 249 D CA -1.007 53.012 54.000 0.032 0.000 0.872 249 D CB 1.955 42.791 40.800 0.060 0.000 1.173 249 D HN 0.160 nan 8.370 nan 0.000 0.467 250 P HA -0.093 nan 4.420 nan 0.000 0.218 250 P C 0.252 177.455 177.300 -0.162 0.000 1.146 250 P CA 1.004 64.054 63.100 -0.083 0.000 0.813 250 P CB 0.269 31.910 31.700 -0.099 0.000 0.778 251 N N -1.027 117.540 118.700 -0.222 0.000 2.389 251 N HA 0.078 4.816 4.740 -0.004 0.000 0.260 251 N C -0.401 175.037 175.510 -0.120 0.000 1.191 251 N CA -0.220 52.588 53.050 -0.404 0.000 0.885 251 N CB 0.573 38.398 38.487 -1.103 0.000 1.162 251 N HN -0.010 nan 8.380 nan 0.000 0.512 252 V N 1.360 121.262 119.914 -0.019 0.000 2.673 252 V HA -0.065 4.052 4.120 -0.004 0.000 0.303 252 V C 0.176 176.295 176.094 0.042 0.000 1.046 252 V CA -0.092 62.240 62.300 0.053 0.000 1.126 252 V CB 0.698 32.554 31.823 0.056 0.000 0.934 252 V HN 0.245 nan 8.190 nan 0.000 0.487 253 D N 4.849 125.280 120.400 0.052 0.000 2.371 253 D HA 0.092 4.730 4.640 -0.004 0.000 0.256 253 D C 1.255 177.508 176.300 -0.079 0.000 1.193 253 D CA 0.328 54.312 54.000 -0.026 0.000 0.881 253 D CB 1.083 41.840 40.800 -0.072 0.000 1.143 253 D HN 0.719 nan 8.370 nan 0.000 0.473 254 K N 3.062 123.371 120.400 -0.152 0.000 2.097 254 K HA -0.205 4.113 4.320 -0.004 0.000 0.205 254 K C 1.247 177.737 176.600 -0.184 0.000 1.050 254 K CA 1.148 57.366 56.287 -0.115 0.000 0.938 254 K CB -0.354 32.082 32.500 -0.107 0.000 0.718 254 K HN 0.567 nan 8.250 nan 0.000 0.442 255 H N 0.670 119.583 119.070 -0.261 0.000 2.421 255 H HA 0.007 4.561 4.556 -0.004 0.000 0.298 255 H C 2.053 177.239 175.328 -0.236 0.000 1.087 255 H CA 1.295 57.010 56.048 -0.555 0.000 1.330 255 H CB 0.207 29.256 29.762 -1.189 0.000 1.388 255 H HN 0.224 nan 8.280 nan 0.000 0.526 256 S N -0.037 115.649 115.700 -0.024 0.000 2.383 256 S HA -0.122 4.346 4.470 -0.004 0.000 0.227 256 S C 2.380 177.041 174.600 0.103 0.000 1.026 256 S CA 0.956 59.204 58.200 0.080 0.000 0.981 256 S CB -0.107 63.087 63.200 -0.010 0.000 0.818 256 S HN 0.153 nan 8.310 nan 0.000 0.472 257 V N 2.125 122.064 119.914 0.041 0.000 2.358 257 V HA -0.179 3.939 4.120 -0.004 0.000 0.246 257 V C 2.199 178.289 176.094 -0.006 0.000 1.047 257 V CA 1.652 63.976 62.300 0.039 0.000 1.035 257 V CB -0.647 31.193 31.823 0.028 0.000 0.658 257 V HN 0.475 nan 8.190 nan 0.000 0.452 258 M N -0.397 119.128 119.600 -0.126 0.000 2.159 258 M HA -0.174 4.303 4.480 -0.004 0.000 0.263 258 M C 2.265 178.548 176.300 -0.030 0.000 1.063 258 M CA 2.109 57.237 55.300 -0.286 0.000 1.110 258 M CB -0.806 31.603 32.600 -0.318 0.000 1.374 258 M HN 0.351 nan 8.290 nan 0.000 0.411 259 T N -0.313 114.315 114.554 0.123 0.000 2.684 259 T HA -0.217 4.130 4.350 -0.004 0.000 0.267 259 T C 1.555 176.359 174.700 0.174 0.000 1.036 259 T CA 1.605 63.780 62.100 0.125 0.000 1.148 259 T CB -0.513 68.459 68.868 0.174 0.000 0.863 259 T HN 0.415 nan 8.240 nan 0.000 0.436 260 Y N 1.710 122.074 120.300 0.107 0.000 2.145 260 Y HA -0.039 4.509 4.550 -0.004 0.000 0.286 260 Y C 1.962 177.973 175.900 0.185 0.000 1.145 260 Y CA 1.141 59.329 58.100 0.146 0.000 1.148 260 Y CB -0.551 37.979 38.460 0.117 0.000 0.981 260 Y HN 0.128 nan 8.280 nan 0.000 0.507 261 L N 0.026 121.216 121.223 -0.055 0.000 2.291 261 L HA -0.131 4.207 4.340 -0.004 0.000 0.214 261 L C 2.540 179.400 176.870 -0.017 0.000 1.120 261 L CA 1.193 55.961 54.840 -0.120 0.000 0.799 261 L CB -0.736 41.212 42.059 -0.185 0.000 0.925 261 L HN 0.363 nan 8.230 nan 0.000 0.446 262 S N -0.857 114.817 115.700 -0.045 0.000 2.537 262 S HA -0.190 4.278 4.470 -0.004 0.000 0.240 262 S C 1.649 176.207 174.600 -0.070 0.000 0.981 262 S CA 0.732 58.888 58.200 -0.073 0.000 0.948 262 S CB -0.220 62.945 63.200 -0.059 0.000 0.759 262 S HN 0.541 nan 8.310 nan 0.000 0.531 263 Q N -0.686 119.088 119.800 -0.044 0.000 2.398 263 Q HA 0.196 4.534 4.340 -0.004 0.000 0.204 263 Q C 1.112 176.987 176.000 -0.208 0.000 0.932 263 Q CA 0.580 56.316 55.803 -0.112 0.000 0.916 263 Q CB -0.212 28.427 28.738 -0.165 0.000 1.024 263 Q HN 0.609 nan 8.270 nan 0.000 0.504 264 F N 1.290 121.063 119.950 -0.295 0.000 2.113 264 F HA -0.035 4.490 4.527 -0.003 0.000 0.297 264 F C -0.829 174.715 175.800 -0.426 0.000 1.103 264 F CA 0.283 58.132 58.000 -0.252 0.000 1.248 264 F CB -1.539 37.393 39.000 -0.113 0.000 0.999 264 F HN 0.071 nan 8.300 nan 0.000 0.475 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 62.599 63.100 -0.834 0.000 0.800 265 P CB 0.000 31.010 31.700 -1.149 0.000 0.726