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 3bu8_1_A 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 LKSE 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 3.958 3.960 -0.004 0.000 0.244 44 G C 0.000 174.883 174.900 -0.027 0.000 0.946 44 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 45 E N 1.310 121.496 120.200 -0.023 0.000 2.527 45 E HA 0.397 4.745 4.350 -0.004 0.000 0.204 45 E C 1.457 178.037 176.600 -0.033 0.000 1.132 45 E CA 0.673 57.058 56.400 -0.026 0.000 0.905 45 E CB 0.221 29.911 29.700 -0.017 0.000 0.875 45 E HN 0.479 nan 8.360 nan 0.000 0.548 46 A N 0.300 123.099 122.820 -0.035 0.000 2.535 46 A HA 0.228 4.546 4.320 -0.004 0.000 0.273 46 A C 1.516 179.071 177.584 -0.049 0.000 1.267 46 A CA -0.327 51.687 52.037 -0.038 0.000 0.940 46 A CB 0.331 19.313 19.000 -0.029 0.000 1.101 46 A HN 0.011 nan 8.150 nan 0.000 0.521 47 R N -0.815 119.649 120.500 -0.060 0.000 2.517 47 R HA 0.323 4.661 4.340 -0.004 0.000 0.265 47 R C 0.824 177.062 176.300 -0.104 0.000 0.921 47 R CA 0.207 56.263 56.100 -0.074 0.000 1.054 47 R CB 0.120 30.383 30.300 -0.062 0.000 1.340 47 R HN 0.512 nan 8.270 nan 0.000 0.551 48 L N 0.439 121.605 121.223 -0.096 0.000 2.179 48 L HA 0.038 4.375 4.340 -0.004 0.000 0.208 48 L C 2.361 179.144 176.870 -0.145 0.000 1.096 48 L CA 1.057 55.823 54.840 -0.122 0.000 0.779 48 L CB -0.199 41.813 42.059 -0.078 0.000 0.922 48 L HN 0.187 nan 8.230 nan 0.000 0.443 49 E N 0.463 120.602 120.200 -0.101 0.000 2.047 49 E HA -0.236 4.112 4.350 -0.004 0.000 0.191 49 E C 1.940 178.470 176.600 -0.117 0.000 0.987 49 E CA 1.188 57.534 56.400 -0.089 0.000 0.799 49 E CB 0.133 29.801 29.700 -0.053 0.000 0.752 49 E HN 0.480 nan 8.360 nan 0.000 0.449 50 E N 0.055 120.185 120.200 -0.117 0.000 2.097 50 E HA -0.228 4.119 4.350 -0.004 0.000 0.196 50 E C 1.970 178.450 176.600 -0.200 0.000 1.000 50 E CA 1.021 57.347 56.400 -0.124 0.000 0.804 50 E CB -0.119 29.518 29.700 -0.105 0.000 0.740 50 E HN 0.275 nan 8.360 nan 0.000 0.454 51 A N 0.698 123.345 122.820 -0.288 0.000 1.898 51 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 51 A C 2.470 179.592 177.584 -0.770 0.000 1.181 51 A CA 1.146 52.874 52.037 -0.516 0.000 0.620 51 A CB -0.504 18.161 19.000 -0.558 0.000 0.819 51 A HN 0.121 nan 8.150 nan 0.000 0.442 52 V N 0.936 120.523 119.914 -0.544 0.000 2.453 52 V HA -0.208 3.909 4.120 -0.004 0.000 0.247 52 V C 2.187 178.215 176.094 -0.110 0.000 1.048 52 V CA 1.917 64.002 62.300 -0.359 0.000 1.049 52 V CB -0.988 30.754 31.823 -0.135 0.000 0.672 52 V HN 0.520 nan 8.190 nan 0.000 0.457 53 N N 0.336 118.981 118.700 -0.092 0.000 2.205 53 N HA -0.144 4.593 4.740 -0.004 0.000 0.186 53 N C 1.965 177.498 175.510 0.038 0.000 1.015 53 N CA 1.285 54.337 53.050 0.003 0.000 0.862 53 N CB -0.317 38.161 38.487 -0.014 0.000 0.986 53 N HN 0.471 nan 8.380 nan 0.000 0.429 54 R N -0.506 119.970 120.500 -0.040 0.000 2.066 54 R HA -0.075 4.262 4.340 -0.004 0.000 0.232 54 R C 1.981 178.405 176.300 0.206 0.000 1.131 54 R CA 0.999 57.117 56.100 0.030 0.000 0.955 54 R CB -0.195 30.075 30.300 -0.050 0.000 0.851 54 R HN 0.305 nan 8.270 nan 0.000 0.432 55 W N 0.403 121.756 121.300 0.087 0.000 2.335 55 W HA -0.134 4.524 4.660 -0.004 0.000 0.311 55 W C 2.124 178.727 176.519 0.139 0.000 1.213 55 W CA 0.410 57.828 57.345 0.122 0.000 1.274 55 W CB -1.161 28.382 29.460 0.138 0.000 1.148 55 W HN -0.105 nan 8.180 nan 0.000 0.498 56 V N 0.427 120.561 119.914 0.367 0.000 2.255 56 V HA -0.297 3.821 4.120 -0.004 0.000 0.247 56 V C 2.291 178.623 176.094 0.398 0.000 1.051 56 V CA 1.852 64.345 62.300 0.323 0.000 1.018 56 V CB -1.348 30.659 31.823 0.306 0.000 0.641 56 V HN 0.050 nan 8.190 nan 0.000 0.445 57 L N 0.048 121.466 121.223 0.325 0.000 2.042 57 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 57 L C 2.411 179.468 176.870 0.310 0.000 1.076 57 L CA 2.003 57.022 54.840 0.299 0.000 0.749 57 L CB -0.605 41.558 42.059 0.174 0.000 0.893 57 L HN 0.245 nan 8.230 nan 0.000 0.432 58 K N -1.694 118.879 120.400 0.288 0.000 2.217 58 K HA -0.159 4.158 4.320 -0.004 0.000 0.202 58 K C 2.008 178.803 176.600 0.325 0.000 1.051 58 K CA 1.379 57.845 56.287 0.299 0.000 0.952 58 K CB -0.316 32.340 32.500 0.261 0.000 0.736 58 K HN 0.290 nan 8.250 nan 0.000 0.453 59 F N 0.645 120.668 119.950 0.121 0.000 2.084 59 F HA -0.170 4.355 4.527 -0.004 0.000 0.296 59 F C 1.739 177.537 175.800 -0.004 0.000 1.111 59 F CA 1.314 59.294 58.000 -0.033 0.000 1.224 59 F CB -0.418 38.433 39.000 -0.249 0.000 0.991 59 F HN -0.059 nan 8.300 nan 0.000 0.471 60 Y N -1.281 119.052 120.300 0.055 0.000 2.293 60 Y HA -0.214 4.334 4.550 -0.004 0.000 0.291 60 Y C 2.317 178.209 175.900 -0.013 0.000 1.137 60 Y CA 1.280 59.330 58.100 -0.083 0.000 1.202 60 Y CB -0.646 37.876 38.460 0.103 0.000 0.990 60 Y HN 0.225 nan 8.280 nan 0.000 0.537 61 F N 0.242 120.257 119.950 0.108 0.000 2.102 61 F HA -0.292 4.233 4.527 -0.004 0.000 0.298 61 F C 2.744 178.574 175.800 0.049 0.000 1.105 61 F CA 1.977 60.028 58.000 0.085 0.000 1.239 61 F CB -0.882 38.181 39.000 0.106 0.000 0.991 61 F HN 0.157 nan 8.300 nan 0.000 0.474 62 H N 0.248 119.264 119.070 -0.090 0.000 2.353 62 H HA -0.142 4.412 4.556 -0.004 0.000 0.298 62 H C 1.830 177.000 175.328 -0.263 0.000 1.103 62 H CA 1.968 57.892 56.048 -0.206 0.000 1.293 62 H CB 0.049 29.735 29.762 -0.126 0.000 1.372 62 H HN 0.287 nan 8.280 nan 0.000 0.501 63 E N 0.239 120.306 120.200 -0.222 0.000 2.216 63 E HA -0.024 4.323 4.350 -0.004 0.000 0.192 63 E C 2.283 178.818 176.600 -0.108 0.000 0.988 63 E CA 0.690 56.967 56.400 -0.205 0.000 0.834 63 E CB -0.212 29.320 29.700 -0.281 0.000 0.772 63 E HN 0.539 nan 8.360 nan 0.000 0.479 64 A N 1.251 124.015 122.820 -0.092 0.000 1.873 64 A HA -0.087 4.231 4.320 -0.004 0.000 0.215 64 A C 2.348 180.003 177.584 0.118 0.000 1.186 64 A CA 0.823 52.882 52.037 0.037 0.000 0.616 64 A CB -0.625 18.354 19.000 -0.035 0.000 0.823 64 A HN 0.160 nan 8.150 nan 0.000 0.442 65 L N -1.180 119.933 121.223 -0.184 0.000 2.017 65 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 65 L C 2.784 179.582 176.870 -0.120 0.000 1.073 65 L CA 1.831 56.545 54.840 -0.210 0.000 0.745 65 L CB -0.559 41.230 42.059 -0.451 0.000 0.894 65 L HN 0.423 nan 8.230 nan 0.000 0.432 66 R N 0.239 120.615 120.500 -0.208 0.000 2.096 66 R HA -0.230 4.108 4.340 -0.004 0.000 0.240 66 R C 2.360 178.612 176.300 -0.079 0.000 1.139 66 R CA 1.802 57.803 56.100 -0.165 0.000 0.952 66 R CB -0.324 29.863 30.300 -0.189 0.000 0.854 66 R HN 0.384 nan 8.270 nan 0.000 0.436 67 A N -0.030 122.777 122.820 -0.022 0.000 1.877 67 A HA -0.202 4.116 4.320 -0.004 0.000 0.216 67 A C 2.079 179.612 177.584 -0.084 0.000 1.186 67 A CA 1.440 53.471 52.037 -0.011 0.000 0.620 67 A CB -0.852 18.205 19.000 0.095 0.000 0.822 67 A HN 0.523 nan 8.150 nan 0.000 0.443 68 F N 0.180 120.050 119.950 -0.133 0.000 2.134 68 F HA -0.147 4.378 4.527 -0.004 0.000 0.299 68 F C 2.392 178.015 175.800 -0.295 0.000 1.097 68 F CA 1.958 59.780 58.000 -0.297 0.000 1.264 68 F CB -0.073 38.747 39.000 -0.300 0.000 1.001 68 F HN 0.160 nan 8.300 nan 0.000 0.479 69 R N -0.146 120.385 120.500 0.052 0.000 2.237 69 R HA -0.044 4.294 4.340 -0.004 0.000 0.219 69 R C 1.824 178.048 176.300 -0.126 0.000 1.080 69 R CA 1.050 57.141 56.100 -0.015 0.000 0.995 69 R CB -0.571 29.711 30.300 -0.031 0.000 0.875 69 R HN 0.407 nan 8.270 nan 0.000 0.462 70 G N -1.771 106.914 108.800 -0.192 0.000 3.126 70 G HA2 0.023 3.981 3.960 -0.004 0.000 0.224 70 G HA3 0.023 3.981 3.960 -0.004 0.000 0.224 70 G C 0.138 174.854 174.900 -0.306 0.000 1.142 70 G CA 0.292 45.275 45.100 -0.195 0.000 0.759 70 G HN 0.220 nan 8.290 nan 0.000 0.550 71 S N -1.047 114.313 115.700 -0.567 0.000 3.482 71 S HA -0.168 4.300 4.470 -0.004 0.000 0.294 71 S C 0.861 174.924 174.600 -0.896 0.000 1.244 71 S CA 0.481 58.114 58.200 -0.944 0.000 0.911 71 S CB -1.111 61.871 63.200 -0.363 0.000 1.070 71 S HN 0.639 nan 8.310 nan 0.000 0.614 72 R N 0.450 120.565 120.500 -0.642 0.000 4.071 72 R HA 0.264 4.602 4.340 -0.004 0.000 0.220 72 R C 0.557 176.704 176.300 -0.256 0.000 1.614 72 R CA -0.210 55.700 56.100 -0.317 0.000 1.505 72 R CB -0.233 29.977 30.300 -0.149 0.000 1.384 72 R HN 0.516 nan 8.270 nan 0.000 0.758 73 Y N -0.492 119.788 120.300 -0.033 0.000 2.333 73 Y HA -0.141 4.407 4.550 -0.003 0.000 0.290 73 Y C 2.414 178.407 175.900 0.155 0.000 1.144 73 Y CA 0.976 59.096 58.100 0.033 0.000 1.228 73 Y CB 0.036 38.457 38.460 -0.065 0.000 0.985 73 Y HN 0.494 nan 8.280 nan 0.000 0.542 74 G N 0.016 108.937 108.800 0.201 0.000 2.404 74 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.215 74 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.215 74 G C 1.300 176.283 174.900 0.140 0.000 1.174 74 G CA 1.228 46.421 45.100 0.156 0.000 0.780 74 G HN 0.279 nan 8.290 nan 0.000 0.537 75 D N 0.103 120.570 120.400 0.112 0.000 2.117 75 D HA -0.100 4.538 4.640 -0.004 0.000 0.198 75 D C 2.005 178.383 176.300 0.129 0.000 0.982 75 D CA 0.543 54.598 54.000 0.092 0.000 0.828 75 D CB -0.323 40.513 40.800 0.060 0.000 0.967 75 D HN 0.307 nan 8.370 nan 0.000 0.464 76 F N 2.060 122.045 119.950 0.058 0.000 2.095 76 F HA -0.198 4.327 4.527 -0.004 0.000 0.298 76 F C 2.482 178.359 175.800 0.128 0.000 1.104 76 F CA 1.517 59.584 58.000 0.111 0.000 1.232 76 F CB -0.057 39.064 39.000 0.203 0.000 0.987 76 F HN -0.238 nan 8.300 nan 0.000 0.475 77 R N -0.026 120.594 120.500 0.200 0.000 2.081 77 R HA -0.174 4.164 4.340 -0.004 0.000 0.235 77 R C 2.414 178.696 176.300 -0.030 0.000 1.131 77 R CA 2.021 58.174 56.100 0.089 0.000 0.960 77 R CB -0.376 30.048 30.300 0.207 0.000 0.856 77 R HN 0.472 nan 8.270 nan 0.000 0.436 78 Q N -0.083 119.716 119.800 -0.001 0.000 2.084 78 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 78 Q C 2.163 178.108 176.000 -0.092 0.000 0.978 78 Q CA 1.483 57.269 55.803 -0.028 0.000 0.844 78 Q CB -0.083 28.655 28.738 0.001 0.000 0.898 78 Q HN 0.414 nan 8.270 nan 0.000 0.426 79 I N 0.423 120.924 120.570 -0.115 0.000 2.252 79 I HA -0.265 3.903 4.170 -0.004 0.000 0.245 79 I C 2.683 178.672 176.117 -0.212 0.000 1.102 79 I CA 0.894 62.099 61.300 -0.159 0.000 1.385 79 I CB -0.335 37.617 38.000 -0.081 0.000 1.064 79 I HN 0.181 nan 8.210 nan 0.000 0.414 80 R N 1.164 121.478 120.500 -0.312 0.000 2.105 80 R HA -0.224 4.113 4.340 -0.004 0.000 0.239 80 R C 1.620 177.844 176.300 -0.127 0.000 1.135 80 R CA 2.124 58.053 56.100 -0.284 0.000 0.967 80 R CB -0.254 29.816 30.300 -0.384 0.000 0.861 80 R HN 0.314 nan 8.270 nan 0.000 0.442 81 D N 0.389 120.725 120.400 -0.107 0.000 2.178 81 D HA -0.103 4.535 4.640 -0.004 0.000 0.202 81 D C 1.923 178.171 176.300 -0.086 0.000 0.974 81 D CA 0.986 54.946 54.000 -0.067 0.000 0.841 81 D CB -0.088 40.681 40.800 -0.050 0.000 0.953 81 D HN 0.358 nan 8.370 nan 0.000 0.478 82 I N 0.366 120.846 120.570 -0.150 0.000 2.202 82 I HA -0.239 3.929 4.170 -0.004 0.000 0.242 82 I C 2.408 178.453 176.117 -0.120 0.000 1.091 82 I CA 0.850 62.029 61.300 -0.201 0.000 1.368 82 I CB -0.155 37.563 38.000 -0.470 0.000 1.058 82 I HN -0.056 nan 8.210 nan 0.000 0.410 83 M N -0.272 119.278 119.600 -0.083 0.000 2.159 83 M HA -0.248 4.230 4.480 -0.004 0.000 0.263 83 M C 2.373 178.683 176.300 0.016 0.000 1.063 83 M CA 1.658 56.965 55.300 0.012 0.000 1.110 83 M CB -0.407 32.224 32.600 0.053 0.000 1.374 83 M HN 0.176 nan 8.290 nan 0.000 0.411 84 Q N 0.875 120.675 119.800 0.000 0.000 2.084 84 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 84 Q C 1.939 177.944 176.000 0.009 0.000 0.978 84 Q CA 2.352 58.163 55.803 0.014 0.000 0.844 84 Q CB -0.343 28.403 28.738 0.012 0.000 0.898 84 Q HN 0.472 nan 8.270 nan 0.000 0.426 85 A N 0.040 122.856 122.820 -0.006 0.000 1.969 85 A HA -0.090 4.228 4.320 -0.004 0.000 0.218 85 A C 2.122 179.711 177.584 0.008 0.000 1.169 85 A CA 1.174 53.209 52.037 -0.004 0.000 0.635 85 A CB -0.686 18.304 19.000 -0.017 0.000 0.810 85 A HN 0.475 nan 8.150 nan 0.000 0.445 86 L N -0.402 120.830 121.223 0.016 0.000 2.201 86 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 86 L C 2.300 179.187 176.870 0.029 0.000 1.105 86 L CA 0.609 55.469 54.840 0.033 0.000 0.775 86 L CB -0.288 41.809 42.059 0.063 0.000 0.913 86 L HN 0.411 nan 8.230 nan 0.000 0.440 87 L N -0.535 120.704 121.223 0.027 0.000 2.129 87 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 87 L C 2.409 179.288 176.870 0.015 0.000 1.087 87 L CA 1.282 56.136 54.840 0.023 0.000 0.757 87 L CB -0.720 41.355 42.059 0.028 0.000 0.896 87 L HN 0.305 nan 8.230 nan 0.000 0.434 88 V N -3.566 116.355 119.914 0.013 0.000 3.217 88 V HA 0.025 4.143 4.120 -0.004 0.000 0.264 88 V C 1.437 177.534 176.094 0.004 0.000 1.135 88 V CA 0.422 62.727 62.300 0.008 0.000 1.142 88 V CB -0.666 31.161 31.823 0.007 0.000 0.754 88 V HN 0.209 nan 8.190 nan 0.000 0.484 89 R N 1.874 122.378 120.500 0.006 0.000 2.500 89 R HA 0.408 4.746 4.340 -0.004 0.000 0.275 89 R C -2.504 173.792 176.300 -0.007 0.000 1.051 89 R CA -2.205 53.895 56.100 0.000 0.000 1.088 89 R CB 0.171 30.475 30.300 0.005 0.000 1.063 89 R HN 0.269 nan 8.270 nan 0.000 0.511 90 P HA 0.063 nan 4.420 nan 0.000 0.267 90 P C -0.059 177.220 177.300 -0.034 0.000 1.209 90 P CA 0.238 63.323 63.100 -0.026 0.000 0.763 90 P CB 0.546 32.227 31.700 -0.031 0.000 0.816 91 L N 2.253 123.455 121.223 -0.035 0.000 2.858 91 L HA 0.295 4.632 4.340 -0.004 0.000 0.251 91 L C 1.404 178.240 176.870 -0.057 0.000 1.149 91 L CA 0.215 55.030 54.840 -0.042 0.000 0.955 91 L CB -0.161 41.883 42.059 -0.026 0.000 1.289 91 L HN 0.659 nan 8.230 nan 0.000 0.542 92 G N 2.118 110.884 108.800 -0.058 0.000 2.692 92 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.248 92 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.248 92 G C -0.373 174.486 174.900 -0.067 0.000 1.340 92 G CA 0.108 45.169 45.100 -0.065 0.000 0.896 92 G HN 0.394 nan 8.290 nan 0.000 0.570 93 K N -0.364 119.987 120.400 -0.082 0.000 2.427 93 K HA 0.812 5.129 4.320 -0.004 0.000 0.252 93 K C -0.886 175.637 176.600 -0.130 0.000 0.931 93 K CA -0.827 55.397 56.287 -0.105 0.000 0.793 93 K CB 2.808 35.239 32.500 -0.116 0.000 1.211 93 K HN 0.712 nan 8.250 nan 0.000 0.426 94 E N 2.165 122.281 120.200 -0.140 0.000 2.307 94 E HA 0.112 4.460 4.350 -0.004 0.000 0.280 94 E C -0.049 176.478 176.600 -0.121 0.000 0.900 94 E CA -0.610 55.714 56.400 -0.127 0.000 0.790 94 E CB 0.885 30.547 29.700 -0.063 0.000 1.261 94 E HN 0.759 nan 8.360 nan 0.000 0.405 95 H N 1.606 120.636 119.070 -0.066 0.000 2.431 95 H HA -0.154 4.400 4.556 -0.004 0.000 0.297 95 H C 1.731 176.981 175.328 -0.130 0.000 1.115 95 H CA 2.107 58.097 56.048 -0.097 0.000 1.277 95 H CB 0.132 29.832 29.762 -0.102 0.000 1.372 95 H HN 0.404 nan 8.280 nan 0.000 0.516 96 T N 0.301 114.860 114.554 0.007 0.000 2.867 96 T HA -0.071 4.276 4.350 -0.004 0.000 0.268 96 T C 2.220 176.865 174.700 -0.091 0.000 1.057 96 T CA 1.216 63.285 62.100 -0.051 0.000 1.136 96 T CB -0.352 68.504 68.868 -0.020 0.000 0.874 96 T HN 0.342 nan 8.240 nan 0.000 0.466 97 V N -0.319 119.552 119.914 -0.073 0.000 2.649 97 V HA 0.085 4.203 4.120 -0.004 0.000 0.248 97 V C 2.404 178.445 176.094 -0.088 0.000 1.054 97 V CA 2.080 64.324 62.300 -0.093 0.000 1.073 97 V CB -0.820 30.971 31.823 -0.053 0.000 0.699 97 V HN 0.424 nan 8.190 nan 0.000 0.463 98 S N 0.360 116.026 115.700 -0.056 0.000 2.383 98 S HA -0.148 4.320 4.470 -0.004 0.000 0.227 98 S C 2.175 176.785 174.600 0.017 0.000 1.026 98 S CA 1.812 60.004 58.200 -0.014 0.000 0.981 98 S CB -0.365 62.839 63.200 0.006 0.000 0.818 98 S HN 0.740 nan 8.310 nan 0.000 0.472 99 R N 0.631 121.099 120.500 -0.053 0.000 2.075 99 R HA 0.133 4.471 4.340 -0.004 0.000 0.226 99 R C 2.555 178.882 176.300 0.045 0.000 1.114 99 R CA 1.315 57.403 56.100 -0.020 0.000 0.972 99 R CB -0.604 29.416 30.300 -0.467 0.000 0.869 99 R HN 0.516 nan 8.270 nan 0.000 0.437 100 L N 1.778 122.878 121.223 -0.206 0.000 2.012 100 L HA -0.136 4.202 4.340 -0.004 0.000 0.210 100 L C 1.734 178.384 176.870 -0.368 0.000 1.073 100 L CA 1.526 56.008 54.840 -0.597 0.000 0.748 100 L CB -0.336 41.160 42.059 -0.937 0.000 0.891 100 L HN 0.147 nan 8.230 nan 0.000 0.431 101 L N -1.824 119.304 121.223 -0.158 0.000 2.478 101 L HA 0.043 4.381 4.340 -0.004 0.000 0.223 101 L C 2.456 179.361 176.870 0.058 0.000 1.140 101 L CA 0.837 55.664 54.840 -0.022 0.000 0.842 101 L CB -1.778 40.283 42.059 0.004 0.000 0.953 101 L HN 0.327 nan 8.230 nan 0.000 0.452 102 R N 1.093 121.647 120.500 0.090 0.000 2.062 102 R HA 0.030 4.368 4.340 -0.004 0.000 0.229 102 R C 2.520 178.870 176.300 0.084 0.000 1.128 102 R CA 0.958 57.117 56.100 0.099 0.000 0.960 102 R CB -0.853 29.539 30.300 0.152 0.000 0.855 102 R HN 0.299 nan 8.270 nan 0.000 0.432 103 V N 1.337 121.333 119.914 0.137 0.000 2.343 103 V HA -0.262 3.856 4.120 -0.004 0.000 0.247 103 V C 2.407 178.619 176.094 0.197 0.000 1.051 103 V CA 1.786 64.181 62.300 0.159 0.000 1.036 103 V CB -0.451 31.546 31.823 0.291 0.000 0.654 103 V HN 0.183 nan 8.190 nan 0.000 0.451 104 M N -0.304 119.463 119.600 0.278 0.000 2.159 104 M HA -0.186 4.291 4.480 -0.004 0.000 0.263 104 M C 2.129 178.555 176.300 0.211 0.000 1.063 104 M CA 1.748 57.241 55.300 0.322 0.000 1.110 104 M CB -0.682 32.107 32.600 0.314 0.000 1.374 104 M HN 0.333 nan 8.290 nan 0.000 0.411 105 Q N -1.710 118.171 119.800 0.134 0.000 2.084 105 Q HA -0.222 4.116 4.340 -0.004 0.000 0.202 105 Q C 2.464 178.477 176.000 0.022 0.000 0.978 105 Q CA 1.803 57.657 55.803 0.086 0.000 0.844 105 Q CB -0.590 28.183 28.738 0.059 0.000 0.898 105 Q HN 0.663 nan 8.270 nan 0.000 0.426 106 C N 0.520 119.828 119.300 0.014 0.000 2.436 106 C HA -0.103 4.355 4.460 -0.004 0.000 0.277 106 C C 2.576 177.536 174.990 -0.051 0.000 1.241 106 C CA 0.583 59.579 59.018 -0.037 0.000 1.721 106 C CB -1.019 26.702 27.740 -0.032 0.000 2.043 106 C HN 0.475 nan 8.230 nan 0.000 0.472 107 L N 0.681 121.882 121.223 -0.035 0.000 2.042 107 L HA -0.149 4.188 4.340 -0.004 0.000 0.210 107 L C 2.750 179.677 176.870 0.094 0.000 1.076 107 L CA 1.909 56.667 54.840 -0.138 0.000 0.749 107 L CB -0.639 41.268 42.059 -0.254 0.000 0.893 107 L HN 0.359 nan 8.230 nan 0.000 0.432 108 S N -0.432 115.451 115.700 0.305 0.000 2.368 108 S HA -0.168 4.299 4.470 -0.004 0.000 0.225 108 S C 2.039 176.721 174.600 0.136 0.000 1.030 108 S CA 1.207 59.669 58.200 0.437 0.000 0.999 108 S CB -0.199 63.241 63.200 0.401 0.000 0.844 108 S HN 0.368 nan 8.310 nan 0.000 0.459 109 R N 0.629 120.974 120.500 -0.258 0.000 2.092 109 R HA 0.146 4.484 4.340 -0.004 0.000 0.231 109 R C 2.170 178.413 176.300 -0.096 0.000 1.119 109 R CA 1.045 56.780 56.100 -0.608 0.000 0.970 109 R CB -0.375 29.516 30.300 -0.682 0.000 0.864 109 R HN 0.364 nan 8.270 nan 0.000 0.440 110 I N 0.742 121.320 120.570 0.014 0.000 2.286 110 I HA -0.236 3.931 4.170 -0.004 0.000 0.248 110 I C 2.618 178.889 176.117 0.256 0.000 1.115 110 I CA 1.063 62.455 61.300 0.154 0.000 1.392 110 I CB -0.205 37.804 38.000 0.015 0.000 1.065 110 I HN 0.222 nan 8.210 nan 0.000 0.418 111 E N 1.218 121.551 120.200 0.221 0.000 2.204 111 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 111 E C 1.295 177.984 176.600 0.148 0.000 0.989 111 E CA 1.169 57.661 56.400 0.154 0.000 0.824 111 E CB 0.131 29.948 29.700 0.196 0.000 0.756 111 E HN 0.511 nan 8.360 nan 0.000 0.477 112 E N -0.736 119.605 120.200 0.235 0.000 2.465 112 E HA 0.088 4.436 4.350 -0.004 0.000 0.195 112 E C 1.455 178.158 176.600 0.171 0.000 1.028 112 E CA 0.229 56.771 56.400 0.236 0.000 0.899 112 E CB 0.581 30.553 29.700 0.452 0.000 1.032 112 E HN 0.270 nan 8.360 nan 0.000 0.468 113 G N 1.767 110.666 108.800 0.164 0.000 2.475 113 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.220 113 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.220 113 G C 1.342 176.182 174.900 -0.099 0.000 1.125 113 G CA 0.488 45.669 45.100 0.135 0.000 0.755 113 G HN 0.260 nan 8.290 nan 0.000 0.565 114 E N 0.429 120.461 120.200 -0.281 0.000 2.478 114 E HA 0.019 4.367 4.350 -0.004 0.000 0.194 114 E C 0.032 176.552 176.600 -0.132 0.000 1.045 114 E CA -0.244 55.974 56.400 -0.302 0.000 0.868 114 E CB 0.153 29.600 29.700 -0.421 0.000 0.885 114 E HN 0.273 nan 8.360 nan 0.000 0.505 115 N N 1.783 120.452 118.700 -0.052 0.000 2.868 115 N HA 0.088 4.826 4.740 -0.004 0.000 0.252 115 N C 0.571 176.088 175.510 0.013 0.000 1.130 115 N CA 0.104 53.148 53.050 -0.010 0.000 1.026 115 N CB 0.742 39.245 38.487 0.027 0.000 1.335 115 N HN 0.148 nan 8.380 nan 0.000 0.516 116 L N 0.354 121.568 121.223 -0.015 0.000 2.633 116 L HA -0.079 4.259 4.340 -0.004 0.000 0.235 116 L C 1.233 178.105 176.870 0.004 0.000 1.163 116 L CA 0.702 55.539 54.840 -0.004 0.000 0.859 116 L CB -0.261 41.777 42.059 -0.035 0.000 0.973 116 L HN 0.334 nan 8.230 nan 0.000 0.451 117 D N -1.790 118.611 120.400 0.002 0.000 2.349 117 D HA -0.014 4.623 4.640 -0.004 0.000 0.214 117 D C 0.512 176.807 176.300 -0.007 0.000 1.063 117 D CA -0.213 53.785 54.000 -0.005 0.000 0.847 117 D CB -0.132 40.661 40.800 -0.012 0.000 0.933 117 D HN 0.143 nan 8.370 nan 0.000 0.513 118 C N 0.775 120.082 119.300 0.011 0.000 2.350 118 C HA 0.621 5.079 4.460 -0.004 0.000 0.348 118 C C 0.318 175.310 174.990 0.004 0.000 1.260 118 C CA -0.626 58.374 59.018 -0.030 0.000 1.966 118 C CB 0.565 28.299 27.740 -0.010 0.000 2.380 118 C HN 0.280 nan 8.230 nan 0.000 0.535 119 S N 1.790 117.439 115.700 -0.086 0.000 2.530 119 S HA 0.577 5.045 4.470 -0.004 0.000 0.322 119 S C -0.146 174.401 174.600 -0.088 0.000 1.085 119 S CA -0.459 57.736 58.200 -0.008 0.000 1.096 119 S CB 0.196 63.392 63.200 -0.007 0.000 0.988 119 S HN 0.583 nan 8.310 nan 0.000 0.466 120 F N 2.069 122.041 119.950 0.038 0.000 2.695 120 F HA 0.411 4.935 4.527 -0.004 0.000 0.303 120 F C 0.851 176.673 175.800 0.038 0.000 1.091 120 F CA -0.221 57.805 58.000 0.044 0.000 1.300 120 F CB 0.551 39.584 39.000 0.056 0.000 1.071 120 F HN 0.457 nan 8.300 nan 0.000 0.578 121 D N -0.777 119.732 120.400 0.182 0.000 2.601 121 D HA 0.169 4.807 4.640 -0.004 0.000 0.230 121 D C 0.774 177.117 176.300 0.071 0.000 1.106 121 D CA -0.443 53.629 54.000 0.120 0.000 0.873 121 D CB 2.224 43.092 40.800 0.114 0.000 1.515 121 D HN -0.135 nan 8.370 nan 0.000 0.468 122 M N 0.579 120.213 119.600 0.057 0.000 2.082 122 M HA -0.180 4.297 4.480 -0.004 0.000 0.258 122 M C 0.185 176.507 176.300 0.036 0.000 1.069 122 M CA 1.759 57.083 55.300 0.039 0.000 1.102 122 M CB -0.367 32.253 32.600 0.035 0.000 1.336 122 M HN 0.287 nan 8.290 nan 0.000 0.404 123 E N -0.039 120.186 120.200 0.042 0.000 1.881 123 E HA 0.220 4.568 4.350 -0.004 0.000 0.264 123 E C 0.913 177.539 176.600 0.044 0.000 1.243 123 E CA 0.407 56.830 56.400 0.038 0.000 0.965 123 E CB -0.106 29.618 29.700 0.041 0.000 1.055 123 E HN 0.337 nan 8.360 nan 0.000 0.412 124 A N 3.863 126.704 122.820 0.034 0.000 2.178 124 A HA -0.221 4.096 4.320 -0.004 0.000 0.218 124 A C 1.591 179.196 177.584 0.035 0.000 1.157 124 A CA 1.153 53.210 52.037 0.033 0.000 0.689 124 A CB -0.324 18.687 19.000 0.019 0.000 0.787 124 A HN 0.636 nan 8.150 nan 0.000 0.465 125 E N -0.759 119.461 120.200 0.034 0.000 2.358 125 E HA 0.062 4.410 4.350 -0.004 0.000 0.195 125 E C -0.174 176.452 176.600 0.043 0.000 1.010 125 E CA -0.095 56.324 56.400 0.032 0.000 0.856 125 E CB -0.320 29.396 29.700 0.026 0.000 0.795 125 E HN 0.353 nan 8.360 nan 0.000 0.504 126 L N 3.309 124.567 121.223 0.058 0.000 2.477 126 L HA 0.068 4.405 4.340 -0.004 0.000 0.272 126 L C 0.509 177.432 176.870 0.088 0.000 1.157 126 L CA 0.428 55.313 54.840 0.074 0.000 0.889 126 L CB 0.453 42.562 42.059 0.084 0.000 1.158 126 L HN 0.162 nan 8.230 nan 0.000 0.473 127 T N 1.833 116.431 114.554 0.073 0.000 2.868 127 T HA 0.251 4.598 4.350 -0.004 0.000 0.292 127 T C -1.705 173.060 174.700 0.109 0.000 1.028 127 T CA -1.513 60.635 62.100 0.080 0.000 1.059 127 T CB 0.740 69.632 68.868 0.039 0.000 0.991 127 T HN 0.397 nan 8.240 nan 0.000 0.531 128 P HA -0.081 nan 4.420 nan 0.000 0.216 128 P C 1.644 178.946 177.300 0.003 0.000 1.157 128 P CA 1.083 64.259 63.100 0.127 0.000 0.880 128 P CB -0.090 31.743 31.700 0.221 0.000 0.791 129 L N -0.943 120.308 121.223 0.047 0.000 2.201 129 L HA -0.150 4.188 4.340 -0.004 0.000 0.212 129 L C 2.358 179.217 176.870 -0.018 0.000 1.105 129 L CA 1.362 56.229 54.840 0.045 0.000 0.775 129 L CB -0.773 41.330 42.059 0.074 0.000 0.913 129 L HN 0.033 nan 8.230 nan 0.000 0.440 130 E N -0.660 119.530 120.200 -0.016 0.000 2.072 130 E HA -0.205 4.143 4.350 -0.004 0.000 0.191 130 E C 2.357 178.947 176.600 -0.016 0.000 0.985 130 E CA 1.300 57.680 56.400 -0.033 0.000 0.801 130 E CB 0.001 29.725 29.700 0.039 0.000 0.750 130 E HN 0.257 nan 8.360 nan 0.000 0.452 131 S N 0.097 115.797 115.700 -0.000 0.000 2.382 131 S HA -0.140 4.327 4.470 -0.004 0.000 0.228 131 S C 2.026 176.593 174.600 -0.055 0.000 1.027 131 S CA 1.084 59.277 58.200 -0.011 0.000 0.991 131 S CB -0.099 63.093 63.200 -0.013 0.000 0.823 131 S HN 0.338 nan 8.310 nan 0.000 0.469 132 A N 1.221 123.995 122.820 -0.077 0.000 1.969 132 A HA 0.056 4.374 4.320 -0.004 0.000 0.218 132 A C 2.047 179.605 177.584 -0.043 0.000 1.169 132 A CA 1.190 53.187 52.037 -0.065 0.000 0.635 132 A CB -0.643 18.340 19.000 -0.028 0.000 0.810 132 A HN 0.625 nan 8.150 nan 0.000 0.445 133 I N 0.133 120.668 120.570 -0.057 0.000 2.179 133 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 133 I C 2.077 178.169 176.117 -0.040 0.000 1.088 133 I CA 1.254 62.506 61.300 -0.079 0.000 1.357 133 I CB -0.505 37.379 38.000 -0.192 0.000 1.051 133 I HN 0.317 nan 8.210 nan 0.000 0.409 134 N N 0.677 119.366 118.700 -0.018 0.000 2.120 134 N HA -0.129 4.609 4.740 -0.004 0.000 0.188 134 N C 1.911 177.415 175.510 -0.009 0.000 1.024 134 N CA 1.149 54.202 53.050 0.005 0.000 0.852 134 N CB -0.532 37.971 38.487 0.026 0.000 1.003 134 N HN 0.181 nan 8.380 nan 0.000 0.424 135 V N 1.419 121.320 119.914 -0.022 0.000 2.407 135 V HA -0.155 3.963 4.120 -0.004 0.000 0.248 135 V C 2.325 178.388 176.094 -0.052 0.000 1.055 135 V CA 0.887 63.169 62.300 -0.030 0.000 1.049 135 V CB -0.476 31.325 31.823 -0.036 0.000 0.662 135 V HN 0.180 nan 8.190 nan 0.000 0.455 136 L N 0.123 121.318 121.223 -0.046 0.000 2.083 136 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 136 L C 2.451 179.285 176.870 -0.059 0.000 1.083 136 L CA 1.859 56.670 54.840 -0.048 0.000 0.752 136 L CB -0.714 41.326 42.059 -0.031 0.000 0.899 136 L HN 0.279 nan 8.230 nan 0.000 0.433 137 E N -0.742 119.435 120.200 -0.038 0.000 2.106 137 E HA -0.191 4.157 4.350 -0.004 0.000 0.192 137 E C 2.192 178.773 176.600 -0.032 0.000 0.984 137 E CA 1.473 57.858 56.400 -0.025 0.000 0.806 137 E CB -0.271 29.429 29.700 -0.001 0.000 0.750 137 E HN 0.576 nan 8.360 nan 0.000 0.458 138 M N 0.048 119.628 119.600 -0.034 0.000 2.254 138 M HA -0.046 4.431 4.480 -0.004 0.000 0.265 138 M C 2.315 178.576 176.300 -0.066 0.000 1.066 138 M CA 0.940 56.227 55.300 -0.022 0.000 1.123 138 M CB -0.144 32.455 32.600 -0.001 0.000 1.388 138 M HN 0.042 nan 8.290 nan 0.000 0.425 139 I N 0.138 120.596 120.570 -0.186 0.000 2.252 139 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 139 I C 2.597 178.482 176.117 -0.387 0.000 1.102 139 I CA 1.197 62.191 61.300 -0.510 0.000 1.385 139 I CB -0.425 37.178 38.000 -0.662 0.000 1.064 139 I HN 0.314 nan 8.210 nan 0.000 0.414 140 K N 0.718 121.007 120.400 -0.186 0.000 2.009 140 K HA -0.198 4.120 4.320 -0.004 0.000 0.210 140 K C 2.066 178.656 176.600 -0.016 0.000 1.049 140 K CA 2.160 58.397 56.287 -0.083 0.000 0.929 140 K CB -0.134 32.345 32.500 -0.034 0.000 0.714 140 K HN 0.203 nan 8.250 nan 0.000 0.440 141 T N 1.203 115.757 114.554 -0.001 0.000 2.643 141 T HA -0.129 4.219 4.350 -0.004 0.000 0.264 141 T C 1.583 176.328 174.700 0.076 0.000 1.045 141 T CA 1.772 63.891 62.100 0.032 0.000 1.155 141 T CB -0.206 68.679 68.868 0.028 0.000 0.863 141 T HN 0.406 nan 8.240 nan 0.000 0.420 142 E N -0.078 120.196 120.200 0.122 0.000 2.204 142 E HA -0.024 4.324 4.350 -0.004 0.000 0.194 142 E C 1.232 178.036 176.600 0.340 0.000 0.989 142 E CA 0.710 57.243 56.400 0.221 0.000 0.824 142 E CB -0.051 29.811 29.700 0.271 0.000 0.756 142 E HN 0.413 nan 8.360 nan 0.000 0.477 143 F N 0.569 120.481 119.950 -0.064 0.000 2.727 143 F HA 0.064 4.589 4.527 -0.003 0.000 0.302 143 F C 0.599 176.343 175.800 -0.094 0.000 1.097 143 F CA 0.629 58.569 58.000 -0.101 0.000 1.330 143 F CB -0.437 38.458 39.000 -0.176 0.000 1.084 143 F HN -0.135 nan 8.300 nan 0.000 0.578 144 T N -0.380 114.245 114.554 0.118 0.000 3.506 144 T HA -0.265 4.083 4.350 -0.004 0.000 0.407 144 T C -0.317 174.410 174.700 0.044 0.000 0.766 144 T CA 0.132 62.263 62.100 0.053 0.000 2.070 144 T CB -2.488 66.393 68.868 0.021 0.000 1.712 144 T HN 0.182 nan 8.240 nan 0.000 0.692 145 L N 1.512 122.756 121.223 0.035 0.000 2.334 145 L HA 0.690 5.027 4.340 -0.004 0.000 0.275 145 L C 1.445 178.337 176.870 0.037 0.000 1.036 145 L CA -0.810 54.045 54.840 0.025 0.000 0.807 145 L CB 1.658 43.702 42.059 -0.024 0.000 1.231 145 L HN 0.651 nan 8.230 nan 0.000 0.438 146 T N -2.821 111.765 114.554 0.053 0.000 2.868 146 T HA 0.073 4.421 4.350 -0.004 0.000 0.292 146 T C 0.834 175.562 174.700 0.046 0.000 1.028 146 T CA -0.549 61.578 62.100 0.046 0.000 1.059 146 T CB 1.617 70.514 68.868 0.049 0.000 0.991 146 T HN 0.671 nan 8.240 nan 0.000 0.531 147 E N 1.578 121.796 120.200 0.031 0.000 2.085 147 E HA -0.123 4.225 4.350 -0.004 0.000 0.194 147 E C 2.238 178.853 176.600 0.024 0.000 0.994 147 E CA 1.864 58.277 56.400 0.022 0.000 0.801 147 E CB -0.963 28.746 29.700 0.014 0.000 0.743 147 E HN 0.824 nan 8.360 nan 0.000 0.453 148 A N 0.025 122.865 122.820 0.033 0.000 1.940 148 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 148 A C 2.513 180.130 177.584 0.055 0.000 1.176 148 A CA 1.705 53.763 52.037 0.035 0.000 0.631 148 A CB -0.740 18.283 19.000 0.038 0.000 0.814 148 A HN 0.217 nan 8.150 nan 0.000 0.446 149 V N -0.662 119.309 119.914 0.095 0.000 2.427 149 V HA -0.173 3.944 4.120 -0.004 0.000 0.248 149 V C 2.424 178.630 176.094 0.187 0.000 1.051 149 V CA 1.944 64.354 62.300 0.182 0.000 1.048 149 V CB -0.297 31.672 31.823 0.243 0.000 0.666 149 V HN 0.387 nan 8.190 nan 0.000 0.456 150 V N 0.412 120.378 119.914 0.087 0.000 2.825 150 V HA -0.113 4.005 4.120 -0.004 0.000 0.246 150 V C 2.446 178.438 176.094 -0.171 0.000 1.068 150 V CA 1.372 63.637 62.300 -0.058 0.000 1.088 150 V CB -0.383 31.445 31.823 0.008 0.000 0.733 150 V HN 0.784 nan 8.190 nan 0.000 0.468 151 E N 0.981 121.132 120.200 -0.082 0.000 2.114 151 E HA -0.326 4.022 4.350 -0.004 0.000 0.199 151 E C 2.264 178.804 176.600 -0.100 0.000 1.008 151 E CA 2.093 58.448 56.400 -0.076 0.000 0.810 151 E CB -0.418 29.262 29.700 -0.033 0.000 0.739 151 E HN 0.488 nan 8.360 nan 0.000 0.456 152 S N -0.209 115.423 115.700 -0.114 0.000 2.383 152 S HA -0.110 4.358 4.470 -0.004 0.000 0.227 152 S C 2.120 176.630 174.600 -0.151 0.000 1.026 152 S CA 1.417 59.556 58.200 -0.103 0.000 0.981 152 S CB -0.276 62.877 63.200 -0.077 0.000 0.818 152 S HN 0.389 nan 8.310 nan 0.000 0.472 153 S N 0.979 116.493 115.700 -0.311 0.000 2.383 153 S HA -0.019 4.449 4.470 -0.004 0.000 0.227 153 S C 1.885 176.367 174.600 -0.198 0.000 1.026 153 S CA 1.128 59.102 58.200 -0.377 0.000 0.981 153 S CB -0.363 62.249 63.200 -0.981 0.000 0.818 153 S HN 0.614 nan 8.310 nan 0.000 0.472 154 R N 1.538 121.926 120.500 -0.186 0.000 2.092 154 R HA -0.011 4.327 4.340 -0.004 0.000 0.231 154 R C 2.038 178.298 176.300 -0.067 0.000 1.119 154 R CA 1.280 57.318 56.100 -0.104 0.000 0.970 154 R CB -0.086 30.161 30.300 -0.088 0.000 0.864 154 R HN 0.245 nan 8.270 nan 0.000 0.440 155 K N 0.387 120.750 120.400 -0.063 0.000 2.057 155 K HA -0.131 4.187 4.320 -0.004 0.000 0.207 155 K C 2.123 178.703 176.600 -0.033 0.000 1.049 155 K CA 1.518 57.779 56.287 -0.044 0.000 0.931 155 K CB -0.165 32.315 32.500 -0.034 0.000 0.714 155 K HN 0.243 nan 8.250 nan 0.000 0.440 156 L N 0.679 121.907 121.223 0.009 0.000 2.012 156 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 156 L C 2.392 179.266 176.870 0.007 0.000 1.073 156 L CA 1.071 55.959 54.840 0.080 0.000 0.748 156 L CB -0.593 41.620 42.059 0.257 0.000 0.891 156 L HN -0.000 nan 8.230 nan 0.000 0.431 157 V N -0.177 119.806 119.914 0.115 0.000 2.358 157 V HA -0.264 3.854 4.120 -0.004 0.000 0.246 157 V C 2.453 178.470 176.094 -0.128 0.000 1.047 157 V CA 1.663 64.007 62.300 0.074 0.000 1.035 157 V CB -0.578 31.326 31.823 0.135 0.000 0.658 157 V HN 0.423 nan 8.190 nan 0.000 0.452 158 K N 0.117 120.438 120.400 -0.132 0.000 2.026 158 K HA -0.247 4.070 4.320 -0.004 0.000 0.208 158 K C 2.254 178.749 176.600 -0.175 0.000 1.048 158 K CA 1.869 58.055 56.287 -0.167 0.000 0.929 158 K CB -0.224 32.208 32.500 -0.113 0.000 0.713 158 K HN 0.600 nan 8.250 nan 0.000 0.439 159 E N 0.968 121.058 120.200 -0.182 0.000 2.051 159 E HA -0.216 4.131 4.350 -0.004 0.000 0.192 159 E C 1.990 178.354 176.600 -0.394 0.000 0.991 159 E CA 1.191 57.453 56.400 -0.231 0.000 0.799 159 E CB -0.074 29.525 29.700 -0.169 0.000 0.748 159 E HN 0.304 nan 8.360 nan 0.000 0.449 160 A N 1.308 123.834 122.820 -0.490 0.000 1.902 160 A HA -0.094 4.224 4.320 -0.004 0.000 0.217 160 A C 2.452 179.811 177.584 -0.375 0.000 1.181 160 A CA 1.884 53.548 52.037 -0.621 0.000 0.623 160 A CB -0.894 17.530 19.000 -0.960 0.000 0.818 160 A HN 0.449 nan 8.150 nan 0.000 0.443 161 A N -0.544 122.124 122.820 -0.252 0.000 1.908 161 A HA -0.063 4.255 4.320 -0.004 0.000 0.218 161 A C 2.253 179.738 177.584 -0.166 0.000 1.181 161 A CA 2.052 53.997 52.037 -0.153 0.000 0.627 161 A CB -0.954 17.969 19.000 -0.129 0.000 0.818 161 A HN 0.421 nan 8.150 nan 0.000 0.445 162 V N -0.078 119.721 119.914 -0.191 0.000 2.323 162 V HA -0.216 3.901 4.120 -0.004 0.000 0.244 162 V C 2.417 178.376 176.094 -0.225 0.000 1.041 162 V CA 1.851 64.050 62.300 -0.168 0.000 1.025 162 V CB -0.644 31.095 31.823 -0.141 0.000 0.656 162 V HN 0.561 nan 8.190 nan 0.000 0.451 163 I N -0.332 120.031 120.570 -0.346 0.000 2.226 163 I HA -0.226 3.942 4.170 -0.004 0.000 0.245 163 I C 2.352 178.270 176.117 -0.332 0.000 1.100 163 I CA 1.321 62.372 61.300 -0.416 0.000 1.374 163 I CB -0.285 37.239 38.000 -0.794 0.000 1.057 163 I HN 0.223 nan 8.210 nan 0.000 0.413 164 I N 0.201 120.585 120.570 -0.310 0.000 2.226 164 I HA -0.309 3.859 4.170 -0.004 0.000 0.245 164 I C 2.750 178.758 176.117 -0.181 0.000 1.100 164 I CA 1.390 62.577 61.300 -0.188 0.000 1.374 164 I CB -1.319 36.596 38.000 -0.141 0.000 1.057 164 I HN 0.373 nan 8.210 nan 0.000 0.413 165 C N 0.743 119.933 119.300 -0.183 0.000 2.413 165 C HA -0.156 4.302 4.460 -0.004 0.000 0.276 165 C C 2.882 177.704 174.990 -0.281 0.000 1.248 165 C CA 0.540 59.444 59.018 -0.191 0.000 1.742 165 C CB -0.819 26.831 27.740 -0.151 0.000 2.017 165 C HN 0.401 nan 8.230 nan 0.000 0.481 166 I N 0.524 120.932 120.570 -0.269 0.000 2.179 166 I HA -0.232 3.936 4.170 -0.004 0.000 0.242 166 I C 2.442 178.365 176.117 -0.322 0.000 1.088 166 I CA 1.624 62.727 61.300 -0.329 0.000 1.357 166 I CB -0.485 37.426 38.000 -0.148 0.000 1.051 166 I HN 0.375 nan 8.210 nan 0.000 0.409 167 K N 0.503 120.787 120.400 -0.193 0.000 2.209 167 K HA -0.098 4.220 4.320 -0.004 0.000 0.204 167 K C 1.254 177.767 176.600 -0.145 0.000 1.048 167 K CA 0.910 57.125 56.287 -0.120 0.000 0.940 167 K CB -0.162 32.301 32.500 -0.061 0.000 0.729 167 K HN 0.353 nan 8.250 nan 0.000 0.451 168 N N 0.760 119.340 118.700 -0.200 0.000 2.268 168 N HA 0.037 4.774 4.740 -0.004 0.000 0.204 168 N C -0.506 174.855 175.510 -0.248 0.000 1.124 168 N CA 0.240 53.184 53.050 -0.177 0.000 0.838 168 N CB 0.606 39.005 38.487 -0.148 0.000 0.994 168 N HN 0.091 nan 8.380 nan 0.000 0.489 169 K N 0.419 120.552 120.400 -0.445 0.000 3.341 169 K HA -0.158 4.160 4.320 -0.004 0.000 0.305 169 K C -0.774 175.418 176.600 -0.680 0.000 1.270 169 K CA 0.689 56.548 56.287 -0.714 0.000 0.897 169 K CB -1.171 31.220 32.500 -0.183 0.000 1.264 169 K HN 0.391 nan 8.250 nan 0.000 0.468 170 E N 0.418 120.297 120.200 -0.535 0.000 2.122 170 E HA 0.070 4.418 4.350 -0.004 0.000 0.288 170 E C 0.501 176.936 176.600 -0.276 0.000 1.260 170 E CA -0.306 55.925 56.400 -0.281 0.000 1.344 170 E CB -0.161 29.437 29.700 -0.169 0.000 1.337 170 E HN 0.210 nan 8.360 nan 0.000 0.484 171 F N 0.965 120.900 119.950 -0.024 0.000 2.095 171 F HA -0.219 4.305 4.527 -0.005 0.000 0.298 171 F C 2.469 178.254 175.800 -0.025 0.000 1.104 171 F CA 0.974 58.957 58.000 -0.027 0.000 1.232 171 F CB 0.024 39.010 39.000 -0.024 0.000 0.987 171 F HN 0.303 nan 8.300 nan 0.000 0.475 172 E N 0.531 120.823 120.200 0.152 0.000 2.077 172 E HA -0.244 4.104 4.350 -0.004 0.000 0.193 172 E C 2.149 178.772 176.600 0.038 0.000 0.989 172 E CA 1.211 57.659 56.400 0.080 0.000 0.800 172 E CB -0.161 29.575 29.700 0.059 0.000 0.746 172 E HN 0.160 nan 8.360 nan 0.000 0.452 173 K N 0.923 121.331 120.400 0.013 0.000 2.026 173 K HA -0.097 4.221 4.320 -0.004 0.000 0.208 173 K C 1.886 178.481 176.600 -0.009 0.000 1.048 173 K CA 1.553 57.837 56.287 -0.005 0.000 0.929 173 K CB -0.552 31.932 32.500 -0.027 0.000 0.713 173 K HN 0.077 nan 8.250 nan 0.000 0.439 174 A N -0.080 122.723 122.820 -0.028 0.000 1.917 174 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 174 A C 2.356 179.939 177.584 -0.002 0.000 1.182 174 A CA 2.427 54.444 52.037 -0.034 0.000 0.633 174 A CB -1.261 17.709 19.000 -0.050 0.000 0.819 174 A HN 0.452 nan 8.150 nan 0.000 0.448 175 S N -0.658 115.056 115.700 0.023 0.000 2.359 175 S HA -0.189 4.279 4.470 -0.004 0.000 0.224 175 S C 2.073 176.679 174.600 0.010 0.000 1.035 175 S CA 1.788 60.001 58.200 0.021 0.000 1.018 175 S CB -0.303 62.917 63.200 0.034 0.000 0.876 175 S HN 0.608 nan 8.310 nan 0.000 0.448 176 K N 0.360 120.766 120.400 0.011 0.000 2.057 176 K HA 0.017 4.335 4.320 -0.004 0.000 0.206 176 K C 2.072 178.679 176.600 0.012 0.000 1.050 176 K CA 1.428 57.718 56.287 0.005 0.000 0.935 176 K CB -0.330 32.174 32.500 0.007 0.000 0.715 176 K HN 0.454 nan 8.250 nan 0.000 0.439 177 I N 0.991 121.585 120.570 0.039 0.000 2.252 177 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 177 I C 2.379 178.557 176.117 0.102 0.000 1.102 177 I CA 0.618 61.985 61.300 0.112 0.000 1.385 177 I CB -0.235 37.816 38.000 0.085 0.000 1.064 177 I HN 0.091 nan 8.210 nan 0.000 0.414 178 L N 1.126 122.370 121.223 0.036 0.000 2.046 178 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 178 L C 2.288 179.163 176.870 0.008 0.000 1.077 178 L CA 2.003 56.853 54.840 0.017 0.000 0.747 178 L CB -0.653 41.401 42.059 -0.008 0.000 0.896 178 L HN -0.020 nan 8.230 nan 0.000 0.432 179 K N -0.357 120.039 120.400 -0.007 0.000 2.148 179 K HA -0.099 4.219 4.320 -0.004 0.000 0.204 179 K C 2.170 178.737 176.600 -0.056 0.000 1.050 179 K CA 0.982 57.254 56.287 -0.025 0.000 0.942 179 K CB -0.202 32.284 32.500 -0.023 0.000 0.724 179 K HN 0.159 nan 8.250 nan 0.000 0.446 180 K N -0.439 119.904 120.400 -0.094 0.000 2.116 180 K HA -0.046 4.271 4.320 -0.004 0.000 0.203 180 K C 1.269 177.667 176.600 -0.337 0.000 1.052 180 K CA 1.178 57.325 56.287 -0.233 0.000 0.952 180 K CB 0.162 32.468 32.500 -0.323 0.000 0.729 180 K HN 0.334 nan 8.250 nan 0.000 0.446 181 H N -1.516 117.541 119.070 -0.021 0.000 2.729 181 H HA 0.206 4.762 4.556 0.001 0.000 0.263 181 H C 1.406 176.717 175.328 -0.027 0.000 0.961 181 H CA 0.321 56.355 56.048 -0.024 0.000 1.217 181 H CB 0.685 30.430 29.762 -0.028 0.000 1.447 181 H HN 0.105 nan 8.280 nan 0.000 0.496 182 M N 0.445 120.088 119.600 0.072 0.000 2.313 182 M HA 0.059 4.537 4.480 -0.004 0.000 0.273 182 M C 1.880 178.184 176.300 0.006 0.000 1.049 182 M CA 0.146 55.464 55.300 0.030 0.000 1.004 182 M CB 0.492 33.099 32.600 0.012 0.000 1.461 182 M HN 0.058 nan 8.290 nan 0.000 0.514 183 S N 0.285 115.983 115.700 -0.003 0.000 2.436 183 S HA 0.035 4.503 4.470 -0.004 0.000 0.228 183 S C 1.725 176.319 174.600 -0.010 0.000 1.014 183 S CA 0.532 58.725 58.200 -0.011 0.000 0.950 183 S CB -0.133 63.056 63.200 -0.019 0.000 0.784 183 S HN 0.310 nan 8.310 nan 0.000 0.504 184 K N 1.185 121.580 120.400 -0.008 0.000 2.487 184 K HA 0.153 4.471 4.320 -0.004 0.000 0.192 184 K C -0.295 176.304 176.600 -0.002 0.000 1.027 184 K CA 0.257 56.540 56.287 -0.006 0.000 1.054 184 K CB -0.126 32.370 32.500 -0.008 0.000 0.824 184 K HN 0.371 nan 8.250 nan 0.000 0.510 185 D N 1.459 121.859 120.400 0.000 0.000 2.454 185 D HA 0.095 4.733 4.640 -0.004 0.000 0.225 185 D C -1.634 174.665 176.300 -0.002 0.000 1.081 185 D CA -2.275 51.725 54.000 0.000 0.000 0.864 185 D CB 1.598 42.399 40.800 0.002 0.000 1.040 185 D HN -0.085 nan 8.370 nan 0.000 0.517 186 P HA -0.064 nan 4.420 nan 0.000 0.226 186 P C 1.186 178.485 177.300 -0.002 0.000 1.153 186 P CA 0.508 63.606 63.100 -0.002 0.000 0.777 186 P CB 0.441 32.140 31.700 -0.001 0.000 0.794 187 T N -1.126 113.427 114.554 -0.002 0.000 3.118 187 T HA -0.003 4.345 4.350 -0.004 0.000 0.260 187 T C 1.177 175.875 174.700 -0.003 0.000 1.139 187 T CA 1.261 63.359 62.100 -0.002 0.000 1.085 187 T CB -0.497 68.370 68.868 -0.002 0.000 0.934 187 T HN 0.073 nan 8.240 nan 0.000 0.518 188 T N 0.811 115.362 114.554 -0.005 0.000 3.331 188 T HA 0.254 4.602 4.350 -0.004 0.000 0.282 188 T C 1.308 176.002 174.700 -0.009 0.000 1.010 188 T CA -0.295 61.801 62.100 -0.008 0.000 0.928 188 T CB 0.093 68.955 68.868 -0.010 0.000 1.154 188 T HN 0.330 nan 8.240 nan 0.000 0.516 189 Q N 0.637 120.433 119.800 -0.007 0.000 2.002 189 Q HA -0.049 4.289 4.340 -0.004 0.000 0.204 189 Q C 1.756 177.750 176.000 -0.009 0.000 0.988 189 Q CA 1.279 57.078 55.803 -0.007 0.000 0.843 189 Q CB 0.053 28.788 28.738 -0.004 0.000 0.908 189 Q HN 0.156 nan 8.270 nan 0.000 0.420 190 K N 0.503 120.900 120.400 -0.006 0.000 2.525 190 K HA -0.040 4.278 4.320 -0.004 0.000 0.192 190 K C 1.741 178.334 176.600 -0.013 0.000 1.029 190 K CA 0.281 56.565 56.287 -0.005 0.000 1.029 190 K CB 0.050 32.552 32.500 0.003 0.000 0.814 190 K HN 0.142 nan 8.250 nan 0.000 0.503 191 L N 1.369 122.582 121.223 -0.018 0.000 2.127 191 L HA -0.029 4.309 4.340 -0.004 0.000 0.203 191 L C 2.319 179.160 176.870 -0.047 0.000 1.080 191 L CA 1.398 56.219 54.840 -0.031 0.000 0.768 191 L CB -0.274 41.768 42.059 -0.029 0.000 0.924 191 L HN 0.089 nan 8.230 nan 0.000 0.444 192 R N -1.061 119.417 120.500 -0.037 0.000 2.115 192 R HA -0.036 4.302 4.340 -0.004 0.000 0.226 192 R C 1.658 177.936 176.300 -0.037 0.000 1.100 192 R CA 1.698 57.775 56.100 -0.038 0.000 0.980 192 R CB -0.772 29.512 30.300 -0.026 0.000 0.875 192 R HN 0.290 nan 8.270 nan 0.000 0.445 193 N N 0.522 119.204 118.700 -0.030 0.000 2.354 193 N HA -0.078 4.660 4.740 -0.004 0.000 0.179 193 N C 0.697 176.184 175.510 -0.039 0.000 1.021 193 N CA 1.265 54.298 53.050 -0.027 0.000 0.887 193 N CB 0.020 38.497 38.487 -0.016 0.000 0.974 193 N HN 0.271 nan 8.380 nan 0.000 0.437 194 D N -0.031 120.338 120.400 -0.052 0.000 2.123 194 D HA -0.010 4.628 4.640 -0.004 0.000 0.200 194 D C 1.813 178.026 176.300 -0.144 0.000 0.976 194 D CA 0.637 54.583 54.000 -0.090 0.000 0.831 194 D CB -0.135 40.609 40.800 -0.092 0.000 0.974 194 D HN 0.215 nan 8.370 nan 0.000 0.469 195 L N 0.090 121.242 121.223 -0.119 0.000 2.141 195 L HA -0.078 4.260 4.340 -0.004 0.000 0.209 195 L C 2.389 179.219 176.870 -0.067 0.000 1.094 195 L CA 0.468 55.240 54.840 -0.113 0.000 0.763 195 L CB -0.230 41.771 42.059 -0.097 0.000 0.908 195 L HN 0.039 nan 8.230 nan 0.000 0.437 196 L N -0.381 120.812 121.223 -0.050 0.000 2.046 196 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 196 L C 2.094 178.945 176.870 -0.032 0.000 1.077 196 L CA 1.662 56.484 54.840 -0.030 0.000 0.747 196 L CB -0.532 41.512 42.059 -0.025 0.000 0.896 196 L HN 0.353 nan 8.230 nan 0.000 0.432 197 N N -0.212 118.463 118.700 -0.042 0.000 2.270 197 N HA -0.109 4.629 4.740 -0.004 0.000 0.181 197 N C 1.922 177.408 175.510 -0.040 0.000 1.016 197 N CA 0.750 53.779 53.050 -0.035 0.000 0.870 197 N CB 0.032 38.505 38.487 -0.023 0.000 0.979 197 N HN 0.259 nan 8.380 nan 0.000 0.431 198 I N 0.947 121.478 120.570 -0.065 0.000 2.226 198 I HA -0.235 3.932 4.170 -0.004 0.000 0.245 198 I C 1.922 178.042 176.117 0.004 0.000 1.100 198 I CA 1.093 62.363 61.300 -0.050 0.000 1.374 198 I CB -0.126 37.799 38.000 -0.124 0.000 1.057 198 I HN 0.140 nan 8.210 nan 0.000 0.413 199 I N 0.022 120.606 120.570 0.024 0.000 2.252 199 I HA -0.260 3.907 4.170 -0.004 0.000 0.245 199 I C 2.671 178.736 176.117 -0.087 0.000 1.102 199 I CA 0.920 62.272 61.300 0.086 0.000 1.385 199 I CB -0.284 37.782 38.000 0.110 0.000 1.064 199 I HN 0.129 nan 8.210 nan 0.000 0.414 200 R N 1.438 121.895 120.500 -0.071 0.000 2.096 200 R HA -0.143 4.195 4.340 -0.004 0.000 0.235 200 R C 1.630 177.846 176.300 -0.139 0.000 1.127 200 R CA 1.562 57.603 56.100 -0.098 0.000 0.968 200 R CB -0.301 29.965 30.300 -0.057 0.000 0.861 200 R HN 0.443 nan 8.270 nan 0.000 0.440 201 E N 0.382 120.511 120.200 -0.119 0.000 2.481 201 E HA 0.076 4.424 4.350 -0.004 0.000 0.198 201 E C -0.360 176.143 176.600 -0.163 0.000 1.027 201 E CA -0.149 56.183 56.400 -0.113 0.000 0.900 201 E CB 0.442 30.114 29.700 -0.047 0.000 0.993 201 E HN 0.068 nan 8.360 nan 0.000 0.482 202 K N 0.972 121.206 120.400 -0.277 0.000 3.096 202 K HA -0.234 4.084 4.320 -0.004 0.000 0.266 202 K C -0.648 175.941 176.600 -0.019 0.000 1.043 202 K CA 0.419 56.494 56.287 -0.354 0.000 0.758 202 K CB -2.503 29.697 32.500 -0.500 0.000 1.260 202 K HN 0.320 nan 8.250 nan 0.000 0.481 203 N N 1.423 120.146 118.700 0.040 0.000 2.968 203 N HA 0.104 4.842 4.740 -0.004 0.000 0.271 203 N C 1.264 176.857 175.510 0.138 0.000 1.174 203 N CA -0.232 52.872 53.050 0.089 0.000 1.096 203 N CB 0.183 38.735 38.487 0.108 0.000 1.403 203 N HN 0.222 nan 8.380 nan 0.000 0.522 204 L N 1.060 122.369 121.223 0.144 0.000 2.362 204 L HA -0.080 4.258 4.340 -0.004 0.000 0.219 204 L C 2.188 179.125 176.870 0.111 0.000 1.134 204 L CA 0.543 55.462 54.840 0.131 0.000 0.807 204 L CB -0.297 41.834 42.059 0.121 0.000 0.927 204 L HN 0.500 nan 8.230 nan 0.000 0.447 205 A N -1.847 121.035 122.820 0.103 0.000 2.169 205 A HA -0.099 4.219 4.320 -0.004 0.000 0.212 205 A C 1.112 178.751 177.584 0.092 0.000 1.153 205 A CA 0.032 52.116 52.037 0.079 0.000 0.756 205 A CB -0.573 18.457 19.000 0.050 0.000 0.813 205 A HN 0.335 nan 8.150 nan 0.000 0.471 206 H N 0.681 119.770 119.070 0.032 0.000 3.001 206 H HA 0.045 4.599 4.556 -0.003 0.000 0.334 206 H C -1.751 173.596 175.328 0.032 0.000 1.034 206 H CA -1.059 55.005 56.048 0.027 0.000 1.420 206 H CB 0.976 30.753 29.762 0.025 0.000 1.405 206 H HN 0.012 nan 8.280 nan 0.000 0.593 207 P HA -0.190 nan 4.420 nan 0.000 0.217 207 P C 1.707 179.131 177.300 0.206 0.000 1.148 207 P CA 0.883 64.014 63.100 0.052 0.000 0.828 207 P CB 0.298 31.956 31.700 -0.070 0.000 0.783 208 V N -0.647 119.530 119.914 0.439 0.000 2.407 208 V HA -0.199 3.918 4.120 -0.004 0.000 0.248 208 V C 2.188 178.381 176.094 0.164 0.000 1.055 208 V CA 1.504 63.950 62.300 0.243 0.000 1.049 208 V CB -0.851 31.035 31.823 0.105 0.000 0.662 208 V HN 0.055 nan 8.190 nan 0.000 0.455 209 I N -0.659 120.008 120.570 0.163 0.000 2.339 209 I HA -0.124 4.044 4.170 -0.004 0.000 0.245 209 I C 2.418 178.626 176.117 0.151 0.000 1.096 209 I CA 1.286 62.652 61.300 0.110 0.000 1.408 209 I CB -1.229 36.820 38.000 0.081 0.000 1.092 209 I HN 0.319 nan 8.210 nan 0.000 0.423 210 Q N 1.283 121.165 119.800 0.136 0.000 2.170 210 Q HA -0.109 4.228 4.340 -0.004 0.000 0.203 210 Q C 1.482 177.549 176.000 0.111 0.000 0.976 210 Q CA 1.398 57.266 55.803 0.108 0.000 0.858 210 Q CB 0.031 28.816 28.738 0.078 0.000 0.907 210 Q HN 0.414 nan 8.270 nan 0.000 0.433 211 N N -0.607 118.169 118.700 0.126 0.000 2.270 211 N HA 0.006 4.744 4.740 -0.004 0.000 0.198 211 N C -0.770 174.819 175.510 0.132 0.000 1.117 211 N CA -0.036 53.076 53.050 0.104 0.000 0.845 211 N CB 0.194 38.730 38.487 0.082 0.000 0.980 211 N HN 0.140 nan 8.380 nan 0.000 0.486 212 F N 2.231 122.203 119.950 0.037 0.000 2.504 212 F HA 0.126 4.651 4.527 -0.003 0.000 0.369 212 F C 0.599 176.433 175.800 0.056 0.000 1.082 212 F CA -0.663 57.357 58.000 0.034 0.000 1.216 212 F CB 0.729 39.741 39.000 0.020 0.000 1.108 212 F HN -0.253 nan 8.300 nan 0.000 0.554 213 S N 6.381 121.695 115.700 -0.644 0.000 2.448 213 S HA 0.175 4.643 4.470 -0.004 0.000 0.320 213 S C 0.523 174.707 174.600 -0.694 0.000 1.071 213 S CA -0.572 57.353 58.200 -0.458 0.000 1.113 213 S CB 0.130 63.188 63.200 -0.236 0.000 0.972 213 S HN 0.753 nan 8.310 nan 0.000 0.465 214 Y N 4.122 124.114 120.300 -0.513 0.000 2.293 214 Y HA -0.013 4.534 4.550 -0.004 0.000 0.291 214 Y C 2.091 177.936 175.900 -0.091 0.000 1.137 214 Y CA 2.077 60.032 58.100 -0.243 0.000 1.202 214 Y CB -0.003 38.455 38.460 -0.005 0.000 0.990 214 Y HN 0.822 nan 8.280 nan 0.000 0.537 215 E N -0.509 119.646 120.200 -0.076 0.000 2.051 215 E HA -0.162 4.186 4.350 -0.004 0.000 0.192 215 E C 2.053 178.576 176.600 -0.127 0.000 0.991 215 E CA 2.352 58.702 56.400 -0.083 0.000 0.799 215 E CB -0.574 29.112 29.700 -0.024 0.000 0.748 215 E HN 0.350 nan 8.360 nan 0.000 0.449 216 T N 0.590 115.064 114.554 -0.134 0.000 2.788 216 T HA -0.140 4.208 4.350 -0.004 0.000 0.268 216 T C 1.421 176.064 174.700 -0.095 0.000 1.044 216 T CA 1.274 63.312 62.100 -0.104 0.000 1.139 216 T CB -0.561 68.246 68.868 -0.102 0.000 0.867 216 T HN 0.278 nan 8.240 nan 0.000 0.454 217 F N 2.248 122.008 119.950 -0.318 0.000 2.075 217 F HA -0.136 4.389 4.527 -0.004 0.000 0.297 217 F C 2.406 178.065 175.800 -0.235 0.000 1.113 217 F CA 1.384 59.209 58.000 -0.290 0.000 1.218 217 F CB -0.807 37.947 39.000 -0.409 0.000 0.984 217 F HN 0.142 nan 8.300 nan 0.000 0.472 218 Q N -0.241 119.200 119.800 -0.599 0.000 2.045 218 Q HA -0.269 4.069 4.340 -0.004 0.000 0.206 218 Q C 2.162 178.104 176.000 -0.096 0.000 0.991 218 Q CA 1.952 57.499 55.803 -0.427 0.000 0.851 218 Q CB -0.528 28.060 28.738 -0.249 0.000 0.911 218 Q HN 0.481 nan 8.270 nan 0.000 0.418 219 Q N 0.761 120.530 119.800 -0.052 0.000 2.170 219 Q HA -0.104 4.234 4.340 -0.004 0.000 0.203 219 Q C 1.823 177.803 176.000 -0.032 0.000 0.976 219 Q CA 1.197 57.013 55.803 0.022 0.000 0.858 219 Q CB -0.144 28.587 28.738 -0.012 0.000 0.907 219 Q HN 0.352 nan 8.270 nan 0.000 0.433 220 K N -0.370 119.976 120.400 -0.090 0.000 2.057 220 K HA -0.029 4.288 4.320 -0.004 0.000 0.206 220 K C 2.013 178.570 176.600 -0.072 0.000 1.050 220 K CA 0.815 57.066 56.287 -0.061 0.000 0.935 220 K CB 0.024 32.501 32.500 -0.037 0.000 0.715 220 K HN 0.143 nan 8.250 nan 0.000 0.439 221 M N 0.588 120.062 119.600 -0.211 0.000 2.175 221 M HA -0.122 4.356 4.480 -0.004 0.000 0.264 221 M C 2.226 178.469 176.300 -0.095 0.000 1.063 221 M CA 1.099 56.288 55.300 -0.186 0.000 1.119 221 M CB -0.935 31.399 32.600 -0.444 0.000 1.377 221 M HN 0.123 nan 8.290 nan 0.000 0.415 222 L N 0.577 121.713 121.223 -0.145 0.000 2.017 222 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 222 L C 2.458 179.277 176.870 -0.086 0.000 1.073 222 L CA 1.875 56.605 54.840 -0.183 0.000 0.745 222 L CB -0.559 41.420 42.059 -0.132 0.000 0.894 222 L HN 0.194 nan 8.230 nan 0.000 0.432 223 R N -1.410 119.070 120.500 -0.033 0.000 2.105 223 R HA -0.204 4.133 4.340 -0.004 0.000 0.239 223 R C 2.258 178.555 176.300 -0.006 0.000 1.135 223 R CA 1.826 57.914 56.100 -0.021 0.000 0.967 223 R CB -0.728 29.571 30.300 -0.002 0.000 0.861 223 R HN 0.454 nan 8.270 nan 0.000 0.442 224 F N 1.537 121.437 119.950 -0.083 0.000 2.084 224 F HA -0.119 4.406 4.527 -0.004 0.000 0.296 224 F C 1.885 177.660 175.800 -0.042 0.000 1.111 224 F CA 1.323 59.283 58.000 -0.067 0.000 1.224 224 F CB -0.389 38.593 39.000 -0.029 0.000 0.991 224 F HN -0.138 nan 8.300 nan 0.000 0.471 225 L N 0.321 121.440 121.223 -0.173 0.000 2.042 225 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 225 L C 2.451 179.238 176.870 -0.138 0.000 1.076 225 L CA 1.834 56.556 54.840 -0.197 0.000 0.749 225 L CB -0.837 41.192 42.059 -0.049 0.000 0.893 225 L HN 0.210 nan 8.230 nan 0.000 0.432 226 E N -0.240 119.887 120.200 -0.122 0.000 2.153 226 E HA -0.198 4.150 4.350 -0.004 0.000 0.194 226 E C 2.253 178.778 176.600 -0.125 0.000 0.988 226 E CA 1.388 57.741 56.400 -0.079 0.000 0.811 226 E CB -0.084 29.565 29.700 -0.085 0.000 0.746 226 E HN 0.531 nan 8.360 nan 0.000 0.466 227 S N 0.463 116.003 115.700 -0.266 0.000 2.469 227 S HA -0.160 4.308 4.470 -0.004 0.000 0.238 227 S C 1.349 175.690 174.600 -0.431 0.000 0.998 227 S CA 0.868 58.853 58.200 -0.358 0.000 0.957 227 S CB -0.223 62.699 63.200 -0.465 0.000 0.764 227 S HN 0.321 nan 8.310 nan 0.000 0.514 228 H N 0.289 119.290 119.070 -0.115 0.000 2.542 228 H HA 0.501 5.055 4.556 -0.003 0.000 0.283 228 H C -0.029 175.318 175.328 0.031 0.000 1.059 228 H CA -0.164 55.871 56.048 -0.021 0.000 1.162 228 H CB 0.144 29.934 29.762 0.048 0.000 1.539 228 H HN 0.391 nan 8.280 nan 0.000 0.543 229 L N 0.513 121.792 121.223 0.093 0.000 2.333 229 L HA 0.229 4.567 4.340 -0.004 0.000 0.269 229 L C 0.481 177.391 176.870 0.068 0.000 1.010 229 L CA -1.085 53.817 54.840 0.103 0.000 0.818 229 L CB 2.011 44.182 42.059 0.188 0.000 1.306 229 L HN -0.022 nan 8.230 nan 0.000 0.430 230 D N 0.374 120.815 120.400 0.068 0.000 2.390 230 D HA -0.090 4.548 4.640 -0.004 0.000 0.236 230 D C 0.132 176.480 176.300 0.081 0.000 1.189 230 D CA 0.437 54.472 54.000 0.059 0.000 0.887 230 D CB 1.043 41.877 40.800 0.057 0.000 1.198 230 D HN 0.509 nan 8.370 nan 0.000 0.444 231 D N 0.338 120.776 120.400 0.063 0.000 2.389 231 D HA 0.118 4.756 4.640 -0.004 0.000 0.206 231 D C -0.033 176.320 176.300 0.088 0.000 1.055 231 D CA -0.085 53.956 54.000 0.069 0.000 0.856 231 D CB 0.293 41.117 40.800 0.040 0.000 0.957 231 D HN 0.496 nan 8.370 nan 0.000 0.509 232 A N 1.540 124.407 122.820 0.078 0.000 2.587 232 A HA -0.101 4.216 4.320 -0.004 0.000 0.233 232 A C 0.511 178.135 177.584 0.067 0.000 1.049 232 A CA 0.377 52.453 52.037 0.065 0.000 0.754 232 A CB 0.066 19.100 19.000 0.057 0.000 0.977 232 A HN 0.213 nan 8.150 nan 0.000 0.509 233 E N 3.283 123.489 120.200 0.010 0.000 2.316 233 E HA 0.231 4.579 4.350 -0.004 0.000 0.275 233 E C -1.962 174.584 176.600 -0.090 0.000 1.029 233 E CA -1.720 54.620 56.400 -0.100 0.000 0.871 233 E CB 0.515 30.161 29.700 -0.090 0.000 1.022 233 E HN 0.542 nan 8.360 nan 0.000 0.418 234 P HA -0.122 nan 4.420 nan 0.000 0.266 234 P C 0.040 177.325 177.300 -0.026 0.000 1.195 234 P CA 0.091 63.184 63.100 -0.012 0.000 0.768 234 P CB 0.543 32.267 31.700 0.041 0.000 0.838 235 Y N 3.027 123.212 120.300 -0.190 0.000 2.114 235 Y HA -0.245 4.303 4.550 -0.004 0.000 0.282 235 Y C 2.047 177.727 175.900 -0.368 0.000 1.165 235 Y CA 1.849 59.727 58.100 -0.369 0.000 1.148 235 Y CB -0.898 37.119 38.460 -0.739 0.000 0.972 235 Y HN 0.144 nan 8.280 nan 0.000 0.504 236 L N -0.729 120.273 121.223 -0.367 0.000 2.131 236 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 236 L C 2.323 178.949 176.870 -0.408 0.000 1.092 236 L CA 1.354 55.911 54.840 -0.472 0.000 0.759 236 L CB -1.282 40.501 42.059 -0.459 0.000 0.903 236 L HN 0.369 nan 8.230 nan 0.000 0.435 237 L N -1.555 119.561 121.223 -0.179 0.000 2.156 237 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 237 L C 2.296 179.064 176.870 -0.170 0.000 1.095 237 L CA 1.687 56.477 54.840 -0.084 0.000 0.770 237 L CB -0.754 41.309 42.059 0.006 0.000 0.914 237 L HN 0.200 nan 8.230 nan 0.000 0.439 238 T N -0.435 113.982 114.554 -0.229 0.000 2.708 238 T HA -0.160 4.188 4.350 -0.004 0.000 0.266 238 T C 1.904 176.440 174.700 -0.273 0.000 1.037 238 T CA 1.741 63.708 62.100 -0.221 0.000 1.146 238 T CB -0.154 68.586 68.868 -0.214 0.000 0.865 238 T HN 0.174 nan 8.240 nan 0.000 0.435 239 M N 1.027 120.368 119.600 -0.432 0.000 2.213 239 M HA 0.087 4.564 4.480 -0.004 0.000 0.263 239 M C 2.688 178.829 176.300 -0.264 0.000 1.062 239 M CA 1.005 56.065 55.300 -0.399 0.000 1.105 239 M CB -1.515 30.744 32.600 -0.569 0.000 1.385 239 M HN 0.302 nan 8.290 nan 0.000 0.417 240 A N 0.222 122.892 122.820 -0.251 0.000 1.873 240 A HA -0.176 4.142 4.320 -0.004 0.000 0.215 240 A C 2.275 179.787 177.584 -0.120 0.000 1.186 240 A CA 1.630 53.561 52.037 -0.176 0.000 0.616 240 A CB -0.543 18.356 19.000 -0.170 0.000 0.823 240 A HN 0.450 nan 8.150 nan 0.000 0.442 241 K N -0.160 120.174 120.400 -0.109 0.000 2.113 241 K HA -0.191 4.126 4.320 -0.004 0.000 0.208 241 K C 2.130 178.684 176.600 -0.076 0.000 1.047 241 K CA 1.809 58.051 56.287 -0.076 0.000 0.928 241 K CB -0.175 32.285 32.500 -0.068 0.000 0.716 241 K HN 0.434 nan 8.250 nan 0.000 0.446 242 K N 0.359 120.699 120.400 -0.100 0.000 1.984 242 K HA -0.095 4.223 4.320 -0.004 0.000 0.209 242 K C 2.194 178.749 176.600 -0.076 0.000 1.046 242 K CA 1.198 57.433 56.287 -0.087 0.000 0.934 242 K CB -0.220 32.216 32.500 -0.107 0.000 0.717 242 K HN 0.117 nan 8.250 nan 0.000 0.438 243 A N 1.420 124.186 122.820 -0.090 0.000 2.093 243 A HA -0.173 4.145 4.320 -0.004 0.000 0.222 243 A C 1.922 179.473 177.584 -0.055 0.000 1.162 243 A CA 1.243 53.236 52.037 -0.073 0.000 0.655 243 A CB -0.536 18.413 19.000 -0.084 0.000 0.805 243 A HN 0.213 nan 8.150 nan 0.000 0.461 244 L N -1.306 119.885 121.223 -0.053 0.000 2.395 244 L HA -0.076 4.262 4.340 -0.004 0.000 0.218 244 L C 2.120 178.971 176.870 -0.032 0.000 1.130 244 L CA 1.130 55.947 54.840 -0.039 0.000 0.826 244 L CB -0.661 41.376 42.059 -0.035 0.000 0.941 244 L HN 0.504 nan 8.230 nan 0.000 0.451 245 K N -0.189 120.190 120.400 -0.036 0.000 1.975 245 K HA -0.143 4.175 4.320 -0.004 0.000 0.224 245 K C 2.171 178.756 176.600 -0.025 0.000 1.038 245 K CA 1.691 57.961 56.287 -0.030 0.000 1.009 245 K CB -0.254 32.227 32.500 -0.032 0.000 0.750 245 K HN 0.040 nan 8.250 nan 0.000 0.445 246 S N 1.020 116.705 115.700 -0.026 0.000 2.427 246 S HA -0.222 4.245 4.470 -0.004 0.000 0.231 246 S C 1.019 175.608 174.600 -0.019 0.000 1.045 246 S CA 1.404 59.591 58.200 -0.021 0.000 1.154 246 S CB -0.572 62.614 63.200 -0.022 0.000 1.093 246 S HN 0.453 nan 8.310 nan 0.000 0.422 247 E N 0.000 120.187 120.200 -0.021 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 247 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 247 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440