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 2pin_1_A DATA FIRST_RESID 210 DATA SEQUENCE HKPEPTDEEW ELIKTVTEAH VATNAQGSHW KQKRKFLPED IGQAPXXXXX DATA SEQUENCE XGGKVDLEAF SHFTKIITPA ITRVVDFAKK LPMFCELPCE DQIILLKGCC DATA SEQUENCE MEIMSLRAAV RYDPESETLT LNGEMAVTRG QLKNGGLGVV SDAIFRLGMS DATA SEQUENCE LSSFNLDDTE VALLQAVLLM SSDRPGLACV ERIEKYQDSF LLAFEHYINY DATA SEQUENCE RKHHVTHFWP KLLMKVTDLR MIGACHASRF LHMKVECPTE LFPPLFLEVF DATA SEQUENCE E 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 210 H HA 0.000 nan 4.556 nan 0.000 0.296 210 H C 0.000 175.303 175.328 -0.042 0.000 0.993 210 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 210 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 211 K N 2.706 123.132 120.400 0.043 0.000 2.414 211 K HA 0.122 4.445 4.320 0.005 0.000 0.272 211 K C -2.277 174.296 176.600 -0.044 0.000 0.993 211 K CA -1.256 55.017 56.287 -0.023 0.000 0.964 211 K CB 0.166 32.625 32.500 -0.068 0.000 0.925 211 K HN 0.374 nan 8.250 nan 0.000 0.487 212 P HA 0.118 nan 4.420 nan 0.000 0.276 212 P C -0.566 176.545 177.300 -0.315 0.000 1.235 212 P CA 0.010 62.968 63.100 -0.238 0.000 0.772 212 P CB 0.890 32.380 31.700 -0.350 0.000 0.871 213 E N 4.231 124.299 120.200 -0.221 0.000 2.250 213 E HA 0.338 4.691 4.350 0.005 0.000 0.265 213 E C -2.137 174.354 176.600 -0.180 0.000 1.033 213 E CA -2.321 54.017 56.400 -0.104 0.000 0.888 213 E CB 0.343 30.095 29.700 0.086 0.000 1.151 213 E HN 0.429 nan 8.360 nan 0.000 0.412 214 P HA -0.076 nan 4.420 nan 0.000 0.264 214 P C 0.086 177.284 177.300 -0.169 0.000 1.193 214 P CA 0.200 63.158 63.100 -0.236 0.000 0.763 214 P CB 0.344 31.527 31.700 -0.862 0.000 0.810 215 T N -0.138 114.412 114.554 -0.007 0.000 2.698 215 T HA 0.073 4.425 4.350 0.005 0.000 0.295 215 T C 1.061 175.864 174.700 0.171 0.000 1.007 215 T CA -0.220 61.929 62.100 0.082 0.000 0.980 215 T CB 0.203 69.120 68.868 0.081 0.000 1.036 215 T HN 0.257 nan 8.240 nan 0.000 0.526 216 D N 0.507 121.030 120.400 0.205 0.000 2.117 216 D HA -0.069 4.574 4.640 0.005 0.000 0.197 216 D C 2.026 178.442 176.300 0.194 0.000 0.987 216 D CA 1.332 55.478 54.000 0.245 0.000 0.829 216 D CB -0.278 40.609 40.800 0.145 0.000 0.961 216 D HN 0.705 nan 8.370 nan 0.000 0.460 217 E N 1.012 121.282 120.200 0.115 0.000 2.106 217 E HA -0.108 4.244 4.350 0.005 0.000 0.192 217 E C 1.927 178.565 176.600 0.064 0.000 0.984 217 E CA 0.709 57.155 56.400 0.077 0.000 0.806 217 E CB -0.221 29.506 29.700 0.044 0.000 0.750 217 E HN 0.429 nan 8.360 nan 0.000 0.458 218 E N -0.596 119.625 120.200 0.034 0.000 2.208 218 E HA -0.120 4.232 4.350 0.005 0.000 0.193 218 E C 1.577 178.159 176.600 -0.031 0.000 0.988 218 E CA 0.523 56.899 56.400 -0.039 0.000 0.828 218 E CB -0.176 29.461 29.700 -0.105 0.000 0.763 218 E HN 0.383 nan 8.360 nan 0.000 0.478 219 W N 1.494 122.814 121.300 0.033 0.000 2.388 219 W HA -0.115 4.548 4.660 0.005 0.000 0.294 219 W C 2.293 178.814 176.519 0.004 0.000 1.212 219 W CA 0.253 57.605 57.345 0.013 0.000 1.271 219 W CB 0.322 29.782 29.460 -0.000 0.000 1.126 219 W HN -0.004 nan 8.180 nan 0.000 0.535 220 E N -0.086 120.261 120.200 0.245 0.000 2.152 220 E HA -0.168 4.185 4.350 0.005 0.000 0.192 220 E C 2.026 178.687 176.600 0.103 0.000 0.983 220 E CA 0.838 57.325 56.400 0.144 0.000 0.818 220 E CB -0.700 29.059 29.700 0.098 0.000 0.758 220 E HN 0.277 nan 8.360 nan 0.000 0.467 221 L N 0.866 122.139 121.223 0.084 0.000 2.072 221 L HA -0.048 4.294 4.340 0.005 0.000 0.205 221 L C 2.158 179.082 176.870 0.091 0.000 1.079 221 L CA 1.245 56.127 54.840 0.069 0.000 0.752 221 L CB -0.403 41.671 42.059 0.026 0.000 0.906 221 L HN 0.009 nan 8.230 nan 0.000 0.436 222 I N -0.241 120.368 120.570 0.066 0.000 2.264 222 I HA -0.330 3.842 4.170 0.005 0.000 0.248 222 I C 2.569 178.717 176.117 0.052 0.000 1.111 222 I CA 1.658 62.965 61.300 0.011 0.000 1.382 222 I CB -0.384 37.587 38.000 -0.048 0.000 1.060 222 I HN 0.355 nan 8.210 nan 0.000 0.418 223 K N 0.576 121.045 120.400 0.114 0.000 2.057 223 K HA -0.169 4.154 4.320 0.005 0.000 0.206 223 K C 2.047 178.683 176.600 0.060 0.000 1.050 223 K CA 1.925 58.268 56.287 0.094 0.000 0.935 223 K CB -0.107 32.453 32.500 0.100 0.000 0.715 223 K HN 0.191 nan 8.250 nan 0.000 0.439 224 T N 1.388 115.975 114.554 0.056 0.000 2.622 224 T HA -0.145 4.207 4.350 0.005 0.000 0.266 224 T C 1.909 176.621 174.700 0.020 0.000 1.047 224 T CA 2.020 64.140 62.100 0.032 0.000 1.159 224 T CB -0.418 68.468 68.868 0.031 0.000 0.863 224 T HN 0.306 nan 8.240 nan 0.000 0.422 225 V N 0.481 120.412 119.914 0.028 0.000 2.343 225 V HA -0.165 3.958 4.120 0.005 0.000 0.247 225 V C 2.396 178.554 176.094 0.106 0.000 1.051 225 V CA 2.120 64.427 62.300 0.011 0.000 1.036 225 V CB -1.826 29.976 31.823 -0.035 0.000 0.654 225 V HN 0.394 nan 8.190 nan 0.000 0.451 226 T N 0.705 115.295 114.554 0.060 0.000 2.674 226 T HA -0.165 4.187 4.350 0.005 0.000 0.265 226 T C 1.844 176.613 174.700 0.114 0.000 1.039 226 T CA 2.155 64.304 62.100 0.081 0.000 1.150 226 T CB -0.393 68.497 68.868 0.036 0.000 0.864 226 T HN 0.708 nan 8.240 nan 0.000 0.427 227 E N 1.130 121.376 120.200 0.077 0.000 2.150 227 E HA -0.028 4.325 4.350 0.005 0.000 0.193 227 E C 2.517 179.160 176.600 0.072 0.000 0.985 227 E CA 0.844 57.278 56.400 0.057 0.000 0.814 227 E CB -0.196 29.526 29.700 0.036 0.000 0.752 227 E HN 0.482 nan 8.360 nan 0.000 0.466 228 A N 1.232 124.112 122.820 0.101 0.000 1.930 228 A HA -0.217 4.105 4.320 0.005 0.000 0.217 228 A C 1.980 179.762 177.584 0.330 0.000 1.175 228 A CA 1.829 53.941 52.037 0.124 0.000 0.627 228 A CB -0.604 18.370 19.000 -0.043 0.000 0.815 228 A HN 0.273 nan 8.150 nan 0.000 0.443 229 H N -0.253 118.988 119.070 0.285 0.000 2.363 229 H HA -0.022 4.537 4.556 0.005 0.000 0.301 229 H C 1.788 177.116 175.328 0.000 0.000 1.074 229 H CA 1.858 57.961 56.048 0.091 0.000 1.354 229 H CB -0.324 29.394 29.762 -0.073 0.000 1.397 229 H HN 0.099 nan 8.280 nan 0.000 0.516 230 V N 0.765 120.609 119.914 -0.117 0.000 2.407 230 V HA -0.226 3.897 4.120 0.005 0.000 0.248 230 V C 2.673 178.695 176.094 -0.120 0.000 1.055 230 V CA 1.703 63.896 62.300 -0.178 0.000 1.049 230 V CB -1.234 30.558 31.823 -0.052 0.000 0.662 230 V HN 0.672 nan 8.190 nan 0.000 0.455 231 A N 0.253 123.047 122.820 -0.043 0.000 2.119 231 A HA -0.104 4.218 4.320 0.005 0.000 0.217 231 A C 2.120 179.684 177.584 -0.032 0.000 1.153 231 A CA 1.793 53.815 52.037 -0.025 0.000 0.692 231 A CB -0.503 18.498 19.000 0.003 0.000 0.799 231 A HN 0.638 nan 8.150 nan 0.000 0.458 232 T N -3.798 110.730 114.554 -0.043 0.000 3.132 232 T HA 0.272 4.624 4.350 0.005 0.000 0.274 232 T C 0.066 174.692 174.700 -0.124 0.000 1.011 232 T CA -0.385 61.691 62.100 -0.040 0.000 0.899 232 T CB -0.455 68.444 68.868 0.052 0.000 1.089 232 T HN 0.353 nan 8.240 nan 0.000 0.543 233 N N 0.350 118.922 118.700 -0.215 0.000 2.319 233 N HA 0.603 5.346 4.740 0.005 0.000 0.305 233 N C -0.999 174.412 175.510 -0.166 0.000 1.103 233 N CA -0.726 52.162 53.050 -0.271 0.000 0.815 233 N CB 1.710 39.856 38.487 -0.569 0.000 1.288 233 N HN 0.260 nan 8.380 nan 0.000 0.493 234 A N 2.506 125.247 122.820 -0.131 0.000 2.798 234 A HA 0.229 4.552 4.320 0.005 0.000 0.316 234 A C 0.054 177.628 177.584 -0.015 0.000 1.506 234 A CA 0.077 52.077 52.037 -0.061 0.000 1.162 234 A CB 0.198 19.169 19.000 -0.048 0.000 1.138 234 A HN 0.710 nan 8.150 nan 0.000 0.532 235 Q N 0.350 120.175 119.800 0.043 0.000 2.389 235 Q HA 0.332 4.674 4.340 0.005 0.000 0.430 235 Q C 1.010 177.063 176.000 0.089 0.000 0.548 235 Q CA 0.441 56.329 55.803 0.142 0.000 0.974 235 Q CB -0.065 28.749 28.738 0.127 0.000 1.259 235 Q HN 1.418 nan 8.270 nan 0.000 0.307 236 G N 1.308 110.147 108.800 0.065 0.000 2.256 236 G HA2 -0.291 3.671 3.960 0.005 0.000 0.279 236 G HA3 -0.291 3.671 3.960 0.005 0.000 0.279 236 G C 0.383 175.315 174.900 0.053 0.000 0.998 236 G CA 1.712 46.837 45.100 0.042 0.000 0.720 236 G HN 0.516 nan 8.290 nan 0.000 0.521 237 S N -1.187 114.565 115.700 0.086 0.000 2.967 237 S HA 0.316 4.788 4.470 0.005 0.000 0.236 237 S C -0.055 174.646 174.600 0.168 0.000 0.804 237 S CA 0.847 59.104 58.200 0.095 0.000 1.223 237 S CB -0.193 63.052 63.200 0.074 0.000 1.268 237 S HN 1.529 nan 8.310 nan 0.000 0.573 238 H N 1.353 120.443 119.070 0.034 0.000 3.784 238 H HA -0.113 4.445 4.556 0.005 0.000 0.307 238 H C 0.388 175.688 175.328 -0.045 0.000 0.816 238 H CA 1.170 57.175 56.048 -0.072 0.000 0.907 238 H CB -1.029 28.665 29.762 -0.114 0.000 1.406 238 H HN 0.683 nan 8.280 nan 0.000 0.331 239 W N 4.684 126.133 121.300 0.247 0.000 3.047 239 W HA 0.146 4.809 4.660 0.004 0.000 0.250 239 W C 1.044 177.605 176.519 0.071 0.000 1.314 239 W CA 0.244 57.652 57.345 0.105 0.000 1.540 239 W CB -0.219 29.267 29.460 0.044 0.000 1.127 239 W HN 0.366 nan 8.180 nan 0.000 0.679 240 K N 0.865 121.063 120.400 -0.336 0.000 2.361 240 K HA -0.013 4.310 4.320 0.005 0.000 0.196 240 K C 1.910 178.337 176.600 -0.287 0.000 1.039 240 K CA 0.689 56.739 56.287 -0.396 0.000 1.001 240 K CB 0.065 32.202 32.500 -0.604 0.000 0.795 240 K HN 0.210 nan 8.250 nan 0.000 0.495 241 Q N 0.318 119.937 119.800 -0.301 0.000 2.398 241 Q HA -0.067 4.275 4.340 0.005 0.000 0.204 241 Q C 1.155 177.114 176.000 -0.069 0.000 0.932 241 Q CA 0.841 56.522 55.803 -0.203 0.000 0.916 241 Q CB 0.356 28.963 28.738 -0.219 0.000 1.024 241 Q HN 0.145 nan 8.270 nan 0.000 0.504 242 K N -0.097 120.292 120.400 -0.017 0.000 2.440 242 K HA 0.109 4.432 4.320 0.005 0.000 0.207 242 K C 0.217 176.841 176.600 0.039 0.000 1.112 242 K CA -0.313 55.986 56.287 0.020 0.000 1.036 242 K CB 0.228 32.750 32.500 0.037 0.000 0.935 242 K HN -0.054 nan 8.250 nan 0.000 0.564 243 R N 0.775 121.304 120.500 0.049 0.000 2.641 243 R HA 0.383 4.726 4.340 0.005 0.000 0.269 243 R C -0.913 175.400 176.300 0.021 0.000 1.074 243 R CA -0.543 55.580 56.100 0.038 0.000 1.133 243 R CB 0.435 30.770 30.300 0.058 0.000 1.029 243 R HN -0.223 nan 8.270 nan 0.000 0.488 244 K N 1.859 122.254 120.400 -0.009 0.000 2.371 244 K HA 0.370 4.693 4.320 0.005 0.000 0.251 244 K C -1.472 175.122 176.600 -0.010 0.000 0.934 244 K CA -0.649 55.673 56.287 0.058 0.000 0.798 244 K CB 1.307 33.845 32.500 0.064 0.000 1.204 244 K HN 0.410 nan 8.250 nan 0.000 0.427 245 F N 2.282 122.249 119.950 0.028 0.000 2.410 245 F HA 0.302 4.831 4.527 0.004 0.000 0.348 245 F C 0.444 176.242 175.800 -0.002 0.000 1.106 245 F CA -0.764 57.252 58.000 0.027 0.000 1.163 245 F CB 0.597 39.611 39.000 0.024 0.000 1.129 245 F HN 0.242 nan 8.300 nan 0.000 0.516 246 L N 7.004 128.292 121.223 0.107 0.000 2.462 246 L HA 0.279 4.622 4.340 0.005 0.000 0.272 246 L C -2.181 174.694 176.870 0.009 0.000 1.166 246 L CA -1.512 53.321 54.840 -0.013 0.000 0.880 246 L CB -0.187 41.816 42.059 -0.093 0.000 1.142 246 L HN 0.354 nan 8.230 nan 0.000 0.473 247 P HA -0.110 nan 4.420 nan 0.000 0.261 247 P C 0.395 177.679 177.300 -0.026 0.000 1.158 247 P CA 0.321 63.404 63.100 -0.028 0.000 0.758 247 P CB 0.437 32.100 31.700 -0.061 0.000 0.763 248 E N 3.096 123.296 120.200 0.000 0.000 2.118 248 E HA -0.247 4.106 4.350 0.005 0.000 0.195 248 E C 1.050 177.644 176.600 -0.010 0.000 0.992 248 E CA 2.041 58.443 56.400 0.004 0.000 0.804 248 E CB -0.203 29.499 29.700 0.002 0.000 0.741 248 E HN 0.606 nan 8.360 nan 0.000 0.458 249 D N -0.452 119.936 120.400 -0.020 0.000 2.218 249 D HA -0.119 4.523 4.640 0.005 0.000 0.204 249 D C 0.926 177.207 176.300 -0.031 0.000 0.976 249 D CA 0.548 54.536 54.000 -0.020 0.000 0.853 249 D CB -0.237 40.553 40.800 -0.017 0.000 0.939 249 D HN 0.150 nan 8.370 nan 0.000 0.481 250 I N 0.383 120.915 120.570 -0.063 0.000 2.441 250 I HA 0.313 4.485 4.170 0.005 0.000 0.287 250 I C 1.386 177.465 176.117 -0.064 0.000 1.049 250 I CA 0.119 61.359 61.300 -0.100 0.000 1.381 250 I CB 1.072 38.926 38.000 -0.243 0.000 1.409 250 I HN 0.311 nan 8.210 nan 0.000 0.523 251 G N 4.211 112.993 108.800 -0.030 0.000 2.198 251 G HA2 -0.241 3.722 3.960 0.005 0.000 0.257 251 G HA3 -0.241 3.722 3.960 0.005 0.000 0.257 251 G C 0.061 174.978 174.900 0.028 0.000 1.042 251 G CA -0.353 44.760 45.100 0.021 0.000 0.791 251 G HN 0.670 nan 8.290 nan 0.000 0.502 252 Q N -0.595 119.214 119.800 0.014 0.000 2.259 252 Q HA 0.605 4.947 4.340 0.005 0.000 0.249 252 Q C 0.316 176.324 176.000 0.014 0.000 0.914 252 Q CA 0.240 56.050 55.803 0.012 0.000 0.904 252 Q CB 1.508 30.249 28.738 0.004 0.000 1.213 252 Q HN 0.745 nan 8.270 nan 0.000 0.428 253 A N 4.088 126.914 122.820 0.010 0.000 2.786 253 A HA 0.443 4.765 4.320 0.005 0.000 0.346 253 A C -1.928 175.657 177.584 0.002 0.000 1.265 253 A CA -1.163 50.878 52.037 0.007 0.000 0.858 253 A CB -0.283 18.721 19.000 0.006 0.000 1.118 253 A HN 0.590 nan 8.150 nan 0.000 0.482 262 G N 0.182 108.937 108.800 -0.075 0.000 2.351 262 G HA2 0.538 4.500 3.960 0.005 0.000 0.296 262 G HA3 0.538 4.500 3.960 0.005 0.000 0.296 262 G C -1.293 173.572 174.900 -0.059 0.000 1.685 262 G CA -0.004 45.064 45.100 -0.053 0.000 0.936 262 G HN 0.868 nan 8.290 nan 0.000 0.714 263 K N 1.202 121.580 120.400 -0.037 0.000 2.118 263 K HA 0.652 4.974 4.320 0.005 0.000 0.267 263 K C 0.140 176.729 176.600 -0.018 0.000 0.991 263 K CA -0.665 55.601 56.287 -0.034 0.000 0.916 263 K CB 2.103 34.589 32.500 -0.024 0.000 1.041 263 K HN 0.369 nan 8.250 nan 0.000 0.455 264 V N 2.301 122.198 119.914 -0.029 0.000 2.572 264 V HA -0.057 4.066 4.120 0.005 0.000 0.291 264 V C 0.533 176.637 176.094 0.017 0.000 1.039 264 V CA -0.238 62.056 62.300 -0.011 0.000 1.055 264 V CB 0.650 32.414 31.823 -0.098 0.000 0.969 264 V HN 0.770 nan 8.190 nan 0.000 0.482 265 D N 4.845 125.293 120.400 0.079 0.000 2.374 265 D HA 0.070 4.713 4.640 0.005 0.000 0.240 265 D C 1.038 177.418 176.300 0.133 0.000 1.229 265 D CA -0.382 53.673 54.000 0.090 0.000 0.895 265 D CB 1.041 41.903 40.800 0.102 0.000 1.046 265 D HN 0.277 nan 8.370 nan 0.000 0.498 266 L N 3.573 124.850 121.223 0.091 0.000 2.021 266 L HA -0.208 4.135 4.340 0.005 0.000 0.215 266 L C 2.176 179.154 176.870 0.181 0.000 1.074 266 L CA 1.634 56.550 54.840 0.126 0.000 0.760 266 L CB -1.209 40.894 42.059 0.074 0.000 0.889 266 L HN 0.585 nan 8.230 nan 0.000 0.433 267 E N -0.334 119.942 120.200 0.127 0.000 2.031 267 E HA -0.214 4.139 4.350 0.005 0.000 0.193 267 E C 2.226 178.920 176.600 0.157 0.000 0.994 267 E CA 1.393 57.873 56.400 0.133 0.000 0.800 267 E CB 0.060 29.815 29.700 0.091 0.000 0.752 267 E HN 0.420 nan 8.360 nan 0.000 0.447 268 A N 0.554 123.426 122.820 0.086 0.000 1.908 268 A HA -0.195 4.128 4.320 0.005 0.000 0.218 268 A C 2.033 179.609 177.584 -0.014 0.000 1.181 268 A CA 1.432 53.442 52.037 -0.045 0.000 0.627 268 A CB -0.967 18.058 19.000 0.042 0.000 0.818 268 A HN 0.514 nan 8.150 nan 0.000 0.445 269 F N 0.915 120.913 119.950 0.079 0.000 2.069 269 F HA -0.194 4.336 4.527 0.004 0.000 0.298 269 F C 2.764 178.594 175.800 0.049 0.000 1.113 269 F CA 1.904 59.999 58.000 0.157 0.000 1.214 269 F CB -0.633 38.419 39.000 0.086 0.000 0.978 269 F HN 0.235 nan 8.300 nan 0.000 0.474 270 S N -0.950 114.802 115.700 0.086 0.000 2.387 270 S HA -0.316 4.157 4.470 0.005 0.000 0.230 270 S C 1.949 176.422 174.600 -0.212 0.000 1.035 270 S CA 1.975 60.130 58.200 -0.076 0.000 1.014 270 S CB -0.655 62.540 63.200 -0.009 0.000 0.836 270 S HN 0.652 nan 8.310 nan 0.000 0.466 271 H N -0.671 118.242 119.070 -0.262 0.000 2.423 271 H HA 0.085 4.644 4.556 0.005 0.000 0.297 271 H C 1.676 176.803 175.328 -0.335 0.000 1.075 271 H CA 2.048 57.902 56.048 -0.324 0.000 1.342 271 H CB -0.269 29.233 29.762 -0.433 0.000 1.395 271 H HN 0.501 nan 8.280 nan 0.000 0.530 272 F N -0.261 119.611 119.950 -0.131 0.000 2.098 272 F HA -0.174 4.355 4.527 0.005 0.000 0.294 272 F C 2.737 178.306 175.800 -0.385 0.000 1.107 272 F CA 1.194 59.050 58.000 -0.241 0.000 1.234 272 F CB -0.491 38.344 39.000 -0.274 0.000 1.002 272 F HN 0.186 nan 8.300 nan 0.000 0.472 273 T N -1.742 112.568 114.554 -0.405 0.000 3.007 273 T HA -0.176 4.177 4.350 0.005 0.000 0.270 273 T C 1.608 176.129 174.700 -0.299 0.000 1.107 273 T CA 1.063 62.835 62.100 -0.546 0.000 1.118 273 T CB -0.318 68.107 68.868 -0.739 0.000 0.889 273 T HN -0.014 nan 8.240 nan 0.000 0.506 274 K N 2.187 122.452 120.400 -0.224 0.000 2.283 274 K HA 0.122 4.445 4.320 0.005 0.000 0.202 274 K C 1.646 178.177 176.600 -0.114 0.000 1.048 274 K CA 0.885 57.077 56.287 -0.159 0.000 0.948 274 K CB -0.488 31.900 32.500 -0.186 0.000 0.742 274 K HN 0.806 nan 8.250 nan 0.000 0.458 275 I N -3.372 117.132 120.570 -0.109 0.000 4.102 275 I HA 0.288 4.461 4.170 0.005 0.000 0.325 275 I C 0.989 177.053 176.117 -0.088 0.000 1.471 275 I CA -0.344 60.911 61.300 -0.074 0.000 1.133 275 I CB 0.249 38.224 38.000 -0.042 0.000 1.184 275 I HN -0.161 nan 8.210 nan 0.000 0.451 276 I N 1.855 122.337 120.570 -0.148 0.000 2.286 276 I HA -0.139 4.034 4.170 0.005 0.000 0.245 276 I C 2.211 178.281 176.117 -0.079 0.000 1.104 276 I CA 2.071 63.264 61.300 -0.178 0.000 1.397 276 I CB -0.120 37.615 38.000 -0.443 0.000 1.072 276 I HN 0.212 nan 8.210 nan 0.000 0.417 277 T N 1.843 116.367 114.554 -0.050 0.000 2.652 277 T HA -0.113 4.239 4.350 0.005 0.000 0.267 277 T C -0.338 174.355 174.700 -0.011 0.000 1.039 277 T CA 2.210 64.311 62.100 0.001 0.000 1.153 277 T CB -1.448 67.428 68.868 0.013 0.000 0.863 277 T HN 0.279 nan 8.240 nan 0.000 0.428 278 P HA -0.081 nan 4.420 nan 0.000 0.216 278 P C 1.521 178.801 177.300 -0.033 0.000 1.153 278 P CA 1.455 64.539 63.100 -0.027 0.000 0.858 278 P CB -0.218 31.463 31.700 -0.031 0.000 0.789 279 A N -0.962 121.833 122.820 -0.041 0.000 1.902 279 A HA -0.181 4.141 4.320 0.005 0.000 0.217 279 A C 2.208 179.769 177.584 -0.038 0.000 1.181 279 A CA 1.487 53.494 52.037 -0.049 0.000 0.623 279 A CB -1.599 17.366 19.000 -0.059 0.000 0.818 279 A HN 0.112 nan 8.150 nan 0.000 0.443 280 I N 0.257 120.815 120.570 -0.020 0.000 2.179 280 I HA -0.238 3.935 4.170 0.005 0.000 0.242 280 I C 2.866 178.964 176.117 -0.031 0.000 1.088 280 I CA 1.864 63.151 61.300 -0.022 0.000 1.357 280 I CB -0.692 37.306 38.000 -0.004 0.000 1.051 280 I HN 0.535 nan 8.210 nan 0.000 0.409 281 T N -1.110 113.431 114.554 -0.021 0.000 2.881 281 T HA -0.170 4.183 4.350 0.005 0.000 0.270 281 T C 1.952 176.641 174.700 -0.019 0.000 1.068 281 T CA 1.001 63.090 62.100 -0.018 0.000 1.131 281 T CB -0.380 68.482 68.868 -0.011 0.000 0.871 281 T HN 0.313 nan 8.240 nan 0.000 0.479 282 R N 0.307 120.793 120.500 -0.023 0.000 2.090 282 R HA 0.122 4.465 4.340 0.005 0.000 0.228 282 R C 2.573 178.875 176.300 0.005 0.000 1.110 282 R CA 0.924 57.014 56.100 -0.016 0.000 0.973 282 R CB -0.506 29.771 30.300 -0.038 0.000 0.869 282 R HN 0.295 nan 8.270 nan 0.000 0.440 283 V N 0.436 120.339 119.914 -0.019 0.000 2.358 283 V HA -0.203 3.920 4.120 0.005 0.000 0.246 283 V C 2.252 178.346 176.094 -0.001 0.000 1.047 283 V CA 1.508 63.804 62.300 -0.006 0.000 1.035 283 V CB -0.220 31.575 31.823 -0.047 0.000 0.658 283 V HN 0.116 nan 8.190 nan 0.000 0.452 284 V N -0.155 119.734 119.914 -0.042 0.000 2.343 284 V HA -0.261 3.861 4.120 0.005 0.000 0.247 284 V C 2.325 178.366 176.094 -0.088 0.000 1.051 284 V CA 2.189 64.442 62.300 -0.079 0.000 1.036 284 V CB -0.618 31.180 31.823 -0.042 0.000 0.654 284 V HN 0.579 nan 8.190 nan 0.000 0.451 285 D N -0.735 119.646 120.400 -0.032 0.000 2.144 285 D HA -0.168 4.475 4.640 0.005 0.000 0.200 285 D C 1.968 178.250 176.300 -0.031 0.000 0.978 285 D CA 1.215 55.200 54.000 -0.026 0.000 0.833 285 D CB -0.018 40.781 40.800 -0.000 0.000 0.961 285 D HN 0.451 nan 8.370 nan 0.000 0.470 286 F N 1.915 121.778 119.950 -0.145 0.000 2.075 286 F HA -0.169 4.360 4.527 0.004 0.000 0.297 286 F C 2.192 177.849 175.800 -0.238 0.000 1.113 286 F CA 1.780 59.688 58.000 -0.154 0.000 1.218 286 F CB -0.494 38.424 39.000 -0.137 0.000 0.984 286 F HN -0.085 nan 8.300 nan 0.000 0.472 287 A N 0.288 122.802 122.820 -0.510 0.000 1.933 287 A HA -0.158 4.165 4.320 0.005 0.000 0.218 287 A C 2.104 179.259 177.584 -0.715 0.000 1.175 287 A CA 1.488 52.962 52.037 -0.938 0.000 0.628 287 A CB -0.581 17.560 19.000 -1.432 0.000 0.814 287 A HN 0.305 nan 8.150 nan 0.000 0.444 288 K N 0.144 120.315 120.400 -0.383 0.000 2.439 288 K HA 0.014 4.336 4.320 0.005 0.000 0.197 288 K C 1.183 177.723 176.600 -0.100 0.000 1.041 288 K CA 0.828 57.054 56.287 -0.101 0.000 0.970 288 K CB -0.099 32.382 32.500 -0.031 0.000 0.773 288 K HN 0.539 nan 8.250 nan 0.000 0.479 289 K N 0.427 120.708 120.400 -0.198 0.000 2.444 289 K HA 0.163 4.485 4.320 0.005 0.000 0.193 289 K C 0.184 176.678 176.600 -0.178 0.000 1.024 289 K CA 0.068 56.261 56.287 -0.156 0.000 1.077 289 K CB 0.286 32.697 32.500 -0.148 0.000 0.833 289 K HN 0.002 nan 8.250 nan 0.000 0.517 290 L N 1.656 122.745 121.223 -0.224 0.000 2.262 290 L HA 0.218 4.560 4.340 0.005 0.000 0.288 290 L C -1.939 174.896 176.870 -0.057 0.000 1.035 290 L CA -2.049 52.693 54.840 -0.163 0.000 0.820 290 L CB 1.182 43.090 42.059 -0.251 0.000 1.204 290 L HN -0.220 nan 8.230 nan 0.000 0.424 291 P HA -0.201 nan 4.420 nan 0.000 0.216 291 P C 1.700 178.935 177.300 -0.108 0.000 1.154 291 P CA 1.671 64.739 63.100 -0.053 0.000 0.865 291 P CB 0.200 31.872 31.700 -0.046 0.000 0.789 292 M N -3.168 116.298 119.600 -0.223 0.000 2.149 292 M HA -0.163 4.320 4.480 0.005 0.000 0.261 292 M C 1.999 178.010 176.300 -0.481 0.000 1.064 292 M CA 1.676 56.603 55.300 -0.621 0.000 1.102 292 M CB -0.740 31.235 32.600 -1.040 0.000 1.369 292 M HN -0.088 nan 8.290 nan 0.000 0.408 293 F N 0.142 119.904 119.950 -0.312 0.000 2.206 293 F HA -0.167 4.363 4.527 0.004 0.000 0.298 293 F C 2.232 177.975 175.800 -0.095 0.000 1.090 293 F CA 1.233 59.132 58.000 -0.167 0.000 1.323 293 F CB -0.215 38.698 39.000 -0.146 0.000 1.028 293 F HN 0.079 nan 8.300 nan 0.000 0.492 294 C N 0.807 120.130 119.300 0.038 0.000 2.437 294 C HA -0.075 4.388 4.460 0.005 0.000 0.283 294 C C 2.157 177.106 174.990 -0.068 0.000 1.424 294 C CA 0.548 59.562 59.018 -0.007 0.000 1.782 294 C CB -1.162 26.597 27.740 0.031 0.000 1.833 294 C HN 0.395 nan 8.230 nan 0.000 0.532 295 E N 0.514 120.671 120.200 -0.071 0.000 2.489 295 E HA 0.205 4.558 4.350 0.005 0.000 0.193 295 E C 0.378 176.964 176.600 -0.023 0.000 1.057 295 E CA 0.248 56.637 56.400 -0.018 0.000 0.866 295 E CB 0.055 29.788 29.700 0.054 0.000 0.916 295 E HN 0.643 nan 8.360 nan 0.000 0.500 296 L N 1.501 122.651 121.223 -0.121 0.000 2.360 296 L HA 0.324 4.667 4.340 0.005 0.000 0.271 296 L C -2.158 174.615 176.870 -0.163 0.000 1.057 296 L CA -2.150 52.605 54.840 -0.142 0.000 0.803 296 L CB 0.790 42.694 42.059 -0.257 0.000 1.207 296 L HN -0.254 nan 8.230 nan 0.000 0.445 297 P HA -0.033 nan 4.420 nan 0.000 0.268 297 P C 0.374 177.609 177.300 -0.107 0.000 1.208 297 P CA -0.239 62.809 63.100 -0.086 0.000 0.777 297 P CB 0.602 32.267 31.700 -0.058 0.000 0.875 298 C N 2.490 121.747 119.300 -0.071 0.000 2.398 298 C HA -0.182 4.280 4.460 0.005 0.000 0.276 298 C C 2.251 177.214 174.990 -0.045 0.000 1.222 298 C CA 1.438 60.423 59.018 -0.055 0.000 1.746 298 C CB -1.616 26.107 27.740 -0.027 0.000 2.039 298 C HN 0.671 nan 8.230 nan 0.000 0.470 299 E N 0.098 120.276 120.200 -0.037 0.000 2.118 299 E HA -0.207 4.146 4.350 0.005 0.000 0.195 299 E C 1.690 178.273 176.600 -0.028 0.000 0.992 299 E CA 1.744 58.130 56.400 -0.025 0.000 0.804 299 E CB -0.170 29.518 29.700 -0.020 0.000 0.741 299 E HN 0.656 nan 8.360 nan 0.000 0.458 300 D N 0.312 120.680 120.400 -0.053 0.000 2.123 300 D HA -0.117 4.526 4.640 0.005 0.000 0.200 300 D C 1.932 178.191 176.300 -0.068 0.000 0.976 300 D CA 0.877 54.843 54.000 -0.056 0.000 0.831 300 D CB -0.083 40.670 40.800 -0.077 0.000 0.974 300 D HN 0.199 nan 8.370 nan 0.000 0.469 301 Q N 0.075 119.785 119.800 -0.151 0.000 2.050 301 Q HA -0.103 4.240 4.340 0.005 0.000 0.202 301 Q C 2.432 178.513 176.000 0.136 0.000 0.980 301 Q CA 0.865 56.593 55.803 -0.124 0.000 0.840 301 Q CB -0.053 28.557 28.738 -0.214 0.000 0.898 301 Q HN 0.351 nan 8.270 nan 0.000 0.424 302 I N 0.561 121.167 120.570 0.060 0.000 2.208 302 I HA -0.302 3.871 4.170 0.005 0.000 0.245 302 I C 2.260 178.407 176.117 0.050 0.000 1.097 302 I CA 1.194 62.527 61.300 0.055 0.000 1.363 302 I CB -0.305 37.707 38.000 0.020 0.000 1.051 302 I HN 0.222 nan 8.210 nan 0.000 0.413 303 I N 0.472 121.066 120.570 0.040 0.000 2.179 303 I HA -0.305 3.868 4.170 0.005 0.000 0.242 303 I C 2.485 178.642 176.117 0.066 0.000 1.088 303 I CA 1.489 62.812 61.300 0.039 0.000 1.357 303 I CB -0.260 37.756 38.000 0.027 0.000 1.051 303 I HN 0.209 nan 8.210 nan 0.000 0.409 304 L N 0.076 121.364 121.223 0.107 0.000 2.017 304 L HA -0.224 4.118 4.340 0.005 0.000 0.208 304 L C 2.577 179.528 176.870 0.135 0.000 1.073 304 L CA 1.363 56.294 54.840 0.152 0.000 0.745 304 L CB -0.608 41.611 42.059 0.265 0.000 0.894 304 L HN 0.266 nan 8.230 nan 0.000 0.432 305 L N -0.142 121.172 121.223 0.152 0.000 2.012 305 L HA -0.243 4.100 4.340 0.005 0.000 0.210 305 L C 2.586 179.459 176.870 0.005 0.000 1.073 305 L CA 1.515 56.394 54.840 0.065 0.000 0.748 305 L CB -0.469 41.629 42.059 0.065 0.000 0.891 305 L HN 0.205 nan 8.230 nan 0.000 0.431 306 K N -0.363 120.034 120.400 -0.004 0.000 2.360 306 K HA -0.090 4.232 4.320 0.005 0.000 0.201 306 K C 1.820 178.433 176.600 0.023 0.000 1.046 306 K CA 0.972 57.233 56.287 -0.043 0.000 0.945 306 K CB -0.174 32.303 32.500 -0.039 0.000 0.750 306 K HN 0.425 nan 8.250 nan 0.000 0.464 307 G N 0.033 108.861 108.800 0.046 0.000 2.796 307 G HA2 -0.103 3.860 3.960 0.005 0.000 0.210 307 G HA3 -0.103 3.860 3.960 0.005 0.000 0.210 307 G C 1.390 176.328 174.900 0.063 0.000 1.146 307 G CA 0.382 45.521 45.100 0.065 0.000 0.779 307 G HN 0.467 nan 8.290 nan 0.000 0.535 308 C N -2.693 116.636 119.300 0.049 0.000 3.403 308 C HA 0.316 4.779 4.460 0.005 0.000 0.317 308 C C 2.398 177.397 174.990 0.015 0.000 1.346 308 C CA -0.007 59.029 59.018 0.029 0.000 1.743 308 C CB -0.912 26.842 27.740 0.024 0.000 2.308 308 C HN 0.315 nan 8.230 nan 0.000 0.675 309 C N 1.947 121.260 119.300 0.021 0.000 2.359 309 C HA -0.215 4.248 4.460 0.005 0.000 0.277 309 C C 2.790 177.814 174.990 0.057 0.000 1.192 309 C CA 2.600 61.623 59.018 0.007 0.000 1.759 309 C CB -1.146 26.551 27.740 -0.071 0.000 2.038 309 C HN 0.702 nan 8.230 nan 0.000 0.448 310 M N 0.893 120.596 119.600 0.172 0.000 2.213 310 M HA -0.070 4.412 4.480 0.005 0.000 0.263 310 M C 1.874 178.144 176.300 -0.050 0.000 1.062 310 M CA 1.722 57.054 55.300 0.053 0.000 1.105 310 M CB -0.944 31.648 32.600 -0.014 0.000 1.385 310 M HN 0.507 nan 8.290 nan 0.000 0.417 311 E N -0.171 120.016 120.200 -0.021 0.000 2.031 311 E HA -0.186 4.166 4.350 0.005 0.000 0.193 311 E C 2.042 178.582 176.600 -0.099 0.000 0.994 311 E CA 1.836 58.201 56.400 -0.058 0.000 0.800 311 E CB -0.293 29.386 29.700 -0.035 0.000 0.752 311 E HN 0.551 nan 8.360 nan 0.000 0.447 312 I N 0.476 120.984 120.570 -0.104 0.000 2.226 312 I HA -0.289 3.883 4.170 0.005 0.000 0.245 312 I C 2.509 178.527 176.117 -0.165 0.000 1.100 312 I CA 0.971 62.173 61.300 -0.164 0.000 1.374 312 I CB -0.129 37.761 38.000 -0.183 0.000 1.057 312 I HN 0.187 nan 8.210 nan 0.000 0.413 313 M N -0.070 119.455 119.600 -0.126 0.000 2.086 313 M HA -0.213 4.270 4.480 0.005 0.000 0.261 313 M C 2.528 178.734 176.300 -0.158 0.000 1.067 313 M CA 1.848 57.070 55.300 -0.129 0.000 1.116 313 M CB -0.222 32.324 32.600 -0.091 0.000 1.348 313 M HN 0.130 nan 8.290 nan 0.000 0.407 314 S N 0.690 116.295 115.700 -0.159 0.000 2.368 314 S HA -0.150 4.323 4.470 0.005 0.000 0.225 314 S C 1.681 176.175 174.600 -0.177 0.000 1.030 314 S CA 1.270 59.367 58.200 -0.171 0.000 0.999 314 S CB -0.502 62.605 63.200 -0.155 0.000 0.844 314 S HN 0.370 nan 8.310 nan 0.000 0.459 315 L N 2.257 123.376 121.223 -0.172 0.000 2.012 315 L HA -0.078 4.265 4.340 0.005 0.000 0.210 315 L C 2.195 178.951 176.870 -0.190 0.000 1.073 315 L CA 1.779 56.509 54.840 -0.183 0.000 0.748 315 L CB -0.549 41.394 42.059 -0.193 0.000 0.891 315 L HN 0.117 nan 8.230 nan 0.000 0.431 316 R N -0.506 119.878 120.500 -0.194 0.000 2.105 316 R HA -0.110 4.233 4.340 0.005 0.000 0.239 316 R C 2.188 178.349 176.300 -0.232 0.000 1.135 316 R CA 1.265 57.251 56.100 -0.190 0.000 0.967 316 R CB -0.613 29.587 30.300 -0.167 0.000 0.861 316 R HN 0.572 nan 8.270 nan 0.000 0.442 317 A N 0.952 123.636 122.820 -0.227 0.000 1.930 317 A HA 0.042 4.365 4.320 0.005 0.000 0.215 317 A C 2.314 179.742 177.584 -0.261 0.000 1.176 317 A CA 1.224 53.109 52.037 -0.254 0.000 0.632 317 A CB -0.363 18.500 19.000 -0.228 0.000 0.819 317 A HN 0.357 nan 8.150 nan 0.000 0.445 318 A N 0.198 122.880 122.820 -0.230 0.000 1.898 318 A HA -0.019 4.304 4.320 0.005 0.000 0.216 318 A C 2.233 179.736 177.584 -0.135 0.000 1.181 318 A CA 1.976 53.888 52.037 -0.210 0.000 0.620 318 A CB -1.259 17.622 19.000 -0.199 0.000 0.819 318 A HN 1.143 nan 8.150 nan 0.000 0.442 319 V N -2.592 117.237 119.914 -0.141 0.000 2.867 319 V HA -0.060 4.063 4.120 0.005 0.000 0.260 319 V C 1.560 177.593 176.094 -0.101 0.000 1.099 319 V CA 1.733 63.985 62.300 -0.080 0.000 1.122 319 V CB -0.914 30.859 31.823 -0.082 0.000 0.708 319 V HN 0.492 nan 8.190 nan 0.000 0.490 320 R N -0.626 119.712 120.500 -0.269 0.000 2.480 320 R HA 0.235 4.578 4.340 0.005 0.000 0.277 320 R C 0.079 176.294 176.300 -0.143 0.000 1.008 320 R CA -0.455 55.314 56.100 -0.551 0.000 1.090 320 R CB -0.077 29.588 30.300 -1.057 0.000 1.234 320 R HN 0.638 nan 8.270 nan 0.000 0.549 321 Y N 1.779 122.018 120.300 -0.102 0.000 2.511 321 Y HA -0.023 4.529 4.550 0.005 0.000 0.332 321 Y C -0.247 175.748 175.900 0.159 0.000 1.177 321 Y CA -0.443 57.635 58.100 -0.037 0.000 1.422 321 Y CB 0.511 38.927 38.460 -0.075 0.000 1.271 321 Y HN -0.058 nan 8.280 nan 0.000 0.550 322 D N 7.826 127.882 120.400 -0.573 0.000 2.462 322 D HA 0.343 4.986 4.640 0.005 0.000 0.245 322 D C -2.293 173.603 176.300 -0.672 0.000 1.122 322 D CA -2.550 51.218 54.000 -0.388 0.000 0.864 322 D CB 1.932 42.731 40.800 -0.002 0.000 1.098 322 D HN 0.277 nan 8.370 nan 0.000 0.541 323 P HA -0.137 nan 4.420 nan 0.000 0.215 323 P C 0.843 178.108 177.300 -0.057 0.000 1.153 323 P CA 1.194 64.147 63.100 -0.244 0.000 0.853 323 P CB 0.387 32.078 31.700 -0.015 0.000 0.788 324 E N -0.359 119.819 120.200 -0.037 0.000 2.051 324 E HA -0.140 4.213 4.350 0.005 0.000 0.192 324 E C 1.965 178.587 176.600 0.037 0.000 0.991 324 E CA 1.876 58.283 56.400 0.011 0.000 0.799 324 E CB -0.554 29.152 29.700 0.010 0.000 0.748 324 E HN 0.354 nan 8.360 nan 0.000 0.449 325 S N -0.119 115.623 115.700 0.069 0.000 2.524 325 S HA 0.021 4.493 4.470 0.005 0.000 0.216 325 S C 0.331 175.043 174.600 0.187 0.000 0.987 325 S CA -0.042 58.250 58.200 0.153 0.000 0.909 325 S CB 0.085 63.498 63.200 0.354 0.000 0.781 325 S HN 0.201 nan 8.310 nan 0.000 0.521 326 E N 1.678 121.956 120.200 0.129 0.000 2.230 326 E HA -0.157 4.195 4.350 0.005 0.000 0.206 326 E C -0.137 176.744 176.600 0.468 0.000 1.309 326 E CA 0.728 57.293 56.400 0.276 0.000 0.697 326 E CB -2.104 27.746 29.700 0.249 0.000 1.146 326 E HN 0.876 nan 8.360 nan 0.000 0.363 327 T N -2.777 112.024 114.554 0.412 0.000 2.787 327 T HA 0.751 5.104 4.350 0.005 0.000 0.297 327 T C -0.544 174.291 174.700 0.224 0.000 1.221 327 T CA -1.075 61.317 62.100 0.486 0.000 1.006 327 T CB 1.688 70.758 68.868 0.336 0.000 1.328 327 T HN 0.090 nan 8.240 nan 0.000 0.509 328 L N 1.333 122.615 121.223 0.099 0.000 2.349 328 L HA 0.482 4.825 4.340 0.005 0.000 0.278 328 L C -0.238 176.585 176.870 -0.078 0.000 0.996 328 L CA -0.916 53.857 54.840 -0.113 0.000 0.825 328 L CB 2.227 44.078 42.059 -0.348 0.000 1.243 328 L HN 0.816 nan 8.230 nan 0.000 0.412 329 T N 4.760 119.239 114.554 -0.125 0.000 2.855 329 T HA 0.338 4.690 4.350 0.005 0.000 0.290 329 T C 0.378 174.975 174.700 -0.172 0.000 0.941 329 T CA -0.341 61.688 62.100 -0.118 0.000 1.030 329 T CB -0.363 68.505 68.868 -0.000 0.000 0.935 329 T HN 0.265 nan 8.240 nan 0.000 0.564 330 L N 3.858 125.024 121.223 -0.095 0.000 2.453 330 L HA 0.168 4.510 4.340 0.005 0.000 0.272 330 L C 0.968 177.786 176.870 -0.086 0.000 1.182 330 L CA -0.496 54.291 54.840 -0.090 0.000 0.858 330 L CB -0.020 42.036 42.059 -0.006 0.000 1.120 330 L HN 0.605 nan 8.230 nan 0.000 0.474 331 N N 1.999 120.631 118.700 -0.114 0.000 2.765 331 N HA -0.222 4.521 4.740 0.005 0.000 0.248 331 N C 0.999 176.457 175.510 -0.087 0.000 1.063 331 N CA 1.411 54.404 53.050 -0.095 0.000 0.862 331 N CB -1.128 37.325 38.487 -0.057 0.000 1.145 331 N HN 1.111 nan 8.380 nan 0.000 0.581 332 G N -0.022 108.708 108.800 -0.117 0.000 2.160 332 G HA2 -0.335 3.627 3.960 0.005 0.000 0.251 332 G HA3 -0.335 3.627 3.960 0.005 0.000 0.251 332 G C 0.488 175.432 174.900 0.075 0.000 1.008 332 G CA 1.429 46.507 45.100 -0.036 0.000 0.724 332 G HN 0.810 nan 8.290 nan 0.000 0.514 333 E N -2.220 117.993 120.200 0.021 0.000 2.633 333 E HA 0.365 4.717 4.350 0.005 0.000 0.214 333 E C 0.899 177.494 176.600 -0.009 0.000 0.898 333 E CA -0.361 56.054 56.400 0.025 0.000 1.422 333 E CB 0.340 30.050 29.700 0.017 0.000 1.398 333 E HN 0.431 nan 8.360 nan 0.000 0.752 334 M N 2.385 121.969 119.600 -0.026 0.000 2.046 334 M HA 0.608 5.090 4.480 0.005 0.000 0.309 334 M C -1.452 174.801 176.300 -0.078 0.000 0.935 334 M CA -0.576 54.700 55.300 -0.041 0.000 0.915 334 M CB 1.603 34.206 32.600 0.005 0.000 1.474 334 M HN 0.195 nan 8.290 nan 0.000 0.415 335 A N 4.540 127.228 122.820 -0.220 0.000 2.328 335 A HA 0.691 5.013 4.320 0.005 0.000 0.284 335 A C -0.586 176.952 177.584 -0.076 0.000 1.160 335 A CA -0.519 51.341 52.037 -0.295 0.000 0.818 335 A CB 0.507 18.925 19.000 -0.971 0.000 1.087 335 A HN 0.861 nan 8.150 nan 0.000 0.504 336 V N 0.493 120.465 119.914 0.096 0.000 3.007 336 V HA 0.876 4.999 4.120 0.005 0.000 0.311 336 V C 0.062 176.368 176.094 0.354 0.000 1.120 336 V CA -0.067 62.373 62.300 0.233 0.000 0.980 336 V CB 1.224 33.253 31.823 0.344 0.000 1.033 336 V HN 1.218 nan 8.190 nan 0.000 0.429 337 T N 0.366 115.094 114.554 0.292 0.000 2.824 337 T HA 0.395 4.748 4.350 0.005 0.000 0.277 337 T C 0.972 175.701 174.700 0.048 0.000 0.975 337 T CA 0.258 62.490 62.100 0.220 0.000 0.966 337 T CB 1.171 70.103 68.868 0.106 0.000 1.054 337 T HN 0.909 nan 8.240 nan 0.000 0.533 338 R N 0.011 120.222 120.500 -0.481 0.000 2.120 338 R HA -0.011 4.332 4.340 0.005 0.000 0.234 338 R C 2.486 178.649 176.300 -0.228 0.000 1.123 338 R CA 1.637 57.261 56.100 -0.794 0.000 0.975 338 R CB -1.036 28.671 30.300 -0.989 0.000 0.866 338 R HN 0.887 nan 8.270 nan 0.000 0.446 339 G N -0.283 108.448 108.800 -0.116 0.000 2.394 339 G HA2 -0.231 3.732 3.960 0.005 0.000 0.215 339 G HA3 -0.231 3.732 3.960 0.005 0.000 0.215 339 G C 1.146 176.080 174.900 0.057 0.000 1.165 339 G CA 0.191 45.276 45.100 -0.025 0.000 0.784 339 G HN 0.350 nan 8.290 nan 0.000 0.535 340 Q N -0.648 119.215 119.800 0.105 0.000 2.084 340 Q HA -0.050 4.293 4.340 0.005 0.000 0.202 340 Q C 2.448 178.662 176.000 0.357 0.000 0.978 340 Q CA 1.075 56.995 55.803 0.195 0.000 0.844 340 Q CB -0.228 28.627 28.738 0.196 0.000 0.898 340 Q HN 0.403 nan 8.270 nan 0.000 0.426 341 L N 0.975 122.381 121.223 0.305 0.000 2.156 341 L HA -0.117 4.226 4.340 0.005 0.000 0.208 341 L C 2.144 179.068 176.870 0.090 0.000 1.095 341 L CA 1.657 56.595 54.840 0.162 0.000 0.770 341 L CB -0.277 41.857 42.059 0.124 0.000 0.914 341 L HN 0.025 nan 8.230 nan 0.000 0.439 342 K N -0.649 119.806 120.400 0.091 0.000 1.980 342 K HA -0.138 4.185 4.320 0.005 0.000 0.208 342 K C 1.745 178.399 176.600 0.091 0.000 1.043 342 K CA 1.543 57.866 56.287 0.060 0.000 0.938 342 K CB -0.106 32.405 32.500 0.018 0.000 0.724 342 K HN 0.320 nan 8.250 nan 0.000 0.438 343 N N 0.394 119.156 118.700 0.103 0.000 2.453 343 N HA -0.091 4.651 4.740 0.005 0.000 0.183 343 N C 1.683 177.306 175.510 0.188 0.000 1.041 343 N CA 1.107 54.222 53.050 0.108 0.000 0.900 343 N CB -0.343 38.194 38.487 0.084 0.000 0.961 343 N HN 0.427 nan 8.380 nan 0.000 0.443 344 G N -0.204 108.776 108.800 0.300 0.000 2.498 344 G HA2 0.060 4.022 3.960 0.005 0.000 0.219 344 G HA3 0.060 4.022 3.960 0.005 0.000 0.219 344 G C 1.061 176.248 174.900 0.479 0.000 1.119 344 G CA 1.150 46.575 45.100 0.540 0.000 0.766 344 G HN 0.507 nan 8.290 nan 0.000 0.552 345 G N -0.832 108.136 108.800 0.280 0.000 2.551 345 G HA2 -0.198 3.765 3.960 0.005 0.000 0.186 345 G HA3 -0.198 3.765 3.960 0.005 0.000 0.186 345 G C 1.113 176.122 174.900 0.182 0.000 1.002 345 G CA 0.165 45.422 45.100 0.260 0.000 0.723 345 G HN 0.276 nan 8.290 nan 0.000 0.481 346 L N 1.317 122.611 121.223 0.119 0.000 2.492 346 L HA 0.338 4.681 4.340 0.005 0.000 0.223 346 L C 2.262 179.176 176.870 0.075 0.000 1.132 346 L CA 1.017 55.914 54.840 0.096 0.000 0.850 346 L CB -0.572 41.502 42.059 0.025 0.000 0.966 346 L HN 0.770 nan 8.230 nan 0.000 0.454 347 G N 0.852 109.686 108.800 0.058 0.000 2.611 347 G HA2 -0.420 3.543 3.960 0.005 0.000 0.301 347 G HA3 -0.420 3.543 3.960 0.005 0.000 0.301 347 G C 0.907 175.822 174.900 0.025 0.000 1.233 347 G CA 1.093 46.210 45.100 0.029 0.000 0.993 347 G HN 0.194 nan 8.290 nan 0.000 0.553 348 V N -1.115 118.809 119.914 0.018 0.000 2.759 348 V HA -0.035 4.088 4.120 0.005 0.000 0.256 348 V C 2.900 179.011 176.094 0.028 0.000 1.080 348 V CA 2.410 64.719 62.300 0.015 0.000 1.101 348 V CB -0.964 30.865 31.823 0.010 0.000 0.698 348 V HN 1.008 nan 8.190 nan 0.000 0.477 349 V N 0.875 120.813 119.914 0.041 0.000 2.453 349 V HA -0.273 3.849 4.120 0.005 0.000 0.252 349 V C 2.906 179.027 176.094 0.044 0.000 1.068 349 V CA 2.451 64.777 62.300 0.044 0.000 1.070 349 V CB -1.014 30.851 31.823 0.070 0.000 0.664 349 V HN 0.727 nan 8.190 nan 0.000 0.461 350 S N -0.185 115.548 115.700 0.056 0.000 2.368 350 S HA -0.233 4.240 4.470 0.005 0.000 0.225 350 S C 1.753 176.451 174.600 0.163 0.000 1.030 350 S CA 1.801 60.066 58.200 0.109 0.000 0.999 350 S CB -0.399 62.852 63.200 0.084 0.000 0.844 350 S HN 0.672 nan 8.310 nan 0.000 0.459 351 D N 1.330 121.773 120.400 0.073 0.000 2.144 351 D HA 0.023 4.666 4.640 0.005 0.000 0.200 351 D C 2.214 178.555 176.300 0.068 0.000 0.978 351 D CA 1.201 55.234 54.000 0.057 0.000 0.833 351 D CB -0.563 40.242 40.800 0.008 0.000 0.961 351 D HN 0.521 nan 8.370 nan 0.000 0.470 352 A N 0.895 123.739 122.820 0.040 0.000 1.898 352 A HA -0.108 4.215 4.320 0.005 0.000 0.216 352 A C 2.350 179.928 177.584 -0.009 0.000 1.181 352 A CA 0.784 52.826 52.037 0.007 0.000 0.620 352 A CB -0.598 18.400 19.000 -0.003 0.000 0.819 352 A HN 0.170 nan 8.150 nan 0.000 0.442 353 I N -2.261 118.312 120.570 0.005 0.000 2.353 353 I HA -0.179 3.994 4.170 0.005 0.000 0.248 353 I C 2.219 178.272 176.117 -0.106 0.000 1.119 353 I CA 1.117 62.379 61.300 -0.064 0.000 1.417 353 I CB -0.333 37.619 38.000 -0.079 0.000 1.078 353 I HN 0.273 nan 8.210 nan 0.000 0.421 354 F N 1.228 121.107 119.950 -0.118 0.000 2.186 354 F HA -0.110 4.419 4.527 0.004 0.000 0.299 354 F C 2.695 178.340 175.800 -0.259 0.000 1.090 354 F CA 1.348 59.243 58.000 -0.174 0.000 1.307 354 F CB -0.292 38.649 39.000 -0.098 0.000 1.019 354 F HN -0.144 nan 8.300 nan 0.000 0.489 355 R N -0.367 120.137 120.500 0.008 0.000 2.073 355 R HA -0.182 4.160 4.340 0.005 0.000 0.234 355 R C 2.129 178.355 176.300 -0.123 0.000 1.134 355 R CA 1.520 57.586 56.100 -0.057 0.000 0.952 355 R CB -0.814 29.470 30.300 -0.027 0.000 0.850 355 R HN 0.238 nan 8.270 nan 0.000 0.433 356 L N 0.348 121.491 121.223 -0.132 0.000 2.046 356 L HA -0.044 4.298 4.340 0.005 0.000 0.208 356 L C 2.076 178.823 176.870 -0.204 0.000 1.077 356 L CA 2.231 56.972 54.840 -0.164 0.000 0.747 356 L CB -0.945 41.017 42.059 -0.161 0.000 0.896 356 L HN 0.185 nan 8.230 nan 0.000 0.432 357 G N -0.736 107.902 108.800 -0.271 0.000 2.432 357 G HA2 -0.260 3.703 3.960 0.005 0.000 0.219 357 G HA3 -0.260 3.703 3.960 0.005 0.000 0.219 357 G C 1.508 176.205 174.900 -0.339 0.000 1.135 357 G CA 1.046 45.965 45.100 -0.301 0.000 0.767 357 G HN 0.452 nan 8.290 nan 0.000 0.550 358 M N 1.446 120.762 119.600 -0.474 0.000 2.254 358 M HA -0.027 4.456 4.480 0.005 0.000 0.265 358 M C 2.822 179.106 176.300 -0.026 0.000 1.066 358 M CA 1.515 56.636 55.300 -0.298 0.000 1.123 358 M CB -0.028 32.420 32.600 -0.252 0.000 1.388 358 M HN 0.376 nan 8.290 nan 0.000 0.425 359 S N 0.112 115.788 115.700 -0.040 0.000 2.496 359 S HA 0.066 4.539 4.470 0.005 0.000 0.224 359 S C 1.595 176.267 174.600 0.119 0.000 0.996 359 S CA 0.370 58.602 58.200 0.053 0.000 0.927 359 S CB -0.441 62.755 63.200 -0.006 0.000 0.774 359 S HN 0.482 nan 8.310 nan 0.000 0.524 360 L N 1.226 122.456 121.223 0.011 0.000 2.558 360 L HA 0.172 4.515 4.340 0.005 0.000 0.225 360 L C 2.298 179.331 176.870 0.271 0.000 1.128 360 L CA 0.152 55.002 54.840 0.016 0.000 0.868 360 L CB -0.393 41.594 42.059 -0.120 0.000 1.006 360 L HN 0.314 nan 8.230 nan 0.000 0.454 361 S N 0.312 116.173 115.700 0.269 0.000 2.356 361 S HA -0.188 4.285 4.470 0.005 0.000 0.223 361 S C 2.174 176.954 174.600 0.299 0.000 1.032 361 S CA 1.815 60.184 58.200 0.283 0.000 1.005 361 S CB -0.199 63.165 63.200 0.273 0.000 0.867 361 S HN 0.627 nan 8.310 nan 0.000 0.449 362 S N 0.920 116.803 115.700 0.304 0.000 2.474 362 S HA -0.006 4.467 4.470 0.005 0.000 0.235 362 S C 1.435 176.163 174.600 0.212 0.000 0.997 362 S CA 0.730 59.054 58.200 0.207 0.000 0.949 362 S CB -0.662 62.596 63.200 0.097 0.000 0.766 362 S HN 0.398 nan 8.310 nan 0.000 0.517 363 F N 1.971 122.041 119.950 0.199 0.000 2.367 363 F HA 0.245 4.775 4.527 0.005 0.000 0.298 363 F C 0.978 176.981 175.800 0.339 0.000 1.094 363 F CA -0.204 57.966 58.000 0.283 0.000 1.409 363 F CB -1.318 37.749 39.000 0.112 0.000 1.064 363 F HN 0.154 nan 8.300 nan 0.000 0.528 364 N N 1.227 120.197 118.700 0.451 0.000 2.669 364 N HA -0.207 4.536 4.740 0.005 0.000 0.266 364 N C -1.008 174.769 175.510 0.446 0.000 1.024 364 N CA -0.253 53.029 53.050 0.385 0.000 0.766 364 N CB -1.171 37.524 38.487 0.346 0.000 0.898 364 N HN 0.183 nan 8.380 nan 0.000 0.548 365 L N 0.741 122.196 121.223 0.387 0.000 2.380 365 L HA 0.239 4.582 4.340 0.005 0.000 0.273 365 L C 0.913 177.964 176.870 0.301 0.000 1.138 365 L CA -0.598 54.469 54.840 0.377 0.000 0.832 365 L CB 0.370 42.597 42.059 0.279 0.000 1.124 365 L HN 0.305 nan 8.230 nan 0.000 0.454 366 D N 0.286 120.883 120.400 0.329 0.000 2.432 366 D HA 0.088 4.731 4.640 0.005 0.000 0.258 366 D C 0.413 176.827 176.300 0.191 0.000 1.146 366 D CA -0.672 53.484 54.000 0.260 0.000 1.015 366 D CB 0.661 41.646 40.800 0.308 0.000 1.107 366 D HN 0.337 nan 8.370 nan 0.000 0.529 367 D N -0.470 120.032 120.400 0.169 0.000 2.158 367 D HA -0.146 4.496 4.640 0.005 0.000 0.197 367 D C 1.774 178.120 176.300 0.077 0.000 0.995 367 D CA 1.643 55.748 54.000 0.174 0.000 0.846 367 D CB -0.477 40.425 40.800 0.169 0.000 0.941 367 D HN 0.487 nan 8.370 nan 0.000 0.456 368 T N 0.980 115.550 114.554 0.027 0.000 2.708 368 T HA -0.139 4.214 4.350 0.005 0.000 0.266 368 T C 1.854 176.379 174.700 -0.292 0.000 1.037 368 T CA 1.229 63.223 62.100 -0.177 0.000 1.146 368 T CB -0.174 68.449 68.868 -0.408 0.000 0.865 368 T HN 0.281 nan 8.240 nan 0.000 0.435 369 E N 0.272 120.413 120.200 -0.098 0.000 2.150 369 E HA -0.058 4.295 4.350 0.005 0.000 0.193 369 E C 2.296 178.730 176.600 -0.276 0.000 0.985 369 E CA 0.666 56.983 56.400 -0.139 0.000 0.814 369 E CB -0.097 29.846 29.700 0.404 0.000 0.752 369 E HN 0.246 nan 8.360 nan 0.000 0.466 370 V N 1.098 120.894 119.914 -0.197 0.000 2.379 370 V HA -0.210 3.913 4.120 0.005 0.000 0.245 370 V C 2.263 178.012 176.094 -0.575 0.000 1.044 370 V CA 1.639 63.743 62.300 -0.327 0.000 1.036 370 V CB -0.659 30.981 31.823 -0.306 0.000 0.664 370 V HN 0.310 nan 8.190 nan 0.000 0.453 371 A N 0.249 122.715 122.820 -0.589 0.000 1.865 371 A HA -0.183 4.140 4.320 0.005 0.000 0.217 371 A C 2.224 179.576 177.584 -0.388 0.000 1.191 371 A CA 1.962 53.691 52.037 -0.513 0.000 0.623 371 A CB -0.662 18.232 19.000 -0.177 0.000 0.826 371 A HN 0.482 nan 8.150 nan 0.000 0.444 372 L N -0.852 120.077 121.223 -0.490 0.000 2.042 372 L HA -0.197 4.146 4.340 0.005 0.000 0.210 372 L C 2.643 179.229 176.870 -0.474 0.000 1.076 372 L CA 1.115 55.610 54.840 -0.576 0.000 0.749 372 L CB -0.546 40.925 42.059 -0.979 0.000 0.893 372 L HN 0.399 nan 8.230 nan 0.000 0.432 373 L N -0.631 120.313 121.223 -0.465 0.000 2.042 373 L HA -0.275 4.067 4.340 0.005 0.000 0.210 373 L C 2.771 179.531 176.870 -0.184 0.000 1.076 373 L CA 1.469 56.208 54.840 -0.169 0.000 0.749 373 L CB -0.242 41.747 42.059 -0.117 0.000 0.893 373 L HN 0.370 nan 8.230 nan 0.000 0.432 374 Q N -0.997 118.622 119.800 -0.302 0.000 2.119 374 Q HA -0.183 4.160 4.340 0.005 0.000 0.201 374 Q C 2.317 178.254 176.000 -0.106 0.000 0.972 374 Q CA 1.389 57.028 55.803 -0.274 0.000 0.847 374 Q CB -0.196 28.171 28.738 -0.618 0.000 0.903 374 Q HN 0.588 nan 8.270 nan 0.000 0.433 375 A N 0.379 123.083 122.820 -0.192 0.000 1.877 375 A HA -0.147 4.176 4.320 0.005 0.000 0.216 375 A C 2.330 179.769 177.584 -0.242 0.000 1.186 375 A CA 1.360 53.129 52.037 -0.446 0.000 0.620 375 A CB -0.736 17.495 19.000 -1.282 0.000 0.822 375 A HN 0.207 nan 8.150 nan 0.000 0.443 376 V N 0.212 120.061 119.914 -0.107 0.000 2.295 376 V HA -0.272 3.851 4.120 0.005 0.000 0.246 376 V C 2.588 178.717 176.094 0.058 0.000 1.049 376 V CA 2.021 64.366 62.300 0.074 0.000 1.024 376 V CB -0.818 31.088 31.823 0.138 0.000 0.648 376 V HN 0.573 nan 8.190 nan 0.000 0.447 377 L N -0.834 120.393 121.223 0.007 0.000 2.042 377 L HA -0.212 4.131 4.340 0.005 0.000 0.210 377 L C 2.469 179.361 176.870 0.036 0.000 1.076 377 L CA 1.397 56.240 54.840 0.006 0.000 0.749 377 L CB -0.645 41.392 42.059 -0.036 0.000 0.893 377 L HN 0.353 nan 8.230 nan 0.000 0.432 378 L N -0.340 120.906 121.223 0.038 0.000 1.976 378 L HA -0.156 4.187 4.340 0.005 0.000 0.209 378 L C 1.778 178.737 176.870 0.148 0.000 1.071 378 L CA 1.750 56.638 54.840 0.081 0.000 0.746 378 L CB -0.349 41.742 42.059 0.052 0.000 0.890 378 L HN 0.160 nan 8.230 nan 0.000 0.432 379 M N 0.872 120.578 119.600 0.176 0.000 3.700 379 M HA 0.098 4.581 4.480 0.005 0.000 0.190 379 M C 0.225 176.628 176.300 0.173 0.000 1.422 379 M CA 0.387 55.828 55.300 0.235 0.000 1.646 379 M CB -1.686 31.126 32.600 0.353 0.000 1.154 379 M HN 0.144 nan 8.290 nan 0.000 0.506 380 S N 0.863 116.640 115.700 0.129 0.000 2.409 380 S HA 0.147 4.619 4.470 0.005 0.000 0.308 380 S C 1.296 175.944 174.600 0.081 0.000 1.080 380 S CA -0.434 57.821 58.200 0.091 0.000 1.081 380 S CB 0.544 63.785 63.200 0.068 0.000 1.009 380 S HN 0.658 nan 8.310 nan 0.000 0.502 381 S N 1.488 117.231 115.700 0.072 0.000 2.603 381 S HA -0.091 4.381 4.470 0.005 0.000 0.229 381 S C 0.904 175.524 174.600 0.034 0.000 0.972 381 S CA 0.383 58.613 58.200 0.051 0.000 0.935 381 S CB -0.234 62.988 63.200 0.037 0.000 0.769 381 S HN 0.743 nan 8.310 nan 0.000 0.536 382 D N 0.471 120.891 120.400 0.034 0.000 2.342 382 D HA 0.051 4.694 4.640 0.005 0.000 0.221 382 D C 0.177 176.492 176.300 0.025 0.000 1.101 382 D CA -0.365 53.649 54.000 0.024 0.000 0.837 382 D CB -0.222 40.590 40.800 0.020 0.000 0.938 382 D HN 0.126 nan 8.370 nan 0.000 0.508 383 R N 1.607 122.126 120.500 0.032 0.000 2.442 383 R HA 0.287 4.630 4.340 0.005 0.000 0.291 383 R C -2.376 173.938 176.300 0.023 0.000 1.069 383 R CA -1.808 54.311 56.100 0.032 0.000 1.022 383 R CB -0.320 30.005 30.300 0.043 0.000 0.976 383 R HN 0.080 nan 8.270 nan 0.000 0.443 384 P HA 0.019 nan 4.420 nan 0.000 0.264 384 P C 0.779 178.086 177.300 0.012 0.000 1.193 384 P CA 0.888 63.997 63.100 0.014 0.000 0.763 384 P CB 0.571 32.280 31.700 0.014 0.000 0.810 385 G N 2.106 110.910 108.800 0.008 0.000 2.234 385 G HA2 -0.233 3.730 3.960 0.005 0.000 0.235 385 G HA3 -0.233 3.730 3.960 0.005 0.000 0.235 385 G C 0.154 175.055 174.900 0.002 0.000 0.997 385 G CA -0.451 44.652 45.100 0.004 0.000 0.623 385 G HN 0.468 nan 8.290 nan 0.000 0.514 386 L N 0.613 121.839 121.223 0.006 0.000 2.529 386 L HA 0.331 4.674 4.340 0.005 0.000 0.287 386 L C 1.829 178.696 176.870 -0.004 0.000 1.241 386 L CA 0.761 55.603 54.840 0.003 0.000 0.857 386 L CB 0.750 42.816 42.059 0.012 0.000 1.113 386 L HN 0.405 nan 8.230 nan 0.000 0.504 387 A N 1.223 124.037 122.820 -0.011 0.000 1.993 387 A HA 0.056 4.378 4.320 0.005 0.000 0.202 387 A C 1.073 178.645 177.584 -0.020 0.000 1.461 387 A CA 0.072 52.100 52.037 -0.016 0.000 0.824 387 A CB -0.186 18.803 19.000 -0.019 0.000 1.024 387 A HN 0.741 nan 8.150 nan 0.000 0.507 388 C N 2.010 121.295 119.300 -0.024 0.000 3.305 388 C HA 0.327 4.789 4.460 0.005 0.000 0.566 388 C C 1.923 176.893 174.990 -0.033 0.000 1.178 388 C CA -0.426 58.571 59.018 -0.035 0.000 1.317 388 C CB -2.022 25.696 27.740 -0.036 0.000 1.634 388 C HN 0.394 nan 8.230 nan 0.000 0.643 389 V N 1.308 121.206 119.914 -0.025 0.000 2.407 389 V HA -0.233 3.890 4.120 0.005 0.000 0.248 389 V C 2.530 178.603 176.094 -0.035 0.000 1.055 389 V CA 2.308 64.598 62.300 -0.017 0.000 1.049 389 V CB -0.456 31.360 31.823 -0.012 0.000 0.662 389 V HN 0.795 nan 8.190 nan 0.000 0.455 390 E N 0.131 120.298 120.200 -0.055 0.000 2.112 390 E HA -0.180 4.173 4.350 0.005 0.000 0.190 390 E C 2.446 178.960 176.600 -0.144 0.000 0.979 390 E CA 0.661 57.014 56.400 -0.077 0.000 0.814 390 E CB -0.075 29.583 29.700 -0.069 0.000 0.762 390 E HN 0.449 nan 8.360 nan 0.000 0.460 391 R N 0.331 120.722 120.500 -0.182 0.000 2.092 391 R HA -0.069 4.273 4.340 0.005 0.000 0.231 391 R C 2.257 178.249 176.300 -0.512 0.000 1.119 391 R CA 1.236 57.116 56.100 -0.366 0.000 0.970 391 R CB -0.121 30.011 30.300 -0.281 0.000 0.864 391 R HN 0.274 nan 8.270 nan 0.000 0.440 392 I N 0.583 121.048 120.570 -0.175 0.000 2.202 392 I HA -0.224 3.949 4.170 0.005 0.000 0.242 392 I C 2.416 178.554 176.117 0.035 0.000 1.091 392 I CA 0.987 62.308 61.300 0.035 0.000 1.368 392 I CB -0.295 37.761 38.000 0.094 0.000 1.058 392 I HN 0.189 nan 8.210 nan 0.000 0.410 393 E N 1.165 121.355 120.200 -0.017 0.000 2.097 393 E HA -0.293 4.060 4.350 0.005 0.000 0.196 393 E C 2.098 178.690 176.600 -0.013 0.000 1.000 393 E CA 1.364 57.768 56.400 0.007 0.000 0.804 393 E CB -0.184 29.508 29.700 -0.013 0.000 0.740 393 E HN 0.390 nan 8.360 nan 0.000 0.454 394 K N -0.308 120.022 120.400 -0.116 0.000 2.063 394 K HA -0.189 4.134 4.320 0.005 0.000 0.208 394 K C 2.123 178.683 176.600 -0.067 0.000 1.048 394 K CA 1.266 57.469 56.287 -0.140 0.000 0.928 394 K CB -0.173 32.168 32.500 -0.265 0.000 0.713 394 K HN 0.057 nan 8.250 nan 0.000 0.442 395 Y N 1.312 121.592 120.300 -0.033 0.000 2.181 395 Y HA -0.186 4.367 4.550 0.004 0.000 0.288 395 Y C 2.564 178.450 175.900 -0.024 0.000 1.146 395 Y CA 1.240 59.292 58.100 -0.081 0.000 1.164 395 Y CB -0.838 37.645 38.460 0.038 0.000 0.982 395 Y HN 0.258 nan 8.280 nan 0.000 0.515 396 Q N 0.166 120.147 119.800 0.300 0.000 2.084 396 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 396 Q C 1.471 177.615 176.000 0.240 0.000 0.978 396 Q CA 1.750 57.755 55.803 0.338 0.000 0.844 396 Q CB -0.034 28.846 28.738 0.237 0.000 0.898 396 Q HN 0.438 nan 8.270 nan 0.000 0.426 397 D N -0.421 120.054 120.400 0.125 0.000 2.144 397 D HA -0.101 4.542 4.640 0.005 0.000 0.199 397 D C 1.948 178.272 176.300 0.040 0.000 0.984 397 D CA 1.001 55.052 54.000 0.085 0.000 0.834 397 D CB -0.176 40.648 40.800 0.040 0.000 0.955 397 D HN 0.100 nan 8.370 nan 0.000 0.465 398 S N -0.194 115.478 115.700 -0.048 0.000 2.399 398 S HA -0.084 4.389 4.470 0.005 0.000 0.231 398 S C 1.777 176.291 174.600 -0.142 0.000 1.022 398 S CA 0.620 58.726 58.200 -0.156 0.000 0.983 398 S CB -0.243 62.789 63.200 -0.280 0.000 0.803 398 S HN 0.276 nan 8.310 nan 0.000 0.480 399 F N 0.961 120.953 119.950 0.071 0.000 2.187 399 F HA 0.091 4.621 4.527 0.004 0.000 0.295 399 F C 2.034 177.926 175.800 0.152 0.000 1.091 399 F CA 0.472 58.517 58.000 0.075 0.000 1.308 399 F CB -0.236 38.813 39.000 0.082 0.000 1.030 399 F HN 0.099 nan 8.300 nan 0.000 0.487 400 L N -0.536 120.909 121.223 0.370 0.000 2.046 400 L HA -0.241 4.101 4.340 0.005 0.000 0.208 400 L C 2.353 179.344 176.870 0.203 0.000 1.077 400 L CA 0.768 55.838 54.840 0.384 0.000 0.747 400 L CB -0.506 41.745 42.059 0.319 0.000 0.896 400 L HN 0.174 nan 8.230 nan 0.000 0.432 401 L N -0.179 121.062 121.223 0.030 0.000 1.994 401 L HA -0.178 4.165 4.340 0.005 0.000 0.208 401 L C 2.707 179.318 176.870 -0.431 0.000 1.071 401 L CA 2.101 56.792 54.840 -0.248 0.000 0.745 401 L CB -0.823 41.090 42.059 -0.242 0.000 0.892 401 L HN 0.174 nan 8.230 nan 0.000 0.431 402 A N -1.520 121.192 122.820 -0.181 0.000 1.933 402 A HA -0.248 4.074 4.320 0.005 0.000 0.218 402 A C 2.262 179.883 177.584 0.061 0.000 1.175 402 A CA 1.530 53.498 52.037 -0.116 0.000 0.628 402 A CB -0.898 18.081 19.000 -0.034 0.000 0.814 402 A HN 0.432 nan 8.150 nan 0.000 0.444 403 F N 0.756 120.695 119.950 -0.020 0.000 2.113 403 F HA -0.058 4.472 4.527 0.006 0.000 0.297 403 F C 2.091 177.851 175.800 -0.068 0.000 1.103 403 F CA 1.636 59.680 58.000 0.074 0.000 1.248 403 F CB -0.838 38.291 39.000 0.214 0.000 0.999 403 F HN 0.449 nan 8.300 nan 0.000 0.475 404 E N -0.812 119.266 120.200 -0.203 0.000 2.058 404 E HA -0.248 4.105 4.350 0.005 0.000 0.194 404 E C 2.211 178.665 176.600 -0.243 0.000 0.997 404 E CA 1.665 57.656 56.400 -0.681 0.000 0.801 404 E CB -0.280 29.092 29.700 -0.546 0.000 0.746 404 E HN 0.604 nan 8.360 nan 0.000 0.450 405 H N -1.863 117.114 119.070 -0.155 0.000 2.389 405 H HA -0.142 4.417 4.556 0.005 0.000 0.299 405 H C 1.923 177.217 175.328 -0.057 0.000 1.081 405 H CA 1.008 56.986 56.048 -0.116 0.000 1.345 405 H CB -0.032 29.656 29.762 -0.122 0.000 1.393 405 H HN 0.241 nan 8.280 nan 0.000 0.520 406 Y N 1.389 121.694 120.300 0.009 0.000 2.224 406 Y HA -0.210 4.343 4.550 0.005 0.000 0.289 406 Y C 2.209 178.211 175.900 0.171 0.000 1.146 406 Y CA 0.784 58.901 58.100 0.030 0.000 1.182 406 Y CB -0.198 38.298 38.460 0.061 0.000 0.983 406 Y HN 0.112 nan 8.280 nan 0.000 0.524 407 I N 0.725 121.390 120.570 0.158 0.000 2.286 407 I HA -0.321 3.852 4.170 0.005 0.000 0.248 407 I C 1.650 177.706 176.117 -0.100 0.000 1.115 407 I CA 1.348 62.674 61.300 0.043 0.000 1.392 407 I CB -1.306 36.662 38.000 -0.053 0.000 1.065 407 I HN 0.368 nan 8.210 nan 0.000 0.418 408 N N -0.080 118.560 118.700 -0.099 0.000 2.331 408 N HA -0.210 4.533 4.740 0.005 0.000 0.180 408 N C 1.850 177.293 175.510 -0.112 0.000 1.019 408 N CA 0.802 53.782 53.050 -0.117 0.000 0.881 408 N CB -0.491 37.941 38.487 -0.092 0.000 0.972 408 N HN 0.423 nan 8.380 nan 0.000 0.435 409 Y N 2.349 122.528 120.300 -0.203 0.000 2.133 409 Y HA -0.043 4.510 4.550 0.004 0.000 0.287 409 Y C 2.316 178.061 175.900 -0.259 0.000 1.134 409 Y CA 1.473 59.462 58.100 -0.185 0.000 1.133 409 Y CB -0.049 38.310 38.460 -0.169 0.000 0.987 409 Y HN -0.146 nan 8.280 nan 0.000 0.502 410 R N 1.006 121.267 120.500 -0.398 0.000 2.073 410 R HA -0.125 4.218 4.340 0.005 0.000 0.234 410 R C 0.058 176.021 176.300 -0.561 0.000 1.134 410 R CA 1.581 57.370 56.100 -0.519 0.000 0.952 410 R CB -0.673 29.358 30.300 -0.448 0.000 0.850 410 R HN 0.382 nan 8.270 nan 0.000 0.433 411 K N 1.170 121.285 120.400 -0.475 0.000 5.420 411 K HA -0.134 4.188 4.320 0.005 0.000 0.407 411 K C -0.772 175.467 176.600 -0.603 0.000 1.074 411 K CA 0.325 56.334 56.287 -0.464 0.000 1.247 411 K CB -1.296 30.947 32.500 -0.428 0.000 1.725 411 K HN 0.432 nan 8.250 nan 0.000 0.408 412 H N 1.334 120.070 119.070 -0.557 0.000 2.551 412 H HA 0.101 4.659 4.556 0.004 0.000 0.358 412 H C 0.662 175.740 175.328 -0.416 0.000 1.151 412 H CA -0.152 55.602 56.048 -0.490 0.000 1.374 412 H CB 0.697 30.030 29.762 -0.715 0.000 1.473 412 H HN 0.360 nan 8.280 nan 0.000 0.574 413 H N 0.578 119.636 119.070 -0.020 0.000 2.704 413 H HA 0.193 4.751 4.556 0.004 0.000 0.315 413 H C -0.349 174.976 175.328 -0.005 0.000 1.117 413 H CA -0.090 55.942 56.048 -0.027 0.000 1.129 413 H CB -0.131 29.613 29.762 -0.031 0.000 1.439 413 H HN 0.077 nan 8.280 nan 0.000 0.528 414 V N 2.024 121.987 119.914 0.082 0.000 2.350 414 V HA 0.109 4.231 4.120 0.005 0.000 0.285 414 V C 0.386 176.502 176.094 0.038 0.000 1.014 414 V CA -1.075 61.249 62.300 0.041 0.000 0.831 414 V CB 1.134 32.941 31.823 -0.028 0.000 1.000 414 V HN 0.526 nan 8.190 nan 0.000 0.433 415 T N 2.115 116.654 114.554 -0.026 0.000 2.905 415 T HA 0.033 4.386 4.350 0.005 0.000 0.299 415 T C 0.600 175.276 174.700 -0.041 0.000 1.024 415 T CA 0.192 62.219 62.100 -0.122 0.000 1.151 415 T CB -0.177 68.565 68.868 -0.209 0.000 0.987 415 T HN 0.851 nan 8.240 nan 0.000 0.535 416 H N 0.116 119.239 119.070 0.088 0.000 2.791 416 H HA -0.185 4.373 4.556 0.003 0.000 0.302 416 H C 0.507 175.910 175.328 0.126 0.000 1.198 416 H CA 0.716 56.825 56.048 0.102 0.000 1.145 416 H CB -2.254 27.541 29.762 0.054 0.000 1.385 416 H HN 0.815 nan 8.280 nan 0.000 0.409 417 F N -0.477 119.534 119.950 0.102 0.000 2.025 417 F HA -0.264 4.265 4.527 0.004 0.000 0.297 417 F C 2.565 178.509 175.800 0.239 0.000 1.132 417 F CA 2.568 60.600 58.000 0.053 0.000 1.191 417 F CB -0.390 38.617 39.000 0.012 0.000 0.963 417 F HN 0.472 nan 8.300 nan 0.000 0.481 418 W N 1.889 123.343 121.300 0.256 0.000 2.301 418 W HA -0.258 4.405 4.660 0.003 0.000 0.325 418 W C -0.759 175.740 176.519 -0.033 0.000 1.250 418 W CA 1.788 59.184 57.345 0.086 0.000 1.261 418 W CB -1.681 27.845 29.460 0.110 0.000 1.157 418 W HN 0.075 nan 8.180 nan 0.000 0.473 419 P HA -0.209 nan 4.420 nan 0.000 0.215 419 P C 1.229 178.406 177.300 -0.205 0.000 1.157 419 P CA 2.649 65.627 63.100 -0.204 0.000 0.874 419 P CB -0.327 31.328 31.700 -0.074 0.000 0.790 420 K N -0.803 119.555 120.400 -0.069 0.000 2.097 420 K HA -0.095 4.228 4.320 0.005 0.000 0.206 420 K C 2.153 178.689 176.600 -0.108 0.000 1.049 420 K CA 0.966 57.251 56.287 -0.005 0.000 0.933 420 K CB -0.759 31.851 32.500 0.184 0.000 0.717 420 K HN 0.143 nan 8.250 nan 0.000 0.442 421 L N 1.028 122.137 121.223 -0.190 0.000 2.027 421 L HA -0.162 4.181 4.340 0.005 0.000 0.206 421 L C 2.194 178.820 176.870 -0.408 0.000 1.074 421 L CA 1.156 55.761 54.840 -0.391 0.000 0.745 421 L CB -0.171 41.637 42.059 -0.419 0.000 0.898 421 L HN 0.231 nan 8.230 nan 0.000 0.433 422 L N -1.084 119.813 121.223 -0.544 0.000 2.127 422 L HA -0.292 4.051 4.340 0.005 0.000 0.211 422 L C 2.529 179.207 176.870 -0.320 0.000 1.089 422 L CA 1.031 55.555 54.840 -0.526 0.000 0.757 422 L CB -0.284 41.341 42.059 -0.724 0.000 0.899 422 L HN 0.354 nan 8.230 nan 0.000 0.434 423 M N -0.588 118.846 119.600 -0.276 0.000 2.229 423 M HA -0.135 4.348 4.480 0.005 0.000 0.264 423 M C 2.055 178.244 176.300 -0.185 0.000 1.063 423 M CA 1.547 56.731 55.300 -0.193 0.000 1.114 423 M CB -0.249 32.260 32.600 -0.151 0.000 1.387 423 M HN -0.069 nan 8.290 nan 0.000 0.420 424 K N -0.641 119.617 120.400 -0.237 0.000 2.147 424 K HA -0.011 4.312 4.320 0.005 0.000 0.205 424 K C 1.957 178.449 176.600 -0.180 0.000 1.049 424 K CA 1.114 57.258 56.287 -0.238 0.000 0.936 424 K CB -1.140 31.152 32.500 -0.348 0.000 0.722 424 K HN 0.280 nan 8.250 nan 0.000 0.446 425 V N 0.895 120.707 119.914 -0.169 0.000 2.407 425 V HA -0.205 3.917 4.120 0.005 0.000 0.248 425 V C 2.431 178.466 176.094 -0.098 0.000 1.055 425 V CA 2.116 64.344 62.300 -0.120 0.000 1.049 425 V CB -0.703 31.055 31.823 -0.107 0.000 0.662 425 V HN 0.374 nan 8.190 nan 0.000 0.455 426 T N -0.912 113.578 114.554 -0.106 0.000 2.904 426 T HA -0.150 4.203 4.350 0.005 0.000 0.267 426 T C 1.624 176.280 174.700 -0.073 0.000 1.059 426 T CA 1.376 63.427 62.100 -0.080 0.000 1.137 426 T CB -0.307 68.511 68.868 -0.082 0.000 0.879 426 T HN 0.511 nan 8.240 nan 0.000 0.467 427 D N 0.907 121.253 120.400 -0.090 0.000 2.144 427 D HA 0.021 4.664 4.640 0.005 0.000 0.200 427 D C 2.095 178.350 176.300 -0.075 0.000 0.978 427 D CA 0.719 54.670 54.000 -0.081 0.000 0.833 427 D CB -0.189 40.550 40.800 -0.100 0.000 0.961 427 D HN 0.382 nan 8.370 nan 0.000 0.470 428 L N 0.482 121.653 121.223 -0.087 0.000 2.201 428 L HA -0.102 4.240 4.340 0.005 0.000 0.212 428 L C 2.592 179.431 176.870 -0.051 0.000 1.105 428 L CA 0.605 55.397 54.840 -0.080 0.000 0.775 428 L CB -0.088 41.914 42.059 -0.094 0.000 0.913 428 L HN -0.095 nan 8.230 nan 0.000 0.440 429 R N -0.161 120.312 120.500 -0.044 0.000 2.066 429 R HA -0.145 4.198 4.340 0.005 0.000 0.232 429 R C 2.172 178.465 176.300 -0.012 0.000 1.131 429 R CA 1.412 57.498 56.100 -0.022 0.000 0.955 429 R CB -0.544 29.742 30.300 -0.024 0.000 0.851 429 R HN 0.312 nan 8.270 nan 0.000 0.432 430 M N 0.436 120.024 119.600 -0.020 0.000 2.117 430 M HA -0.139 4.343 4.480 0.005 0.000 0.262 430 M C 2.045 178.345 176.300 -0.000 0.000 1.065 430 M CA 1.598 56.892 55.300 -0.010 0.000 1.114 430 M CB -0.490 32.100 32.600 -0.018 0.000 1.361 430 M HN 0.050 nan 8.290 nan 0.000 0.408 431 I N 0.356 120.918 120.570 -0.014 0.000 2.208 431 I HA -0.232 3.941 4.170 0.005 0.000 0.245 431 I C 2.533 178.660 176.117 0.016 0.000 1.097 431 I CA 1.435 62.729 61.300 -0.010 0.000 1.363 431 I CB -0.956 37.017 38.000 -0.044 0.000 1.051 431 I HN 0.443 nan 8.210 nan 0.000 0.413 432 G N 0.102 108.909 108.800 0.011 0.000 2.408 432 G HA2 -0.178 3.785 3.960 0.005 0.000 0.217 432 G HA3 -0.178 3.785 3.960 0.005 0.000 0.217 432 G C 1.816 176.764 174.900 0.080 0.000 1.150 432 G CA 0.775 45.903 45.100 0.046 0.000 0.776 432 G HN 0.495 nan 8.290 nan 0.000 0.542 433 A N 0.017 122.868 122.820 0.051 0.000 1.872 433 A HA -0.002 4.321 4.320 0.005 0.000 0.214 433 A C 2.499 180.111 177.584 0.047 0.000 1.187 433 A CA 1.584 53.648 52.037 0.046 0.000 0.614 433 A CB -0.946 18.070 19.000 0.028 0.000 0.826 433 A HN 0.380 nan 8.150 nan 0.000 0.442 434 C N -0.951 118.379 119.300 0.049 0.000 2.419 434 C HA -0.095 4.367 4.460 0.005 0.000 0.281 434 C C 2.528 177.561 174.990 0.073 0.000 1.336 434 C CA 1.094 60.144 59.018 0.054 0.000 1.770 434 C CB -1.599 26.170 27.740 0.048 0.000 1.929 434 C HN 0.736 nan 8.230 nan 0.000 0.509 435 H N 0.619 119.675 119.070 -0.022 0.000 2.470 435 H HA -0.007 4.552 4.556 0.005 0.000 0.289 435 H C 2.213 177.507 175.328 -0.056 0.000 1.033 435 H CA 1.357 57.371 56.048 -0.057 0.000 1.331 435 H CB 0.060 29.735 29.762 -0.145 0.000 1.414 435 H HN 0.427 nan 8.280 nan 0.000 0.545 436 A N 0.782 123.547 122.820 -0.091 0.000 1.873 436 A HA -0.170 4.153 4.320 0.005 0.000 0.215 436 A C 2.721 180.281 177.584 -0.041 0.000 1.186 436 A CA 1.950 53.937 52.037 -0.083 0.000 0.616 436 A CB -0.793 18.216 19.000 0.015 0.000 0.823 436 A HN 0.618 nan 8.150 nan 0.000 0.442 437 S N -0.670 115.012 115.700 -0.029 0.000 2.428 437 S HA -0.117 4.356 4.470 0.005 0.000 0.230 437 S C 1.901 176.465 174.600 -0.060 0.000 1.014 437 S CA 1.247 59.417 58.200 -0.051 0.000 0.957 437 S CB -0.281 62.912 63.200 -0.012 0.000 0.784 437 S HN 0.442 nan 8.310 nan 0.000 0.499 438 R N 0.751 121.258 120.500 0.010 0.000 2.148 438 R HA 0.213 4.556 4.340 0.005 0.000 0.223 438 R C 1.714 178.043 176.300 0.049 0.000 1.088 438 R CA 0.818 56.983 56.100 0.107 0.000 0.985 438 R CB -1.172 29.176 30.300 0.079 0.000 0.880 438 R HN 0.491 nan 8.270 nan 0.000 0.451 439 F N 0.211 120.008 119.950 -0.255 0.000 2.234 439 F HA -0.014 4.516 4.527 0.005 0.000 0.299 439 F C 1.422 177.167 175.800 -0.091 0.000 1.087 439 F CA 1.169 59.043 58.000 -0.210 0.000 1.340 439 F CB -0.046 38.727 39.000 -0.378 0.000 1.031 439 F HN -0.013 nan 8.300 nan 0.000 0.500 440 L N -0.743 120.373 121.223 -0.177 0.000 2.141 440 L HA -0.230 4.113 4.340 0.005 0.000 0.209 440 L C 2.502 179.189 176.870 -0.304 0.000 1.094 440 L CA 0.972 55.638 54.840 -0.290 0.000 0.763 440 L CB -0.956 40.936 42.059 -0.278 0.000 0.908 440 L HN 0.203 nan 8.230 nan 0.000 0.437 441 H N -0.592 118.407 119.070 -0.117 0.000 2.428 441 H HA -0.048 4.511 4.556 0.004 0.000 0.296 441 H C 2.319 177.574 175.328 -0.122 0.000 1.062 441 H CA 1.204 57.194 56.048 -0.097 0.000 1.350 441 H CB -0.015 29.712 29.762 -0.058 0.000 1.403 441 H HN 0.382 nan 8.280 nan 0.000 0.533 442 M N 0.412 119.994 119.600 -0.030 0.000 2.175 442 M HA -0.107 4.376 4.480 0.005 0.000 0.264 442 M C 1.812 178.124 176.300 0.021 0.000 1.063 442 M CA 1.342 56.623 55.300 -0.032 0.000 1.119 442 M CB -0.088 32.568 32.600 0.092 0.000 1.377 442 M HN 0.042 nan 8.290 nan 0.000 0.415 443 K N -0.140 120.098 120.400 -0.271 0.000 2.555 443 K HA 0.023 4.346 4.320 0.005 0.000 0.193 443 K C 1.373 177.826 176.600 -0.245 0.000 1.032 443 K CA 0.399 56.414 56.287 -0.453 0.000 1.004 443 K CB 0.241 32.371 32.500 -0.616 0.000 0.804 443 K HN 0.231 nan 8.250 nan 0.000 0.496 444 V N 0.050 119.881 119.914 -0.138 0.000 3.307 444 V HA -0.018 4.105 4.120 0.005 0.000 0.244 444 V C 1.493 177.558 176.094 -0.048 0.000 1.196 444 V CA 0.751 63.001 62.300 -0.083 0.000 1.132 444 V CB 0.325 32.117 31.823 -0.052 0.000 0.875 444 V HN 0.191 nan 8.190 nan 0.000 0.468 445 E N -0.673 119.499 120.200 -0.046 0.000 2.251 445 E HA 0.064 4.417 4.350 0.005 0.000 0.194 445 E C 0.425 176.987 176.600 -0.064 0.000 0.964 445 E CA 0.332 56.701 56.400 -0.052 0.000 0.868 445 E CB 0.386 30.046 29.700 -0.066 0.000 0.828 445 E HN 0.465 nan 8.360 nan 0.000 0.481 446 C N 3.948 123.206 119.300 -0.070 0.000 2.369 446 C HA 0.347 4.809 4.460 0.005 0.000 0.358 446 C C -1.986 173.132 174.990 0.213 0.000 1.274 446 C CA -1.846 57.145 59.018 -0.045 0.000 1.935 446 C CB 0.430 27.910 27.740 -0.434 0.000 2.431 446 C HN 0.227 nan 8.230 nan 0.000 0.545 447 P HA 0.100 nan 4.420 nan 0.000 0.271 447 P C 0.650 178.166 177.300 0.360 0.000 1.218 447 P CA 0.337 63.553 63.100 0.193 0.000 0.780 447 P CB 0.511 32.291 31.700 0.133 0.000 0.901 448 T N 0.935 115.627 114.554 0.229 0.000 2.778 448 T HA -0.180 4.173 4.350 0.005 0.000 0.269 448 T C 1.574 176.487 174.700 0.356 0.000 1.050 448 T CA 1.498 63.748 62.100 0.249 0.000 1.137 448 T CB -0.357 68.559 68.868 0.080 0.000 0.860 448 T HN 0.551 nan 8.240 nan 0.000 0.468 449 E N 0.666 121.018 120.200 0.253 0.000 2.097 449 E HA -0.096 4.256 4.350 0.005 0.000 0.196 449 E C 1.841 178.586 176.600 0.242 0.000 1.000 449 E CA 0.923 57.446 56.400 0.206 0.000 0.804 449 E CB -0.274 29.509 29.700 0.138 0.000 0.740 449 E HN 0.493 nan 8.360 nan 0.000 0.454 450 L N 0.286 121.683 121.223 0.291 0.000 2.622 450 L HA -0.004 4.338 4.340 0.005 0.000 0.233 450 L C 0.153 177.129 176.870 0.177 0.000 1.156 450 L CA 0.011 54.982 54.840 0.218 0.000 0.866 450 L CB -0.110 42.127 42.059 0.297 0.000 0.980 450 L HN -0.040 nan 8.230 nan 0.000 0.448 451 F N 0.805 120.955 119.950 0.334 0.000 2.313 451 F HA 0.367 4.896 4.527 0.004 0.000 0.369 451 F C -1.920 174.083 175.800 0.339 0.000 1.109 451 F CA -2.627 55.639 58.000 0.443 0.000 1.132 451 F CB 0.350 39.580 39.000 0.384 0.000 1.291 451 F HN -0.237 nan 8.300 nan 0.000 0.496 452 P HA -0.001 nan 4.420 nan 0.000 0.267 452 P C -1.717 175.784 177.300 0.336 0.000 1.200 452 P CA -0.898 62.382 63.100 0.299 0.000 0.772 452 P CB 0.422 32.245 31.700 0.204 0.000 0.855 453 P HA -0.183 nan 4.420 nan 0.000 0.214 453 P C 1.342 178.737 177.300 0.158 0.000 1.163 453 P CA 1.795 64.996 63.100 0.169 0.000 0.889 453 P CB -0.072 31.694 31.700 0.110 0.000 0.790 454 L N -2.494 118.814 121.223 0.142 0.000 2.265 454 L HA -0.126 4.216 4.340 0.005 0.000 0.215 454 L C 2.718 179.677 176.870 0.147 0.000 1.117 454 L CA 0.946 55.847 54.840 0.102 0.000 0.782 454 L CB -0.850 41.251 42.059 0.071 0.000 0.914 454 L HN -0.095 nan 8.230 nan 0.000 0.441 455 F N 0.648 120.654 119.950 0.095 0.000 2.206 455 F HA -0.114 4.415 4.527 0.004 0.000 0.298 455 F C 2.035 177.984 175.800 0.249 0.000 1.090 455 F CA 1.222 59.324 58.000 0.169 0.000 1.323 455 F CB -0.203 38.959 39.000 0.269 0.000 1.028 455 F HN -0.119 nan 8.300 nan 0.000 0.492 456 L N -0.109 121.217 121.223 0.172 0.000 2.027 456 L HA -0.156 4.187 4.340 0.005 0.000 0.206 456 L C 2.511 179.376 176.870 -0.009 0.000 1.074 456 L CA 1.677 56.595 54.840 0.130 0.000 0.745 456 L CB -0.764 41.407 42.059 0.187 0.000 0.898 456 L HN 0.069 nan 8.230 nan 0.000 0.433 457 E N 0.252 120.442 120.200 -0.017 0.000 2.058 457 E HA -0.182 4.171 4.350 0.005 0.000 0.194 457 E C 2.118 178.617 176.600 -0.168 0.000 0.997 457 E CA 1.501 57.865 56.400 -0.060 0.000 0.801 457 E CB -0.386 29.296 29.700 -0.031 0.000 0.746 457 E HN 0.158 nan 8.360 nan 0.000 0.450 458 V N -0.058 119.681 119.914 -0.292 0.000 2.278 458 V HA -0.245 3.877 4.120 0.005 0.000 0.251 458 V C 1.286 176.979 176.094 -0.668 0.000 1.062 458 V CA 1.967 63.941 62.300 -0.543 0.000 1.038 458 V CB -0.537 30.781 31.823 -0.843 0.000 0.646 458 V HN 0.263 nan 8.190 nan 0.000 0.447 459 F N 0.549 120.275 119.950 -0.373 0.000 2.883 459 F HA 0.316 4.846 4.527 0.004 0.000 0.312 459 F C 1.037 176.595 175.800 -0.402 0.000 1.246 459 F CA -0.920 56.751 58.000 -0.548 0.000 1.238 459 F CB -0.514 37.763 39.000 -1.205 0.000 1.195 459 F HN 0.281 nan 8.300 nan 0.000 0.526 460 E N 0.000 120.157 120.200 -0.072 0.000 2.725 460 E HA 0.000 4.353 4.350 0.005 0.000 0.291 460 E CA 0.000 56.412 56.400 0.020 0.000 0.976 460 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440