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 3bua_1_B DATA FIRST_RESID 44 DATA SEQUENCE GEARLEEAVN RWVLKFYFHE ALRAFRGSRY GDFRQIRDIM QALLVRPLGK DATA SEQUENCE EHTVSRLLRV MQCLSRIEEG ENLDCSFDME AELTPLESAI NVLEMIKTEF DATA SEQUENCE TLTEAVVESS RKLVKEAAVI ICIKNKEFEK ASKILKKHMS KDPTTQKLRN DATA SEQUENCE DLLNIIREKN LAHPVIQNFS YETFQQKMLR FLESHLDDAE PYLLTMAKKA DATA SEQUENCE LK 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 4.102 3.960 0.236 0.000 0.244 44 G C 0.000 174.882 174.900 -0.030 0.000 0.946 44 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 45 E N 0.668 120.853 120.200 -0.025 0.000 2.152 45 E HA 0.192 4.684 4.350 0.236 0.000 0.192 45 E C 2.639 179.218 176.600 -0.035 0.000 0.983 45 E CA 1.020 57.405 56.400 -0.026 0.000 0.818 45 E CB 0.046 29.735 29.700 -0.018 0.000 0.758 45 E HN 0.411 nan 8.360 nan 0.000 0.467 46 A N 0.683 123.483 122.820 -0.034 0.000 1.968 46 A HA -0.097 4.365 4.320 0.236 0.000 0.217 46 A C 2.046 179.597 177.584 -0.054 0.000 1.169 46 A CA 0.967 52.981 52.037 -0.038 0.000 0.638 46 A CB -0.134 18.848 19.000 -0.030 0.000 0.812 46 A HN -0.023 nan 8.150 nan 0.000 0.446 47 R N -0.073 120.394 120.500 -0.056 0.000 2.090 47 R HA 0.097 4.579 4.340 0.236 0.000 0.228 47 R C 1.816 178.050 176.300 -0.110 0.000 1.110 47 R CA 1.156 57.212 56.100 -0.074 0.000 0.973 47 R CB -0.740 29.525 30.300 -0.059 0.000 0.869 47 R HN 0.545 nan 8.270 nan 0.000 0.440 48 L N -0.214 120.948 121.223 -0.101 0.000 2.093 48 L HA -0.059 4.423 4.340 0.236 0.000 0.208 48 L C 2.357 179.129 176.870 -0.163 0.000 1.085 48 L CA 1.331 56.091 54.840 -0.134 0.000 0.755 48 L CB -0.411 41.598 42.059 -0.083 0.000 0.904 48 L HN 0.276 nan 8.230 nan 0.000 0.435 49 E N 0.307 120.439 120.200 -0.112 0.000 2.072 49 E HA -0.220 4.272 4.350 0.236 0.000 0.191 49 E C 2.023 178.546 176.600 -0.129 0.000 0.985 49 E CA 1.093 57.434 56.400 -0.099 0.000 0.801 49 E CB 0.140 29.805 29.700 -0.058 0.000 0.750 49 E HN 0.505 nan 8.360 nan 0.000 0.452 50 E N 0.204 120.326 120.200 -0.130 0.000 2.038 50 E HA -0.222 4.270 4.350 0.236 0.000 0.195 50 E C 2.035 178.500 176.600 -0.225 0.000 1.000 50 E CA 1.072 57.390 56.400 -0.137 0.000 0.803 50 E CB -0.160 29.474 29.700 -0.112 0.000 0.750 50 E HN 0.249 nan 8.360 nan 0.000 0.448 51 A N 0.803 123.424 122.820 -0.331 0.000 1.940 51 A HA -0.169 4.293 4.320 0.236 0.000 0.219 51 A C 2.466 179.500 177.584 -0.916 0.000 1.176 51 A CA 1.379 53.054 52.037 -0.604 0.000 0.631 51 A CB -0.578 18.024 19.000 -0.664 0.000 0.814 51 A HN 0.137 nan 8.150 nan 0.000 0.446 52 V N 0.754 120.297 119.914 -0.618 0.000 2.453 52 V HA -0.190 4.072 4.120 0.236 0.000 0.247 52 V C 2.145 178.183 176.094 -0.093 0.000 1.048 52 V CA 1.820 63.900 62.300 -0.366 0.000 1.049 52 V CB -0.926 30.809 31.823 -0.145 0.000 0.672 52 V HN 0.536 nan 8.190 nan 0.000 0.457 53 N N 0.512 119.157 118.700 -0.092 0.000 2.166 53 N HA -0.129 4.752 4.740 0.236 0.000 0.186 53 N C 1.969 177.508 175.510 0.048 0.000 1.019 53 N CA 1.258 54.313 53.050 0.007 0.000 0.856 53 N CB -0.309 38.169 38.487 -0.014 0.000 0.993 53 N HN 0.475 nan 8.380 nan 0.000 0.426 54 R N -0.372 120.113 120.500 -0.025 0.000 2.066 54 R HA -0.074 4.408 4.340 0.236 0.000 0.232 54 R C 2.012 178.452 176.300 0.234 0.000 1.131 54 R CA 0.985 57.114 56.100 0.049 0.000 0.955 54 R CB -0.195 30.087 30.300 -0.031 0.000 0.851 54 R HN 0.304 nan 8.270 nan 0.000 0.432 55 W N 0.420 121.775 121.300 0.091 0.000 2.335 55 W HA -0.124 4.677 4.660 0.235 0.000 0.311 55 W C 2.137 178.744 176.519 0.146 0.000 1.213 55 W CA 0.389 57.813 57.345 0.131 0.000 1.274 55 W CB -1.159 28.392 29.460 0.152 0.000 1.148 55 W HN -0.119 nan 8.180 nan 0.000 0.498 56 V N 0.458 120.598 119.914 0.376 0.000 2.295 56 V HA -0.287 3.974 4.120 0.236 0.000 0.246 56 V C 2.261 178.596 176.094 0.403 0.000 1.049 56 V CA 1.817 64.313 62.300 0.326 0.000 1.024 56 V CB -1.345 30.655 31.823 0.294 0.000 0.648 56 V HN 0.068 nan 8.190 nan 0.000 0.447 57 L N 0.075 121.489 121.223 0.319 0.000 2.017 57 L HA -0.172 4.310 4.340 0.236 0.000 0.208 57 L C 2.417 179.474 176.870 0.313 0.000 1.073 57 L CA 2.008 57.024 54.840 0.293 0.000 0.745 57 L CB -0.609 41.553 42.059 0.170 0.000 0.894 57 L HN 0.209 nan 8.230 nan 0.000 0.432 58 K N -1.467 119.106 120.400 0.288 0.000 2.097 58 K HA -0.180 4.282 4.320 0.236 0.000 0.205 58 K C 2.052 178.838 176.600 0.310 0.000 1.050 58 K CA 1.588 58.055 56.287 0.301 0.000 0.938 58 K CB -0.392 32.264 32.500 0.259 0.000 0.718 58 K HN 0.307 nan 8.250 nan 0.000 0.442 59 F N 0.707 120.727 119.950 0.117 0.000 2.075 59 F HA -0.227 4.444 4.527 0.239 0.000 0.297 59 F C 1.759 177.544 175.800 -0.024 0.000 1.113 59 F CA 1.463 59.435 58.000 -0.045 0.000 1.218 59 F CB -0.418 38.433 39.000 -0.248 0.000 0.984 59 F HN -0.024 nan 8.300 nan 0.000 0.472 60 Y N -1.349 119.006 120.300 0.091 0.000 2.352 60 Y HA -0.200 4.491 4.550 0.235 0.000 0.292 60 Y C 2.259 178.159 175.900 -0.001 0.000 1.136 60 Y CA 1.169 59.252 58.100 -0.028 0.000 1.227 60 Y CB -0.601 37.947 38.460 0.148 0.000 0.991 60 Y HN 0.248 nan 8.280 nan 0.000 0.545 61 F N 0.242 120.260 119.950 0.112 0.000 2.102 61 F HA -0.262 4.402 4.527 0.229 0.000 0.298 61 F C 2.729 178.558 175.800 0.047 0.000 1.105 61 F CA 1.925 59.976 58.000 0.085 0.000 1.239 61 F CB -0.887 38.173 39.000 0.100 0.000 0.991 61 F HN 0.155 nan 8.300 nan 0.000 0.474 62 H N 0.449 119.377 119.070 -0.237 0.000 2.352 62 H HA -0.138 4.560 4.556 0.237 0.000 0.299 62 H C 1.873 176.993 175.328 -0.346 0.000 1.097 62 H CA 2.026 57.866 56.048 -0.346 0.000 1.311 62 H CB -0.055 29.573 29.762 -0.223 0.000 1.377 62 H HN 0.285 nan 8.280 nan 0.000 0.504 63 E N 0.540 120.593 120.200 -0.245 0.000 2.106 63 E HA -0.078 4.414 4.350 0.236 0.000 0.192 63 E C 2.388 178.923 176.600 -0.109 0.000 0.984 63 E CA 0.829 57.106 56.400 -0.205 0.000 0.806 63 E CB -0.395 29.158 29.700 -0.244 0.000 0.750 63 E HN 0.568 nan 8.360 nan 0.000 0.458 64 A N 1.278 124.050 122.820 -0.080 0.000 1.877 64 A HA -0.125 4.337 4.320 0.236 0.000 0.216 64 A C 2.390 180.078 177.584 0.173 0.000 1.186 64 A CA 1.016 53.093 52.037 0.066 0.000 0.620 64 A CB -0.709 18.286 19.000 -0.009 0.000 0.822 64 A HN 0.173 nan 8.150 nan 0.000 0.443 65 L N -1.176 119.956 121.223 -0.152 0.000 2.046 65 L HA -0.179 4.303 4.340 0.236 0.000 0.208 65 L C 2.793 179.598 176.870 -0.108 0.000 1.077 65 L CA 1.790 56.518 54.840 -0.188 0.000 0.747 65 L CB -0.438 41.333 42.059 -0.480 0.000 0.896 65 L HN 0.463 nan 8.230 nan 0.000 0.432 66 R N 0.218 120.595 120.500 -0.205 0.000 2.096 66 R HA -0.163 4.318 4.340 0.236 0.000 0.235 66 R C 2.294 178.560 176.300 -0.057 0.000 1.127 66 R CA 1.384 57.386 56.100 -0.163 0.000 0.968 66 R CB -0.178 29.995 30.300 -0.212 0.000 0.861 66 R HN 0.342 nan 8.270 nan 0.000 0.440 67 A N 0.069 122.897 122.820 0.014 0.000 1.872 67 A HA -0.142 4.320 4.320 0.236 0.000 0.214 67 A C 2.017 179.596 177.584 -0.008 0.000 1.187 67 A CA 1.082 53.138 52.037 0.031 0.000 0.614 67 A CB -0.781 18.297 19.000 0.130 0.000 0.826 67 A HN 0.493 nan 8.150 nan 0.000 0.442 68 F N 0.258 120.188 119.950 -0.033 0.000 2.126 68 F HA -0.180 4.493 4.527 0.243 0.000 0.299 68 F C 2.476 178.167 175.800 -0.182 0.000 1.096 68 F CA 2.000 59.912 58.000 -0.146 0.000 1.255 68 F CB -0.052 38.836 39.000 -0.185 0.000 0.997 68 F HN 0.154 nan 8.300 nan 0.000 0.479 69 R N -0.111 120.463 120.500 0.123 0.000 2.092 69 R HA -0.083 4.399 4.340 0.236 0.000 0.231 69 R C 2.015 178.268 176.300 -0.078 0.000 1.119 69 R CA 1.243 57.362 56.100 0.031 0.000 0.970 69 R CB -0.799 29.488 30.300 -0.023 0.000 0.864 69 R HN 0.376 nan 8.270 nan 0.000 0.440 70 G N -1.170 107.554 108.800 -0.128 0.000 3.181 70 G HA2 -0.006 4.096 3.960 0.236 0.000 0.219 70 G HA3 -0.006 4.096 3.960 0.236 0.000 0.219 70 G C 0.047 174.782 174.900 -0.274 0.000 1.182 70 G CA 0.261 45.267 45.100 -0.157 0.000 0.791 70 G HN 0.237 nan 8.290 nan 0.000 0.537 71 S N -1.011 114.411 115.700 -0.463 0.000 3.641 71 S HA -0.171 4.441 4.470 0.236 0.000 0.346 71 S C 0.828 174.852 174.600 -0.960 0.000 1.074 71 S CA 0.537 58.188 58.200 -0.914 0.000 1.026 71 S CB -0.922 62.005 63.200 -0.456 0.000 0.908 71 S HN 0.683 nan 8.310 nan 0.000 0.479 72 R N 0.369 120.454 120.500 -0.693 0.000 2.937 72 R HA 0.267 4.749 4.340 0.236 0.000 0.264 72 R C 0.500 176.627 176.300 -0.288 0.000 1.334 72 R CA -0.263 55.615 56.100 -0.370 0.000 1.516 72 R CB 0.024 30.227 30.300 -0.161 0.000 1.187 72 R HN 0.520 nan 8.270 nan 0.000 0.609 73 Y N -0.505 119.763 120.300 -0.053 0.000 2.421 73 Y HA -0.088 4.602 4.550 0.233 0.000 0.292 73 Y C 2.362 178.341 175.900 0.132 0.000 1.136 73 Y CA 0.677 58.777 58.100 -0.000 0.000 1.255 73 Y CB 0.224 38.620 38.460 -0.106 0.000 0.991 73 Y HN 0.550 nan 8.280 nan 0.000 0.552 74 G N -0.001 108.907 108.800 0.179 0.000 2.402 74 G HA2 -0.201 3.901 3.960 0.236 0.000 0.216 74 G HA3 -0.201 3.901 3.960 0.236 0.000 0.216 74 G C 1.224 176.202 174.900 0.129 0.000 1.162 74 G CA 1.121 46.306 45.100 0.142 0.000 0.777 74 G HN 0.271 nan 8.290 nan 0.000 0.539 75 D N 0.037 120.503 120.400 0.109 0.000 2.149 75 D HA -0.073 4.708 4.640 0.236 0.000 0.201 75 D C 1.951 178.329 176.300 0.130 0.000 0.972 75 D CA 0.343 54.399 54.000 0.093 0.000 0.835 75 D CB -0.265 40.575 40.800 0.065 0.000 0.966 75 D HN 0.311 nan 8.370 nan 0.000 0.476 76 F N 2.103 122.097 119.950 0.074 0.000 2.095 76 F HA -0.146 4.523 4.527 0.236 0.000 0.298 76 F C 2.417 178.302 175.800 0.142 0.000 1.104 76 F CA 1.425 59.505 58.000 0.133 0.000 1.232 76 F CB 0.005 39.137 39.000 0.220 0.000 0.987 76 F HN -0.244 nan 8.300 nan 0.000 0.475 77 R N -0.095 120.524 120.500 0.199 0.000 2.081 77 R HA -0.176 4.305 4.340 0.236 0.000 0.235 77 R C 2.332 178.621 176.300 -0.020 0.000 1.131 77 R CA 1.957 58.114 56.100 0.094 0.000 0.960 77 R CB -0.385 30.029 30.300 0.191 0.000 0.856 77 R HN 0.477 nan 8.270 nan 0.000 0.436 78 Q N 0.037 119.837 119.800 0.000 0.000 2.084 78 Q HA -0.141 4.341 4.340 0.236 0.000 0.202 78 Q C 2.131 178.077 176.000 -0.090 0.000 0.978 78 Q CA 1.353 57.139 55.803 -0.028 0.000 0.844 78 Q CB -0.065 28.672 28.738 -0.001 0.000 0.898 78 Q HN 0.392 nan 8.270 nan 0.000 0.426 79 I N 0.416 120.921 120.570 -0.110 0.000 2.315 79 I HA -0.256 4.056 4.170 0.236 0.000 0.248 79 I C 2.648 178.653 176.117 -0.187 0.000 1.117 79 I CA 0.849 62.061 61.300 -0.148 0.000 1.404 79 I CB -0.303 37.659 38.000 -0.064 0.000 1.071 79 I HN 0.174 nan 8.210 nan 0.000 0.419 80 R N 1.250 121.588 120.500 -0.270 0.000 2.083 80 R HA -0.216 4.266 4.340 0.236 0.000 0.237 80 R C 1.755 177.997 176.300 -0.095 0.000 1.137 80 R CA 2.198 58.160 56.100 -0.231 0.000 0.951 80 R CB -0.254 29.876 30.300 -0.284 0.000 0.851 80 R HN 0.286 nan 8.270 nan 0.000 0.434 81 D N 0.489 120.841 120.400 -0.080 0.000 2.178 81 D HA -0.144 4.638 4.640 0.236 0.000 0.201 81 D C 1.958 178.217 176.300 -0.069 0.000 0.980 81 D CA 1.174 55.144 54.000 -0.049 0.000 0.842 81 D CB -0.145 40.633 40.800 -0.038 0.000 0.948 81 D HN 0.376 nan 8.370 nan 0.000 0.472 82 I N 0.339 120.833 120.570 -0.126 0.000 2.252 82 I HA -0.238 4.074 4.170 0.236 0.000 0.245 82 I C 2.434 178.488 176.117 -0.105 0.000 1.102 82 I CA 0.858 62.052 61.300 -0.177 0.000 1.385 82 I CB -0.171 37.583 38.000 -0.411 0.000 1.064 82 I HN -0.054 nan 8.210 nan 0.000 0.414 83 M N -0.309 119.251 119.600 -0.066 0.000 2.175 83 M HA -0.228 4.394 4.480 0.236 0.000 0.264 83 M C 2.343 178.658 176.300 0.025 0.000 1.063 83 M CA 1.555 56.869 55.300 0.023 0.000 1.119 83 M CB -0.345 32.294 32.600 0.064 0.000 1.377 83 M HN 0.155 nan 8.290 nan 0.000 0.415 84 Q N 0.770 120.576 119.800 0.010 0.000 2.119 84 Q HA -0.051 4.431 4.340 0.236 0.000 0.201 84 Q C 1.917 177.926 176.000 0.014 0.000 0.972 84 Q CA 2.112 57.928 55.803 0.022 0.000 0.847 84 Q CB -0.263 28.489 28.738 0.024 0.000 0.903 84 Q HN 0.471 nan 8.270 nan 0.000 0.433 85 A N -0.073 122.747 122.820 0.000 0.000 1.968 85 A HA -0.050 4.412 4.320 0.236 0.000 0.217 85 A C 2.051 179.641 177.584 0.010 0.000 1.169 85 A CA 0.904 52.941 52.037 0.000 0.000 0.638 85 A CB -0.595 18.398 19.000 -0.013 0.000 0.812 85 A HN 0.462 nan 8.150 nan 0.000 0.446 86 L N -0.345 120.889 121.223 0.018 0.000 2.201 86 L HA -0.080 4.402 4.340 0.236 0.000 0.212 86 L C 2.088 178.976 176.870 0.030 0.000 1.105 86 L CA 0.659 55.520 54.840 0.035 0.000 0.775 86 L CB -0.262 41.837 42.059 0.065 0.000 0.913 86 L HN 0.410 nan 8.230 nan 0.000 0.440 87 L N -0.588 120.652 121.223 0.028 0.000 2.353 87 L HA -0.159 4.323 4.340 0.236 0.000 0.220 87 L C 2.236 179.115 176.870 0.016 0.000 1.133 87 L CA 0.661 55.515 54.840 0.023 0.000 0.798 87 L CB -0.514 41.562 42.059 0.027 0.000 0.922 87 L HN 0.265 nan 8.230 nan 0.000 0.445 88 V N -4.029 115.893 119.914 0.014 0.000 3.406 88 V HA 0.091 4.353 4.120 0.236 0.000 0.263 88 V C 1.347 177.444 176.094 0.006 0.000 1.172 88 V CA 0.130 62.436 62.300 0.009 0.000 1.140 88 V CB -0.591 31.237 31.823 0.008 0.000 0.784 88 V HN 0.195 nan 8.190 nan 0.000 0.467 89 R N 1.297 121.800 120.500 0.006 0.000 2.500 89 R HA 0.431 4.912 4.340 0.236 0.000 0.275 89 R C -2.551 173.746 176.300 -0.006 0.000 1.051 89 R CA -2.199 53.902 56.100 0.001 0.000 1.088 89 R CB -0.061 30.242 30.300 0.005 0.000 1.063 89 R HN 0.221 nan 8.270 nan 0.000 0.511 90 P HA 0.005 nan 4.420 nan 0.000 0.262 90 P C 0.201 177.483 177.300 -0.030 0.000 1.182 90 P CA 0.437 63.525 63.100 -0.021 0.000 0.761 90 P CB 0.446 32.130 31.700 -0.027 0.000 0.795 91 L N 1.896 123.101 121.223 -0.031 0.000 2.749 91 L HA 0.228 4.709 4.340 0.236 0.000 0.242 91 L C 1.923 178.759 176.870 -0.057 0.000 1.103 91 L CA 0.727 55.542 54.840 -0.042 0.000 0.906 91 L CB -0.220 41.820 42.059 -0.030 0.000 1.228 91 L HN 0.701 nan 8.230 nan 0.000 0.517 92 G N 1.360 110.133 108.800 -0.044 0.000 2.507 92 G HA2 -0.324 3.778 3.960 0.236 0.000 0.240 92 G HA3 -0.324 3.778 3.960 0.236 0.000 0.240 92 G C 0.456 175.336 174.900 -0.033 0.000 1.119 92 G CA 0.596 45.671 45.100 -0.042 0.000 0.664 92 G HN 0.379 nan 8.290 nan 0.000 0.516 93 K N 0.439 120.806 120.400 -0.056 0.000 2.756 93 K HA 0.462 4.923 4.320 0.236 0.000 0.218 93 K C 0.424 176.960 176.600 -0.107 0.000 1.057 93 K CA -0.115 56.134 56.287 -0.063 0.000 1.056 93 K CB 2.222 34.642 32.500 -0.133 0.000 1.235 93 K HN 0.303 nan 8.250 nan 0.000 0.547 94 E N 1.758 121.940 120.200 -0.030 0.000 2.095 94 E HA -0.349 4.143 4.350 0.236 0.000 0.212 94 E C 1.709 178.276 176.600 -0.055 0.000 1.044 94 E CA 2.702 59.086 56.400 -0.026 0.000 0.857 94 E CB -0.127 29.582 29.700 0.016 0.000 0.764 94 E HN 0.753 nan 8.360 nan 0.000 0.462 95 H N -0.769 118.275 119.070 -0.043 0.000 2.426 95 H HA -0.079 4.618 4.556 0.234 0.000 0.298 95 H C 1.662 176.950 175.328 -0.067 0.000 1.107 95 H CA 2.057 58.069 56.048 -0.061 0.000 1.298 95 H CB -0.845 28.884 29.762 -0.055 0.000 1.377 95 H HN 0.124 nan 8.280 nan 0.000 0.519 96 T N -1.995 112.095 114.554 -0.772 0.000 3.163 96 T HA 0.115 4.607 4.350 0.236 0.000 0.260 96 T C 1.355 175.920 174.700 -0.225 0.000 1.156 96 T CA 0.721 62.519 62.100 -0.504 0.000 1.072 96 T CB 0.157 68.762 68.868 -0.438 0.000 0.937 96 T HN 0.315 nan 8.240 nan 0.000 0.528 97 V N -0.609 119.195 119.914 -0.183 0.000 3.363 97 V HA 0.174 4.436 4.120 0.236 0.000 0.270 97 V C 2.162 178.182 176.094 -0.123 0.000 1.667 97 V CA 0.373 62.593 62.300 -0.134 0.000 1.034 97 V CB 0.526 32.289 31.823 -0.099 0.000 0.857 97 V HN 0.363 nan 8.190 nan 0.000 0.410 98 S N 0.511 116.151 115.700 -0.100 0.000 2.392 98 S HA -0.248 4.364 4.470 0.236 0.000 0.232 98 S C 2.062 176.618 174.600 -0.074 0.000 1.041 98 S CA 2.313 60.473 58.200 -0.066 0.000 1.026 98 S CB -0.107 63.066 63.200 -0.045 0.000 0.845 98 S HN 0.605 nan 8.310 nan 0.000 0.465 99 R N 0.696 121.104 120.500 -0.152 0.000 2.073 99 R HA 0.049 4.531 4.340 0.236 0.000 0.229 99 R C 2.455 178.781 176.300 0.044 0.000 1.120 99 R CA 1.431 57.434 56.100 -0.161 0.000 0.967 99 R CB -0.449 29.569 30.300 -0.470 0.000 0.862 99 R HN 0.470 nan 8.270 nan 0.000 0.436 100 L N -0.645 120.459 121.223 -0.198 0.000 2.291 100 L HA -0.005 4.476 4.340 0.236 0.000 0.214 100 L C 1.794 178.359 176.870 -0.509 0.000 1.120 100 L CA 1.346 55.833 54.840 -0.588 0.000 0.799 100 L CB -0.727 40.587 42.059 -1.242 0.000 0.925 100 L HN 0.103 nan 8.230 nan 0.000 0.446 101 L N 0.750 121.827 121.223 -0.243 0.000 2.056 101 L HA -0.025 4.456 4.340 0.236 0.000 0.207 101 L C 3.013 179.882 176.870 -0.002 0.000 1.078 101 L CA 1.444 56.221 54.840 -0.105 0.000 0.749 101 L CB -0.843 41.182 42.059 -0.056 0.000 0.901 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 R N -0.990 119.542 120.500 0.053 0.000 2.092 102 R HA -0.029 4.453 4.340 0.236 0.000 0.231 102 R C 2.230 178.572 176.300 0.071 0.000 1.119 102 R CA 1.038 57.197 56.100 0.097 0.000 0.970 102 R CB -1.031 29.389 30.300 0.200 0.000 0.864 102 R HN 0.238 nan 8.270 nan 0.000 0.440 103 V N 1.266 121.228 119.914 0.081 0.000 2.358 103 V HA -0.225 4.037 4.120 0.236 0.000 0.246 103 V C 2.363 178.542 176.094 0.142 0.000 1.047 103 V CA 1.644 63.987 62.300 0.073 0.000 1.035 103 V CB -0.429 31.486 31.823 0.154 0.000 0.658 103 V HN 0.169 nan 8.190 nan 0.000 0.452 104 M N -0.241 119.481 119.600 0.204 0.000 2.117 104 M HA -0.178 4.444 4.480 0.236 0.000 0.262 104 M C 2.126 178.545 176.300 0.198 0.000 1.065 104 M CA 1.791 57.269 55.300 0.296 0.000 1.114 104 M CB -0.578 32.187 32.600 0.275 0.000 1.361 104 M HN 0.302 nan 8.290 nan 0.000 0.408 105 Q N -1.290 118.578 119.800 0.113 0.000 2.030 105 Q HA -0.252 4.230 4.340 0.236 0.000 0.204 105 Q C 2.453 178.454 176.000 0.002 0.000 0.986 105 Q CA 2.021 57.864 55.803 0.068 0.000 0.843 105 Q CB -0.749 28.020 28.738 0.051 0.000 0.904 105 Q HN 0.692 nan 8.270 nan 0.000 0.420 106 C N 0.573 119.874 119.300 0.001 0.000 2.413 106 C HA -0.151 4.450 4.460 0.236 0.000 0.276 106 C C 2.594 177.554 174.990 -0.051 0.000 1.236 106 C CA 0.776 59.771 59.018 -0.039 0.000 1.735 106 C CB -1.073 26.647 27.740 -0.032 0.000 2.031 106 C HN 0.473 nan 8.230 nan 0.000 0.474 107 L N 0.461 121.667 121.223 -0.028 0.000 2.083 107 L HA -0.128 4.353 4.340 0.236 0.000 0.209 107 L C 2.740 179.692 176.870 0.137 0.000 1.083 107 L CA 1.828 56.613 54.840 -0.091 0.000 0.752 107 L CB -0.658 41.290 42.059 -0.185 0.000 0.899 107 L HN 0.356 nan 8.230 nan 0.000 0.433 108 S N -0.341 115.535 115.700 0.293 0.000 2.368 108 S HA -0.162 4.450 4.470 0.236 0.000 0.225 108 S C 2.044 176.649 174.600 0.008 0.000 1.030 108 S CA 1.187 59.621 58.200 0.390 0.000 0.999 108 S CB -0.191 63.209 63.200 0.333 0.000 0.844 108 S HN 0.368 nan 8.310 nan 0.000 0.459 109 R N 0.630 120.892 120.500 -0.396 0.000 2.075 109 R HA 0.116 4.597 4.340 0.236 0.000 0.232 109 R C 2.208 178.432 176.300 -0.128 0.000 1.126 109 R CA 1.154 56.836 56.100 -0.696 0.000 0.963 109 R CB -0.425 29.493 30.300 -0.637 0.000 0.858 109 R HN 0.354 nan 8.270 nan 0.000 0.435 110 I N 0.846 121.417 120.570 0.002 0.000 2.226 110 I HA -0.255 4.057 4.170 0.236 0.000 0.245 110 I C 2.640 178.898 176.117 0.234 0.000 1.100 110 I CA 1.117 62.513 61.300 0.160 0.000 1.374 110 I CB -0.224 37.810 38.000 0.057 0.000 1.057 110 I HN 0.227 nan 8.210 nan 0.000 0.413 111 E N 0.999 121.298 120.200 0.166 0.000 2.265 111 E HA -0.216 4.276 4.350 0.236 0.000 0.196 111 E C 1.437 178.094 176.600 0.096 0.000 0.996 111 E CA 1.165 57.594 56.400 0.049 0.000 0.832 111 E CB 0.133 29.866 29.700 0.055 0.000 0.756 111 E HN 0.493 nan 8.360 nan 0.000 0.491 112 E N -0.919 119.398 120.200 0.195 0.000 2.481 112 E HA 0.070 4.562 4.350 0.236 0.000 0.198 112 E C 1.645 178.326 176.600 0.135 0.000 1.027 112 E CA 0.384 56.910 56.400 0.210 0.000 0.900 112 E CB 0.461 30.433 29.700 0.452 0.000 0.993 112 E HN 0.307 nan 8.360 nan 0.000 0.482 113 G N 1.854 110.745 108.800 0.151 0.000 2.562 113 G HA2 -0.298 3.803 3.960 0.236 0.000 0.223 113 G HA3 -0.298 3.803 3.960 0.236 0.000 0.223 113 G C 1.337 176.148 174.900 -0.149 0.000 1.102 113 G CA 0.682 45.851 45.100 0.115 0.000 0.742 113 G HN 0.295 nan 8.290 nan 0.000 0.587 114 E N 0.209 120.222 120.200 -0.312 0.000 2.442 114 E HA 0.017 4.508 4.350 0.236 0.000 0.195 114 E C 0.032 176.541 176.600 -0.152 0.000 1.030 114 E CA -0.189 56.008 56.400 -0.339 0.000 0.869 114 E CB 0.160 29.605 29.700 -0.425 0.000 0.857 114 E HN 0.268 nan 8.360 nan 0.000 0.505 115 N N 1.747 120.406 118.700 -0.069 0.000 2.645 115 N HA 0.092 4.974 4.740 0.236 0.000 0.233 115 N C 0.828 176.335 175.510 -0.005 0.000 1.058 115 N CA 0.018 53.051 53.050 -0.027 0.000 0.942 115 N CB 1.014 39.505 38.487 0.007 0.000 1.210 115 N HN 0.084 nan 8.380 nan 0.000 0.512 116 L N 0.588 121.793 121.223 -0.030 0.000 2.187 116 L HA -0.193 4.288 4.340 0.236 0.000 0.213 116 L C 0.735 177.606 176.870 0.002 0.000 1.100 116 L CA 1.523 56.352 54.840 -0.019 0.000 0.765 116 L CB -0.300 41.732 42.059 -0.044 0.000 0.904 116 L HN 0.400 nan 8.230 nan 0.000 0.437 117 D N -2.038 118.360 120.400 -0.003 0.000 2.325 117 D HA -0.004 4.777 4.640 0.236 0.000 0.225 117 D C 0.593 176.892 176.300 -0.001 0.000 1.096 117 D CA -0.247 53.752 54.000 -0.002 0.000 0.844 117 D CB -0.699 40.095 40.800 -0.010 0.000 0.925 117 D HN 0.063 nan 8.370 nan 0.000 0.513 118 C N 0.323 119.633 119.300 0.016 0.000 2.452 118 C HA 0.667 5.268 4.460 0.236 0.000 0.379 118 C C 0.016 175.022 174.990 0.026 0.000 1.275 118 C CA -0.366 58.648 59.018 -0.006 0.000 2.056 118 C CB 0.051 27.819 27.740 0.047 0.000 2.506 118 C HN 0.276 nan 8.230 nan 0.000 0.560 119 S N 3.822 119.490 115.700 -0.053 0.000 2.756 119 S HA 0.563 5.175 4.470 0.236 0.000 0.303 119 S C -0.066 174.507 174.600 -0.045 0.000 1.135 119 S CA -0.497 57.716 58.200 0.021 0.000 1.066 119 S CB 0.350 63.557 63.200 0.012 0.000 1.008 119 S HN 0.694 nan 8.310 nan 0.000 0.482 120 F N 2.240 122.215 119.950 0.041 0.000 2.789 120 F HA 0.207 4.879 4.527 0.241 0.000 0.300 120 F C 1.302 177.127 175.800 0.042 0.000 1.132 120 F CA -0.039 57.989 58.000 0.047 0.000 1.404 120 F CB 0.335 39.372 39.000 0.061 0.000 1.114 120 F HN 0.537 nan 8.300 nan 0.000 0.584 121 D N -0.453 120.056 120.400 0.183 0.000 2.256 121 D HA 0.080 4.862 4.640 0.236 0.000 0.246 121 D C 1.296 177.639 176.300 0.071 0.000 1.042 121 D CA -0.323 53.751 54.000 0.123 0.000 0.841 121 D CB 1.428 42.297 40.800 0.115 0.000 1.223 121 D HN -0.145 nan 8.370 nan 0.000 0.470 122 M N 2.367 122.003 119.600 0.060 0.000 2.113 122 M HA -0.241 4.381 4.480 0.236 0.000 0.255 122 M C 1.197 177.515 176.300 0.030 0.000 1.073 122 M CA 2.119 57.442 55.300 0.039 0.000 1.091 122 M CB -0.792 31.831 32.600 0.039 0.000 1.309 122 M HN 0.620 nan 8.290 nan 0.000 0.407 123 E N -1.501 118.719 120.200 0.034 0.000 2.476 123 E HA 0.399 4.891 4.350 0.236 0.000 0.199 123 E C 0.383 177.000 176.600 0.028 0.000 1.021 123 E CA -0.008 56.409 56.400 0.027 0.000 0.907 123 E CB 0.404 30.120 29.700 0.026 0.000 0.974 123 E HN 0.394 nan 8.360 nan 0.000 0.489 124 A N 1.052 123.894 122.820 0.036 0.000 2.539 124 A HA 0.516 4.978 4.320 0.236 0.000 0.272 124 A C -0.880 176.726 177.584 0.037 0.000 1.286 124 A CA -0.655 51.403 52.037 0.036 0.000 0.792 124 A CB 1.154 20.179 19.000 0.042 0.000 1.355 124 A HN -0.002 nan 8.150 nan 0.000 0.472 125 E N 0.221 120.443 120.200 0.037 0.000 3.167 125 E HA 0.359 4.850 4.350 0.236 0.000 0.212 125 E C -1.745 174.882 176.600 0.045 0.000 1.143 125 E CA -0.241 56.180 56.400 0.035 0.000 1.002 125 E CB 0.898 30.613 29.700 0.023 0.000 1.315 125 E HN 0.329 nan 8.360 nan 0.000 0.422 126 L N 1.627 122.888 121.223 0.063 0.000 2.322 126 L HA 0.290 4.771 4.340 0.236 0.000 0.279 126 L C 0.614 177.534 176.870 0.083 0.000 1.036 126 L CA -0.275 54.610 54.840 0.074 0.000 0.807 126 L CB 1.574 43.686 42.059 0.089 0.000 1.226 126 L HN 0.208 nan 8.230 nan 0.000 0.433 127 T N 0.938 115.532 114.554 0.067 0.000 2.882 127 T HA 0.324 4.816 4.350 0.236 0.000 0.287 127 T C -1.977 172.787 174.700 0.106 0.000 1.014 127 T CA -1.532 60.611 62.100 0.071 0.000 1.049 127 T CB 0.764 69.649 68.868 0.029 0.000 1.001 127 T HN 0.428 nan 8.240 nan 0.000 0.525 128 P HA -0.066 nan 4.420 nan 0.000 0.216 128 P C 1.590 178.918 177.300 0.047 0.000 1.150 128 P CA 0.978 64.176 63.100 0.164 0.000 0.843 128 P CB -0.085 31.754 31.700 0.232 0.000 0.787 129 L N -0.850 120.407 121.223 0.057 0.000 2.141 129 L HA -0.161 4.320 4.340 0.236 0.000 0.209 129 L C 2.318 179.170 176.870 -0.031 0.000 1.094 129 L CA 1.460 56.322 54.840 0.036 0.000 0.763 129 L CB -0.801 41.275 42.059 0.029 0.000 0.908 129 L HN 0.032 nan 8.230 nan 0.000 0.437 130 E N -0.664 119.517 120.200 -0.032 0.000 2.106 130 E HA -0.181 4.311 4.350 0.236 0.000 0.192 130 E C 2.358 178.951 176.600 -0.011 0.000 0.984 130 E CA 1.194 57.560 56.400 -0.056 0.000 0.806 130 E CB 0.001 29.716 29.700 0.025 0.000 0.750 130 E HN 0.242 nan 8.360 nan 0.000 0.458 131 S N -0.004 115.707 115.700 0.020 0.000 2.383 131 S HA -0.118 4.494 4.470 0.236 0.000 0.227 131 S C 1.991 176.580 174.600 -0.018 0.000 1.026 131 S CA 0.892 59.107 58.200 0.024 0.000 0.981 131 S CB -0.084 63.147 63.200 0.052 0.000 0.818 131 S HN 0.376 nan 8.310 nan 0.000 0.472 132 A N 1.332 124.127 122.820 -0.042 0.000 1.933 132 A HA -0.033 4.429 4.320 0.236 0.000 0.218 132 A C 1.991 179.563 177.584 -0.020 0.000 1.175 132 A CA 1.159 53.174 52.037 -0.038 0.000 0.628 132 A CB -0.679 18.318 19.000 -0.004 0.000 0.814 132 A HN 0.544 nan 8.150 nan 0.000 0.444 133 I N 0.306 120.851 120.570 -0.040 0.000 2.151 133 I HA -0.316 3.995 4.170 0.236 0.000 0.243 133 I C 2.072 178.187 176.117 -0.004 0.000 1.080 133 I CA 1.419 62.687 61.300 -0.053 0.000 1.339 133 I CB -0.496 37.410 38.000 -0.157 0.000 1.039 133 I HN 0.357 nan 8.210 nan 0.000 0.409 134 N N 0.464 119.173 118.700 0.016 0.000 2.188 134 N HA -0.112 4.770 4.740 0.236 0.000 0.184 134 N C 1.861 177.389 175.510 0.030 0.000 1.018 134 N CA 1.115 54.188 53.050 0.038 0.000 0.858 134 N CB -0.314 38.204 38.487 0.051 0.000 0.989 134 N HN 0.208 nan 8.380 nan 0.000 0.426 135 V N 1.222 121.146 119.914 0.017 0.000 2.626 135 V HA -0.118 4.144 4.120 0.236 0.000 0.252 135 V C 2.264 178.367 176.094 0.015 0.000 1.067 135 V CA 0.712 63.023 62.300 0.018 0.000 1.081 135 V CB -0.347 31.477 31.823 0.002 0.000 0.686 135 V HN 0.138 nan 8.190 nan 0.000 0.468 136 L N 0.009 121.238 121.223 0.009 0.000 2.046 136 L HA -0.097 4.384 4.340 0.236 0.000 0.208 136 L C 2.547 179.426 176.870 0.015 0.000 1.077 136 L CA 1.791 56.636 54.840 0.009 0.000 0.747 136 L CB -0.726 41.334 42.059 0.001 0.000 0.896 136 L HN 0.292 nan 8.230 nan 0.000 0.432 137 E N -0.968 119.246 120.200 0.024 0.000 2.077 137 E HA -0.239 4.253 4.350 0.236 0.000 0.193 137 E C 2.240 178.866 176.600 0.043 0.000 0.989 137 E CA 1.405 57.825 56.400 0.032 0.000 0.800 137 E CB -0.314 29.409 29.700 0.038 0.000 0.746 137 E HN 0.521 nan 8.360 nan 0.000 0.452 138 M N 0.062 119.690 119.600 0.048 0.000 2.086 138 M HA -0.131 4.491 4.480 0.236 0.000 0.261 138 M C 2.447 178.809 176.300 0.104 0.000 1.067 138 M CA 1.208 56.549 55.300 0.068 0.000 1.116 138 M CB -0.318 32.322 32.600 0.067 0.000 1.348 138 M HN 0.041 nan 8.290 nan 0.000 0.407 139 I N 0.290 120.904 120.570 0.073 0.000 2.127 139 I HA -0.375 3.937 4.170 0.236 0.000 0.241 139 I C 2.555 178.727 176.117 0.091 0.000 1.075 139 I CA 1.576 62.908 61.300 0.053 0.000 1.334 139 I CB -0.457 37.412 38.000 -0.218 0.000 1.040 139 I HN 0.301 nan 8.210 nan 0.000 0.405 140 K N 0.505 120.921 120.400 0.026 0.000 2.001 140 K HA -0.245 4.217 4.320 0.236 0.000 0.214 140 K C 2.066 178.716 176.600 0.084 0.000 1.050 140 K CA 2.472 58.781 56.287 0.037 0.000 0.934 140 K CB -0.362 32.155 32.500 0.028 0.000 0.718 140 K HN 0.201 nan 8.250 nan 0.000 0.443 141 T N 1.109 115.711 114.554 0.079 0.000 2.720 141 T HA -0.136 4.356 4.350 0.236 0.000 0.268 141 T C 1.311 176.063 174.700 0.086 0.000 1.037 141 T CA 1.958 64.101 62.100 0.071 0.000 1.144 141 T CB -0.162 68.741 68.868 0.057 0.000 0.864 141 T HN 0.468 nan 8.240 nan 0.000 0.444 142 E N -0.684 119.596 120.200 0.134 0.000 2.447 142 E HA 0.126 4.618 4.350 0.236 0.000 0.195 142 E C 0.906 177.543 176.600 0.062 0.000 1.028 142 E CA 0.230 56.690 56.400 0.099 0.000 0.876 142 E CB 0.125 29.882 29.700 0.095 0.000 0.885 142 E HN 0.442 nan 8.360 nan 0.000 0.500 143 F N 0.682 120.616 119.950 -0.026 0.000 2.695 143 F HA 0.083 4.756 4.527 0.243 0.000 0.303 143 F C 0.731 176.513 175.800 -0.030 0.000 1.091 143 F CA 0.231 58.210 58.000 -0.036 0.000 1.300 143 F CB 0.707 39.655 39.000 -0.086 0.000 1.071 143 F HN -0.214 nan 8.300 nan 0.000 0.578 144 T N 1.669 116.303 114.554 0.133 0.000 3.110 144 T HA -0.227 4.265 4.350 0.236 0.000 0.445 144 T C -0.267 174.478 174.700 0.074 0.000 0.772 144 T CA 0.080 62.227 62.100 0.077 0.000 2.271 144 T CB -1.448 67.446 68.868 0.043 0.000 1.657 144 T HN 0.155 nan 8.240 nan 0.000 0.594 145 L N 2.980 124.241 121.223 0.062 0.000 2.332 145 L HA 0.712 5.194 4.340 0.236 0.000 0.269 145 L C 1.419 178.312 176.870 0.039 0.000 1.016 145 L CA -0.882 53.979 54.840 0.035 0.000 0.809 145 L CB 1.760 43.799 42.059 -0.033 0.000 1.280 145 L HN 0.616 nan 8.230 nan 0.000 0.447 146 T N -3.114 111.467 114.554 0.045 0.000 2.849 146 T HA 0.082 4.573 4.350 0.236 0.000 0.284 146 T C 0.772 175.494 174.700 0.037 0.000 1.004 146 T CA -0.412 61.713 62.100 0.042 0.000 1.021 146 T CB 1.505 70.401 68.868 0.047 0.000 1.013 146 T HN 0.697 nan 8.240 nan 0.000 0.527 147 E N 1.120 121.338 120.200 0.029 0.000 2.204 147 E HA -0.026 4.465 4.350 0.236 0.000 0.194 147 E C 2.081 178.692 176.600 0.019 0.000 0.989 147 E CA 1.630 58.042 56.400 0.021 0.000 0.824 147 E CB -0.867 28.843 29.700 0.017 0.000 0.756 147 E HN 0.781 nan 8.360 nan 0.000 0.477 148 A N 0.235 123.071 122.820 0.027 0.000 1.855 148 A HA -0.100 4.362 4.320 0.236 0.000 0.215 148 A C 2.511 180.120 177.584 0.041 0.000 1.191 148 A CA 1.523 53.577 52.037 0.028 0.000 0.613 148 A CB -0.939 18.081 19.000 0.034 0.000 0.829 148 A HN 0.191 nan 8.150 nan 0.000 0.442 149 V N -0.289 119.671 119.914 0.076 0.000 2.568 149 V HA -0.216 4.046 4.120 0.236 0.000 0.253 149 V C 2.454 178.628 176.094 0.134 0.000 1.072 149 V CA 1.972 64.359 62.300 0.145 0.000 1.084 149 V CB -0.378 31.559 31.823 0.190 0.000 0.676 149 V HN 0.384 nan 8.190 nan 0.000 0.469 150 V N 0.488 120.434 119.914 0.054 0.000 2.374 150 V HA -0.130 4.132 4.120 0.236 0.000 0.241 150 V C 2.364 178.386 176.094 -0.120 0.000 1.034 150 V CA 1.538 63.825 62.300 -0.021 0.000 1.037 150 V CB -0.554 31.278 31.823 0.014 0.000 0.682 150 V HN 0.798 nan 8.190 nan 0.000 0.463 151 E N 1.025 121.187 120.200 -0.063 0.000 2.273 151 E HA -0.214 4.278 4.350 0.236 0.000 0.198 151 E C 1.889 178.431 176.600 -0.098 0.000 1.002 151 E CA 1.773 58.135 56.400 -0.064 0.000 0.828 151 E CB -0.546 29.136 29.700 -0.029 0.000 0.747 151 E HN 0.517 nan 8.360 nan 0.000 0.491 152 S N 0.361 115.984 115.700 -0.129 0.000 2.368 152 S HA -0.117 4.495 4.470 0.236 0.000 0.224 152 S C 2.047 176.515 174.600 -0.220 0.000 1.029 152 S CA 1.216 59.331 58.200 -0.142 0.000 0.988 152 S CB -0.149 62.977 63.200 -0.123 0.000 0.838 152 S HN 0.336 nan 8.310 nan 0.000 0.462 153 S N 0.967 116.418 115.700 -0.414 0.000 2.421 153 S HA 0.074 4.685 4.470 0.236 0.000 0.224 153 S C 1.820 176.292 174.600 -0.213 0.000 1.035 153 S CA 0.324 58.251 58.200 -0.454 0.000 0.953 153 S CB -0.162 62.413 63.200 -1.042 0.000 0.810 153 S HN 0.461 nan 8.310 nan 0.000 0.497 154 R N 1.618 122.007 120.500 -0.185 0.000 2.159 154 R HA -0.065 4.417 4.340 0.236 0.000 0.237 154 R C 1.980 178.238 176.300 -0.070 0.000 1.131 154 R CA 1.331 57.374 56.100 -0.096 0.000 0.982 154 R CB -0.075 30.183 30.300 -0.068 0.000 0.868 154 R HN 0.111 nan 8.270 nan 0.000 0.453 155 K N 0.226 120.584 120.400 -0.071 0.000 2.057 155 K HA -0.016 4.446 4.320 0.236 0.000 0.206 155 K C 1.908 178.479 176.600 -0.047 0.000 1.050 155 K CA 1.171 57.427 56.287 -0.051 0.000 0.935 155 K CB -0.019 32.455 32.500 -0.043 0.000 0.715 155 K HN 0.170 nan 8.250 nan 0.000 0.439 156 L N -0.221 120.992 121.223 -0.015 0.000 2.093 156 L HA -0.149 4.333 4.340 0.236 0.000 0.208 156 L C 2.083 178.942 176.870 -0.018 0.000 1.085 156 L CA 0.766 55.638 54.840 0.054 0.000 0.755 156 L CB -0.423 41.751 42.059 0.191 0.000 0.904 156 L HN -0.009 nan 8.230 nan 0.000 0.435 157 V N -0.068 119.874 119.914 0.046 0.000 2.427 157 V HA -0.242 4.019 4.120 0.236 0.000 0.248 157 V C 2.450 178.433 176.094 -0.185 0.000 1.051 157 V CA 1.601 63.892 62.300 -0.015 0.000 1.048 157 V CB -0.513 31.350 31.823 0.067 0.000 0.666 157 V HN 0.411 nan 8.190 nan 0.000 0.456 158 K N 0.004 120.306 120.400 -0.164 0.000 2.025 158 K HA -0.203 4.259 4.320 0.236 0.000 0.207 158 K C 2.265 178.738 176.600 -0.213 0.000 1.049 158 K CA 1.640 57.815 56.287 -0.186 0.000 0.933 158 K CB -0.198 32.233 32.500 -0.115 0.000 0.714 158 K HN 0.532 nan 8.250 nan 0.000 0.438 159 E N 0.911 120.981 120.200 -0.217 0.000 2.038 159 E HA -0.242 4.250 4.350 0.236 0.000 0.195 159 E C 1.972 178.277 176.600 -0.491 0.000 1.000 159 E CA 1.327 57.560 56.400 -0.279 0.000 0.803 159 E CB -0.085 29.494 29.700 -0.202 0.000 0.750 159 E HN 0.312 nan 8.360 nan 0.000 0.448 160 A N 1.173 123.630 122.820 -0.604 0.000 1.902 160 A HA -0.119 4.343 4.320 0.236 0.000 0.217 160 A C 2.407 179.717 177.584 -0.457 0.000 1.181 160 A CA 1.957 53.523 52.037 -0.785 0.000 0.623 160 A CB -0.808 17.518 19.000 -1.123 0.000 0.818 160 A HN 0.445 nan 8.150 nan 0.000 0.443 161 A N -0.596 122.031 122.820 -0.321 0.000 1.902 161 A HA -0.018 4.444 4.320 0.236 0.000 0.217 161 A C 2.248 179.716 177.584 -0.194 0.000 1.181 161 A CA 1.920 53.840 52.037 -0.195 0.000 0.623 161 A CB -0.900 17.996 19.000 -0.172 0.000 0.818 161 A HN 0.399 nan 8.150 nan 0.000 0.443 162 V N 0.403 120.185 119.914 -0.221 0.000 2.323 162 V HA -0.229 4.033 4.120 0.236 0.000 0.244 162 V C 2.438 178.394 176.094 -0.231 0.000 1.041 162 V CA 1.834 64.023 62.300 -0.185 0.000 1.025 162 V CB -0.684 31.043 31.823 -0.160 0.000 0.656 162 V HN 0.559 nan 8.190 nan 0.000 0.451 163 I N -0.259 120.101 120.570 -0.350 0.000 2.226 163 I HA -0.235 4.077 4.170 0.236 0.000 0.245 163 I C 2.434 178.385 176.117 -0.276 0.000 1.100 163 I CA 1.450 62.522 61.300 -0.381 0.000 1.374 163 I CB -0.453 37.108 38.000 -0.732 0.000 1.057 163 I HN 0.237 nan 8.210 nan 0.000 0.413 164 I N 0.731 121.146 120.570 -0.258 0.000 2.264 164 I HA -0.303 4.009 4.170 0.236 0.000 0.248 164 I C 2.744 178.760 176.117 -0.170 0.000 1.111 164 I CA 1.480 62.687 61.300 -0.155 0.000 1.382 164 I CB -1.083 36.842 38.000 -0.126 0.000 1.060 164 I HN 0.395 nan 8.210 nan 0.000 0.418 165 C N 0.529 119.719 119.300 -0.182 0.000 2.446 165 C HA -0.109 4.493 4.460 0.236 0.000 0.277 165 C C 2.827 177.637 174.990 -0.299 0.000 1.275 165 C CA 0.317 59.215 59.018 -0.199 0.000 1.727 165 C CB -0.773 26.870 27.740 -0.161 0.000 2.010 165 C HN 0.403 nan 8.230 nan 0.000 0.486 166 I N 0.583 120.985 120.570 -0.281 0.000 2.226 166 I HA -0.205 4.107 4.170 0.236 0.000 0.245 166 I C 2.402 178.331 176.117 -0.314 0.000 1.100 166 I CA 1.525 62.617 61.300 -0.346 0.000 1.374 166 I CB -0.398 37.510 38.000 -0.154 0.000 1.057 166 I HN 0.358 nan 8.210 nan 0.000 0.413 167 K N 0.349 120.637 120.400 -0.187 0.000 2.365 167 K HA -0.053 4.408 4.320 0.236 0.000 0.199 167 K C 1.212 177.727 176.600 -0.142 0.000 1.045 167 K CA 0.645 56.865 56.287 -0.112 0.000 0.962 167 K CB -0.021 32.451 32.500 -0.046 0.000 0.759 167 K HN 0.290 nan 8.250 nan 0.000 0.469 168 N N 0.475 119.049 118.700 -0.210 0.000 2.230 168 N HA 0.027 4.908 4.740 0.236 0.000 0.202 168 N C -0.359 174.995 175.510 -0.260 0.000 1.119 168 N CA 0.251 53.189 53.050 -0.187 0.000 0.851 168 N CB 0.771 39.164 38.487 -0.157 0.000 0.990 168 N HN -0.074 nan 8.380 nan 0.000 0.497 169 K N 0.261 120.369 120.400 -0.487 0.000 3.407 169 K HA -0.130 4.332 4.320 0.236 0.000 0.312 169 K C -0.565 175.604 176.600 -0.718 0.000 1.302 169 K CA 0.655 56.483 56.287 -0.765 0.000 0.931 169 K CB -0.971 31.450 32.500 -0.131 0.000 1.257 169 K HN 0.115 nan 8.250 nan 0.000 0.454 170 E N 0.309 120.192 120.200 -0.528 0.000 2.392 170 E HA 0.067 4.559 4.350 0.236 0.000 0.307 170 E C 0.592 177.047 176.600 -0.243 0.000 1.505 170 E CA 0.020 56.263 56.400 -0.261 0.000 1.716 170 E CB -0.499 29.103 29.700 -0.163 0.000 1.450 170 E HN 0.279 nan 8.360 nan 0.000 0.484 171 F N 0.881 120.817 119.950 -0.023 0.000 2.154 171 F HA -0.228 4.441 4.527 0.237 0.000 0.301 171 F C 2.205 177.991 175.800 -0.024 0.000 1.087 171 F CA 0.991 58.975 58.000 -0.026 0.000 1.274 171 F CB -0.130 38.856 39.000 -0.023 0.000 1.009 171 F HN 0.177 nan 8.300 nan 0.000 0.485 172 E N 0.663 120.958 120.200 0.158 0.000 2.038 172 E HA -0.260 4.232 4.350 0.236 0.000 0.195 172 E C 2.143 178.767 176.600 0.041 0.000 1.000 172 E CA 1.531 57.981 56.400 0.084 0.000 0.803 172 E CB -0.424 29.314 29.700 0.063 0.000 0.750 172 E HN 0.361 nan 8.360 nan 0.000 0.448 173 K N 0.460 120.868 120.400 0.013 0.000 2.155 173 K HA -0.025 4.437 4.320 0.236 0.000 0.203 173 K C 2.010 178.603 176.600 -0.012 0.000 1.052 173 K CA 0.966 57.251 56.287 -0.003 0.000 0.948 173 K CB -0.088 32.401 32.500 -0.019 0.000 0.728 173 K HN 0.088 nan 8.250 nan 0.000 0.448 174 A N 0.046 122.848 122.820 -0.030 0.000 1.908 174 A HA -0.194 4.267 4.320 0.236 0.000 0.218 174 A C 2.184 179.762 177.584 -0.009 0.000 1.181 174 A CA 2.186 54.198 52.037 -0.042 0.000 0.627 174 A CB -0.994 17.969 19.000 -0.062 0.000 0.818 174 A HN 0.380 nan 8.150 nan 0.000 0.445 175 S N -0.262 115.449 115.700 0.019 0.000 2.382 175 S HA -0.209 4.403 4.470 0.236 0.000 0.228 175 S C 2.112 176.718 174.600 0.010 0.000 1.027 175 S CA 1.977 60.188 58.200 0.019 0.000 0.991 175 S CB -0.316 62.904 63.200 0.033 0.000 0.823 175 S HN 0.719 nan 8.310 nan 0.000 0.469 176 K N 0.638 121.046 120.400 0.013 0.000 2.025 176 K HA 0.031 4.493 4.320 0.236 0.000 0.207 176 K C 2.008 178.623 176.600 0.024 0.000 1.049 176 K CA 1.697 57.991 56.287 0.012 0.000 0.933 176 K CB -0.442 32.066 32.500 0.014 0.000 0.714 176 K HN 0.427 nan 8.250 nan 0.000 0.438 177 I N 1.121 121.716 120.570 0.042 0.000 2.252 177 I HA -0.224 4.087 4.170 0.236 0.000 0.245 177 I C 2.336 178.508 176.117 0.091 0.000 1.102 177 I CA 0.604 61.968 61.300 0.107 0.000 1.385 177 I CB -0.328 37.709 38.000 0.062 0.000 1.064 177 I HN 0.257 nan 8.210 nan 0.000 0.414 178 L N 1.220 122.459 121.223 0.027 0.000 2.013 178 L HA -0.257 4.224 4.340 0.236 0.000 0.212 178 L C 2.303 179.180 176.870 0.010 0.000 1.073 178 L CA 2.019 56.864 54.840 0.008 0.000 0.753 178 L CB -0.733 41.316 42.059 -0.015 0.000 0.890 178 L HN 0.074 nan 8.230 nan 0.000 0.432 179 K N -0.567 119.832 120.400 -0.000 0.000 2.097 179 K HA -0.187 4.275 4.320 0.236 0.000 0.205 179 K C 2.167 178.743 176.600 -0.039 0.000 1.050 179 K CA 1.631 57.908 56.287 -0.016 0.000 0.938 179 K CB -0.136 32.354 32.500 -0.018 0.000 0.718 179 K HN 0.359 nan 8.250 nan 0.000 0.442 180 K N -0.360 120.002 120.400 -0.064 0.000 2.228 180 K HA -0.080 4.381 4.320 0.236 0.000 0.202 180 K C 1.540 177.967 176.600 -0.289 0.000 1.051 180 K CA 1.155 57.334 56.287 -0.181 0.000 0.960 180 K CB 0.218 32.573 32.500 -0.242 0.000 0.743 180 K HN 0.210 nan 8.250 nan 0.000 0.458 181 H N -1.157 117.899 119.070 -0.024 0.000 2.481 181 H HA 0.171 4.869 4.556 0.237 0.000 0.291 181 H C 1.772 177.082 175.328 -0.031 0.000 1.009 181 H CA 0.750 56.782 56.048 -0.026 0.000 1.282 181 H CB 0.294 30.037 29.762 -0.032 0.000 1.457 181 H HN 0.154 nan 8.280 nan 0.000 0.525 182 M N 0.827 120.480 119.600 0.089 0.000 2.240 182 M HA -0.087 4.535 4.480 0.236 0.000 0.257 182 M C 2.169 178.473 176.300 0.007 0.000 1.107 182 M CA 1.037 56.355 55.300 0.030 0.000 1.169 182 M CB 0.028 32.630 32.600 0.003 0.000 1.307 182 M HN 0.091 nan 8.290 nan 0.000 0.447 183 S N 0.940 116.639 115.700 -0.002 0.000 2.498 183 S HA -0.191 4.421 4.470 0.236 0.000 0.274 183 S C 0.694 175.289 174.600 -0.009 0.000 0.980 183 S CA 0.913 59.108 58.200 -0.010 0.000 0.964 183 S CB -1.186 62.005 63.200 -0.014 0.000 0.728 183 S HN 0.412 nan 8.310 nan 0.000 0.521 184 K N 1.261 121.657 120.400 -0.006 0.000 2.774 184 K HA 0.162 4.624 4.320 0.236 0.000 0.297 184 K C 0.108 176.704 176.600 -0.005 0.000 1.044 184 K CA 0.137 56.421 56.287 -0.005 0.000 1.011 184 K CB 0.014 32.513 32.500 -0.002 0.000 1.214 184 K HN 0.185 nan 8.250 nan 0.000 0.477 185 D N -0.277 120.121 120.400 -0.004 0.000 2.712 185 D HA 0.157 4.939 4.640 0.236 0.000 0.300 185 D C -2.085 174.213 176.300 -0.003 0.000 1.521 185 D CA -0.606 53.391 54.000 -0.004 0.000 0.790 185 D CB 0.740 41.538 40.800 -0.004 0.000 1.155 185 D HN 0.144 nan 8.370 nan 0.000 0.456 186 P HA -0.092 nan 4.420 nan 0.000 0.203 186 P C 1.062 178.361 177.300 -0.002 0.000 0.968 186 P CA 1.434 64.533 63.100 -0.002 0.000 0.904 186 P CB 0.243 31.942 31.700 -0.002 0.000 0.646 187 T N -2.223 112.330 114.554 -0.002 0.000 3.331 187 T HA 0.097 4.588 4.350 0.236 0.000 0.282 187 T C 1.152 175.850 174.700 -0.003 0.000 1.010 187 T CA 0.113 62.212 62.100 -0.001 0.000 0.928 187 T CB -1.020 67.849 68.868 0.002 0.000 1.154 187 T HN 0.046 nan 8.240 nan 0.000 0.516 188 T N 0.936 115.487 114.554 -0.006 0.000 2.904 188 T HA -0.107 4.385 4.350 0.236 0.000 0.267 188 T C 1.836 176.529 174.700 -0.011 0.000 1.059 188 T CA 1.510 63.603 62.100 -0.012 0.000 1.137 188 T CB -0.173 68.686 68.868 -0.014 0.000 0.879 188 T HN 0.556 nan 8.240 nan 0.000 0.467 189 Q N 0.329 120.124 119.800 -0.008 0.000 2.305 189 Q HA -0.327 4.154 4.340 0.236 0.000 0.219 189 Q C 1.959 177.955 176.000 -0.007 0.000 1.024 189 Q CA 2.473 58.272 55.803 -0.007 0.000 0.958 189 Q CB -0.294 28.443 28.738 -0.003 0.000 1.005 189 Q HN 0.672 nan 8.270 nan 0.000 0.418 190 K N -0.520 119.877 120.400 -0.005 0.000 2.425 190 K HA 0.058 4.520 4.320 0.236 0.000 0.201 190 K C 1.635 178.228 176.600 -0.011 0.000 1.128 190 K CA 0.067 56.352 56.287 -0.004 0.000 1.000 190 K CB 0.152 32.655 32.500 0.006 0.000 0.961 190 K HN 0.101 nan 8.250 nan 0.000 0.555 191 L N 1.753 122.967 121.223 -0.015 0.000 2.072 191 L HA 0.111 4.593 4.340 0.236 0.000 0.205 191 L C 2.409 179.251 176.870 -0.047 0.000 1.079 191 L CA 1.505 56.328 54.840 -0.028 0.000 0.752 191 L CB -0.384 41.660 42.059 -0.024 0.000 0.906 191 L HN 0.260 nan 8.230 nan 0.000 0.436 192 R N -0.662 119.816 120.500 -0.038 0.000 2.148 192 R HA -0.178 4.304 4.340 0.236 0.000 0.227 192 R C 1.874 178.149 176.300 -0.042 0.000 1.103 192 R CA 1.731 57.807 56.100 -0.040 0.000 0.983 192 R CB -0.298 29.985 30.300 -0.027 0.000 0.874 192 R HN 0.487 nan 8.270 nan 0.000 0.451 193 N N 0.134 118.813 118.700 -0.036 0.000 2.290 193 N HA -0.088 4.793 4.740 0.236 0.000 0.179 193 N C 0.970 176.447 175.510 -0.054 0.000 1.016 193 N CA 1.245 54.274 53.050 -0.034 0.000 0.871 193 N CB 0.142 38.618 38.487 -0.019 0.000 0.987 193 N HN 0.178 nan 8.380 nan 0.000 0.431 194 D N 0.279 120.635 120.400 -0.073 0.000 2.144 194 D HA -0.089 4.693 4.640 0.236 0.000 0.200 194 D C 1.852 178.028 176.300 -0.207 0.000 0.978 194 D CA 0.615 54.527 54.000 -0.147 0.000 0.833 194 D CB -0.208 40.493 40.800 -0.165 0.000 0.961 194 D HN 0.292 nan 8.370 nan 0.000 0.470 195 L N 0.080 121.214 121.223 -0.148 0.000 2.083 195 L HA -0.151 4.330 4.340 0.236 0.000 0.209 195 L C 2.405 179.226 176.870 -0.083 0.000 1.083 195 L CA 0.590 55.354 54.840 -0.128 0.000 0.752 195 L CB -0.272 41.727 42.059 -0.101 0.000 0.899 195 L HN 0.054 nan 8.230 nan 0.000 0.433 196 L N -0.458 120.727 121.223 -0.063 0.000 2.027 196 L HA -0.183 4.298 4.340 0.236 0.000 0.206 196 L C 2.385 179.232 176.870 -0.038 0.000 1.074 196 L CA 1.118 55.936 54.840 -0.037 0.000 0.745 196 L CB -0.610 41.431 42.059 -0.030 0.000 0.898 196 L HN 0.296 nan 8.230 nan 0.000 0.433 197 N N 0.226 118.894 118.700 -0.053 0.000 2.104 197 N HA -0.173 4.708 4.740 0.236 0.000 0.190 197 N C 1.912 177.394 175.510 -0.046 0.000 1.024 197 N CA 1.470 54.494 53.050 -0.043 0.000 0.853 197 N CB -0.330 38.134 38.487 -0.038 0.000 1.008 197 N HN 0.327 nan 8.380 nan 0.000 0.424 198 I N 0.982 121.498 120.570 -0.090 0.000 2.226 198 I HA -0.218 4.093 4.170 0.236 0.000 0.245 198 I C 2.022 178.154 176.117 0.024 0.000 1.100 198 I CA 0.867 62.131 61.300 -0.059 0.000 1.374 198 I CB -0.162 37.757 38.000 -0.135 0.000 1.057 198 I HN 0.057 nan 8.210 nan 0.000 0.413 199 I N 0.316 120.906 120.570 0.034 0.000 2.110 199 I HA -0.278 4.034 4.170 0.236 0.000 0.236 199 I C 2.737 178.839 176.117 -0.026 0.000 1.068 199 I CA 1.313 62.678 61.300 0.108 0.000 1.333 199 I CB -0.558 37.501 38.000 0.099 0.000 1.054 199 I HN 0.134 nan 8.210 nan 0.000 0.402 200 R N 1.003 121.480 120.500 -0.040 0.000 2.133 200 R HA -0.242 4.240 4.340 0.236 0.000 0.245 200 R C 1.867 178.098 176.300 -0.116 0.000 1.137 200 R CA 2.038 58.093 56.100 -0.074 0.000 0.947 200 R CB -0.528 29.744 30.300 -0.046 0.000 0.865 200 R HN 0.533 nan 8.270 nan 0.000 0.437 201 E N 0.532 120.682 120.200 -0.084 0.000 2.502 201 E HA -0.022 4.469 4.350 0.236 0.000 0.194 201 E C -0.159 176.368 176.600 -0.121 0.000 1.062 201 E CA -0.137 56.214 56.400 -0.081 0.000 0.867 201 E CB 0.340 30.026 29.700 -0.023 0.000 0.888 201 E HN 0.008 nan 8.360 nan 0.000 0.510 202 K N 1.074 121.350 120.400 -0.207 0.000 3.035 202 K HA -0.194 4.267 4.320 0.236 0.000 0.262 202 K C -0.582 176.032 176.600 0.024 0.000 1.024 202 K CA 0.368 56.491 56.287 -0.273 0.000 0.748 202 K CB -2.335 29.862 32.500 -0.505 0.000 1.247 202 K HN 0.146 nan 8.250 nan 0.000 0.482 203 N N 1.371 120.110 118.700 0.065 0.000 2.439 203 N HA 0.087 4.969 4.740 0.236 0.000 0.243 203 N C 0.759 176.355 175.510 0.144 0.000 1.088 203 N CA -0.154 52.955 53.050 0.099 0.000 0.940 203 N CB 0.302 38.854 38.487 0.107 0.000 1.180 203 N HN 0.156 nan 8.380 nan 0.000 0.505 204 L N 1.754 123.061 121.223 0.139 0.000 2.567 204 L HA 0.172 4.654 4.340 0.236 0.000 0.225 204 L C 1.548 178.484 176.870 0.111 0.000 1.119 204 L CA 0.334 55.251 54.840 0.128 0.000 0.871 204 L CB -0.391 41.739 42.059 0.117 0.000 1.036 204 L HN 0.509 nan 8.230 nan 0.000 0.459 205 A N -1.865 121.018 122.820 0.104 0.000 2.251 205 A HA -0.070 4.391 4.320 0.236 0.000 0.209 205 A C 0.979 178.611 177.584 0.081 0.000 1.187 205 A CA -0.016 52.067 52.037 0.076 0.000 0.823 205 A CB -0.564 18.465 19.000 0.048 0.000 0.846 205 A HN 0.306 nan 8.150 nan 0.000 0.486 206 H N 0.638 119.729 119.070 0.036 0.000 2.886 206 H HA 0.086 4.784 4.556 0.236 0.000 0.329 206 H C -1.726 173.624 175.328 0.035 0.000 1.044 206 H CA -1.296 54.770 56.048 0.031 0.000 1.456 206 H CB 1.139 30.918 29.762 0.029 0.000 1.464 206 H HN 0.024 nan 8.280 nan 0.000 0.573 207 P HA -0.226 nan 4.420 nan 0.000 0.218 207 P C 1.747 179.152 177.300 0.174 0.000 1.152 207 P CA 0.993 64.118 63.100 0.043 0.000 0.857 207 P CB 0.314 31.983 31.700 -0.053 0.000 0.787 208 V N -0.456 119.668 119.914 0.350 0.000 2.287 208 V HA -0.243 4.018 4.120 0.236 0.000 0.248 208 V C 2.286 178.479 176.094 0.164 0.000 1.053 208 V CA 1.770 64.203 62.300 0.221 0.000 1.027 208 V CB -1.017 30.888 31.823 0.136 0.000 0.646 208 V HN 0.037 nan 8.190 nan 0.000 0.447 209 I N -0.687 119.976 120.570 0.155 0.000 2.233 209 I HA -0.170 4.141 4.170 0.236 0.000 0.243 209 I C 2.471 178.683 176.117 0.159 0.000 1.093 209 I CA 1.383 62.754 61.300 0.119 0.000 1.380 209 I CB -1.422 36.631 38.000 0.089 0.000 1.067 209 I HN 0.330 nan 8.210 nan 0.000 0.413 210 Q N 1.486 121.369 119.800 0.138 0.000 2.112 210 Q HA -0.180 4.302 4.340 0.236 0.000 0.206 210 Q C 1.515 177.580 176.000 0.109 0.000 0.987 210 Q CA 1.896 57.763 55.803 0.107 0.000 0.858 210 Q CB -0.358 28.425 28.738 0.076 0.000 0.905 210 Q HN 0.567 nan 8.270 nan 0.000 0.420 211 N N -1.117 117.657 118.700 0.123 0.000 2.314 211 N HA 0.098 4.979 4.740 0.236 0.000 0.200 211 N C -0.958 174.635 175.510 0.139 0.000 1.135 211 N CA -0.404 52.709 53.050 0.104 0.000 0.835 211 N CB 0.228 38.765 38.487 0.083 0.000 0.989 211 N HN 0.082 nan 8.380 nan 0.000 0.478 212 F N 1.475 121.448 119.950 0.038 0.000 2.410 212 F HA 0.355 5.021 4.527 0.232 0.000 0.349 212 F C -0.019 175.817 175.800 0.059 0.000 1.117 212 F CA -0.906 57.116 58.000 0.037 0.000 1.104 212 F CB 1.103 40.114 39.000 0.019 0.000 1.122 212 F HN -0.274 nan 8.300 nan 0.000 0.483 213 S N 6.002 121.294 115.700 -0.679 0.000 2.474 213 S HA 0.201 4.812 4.470 0.236 0.000 0.321 213 S C 0.520 174.740 174.600 -0.633 0.000 1.080 213 S CA -0.524 57.414 58.200 -0.436 0.000 1.106 213 S CB 0.368 63.438 63.200 -0.217 0.000 0.984 213 S HN 0.778 nan 8.310 nan 0.000 0.464 214 Y N 4.138 124.207 120.300 -0.385 0.000 2.181 214 Y HA -0.102 4.594 4.550 0.242 0.000 0.288 214 Y C 2.199 178.073 175.900 -0.044 0.000 1.146 214 Y CA 2.484 60.516 58.100 -0.112 0.000 1.164 214 Y CB -0.098 38.404 38.460 0.070 0.000 0.982 214 Y HN 0.858 nan 8.280 nan 0.000 0.515 215 E N -0.735 119.458 120.200 -0.012 0.000 2.118 215 E HA -0.169 4.323 4.350 0.236 0.000 0.195 215 E C 2.032 178.567 176.600 -0.108 0.000 0.992 215 E CA 2.206 58.581 56.400 -0.041 0.000 0.804 215 E CB -0.551 29.158 29.700 0.015 0.000 0.741 215 E HN 0.372 nan 8.360 nan 0.000 0.458 216 T N 0.052 114.521 114.554 -0.143 0.000 2.812 216 T HA -0.082 4.409 4.350 0.236 0.000 0.264 216 T C 1.348 175.966 174.700 -0.137 0.000 1.042 216 T CA 1.184 63.204 62.100 -0.132 0.000 1.140 216 T CB -0.531 68.251 68.868 -0.144 0.000 0.870 216 T HN 0.352 nan 8.240 nan 0.000 0.445 217 F N 1.928 121.663 119.950 -0.359 0.000 2.102 217 F HA -0.096 4.573 4.527 0.236 0.000 0.298 217 F C 2.390 178.045 175.800 -0.240 0.000 1.105 217 F CA 1.355 59.178 58.000 -0.295 0.000 1.239 217 F CB -0.684 38.107 39.000 -0.348 0.000 0.991 217 F HN 0.111 nan 8.300 nan 0.000 0.474 218 Q N -0.104 119.295 119.800 -0.669 0.000 2.014 218 Q HA -0.268 4.214 4.340 0.236 0.000 0.207 218 Q C 2.295 178.177 176.000 -0.197 0.000 0.993 218 Q CA 2.137 57.606 55.803 -0.556 0.000 0.850 218 Q CB -0.353 28.190 28.738 -0.325 0.000 0.916 218 Q HN 0.467 nan 8.270 nan 0.000 0.417 219 Q N 0.459 120.210 119.800 -0.082 0.000 2.181 219 Q HA -0.145 4.337 4.340 0.236 0.000 0.205 219 Q C 1.814 177.777 176.000 -0.062 0.000 0.980 219 Q CA 1.256 57.063 55.803 0.008 0.000 0.862 219 Q CB -0.100 28.634 28.738 -0.006 0.000 0.905 219 Q HN 0.342 nan 8.270 nan 0.000 0.429 220 K N -0.239 120.083 120.400 -0.130 0.000 2.001 220 K HA -0.022 4.439 4.320 0.236 0.000 0.208 220 K C 2.036 178.572 176.600 -0.106 0.000 1.048 220 K CA 0.889 57.119 56.287 -0.095 0.000 0.932 220 K CB -0.063 32.391 32.500 -0.077 0.000 0.715 220 K HN 0.142 nan 8.250 nan 0.000 0.437 221 M N 0.758 120.197 119.600 -0.267 0.000 2.267 221 M HA -0.140 4.482 4.480 0.236 0.000 0.263 221 M C 2.190 178.399 176.300 -0.151 0.000 1.063 221 M CA 1.104 56.264 55.300 -0.233 0.000 1.090 221 M CB -0.812 31.480 32.600 -0.514 0.000 1.392 221 M HN 0.149 nan 8.290 nan 0.000 0.422 222 L N 0.191 121.293 121.223 -0.202 0.000 2.095 222 L HA -0.056 4.426 4.340 0.236 0.000 0.204 222 L C 2.456 179.247 176.870 -0.131 0.000 1.080 222 L CA 1.592 56.278 54.840 -0.256 0.000 0.759 222 L CB -0.492 41.422 42.059 -0.242 0.000 0.914 222 L HN 0.134 nan 8.230 nan 0.000 0.439 223 R N -1.035 119.426 120.500 -0.064 0.000 2.094 223 R HA -0.238 4.243 4.340 0.236 0.000 0.239 223 R C 2.287 178.572 176.300 -0.026 0.000 1.137 223 R CA 2.145 58.221 56.100 -0.040 0.000 0.943 223 R CB -1.049 29.244 30.300 -0.011 0.000 0.850 223 R HN 0.412 nan 8.270 nan 0.000 0.433 224 F N 1.763 121.658 119.950 -0.092 0.000 2.046 224 F HA -0.189 4.395 4.527 0.096 0.000 0.297 224 F C 2.056 177.849 175.800 -0.011 0.000 1.123 224 F CA 1.521 59.493 58.000 -0.047 0.000 1.199 224 F CB -0.458 38.522 39.000 -0.034 0.000 0.972 224 F HN -0.103 nan 8.300 nan 0.000 0.474 225 L N 0.070 121.176 121.223 -0.194 0.000 2.042 225 L HA -0.227 4.254 4.340 0.236 0.000 0.210 225 L C 2.546 179.281 176.870 -0.225 0.000 1.076 225 L CA 1.872 56.540 54.840 -0.287 0.000 0.749 225 L CB -0.839 41.135 42.059 -0.142 0.000 0.893 225 L HN 0.250 nan 8.230 nan 0.000 0.432 226 E N -0.042 120.055 120.200 -0.171 0.000 2.077 226 E HA -0.231 4.261 4.350 0.236 0.000 0.193 226 E C 2.270 178.789 176.600 -0.134 0.000 0.989 226 E CA 1.521 57.851 56.400 -0.116 0.000 0.800 226 E CB 0.017 29.643 29.700 -0.124 0.000 0.746 226 E HN 0.507 nan 8.360 nan 0.000 0.452 227 S N -0.270 115.287 115.700 -0.239 0.000 2.440 227 S HA -0.206 4.406 4.470 0.236 0.000 0.240 227 S C 1.157 175.497 174.600 -0.433 0.000 1.014 227 S CA 1.385 59.384 58.200 -0.336 0.000 0.980 227 S CB -0.470 62.469 63.200 -0.434 0.000 0.775 227 S HN 0.379 nan 8.310 nan 0.000 0.499 228 H N 0.175 119.133 119.070 -0.187 0.000 2.505 228 H HA 0.534 5.169 4.556 0.131 0.000 0.289 228 H C -0.120 175.296 175.328 0.145 0.000 1.052 228 H CA -0.284 55.727 56.048 -0.062 0.000 1.156 228 H CB 0.090 29.723 29.762 -0.215 0.000 1.507 228 H HN 0.314 nan 8.280 nan 0.000 0.548 229 L N 0.314 121.631 121.223 0.158 0.000 2.330 229 L HA 0.280 4.761 4.340 0.236 0.000 0.271 229 L C -0.025 176.915 176.870 0.117 0.000 1.013 229 L CA -1.143 53.818 54.840 0.201 0.000 0.816 229 L CB 1.544 43.740 42.059 0.229 0.000 1.287 229 L HN 0.119 nan 8.230 nan 0.000 0.435 230 D N 0.252 120.719 120.400 0.113 0.000 2.363 230 D HA -0.034 4.747 4.640 0.236 0.000 0.240 230 D C 0.525 176.872 176.300 0.079 0.000 1.236 230 D CA -0.024 54.022 54.000 0.077 0.000 0.927 230 D CB 0.880 41.719 40.800 0.065 0.000 1.150 230 D HN 0.473 nan 8.370 nan 0.000 0.458 231 D N -0.138 120.296 120.400 0.057 0.000 2.277 231 D HA -0.013 4.768 4.640 0.236 0.000 0.208 231 D C -0.001 176.342 176.300 0.072 0.000 0.962 231 D CA 0.194 54.226 54.000 0.054 0.000 0.865 231 D CB -0.009 40.810 40.800 0.033 0.000 0.939 231 D HN 0.439 nan 8.370 nan 0.000 0.510 232 A N 1.617 124.480 122.820 0.071 0.000 2.600 232 A HA -0.159 4.302 4.320 0.236 0.000 0.253 232 A C 0.578 178.207 177.584 0.074 0.000 0.997 232 A CA 0.564 52.642 52.037 0.067 0.000 0.820 232 A CB -0.254 18.786 19.000 0.066 0.000 0.888 232 A HN 0.220 nan 8.150 nan 0.000 0.508 233 E N 2.872 123.088 120.200 0.026 0.000 2.373 233 E HA 0.264 4.755 4.350 0.236 0.000 0.267 233 E C -2.169 174.393 176.600 -0.063 0.000 1.032 233 E CA -1.597 54.769 56.400 -0.057 0.000 0.889 233 E CB 0.444 30.104 29.700 -0.066 0.000 0.984 233 E HN 0.464 nan 8.360 nan 0.000 0.425 234 P HA -0.025 nan 4.420 nan 0.000 0.275 234 P C -0.200 177.088 177.300 -0.020 0.000 1.228 234 P CA -0.010 63.078 63.100 -0.019 0.000 0.786 234 P CB 0.350 32.053 31.700 0.006 0.000 0.927 235 Y N 2.773 122.967 120.300 -0.177 0.000 2.114 235 Y HA -0.229 4.462 4.550 0.235 0.000 0.282 235 Y C 1.692 177.393 175.900 -0.332 0.000 1.165 235 Y CA 1.847 59.744 58.100 -0.338 0.000 1.148 235 Y CB -0.961 37.096 38.460 -0.671 0.000 0.972 235 Y HN 0.164 nan 8.280 nan 0.000 0.504 236 L N -0.427 120.558 121.223 -0.398 0.000 2.079 236 L HA -0.211 4.271 4.340 0.236 0.000 0.210 236 L C 2.386 179.026 176.870 -0.384 0.000 1.081 236 L CA 1.514 56.058 54.840 -0.493 0.000 0.752 236 L CB -1.427 40.370 42.059 -0.436 0.000 0.896 236 L HN 0.414 nan 8.230 nan 0.000 0.433 237 L N -1.566 119.581 121.223 -0.125 0.000 2.109 237 L HA -0.116 4.365 4.340 0.236 0.000 0.207 237 L C 2.314 179.092 176.870 -0.153 0.000 1.086 237 L CA 1.763 56.573 54.840 -0.049 0.000 0.760 237 L CB -0.866 41.179 42.059 -0.022 0.000 0.910 237 L HN 0.212 nan 8.230 nan 0.000 0.437 238 T N -0.300 114.131 114.554 -0.204 0.000 2.708 238 T HA -0.168 4.324 4.350 0.236 0.000 0.266 238 T C 1.921 176.475 174.700 -0.242 0.000 1.037 238 T CA 1.850 63.837 62.100 -0.187 0.000 1.146 238 T CB -0.146 68.632 68.868 -0.150 0.000 0.865 238 T HN 0.204 nan 8.240 nan 0.000 0.435 239 M N 1.085 120.438 119.600 -0.412 0.000 2.159 239 M HA 0.083 4.704 4.480 0.236 0.000 0.263 239 M C 2.739 178.883 176.300 -0.260 0.000 1.063 239 M CA 1.080 56.145 55.300 -0.393 0.000 1.110 239 M CB -1.448 30.787 32.600 -0.609 0.000 1.374 239 M HN 0.290 nan 8.290 nan 0.000 0.411 240 A N 0.012 122.683 122.820 -0.250 0.000 2.067 240 A HA -0.141 4.321 4.320 0.236 0.000 0.219 240 A C 2.265 179.781 177.584 -0.114 0.000 1.158 240 A CA 1.371 53.303 52.037 -0.174 0.000 0.661 240 A CB -0.460 18.441 19.000 -0.166 0.000 0.801 240 A HN 0.480 nan 8.150 nan 0.000 0.452 241 K N -0.510 119.823 120.400 -0.111 0.000 2.186 241 K HA 0.026 4.488 4.320 0.236 0.000 0.202 241 K C 1.825 178.383 176.600 -0.070 0.000 1.052 241 K CA 0.980 57.222 56.287 -0.075 0.000 0.965 241 K CB -0.008 32.452 32.500 -0.066 0.000 0.746 241 K HN 0.358 nan 8.250 nan 0.000 0.457 242 K N 0.416 120.763 120.400 -0.089 0.000 2.217 242 K HA -0.003 4.459 4.320 0.236 0.000 0.202 242 K C 2.029 178.589 176.600 -0.067 0.000 1.051 242 K CA 0.877 57.120 56.287 -0.073 0.000 0.952 242 K CB 0.085 32.535 32.500 -0.083 0.000 0.736 242 K HN 0.081 nan 8.250 nan 0.000 0.453 243 A N 1.098 123.870 122.820 -0.080 0.000 1.873 243 A HA -0.082 4.380 4.320 0.236 0.000 0.215 243 A C 1.717 179.271 177.584 -0.050 0.000 1.186 243 A CA 0.984 52.980 52.037 -0.068 0.000 0.616 243 A CB -0.286 18.664 19.000 -0.083 0.000 0.823 243 A HN 0.134 nan 8.150 nan 0.000 0.442 244 L N 0.001 121.195 121.223 -0.048 0.000 2.645 244 L HA 0.065 4.547 4.340 0.236 0.000 0.235 244 L C 0.209 177.062 176.870 -0.028 0.000 1.150 244 L CA 0.688 55.508 54.840 -0.034 0.000 0.911 244 L CB -1.280 40.761 42.059 -0.030 0.000 1.077 244 L HN 0.465 nan 8.230 nan 0.000 0.438 245 K N 0.000 120.382 120.400 -0.031 0.000 2.780 245 K HA 0.000 4.462 4.320 0.236 0.000 0.191 245 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 245 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543