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 3oy3_1_B DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIIIEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 228 G C 0.000 174.890 174.900 -0.017 0.000 0.946 228 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 229 S N 1.832 117.525 115.700 -0.013 0.000 2.565 229 S HA 0.399 4.869 4.470 -0.001 0.000 0.276 229 S C -1.118 173.520 174.600 0.063 0.000 1.326 229 S CA -0.761 57.453 58.200 0.025 0.000 1.045 229 S CB 1.860 65.077 63.200 0.030 0.000 0.918 229 S HN 0.050 nan 8.310 nan 0.000 0.505 230 P HA -0.061 nan 4.420 nan 0.000 0.217 230 P C 0.338 177.681 177.300 0.072 0.000 1.148 230 P CA 1.118 64.250 63.100 0.054 0.000 0.828 230 P CB 0.055 31.777 31.700 0.037 0.000 0.783 231 N N -2.694 116.056 118.700 0.084 0.000 2.238 231 N HA 0.061 4.800 4.740 -0.001 0.000 0.222 231 N C -0.401 175.175 175.510 0.111 0.000 1.133 231 N CA -0.456 52.640 53.050 0.077 0.000 0.854 231 N CB -0.300 38.219 38.487 0.054 0.000 1.041 231 N HN 0.069 nan 8.380 nan 0.000 0.510 232 Y N 1.391 121.698 120.300 0.012 0.000 2.544 232 Y HA 0.144 4.693 4.550 -0.001 0.000 0.330 232 Y C -0.347 175.562 175.900 0.016 0.000 1.136 232 Y CA -0.185 57.923 58.100 0.013 0.000 1.417 232 Y CB 0.305 38.770 38.460 0.007 0.000 1.229 232 Y HN 0.025 nan 8.280 nan 0.000 0.532 233 D N 6.466 126.539 120.400 -0.544 0.000 2.481 233 D HA 0.113 4.752 4.640 -0.001 0.000 0.246 233 D C 0.540 176.356 176.300 -0.807 0.000 1.109 233 D CA -0.549 53.122 54.000 -0.548 0.000 0.845 233 D CB 1.276 41.959 40.800 -0.196 0.000 1.160 233 D HN 0.807 nan 8.370 nan 0.000 0.534 234 K N 2.378 122.256 120.400 -0.869 0.000 2.211 234 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 234 K C 0.932 177.290 176.600 -0.403 0.000 1.047 234 K CA 0.925 56.826 56.287 -0.643 0.000 0.935 234 K CB -0.047 32.191 32.500 -0.437 0.000 0.728 234 K HN 0.441 nan 8.250 nan 0.000 0.452 235 W N 1.654 122.835 121.300 -0.199 0.000 2.996 235 W HA 0.168 4.827 4.660 -0.001 0.000 0.270 235 W C 0.295 176.742 176.519 -0.121 0.000 1.280 235 W CA -0.720 56.549 57.345 -0.126 0.000 1.549 235 W CB 0.605 29.998 29.460 -0.111 0.000 1.079 235 W HN -0.102 nan 8.180 nan 0.000 0.629 236 E N 1.809 122.050 120.200 0.069 0.000 2.338 236 E HA 0.169 4.518 4.350 -0.001 0.000 0.272 236 E C 0.255 176.871 176.600 0.026 0.000 1.029 236 E CA 0.258 56.674 56.400 0.026 0.000 0.872 236 E CB 0.725 30.412 29.700 -0.021 0.000 1.015 236 E HN 0.171 nan 8.360 nan 0.000 0.417 237 M N -0.130 119.480 119.600 0.016 0.000 2.745 237 M HA 0.577 5.056 4.480 -0.001 0.000 0.290 237 M C -0.421 175.888 176.300 0.014 0.000 1.262 237 M CA -1.088 54.226 55.300 0.023 0.000 0.795 237 M CB 1.689 34.264 32.600 -0.040 0.000 1.758 237 M HN -0.037 nan 8.290 nan 0.000 0.461 238 E N 0.776 121.003 120.200 0.046 0.000 2.146 238 E HA 0.329 4.678 4.350 -0.001 0.000 0.282 238 E C 0.529 177.137 176.600 0.014 0.000 0.989 238 E CA -0.010 56.410 56.400 0.032 0.000 0.799 238 E CB 1.406 31.149 29.700 0.073 0.000 1.088 238 E HN 0.707 nan 8.360 nan 0.000 0.397 239 R N 1.535 121.996 120.500 -0.066 0.000 2.133 239 R HA -0.173 4.166 4.340 -0.001 0.000 0.247 239 R C 1.595 177.915 176.300 0.034 0.000 1.151 239 R CA 2.280 58.308 56.100 -0.119 0.000 0.971 239 R CB -0.200 29.918 30.300 -0.304 0.000 0.866 239 R HN 0.703 nan 8.270 nan 0.000 0.447 240 T N -2.101 112.475 114.554 0.037 0.000 3.072 240 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 240 T C 1.012 175.783 174.700 0.118 0.000 1.127 240 T CA 0.897 63.040 62.100 0.071 0.000 1.107 240 T CB -0.057 68.840 68.868 0.049 0.000 0.910 240 T HN 0.117 nan 8.240 nan 0.000 0.513 241 D N 1.120 121.612 120.400 0.153 0.000 2.350 241 D HA 0.135 4.774 4.640 -0.001 0.000 0.216 241 D C 0.431 176.905 176.300 0.290 0.000 0.968 241 D CA 0.540 54.692 54.000 0.253 0.000 0.894 241 D CB 0.026 41.035 40.800 0.349 0.000 0.909 241 D HN 0.508 nan 8.370 nan 0.000 0.520 242 I N 0.715 121.410 120.570 0.208 0.000 2.362 242 I HA 0.089 4.258 4.170 -0.001 0.000 0.289 242 I C 0.041 176.249 176.117 0.152 0.000 0.994 242 I CA -0.399 61.018 61.300 0.194 0.000 1.158 242 I CB 1.994 40.095 38.000 0.168 0.000 1.315 242 I HN -0.376 nan 8.210 nan 0.000 0.451 243 T N 7.231 121.861 114.554 0.127 0.000 2.814 243 T HA 0.332 4.681 4.350 -0.001 0.000 0.297 243 T C 0.161 174.895 174.700 0.056 0.000 0.956 243 T CA -0.287 61.863 62.100 0.085 0.000 1.123 243 T CB 0.364 69.275 68.868 0.073 0.000 0.902 243 T HN 0.279 nan 8.240 nan 0.000 0.528 244 M N 3.919 123.540 119.600 0.036 0.000 2.209 244 M HA 0.422 4.901 4.480 -0.001 0.000 0.355 244 M C 0.409 176.721 176.300 0.019 0.000 1.171 244 M CA -0.345 54.950 55.300 -0.007 0.000 1.069 244 M CB 1.538 34.096 32.600 -0.070 0.000 1.622 244 M HN 0.597 nan 8.290 nan 0.000 0.459 245 K N 0.969 121.387 120.400 0.029 0.000 1.828 245 K HA 0.427 4.746 4.320 -0.001 0.000 0.268 245 K C -0.277 176.408 176.600 0.141 0.000 0.973 245 K CA -0.791 55.541 56.287 0.075 0.000 1.093 245 K CB 0.299 32.827 32.500 0.047 0.000 2.798 245 K HN 0.741 nan 8.250 nan 0.000 1.015 246 H N 0.591 119.735 119.070 0.123 0.000 2.607 246 H HA 0.212 4.767 4.556 -0.001 0.000 0.367 246 H C -0.283 175.084 175.328 0.065 0.000 1.181 246 H CA -0.747 55.373 56.048 0.120 0.000 1.402 246 H CB 0.630 30.416 29.762 0.040 0.000 1.474 246 H HN 0.229 nan 8.280 nan 0.000 0.596 247 K N 2.238 122.606 120.400 -0.053 0.000 2.401 247 K HA 0.130 4.450 4.320 -0.001 0.000 0.278 247 K C -0.893 175.604 176.600 -0.171 0.000 1.018 247 K CA -0.309 55.689 56.287 -0.482 0.000 0.981 247 K CB 0.370 32.584 32.500 -0.477 0.000 0.933 247 K HN 0.593 nan 8.250 nan 0.000 0.477 248 L N 2.958 124.044 121.223 -0.229 0.000 2.325 248 L HA 0.334 4.673 4.340 -0.001 0.000 0.279 248 L C 1.113 177.905 176.870 -0.129 0.000 1.054 248 L CA 0.140 54.922 54.840 -0.096 0.000 0.804 248 L CB 1.552 43.553 42.059 -0.096 0.000 1.200 248 L HN 1.082 nan 8.230 nan 0.000 0.436 249 G N 1.481 110.222 108.800 -0.098 0.000 2.137 249 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.237 249 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.237 249 G C 0.856 175.771 174.900 0.025 0.000 1.002 249 G CA 0.248 45.296 45.100 -0.085 0.000 0.702 249 G HN 1.382 nan 8.290 nan 0.000 0.515 250 G N -0.987 107.813 108.800 -0.000 0.000 2.187 250 G HA2 0.228 4.187 3.960 -0.001 0.000 0.261 250 G HA3 0.228 4.187 3.960 -0.001 0.000 0.261 250 G C 1.913 176.820 174.900 0.012 0.000 1.000 250 G CA 1.093 46.201 45.100 0.013 0.000 0.718 250 G HN 2.619 nan 8.290 nan 0.000 0.519 251 G N -1.917 106.881 108.800 -0.004 0.000 2.225 251 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 251 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 251 G C 1.052 175.951 174.900 -0.001 0.000 0.988 251 G CA 1.191 46.285 45.100 -0.010 0.000 0.625 251 G HN 0.802 nan 8.290 nan 0.000 0.527 252 Q N -0.924 118.897 119.800 0.034 0.000 2.369 252 Q HA 0.107 4.446 4.340 -0.001 0.000 0.206 252 Q C 1.307 177.194 176.000 -0.188 0.000 0.963 252 Q CA 1.039 56.833 55.803 -0.015 0.000 0.894 252 Q CB 0.001 28.781 28.738 0.069 0.000 0.965 252 Q HN 0.756 nan 8.270 nan 0.000 0.475 253 Y N -0.853 119.354 120.300 -0.155 0.000 2.531 253 Y HA 0.326 4.875 4.550 -0.001 0.000 0.249 253 Y C 1.284 177.108 175.900 -0.126 0.000 1.168 253 Y CA 0.327 58.285 58.100 -0.236 0.000 1.226 253 Y CB 0.727 38.895 38.460 -0.486 0.000 1.177 253 Y HN 0.142 nan 8.280 nan 0.000 0.527 254 G N 0.464 109.259 108.800 -0.008 0.000 2.568 254 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 254 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 254 G C -0.377 174.532 174.900 0.016 0.000 1.321 254 G CA -0.726 44.385 45.100 0.019 0.000 0.893 254 G HN 0.049 nan 8.290 nan 0.000 0.569 255 E N 0.563 120.818 120.200 0.091 0.000 2.148 255 E HA 0.390 4.740 4.350 -0.001 0.000 0.308 255 E C 0.102 176.815 176.600 0.188 0.000 1.278 255 E CA 0.112 56.613 56.400 0.169 0.000 1.368 255 E CB 0.375 30.250 29.700 0.292 0.000 1.229 255 E HN 0.503 nan 8.360 nan 0.000 0.494 256 V N 2.412 122.306 119.914 -0.034 0.000 2.417 256 V HA 0.336 4.455 4.120 -0.001 0.000 0.291 256 V C -0.622 175.315 176.094 -0.262 0.000 1.024 256 V CA -0.761 61.546 62.300 0.011 0.000 0.861 256 V CB 0.760 32.626 31.823 0.072 0.000 0.985 256 V HN 0.269 nan 8.190 nan 0.000 0.436 257 Y N 1.446 121.725 120.300 -0.035 0.000 2.524 257 Y HA 0.471 5.020 4.550 -0.001 0.000 0.344 257 Y C 0.353 176.184 175.900 -0.115 0.000 1.012 257 Y CA -0.957 57.084 58.100 -0.098 0.000 1.068 257 Y CB 1.549 39.939 38.460 -0.117 0.000 1.249 257 Y HN 0.631 nan 8.280 nan 0.000 0.468 258 E N 0.827 120.949 120.200 -0.130 0.000 2.354 258 E HA 0.555 4.904 4.350 -0.001 0.000 0.269 258 E C -0.356 176.189 176.600 -0.092 0.000 1.036 258 E CA -0.152 56.157 56.400 -0.151 0.000 0.876 258 E CB 0.772 30.196 29.700 -0.461 0.000 1.009 258 E HN 0.894 nan 8.360 nan 0.000 0.416 259 G N 1.177 109.951 108.800 -0.043 0.000 2.727 259 G HA2 0.520 4.479 3.960 -0.001 0.000 0.289 259 G HA3 0.520 4.479 3.960 -0.001 0.000 0.289 259 G C -1.562 173.352 174.900 0.024 0.000 1.418 259 G CA -0.519 44.575 45.100 -0.010 0.000 0.818 259 G HN 0.440 nan 8.290 nan 0.000 0.486 260 V N 0.218 120.177 119.914 0.075 0.000 2.525 260 V HA 0.349 4.469 4.120 -0.001 0.000 0.299 260 V C -1.174 175.068 176.094 0.247 0.000 1.034 260 V CA -0.749 61.630 62.300 0.132 0.000 0.863 260 V CB 1.950 33.823 31.823 0.084 0.000 0.999 260 V HN 0.731 nan 8.190 nan 0.000 0.423 261 W N 5.529 126.881 121.300 0.087 0.000 2.666 261 W HA 0.327 4.986 4.660 -0.001 0.000 0.365 261 W C 0.983 177.588 176.519 0.143 0.000 1.224 261 W CA -1.065 56.362 57.345 0.136 0.000 1.515 261 W CB 0.283 29.839 29.460 0.159 0.000 1.562 261 W HN 0.672 nan 8.180 nan 0.000 0.455 262 K N 3.257 123.861 120.400 0.339 0.000 2.026 262 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 262 K C 2.031 178.628 176.600 -0.004 0.000 1.048 262 K CA 1.991 58.360 56.287 0.137 0.000 0.929 262 K CB -0.108 32.464 32.500 0.120 0.000 0.713 262 K HN 0.345 nan 8.250 nan 0.000 0.439 263 K N 0.025 120.385 120.400 -0.066 0.000 2.211 263 K HA -0.175 4.145 4.320 -0.001 0.000 0.204 263 K C 0.685 176.896 176.600 -0.649 0.000 1.047 263 K CA 1.458 57.532 56.287 -0.354 0.000 0.935 263 K CB 0.062 32.306 32.500 -0.427 0.000 0.728 263 K HN 0.228 nan 8.250 nan 0.000 0.452 264 Y N -0.016 120.006 120.300 -0.464 0.000 2.557 264 Y HA 0.262 4.812 4.550 -0.001 0.000 0.247 264 Y C 0.132 175.896 175.900 -0.228 0.000 1.164 264 Y CA -0.222 57.608 58.100 -0.450 0.000 1.218 264 Y CB 0.881 38.844 38.460 -0.828 0.000 1.210 264 Y HN -0.070 nan 8.280 nan 0.000 0.529 265 S N 1.120 116.801 115.700 -0.031 0.000 3.614 265 S HA -0.213 4.257 4.470 -0.001 0.000 0.360 265 S C -0.534 174.103 174.600 0.062 0.000 1.023 265 S CA 0.439 58.647 58.200 0.014 0.000 1.114 265 S CB -1.545 61.648 63.200 -0.013 0.000 0.907 265 S HN 0.349 nan 8.310 nan 0.000 0.470 266 L N 1.703 123.003 121.223 0.129 0.000 2.349 266 L HA 0.538 4.877 4.340 -0.001 0.000 0.278 266 L C 0.161 177.144 176.870 0.187 0.000 0.996 266 L CA 0.110 55.053 54.840 0.171 0.000 0.825 266 L CB 1.614 43.823 42.059 0.250 0.000 1.243 266 L HN 0.147 nan 8.230 nan 0.000 0.412 267 T N 4.949 119.573 114.554 0.116 0.000 2.834 267 T HA 0.500 4.849 4.350 -0.001 0.000 0.298 267 T C 0.043 174.839 174.700 0.161 0.000 0.966 267 T CA -0.029 62.108 62.100 0.062 0.000 1.141 267 T CB 0.466 69.285 68.868 -0.080 0.000 0.905 267 T HN 0.550 nan 8.240 nan 0.000 0.535 268 V N 0.199 120.203 119.914 0.150 0.000 3.155 268 V HA 1.028 5.148 4.120 -0.001 0.000 0.313 268 V C -0.388 175.836 176.094 0.218 0.000 1.162 268 V CA -1.638 60.777 62.300 0.191 0.000 1.048 268 V CB 1.699 33.602 31.823 0.134 0.000 1.092 268 V HN 0.951 nan 8.190 nan 0.000 0.447 269 A N 0.830 123.764 122.820 0.190 0.000 2.350 269 A HA 0.882 5.201 4.320 -0.001 0.000 0.324 269 A C -0.838 176.789 177.584 0.070 0.000 1.118 269 A CA -0.691 51.445 52.037 0.165 0.000 0.783 269 A CB 1.692 20.789 19.000 0.162 0.000 1.236 269 A HN 1.339 nan 8.150 nan 0.000 0.457 270 V N 2.680 122.620 119.914 0.044 0.000 2.443 270 V HA 0.365 4.484 4.120 -0.001 0.000 0.293 270 V C 0.042 176.167 176.094 0.052 0.000 1.021 270 V CA -0.669 61.603 62.300 -0.047 0.000 0.848 270 V CB 1.499 33.151 31.823 -0.285 0.000 0.998 270 V HN 0.928 nan 8.190 nan 0.000 0.424 271 K N 2.443 122.901 120.400 0.096 0.000 2.172 271 K HA 0.648 4.968 4.320 -0.001 0.000 0.276 271 K C -0.436 176.377 176.600 0.356 0.000 1.013 271 K CA -0.105 56.312 56.287 0.217 0.000 0.913 271 K CB 1.475 34.069 32.500 0.157 0.000 1.055 271 K HN 0.762 nan 8.250 nan 0.000 0.461 272 T N 2.860 117.640 114.554 0.377 0.000 2.906 272 T HA 0.375 4.724 4.350 -0.001 0.000 0.295 272 T C -0.237 174.577 174.700 0.191 0.000 1.075 272 T CA -0.716 61.553 62.100 0.281 0.000 1.005 272 T CB 1.400 70.324 68.868 0.093 0.000 1.136 272 T HN 0.541 nan 8.240 nan 0.000 0.498 273 L N 2.273 123.443 121.223 -0.088 0.000 2.670 273 L HA 0.689 5.028 4.340 -0.001 0.000 0.177 273 L C -0.545 176.237 176.870 -0.146 0.000 1.181 273 L CA 0.777 55.500 54.840 -0.195 0.000 0.856 273 L CB -0.173 41.555 42.059 -0.552 0.000 1.205 273 L HN 0.670 nan 8.230 nan 0.000 0.506 274 K N -0.092 120.168 120.400 -0.232 0.000 10.012 274 K HA -0.120 4.199 4.320 -0.001 0.000 0.942 274 K C 0.620 177.058 176.600 -0.269 0.000 2.417 274 K CA 0.617 56.787 56.287 -0.194 0.000 1.482 274 K CB -0.438 32.002 32.500 -0.100 0.000 1.762 274 K HN 0.189 nan 8.250 nan 0.000 0.414 275 E N 1.270 121.327 120.200 -0.240 0.000 2.136 275 E HA -0.234 4.116 4.350 -0.001 0.000 0.208 275 E C -0.139 176.338 176.600 -0.205 0.000 1.035 275 E CA 2.327 58.581 56.400 -0.243 0.000 0.838 275 E CB -0.403 29.200 29.700 -0.162 0.000 0.748 275 E HN 0.738 nan 8.360 nan 0.000 0.459 276 D N 1.888 122.202 120.400 -0.144 0.000 2.552 276 D HA -0.063 4.576 4.640 -0.001 0.000 0.274 276 D C 0.104 176.332 176.300 -0.120 0.000 1.406 276 D CA 0.526 54.461 54.000 -0.108 0.000 1.311 276 D CB -0.263 40.494 40.800 -0.073 0.000 1.146 276 D HN 0.100 nan 8.370 nan 0.000 0.541 277 T N -0.471 114.007 114.554 -0.127 0.000 3.193 277 T HA -0.017 4.333 4.350 -0.001 0.000 0.407 277 T C 1.203 175.863 174.700 -0.067 0.000 1.146 277 T CA -0.519 61.508 62.100 -0.122 0.000 1.085 277 T CB 0.206 69.012 68.868 -0.103 0.000 1.424 277 T HN 0.391 nan 8.240 nan 0.000 0.521 278 M N -1.225 118.352 119.600 -0.038 0.000 2.983 278 M HA -0.156 4.323 4.480 -0.001 0.000 0.203 278 M C 0.750 177.054 176.300 0.006 0.000 0.601 278 M CA 1.359 56.651 55.300 -0.013 0.000 0.778 278 M CB -2.028 30.562 32.600 -0.017 0.000 2.782 278 M HN 0.892 nan 8.290 nan 0.000 0.290 279 E N -0.621 119.586 120.200 0.012 0.000 2.476 279 E HA 0.246 4.595 4.350 -0.001 0.000 0.196 279 E C 1.559 178.224 176.600 0.107 0.000 1.029 279 E CA 0.238 56.669 56.400 0.052 0.000 0.896 279 E CB 0.554 30.290 29.700 0.061 0.000 1.012 279 E HN 0.401 nan 8.360 nan 0.000 0.475 280 V N 1.498 121.469 119.914 0.095 0.000 2.343 280 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 280 V C 2.407 178.623 176.094 0.204 0.000 1.051 280 V CA 2.227 64.641 62.300 0.190 0.000 1.036 280 V CB -0.356 31.573 31.823 0.177 0.000 0.654 280 V HN 0.342 nan 8.190 nan 0.000 0.451 281 E N 0.283 120.551 120.200 0.114 0.000 2.051 281 E HA -0.303 4.046 4.350 -0.001 0.000 0.192 281 E C 2.156 178.792 176.600 0.061 0.000 0.991 281 E CA 1.669 58.112 56.400 0.071 0.000 0.799 281 E CB -0.115 29.604 29.700 0.032 0.000 0.748 281 E HN 0.564 nan 8.360 nan 0.000 0.449 282 E N -0.234 120.004 120.200 0.064 0.000 2.153 282 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 282 E C 1.557 178.182 176.600 0.041 0.000 0.988 282 E CA 0.948 57.362 56.400 0.022 0.000 0.811 282 E CB -0.328 29.380 29.700 0.014 0.000 0.746 282 E HN 0.397 nan 8.360 nan 0.000 0.466 283 F N -0.083 119.864 119.950 -0.004 0.000 2.163 283 F HA -0.050 4.477 4.527 -0.001 0.000 0.297 283 F C 1.760 177.523 175.800 -0.061 0.000 1.094 283 F CA 1.011 59.014 58.000 0.005 0.000 1.290 283 F CB 0.060 39.132 39.000 0.120 0.000 1.017 283 F HN -0.001 nan 8.300 nan 0.000 0.483 284 L N 0.125 121.457 121.223 0.181 0.000 2.093 284 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 284 L C 2.415 179.228 176.870 -0.094 0.000 1.085 284 L CA 1.553 56.394 54.840 0.001 0.000 0.755 284 L CB -0.661 41.388 42.059 -0.017 0.000 0.904 284 L HN 0.101 nan 8.230 nan 0.000 0.435 285 K N 0.619 120.967 120.400 -0.085 0.000 2.026 285 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 285 K C 2.050 178.530 176.600 -0.200 0.000 1.048 285 K CA 1.658 57.865 56.287 -0.134 0.000 0.929 285 K CB -0.039 32.390 32.500 -0.117 0.000 0.713 285 K HN 0.218 nan 8.250 nan 0.000 0.439 286 E N -0.179 119.881 120.200 -0.233 0.000 2.070 286 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 286 E C 1.810 178.207 176.600 -0.337 0.000 1.004 286 E CA 1.346 57.559 56.400 -0.312 0.000 0.805 286 E CB -0.221 29.239 29.700 -0.400 0.000 0.744 286 E HN 0.455 nan 8.360 nan 0.000 0.451 287 A N 1.168 123.776 122.820 -0.353 0.000 1.883 287 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 287 A C 2.429 179.805 177.584 -0.346 0.000 1.186 287 A CA 2.143 53.966 52.037 -0.356 0.000 0.624 287 A CB -0.970 17.855 19.000 -0.291 0.000 0.822 287 A HN 0.442 nan 8.150 nan 0.000 0.444 288 A N -0.736 121.926 122.820 -0.263 0.000 1.908 288 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 288 A C 2.257 179.719 177.584 -0.204 0.000 1.181 288 A CA 1.873 53.779 52.037 -0.218 0.000 0.627 288 A CB -0.992 17.915 19.000 -0.155 0.000 0.818 288 A HN 0.414 nan 8.150 nan 0.000 0.445 289 V N -0.159 119.623 119.914 -0.219 0.000 2.343 289 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 289 V C 2.641 178.655 176.094 -0.133 0.000 1.051 289 V CA 2.305 64.486 62.300 -0.199 0.000 1.036 289 V CB -0.620 31.038 31.823 -0.274 0.000 0.654 289 V HN 0.591 nan 8.190 nan 0.000 0.451 290 M N -0.861 118.602 119.600 -0.228 0.000 2.229 290 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 290 M C 2.122 178.251 176.300 -0.285 0.000 1.063 290 M CA 1.580 56.736 55.300 -0.240 0.000 1.114 290 M CB -0.434 31.974 32.600 -0.320 0.000 1.387 290 M HN 0.225 nan 8.290 nan 0.000 0.420 291 K N 0.099 120.250 120.400 -0.415 0.000 2.281 291 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 291 K C 1.305 177.902 176.600 -0.005 0.000 1.046 291 K CA 0.765 56.786 56.287 -0.443 0.000 0.938 291 K CB -0.016 32.181 32.500 -0.505 0.000 0.737 291 K HN 0.293 nan 8.250 nan 0.000 0.458 292 E N 0.064 120.291 120.200 0.045 0.000 2.472 292 E HA 0.120 4.469 4.350 -0.001 0.000 0.196 292 E C 0.224 176.932 176.600 0.180 0.000 1.033 292 E CA 0.255 56.748 56.400 0.154 0.000 0.886 292 E CB 0.454 30.303 29.700 0.248 0.000 0.944 292 E HN 0.281 nan 8.360 nan 0.000 0.492 293 I N 1.497 122.158 120.570 0.152 0.000 2.330 293 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 293 I C -0.071 176.093 176.117 0.079 0.000 1.001 293 I CA -0.453 60.954 61.300 0.179 0.000 1.193 293 I CB 1.037 39.119 38.000 0.137 0.000 1.345 293 I HN -0.295 nan 8.210 nan 0.000 0.461 294 K N 6.381 126.802 120.400 0.034 0.000 2.687 294 K HA 0.401 4.720 4.320 -0.001 0.000 0.249 294 K C -1.536 174.910 176.600 -0.257 0.000 0.994 294 K CA -0.570 55.691 56.287 -0.044 0.000 0.913 294 K CB 0.951 33.495 32.500 0.074 0.000 1.202 294 K HN 0.654 nan 8.250 nan 0.000 0.460 295 H N 4.323 123.137 119.070 -0.425 0.000 3.094 295 H HA 0.189 4.744 4.556 -0.001 0.000 0.346 295 H C -2.509 172.651 175.328 -0.280 0.000 1.238 295 H CA -1.328 54.415 56.048 -0.508 0.000 1.209 295 H CB 2.436 31.615 29.762 -0.972 0.000 1.911 295 H HN 0.352 nan 8.280 nan 0.000 0.540 296 P HA -0.014 nan 4.420 nan 0.000 0.230 296 P C -0.090 177.158 177.300 -0.087 0.000 1.158 296 P CA 0.931 63.903 63.100 -0.213 0.000 0.769 296 P CB 0.371 31.922 31.700 -0.250 0.000 0.807 297 N N -1.039 117.712 118.700 0.084 0.000 2.235 297 N HA 0.242 4.982 4.740 -0.001 0.000 0.231 297 N C -0.172 175.331 175.510 -0.012 0.000 1.177 297 N CA -0.130 52.945 53.050 0.041 0.000 0.874 297 N CB 0.346 38.851 38.487 0.030 0.000 1.097 297 N HN 0.083 nan 8.380 nan 0.000 0.518 298 L N 0.877 122.088 121.223 -0.020 0.000 2.354 298 L HA 0.512 4.851 4.340 -0.001 0.000 0.269 298 L C 0.126 176.950 176.870 -0.077 0.000 1.005 298 L CA -1.507 53.281 54.840 -0.086 0.000 0.819 298 L CB 1.878 43.852 42.059 -0.141 0.000 1.311 298 L HN -0.093 nan 8.230 nan 0.000 0.423 299 V N 0.213 120.074 119.914 -0.088 0.000 2.694 299 V HA 0.047 4.166 4.120 -0.001 0.000 0.306 299 V C -0.098 175.951 176.094 -0.074 0.000 1.054 299 V CA -0.226 62.022 62.300 -0.087 0.000 1.161 299 V CB 0.456 32.203 31.823 -0.127 0.000 0.916 299 V HN 0.927 nan 8.190 nan 0.000 0.490 300 Q N 3.340 123.114 119.800 -0.044 0.000 2.372 300 Q HA 0.466 4.806 4.340 -0.001 0.000 0.259 300 Q C -0.620 175.379 176.000 -0.001 0.000 0.993 300 Q CA -1.024 54.773 55.803 -0.011 0.000 0.854 300 Q CB 1.524 30.275 28.738 0.021 0.000 1.231 300 Q HN 0.920 nan 8.270 nan 0.000 0.462 301 L N 4.595 125.791 121.223 -0.045 0.000 2.578 301 L HA -0.101 4.238 4.340 -0.001 0.000 0.279 301 L C -0.052 176.899 176.870 0.135 0.000 1.227 301 L CA 1.139 55.928 54.840 -0.084 0.000 0.900 301 L CB 0.454 42.284 42.059 -0.382 0.000 1.144 301 L HN 0.856 nan 8.230 nan 0.000 0.496 302 L N 4.318 125.602 121.223 0.101 0.000 2.575 302 L HA 0.503 4.843 4.340 -0.001 0.000 0.228 302 L C 0.915 177.862 176.870 0.128 0.000 1.075 302 L CA 0.301 55.222 54.840 0.135 0.000 0.867 302 L CB -0.162 41.895 42.059 -0.004 0.000 1.097 302 L HN 0.837 nan 8.230 nan 0.000 0.485 303 G N 0.015 108.874 108.800 0.099 0.000 2.316 303 G HA2 0.428 4.387 3.960 -0.001 0.000 0.296 303 G HA3 0.428 4.387 3.960 -0.001 0.000 0.296 303 G C -1.834 173.075 174.900 0.015 0.000 1.399 303 G CA 0.023 45.196 45.100 0.120 0.000 0.833 303 G HN -0.097 nan 8.290 nan 0.000 0.565 304 V N -3.667 116.272 119.914 0.041 0.000 3.159 304 V HA 0.847 4.966 4.120 -0.001 0.000 0.308 304 V C -0.597 175.519 176.094 0.036 0.000 1.190 304 V CA -1.123 61.195 62.300 0.030 0.000 1.037 304 V CB 1.646 33.443 31.823 -0.042 0.000 1.060 304 V HN 1.344 nan 8.190 nan 0.000 0.437 305 C N 2.150 121.487 119.300 0.062 0.000 2.437 305 C HA 0.711 5.171 4.460 -0.001 0.000 0.307 305 C C 1.032 175.994 174.990 -0.047 0.000 1.093 305 C CA 0.379 59.385 59.018 -0.021 0.000 1.463 305 C CB -0.130 27.519 27.740 -0.153 0.000 1.926 305 C HN 1.113 nan 8.230 nan 0.000 0.420 306 T N -1.555 112.904 114.554 -0.158 0.000 3.275 306 T HA 0.163 4.512 4.350 -0.001 0.000 0.298 306 T C 1.144 175.662 174.700 -0.304 0.000 0.988 306 T CA -0.275 61.528 62.100 -0.494 0.000 0.936 306 T CB -0.108 68.450 68.868 -0.516 0.000 1.159 306 T HN 0.568 nan 8.240 nan 0.000 0.519 307 R N 1.170 121.632 120.500 -0.063 0.000 2.127 307 R HA 0.244 4.584 4.340 -0.001 0.000 0.217 307 R C -0.204 176.172 176.300 0.126 0.000 1.074 307 R CA 0.880 56.987 56.100 0.011 0.000 0.991 307 R CB 0.156 30.457 30.300 0.002 0.000 0.895 307 R HN 0.560 nan 8.270 nan 0.000 0.450 308 E N -0.921 119.411 120.200 0.220 0.000 2.390 308 E HA 0.282 4.631 4.350 -0.001 0.000 0.280 308 E C -2.887 173.805 176.600 0.153 0.000 0.992 308 E CA -2.162 54.348 56.400 0.183 0.000 0.790 308 E CB 1.569 31.294 29.700 0.043 0.000 1.248 308 E HN -0.188 nan 8.360 nan 0.000 0.447 309 P HA 0.194 nan 4.420 nan 0.000 0.272 309 P C -2.497 174.692 177.300 -0.185 0.000 1.230 309 P CA -1.217 61.671 63.100 -0.354 0.000 0.788 309 P CB -0.274 31.141 31.700 -0.476 0.000 0.949 310 P HA 0.174 nan 4.420 nan 0.000 0.275 310 P C -0.626 176.624 177.300 -0.082 0.000 1.227 310 P CA 0.109 63.094 63.100 -0.192 0.000 0.781 310 P CB 0.252 31.918 31.700 -0.058 0.000 0.906 311 F N 1.592 121.414 119.950 -0.214 0.000 2.399 311 F HA 0.302 4.828 4.527 -0.001 0.000 0.342 311 F C 0.671 176.567 175.800 0.160 0.000 1.106 311 F CA -0.391 57.477 58.000 -0.219 0.000 1.196 311 F CB 0.652 39.259 39.000 -0.654 0.000 1.163 311 F HN 0.229 nan 8.300 nan 0.000 0.547 312 Y N 2.838 123.293 120.300 0.259 0.000 2.462 312 Y HA 0.555 5.104 4.550 -0.001 0.000 0.346 312 Y C -0.330 175.756 175.900 0.310 0.000 0.976 312 Y CA -1.291 56.973 58.100 0.273 0.000 1.044 312 Y CB 2.454 40.977 38.460 0.106 0.000 1.230 312 Y HN 0.276 nan 8.280 nan 0.000 0.455 313 I N 4.824 125.610 120.570 0.361 0.000 2.418 313 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 313 I C -0.896 175.222 176.117 0.002 0.000 1.008 313 I CA -0.487 60.842 61.300 0.049 0.000 1.104 313 I CB 1.704 39.582 38.000 -0.202 0.000 1.264 313 I HN 0.395 nan 8.210 nan 0.000 0.438 314 I N 7.533 128.083 120.570 -0.033 0.000 2.378 314 I HA 0.516 4.685 4.170 -0.001 0.000 0.291 314 I C -0.177 175.909 176.117 -0.051 0.000 0.992 314 I CA -0.530 60.740 61.300 -0.050 0.000 1.154 314 I CB 1.405 39.341 38.000 -0.106 0.000 1.315 314 I HN 0.490 nan 8.210 nan 0.000 0.448 315 I N 1.472 122.033 120.570 -0.016 0.000 3.145 315 I HA 0.596 4.765 4.170 -0.001 0.000 0.313 315 I C -0.372 175.783 176.117 0.063 0.000 1.122 315 I CA -0.955 60.349 61.300 0.006 0.000 0.987 315 I CB 1.901 39.887 38.000 -0.023 0.000 1.236 315 I HN 0.529 nan 8.210 nan 0.000 0.453 316 E N 1.724 121.974 120.200 0.082 0.000 2.392 316 E HA 0.132 4.481 4.350 -0.001 0.000 0.264 316 E C -1.121 175.565 176.600 0.144 0.000 1.024 316 E CA -0.527 55.953 56.400 0.134 0.000 0.903 316 E CB 0.719 30.489 29.700 0.116 0.000 0.963 316 E HN 0.484 nan 8.360 nan 0.000 0.432 317 F N 4.571 124.541 119.950 0.033 0.000 2.529 317 F HA 0.106 4.632 4.527 -0.001 0.000 0.365 317 F C -0.139 175.663 175.800 0.003 0.000 1.102 317 F CA -0.060 57.947 58.000 0.013 0.000 1.271 317 F CB 0.531 39.534 39.000 0.005 0.000 1.120 317 F HN 0.374 nan 8.300 nan 0.000 0.579 318 M N 6.501 125.781 119.600 -0.533 0.000 2.101 318 M HA 0.111 4.590 4.480 -0.001 0.000 0.340 318 M C 1.177 177.170 176.300 -0.512 0.000 1.057 318 M CA -0.206 54.881 55.300 -0.355 0.000 0.984 318 M CB 1.124 33.572 32.600 -0.254 0.000 1.560 318 M HN 0.731 nan 8.290 nan 0.000 0.435 319 T N 2.176 116.624 114.554 -0.177 0.000 2.699 319 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 319 T C 1.049 175.508 174.700 -0.401 0.000 1.036 319 T CA 2.097 64.094 62.100 -0.171 0.000 1.147 319 T CB -0.174 68.513 68.868 -0.303 0.000 0.862 319 T HN 0.558 nan 8.240 nan 0.000 0.446 320 Y N 0.700 120.955 120.300 -0.074 0.000 2.457 320 Y HA 0.408 4.958 4.550 -0.001 0.000 0.263 320 Y C 1.694 177.566 175.900 -0.046 0.000 1.164 320 Y CA -0.041 58.052 58.100 -0.012 0.000 1.274 320 Y CB -0.039 38.402 38.460 -0.031 0.000 1.097 320 Y HN 0.415 nan 8.280 nan 0.000 0.523 321 G N 1.387 110.117 108.800 -0.117 0.000 2.584 321 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.229 321 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.229 321 G C -0.441 174.404 174.900 -0.091 0.000 1.320 321 G CA -0.375 44.628 45.100 -0.161 0.000 0.891 321 G HN 0.588 nan 8.290 nan 0.000 0.573 322 N N -0.280 118.358 118.700 -0.104 0.000 2.513 322 N HA 0.463 5.203 4.740 -0.001 0.000 0.274 322 N C 1.276 176.837 175.510 0.085 0.000 1.189 322 N CA 0.036 53.075 53.050 -0.019 0.000 0.975 322 N CB 1.297 39.749 38.487 -0.058 0.000 1.157 322 N HN 1.006 nan 8.380 nan 0.000 0.465 323 L N 1.616 122.897 121.223 0.098 0.000 2.141 323 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 323 L C 1.652 178.634 176.870 0.187 0.000 1.094 323 L CA 1.242 56.164 54.840 0.137 0.000 0.763 323 L CB -0.865 41.236 42.059 0.070 0.000 0.908 323 L HN 0.826 nan 8.230 nan 0.000 0.437 324 L N -0.466 120.854 121.223 0.162 0.000 2.017 324 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 324 L C 2.047 179.013 176.870 0.161 0.000 1.073 324 L CA 1.997 56.937 54.840 0.168 0.000 0.745 324 L CB -0.965 41.199 42.059 0.174 0.000 0.894 324 L HN 0.307 nan 8.230 nan 0.000 0.432 325 D N -1.729 118.761 120.400 0.149 0.000 2.178 325 D HA -0.226 4.413 4.640 -0.001 0.000 0.202 325 D C 1.990 178.378 176.300 0.147 0.000 0.974 325 D CA 1.339 55.415 54.000 0.126 0.000 0.841 325 D CB -0.221 40.635 40.800 0.094 0.000 0.953 325 D HN 0.475 nan 8.370 nan 0.000 0.478 326 Y N 1.749 122.094 120.300 0.075 0.000 2.128 326 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 326 Y C 2.238 178.196 175.900 0.097 0.000 1.154 326 Y CA 1.345 59.497 58.100 0.087 0.000 1.149 326 Y CB -0.415 38.095 38.460 0.084 0.000 0.976 326 Y HN -0.114 nan 8.280 nan 0.000 0.505 327 L N -0.241 121.078 121.223 0.160 0.000 2.083 327 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 327 L C 2.467 179.391 176.870 0.090 0.000 1.083 327 L CA 1.540 56.460 54.840 0.133 0.000 0.752 327 L CB -0.483 41.677 42.059 0.169 0.000 0.899 327 L HN 0.142 nan 8.230 nan 0.000 0.433 328 R N -0.121 120.419 120.500 0.067 0.000 2.235 328 R HA -0.073 4.266 4.340 -0.001 0.000 0.213 328 R C 1.266 177.558 176.300 -0.014 0.000 1.059 328 R CA 0.764 56.892 56.100 0.045 0.000 0.997 328 R CB 0.072 30.412 30.300 0.067 0.000 0.884 328 R HN 0.453 nan 8.270 nan 0.000 0.462 329 E N -0.365 119.802 120.200 -0.054 0.000 2.526 329 E HA 0.038 4.387 4.350 -0.001 0.000 0.208 329 E C 0.218 176.722 176.600 -0.160 0.000 0.997 329 E CA -0.315 56.036 56.400 -0.080 0.000 0.961 329 E CB 0.579 30.257 29.700 -0.037 0.000 1.030 329 E HN 0.306 nan 8.360 nan 0.000 0.483 330 C N 0.471 119.626 119.300 -0.241 0.000 2.500 330 C HA 0.406 4.865 4.460 -0.001 0.000 0.367 330 C C 0.536 175.406 174.990 -0.200 0.000 1.283 330 C CA -1.297 57.526 59.018 -0.325 0.000 2.456 330 C CB 0.389 27.863 27.740 -0.443 0.000 2.457 330 C HN 0.125 nan 8.230 nan 0.000 0.632 331 N N 0.831 119.442 118.700 -0.148 0.000 2.406 331 N HA 0.218 4.957 4.740 -0.001 0.000 0.251 331 N C 0.974 176.431 175.510 -0.088 0.000 1.069 331 N CA -0.143 52.847 53.050 -0.099 0.000 0.947 331 N CB 0.362 38.822 38.487 -0.045 0.000 1.111 331 N HN 0.687 nan 8.380 nan 0.000 0.497 332 R N 1.873 122.283 120.500 -0.150 0.000 2.316 332 R HA -0.013 4.327 4.340 -0.001 0.000 0.202 332 R C 0.820 177.096 176.300 -0.040 0.000 1.029 332 R CA 0.495 56.507 56.100 -0.148 0.000 1.018 332 R CB 0.291 30.394 30.300 -0.329 0.000 0.888 332 R HN 0.590 nan 8.270 nan 0.000 0.471 333 Q N 0.595 120.377 119.800 -0.030 0.000 2.137 333 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 333 Q C 1.795 177.814 176.000 0.032 0.000 0.960 333 Q CA 1.189 56.992 55.803 0.000 0.000 0.847 333 Q CB 0.056 28.791 28.738 -0.004 0.000 0.915 333 Q HN 0.492 nan 8.270 nan 0.000 0.448 334 E N 0.347 120.575 120.200 0.046 0.000 2.086 334 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 334 E C -0.095 176.571 176.600 0.110 0.000 0.975 334 E CA 0.396 56.858 56.400 0.104 0.000 0.813 334 E CB 0.597 30.374 29.700 0.129 0.000 0.768 334 E HN -0.011 nan 8.360 nan 0.000 0.457 335 V N 3.363 123.333 119.914 0.095 0.000 2.221 335 V HA 0.122 4.241 4.120 -0.001 0.000 0.258 335 V C 0.112 176.292 176.094 0.143 0.000 1.179 335 V CA -0.184 62.171 62.300 0.092 0.000 1.022 335 V CB 0.156 32.089 31.823 0.183 0.000 1.228 335 V HN 0.249 nan 8.190 nan 0.000 0.487 336 S N 3.157 118.900 115.700 0.072 0.000 2.745 336 S HA 0.740 5.210 4.470 -0.001 0.000 0.292 336 S C 1.564 176.210 174.600 0.075 0.000 1.127 336 S CA -0.021 58.237 58.200 0.096 0.000 1.007 336 S CB 1.774 65.010 63.200 0.060 0.000 1.165 336 S HN 0.627 nan 8.310 nan 0.000 0.544 337 A N 0.440 123.303 122.820 0.073 0.000 1.903 337 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 337 A C 2.261 179.891 177.584 0.076 0.000 1.191 337 A CA 2.142 54.211 52.037 0.054 0.000 0.638 337 A CB -1.522 17.507 19.000 0.048 0.000 0.823 337 A HN 1.132 nan 8.150 nan 0.000 0.451 338 V N -0.332 119.637 119.914 0.092 0.000 2.407 338 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 338 V C 2.406 178.619 176.094 0.199 0.000 1.055 338 V CA 2.393 64.789 62.300 0.160 0.000 1.049 338 V CB -0.391 31.505 31.823 0.121 0.000 0.662 338 V HN 0.344 nan 8.190 nan 0.000 0.455 339 V N 0.182 120.146 119.914 0.083 0.000 2.343 339 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 339 V C 2.419 178.521 176.094 0.013 0.000 1.051 339 V CA 2.268 64.572 62.300 0.006 0.000 1.036 339 V CB -0.582 31.081 31.823 -0.266 0.000 0.654 339 V HN 0.511 nan 8.190 nan 0.000 0.451 340 L N -0.877 120.337 121.223 -0.015 0.000 2.046 340 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 340 L C 2.470 179.339 176.870 -0.003 0.000 1.077 340 L CA 1.550 56.349 54.840 -0.068 0.000 0.747 340 L CB -0.590 41.383 42.059 -0.144 0.000 0.896 340 L HN 0.306 nan 8.230 nan 0.000 0.432 341 L N -1.205 120.083 121.223 0.109 0.000 2.042 341 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 341 L C 2.687 179.633 176.870 0.127 0.000 1.076 341 L CA 1.410 56.386 54.840 0.227 0.000 0.749 341 L CB -0.446 41.825 42.059 0.353 0.000 0.893 341 L HN 0.276 nan 8.230 nan 0.000 0.432 342 Y N 0.150 120.365 120.300 -0.141 0.000 2.263 342 Y HA -0.211 4.338 4.550 -0.001 0.000 0.292 342 Y C 2.402 178.117 175.900 -0.309 0.000 1.130 342 Y CA 1.292 59.095 58.100 -0.496 0.000 1.179 342 Y CB -0.226 37.993 38.460 -0.400 0.000 0.998 342 Y HN 0.108 nan 8.280 nan 0.000 0.532 343 M N -0.460 118.953 119.600 -0.311 0.000 2.086 343 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 343 M C 2.479 178.590 176.300 -0.315 0.000 1.067 343 M CA 1.780 56.866 55.300 -0.356 0.000 1.116 343 M CB -0.717 31.759 32.600 -0.206 0.000 1.348 343 M HN 0.332 nan 8.290 nan 0.000 0.407 344 A N 0.165 122.816 122.820 -0.282 0.000 1.902 344 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 344 A C 2.227 179.576 177.584 -0.392 0.000 1.181 344 A CA 2.184 53.978 52.037 -0.405 0.000 0.623 344 A CB -1.169 17.438 19.000 -0.655 0.000 0.818 344 A HN 0.461 nan 8.150 nan 0.000 0.443 345 T N 0.161 114.563 114.554 -0.254 0.000 2.720 345 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 345 T C 2.068 176.679 174.700 -0.149 0.000 1.037 345 T CA 1.828 63.895 62.100 -0.056 0.000 1.144 345 T CB -0.288 68.592 68.868 0.021 0.000 0.864 345 T HN 0.630 nan 8.240 nan 0.000 0.444 346 Q N 0.125 119.753 119.800 -0.286 0.000 2.084 346 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 346 Q C 2.391 178.253 176.000 -0.230 0.000 0.978 346 Q CA 1.247 56.880 55.803 -0.282 0.000 0.844 346 Q CB -0.338 28.146 28.738 -0.423 0.000 0.898 346 Q HN 0.526 nan 8.270 nan 0.000 0.426 347 I N 0.740 121.190 120.570 -0.200 0.000 2.252 347 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 347 I C 2.546 178.542 176.117 -0.202 0.000 1.102 347 I CA 1.250 62.469 61.300 -0.134 0.000 1.385 347 I CB -0.408 37.591 38.000 -0.002 0.000 1.064 347 I HN 0.215 nan 8.210 nan 0.000 0.414 348 S N -0.540 115.038 115.700 -0.204 0.000 2.419 348 S HA -0.184 4.285 4.470 -0.001 0.000 0.233 348 S C 2.095 176.432 174.600 -0.438 0.000 1.016 348 S CA 1.416 59.388 58.200 -0.380 0.000 0.974 348 S CB -0.475 62.583 63.200 -0.237 0.000 0.786 348 S HN 0.424 nan 8.310 nan 0.000 0.492 349 S N 1.995 117.372 115.700 -0.540 0.000 2.355 349 S HA 0.078 4.547 4.470 -0.001 0.000 0.222 349 S C 2.192 176.520 174.600 -0.453 0.000 1.031 349 S CA 1.078 58.887 58.200 -0.652 0.000 0.993 349 S CB -0.948 61.971 63.200 -0.470 0.000 0.859 349 S HN 0.774 nan 8.310 nan 0.000 0.453 350 A N 1.962 124.526 122.820 -0.427 0.000 1.908 350 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 350 A C 2.230 179.521 177.584 -0.488 0.000 1.181 350 A CA 1.861 53.566 52.037 -0.555 0.000 0.627 350 A CB -0.589 18.216 19.000 -0.324 0.000 0.818 350 A HN 0.572 nan 8.150 nan 0.000 0.445 351 M N -0.929 118.326 119.600 -0.575 0.000 2.349 351 M HA -0.022 4.457 4.480 -0.001 0.000 0.266 351 M C 1.906 177.805 176.300 -0.669 0.000 1.076 351 M CA 1.330 56.103 55.300 -0.879 0.000 1.126 351 M CB -1.218 30.266 32.600 -1.860 0.000 1.392 351 M HN 0.719 nan 8.290 nan 0.000 0.440 352 E N -0.126 119.848 120.200 -0.378 0.000 2.110 352 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 352 E C 2.009 178.560 176.600 -0.082 0.000 0.988 352 E CA 1.201 57.548 56.400 -0.090 0.000 0.804 352 E CB -0.156 29.553 29.700 0.016 0.000 0.745 352 E HN 0.514 nan 8.360 nan 0.000 0.458 353 Y N 0.933 121.043 120.300 -0.317 0.000 2.220 353 Y HA -0.127 4.422 4.550 -0.001 0.000 0.291 353 Y C 1.912 177.650 175.900 -0.271 0.000 1.129 353 Y CA 1.472 59.395 58.100 -0.294 0.000 1.161 353 Y CB -0.086 38.064 38.460 -0.516 0.000 0.997 353 Y HN 0.006 nan 8.280 nan 0.000 0.522 354 L N 0.417 121.570 121.223 -0.116 0.000 2.042 354 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 354 L C 2.558 179.343 176.870 -0.142 0.000 1.076 354 L CA 2.036 56.791 54.840 -0.141 0.000 0.749 354 L CB -0.741 41.306 42.059 -0.021 0.000 0.893 354 L HN 0.368 nan 8.230 nan 0.000 0.432 355 E N 0.778 120.933 120.200 -0.075 0.000 2.058 355 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 355 E C 2.284 178.848 176.600 -0.060 0.000 0.997 355 E CA 1.435 57.852 56.400 0.030 0.000 0.801 355 E CB -0.022 29.769 29.700 0.152 0.000 0.746 355 E HN 0.245 nan 8.360 nan 0.000 0.450 356 K N 0.103 120.420 120.400 -0.139 0.000 2.103 356 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 356 K C 1.506 177.941 176.600 -0.275 0.000 1.048 356 K CA 1.093 57.271 56.287 -0.182 0.000 0.930 356 K CB 0.121 32.492 32.500 -0.214 0.000 0.716 356 K HN -0.019 nan 8.250 nan 0.000 0.444 357 K N 0.943 121.071 120.400 -0.454 0.000 2.458 357 K HA 0.018 4.337 4.320 -0.001 0.000 0.194 357 K C -0.230 176.166 176.600 -0.340 0.000 1.024 357 K CA 0.209 56.136 56.287 -0.599 0.000 1.108 357 K CB -0.339 31.456 32.500 -1.176 0.000 0.846 357 K HN 0.298 nan 8.250 nan 0.000 0.518 358 N N 0.328 118.965 118.700 -0.105 0.000 2.708 358 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 358 N C -0.580 175.132 175.510 0.337 0.000 1.097 358 N CA 0.415 53.520 53.050 0.092 0.000 0.710 358 N CB -1.260 37.285 38.487 0.097 0.000 1.032 358 N HN 0.045 nan 8.380 nan 0.000 0.551 359 F N 0.608 120.531 119.950 -0.045 0.000 2.380 359 F HA 0.599 5.125 4.527 -0.001 0.000 0.321 359 F C 1.088 176.893 175.800 0.007 0.000 1.103 359 F CA -1.480 56.500 58.000 -0.034 0.000 1.067 359 F CB 0.607 39.574 39.000 -0.056 0.000 1.265 359 F HN -0.133 nan 8.300 nan 0.000 0.517 360 I N 1.683 122.351 120.570 0.163 0.000 2.466 360 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 360 I C 0.954 177.127 176.117 0.092 0.000 1.026 360 I CA -0.560 60.824 61.300 0.140 0.000 1.078 360 I CB 2.045 40.110 38.000 0.109 0.000 1.249 360 I HN 0.611 nan 8.210 nan 0.000 0.429 361 H N 6.719 125.823 119.070 0.055 0.000 2.307 361 H HA 0.050 4.605 4.556 -0.001 0.000 0.303 361 H C 1.236 176.538 175.328 -0.044 0.000 1.073 361 H CA 1.999 58.048 56.048 0.003 0.000 1.338 361 H CB 0.502 30.274 29.762 0.018 0.000 1.389 361 H HN 0.645 nan 8.280 nan 0.000 0.503 362 R N -0.777 119.850 120.500 0.213 0.000 3.590 362 R HA -0.166 4.174 4.340 -0.001 0.000 0.463 362 R C -0.509 175.851 176.300 0.100 0.000 0.657 362 R CA 1.342 57.469 56.100 0.044 0.000 1.512 362 R CB -1.384 28.769 30.300 -0.245 0.000 2.154 362 R HN 0.392 nan 8.270 nan 0.000 0.409 363 D N 0.506 121.129 120.400 0.371 0.000 2.997 363 D HA 0.157 4.797 4.640 -0.001 0.000 0.362 363 D C -1.041 175.307 176.300 0.080 0.000 1.298 363 D CA -0.347 53.772 54.000 0.197 0.000 0.756 363 D CB 0.249 41.127 40.800 0.130 0.000 1.216 363 D HN 0.069 nan 8.370 nan 0.000 0.496 364 L N 1.423 122.599 121.223 -0.078 0.000 2.380 364 L HA 0.729 5.069 4.340 -0.001 0.000 0.273 364 L C -0.478 176.345 176.870 -0.078 0.000 1.138 364 L CA 0.334 54.981 54.840 -0.321 0.000 0.832 364 L CB 0.782 42.711 42.059 -0.218 0.000 1.124 364 L HN 0.243 nan 8.230 nan 0.000 0.454 365 A N 3.503 126.267 122.820 -0.092 0.000 2.517 365 A HA 0.593 4.913 4.320 -0.001 0.000 0.296 365 A C 0.261 177.854 177.584 0.015 0.000 0.983 365 A CA -0.159 51.854 52.037 -0.040 0.000 0.634 365 A CB -0.389 18.266 19.000 -0.574 0.000 1.341 365 A HN 1.248 nan 8.150 nan 0.000 0.438 366 A N 0.503 123.392 122.820 0.114 0.000 1.972 366 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 366 A C 1.893 179.547 177.584 0.116 0.000 1.169 366 A CA 1.952 54.058 52.037 0.114 0.000 0.635 366 A CB -0.622 18.477 19.000 0.164 0.000 0.810 366 A HN 1.189 nan 8.150 nan 0.000 0.446 367 R N -0.881 119.674 120.500 0.093 0.000 2.193 367 R HA -0.011 4.328 4.340 -0.001 0.000 0.229 367 R C 0.425 176.897 176.300 0.287 0.000 1.110 367 R CA 1.477 57.678 56.100 0.169 0.000 0.988 367 R CB -0.407 29.930 30.300 0.062 0.000 0.871 367 R HN 0.307 nan 8.270 nan 0.000 0.458 368 N N 0.097 118.919 118.700 0.202 0.000 2.238 368 N HA 0.129 4.868 4.740 -0.001 0.000 0.222 368 N C -0.831 174.790 175.510 0.185 0.000 1.133 368 N CA -0.096 53.126 53.050 0.286 0.000 0.854 368 N CB 0.560 39.162 38.487 0.192 0.000 1.041 368 N HN 0.152 nan 8.380 nan 0.000 0.510 369 C N 0.712 120.094 119.300 0.137 0.000 2.397 369 C HA 0.601 5.061 4.460 -0.001 0.000 0.343 369 C C 0.409 175.443 174.990 0.073 0.000 1.188 369 C CA -0.843 58.215 59.018 0.066 0.000 1.992 369 C CB 1.095 28.841 27.740 0.010 0.000 2.358 369 C HN 0.170 nan 8.230 nan 0.000 0.518 370 L N 1.764 122.995 121.223 0.014 0.000 2.333 370 L HA 0.802 5.141 4.340 -0.001 0.000 0.269 370 L C -0.789 176.029 176.870 -0.087 0.000 1.010 370 L CA -0.597 54.230 54.840 -0.023 0.000 0.818 370 L CB 1.686 43.729 42.059 -0.026 0.000 1.306 370 L HN 0.343 nan 8.230 nan 0.000 0.430 371 V N 0.874 120.716 119.914 -0.119 0.000 2.588 371 V HA 0.736 4.855 4.120 -0.001 0.000 0.304 371 V C 0.334 176.384 176.094 -0.072 0.000 1.042 371 V CA -0.378 61.811 62.300 -0.186 0.000 0.877 371 V CB 1.526 33.072 31.823 -0.460 0.000 0.996 371 V HN 0.925 nan 8.190 nan 0.000 0.425 372 G N 2.307 111.085 108.800 -0.038 0.000 3.107 372 G HA2 0.573 4.532 3.960 -0.001 0.000 0.232 372 G HA3 0.573 4.532 3.960 -0.001 0.000 0.232 372 G C -0.590 174.401 174.900 0.153 0.000 1.339 372 G CA -0.517 44.621 45.100 0.064 0.000 1.033 372 G HN 0.510 nan 8.290 nan 0.000 0.567 373 E N 1.084 121.374 120.200 0.150 0.000 2.415 373 E HA 0.040 4.389 4.350 -0.001 0.000 0.262 373 E C 0.012 176.620 176.600 0.013 0.000 1.038 373 E CA 0.008 56.493 56.400 0.141 0.000 0.921 373 E CB 0.296 30.066 29.700 0.116 0.000 0.950 373 E HN 0.456 nan 8.360 nan 0.000 0.438 374 N N 1.916 120.561 118.700 -0.093 0.000 2.721 374 N HA -0.252 4.487 4.740 -0.001 0.000 0.249 374 N C -0.509 174.987 175.510 -0.025 0.000 1.072 374 N CA 1.310 54.288 53.050 -0.120 0.000 0.710 374 N CB -1.806 36.699 38.487 0.029 0.000 0.993 374 N HN 0.716 nan 8.380 nan 0.000 0.547 375 H N -3.944 115.143 119.070 0.029 0.000 3.047 375 H HA -0.206 4.349 4.556 -0.001 0.000 0.263 375 H C 0.597 175.903 175.328 -0.037 0.000 1.168 375 H CA 0.764 56.813 56.048 0.001 0.000 1.152 375 H CB -1.157 28.719 29.762 0.190 0.000 1.278 375 H HN 0.376 nan 8.280 nan 0.000 0.339 376 L N 1.366 122.614 121.223 0.043 0.000 2.559 376 L HA 0.202 4.541 4.340 -0.001 0.000 0.274 376 L C -0.064 176.727 176.870 -0.132 0.000 1.205 376 L CA 0.370 55.188 54.840 -0.037 0.000 0.907 376 L CB 0.528 42.585 42.059 -0.003 0.000 1.153 376 L HN 0.102 nan 8.230 nan 0.000 0.490 377 V N 5.901 125.694 119.914 -0.200 0.000 2.495 377 V HA 0.508 4.627 4.120 -0.001 0.000 0.298 377 V C -0.087 175.925 176.094 -0.136 0.000 1.031 377 V CA -0.887 61.307 62.300 -0.178 0.000 0.871 377 V CB 1.661 33.354 31.823 -0.217 0.000 0.988 377 V HN 0.721 nan 8.190 nan 0.000 0.432 378 K N 3.115 123.455 120.400 -0.101 0.000 2.270 378 K HA 0.649 4.968 4.320 -0.001 0.000 0.255 378 K C -1.067 175.490 176.600 -0.071 0.000 0.936 378 K CA -0.794 55.443 56.287 -0.082 0.000 0.809 378 K CB 2.648 35.106 32.500 -0.070 0.000 1.131 378 K HN 0.405 nan 8.250 nan 0.000 0.427 379 V N 2.364 122.234 119.914 -0.073 0.000 2.614 379 V HA 0.370 4.489 4.120 -0.001 0.000 0.291 379 V C 0.222 176.297 176.094 -0.033 0.000 1.049 379 V CA 0.111 62.384 62.300 -0.046 0.000 1.038 379 V CB 1.071 32.859 31.823 -0.058 0.000 0.980 379 V HN 0.992 nan 8.190 nan 0.000 0.481 380 A N 3.855 126.672 122.820 -0.006 0.000 2.504 380 A HA 0.868 5.188 4.320 -0.001 0.000 0.285 380 A C -1.295 176.226 177.584 -0.106 0.000 1.261 380 A CA -0.513 51.435 52.037 -0.148 0.000 0.741 380 A CB 1.960 20.782 19.000 -0.297 0.000 1.327 380 A HN 0.694 nan 8.150 nan 0.000 0.441 381 D N -1.537 118.619 120.400 -0.406 0.000 2.966 381 D HA 0.514 5.154 4.640 -0.001 0.000 0.222 381 D C -1.353 174.649 176.300 -0.496 0.000 1.292 381 D CA -0.264 53.547 54.000 -0.315 0.000 0.907 381 D CB 0.837 41.399 40.800 -0.396 0.000 1.621 381 D HN 0.215 nan 8.370 nan 0.000 0.557 382 F N 1.655 121.586 119.950 -0.031 0.000 2.653 382 F HA 0.325 4.851 4.527 -0.001 0.000 0.304 382 F C 1.781 177.511 175.800 -0.118 0.000 1.092 382 F CA -0.007 57.964 58.000 -0.049 0.000 1.279 382 F CB 0.910 39.915 39.000 0.008 0.000 1.044 382 F HN 0.641 nan 8.300 nan 0.000 0.564 383 G N 1.752 110.530 108.800 -0.035 0.000 2.372 383 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.297 383 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.297 383 G C 0.724 175.530 174.900 -0.156 0.000 1.005 383 G CA 0.266 45.302 45.100 -0.107 0.000 1.173 383 G HN 0.494 nan 8.290 nan 0.000 0.511 384 L N 0.608 121.705 121.223 -0.209 0.000 2.446 384 L HA 0.007 4.346 4.340 -0.001 0.000 0.219 384 L C 2.887 179.299 176.870 -0.763 0.000 1.116 384 L CA 1.136 55.766 54.840 -0.349 0.000 0.844 384 L CB -0.240 41.700 42.059 -0.199 0.000 0.970 384 L HN 0.622 nan 8.230 nan 0.000 0.457 385 S N 0.775 115.844 115.700 -1.052 0.000 2.462 385 S HA -0.211 4.259 4.470 -0.001 0.000 0.243 385 S C 1.858 176.070 174.600 -0.645 0.000 1.003 385 S CA 1.071 58.400 58.200 -1.452 0.000 0.970 385 S CB -0.275 62.514 63.200 -0.685 0.000 0.762 385 S HN 0.568 nan 8.310 nan 0.000 0.510 386 R N 0.177 120.434 120.500 -0.405 0.000 2.279 386 R HA 0.449 4.789 4.340 -0.001 0.000 0.195 386 R C 1.747 177.953 176.300 -0.157 0.000 0.905 386 R CA 0.354 56.331 56.100 -0.205 0.000 1.044 386 R CB -0.230 29.983 30.300 -0.145 0.000 1.056 386 R HN 0.371 nan 8.270 nan 0.000 0.535 387 L N -0.039 121.066 121.223 -0.196 0.000 2.500 387 L HA 0.367 4.706 4.340 -0.001 0.000 0.219 387 L C 0.948 177.745 176.870 -0.122 0.000 1.057 387 L CA -0.183 54.577 54.840 -0.134 0.000 0.854 387 L CB 0.207 42.184 42.059 -0.138 0.000 1.078 387 L HN 0.088 nan 8.230 nan 0.000 0.480 388 M N 1.314 120.823 119.600 -0.152 0.000 2.105 388 M HA 0.202 4.681 4.480 -0.001 0.000 0.350 388 M C 0.194 176.516 176.300 0.037 0.000 1.308 388 M CA 0.172 55.441 55.300 -0.052 0.000 1.108 388 M CB 1.122 33.733 32.600 0.019 0.000 1.622 388 M HN -0.068 nan 8.290 nan 0.000 0.468 389 T N 3.398 117.975 114.554 0.038 0.000 2.902 389 T HA 0.863 5.212 4.350 -0.001 0.000 0.280 389 T C 0.228 174.976 174.700 0.080 0.000 0.992 389 T CA 0.688 62.823 62.100 0.057 0.000 1.015 389 T CB 0.959 69.849 68.868 0.037 0.000 1.044 389 T HN 1.119 nan 8.240 nan 0.000 0.520 390 G N 2.491 111.339 108.800 0.080 0.000 2.428 390 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.202 390 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.202 390 G C -0.109 174.851 174.900 0.100 0.000 1.247 390 G CA 0.360 45.511 45.100 0.084 0.000 1.020 390 G HN 0.762 nan 8.290 nan 0.000 0.529 391 D N -0.660 119.799 120.400 0.100 0.000 2.379 391 D HA 0.051 4.691 4.640 -0.001 0.000 0.208 391 D C 1.955 178.324 176.300 0.114 0.000 1.065 391 D CA 1.411 55.472 54.000 0.102 0.000 0.848 391 D CB 0.077 40.929 40.800 0.087 0.000 0.949 391 D HN 0.708 nan 8.370 nan 0.000 0.509 392 T N -0.972 113.645 114.554 0.105 0.000 2.746 392 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 392 T C 0.118 174.741 174.700 -0.128 0.000 1.039 392 T CA 0.951 63.067 62.100 0.027 0.000 1.142 392 T CB -0.329 68.497 68.868 -0.069 0.000 0.866 392 T HN 0.109 nan 8.240 nan 0.000 0.444 393 Y N 1.461 121.805 120.300 0.073 0.000 2.377 393 Y HA 0.549 5.098 4.550 -0.001 0.000 0.339 393 Y C 0.523 176.478 175.900 0.092 0.000 1.011 393 Y CA -0.863 57.286 58.100 0.082 0.000 1.093 393 Y CB 2.129 40.612 38.460 0.038 0.000 1.201 393 Y HN 0.168 nan 8.280 nan 0.000 0.455 394 T N -0.970 113.747 114.554 0.273 0.000 2.864 394 T HA 0.805 5.154 4.350 -0.001 0.000 0.299 394 T C -0.475 174.342 174.700 0.194 0.000 1.166 394 T CA -1.202 61.009 62.100 0.186 0.000 1.007 394 T CB 1.358 70.302 68.868 0.126 0.000 1.219 394 T HN 0.823 nan 8.240 nan 0.000 0.506 395 A N 2.052 124.952 122.820 0.134 0.000 2.546 395 A HA 0.467 4.786 4.320 -0.001 0.000 0.243 395 A C 0.203 177.858 177.584 0.117 0.000 1.063 395 A CA 0.222 52.325 52.037 0.109 0.000 0.757 395 A CB -0.595 18.437 19.000 0.054 0.000 0.991 395 A HN 1.124 nan 8.150 nan 0.000 0.503 396 H N 1.110 120.129 119.070 -0.084 0.000 3.139 396 H HA 0.377 4.933 4.556 -0.001 0.000 0.325 396 H C 0.088 175.168 175.328 -0.412 0.000 1.146 396 H CA 0.271 56.145 56.048 -0.290 0.000 1.351 396 H CB 1.018 30.514 29.762 -0.443 0.000 2.005 396 H HN 1.935 nan 8.280 nan 0.000 0.517 397 A N 2.513 124.833 122.820 -0.833 0.000 2.798 397 A HA -0.181 4.138 4.320 -0.001 0.000 0.282 397 A C 1.670 179.143 177.584 -0.186 0.000 1.464 397 A CA 2.265 53.967 52.037 -0.558 0.000 0.844 397 A CB -2.165 16.464 19.000 -0.618 0.000 1.006 397 A HN 2.220 nan 8.150 nan 0.000 0.577 398 G N -4.075 104.649 108.800 -0.126 0.000 2.157 398 G HA2 0.301 4.260 3.960 -0.001 0.000 0.248 398 G HA3 0.301 4.260 3.960 -0.001 0.000 0.248 398 G C 0.606 175.539 174.900 0.055 0.000 0.979 398 G CA 1.228 46.314 45.100 -0.023 0.000 0.650 398 G HN 2.690 nan 8.290 nan 0.000 0.529 399 A N -1.101 121.790 122.820 0.119 0.000 2.566 399 A HA 0.870 5.189 4.320 -0.001 0.000 0.291 399 A C -0.856 176.897 177.584 0.281 0.000 1.278 399 A CA -0.575 51.597 52.037 0.225 0.000 0.711 399 A CB 1.024 20.257 19.000 0.388 0.000 1.332 399 A HN 0.246 nan 8.150 nan 0.000 0.478 400 K N 0.646 121.231 120.400 0.308 0.000 2.235 400 K HA 0.589 4.908 4.320 -0.001 0.000 0.266 400 K C -1.771 175.183 176.600 0.591 0.000 0.980 400 K CA 0.287 56.786 56.287 0.353 0.000 0.849 400 K CB 0.879 33.473 32.500 0.158 0.000 1.098 400 K HN 0.527 nan 8.250 nan 0.000 0.445 401 F N 3.583 123.683 119.950 0.251 0.000 2.480 401 F HA 0.288 4.814 4.527 -0.001 0.000 0.329 401 F C -1.700 174.231 175.800 0.217 0.000 1.091 401 F CA -2.490 55.656 58.000 0.244 0.000 0.972 401 F CB 2.405 41.467 39.000 0.103 0.000 1.150 401 F HN 0.249 nan 8.300 nan 0.000 0.467 402 P HA 0.066 nan 4.420 nan 0.000 0.266 402 P C 0.727 178.164 177.300 0.229 0.000 1.586 402 P CA -0.030 63.042 63.100 -0.048 0.000 1.088 402 P CB 0.196 31.637 31.700 -0.431 0.000 1.584 403 I N 2.899 123.581 120.570 0.186 0.000 2.151 403 I HA -0.230 3.939 4.170 -0.001 0.000 0.243 403 I C 1.893 178.073 176.117 0.105 0.000 1.080 403 I CA 1.723 63.080 61.300 0.094 0.000 1.339 403 I CB -1.162 36.835 38.000 -0.006 0.000 1.039 403 I HN 0.321 nan 8.210 nan 0.000 0.409 404 K N -1.114 119.382 120.400 0.161 0.000 2.504 404 K HA -0.123 4.196 4.320 -0.001 0.000 0.195 404 K C 1.704 178.318 176.600 0.024 0.000 1.036 404 K CA 0.558 56.843 56.287 -0.002 0.000 0.984 404 K CB 0.041 32.472 32.500 -0.116 0.000 0.788 404 K HN 0.438 nan 8.250 nan 0.000 0.488 405 W N 0.938 122.316 121.300 0.129 0.000 3.103 405 W HA 0.112 4.772 4.660 -0.001 0.000 0.325 405 W C -0.071 176.611 176.519 0.272 0.000 1.170 405 W CA -0.114 57.362 57.345 0.217 0.000 1.712 405 W CB 0.642 30.185 29.460 0.138 0.000 1.068 405 W HN -0.206 nan 8.180 nan 0.000 0.592 406 T N 1.548 116.290 114.554 0.312 0.000 2.767 406 T HA 0.491 4.841 4.350 -0.001 0.000 0.288 406 T C 0.414 174.917 174.700 -0.328 0.000 0.963 406 T CA -0.316 61.853 62.100 0.117 0.000 1.019 406 T CB 1.899 70.859 68.868 0.153 0.000 0.923 406 T HN -0.021 nan 8.240 nan 0.000 0.468 407 A N 5.388 127.846 122.820 -0.604 0.000 2.520 407 A HA 0.331 4.650 4.320 -0.001 0.000 0.235 407 A C -1.088 175.919 177.584 -0.961 0.000 1.065 407 A CA -1.056 50.185 52.037 -1.327 0.000 0.764 407 A CB -0.167 18.406 19.000 -0.711 0.000 1.002 407 A HN 0.524 nan 8.150 nan 0.000 0.502 408 P HA -0.217 nan 4.420 nan 0.000 0.216 408 P C 1.344 178.331 177.300 -0.521 0.000 1.153 408 P CA 1.713 64.298 63.100 -0.858 0.000 0.858 408 P CB 0.043 30.696 31.700 -1.745 0.000 0.789 409 E N -0.338 119.524 120.200 -0.563 0.000 2.268 409 E HA -0.085 4.264 4.350 -0.001 0.000 0.195 409 E C 1.509 177.928 176.600 -0.302 0.000 0.995 409 E CA 1.289 57.522 56.400 -0.278 0.000 0.836 409 E CB -0.952 28.663 29.700 -0.141 0.000 0.763 409 E HN 0.166 nan 8.360 nan 0.000 0.491 410 S N 1.131 116.567 115.700 -0.441 0.000 2.377 410 S HA 0.067 4.536 4.470 -0.001 0.000 0.223 410 S C 2.132 176.575 174.600 -0.262 0.000 1.030 410 S CA 0.561 58.404 58.200 -0.596 0.000 0.970 410 S CB -0.195 62.449 63.200 -0.926 0.000 0.830 410 S HN 0.176 nan 8.310 nan 0.000 0.473 411 L N 1.077 122.175 121.223 -0.207 0.000 2.017 411 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 411 L C 2.690 179.452 176.870 -0.181 0.000 1.073 411 L CA 1.437 56.197 54.840 -0.134 0.000 0.745 411 L CB -0.510 41.442 42.059 -0.178 0.000 0.894 411 L HN 0.345 nan 8.230 nan 0.000 0.432 412 A N -1.675 120.876 122.820 -0.449 0.000 1.984 412 A HA -0.050 4.270 4.320 -0.001 0.000 0.214 412 A C 1.466 178.602 177.584 -0.748 0.000 1.173 412 A CA 0.805 52.381 52.037 -0.768 0.000 0.673 412 A CB -0.211 18.102 19.000 -1.145 0.000 0.830 412 A HN 0.509 nan 8.150 nan 0.000 0.453 413 Y N -1.968 118.284 120.300 -0.079 0.000 2.563 413 Y HA 0.295 4.845 4.550 -0.001 0.000 0.250 413 Y C 0.777 176.653 175.900 -0.041 0.000 1.126 413 Y CA -0.226 57.840 58.100 -0.058 0.000 1.231 413 Y CB 0.306 38.736 38.460 -0.051 0.000 1.288 413 Y HN 0.379 nan 8.280 nan 0.000 0.537 414 N N 1.664 120.378 118.700 0.024 0.000 2.725 414 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 414 N C -0.969 174.558 175.510 0.028 0.000 1.103 414 N CA 0.293 53.401 53.050 0.097 0.000 0.707 414 N CB -0.328 38.286 38.487 0.212 0.000 1.043 414 N HN 0.166 nan 8.380 nan 0.000 0.553 415 K N 0.924 121.239 120.400 -0.141 0.000 2.253 415 K HA 0.302 4.621 4.320 -0.001 0.000 0.277 415 K C -0.603 175.823 176.600 -0.290 0.000 1.053 415 K CA 0.033 56.271 56.287 -0.082 0.000 0.892 415 K CB 0.321 32.818 32.500 -0.005 0.000 1.102 415 K HN 0.091 nan 8.250 nan 0.000 0.469 416 F N 0.579 120.567 119.950 0.063 0.000 2.520 416 F HA 0.328 4.854 4.527 -0.001 0.000 0.322 416 F C 0.719 176.554 175.800 0.058 0.000 1.103 416 F CA -0.353 57.678 58.000 0.053 0.000 0.926 416 F CB 2.058 41.080 39.000 0.036 0.000 1.154 416 F HN 0.519 nan 8.300 nan 0.000 0.453 417 S N 1.851 117.702 115.700 0.252 0.000 2.672 417 S HA 0.366 4.835 4.470 -0.001 0.000 0.271 417 S C 0.092 174.816 174.600 0.206 0.000 1.171 417 S CA -0.758 57.552 58.200 0.184 0.000 0.817 417 S CB 0.975 64.247 63.200 0.120 0.000 1.150 417 S HN 0.527 nan 8.310 nan 0.000 0.478 418 I N 1.313 121.995 120.570 0.187 0.000 2.423 418 I HA -0.016 4.153 4.170 -0.001 0.000 0.254 418 I C 1.874 178.108 176.117 0.195 0.000 1.151 418 I CA 1.652 63.096 61.300 0.240 0.000 1.421 418 I CB -0.473 37.661 38.000 0.223 0.000 1.079 418 I HN 0.592 nan 8.210 nan 0.000 0.431 419 K N 0.312 120.784 120.400 0.120 0.000 2.217 419 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 419 K C 2.279 178.970 176.600 0.152 0.000 1.051 419 K CA 1.341 57.675 56.287 0.079 0.000 0.952 419 K CB -0.758 31.775 32.500 0.056 0.000 0.736 419 K HN 0.565 nan 8.250 nan 0.000 0.453 420 S N 0.762 116.568 115.700 0.176 0.000 2.461 420 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 420 S C 1.331 176.145 174.600 0.357 0.000 1.005 420 S CA 0.748 59.083 58.200 0.226 0.000 0.942 420 S CB -0.045 63.236 63.200 0.134 0.000 0.776 420 S HN 0.097 nan 8.310 nan 0.000 0.514 421 D N 1.603 122.221 120.400 0.363 0.000 2.219 421 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 421 D C 1.940 178.563 176.300 0.539 0.000 0.970 421 D CA 0.583 54.865 54.000 0.469 0.000 0.851 421 D CB -0.225 40.898 40.800 0.539 0.000 0.943 421 D HN 0.341 nan 8.370 nan 0.000 0.488 422 V N 0.509 120.564 119.914 0.236 0.000 2.379 422 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 422 V C 2.162 178.413 176.094 0.261 0.000 1.044 422 V CA 0.904 63.173 62.300 -0.052 0.000 1.036 422 V CB -0.379 31.221 31.823 -0.370 0.000 0.664 422 V HN 0.365 nan 8.190 nan 0.000 0.453 423 W N 1.515 122.931 121.300 0.192 0.000 2.317 423 W HA -0.303 4.357 4.660 -0.001 0.000 0.318 423 W C 2.496 179.268 176.519 0.421 0.000 1.227 423 W CA 2.798 60.337 57.345 0.323 0.000 1.269 423 W CB -0.619 28.967 29.460 0.211 0.000 1.155 423 W HN 0.292 nan 8.180 nan 0.000 0.484 424 A N 0.141 123.374 122.820 0.690 0.000 1.908 424 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 424 A C 1.960 179.844 177.584 0.501 0.000 1.181 424 A CA 1.750 54.158 52.037 0.618 0.000 0.627 424 A CB -1.676 17.643 19.000 0.531 0.000 0.818 424 A HN 0.415 nan 8.150 nan 0.000 0.445 425 F N 1.315 121.466 119.950 0.335 0.000 2.161 425 F HA -0.077 4.449 4.527 -0.001 0.000 0.300 425 F C 2.213 178.117 175.800 0.174 0.000 1.089 425 F CA 1.496 59.648 58.000 0.253 0.000 1.282 425 F CB -0.607 38.612 39.000 0.366 0.000 1.010 425 F HN 0.196 nan 8.300 nan 0.000 0.485 426 G N 0.040 108.951 108.800 0.186 0.000 2.440 426 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 426 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 426 G C 1.686 176.716 174.900 0.215 0.000 1.154 426 G CA 1.243 46.288 45.100 -0.093 0.000 0.767 426 G HN 0.353 nan 8.290 nan 0.000 0.552 427 V N 0.766 120.939 119.914 0.433 0.000 2.427 427 V HA -0.086 4.033 4.120 -0.001 0.000 0.248 427 V C 2.620 178.840 176.094 0.210 0.000 1.051 427 V CA 1.410 63.864 62.300 0.256 0.000 1.048 427 V CB -0.335 31.415 31.823 -0.122 0.000 0.666 427 V HN 0.359 nan 8.190 nan 0.000 0.456 428 L N -0.106 121.230 121.223 0.189 0.000 2.083 428 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 428 L C 2.156 178.970 176.870 -0.093 0.000 1.083 428 L CA 1.739 56.644 54.840 0.109 0.000 0.752 428 L CB -0.763 41.314 42.059 0.031 0.000 0.899 428 L HN 0.199 nan 8.230 nan 0.000 0.433 429 L N -1.886 119.157 121.223 -0.299 0.000 2.043 429 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 429 L C 2.434 179.283 176.870 -0.035 0.000 1.075 429 L CA 2.011 56.689 54.840 -0.270 0.000 0.752 429 L CB -0.696 41.185 42.059 -0.296 0.000 0.891 429 L HN 0.505 nan 8.230 nan 0.000 0.432 430 W N 1.058 122.311 121.300 -0.078 0.000 2.402 430 W HA -0.163 4.496 4.660 -0.001 0.000 0.286 430 W C 2.424 178.916 176.519 -0.045 0.000 1.221 430 W CA 1.374 58.707 57.345 -0.021 0.000 1.257 430 W CB 0.081 29.579 29.460 0.064 0.000 1.120 430 W HN 0.103 nan 8.180 nan 0.000 0.551 431 E N 0.100 120.450 120.200 0.250 0.000 2.077 431 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 431 E C 2.073 178.635 176.600 -0.064 0.000 0.989 431 E CA 1.817 58.303 56.400 0.144 0.000 0.800 431 E CB -0.464 29.386 29.700 0.251 0.000 0.746 431 E HN 0.376 nan 8.360 nan 0.000 0.452 432 I N 1.034 121.538 120.570 -0.110 0.000 2.202 432 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 432 I C 2.516 178.417 176.117 -0.361 0.000 1.091 432 I CA 0.893 62.067 61.300 -0.209 0.000 1.368 432 I CB -0.297 37.587 38.000 -0.194 0.000 1.058 432 I HN 0.054 nan 8.210 nan 0.000 0.410 433 A N 0.379 123.001 122.820 -0.329 0.000 2.125 433 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 433 A C 2.092 179.418 177.584 -0.431 0.000 1.156 433 A CA 2.052 53.867 52.037 -0.369 0.000 0.671 433 A CB -0.910 17.908 19.000 -0.303 0.000 0.794 433 A HN 0.554 nan 8.150 nan 0.000 0.459 434 T N -6.794 107.471 114.554 -0.482 0.000 3.092 434 T HA 0.268 4.618 4.350 -0.001 0.000 0.258 434 T C 0.210 174.865 174.700 -0.075 0.000 1.031 434 T CA -0.019 61.851 62.100 -0.383 0.000 0.925 434 T CB -0.651 67.785 68.868 -0.720 0.000 1.036 434 T HN 0.456 nan 8.240 nan 0.000 0.544 435 Y N 1.417 121.629 120.300 -0.147 0.000 3.168 435 Y HA -0.103 4.446 4.550 -0.001 0.000 0.207 435 Y C 1.443 177.321 175.900 -0.037 0.000 1.280 435 Y CA 0.916 58.971 58.100 -0.075 0.000 1.235 435 Y CB -2.028 36.386 38.460 -0.076 0.000 1.370 435 Y HN 0.730 nan 8.280 nan 0.000 0.537 436 G N -1.167 107.671 108.800 0.064 0.000 2.131 436 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.223 436 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.223 436 G C 0.300 175.289 174.900 0.148 0.000 0.990 436 G CA -0.112 45.063 45.100 0.125 0.000 0.671 436 G HN 0.394 nan 8.290 nan 0.000 0.521 437 M N 0.982 120.645 119.600 0.105 0.000 2.252 437 M HA 0.261 4.740 4.480 -0.001 0.000 0.321 437 M C 1.236 177.740 176.300 0.339 0.000 1.070 437 M CA 0.488 55.894 55.300 0.177 0.000 1.143 437 M CB 0.738 33.399 32.600 0.101 0.000 1.498 437 M HN 0.235 nan 8.290 nan 0.000 0.445 438 S N 2.596 118.472 115.700 0.293 0.000 2.548 438 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 438 S C -2.240 172.465 174.600 0.176 0.000 1.315 438 S CA -1.469 56.882 58.200 0.252 0.000 1.050 438 S CB 0.459 63.775 63.200 0.192 0.000 0.918 438 S HN 0.296 nan 8.310 nan 0.000 0.497 439 P HA 0.177 nan 4.420 nan 0.000 0.272 439 P C -0.951 176.138 177.300 -0.351 0.000 1.230 439 P CA -0.010 62.735 63.100 -0.593 0.000 0.788 439 P CB -0.056 31.140 31.700 -0.839 0.000 0.949 440 Y N -1.338 118.590 120.300 -0.619 0.000 2.988 440 Y HA -0.163 4.387 4.550 -0.001 0.000 0.193 440 Y C -1.589 174.230 175.900 -0.136 0.000 1.388 440 Y CA -0.442 57.470 58.100 -0.313 0.000 0.904 440 Y CB -2.262 36.056 38.460 -0.237 0.000 1.297 440 Y HN 0.357 nan 8.280 nan 0.000 0.432 441 P HA 0.192 nan 4.420 nan 0.000 0.266 441 P C 1.142 178.487 177.300 0.075 0.000 1.215 441 P CA 1.693 64.847 63.100 0.089 0.000 0.763 441 P CB 1.157 32.950 31.700 0.155 0.000 0.806 442 G N 3.027 111.863 108.800 0.060 0.000 2.175 442 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.244 442 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.244 442 G C -0.035 174.873 174.900 0.013 0.000 0.982 442 G CA -0.348 44.775 45.100 0.038 0.000 0.641 442 G HN 0.514 nan 8.290 nan 0.000 0.527 443 I N 1.821 122.398 120.570 0.012 0.000 2.378 443 I HA 0.287 4.457 4.170 -0.001 0.000 0.291 443 I C -0.449 175.645 176.117 -0.039 0.000 0.992 443 I CA -1.022 60.259 61.300 -0.031 0.000 1.154 443 I CB 1.291 39.264 38.000 -0.045 0.000 1.315 443 I HN -0.070 nan 8.210 nan 0.000 0.448 444 D N 6.409 126.781 120.400 -0.047 0.000 2.488 444 D HA 0.040 4.679 4.640 -0.001 0.000 0.238 444 D C 1.352 177.614 176.300 -0.064 0.000 1.138 444 D CA 0.150 54.127 54.000 -0.039 0.000 0.873 444 D CB 1.458 42.237 40.800 -0.035 0.000 1.183 444 D HN 0.436 nan 8.370 nan 0.000 0.458 445 L N 2.127 123.322 121.223 -0.048 0.000 2.051 445 L HA -0.304 4.036 4.340 -0.001 0.000 0.214 445 L C 2.501 179.332 176.870 -0.066 0.000 1.076 445 L CA 1.750 56.552 54.840 -0.063 0.000 0.758 445 L CB -0.664 41.383 42.059 -0.020 0.000 0.890 445 L HN 0.421 nan 8.230 nan 0.000 0.433 446 S N -1.324 114.351 115.700 -0.042 0.000 2.507 446 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 446 S C 1.709 176.287 174.600 -0.036 0.000 0.988 446 S CA 0.832 59.013 58.200 -0.032 0.000 0.944 446 S CB -0.132 63.055 63.200 -0.022 0.000 0.762 446 S HN 0.543 nan 8.310 nan 0.000 0.526 447 Q N -0.015 119.749 119.800 -0.060 0.000 2.319 447 Q HA 0.282 4.621 4.340 -0.001 0.000 0.209 447 Q C 1.759 177.704 176.000 -0.091 0.000 0.884 447 Q CA 0.074 55.838 55.803 -0.066 0.000 0.938 447 Q CB 0.279 28.965 28.738 -0.086 0.000 1.098 447 Q HN 0.430 nan 8.270 nan 0.000 0.517 448 V N 0.356 120.189 119.914 -0.134 0.000 2.231 448 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 448 V C 1.832 177.869 176.094 -0.095 0.000 1.054 448 V CA 2.235 64.401 62.300 -0.223 0.000 1.015 448 V CB -0.635 30.986 31.823 -0.338 0.000 0.638 448 V HN 0.445 nan 8.190 nan 0.000 0.444 449 Y N 0.847 121.074 120.300 -0.123 0.000 2.128 449 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 449 Y C 2.657 178.576 175.900 0.032 0.000 1.154 449 Y CA 2.255 60.330 58.100 -0.041 0.000 1.149 449 Y CB -0.204 38.223 38.460 -0.055 0.000 0.976 449 Y HN 0.315 nan 8.280 nan 0.000 0.505 450 E N 0.015 120.319 120.200 0.173 0.000 2.118 450 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 450 E C 2.173 178.763 176.600 -0.018 0.000 0.992 450 E CA 1.503 57.949 56.400 0.076 0.000 0.804 450 E CB -0.267 29.466 29.700 0.055 0.000 0.741 450 E HN 0.530 nan 8.360 nan 0.000 0.458 451 L N 0.370 121.577 121.223 -0.028 0.000 2.027 451 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 451 L C 2.425 179.353 176.870 0.098 0.000 1.074 451 L CA 0.784 55.622 54.840 -0.003 0.000 0.745 451 L CB -0.309 41.692 42.059 -0.096 0.000 0.898 451 L HN 0.185 nan 8.230 nan 0.000 0.433 452 L N -0.376 120.897 121.223 0.083 0.000 2.079 452 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 452 L C 2.531 179.454 176.870 0.089 0.000 1.081 452 L CA 1.394 56.350 54.840 0.193 0.000 0.752 452 L CB -0.518 41.663 42.059 0.203 0.000 0.896 452 L HN 0.344 nan 8.230 nan 0.000 0.433 453 E N 0.611 120.708 120.200 -0.171 0.000 2.153 453 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 453 E C 1.766 178.140 176.600 -0.377 0.000 0.988 453 E CA 0.987 57.044 56.400 -0.571 0.000 0.811 453 E CB 0.196 29.651 29.700 -0.408 0.000 0.746 453 E HN 0.375 nan 8.360 nan 0.000 0.466 454 K N 0.073 120.380 120.400 -0.155 0.000 2.487 454 K HA -0.038 4.282 4.320 -0.001 0.000 0.192 454 K C -0.065 176.516 176.600 -0.033 0.000 1.027 454 K CA 0.644 56.878 56.287 -0.088 0.000 1.054 454 K CB 0.336 32.819 32.500 -0.028 0.000 0.824 454 K HN 0.065 nan 8.250 nan 0.000 0.510 455 D N -1.123 119.269 120.400 -0.013 0.000 3.110 455 D HA -0.222 4.417 4.640 -0.001 0.000 0.214 455 D C -0.821 175.551 176.300 0.120 0.000 1.112 455 D CA 0.342 54.376 54.000 0.057 0.000 0.927 455 D CB -1.546 39.267 40.800 0.021 0.000 1.095 455 D HN 0.332 nan 8.370 nan 0.000 0.429 456 Y N 1.412 121.736 120.300 0.040 0.000 2.425 456 Y HA 0.456 5.005 4.550 -0.001 0.000 0.331 456 Y C 0.287 176.242 175.900 0.092 0.000 1.157 456 Y CA 0.265 58.401 58.100 0.059 0.000 1.372 456 Y CB 0.418 38.901 38.460 0.038 0.000 1.253 456 Y HN -0.090 nan 8.280 nan 0.000 0.536 457 R N 5.747 125.849 120.500 -0.663 0.000 2.808 457 R HA 0.361 4.700 4.340 -0.001 0.000 0.272 457 R C -0.786 175.016 176.300 -0.829 0.000 0.995 457 R CA -1.220 54.554 56.100 -0.544 0.000 0.917 457 R CB 1.617 31.877 30.300 -0.068 0.000 1.217 457 R HN 0.845 nan 8.270 nan 0.000 0.471 458 M N 1.908 121.102 119.600 -0.677 0.000 2.252 458 M HA -0.005 4.474 4.480 -0.001 0.000 0.329 458 M C 0.984 177.298 176.300 0.023 0.000 1.101 458 M CA 0.690 55.705 55.300 -0.475 0.000 1.117 458 M CB 0.133 32.215 32.600 -0.865 0.000 1.563 458 M HN 0.453 nan 8.290 nan 0.000 0.445 459 E N 2.723 122.957 120.200 0.056 0.000 2.392 459 E HA 0.172 4.521 4.350 -0.001 0.000 0.259 459 E C -0.310 176.268 176.600 -0.036 0.000 1.108 459 E CA -0.811 55.623 56.400 0.056 0.000 0.916 459 E CB 0.680 30.400 29.700 0.033 0.000 0.989 459 E HN 0.555 nan 8.360 nan 0.000 0.432 460 R N 2.284 122.372 120.500 -0.686 0.000 2.458 460 R HA 0.099 4.438 4.340 -0.001 0.000 0.303 460 R C -2.067 174.062 176.300 -0.285 0.000 1.013 460 R CA -1.238 54.333 56.100 -0.880 0.000 1.026 460 R CB 0.052 29.636 30.300 -1.194 0.000 0.948 460 R HN 0.433 nan 8.270 nan 0.000 0.417 461 P HA -0.007 nan 4.420 nan 0.000 0.272 461 P C -1.095 176.108 177.300 -0.161 0.000 1.223 461 P CA -0.334 62.653 63.100 -0.189 0.000 0.784 461 P CB 0.582 32.028 31.700 -0.423 0.000 0.923 462 E N 1.636 121.766 120.200 -0.117 0.000 2.820 462 E HA 0.120 4.470 4.350 -0.001 0.000 0.251 462 E C 1.322 177.875 176.600 -0.077 0.000 0.944 462 E CA 1.783 58.134 56.400 -0.082 0.000 0.955 462 E CB -1.005 28.662 29.700 -0.055 0.000 0.904 462 E HN 0.739 nan 8.360 nan 0.000 0.513 463 G N 3.112 111.875 108.800 -0.062 0.000 2.205 463 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.261 463 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.261 463 G C 0.465 175.334 174.900 -0.052 0.000 0.980 463 G CA 0.020 45.093 45.100 -0.044 0.000 0.632 463 G HN 0.857 nan 8.290 nan 0.000 0.533 464 C N 4.056 123.307 119.300 -0.080 0.000 2.566 464 C HA 0.590 5.049 4.460 -0.001 0.000 0.393 464 C C -1.166 173.801 174.990 -0.038 0.000 1.309 464 C CA -1.766 57.211 59.018 -0.068 0.000 1.801 464 C CB 0.108 27.792 27.740 -0.093 0.000 2.493 464 C HN 0.435 nan 8.230 nan 0.000 0.575 465 P HA 0.094 nan 4.420 nan 0.000 0.267 465 P C 0.405 177.711 177.300 0.010 0.000 1.205 465 P CA 0.590 63.686 63.100 -0.007 0.000 0.765 465 P CB 0.578 32.275 31.700 -0.005 0.000 0.828 466 E N 3.970 124.178 120.200 0.012 0.000 2.147 466 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 466 E C 2.246 178.869 176.600 0.038 0.000 1.005 466 E CA 2.725 59.154 56.400 0.048 0.000 0.810 466 E CB -0.594 29.123 29.700 0.029 0.000 0.736 466 E HN 0.497 nan 8.360 nan 0.000 0.460 467 K N -0.169 120.222 120.400 -0.014 0.000 2.148 467 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 467 K C 2.209 178.752 176.600 -0.096 0.000 1.050 467 K CA 1.395 57.646 56.287 -0.061 0.000 0.942 467 K CB -0.919 31.530 32.500 -0.085 0.000 0.724 467 K HN 0.112 nan 8.250 nan 0.000 0.446 468 V N -0.509 119.367 119.914 -0.064 0.000 2.379 468 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 468 V C 2.349 178.442 176.094 -0.000 0.000 1.044 468 V CA 1.489 63.757 62.300 -0.055 0.000 1.036 468 V CB -0.629 31.208 31.823 0.023 0.000 0.664 468 V HN 0.663 nan 8.190 nan 0.000 0.453 469 Y N 1.437 121.677 120.300 -0.101 0.000 2.224 469 Y HA -0.209 4.341 4.550 -0.001 0.000 0.289 469 Y C 2.494 178.302 175.900 -0.154 0.000 1.146 469 Y CA 1.788 59.816 58.100 -0.120 0.000 1.182 469 Y CB -0.250 38.169 38.460 -0.069 0.000 0.983 469 Y HN 0.387 nan 8.280 nan 0.000 0.524 470 E N -0.331 119.779 120.200 -0.150 0.000 2.110 470 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 470 E C 2.144 178.581 176.600 -0.272 0.000 0.988 470 E CA 1.316 57.579 56.400 -0.229 0.000 0.804 470 E CB -0.349 29.280 29.700 -0.119 0.000 0.745 470 E HN 0.442 nan 8.360 nan 0.000 0.458 471 L N 0.333 121.422 121.223 -0.223 0.000 2.109 471 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 471 L C 2.315 179.005 176.870 -0.300 0.000 1.086 471 L CA 1.040 55.768 54.840 -0.187 0.000 0.760 471 L CB -0.043 41.956 42.059 -0.099 0.000 0.910 471 L HN 0.179 nan 8.230 nan 0.000 0.437 472 M N -1.323 118.008 119.600 -0.448 0.000 2.065 472 M HA -0.236 4.243 4.480 -0.001 0.000 0.259 472 M C 2.308 177.867 176.300 -1.235 0.000 1.069 472 M CA 1.580 56.328 55.300 -0.919 0.000 1.110 472 M CB -0.386 31.636 32.600 -0.963 0.000 1.328 472 M HN 0.119 nan 8.290 nan 0.000 0.405 473 R N 0.020 119.965 120.500 -0.925 0.000 2.120 473 R HA -0.053 4.286 4.340 -0.001 0.000 0.234 473 R C 2.082 178.165 176.300 -0.362 0.000 1.123 473 R CA 1.555 57.288 56.100 -0.612 0.000 0.975 473 R CB -1.010 28.961 30.300 -0.549 0.000 0.866 473 R HN 0.449 nan 8.270 nan 0.000 0.446 474 A N -0.231 122.387 122.820 -0.338 0.000 1.970 474 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 474 A C 2.463 179.936 177.584 -0.183 0.000 1.170 474 A CA 1.010 52.933 52.037 -0.190 0.000 0.645 474 A CB -0.618 18.292 19.000 -0.151 0.000 0.816 474 A HN 0.366 nan 8.150 nan 0.000 0.447 475 C N -1.971 117.132 119.300 -0.327 0.000 2.419 475 C HA -0.100 4.360 4.460 -0.001 0.000 0.283 475 C C 1.245 176.115 174.990 -0.199 0.000 1.373 475 C CA 0.024 58.877 59.018 -0.274 0.000 1.781 475 C CB -1.410 26.113 27.740 -0.361 0.000 1.886 475 C HN 0.805 nan 8.230 nan 0.000 0.520 476 W N 0.709 121.767 121.300 -0.403 0.000 3.151 476 W HA 0.322 4.981 4.660 -0.001 0.000 0.424 476 W C 0.401 176.874 176.519 -0.077 0.000 1.012 476 W CA -0.800 56.117 57.345 -0.713 0.000 2.018 476 W CB -1.178 27.724 29.460 -0.930 0.000 1.087 476 W HN 0.351 nan 8.180 nan 0.000 0.740 477 Q N 0.340 120.276 119.800 0.226 0.000 2.330 477 Q HA -0.119 4.220 4.340 -0.001 0.000 0.279 477 Q C 1.480 177.748 176.000 0.448 0.000 1.024 477 Q CA 0.250 56.219 55.803 0.278 0.000 0.900 477 Q CB 1.091 29.927 28.738 0.165 0.000 1.221 477 Q HN 0.380 nan 8.270 nan 0.000 0.396 478 W N 4.082 125.535 121.300 0.253 0.000 2.335 478 W HA -0.161 4.498 4.660 -0.001 0.000 0.311 478 W C 0.338 176.945 176.519 0.147 0.000 1.213 478 W CA 0.971 58.441 57.345 0.209 0.000 1.274 478 W CB 0.283 29.806 29.460 0.104 0.000 1.148 478 W HN 0.543 nan 8.180 nan 0.000 0.498 479 N N 1.387 120.259 118.700 0.286 0.000 2.422 479 N HA 0.062 4.802 4.740 -0.001 0.000 0.264 479 N C -1.579 173.988 175.510 0.095 0.000 1.063 479 N CA -1.698 51.442 53.050 0.151 0.000 0.959 479 N CB 1.349 39.952 38.487 0.193 0.000 1.087 479 N HN -0.120 nan 8.380 nan 0.000 0.483 480 P HA -0.091 nan 4.420 nan 0.000 0.219 480 P C 0.900 178.229 177.300 0.049 0.000 1.146 480 P CA 1.061 64.190 63.100 0.048 0.000 0.808 480 P CB 0.352 32.062 31.700 0.016 0.000 0.779 481 S N 0.019 115.748 115.700 0.048 0.000 2.402 481 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 481 S C 1.392 176.015 174.600 0.038 0.000 1.021 481 S CA 1.277 59.501 58.200 0.039 0.000 0.974 481 S CB -0.757 62.467 63.200 0.041 0.000 0.800 481 S HN 0.247 nan 8.310 nan 0.000 0.484 482 D N 1.005 121.440 120.400 0.057 0.000 2.347 482 D HA 0.039 4.679 4.640 -0.001 0.000 0.215 482 D C 0.615 176.936 176.300 0.035 0.000 0.976 482 D CA 0.376 54.407 54.000 0.052 0.000 0.884 482 D CB 0.041 40.888 40.800 0.079 0.000 0.915 482 D HN 0.365 nan 8.370 nan 0.000 0.526 483 R N 1.797 122.318 120.500 0.036 0.000 2.490 483 R HA 0.229 4.568 4.340 -0.001 0.000 0.280 483 R C -2.100 174.173 176.300 -0.045 0.000 1.077 483 R CA -1.357 54.745 56.100 0.003 0.000 1.065 483 R CB 0.377 30.695 30.300 0.029 0.000 1.003 483 R HN 0.024 nan 8.270 nan 0.000 0.470 484 P HA -0.042 nan 4.420 nan 0.000 0.272 484 P C -0.489 176.717 177.300 -0.157 0.000 1.254 484 P CA -0.264 62.779 63.100 -0.095 0.000 0.795 484 P CB 0.565 32.211 31.700 -0.089 0.000 1.022 485 S N -0.894 114.735 115.700 -0.117 0.000 2.646 485 S HA 0.313 4.783 4.470 -0.001 0.000 0.276 485 S C 0.953 175.473 174.600 -0.132 0.000 1.222 485 S CA -0.509 57.617 58.200 -0.123 0.000 1.014 485 S CB 0.162 63.351 63.200 -0.019 0.000 0.991 485 S HN 0.296 nan 8.310 nan 0.000 0.533 486 F N 0.543 120.461 119.950 -0.052 0.000 2.365 486 F HA 0.048 4.574 4.527 -0.001 0.000 0.300 486 F C 2.635 178.420 175.800 -0.024 0.000 1.090 486 F CA 0.801 58.737 58.000 -0.105 0.000 1.408 486 F CB -0.379 38.536 39.000 -0.142 0.000 1.060 486 F HN 0.789 nan 8.300 nan 0.000 0.534 487 A N 0.260 123.186 122.820 0.176 0.000 1.898 487 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 487 A C 2.046 179.699 177.584 0.115 0.000 1.181 487 A CA 1.597 53.722 52.037 0.146 0.000 0.620 487 A CB -0.599 18.458 19.000 0.094 0.000 0.819 487 A HN 0.381 nan 8.150 nan 0.000 0.442 488 E N -0.305 119.934 120.200 0.066 0.000 2.077 488 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 488 E C 1.858 178.499 176.600 0.068 0.000 0.989 488 E CA 1.229 57.652 56.400 0.039 0.000 0.800 488 E CB -0.276 29.425 29.700 0.002 0.000 0.746 488 E HN 0.684 nan 8.360 nan 0.000 0.452 489 I N 0.608 121.233 120.570 0.091 0.000 2.252 489 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 489 I C 2.598 178.910 176.117 0.326 0.000 1.102 489 I CA 1.130 62.531 61.300 0.168 0.000 1.385 489 I CB -0.213 37.820 38.000 0.056 0.000 1.064 489 I HN 0.167 nan 8.210 nan 0.000 0.414 490 H N 1.018 120.177 119.070 0.148 0.000 2.353 490 H HA -0.212 4.344 4.556 -0.001 0.000 0.300 490 H C 2.143 177.576 175.328 0.174 0.000 1.090 490 H CA 1.978 58.122 56.048 0.160 0.000 1.327 490 H CB -0.200 29.617 29.762 0.091 0.000 1.383 490 H HN 0.313 nan 8.280 nan 0.000 0.508 491 Q N -0.169 119.638 119.800 0.012 0.000 2.061 491 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 491 Q C 2.396 178.395 176.000 -0.001 0.000 0.984 491 Q CA 1.697 57.456 55.803 -0.073 0.000 0.846 491 Q CB -0.297 28.421 28.738 -0.033 0.000 0.902 491 Q HN 0.572 nan 8.270 nan 0.000 0.421 492 A N 0.127 122.965 122.820 0.031 0.000 1.873 492 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 492 A C 1.795 179.348 177.584 -0.051 0.000 1.193 492 A CA 1.595 53.606 52.037 -0.042 0.000 0.629 492 A CB -1.065 17.873 19.000 -0.105 0.000 0.826 492 A HN 0.486 nan 8.150 nan 0.000 0.447 493 F N -0.378 119.637 119.950 0.109 0.000 2.186 493 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 493 F C 2.375 178.291 175.800 0.192 0.000 1.090 493 F CA 1.609 59.705 58.000 0.160 0.000 1.307 493 F CB -0.252 38.871 39.000 0.205 0.000 1.019 493 F HN 0.272 nan 8.300 nan 0.000 0.489 494 E N 0.094 120.476 120.200 0.304 0.000 2.085 494 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 494 E C 2.101 178.820 176.600 0.198 0.000 0.994 494 E CA 2.062 58.609 56.400 0.245 0.000 0.801 494 E CB -0.572 29.131 29.700 0.006 0.000 0.743 494 E HN 0.219 nan 8.360 nan 0.000 0.453 495 T N 0.378 114.990 114.554 0.097 0.000 2.777 495 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 495 T C 1.817 176.547 174.700 0.050 0.000 1.040 495 T CA 1.510 63.637 62.100 0.044 0.000 1.141 495 T CB -0.159 68.709 68.868 -0.001 0.000 0.868 495 T HN 0.200 nan 8.240 nan 0.000 0.444 496 M N 0.027 119.665 119.600 0.064 0.000 2.229 496 M HA 0.057 4.536 4.480 -0.001 0.000 0.264 496 M C 2.109 178.503 176.300 0.156 0.000 1.063 496 M CA 1.450 56.786 55.300 0.059 0.000 1.114 496 M CB -0.531 32.062 32.600 -0.012 0.000 1.387 496 M HN 0.257 nan 8.290 nan 0.000 0.420 497 F N 1.605 121.614 119.950 0.098 0.000 2.163 497 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 497 F C 2.612 178.451 175.800 0.064 0.000 1.094 497 F CA 1.109 59.180 58.000 0.119 0.000 1.290 497 F CB 0.015 39.132 39.000 0.194 0.000 1.017 497 F HN 0.080 nan 8.300 nan 0.000 0.483 498 Q N 0.873 120.581 119.800 -0.152 0.000 2.050 498 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 498 Q C 1.973 177.855 176.000 -0.197 0.000 0.980 498 Q CA 2.065 57.715 55.803 -0.255 0.000 0.840 498 Q CB -0.736 27.948 28.738 -0.089 0.000 0.898 498 Q HN 0.613 nan 8.270 nan 0.000 0.424 499 E N 0.867 121.009 120.200 -0.097 0.000 2.077 499 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 499 E C 2.123 178.672 176.600 -0.085 0.000 0.989 499 E CA 1.287 57.643 56.400 -0.074 0.000 0.800 499 E CB -0.113 29.564 29.700 -0.038 0.000 0.746 499 E HN 0.204 nan 8.360 nan 0.000 0.452 500 S N 0.198 115.852 115.700 -0.076 0.000 2.387 500 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 500 S C 2.130 176.659 174.600 -0.118 0.000 1.026 500 S CA 1.316 59.485 58.200 -0.051 0.000 0.972 500 S CB -0.079 63.145 63.200 0.040 0.000 0.814 500 S HN 0.088 nan 8.310 nan 0.000 0.477 501 S N 1.506 117.036 115.700 -0.284 0.000 2.353 501 S HA -0.030 4.439 4.470 -0.001 0.000 0.222 501 S C 1.735 176.223 174.600 -0.187 0.000 1.035 501 S CA 1.621 59.625 58.200 -0.326 0.000 1.025 501 S CB -0.559 62.270 63.200 -0.619 0.000 0.902 501 S HN 0.554 nan 8.310 nan 0.000 0.440 502 I N 1.510 121.978 120.570 -0.171 0.000 2.151 502 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 502 I C 2.387 178.459 176.117 -0.074 0.000 1.080 502 I CA 1.146 62.382 61.300 -0.108 0.000 1.339 502 I CB -0.379 37.566 38.000 -0.092 0.000 1.039 502 I HN 0.213 nan 8.210 nan 0.000 0.409 503 S N -0.205 115.455 115.700 -0.067 0.000 2.399 503 S HA -0.237 4.232 4.470 -0.001 0.000 0.231 503 S C 1.617 176.195 174.600 -0.036 0.000 1.022 503 S CA 1.702 59.876 58.200 -0.043 0.000 0.983 503 S CB -0.353 62.827 63.200 -0.033 0.000 0.803 503 S HN 0.525 nan 8.310 nan 0.000 0.480 504 D N 0.946 121.319 120.400 -0.045 0.000 2.137 504 D HA -0.068 4.571 4.640 -0.001 0.000 0.202 504 D C 2.020 178.303 176.300 -0.030 0.000 0.970 504 D CA 0.808 54.790 54.000 -0.030 0.000 0.837 504 D CB 0.003 40.786 40.800 -0.028 0.000 0.981 504 D HN 0.082 nan 8.370 nan 0.000 0.475 505 E N 0.040 120.212 120.200 -0.045 0.000 2.110 505 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 505 E C 2.345 178.929 176.600 -0.027 0.000 0.988 505 E CA 0.435 56.813 56.400 -0.037 0.000 0.804 505 E CB -0.221 29.449 29.700 -0.050 0.000 0.745 505 E HN 0.251 nan 8.360 nan 0.000 0.458 506 V N 1.799 121.696 119.914 -0.029 0.000 2.358 506 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 506 V C 2.313 178.398 176.094 -0.015 0.000 1.047 506 V CA 1.522 63.809 62.300 -0.022 0.000 1.035 506 V CB -0.316 31.493 31.823 -0.023 0.000 0.658 506 V HN 0.156 nan 8.190 nan 0.000 0.452 507 E N 0.392 120.583 120.200 -0.014 0.000 2.077 507 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 507 E C 2.252 178.850 176.600 -0.004 0.000 0.989 507 E CA 1.245 57.640 56.400 -0.008 0.000 0.800 507 E CB -0.227 29.469 29.700 -0.006 0.000 0.746 507 E HN 0.584 nan 8.360 nan 0.000 0.452 508 K N 0.564 120.961 120.400 -0.004 0.000 2.148 508 K HA -0.162 4.157 4.320 -0.001 0.000 0.204 508 K C 2.057 178.656 176.600 -0.002 0.000 1.050 508 K CA 1.111 57.398 56.287 0.000 0.000 0.942 508 K CB -0.018 32.483 32.500 0.002 0.000 0.724 508 K HN -0.074 nan 8.250 nan 0.000 0.446 509 E N 1.269 121.466 120.200 -0.006 0.000 2.274 509 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 509 E C 1.260 177.857 176.600 -0.004 0.000 0.996 509 E CA 0.771 57.167 56.400 -0.006 0.000 0.840 509 E CB -0.074 29.620 29.700 -0.009 0.000 0.772 509 E HN 0.227 nan 8.360 nan 0.000 0.491 510 L N -0.410 120.811 121.223 -0.004 0.000 2.650 510 L HA 0.222 4.561 4.340 -0.001 0.000 0.235 510 L C 1.103 177.972 176.870 -0.001 0.000 1.149 510 L CA 0.253 55.091 54.840 -0.004 0.000 0.887 510 L CB -0.387 41.669 42.059 -0.004 0.000 1.021 510 L HN 0.074 nan 8.230 nan 0.000 0.441 511 G N 0.000 108.800 108.800 -0.000 0.000 5.446 511 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 511 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 511 G CA 0.000 45.101 45.100 0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925