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 3dk7_1_B DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LXXXXMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IIIEFMTYGN LLDYLRECNR DATA SEQUENCE QEVSAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT XTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDPSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI SDE 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.368 176.300 0.114 0.000 2.045 233 D CA 0.000 54.083 54.000 0.139 0.000 0.868 233 D CB 0.000 40.925 40.800 0.208 0.000 0.688 234 K N -0.773 119.670 120.400 0.073 0.000 2.365 234 K HA 0.204 4.524 4.320 0.000 0.000 0.199 234 K C 1.510 178.041 176.600 -0.115 0.000 1.045 234 K CA 1.445 57.693 56.287 -0.065 0.000 0.962 234 K CB -0.706 31.686 32.500 -0.180 0.000 0.759 234 K HN 0.675 nan 8.250 nan 0.000 0.469 235 W N 1.021 122.342 121.300 0.034 0.000 3.047 235 W HA 0.238 4.898 4.660 -0.000 0.000 0.250 235 W C 0.651 177.188 176.519 0.029 0.000 1.314 235 W CA -0.330 57.034 57.345 0.031 0.000 1.540 235 W CB 0.293 29.764 29.460 0.019 0.000 1.127 235 W HN 0.236 nan 8.180 nan 0.000 0.679 236 E N 1.337 121.661 120.200 0.207 0.000 2.384 236 E HA 0.216 4.566 4.350 0.000 0.000 0.266 236 E C -0.399 176.264 176.600 0.104 0.000 1.012 236 E CA 0.526 57.013 56.400 0.145 0.000 0.901 236 E CB 0.319 30.086 29.700 0.112 0.000 0.967 236 E HN -0.026 nan 8.360 nan 0.000 0.435 237 M N 2.438 122.091 119.600 0.088 0.000 2.550 237 M HA 0.444 4.924 4.480 0.000 0.000 0.292 237 M C -0.887 175.443 176.300 0.050 0.000 1.221 237 M CA -0.548 54.786 55.300 0.057 0.000 0.873 237 M CB 1.926 34.525 32.600 -0.003 0.000 1.727 237 M HN 0.492 nan 8.290 nan 0.000 0.459 238 E N 1.003 121.231 120.200 0.047 0.000 2.338 238 E HA 0.476 4.826 4.350 0.000 0.000 0.272 238 E C 0.599 177.228 176.600 0.047 0.000 1.029 238 E CA 0.297 56.724 56.400 0.044 0.000 0.872 238 E CB 0.640 30.371 29.700 0.051 0.000 1.015 238 E HN 0.905 nan 8.360 nan 0.000 0.417 239 R N 1.210 121.746 120.500 0.059 0.000 2.189 239 R HA 0.058 4.398 4.340 0.000 0.000 0.218 239 R C 2.590 178.954 176.300 0.107 0.000 1.074 239 R CA 2.272 58.453 56.100 0.134 0.000 0.991 239 R CB -1.406 28.937 30.300 0.072 0.000 0.883 239 R HN 1.043 nan 8.270 nan 0.000 0.457 240 T N 0.134 114.724 114.554 0.059 0.000 3.072 240 T HA -0.027 4.323 4.350 0.000 0.000 0.266 240 T C 1.573 176.307 174.700 0.057 0.000 1.127 240 T CA 1.074 63.204 62.100 0.049 0.000 1.107 240 T CB -0.134 68.756 68.868 0.037 0.000 0.910 240 T HN 0.389 nan 8.240 nan 0.000 0.513 241 D N 0.358 120.795 120.400 0.060 0.000 2.224 241 D HA 0.075 4.715 4.640 0.000 0.000 0.205 241 D C 0.128 176.475 176.300 0.078 0.000 0.965 241 D CA 0.546 54.608 54.000 0.105 0.000 0.852 241 D CB 0.283 41.156 40.800 0.121 0.000 0.947 241 D HN 0.478 nan 8.370 nan 0.000 0.494 242 I N 0.585 121.140 120.570 -0.024 0.000 2.378 242 I HA 0.315 4.485 4.170 0.000 0.000 0.291 242 I C 0.797 176.882 176.117 -0.053 0.000 0.992 242 I CA -0.310 60.946 61.300 -0.074 0.000 1.154 242 I CB 1.522 39.389 38.000 -0.221 0.000 1.315 242 I HN -0.230 nan 8.210 nan 0.000 0.448 243 T N 6.499 121.034 114.554 -0.031 0.000 2.727 243 T HA 0.514 4.864 4.350 0.000 0.000 0.298 243 T C 0.261 174.917 174.700 -0.074 0.000 0.942 243 T CA -0.718 61.359 62.100 -0.037 0.000 0.997 243 T CB 0.168 69.028 68.868 -0.012 0.000 0.917 243 T HN 0.304 nan 8.240 nan 0.000 0.487 244 M N 2.908 122.447 119.600 -0.101 0.000 2.217 244 M HA 0.270 4.750 4.480 0.000 0.000 0.354 244 M C 0.576 176.830 176.300 -0.075 0.000 1.225 244 M CA -0.251 54.968 55.300 -0.134 0.000 1.137 244 M CB 0.914 33.388 32.600 -0.211 0.000 1.576 244 M HN 0.549 nan 8.290 nan 0.000 0.461 245 K N 0.345 120.726 120.400 -0.031 0.000 1.841 245 K HA 0.627 4.947 4.320 0.000 0.000 0.259 245 K C 0.304 176.969 176.600 0.109 0.000 0.999 245 K CA -0.082 56.215 56.287 0.016 0.000 1.053 245 K CB -0.123 32.377 32.500 0.000 0.000 2.249 245 K HN 0.862 nan 8.250 nan 0.000 0.894 246 H N 0.174 119.318 119.070 0.124 0.000 2.607 246 H HA 0.440 4.996 4.556 0.000 0.000 0.367 246 H C 0.243 175.713 175.328 0.236 0.000 1.181 246 H CA 0.056 56.211 56.048 0.178 0.000 1.402 246 H CB 0.354 30.177 29.762 0.101 0.000 1.474 246 H HN 0.326 nan 8.280 nan 0.000 0.596 247 K N 1.615 122.118 120.400 0.171 0.000 2.379 247 K HA 0.345 4.665 4.320 0.000 0.000 0.284 247 K C -0.018 176.575 176.600 -0.010 0.000 1.044 247 K CA 0.153 56.375 56.287 -0.108 0.000 0.974 247 K CB -1.068 31.278 32.500 -0.257 0.000 0.962 247 K HN 0.742 nan 8.250 nan 0.000 0.474 248 L N 2.098 123.332 121.223 0.019 0.000 2.439 248 L HA 0.729 5.069 4.340 0.000 0.000 0.261 248 L C 1.443 178.391 176.870 0.131 0.000 1.153 248 L CA 0.696 55.607 54.840 0.118 0.000 0.808 248 L CB 0.282 42.465 42.059 0.207 0.000 1.126 248 L HN 0.832 nan 8.230 nan 0.000 0.460 249 G N -0.682 108.211 108.800 0.155 0.000 2.168 249 G HA2 0.083 4.043 3.960 0.000 0.000 0.257 249 G HA3 0.083 4.043 3.960 0.000 0.000 0.257 249 G C 1.067 175.979 174.900 0.021 0.000 0.997 249 G CA 0.850 46.038 45.100 0.146 0.000 0.708 249 G HN 2.068 nan 8.290 nan 0.000 0.520 250 G N -1.260 107.555 108.800 0.024 0.000 2.708 250 G HA2 0.189 4.149 3.960 0.000 0.000 0.229 250 G HA3 0.189 4.149 3.960 0.000 0.000 0.229 250 G C 1.734 176.616 174.900 -0.029 0.000 1.236 250 G CA 1.437 46.534 45.100 -0.005 0.000 0.749 250 G HN 2.588 nan 8.290 nan 0.000 0.515 251 G N -0.578 108.186 108.800 -0.059 0.000 3.784 251 G HA2 0.197 4.157 3.960 0.000 0.000 0.220 251 G HA3 0.197 4.157 3.960 0.000 0.000 0.220 251 G C 0.878 175.712 174.900 -0.109 0.000 0.895 251 G CA 1.026 46.083 45.100 -0.073 0.000 0.939 251 G HN 1.429 nan 8.290 nan 0.000 0.708 252 Q N -0.443 119.229 119.800 -0.214 0.000 2.224 252 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 252 Q C 1.606 177.393 176.000 -0.355 0.000 0.970 252 Q CA 1.297 56.895 55.803 -0.341 0.000 0.865 252 Q CB -0.383 28.047 28.738 -0.512 0.000 0.922 252 Q HN 0.580 nan 8.270 nan 0.000 0.445 253 Y N 0.602 120.878 120.300 -0.040 0.000 2.466 253 Y HA 0.323 4.873 4.550 0.000 0.000 0.272 253 Y C 1.480 177.362 175.900 -0.031 0.000 1.169 253 Y CA 0.008 58.087 58.100 -0.036 0.000 1.285 253 Y CB 0.746 39.182 38.460 -0.039 0.000 1.078 253 Y HN 0.381 nan 8.280 nan 0.000 0.523 254 G N 0.640 109.472 108.800 0.054 0.000 2.603 254 G HA2 -0.247 3.713 3.960 0.000 0.000 0.245 254 G HA3 -0.247 3.713 3.960 0.000 0.000 0.245 254 G C -0.164 174.725 174.900 -0.018 0.000 1.195 254 G CA -0.370 44.747 45.100 0.028 0.000 0.953 254 G HN 0.153 nan 8.290 nan 0.000 0.566 255 E N 0.954 121.178 120.200 0.039 0.000 2.261 255 E HA 0.407 4.757 4.350 0.000 0.000 0.308 255 E C -0.328 176.309 176.600 0.061 0.000 1.400 255 E CA 0.159 56.589 56.400 0.051 0.000 1.542 255 E CB 0.602 30.432 29.700 0.216 0.000 1.369 255 E HN 0.692 nan 8.360 nan 0.000 0.493 256 V N 2.117 121.939 119.914 -0.153 0.000 2.487 256 V HA 0.433 4.553 4.120 0.000 0.000 0.298 256 V C -1.553 174.404 176.094 -0.228 0.000 1.028 256 V CA -0.678 61.596 62.300 -0.043 0.000 0.860 256 V CB 0.986 32.821 31.823 0.020 0.000 0.991 256 V HN 0.226 nan 8.190 nan 0.000 0.427 257 Y N 3.085 123.424 120.300 0.066 0.000 2.524 257 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 257 Y C 0.281 176.208 175.900 0.046 0.000 1.012 257 Y CA -0.730 57.399 58.100 0.048 0.000 1.068 257 Y CB 1.663 40.125 38.460 0.004 0.000 1.249 257 Y HN 0.664 nan 8.280 nan 0.000 0.468 258 E N 1.084 121.405 120.200 0.201 0.000 2.344 258 E HA 0.468 4.818 4.350 0.000 0.000 0.270 258 E C -0.367 176.234 176.600 0.001 0.000 1.021 258 E CA -0.115 56.329 56.400 0.073 0.000 0.887 258 E CB 0.563 30.260 29.700 -0.005 0.000 0.997 258 E HN 0.880 nan 8.360 nan 0.000 0.429 259 G N 1.833 110.593 108.800 -0.066 0.000 2.605 259 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 259 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 259 G C -1.376 173.474 174.900 -0.084 0.000 1.304 259 G CA -0.542 44.507 45.100 -0.085 0.000 0.941 259 G HN 0.417 nan 8.290 nan 0.000 0.475 260 V N 0.853 120.740 119.914 -0.045 0.000 2.407 260 V HA 0.307 4.427 4.120 0.000 0.000 0.291 260 V C -0.974 175.187 176.094 0.112 0.000 1.018 260 V CA -0.910 61.398 62.300 0.013 0.000 0.842 260 V CB 1.673 33.492 31.823 -0.007 0.000 0.996 260 V HN 0.716 nan 8.190 nan 0.000 0.426 261 W N 5.333 126.606 121.300 -0.045 0.000 2.546 261 W HA 0.365 5.025 4.660 0.000 0.000 0.323 261 W C 0.975 177.482 176.519 -0.021 0.000 1.272 261 W CA -0.523 56.808 57.345 -0.023 0.000 1.404 261 W CB 0.411 29.866 29.460 -0.008 0.000 1.411 261 W HN 0.816 nan 8.180 nan 0.000 0.480 262 K N 4.404 124.997 120.400 0.322 0.000 2.057 262 K HA -0.208 4.112 4.320 0.000 0.000 0.207 262 K C 2.172 178.799 176.600 0.046 0.000 1.049 262 K CA 2.385 58.755 56.287 0.138 0.000 0.931 262 K CB -0.889 31.680 32.500 0.115 0.000 0.714 262 K HN 0.487 nan 8.250 nan 0.000 0.440 263 K N -1.009 119.405 120.400 0.024 0.000 2.097 263 K HA -0.006 4.314 4.320 0.000 0.000 0.206 263 K C 2.454 178.901 176.600 -0.256 0.000 1.049 263 K CA 2.142 58.353 56.287 -0.127 0.000 0.933 263 K CB -1.431 30.985 32.500 -0.140 0.000 0.717 263 K HN 1.181 nan 8.250 nan 0.000 0.442 264 Y N -1.028 119.021 120.300 -0.418 0.000 2.467 264 Y HA 0.510 5.060 4.550 0.000 0.000 0.250 264 Y C 1.610 177.403 175.900 -0.178 0.000 1.155 264 Y CA 0.468 58.348 58.100 -0.366 0.000 1.249 264 Y CB -0.549 37.547 38.460 -0.607 0.000 1.146 264 Y HN 0.452 nan 8.280 nan 0.000 0.524 265 S N -0.175 115.467 115.700 -0.097 0.000 3.581 265 S HA -0.148 4.322 4.470 0.000 0.000 0.354 265 S C -0.373 174.219 174.600 -0.013 0.000 1.059 265 S CA 0.856 59.036 58.200 -0.033 0.000 1.060 265 S CB -1.635 61.542 63.200 -0.039 0.000 0.908 265 S HN 0.802 nan 8.310 nan 0.000 0.475 266 L N 1.790 123.029 121.223 0.027 0.000 2.307 266 L HA 0.540 4.880 4.340 0.000 0.000 0.284 266 L C 0.345 177.265 176.870 0.083 0.000 1.023 266 L CA 0.150 55.027 54.840 0.062 0.000 0.810 266 L CB 1.477 43.593 42.059 0.096 0.000 1.231 266 L HN 0.128 nan 8.230 nan 0.000 0.423 267 T N 4.861 119.416 114.554 0.002 0.000 2.851 267 T HA 0.510 4.860 4.350 0.000 0.000 0.298 267 T C -0.125 174.566 174.700 -0.014 0.000 0.977 267 T CA -0.106 61.921 62.100 -0.122 0.000 1.126 267 T CB 0.553 69.210 68.868 -0.352 0.000 0.916 267 T HN 0.577 nan 8.240 nan 0.000 0.529 268 V N -0.061 119.842 119.914 -0.018 0.000 3.102 268 V HA 1.005 5.125 4.120 0.000 0.000 0.312 268 V C -0.457 175.726 176.094 0.149 0.000 1.135 268 V CA -1.676 60.692 62.300 0.114 0.000 1.022 268 V CB 1.712 33.584 31.823 0.082 0.000 1.056 268 V HN 0.970 nan 8.190 nan 0.000 0.436 269 A N 1.491 124.434 122.820 0.205 0.000 2.304 269 A HA 0.856 5.176 4.320 0.000 0.000 0.323 269 A C -0.630 176.992 177.584 0.063 0.000 1.195 269 A CA -0.637 51.507 52.037 0.178 0.000 0.826 269 A CB 1.302 20.392 19.000 0.149 0.000 1.184 269 A HN 1.435 nan 8.150 nan 0.000 0.496 270 V N 2.101 122.054 119.914 0.064 0.000 2.443 270 V HA 0.645 4.765 4.120 0.000 0.000 0.293 270 V C 0.439 176.624 176.094 0.151 0.000 1.021 270 V CA -0.545 61.770 62.300 0.025 0.000 0.848 270 V CB 1.118 32.842 31.823 -0.164 0.000 0.998 270 V HN 1.091 nan 8.190 nan 0.000 0.424 271 K N 1.935 122.442 120.400 0.179 0.000 2.258 271 K HA 0.712 5.032 4.320 0.000 0.000 0.284 271 K C 0.075 176.989 176.600 0.524 0.000 1.051 271 K CA -0.370 56.094 56.287 0.296 0.000 0.923 271 K CB 0.832 33.444 32.500 0.188 0.000 1.046 271 K HN 0.753 nan 8.250 nan 0.000 0.474 272 T N 1.698 116.551 114.554 0.500 0.000 2.918 272 T HA 0.665 5.015 4.350 0.000 0.000 0.286 272 T C -0.550 174.231 174.700 0.135 0.000 1.026 272 T CA -0.604 61.747 62.100 0.419 0.000 1.031 272 T CB 1.265 70.377 68.868 0.407 0.000 1.046 272 T HN 0.540 nan 8.240 nan 0.000 0.479 279 E N 0.992 121.189 120.200 -0.004 0.000 2.545 279 E HA 0.473 4.823 4.350 0.000 0.000 0.271 279 E C 0.931 177.544 176.600 0.022 0.000 1.508 279 E CA 0.647 57.057 56.400 0.017 0.000 1.774 279 E CB -1.244 28.482 29.700 0.044 0.000 1.460 279 E HN 0.430 nan 8.360 nan 0.000 0.449 280 V N 0.279 120.178 119.914 -0.025 0.000 2.535 280 V HA -0.045 4.075 4.120 0.000 0.000 0.246 280 V C 3.016 179.075 176.094 -0.058 0.000 1.045 280 V CA 1.971 64.218 62.300 -0.089 0.000 1.058 280 V CB -0.145 31.597 31.823 -0.135 0.000 0.689 280 V HN 0.760 nan 8.190 nan 0.000 0.461 281 E N 0.190 120.370 120.200 -0.033 0.000 2.106 281 E HA -0.264 4.086 4.350 0.000 0.000 0.192 281 E C 2.168 178.769 176.600 0.001 0.000 0.984 281 E CA 1.555 57.941 56.400 -0.025 0.000 0.806 281 E CB -0.631 29.059 29.700 -0.017 0.000 0.750 281 E HN 0.603 nan 8.360 nan 0.000 0.458 282 E N -1.106 119.113 120.200 0.030 0.000 2.107 282 E HA -0.017 4.333 4.350 0.000 0.000 0.191 282 E C 1.849 178.474 176.600 0.043 0.000 0.982 282 E CA 0.872 57.296 56.400 0.040 0.000 0.809 282 E CB -0.575 29.161 29.700 0.060 0.000 0.756 282 E HN 0.723 nan 8.360 nan 0.000 0.459 283 F N 0.213 120.117 119.950 -0.077 0.000 2.134 283 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 283 F C 2.494 178.226 175.800 -0.114 0.000 1.097 283 F CA 1.795 59.744 58.000 -0.085 0.000 1.264 283 F CB -0.442 38.501 39.000 -0.095 0.000 1.001 283 F HN 0.200 nan 8.300 nan 0.000 0.479 284 L N 0.437 121.667 121.223 0.011 0.000 2.217 284 L HA -0.014 4.326 4.340 0.000 0.000 0.211 284 L C 2.732 179.538 176.870 -0.106 0.000 1.107 284 L CA 1.854 56.647 54.840 -0.078 0.000 0.783 284 L CB -1.409 40.594 42.059 -0.092 0.000 0.919 284 L HN 0.429 nan 8.230 nan 0.000 0.442 285 K N -1.084 119.266 120.400 -0.083 0.000 2.103 285 K HA -0.153 4.167 4.320 0.000 0.000 0.204 285 K C 2.014 178.544 176.600 -0.116 0.000 1.052 285 K CA 1.590 57.833 56.287 -0.075 0.000 0.945 285 K CB -1.078 31.398 32.500 -0.039 0.000 0.722 285 K HN 0.620 nan 8.250 nan 0.000 0.443 286 E N -0.203 119.896 120.200 -0.169 0.000 2.150 286 E HA 0.045 4.395 4.350 0.000 0.000 0.193 286 E C 2.492 178.928 176.600 -0.273 0.000 0.985 286 E CA 0.859 57.125 56.400 -0.224 0.000 0.814 286 E CB -0.446 29.091 29.700 -0.272 0.000 0.752 286 E HN 0.789 nan 8.360 nan 0.000 0.466 287 A N 0.758 123.399 122.820 -0.299 0.000 1.930 287 A HA 0.140 4.460 4.320 0.000 0.000 0.217 287 A C 2.475 179.900 177.584 -0.266 0.000 1.175 287 A CA 1.588 53.449 52.037 -0.294 0.000 0.627 287 A CB -0.655 18.192 19.000 -0.254 0.000 0.815 287 A HN 0.453 nan 8.150 nan 0.000 0.443 288 A N -0.590 122.115 122.820 -0.192 0.000 1.969 288 A HA 0.090 4.410 4.320 0.000 0.000 0.218 288 A C 2.160 179.652 177.584 -0.152 0.000 1.169 288 A CA 1.567 53.513 52.037 -0.153 0.000 0.635 288 A CB -0.660 18.292 19.000 -0.080 0.000 0.810 288 A HN 0.331 nan 8.150 nan 0.000 0.445 289 V N -0.101 119.720 119.914 -0.154 0.000 2.358 289 V HA -0.272 3.848 4.120 0.000 0.000 0.246 289 V C 2.561 178.488 176.094 -0.279 0.000 1.047 289 V CA 2.079 64.281 62.300 -0.163 0.000 1.035 289 V CB -0.686 31.041 31.823 -0.159 0.000 0.658 289 V HN 0.569 nan 8.190 nan 0.000 0.452 290 M N -0.642 118.769 119.600 -0.314 0.000 2.358 290 M HA -0.182 4.298 4.480 0.000 0.000 0.264 290 M C 2.121 178.153 176.300 -0.447 0.000 1.064 290 M CA 1.574 56.661 55.300 -0.354 0.000 1.093 290 M CB -0.435 31.958 32.600 -0.345 0.000 1.401 290 M HN 0.270 nan 8.290 nan 0.000 0.440 291 K N 0.301 120.390 120.400 -0.518 0.000 2.217 291 K HA -0.109 4.211 4.320 0.000 0.000 0.202 291 K C 2.188 178.647 176.600 -0.236 0.000 1.051 291 K CA 1.526 57.408 56.287 -0.675 0.000 0.952 291 K CB -0.099 32.020 32.500 -0.634 0.000 0.736 291 K HN 0.456 nan 8.250 nan 0.000 0.453 292 E N 1.262 121.379 120.200 -0.138 0.000 2.340 292 E HA 0.036 4.386 4.350 0.000 0.000 0.194 292 E C 0.740 177.362 176.600 0.037 0.000 0.996 292 E CA 0.363 56.768 56.400 0.009 0.000 0.869 292 E CB -0.541 29.207 29.700 0.080 0.000 0.835 292 E HN 0.397 nan 8.360 nan 0.000 0.493 293 I N -2.242 118.288 120.570 -0.067 0.000 2.365 293 I HA 0.700 4.870 4.170 0.000 0.000 0.291 293 I C -0.046 176.084 176.117 0.022 0.000 1.004 293 I CA -1.019 60.296 61.300 0.025 0.000 1.311 293 I CB 1.547 39.475 38.000 -0.120 0.000 1.401 293 I HN -0.017 nan 8.210 nan 0.000 0.491 294 K N 4.764 125.193 120.400 0.049 0.000 2.687 294 K HA 0.573 4.893 4.320 0.000 0.000 0.249 294 K C -1.573 174.856 176.600 -0.285 0.000 0.994 294 K CA -0.698 55.555 56.287 -0.057 0.000 0.913 294 K CB 0.647 33.176 32.500 0.048 0.000 1.202 294 K HN 0.965 nan 8.250 nan 0.000 0.460 295 H N 3.949 122.762 119.070 -0.428 0.000 3.038 295 H HA 0.375 4.931 4.556 0.000 0.000 0.362 295 H C -2.400 172.761 175.328 -0.279 0.000 1.167 295 H CA -1.557 54.181 56.048 -0.516 0.000 1.197 295 H CB 2.967 32.211 29.762 -0.864 0.000 1.840 295 H HN 0.348 nan 8.280 nan 0.000 0.540 296 P HA -0.057 nan 4.420 nan 0.000 0.225 296 P C -0.047 177.179 177.300 -0.125 0.000 1.148 296 P CA 1.038 63.971 63.100 -0.277 0.000 0.779 296 P CB 0.376 31.884 31.700 -0.320 0.000 0.780 297 N N -1.015 117.721 118.700 0.060 0.000 2.234 297 N HA 0.235 4.975 4.740 0.000 0.000 0.227 297 N C -0.208 175.308 175.510 0.009 0.000 1.151 297 N CA -0.118 52.967 53.050 0.058 0.000 0.865 297 N CB 0.311 38.841 38.487 0.071 0.000 1.066 297 N HN 0.090 nan 8.380 nan 0.000 0.515 298 L N 0.815 122.036 121.223 -0.003 0.000 2.365 298 L HA 0.485 4.825 4.340 0.000 0.000 0.273 298 L C -0.236 176.591 176.870 -0.073 0.000 1.000 298 L CA -1.228 53.573 54.840 -0.066 0.000 0.819 298 L CB 2.345 44.345 42.059 -0.099 0.000 1.284 298 L HN -0.159 nan 8.230 nan 0.000 0.418 299 V N 2.401 122.266 119.914 -0.082 0.000 2.509 299 V HA -0.080 4.040 4.120 0.000 0.000 0.297 299 V C 0.344 176.393 176.094 -0.075 0.000 1.014 299 V CA 0.168 62.419 62.300 -0.081 0.000 1.127 299 V CB 0.742 32.504 31.823 -0.102 0.000 0.925 299 V HN 0.710 nan 8.190 nan 0.000 0.480 300 Q N 4.169 123.944 119.800 -0.041 0.000 2.267 300 Q HA 0.402 4.742 4.340 0.000 0.000 0.255 300 Q C -0.757 175.243 176.000 0.000 0.000 0.923 300 Q CA -0.353 55.443 55.803 -0.012 0.000 0.925 300 Q CB 1.372 30.130 28.738 0.034 0.000 1.195 300 Q HN 0.660 nan 8.270 nan 0.000 0.417 301 L N 4.713 125.913 121.223 -0.037 0.000 2.416 301 L HA 0.184 4.524 4.340 0.000 0.000 0.272 301 L C -0.362 176.625 176.870 0.194 0.000 1.161 301 L CA 0.678 55.488 54.840 -0.050 0.000 0.845 301 L CB 0.456 42.317 42.059 -0.330 0.000 1.119 301 L HN 0.983 nan 8.230 nan 0.000 0.464 302 L N 3.761 125.104 121.223 0.199 0.000 2.526 302 L HA 0.541 4.881 4.340 0.000 0.000 0.210 302 L C 0.877 177.936 176.870 0.315 0.000 1.048 302 L CA 0.368 55.388 54.840 0.300 0.000 0.852 302 L CB 0.064 42.247 42.059 0.207 0.000 1.128 302 L HN 0.795 nan 8.230 nan 0.000 0.482 303 G N -0.309 108.596 108.800 0.174 0.000 2.576 303 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 303 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 303 G C -1.876 173.085 174.900 0.101 0.000 1.442 303 G CA -0.114 45.089 45.100 0.172 0.000 0.792 303 G HN -0.130 nan 8.290 nan 0.000 0.491 304 V N -3.619 116.378 119.914 0.138 0.000 3.007 304 V HA 0.770 4.890 4.120 0.000 0.000 0.311 304 V C -0.513 175.672 176.094 0.153 0.000 1.120 304 V CA -1.110 61.268 62.300 0.129 0.000 0.980 304 V CB 1.531 33.413 31.823 0.099 0.000 1.033 304 V HN 1.092 nan 8.190 nan 0.000 0.429 305 C N 2.458 121.878 119.300 0.200 0.000 2.621 305 C HA 0.626 5.086 4.460 0.000 0.000 0.272 305 C C 0.814 175.959 174.990 0.258 0.000 1.119 305 C CA 0.135 59.252 59.018 0.165 0.000 1.593 305 C CB -0.594 27.205 27.740 0.097 0.000 1.749 305 C HN 1.031 nan 8.230 nan 0.000 0.420 306 T N -2.035 112.675 114.554 0.259 0.000 3.378 306 T HA 0.610 4.960 4.350 0.000 0.000 0.359 306 T C 0.512 175.394 174.700 0.302 0.000 1.815 306 T CA -0.003 62.316 62.100 0.365 0.000 1.509 306 T CB 0.563 69.539 68.868 0.179 0.000 1.049 306 T HN 0.704 nan 8.240 nan 0.000 0.705 307 R N -0.061 120.623 120.500 0.307 0.000 3.062 307 R HA 0.809 5.149 4.340 0.000 0.000 0.161 307 R C 0.493 176.847 176.300 0.090 0.000 0.778 307 R CA 0.796 56.997 56.100 0.168 0.000 1.168 307 R CB -0.356 29.983 30.300 0.064 0.000 1.618 307 R HN 0.895 nan 8.270 nan 0.000 0.566 308 E N 1.599 121.691 120.200 -0.181 0.000 2.343 308 E HA 0.634 4.984 4.350 0.000 0.000 0.278 308 E C -3.123 172.903 176.600 -0.956 0.000 0.910 308 E CA -1.735 54.419 56.400 -0.411 0.000 0.757 308 E CB 2.231 31.789 29.700 -0.237 0.000 1.218 308 E HN 0.296 nan 8.360 nan 0.000 0.435 309 P HA 0.320 nan 4.420 nan 0.000 0.268 309 P C -2.297 174.655 177.300 -0.580 0.000 1.205 309 P CA -0.729 61.790 63.100 -0.968 0.000 0.771 309 P CB -0.093 31.311 31.700 -0.494 0.000 0.858 310 P HA 0.336 nan 4.420 nan 0.000 0.279 310 P C -0.782 176.049 177.300 -0.782 0.000 1.239 310 P CA -0.235 62.518 63.100 -0.578 0.000 0.789 310 P CB 0.306 31.780 31.700 -0.377 0.000 0.933 311 F N 1.401 121.145 119.950 -0.345 0.000 2.410 311 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 311 F C 0.504 176.313 175.800 0.017 0.000 1.106 311 F CA -0.042 57.840 58.000 -0.198 0.000 1.163 311 F CB 0.551 39.497 39.000 -0.089 0.000 1.129 311 F HN 0.248 nan 8.300 nan 0.000 0.516 312 Y N 3.107 123.595 120.300 0.312 0.000 2.409 312 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 312 Y C -0.089 175.960 175.900 0.248 0.000 1.033 312 Y CA -1.217 57.034 58.100 0.252 0.000 1.094 312 Y CB 1.850 40.364 38.460 0.090 0.000 1.210 312 Y HN 0.292 nan 8.280 nan 0.000 0.456 313 I N 4.707 125.492 120.570 0.358 0.000 2.420 313 I HA 0.255 4.425 4.170 0.000 0.000 0.282 313 I C -1.091 175.051 176.117 0.043 0.000 1.019 313 I CA -0.545 60.814 61.300 0.099 0.000 1.130 313 I CB 1.085 39.026 38.000 -0.097 0.000 1.262 313 I HN 0.404 nan 8.210 nan 0.000 0.454 314 I N 7.961 128.532 120.570 0.002 0.000 2.312 314 I HA 0.358 4.528 4.170 0.000 0.000 0.291 314 I C 0.176 176.275 176.117 -0.029 0.000 1.031 314 I CA -0.028 61.239 61.300 -0.055 0.000 1.293 314 I CB 0.448 38.347 38.000 -0.168 0.000 1.403 314 I HN 0.381 nan 8.210 nan 0.000 0.484 315 I N 2.614 123.178 120.570 -0.009 0.000 2.934 315 I HA 0.585 4.755 4.170 0.000 0.000 0.306 315 I C -0.267 175.885 176.117 0.058 0.000 1.110 315 I CA -1.147 60.157 61.300 0.007 0.000 1.019 315 I CB 1.896 39.871 38.000 -0.042 0.000 1.227 315 I HN 0.611 nan 8.210 nan 0.000 0.434 316 E N 2.505 122.745 120.200 0.067 0.000 2.415 316 E HA 0.097 4.447 4.350 0.000 0.000 0.262 316 E C -1.482 175.190 176.600 0.120 0.000 1.038 316 E CA -0.303 56.163 56.400 0.110 0.000 0.921 316 E CB 0.877 30.626 29.700 0.081 0.000 0.950 316 E HN 0.531 nan 8.360 nan 0.000 0.438 317 F N 3.481 123.441 119.950 0.016 0.000 2.411 317 F HA 0.252 4.779 4.527 -0.000 0.000 0.350 317 F C -0.391 175.412 175.800 0.004 0.000 1.114 317 F CA -1.025 56.977 58.000 0.003 0.000 1.135 317 F CB 1.046 40.054 39.000 0.015 0.000 1.120 317 F HN 0.394 nan 8.300 nan 0.000 0.495 318 M N 6.254 125.533 119.600 -0.536 0.000 2.063 318 M HA 0.140 4.620 4.480 0.000 0.000 0.348 318 M C 1.294 177.296 176.300 -0.495 0.000 1.180 318 M CA -0.266 54.823 55.300 -0.352 0.000 1.059 318 M CB 0.595 33.038 32.600 -0.263 0.000 1.544 318 M HN 0.765 nan 8.290 nan 0.000 0.447 319 T N -0.400 114.079 114.554 -0.125 0.000 2.833 319 T HA -0.160 4.190 4.350 0.000 0.000 0.269 319 T C 1.214 175.831 174.700 -0.137 0.000 1.054 319 T CA 1.473 63.563 62.100 -0.017 0.000 1.135 319 T CB -0.374 68.507 68.868 0.022 0.000 0.869 319 T HN 0.588 nan 8.240 nan 0.000 0.466 320 Y N 2.202 122.482 120.300 -0.033 0.000 2.461 320 Y HA 0.431 4.981 4.550 0.000 0.000 0.277 320 Y C 1.938 177.856 175.900 0.030 0.000 1.182 320 Y CA -0.072 58.053 58.100 0.042 0.000 1.276 320 Y CB -0.295 38.193 38.460 0.046 0.000 1.087 320 Y HN 0.642 nan 8.280 nan 0.000 0.519 321 G N 1.228 110.038 108.800 0.016 0.000 2.553 321 G HA2 -0.349 3.611 3.960 0.000 0.000 0.242 321 G HA3 -0.349 3.611 3.960 0.000 0.000 0.242 321 G C -0.377 174.537 174.900 0.024 0.000 1.277 321 G CA -0.246 44.855 45.100 0.001 0.000 0.910 321 G HN 0.554 nan 8.290 nan 0.000 0.576 322 N N -0.197 118.560 118.700 0.094 0.000 2.493 322 N HA 0.525 5.265 4.740 0.000 0.000 0.275 322 N C 1.180 176.763 175.510 0.122 0.000 1.186 322 N CA -0.070 53.039 53.050 0.098 0.000 0.978 322 N CB 1.176 39.770 38.487 0.178 0.000 1.184 322 N HN 0.917 nan 8.380 nan 0.000 0.487 323 L N 0.630 121.901 121.223 0.081 0.000 2.093 323 L HA 0.050 4.390 4.340 0.000 0.000 0.208 323 L C 1.719 178.687 176.870 0.164 0.000 1.085 323 L CA 1.269 56.168 54.840 0.099 0.000 0.755 323 L CB -1.033 41.040 42.059 0.023 0.000 0.904 323 L HN 0.782 nan 8.230 nan 0.000 0.435 324 L N -0.475 120.832 121.223 0.140 0.000 1.994 324 L HA -0.218 4.122 4.340 0.000 0.000 0.208 324 L C 2.094 179.055 176.870 0.152 0.000 1.071 324 L CA 2.024 56.952 54.840 0.147 0.000 0.745 324 L CB -0.977 41.164 42.059 0.136 0.000 0.892 324 L HN 0.306 nan 8.230 nan 0.000 0.431 325 D N -1.779 118.712 120.400 0.152 0.000 2.144 325 D HA -0.237 4.403 4.640 0.000 0.000 0.200 325 D C 2.017 178.417 176.300 0.167 0.000 0.978 325 D CA 1.482 55.568 54.000 0.142 0.000 0.833 325 D CB -0.299 40.581 40.800 0.133 0.000 0.961 325 D HN 0.474 nan 8.370 nan 0.000 0.470 326 Y N 1.534 121.890 120.300 0.094 0.000 2.097 326 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 326 Y C 2.262 178.223 175.900 0.102 0.000 1.152 326 Y CA 1.428 59.590 58.100 0.103 0.000 1.136 326 Y CB -0.417 38.097 38.460 0.090 0.000 0.975 326 Y HN -0.107 nan 8.280 nan 0.000 0.498 327 L N -0.259 121.084 121.223 0.200 0.000 2.131 327 L HA -0.215 4.125 4.340 0.000 0.000 0.210 327 L C 2.520 179.466 176.870 0.126 0.000 1.092 327 L CA 1.414 56.349 54.840 0.159 0.000 0.759 327 L CB -0.436 41.717 42.059 0.156 0.000 0.903 327 L HN 0.154 nan 8.230 nan 0.000 0.435 328 R N -0.229 120.326 120.500 0.092 0.000 2.148 328 R HA -0.109 4.231 4.340 0.000 0.000 0.223 328 R C 1.678 177.982 176.300 0.007 0.000 1.088 328 R CA 1.017 57.156 56.100 0.064 0.000 0.985 328 R CB 0.026 30.371 30.300 0.075 0.000 0.880 328 R HN 0.446 nan 8.270 nan 0.000 0.451 329 E N -0.398 119.784 120.200 -0.030 0.000 2.473 329 E HA 0.014 4.364 4.350 0.000 0.000 0.204 329 E C 0.483 177.009 176.600 -0.123 0.000 0.994 329 E CA -0.147 56.219 56.400 -0.056 0.000 0.945 329 E CB 0.460 30.147 29.700 -0.023 0.000 0.990 329 E HN 0.322 nan 8.360 nan 0.000 0.493 330 C N 1.170 120.342 119.300 -0.213 0.000 2.700 330 C HA 0.228 4.688 4.460 0.000 0.000 0.397 330 C C 0.734 175.632 174.990 -0.153 0.000 1.301 330 C CA -1.333 57.518 59.018 -0.279 0.000 2.219 330 C CB 0.009 27.500 27.740 -0.416 0.000 2.699 330 C HN 0.204 nan 8.230 nan 0.000 0.669 331 N N 1.621 120.255 118.700 -0.110 0.000 2.442 331 N HA 0.121 4.861 4.740 0.000 0.000 0.265 331 N C 0.947 176.413 175.510 -0.072 0.000 1.138 331 N CA 0.048 53.053 53.050 -0.075 0.000 0.956 331 N CB 0.465 38.936 38.487 -0.026 0.000 1.067 331 N HN 0.713 nan 8.380 nan 0.000 0.474 332 R N 2.449 122.869 120.500 -0.132 0.000 2.275 332 R HA -0.037 4.303 4.340 0.000 0.000 0.199 332 R C 1.086 177.357 176.300 -0.049 0.000 0.989 332 R CA 0.635 56.637 56.100 -0.165 0.000 1.016 332 R CB 0.317 30.361 30.300 -0.426 0.000 0.918 332 R HN 0.581 nan 8.270 nan 0.000 0.473 333 Q N 0.520 120.300 119.800 -0.033 0.000 2.096 333 Q HA -0.100 4.240 4.340 0.000 0.000 0.197 333 Q C 1.826 177.844 176.000 0.032 0.000 0.964 333 Q CA 1.209 57.013 55.803 0.001 0.000 0.838 333 Q CB 0.041 28.777 28.738 -0.003 0.000 0.906 333 Q HN 0.293 nan 8.270 nan 0.000 0.444 334 E N -0.011 120.213 120.200 0.041 0.000 2.017 334 E HA -0.095 4.255 4.350 0.000 0.000 0.193 334 E C -0.176 176.462 176.600 0.065 0.000 0.997 334 E CA 0.962 57.414 56.400 0.087 0.000 0.804 334 E CB 0.299 30.070 29.700 0.118 0.000 0.757 334 E HN 0.075 nan 8.360 nan 0.000 0.448 335 V N 3.418 123.358 119.914 0.043 0.000 2.153 335 V HA 0.042 4.162 4.120 0.000 0.000 0.250 335 V C 0.402 176.570 176.094 0.123 0.000 1.334 335 V CA -0.039 62.273 62.300 0.020 0.000 1.249 335 V CB -0.222 31.663 31.823 0.104 0.000 1.371 335 V HN 0.245 nan 8.190 nan 0.000 0.498 336 S N 3.232 118.974 115.700 0.069 0.000 2.646 336 S HA 0.627 5.097 4.470 0.000 0.000 0.273 336 S C 1.662 176.320 174.600 0.096 0.000 1.168 336 S CA 0.016 58.275 58.200 0.099 0.000 1.013 336 S CB 1.438 64.678 63.200 0.065 0.000 1.098 336 S HN 0.618 nan 8.310 nan 0.000 0.544 337 A N 0.120 122.994 122.820 0.091 0.000 1.908 337 A HA -0.057 4.263 4.320 0.000 0.000 0.218 337 A C 2.257 179.897 177.584 0.094 0.000 1.181 337 A CA 1.849 53.931 52.037 0.075 0.000 0.627 337 A CB -1.395 17.644 19.000 0.066 0.000 0.818 337 A HN 0.995 nan 8.150 nan 0.000 0.445 338 V N -0.250 119.731 119.914 0.111 0.000 2.515 338 V HA -0.156 3.964 4.120 0.000 0.000 0.250 338 V C 2.371 178.610 176.094 0.241 0.000 1.058 338 V CA 2.128 64.540 62.300 0.188 0.000 1.064 338 V CB -0.265 31.642 31.823 0.140 0.000 0.675 338 V HN 0.342 nan 8.190 nan 0.000 0.461 339 V N 0.192 120.185 119.914 0.131 0.000 2.427 339 V HA -0.218 3.902 4.120 0.000 0.000 0.248 339 V C 2.365 178.489 176.094 0.050 0.000 1.051 339 V CA 2.143 64.494 62.300 0.085 0.000 1.048 339 V CB -0.589 31.157 31.823 -0.128 0.000 0.666 339 V HN 0.496 nan 8.190 nan 0.000 0.456 340 L N -0.748 120.475 121.223 0.001 0.000 2.046 340 L HA -0.161 4.179 4.340 0.000 0.000 0.208 340 L C 2.427 179.283 176.870 -0.024 0.000 1.077 340 L CA 1.441 56.238 54.840 -0.072 0.000 0.747 340 L CB -0.599 41.377 42.059 -0.140 0.000 0.896 340 L HN 0.288 nan 8.230 nan 0.000 0.432 341 L N -1.488 119.796 121.223 0.103 0.000 2.093 341 L HA -0.250 4.090 4.340 0.000 0.000 0.208 341 L C 2.684 179.604 176.870 0.083 0.000 1.085 341 L CA 1.116 56.078 54.840 0.203 0.000 0.755 341 L CB -0.583 41.688 42.059 0.354 0.000 0.904 341 L HN 0.206 nan 8.230 nan 0.000 0.435 342 Y N 0.624 120.835 120.300 -0.149 0.000 2.145 342 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 342 Y C 2.505 178.199 175.900 -0.344 0.000 1.145 342 Y CA 1.506 59.285 58.100 -0.536 0.000 1.148 342 Y CB -0.285 37.941 38.460 -0.390 0.000 0.981 342 Y HN 0.070 nan 8.280 nan 0.000 0.507 343 M N -0.602 118.814 119.600 -0.307 0.000 2.159 343 M HA -0.162 4.318 4.480 0.000 0.000 0.263 343 M C 2.434 178.546 176.300 -0.313 0.000 1.063 343 M CA 1.680 56.766 55.300 -0.357 0.000 1.110 343 M CB -0.552 31.909 32.600 -0.231 0.000 1.374 343 M HN 0.361 nan 8.290 nan 0.000 0.411 344 A N 0.025 122.654 122.820 -0.318 0.000 1.930 344 A HA -0.115 4.205 4.320 0.000 0.000 0.217 344 A C 2.190 179.575 177.584 -0.332 0.000 1.175 344 A CA 2.022 53.800 52.037 -0.432 0.000 0.627 344 A CB -1.059 17.422 19.000 -0.866 0.000 0.815 344 A HN 0.451 nan 8.150 nan 0.000 0.443 345 T N 0.186 114.586 114.554 -0.257 0.000 2.746 345 T HA -0.185 4.165 4.350 0.000 0.000 0.267 345 T C 2.047 176.734 174.700 -0.021 0.000 1.039 345 T CA 1.725 63.786 62.100 -0.065 0.000 1.142 345 T CB -0.276 68.543 68.868 -0.081 0.000 0.866 345 T HN 0.620 nan 8.240 nan 0.000 0.444 346 Q N 0.225 119.901 119.800 -0.205 0.000 2.050 346 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 346 Q C 2.387 178.318 176.000 -0.114 0.000 0.980 346 Q CA 1.255 56.943 55.803 -0.190 0.000 0.840 346 Q CB -0.370 28.144 28.738 -0.373 0.000 0.898 346 Q HN 0.516 nan 8.270 nan 0.000 0.424 347 I N 0.756 121.261 120.570 -0.108 0.000 2.252 347 I HA -0.262 3.908 4.170 0.000 0.000 0.245 347 I C 2.582 178.630 176.117 -0.114 0.000 1.102 347 I CA 1.294 62.559 61.300 -0.059 0.000 1.385 347 I CB -0.351 37.682 38.000 0.055 0.000 1.064 347 I HN 0.214 nan 8.210 nan 0.000 0.414 348 S N -0.680 114.974 115.700 -0.076 0.000 2.423 348 S HA -0.184 4.286 4.470 0.000 0.000 0.231 348 S C 2.113 176.593 174.600 -0.200 0.000 1.014 348 S CA 1.387 59.443 58.200 -0.241 0.000 0.965 348 S CB -0.504 62.660 63.200 -0.061 0.000 0.785 348 S HN 0.415 nan 8.310 nan 0.000 0.495 349 S N 1.958 117.580 115.700 -0.132 0.000 2.368 349 S HA 0.057 4.527 4.470 0.000 0.000 0.224 349 S C 2.162 176.523 174.600 -0.398 0.000 1.029 349 S CA 1.134 59.128 58.200 -0.344 0.000 0.988 349 S CB -0.925 62.196 63.200 -0.131 0.000 0.838 349 S HN 0.779 nan 8.310 nan 0.000 0.462 350 A N 1.738 124.312 122.820 -0.408 0.000 1.902 350 A HA -0.030 4.290 4.320 0.000 0.000 0.217 350 A C 2.214 179.513 177.584 -0.474 0.000 1.181 350 A CA 1.685 53.348 52.037 -0.623 0.000 0.623 350 A CB -0.557 18.240 19.000 -0.339 0.000 0.818 350 A HN 0.551 nan 8.150 nan 0.000 0.443 351 M N -0.703 118.570 119.600 -0.544 0.000 2.319 351 M HA -0.038 4.442 4.480 0.000 0.000 0.265 351 M C 1.921 177.873 176.300 -0.580 0.000 1.068 351 M CA 1.310 56.120 55.300 -0.816 0.000 1.118 351 M CB -1.247 30.278 32.600 -1.791 0.000 1.395 351 M HN 0.694 nan 8.290 nan 0.000 0.435 352 E N -0.399 119.591 120.200 -0.350 0.000 2.072 352 E HA -0.237 4.113 4.350 0.000 0.000 0.191 352 E C 2.058 178.616 176.600 -0.070 0.000 0.985 352 E CA 1.060 57.399 56.400 -0.101 0.000 0.801 352 E CB -0.177 29.462 29.700 -0.102 0.000 0.750 352 E HN 0.472 nan 8.360 nan 0.000 0.452 353 Y N 1.314 121.454 120.300 -0.266 0.000 2.128 353 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 353 Y C 1.965 177.807 175.900 -0.096 0.000 1.154 353 Y CA 1.865 59.848 58.100 -0.194 0.000 1.149 353 Y CB -0.284 37.947 38.460 -0.383 0.000 0.976 353 Y HN 0.025 nan 8.280 nan 0.000 0.505 354 L N 0.178 121.345 121.223 -0.094 0.000 2.131 354 L HA -0.194 4.146 4.340 0.000 0.000 0.210 354 L C 2.555 179.421 176.870 -0.006 0.000 1.092 354 L CA 1.769 56.583 54.840 -0.043 0.000 0.759 354 L CB -0.625 41.440 42.059 0.010 0.000 0.903 354 L HN 0.348 nan 8.230 nan 0.000 0.435 355 E N 0.795 120.989 120.200 -0.010 0.000 2.051 355 E HA -0.257 4.093 4.350 0.000 0.000 0.192 355 E C 2.104 178.697 176.600 -0.010 0.000 0.991 355 E CA 1.399 57.831 56.400 0.053 0.000 0.799 355 E CB 0.143 29.928 29.700 0.140 0.000 0.748 355 E HN 0.371 nan 8.360 nan 0.000 0.449 356 K N -0.103 120.261 120.400 -0.060 0.000 2.217 356 K HA -0.020 4.300 4.320 0.000 0.000 0.202 356 K C 1.802 178.328 176.600 -0.124 0.000 1.051 356 K CA 0.686 56.925 56.287 -0.081 0.000 0.952 356 K CB 0.214 32.668 32.500 -0.077 0.000 0.736 356 K HN -0.067 nan 8.250 nan 0.000 0.453 357 K N 0.750 121.046 120.400 -0.173 0.000 2.487 357 K HA 0.049 4.369 4.320 0.000 0.000 0.192 357 K C -0.163 176.302 176.600 -0.226 0.000 1.027 357 K CA 0.214 56.408 56.287 -0.155 0.000 1.054 357 K CB 0.141 32.592 32.500 -0.082 0.000 0.824 357 K HN 0.178 nan 8.250 nan 0.000 0.510 358 N N 0.248 118.844 118.700 -0.173 0.000 2.754 358 N HA -0.193 4.547 4.740 0.000 0.000 0.248 358 N C -0.758 174.550 175.510 -0.338 0.000 1.093 358 N CA 0.889 53.807 53.050 -0.220 0.000 0.699 358 N CB -1.750 36.589 38.487 -0.246 0.000 1.016 358 N HN 0.119 nan 8.380 nan 0.000 0.552 359 F N 0.456 120.362 119.950 -0.072 0.000 2.470 359 F HA 0.666 5.193 4.527 0.000 0.000 0.329 359 F C 1.269 177.059 175.800 -0.016 0.000 1.072 359 F CA -1.064 56.902 58.000 -0.057 0.000 0.989 359 F CB 1.235 40.189 39.000 -0.076 0.000 1.193 359 F HN -0.023 nan 8.300 nan 0.000 0.481 360 I N -1.413 119.287 120.570 0.217 0.000 2.892 360 I HA 0.427 4.597 4.170 0.000 0.000 0.306 360 I C -0.029 176.171 176.117 0.138 0.000 1.078 360 I CA -0.649 60.753 61.300 0.170 0.000 1.032 360 I CB 2.116 40.199 38.000 0.138 0.000 1.229 360 I HN 0.622 nan 8.210 nan 0.000 0.435 361 H N 3.374 122.483 119.070 0.065 0.000 2.355 361 H HA 0.286 4.842 4.556 0.000 0.000 0.312 361 H C 0.708 176.032 175.328 -0.006 0.000 1.051 361 H CA 1.391 57.450 56.048 0.018 0.000 1.389 361 H CB 0.581 30.356 29.762 0.021 0.000 1.455 361 H HN 0.794 nan 8.280 nan 0.000 0.575 362 R N -0.433 120.210 120.500 0.239 0.000 3.840 362 R HA -0.160 4.180 4.340 0.000 0.000 0.464 362 R C -0.621 175.767 176.300 0.147 0.000 0.986 362 R CA 1.177 57.322 56.100 0.075 0.000 1.305 362 R CB -1.389 28.737 30.300 -0.291 0.000 1.950 362 R HN 0.312 nan 8.270 nan 0.000 0.526 363 D N 0.317 120.940 120.400 0.371 0.000 2.992 363 D HA 0.142 4.782 4.640 0.000 0.000 0.372 363 D C -1.180 175.241 176.300 0.202 0.000 1.374 363 D CA -0.377 53.778 54.000 0.257 0.000 0.769 363 D CB 0.340 41.234 40.800 0.157 0.000 1.215 363 D HN -0.006 nan 8.370 nan 0.000 0.473 364 L N 1.657 122.943 121.223 0.105 0.000 2.385 364 L HA 0.657 4.997 4.340 0.000 0.000 0.281 364 L C -0.359 176.547 176.870 0.060 0.000 1.106 364 L CA 0.208 54.996 54.840 -0.086 0.000 0.856 364 L CB 0.268 42.315 42.059 -0.020 0.000 1.186 364 L HN 0.210 nan 8.230 nan 0.000 0.453 365 A N 3.823 126.625 122.820 -0.029 0.000 2.599 365 A HA 0.736 5.056 4.320 0.000 0.000 0.290 365 A C 0.504 178.103 177.584 0.025 0.000 1.101 365 A CA -0.100 51.917 52.037 -0.033 0.000 0.674 365 A CB 0.432 19.098 19.000 -0.556 0.000 1.277 365 A HN 0.834 nan 8.150 nan 0.000 0.419 366 A N 0.285 123.177 122.820 0.120 0.000 1.972 366 A HA -0.106 4.214 4.320 0.000 0.000 0.219 366 A C 1.943 179.568 177.584 0.068 0.000 1.169 366 A CA 1.893 53.989 52.037 0.099 0.000 0.635 366 A CB -0.627 18.470 19.000 0.160 0.000 0.810 366 A HN 1.003 nan 8.150 nan 0.000 0.446 367 R N -0.291 120.233 120.500 0.040 0.000 2.193 367 R HA -0.054 4.286 4.340 0.000 0.000 0.229 367 R C 0.706 177.093 176.300 0.146 0.000 1.110 367 R CA 1.789 57.926 56.100 0.062 0.000 0.988 367 R CB -0.632 29.647 30.300 -0.035 0.000 0.871 367 R HN 0.579 nan 8.270 nan 0.000 0.458 368 N N -0.509 118.235 118.700 0.074 0.000 2.235 368 N HA 0.153 4.893 4.740 0.000 0.000 0.209 368 N C -0.954 174.561 175.510 0.008 0.000 1.122 368 N CA -0.509 52.589 53.050 0.080 0.000 0.845 368 N CB 0.786 39.327 38.487 0.089 0.000 1.004 368 N HN 0.105 nan 8.380 nan 0.000 0.499 369 C N 1.234 120.532 119.300 -0.003 0.000 2.355 369 C HA 0.547 5.007 4.460 0.000 0.000 0.332 369 C C -0.038 174.922 174.990 -0.050 0.000 1.255 369 C CA -0.928 58.063 59.018 -0.044 0.000 1.792 369 C CB 0.086 27.795 27.740 -0.051 0.000 2.300 369 C HN 0.275 nan 8.230 nan 0.000 0.515 370 L N 2.943 124.111 121.223 -0.092 0.000 2.354 370 L HA 0.785 5.125 4.340 0.000 0.000 0.269 370 L C -0.635 176.152 176.870 -0.138 0.000 1.005 370 L CA -0.635 54.138 54.840 -0.111 0.000 0.819 370 L CB 1.556 43.523 42.059 -0.154 0.000 1.311 370 L HN 0.320 nan 8.230 nan 0.000 0.423 371 V N 0.831 120.660 119.914 -0.142 0.000 2.513 371 V HA 0.775 4.895 4.120 0.000 0.000 0.299 371 V C 0.448 176.493 176.094 -0.082 0.000 1.035 371 V CA -0.320 61.852 62.300 -0.213 0.000 0.889 371 V CB 1.369 32.907 31.823 -0.474 0.000 0.988 371 V HN 0.929 nan 8.190 nan 0.000 0.440 372 G N 2.385 111.133 108.800 -0.087 0.000 3.119 372 G HA2 0.541 4.501 3.960 0.000 0.000 0.206 372 G HA3 0.541 4.501 3.960 0.000 0.000 0.206 372 G C -0.591 174.325 174.900 0.026 0.000 1.313 372 G CA -0.538 44.595 45.100 0.054 0.000 1.010 372 G HN 0.537 nan 8.290 nan 0.000 0.578 373 E N 0.026 120.279 120.200 0.088 0.000 2.383 373 E HA 0.097 4.447 4.350 0.000 0.000 0.264 373 E C 0.524 177.070 176.600 -0.090 0.000 1.050 373 E CA 0.061 56.483 56.400 0.036 0.000 0.896 373 E CB 0.655 30.415 29.700 0.099 0.000 0.982 373 E HN 0.562 nan 8.360 nan 0.000 0.424 374 N N 1.662 120.243 118.700 -0.198 0.000 2.727 374 N HA -0.240 4.500 4.740 0.000 0.000 0.249 374 N C -0.469 174.942 175.510 -0.164 0.000 1.048 374 N CA 1.429 54.324 53.050 -0.258 0.000 0.714 374 N CB -2.288 36.147 38.487 -0.085 0.000 0.959 374 N HN 0.763 nan 8.380 nan 0.000 0.544 375 H N -4.186 114.847 119.070 -0.061 0.000 2.861 375 H HA -0.227 4.329 4.556 0.000 0.000 0.289 375 H C 0.337 175.604 175.328 -0.102 0.000 1.176 375 H CA 0.597 56.603 56.048 -0.070 0.000 1.146 375 H CB -1.341 28.498 29.762 0.128 0.000 1.330 375 H HN 0.580 nan 8.280 nan 0.000 0.379 376 L N 1.248 122.443 121.223 -0.047 0.000 2.410 376 L HA 0.331 4.671 4.340 0.000 0.000 0.273 376 L C -0.126 176.636 176.870 -0.181 0.000 1.144 376 L CA -0.014 54.760 54.840 -0.109 0.000 0.863 376 L CB 0.793 42.816 42.059 -0.061 0.000 1.140 376 L HN 0.104 nan 8.230 nan 0.000 0.463 377 V N 5.693 125.472 119.914 -0.226 0.000 2.487 377 V HA 0.541 4.661 4.120 0.000 0.000 0.298 377 V C -0.165 175.832 176.094 -0.162 0.000 1.028 377 V CA -0.856 61.320 62.300 -0.208 0.000 0.860 377 V CB 1.560 33.241 31.823 -0.237 0.000 0.991 377 V HN 0.731 nan 8.190 nan 0.000 0.427 378 K N 3.020 123.341 120.400 -0.133 0.000 2.371 378 K HA 0.720 5.040 4.320 0.000 0.000 0.251 378 K C -1.261 175.280 176.600 -0.100 0.000 0.934 378 K CA -0.842 55.381 56.287 -0.106 0.000 0.798 378 K CB 2.828 35.272 32.500 -0.094 0.000 1.204 378 K HN 0.423 nan 8.250 nan 0.000 0.427 379 V N 1.927 121.789 119.914 -0.087 0.000 2.546 379 V HA 0.253 4.373 4.120 0.000 0.000 0.284 379 V C 0.326 176.405 176.094 -0.026 0.000 1.050 379 V CA -0.834 61.427 62.300 -0.065 0.000 0.981 379 V CB 1.220 32.992 31.823 -0.085 0.000 0.990 379 V HN 0.902 nan 8.190 nan 0.000 0.474 380 A N 2.829 125.654 122.820 0.009 0.000 2.450 380 A HA 0.308 4.628 4.320 0.000 0.000 0.255 380 A C 0.253 177.849 177.584 0.020 0.000 1.096 380 A CA -0.313 51.712 52.037 -0.019 0.000 0.778 380 A CB -0.235 18.731 19.000 -0.058 0.000 1.031 380 A HN 0.947 nan 8.150 nan 0.000 0.494 381 D N 2.103 122.440 120.400 -0.106 0.000 2.561 381 D HA 0.306 4.946 4.640 0.000 0.000 0.232 381 D C 1.308 177.460 176.300 -0.247 0.000 1.198 381 D CA 0.831 54.717 54.000 -0.191 0.000 0.826 381 D CB -0.420 40.262 40.800 -0.197 0.000 0.992 381 D HN 0.529 nan 8.370 nan 0.000 0.490 382 F N 1.191 121.006 119.950 -0.225 0.000 2.005 382 F HA 0.035 4.562 4.527 0.000 0.000 0.297 382 F C 2.075 177.744 175.800 -0.218 0.000 1.175 382 F CA 1.310 59.193 58.000 -0.196 0.000 1.192 382 F CB -0.939 37.984 39.000 -0.128 0.000 0.953 382 F HN 0.248 nan 8.300 nan 0.000 0.504 383 G N 0.868 109.523 108.800 -0.241 0.000 4.873 383 G HA2 0.496 4.456 3.960 0.000 0.000 0.314 383 G HA3 0.496 4.456 3.960 0.000 0.000 0.314 383 G C -0.261 174.501 174.900 -0.230 0.000 1.426 383 G CA -0.308 44.673 45.100 -0.199 0.000 1.136 383 G HN 0.569 nan 8.290 nan 0.000 0.589 384 L N 0.976 122.047 121.223 -0.253 0.000 2.453 384 L HA 0.259 4.599 4.340 0.000 0.000 0.272 384 L C 0.409 177.261 176.870 -0.030 0.000 1.182 384 L CA 0.151 54.879 54.840 -0.187 0.000 0.858 384 L CB 1.020 42.916 42.059 -0.272 0.000 1.120 384 L HN 0.140 nan 8.230 nan 0.000 0.474 385 S N 2.770 118.504 115.700 0.057 0.000 2.472 385 S HA 0.439 4.909 4.470 0.000 0.000 0.303 385 S C -0.261 174.442 174.600 0.173 0.000 1.099 385 S CA -0.729 57.517 58.200 0.077 0.000 1.077 385 S CB 1.730 64.919 63.200 -0.018 0.000 1.031 385 S HN 0.479 nan 8.310 nan 0.000 0.487 386 R N 2.526 123.072 120.500 0.076 0.000 2.308 386 R HA 0.357 4.697 4.340 0.000 0.000 0.305 386 R C -1.017 175.179 176.300 -0.173 0.000 1.053 386 R CA -0.472 55.505 56.100 -0.205 0.000 0.957 386 R CB 0.281 30.453 30.300 -0.213 0.000 1.022 386 R HN 0.587 nan 8.270 nan 0.000 0.461 387 L N 6.335 127.421 121.223 -0.229 0.000 2.312 387 L HA 0.096 4.436 4.340 0.000 0.000 0.287 387 L C 1.316 178.096 176.870 -0.149 0.000 1.091 387 L CA -0.489 54.265 54.840 -0.143 0.000 0.846 387 L CB 1.014 43.004 42.059 -0.116 0.000 1.219 387 L HN 0.671 nan 8.230 nan 0.000 0.439 388 M N 0.719 120.255 119.600 -0.106 0.000 2.123 388 M HA 0.024 4.504 4.480 0.000 0.000 0.263 388 M C 0.957 177.213 176.300 -0.073 0.000 1.069 388 M CA 0.986 56.232 55.300 -0.090 0.000 1.133 388 M CB -0.807 31.755 32.600 -0.063 0.000 1.356 388 M HN 0.634 nan 8.290 nan 0.000 0.415 389 T N -2.413 112.106 114.554 -0.058 0.000 2.909 389 T HA 0.671 5.021 4.350 0.000 0.000 0.299 389 T C 0.388 175.062 174.700 -0.043 0.000 1.073 389 T CA -0.195 61.877 62.100 -0.047 0.000 0.999 389 T CB 2.425 71.272 68.868 -0.035 0.000 1.098 389 T HN 0.607 nan 8.240 nan 0.000 0.477 390 G N 2.763 111.539 108.800 -0.040 0.000 2.569 390 G HA2 -0.142 3.818 3.960 0.000 0.000 0.259 390 G HA3 -0.142 3.818 3.960 0.000 0.000 0.259 390 G C -0.194 174.684 174.900 -0.036 0.000 1.263 390 G CA 0.810 45.889 45.100 -0.034 0.000 0.928 390 G HN 1.469 nan 8.290 nan 0.000 0.572 391 D N -2.055 118.328 120.400 -0.027 0.000 2.562 391 D HA 0.396 5.036 4.640 0.000 0.000 0.246 391 D C 0.773 177.070 176.300 -0.005 0.000 1.347 391 D CA 0.793 54.782 54.000 -0.019 0.000 0.800 391 D CB 0.274 41.065 40.800 -0.016 0.000 1.111 391 D HN 0.591 nan 8.370 nan 0.000 0.508 395 A N 2.194 125.110 122.820 0.161 0.000 2.366 395 A HA 0.595 4.915 4.320 0.000 0.000 0.249 395 A C 0.098 177.733 177.584 0.086 0.000 1.084 395 A CA -0.101 51.987 52.037 0.084 0.000 0.794 395 A CB -0.178 19.028 19.000 0.344 0.000 1.034 395 A HN 0.935 nan 8.150 nan 0.000 0.491 396 H N -0.145 118.998 119.070 0.123 0.000 2.913 396 H HA 0.289 4.845 4.556 0.000 0.000 0.365 396 H C 0.995 176.372 175.328 0.080 0.000 1.155 396 H CA 0.580 56.675 56.048 0.079 0.000 1.417 396 H CB 0.524 30.311 29.762 0.043 0.000 1.386 396 H HN 0.864 nan 8.280 nan 0.000 0.614 397 A N 1.764 124.704 122.820 0.200 0.000 2.524 397 A HA 0.373 4.693 4.320 0.000 0.000 0.250 397 A C 1.363 178.983 177.584 0.059 0.000 1.078 397 A CA 0.328 52.430 52.037 0.107 0.000 0.761 397 A CB -0.911 18.133 19.000 0.073 0.000 1.012 397 A HN 1.109 nan 8.150 nan 0.000 0.500 398 G N 1.018 109.833 108.800 0.025 0.000 2.160 398 G HA2 0.180 4.140 3.960 0.000 0.000 0.244 398 G HA3 0.180 4.140 3.960 0.000 0.000 0.244 398 G C 0.415 175.260 174.900 -0.091 0.000 1.022 398 G CA 0.365 45.444 45.100 -0.035 0.000 0.741 398 G HN 2.118 nan 8.290 nan 0.000 0.508 399 A N -0.668 122.081 122.820 -0.118 0.000 2.354 399 A HA 0.879 5.199 4.320 0.000 0.000 0.269 399 A C 0.530 177.680 177.584 -0.723 0.000 1.109 399 A CA 0.962 52.844 52.037 -0.258 0.000 0.800 399 A CB 0.618 19.585 19.000 -0.054 0.000 1.045 399 A HN 1.807 nan 8.150 nan 0.000 0.489 400 K N 1.584 121.639 120.400 -0.576 0.000 2.159 400 K HA 0.713 5.033 4.320 0.000 0.000 0.266 400 K C -0.940 175.346 176.600 -0.524 0.000 0.975 400 K CA -0.351 55.591 56.287 -0.576 0.000 0.865 400 K CB 0.570 32.933 32.500 -0.228 0.000 1.087 400 K HN 0.629 nan 8.250 nan 0.000 0.446 401 F N 1.765 121.772 119.950 0.096 0.000 2.561 401 F HA 0.484 5.011 4.527 -0.000 0.000 0.321 401 F C -1.773 174.109 175.800 0.137 0.000 1.065 401 F CA -2.702 55.381 58.000 0.138 0.000 0.934 401 F CB 2.335 41.469 39.000 0.225 0.000 1.215 401 F HN 0.360 nan 8.300 nan 0.000 0.471 402 P HA 0.156 nan 4.420 nan 0.000 0.263 402 P C 0.822 178.381 177.300 0.431 0.000 1.276 402 P CA 0.351 63.658 63.100 0.345 0.000 0.986 402 P CB 0.302 32.162 31.700 0.268 0.000 1.105 403 I N 2.407 123.163 120.570 0.310 0.000 2.194 403 I HA -0.303 3.867 4.170 0.000 0.000 0.246 403 I C 2.074 178.295 176.117 0.173 0.000 1.093 403 I CA 1.732 63.155 61.300 0.205 0.000 1.355 403 I CB -0.453 37.608 38.000 0.102 0.000 1.046 403 I HN 0.287 nan 8.210 nan 0.000 0.413 404 K N -0.539 119.986 120.400 0.208 0.000 2.439 404 K HA -0.103 4.217 4.320 0.000 0.000 0.197 404 K C 1.441 178.064 176.600 0.038 0.000 1.041 404 K CA 0.779 57.072 56.287 0.010 0.000 0.970 404 K CB 0.041 32.457 32.500 -0.139 0.000 0.773 404 K HN 0.475 nan 8.250 nan 0.000 0.479 405 W N 0.968 122.419 121.300 0.252 0.000 3.103 405 W HA 0.125 4.785 4.660 0.000 0.000 0.325 405 W C -0.098 176.611 176.519 0.317 0.000 1.170 405 W CA -0.144 57.394 57.345 0.322 0.000 1.712 405 W CB 0.645 30.265 29.460 0.267 0.000 1.068 405 W HN -0.212 nan 8.180 nan 0.000 0.592 406 T N 1.608 116.370 114.554 0.347 0.000 2.767 406 T HA 0.499 4.849 4.350 0.000 0.000 0.288 406 T C 0.428 174.911 174.700 -0.360 0.000 0.963 406 T CA -0.303 61.848 62.100 0.085 0.000 1.019 406 T CB 1.901 70.834 68.868 0.109 0.000 0.923 406 T HN -0.013 nan 8.240 nan 0.000 0.468 407 A N 5.492 127.942 122.820 -0.616 0.000 2.520 407 A HA 0.300 4.620 4.320 0.000 0.000 0.235 407 A C -1.103 175.940 177.584 -0.903 0.000 1.065 407 A CA -0.981 50.341 52.037 -1.193 0.000 0.764 407 A CB -0.178 18.425 19.000 -0.660 0.000 1.002 407 A HN 0.524 nan 8.150 nan 0.000 0.502 408 P HA -0.219 nan 4.420 nan 0.000 0.215 408 P C 1.416 178.470 177.300 -0.410 0.000 1.157 408 P CA 1.702 64.414 63.100 -0.646 0.000 0.874 408 P CB 0.033 30.993 31.700 -1.234 0.000 0.790 409 E N -0.179 119.722 120.200 -0.497 0.000 2.204 409 E HA -0.115 4.235 4.350 0.000 0.000 0.195 409 E C 1.564 178.004 176.600 -0.267 0.000 0.990 409 E CA 1.509 57.781 56.400 -0.214 0.000 0.821 409 E CB -1.144 28.451 29.700 -0.175 0.000 0.750 409 E HN 0.178 nan 8.360 nan 0.000 0.477 410 S N 1.127 116.509 115.700 -0.530 0.000 2.395 410 S HA 0.064 4.534 4.470 0.000 0.000 0.225 410 S C 2.159 176.446 174.600 -0.521 0.000 1.027 410 S CA 0.646 58.340 58.200 -0.844 0.000 0.965 410 S CB -0.203 62.129 63.200 -1.447 0.000 0.812 410 S HN 0.182 nan 8.310 nan 0.000 0.482 411 L N 1.061 122.082 121.223 -0.337 0.000 2.056 411 L HA -0.075 4.265 4.340 0.000 0.000 0.207 411 L C 2.729 179.437 176.870 -0.269 0.000 1.078 411 L CA 1.287 56.039 54.840 -0.145 0.000 0.749 411 L CB -0.544 41.453 42.059 -0.104 0.000 0.901 411 L HN 0.341 nan 8.230 nan 0.000 0.433 412 A N -1.279 121.268 122.820 -0.455 0.000 1.935 412 A HA -0.092 4.228 4.320 0.000 0.000 0.214 412 A C 1.472 178.609 177.584 -0.745 0.000 1.178 412 A CA 1.076 52.651 52.037 -0.769 0.000 0.640 412 A CB -0.270 18.099 19.000 -1.053 0.000 0.825 412 A HN 0.493 nan 8.150 nan 0.000 0.447 413 Y N -2.304 117.929 120.300 -0.111 0.000 2.563 413 Y HA 0.223 4.773 4.550 0.000 0.000 0.250 413 Y C 0.529 176.411 175.900 -0.031 0.000 1.126 413 Y CA -0.294 57.765 58.100 -0.068 0.000 1.231 413 Y CB 0.352 38.763 38.460 -0.082 0.000 1.288 413 Y HN 0.299 nan 8.280 nan 0.000 0.537 414 N N 0.890 119.633 118.700 0.072 0.000 2.714 414 N HA -0.214 4.526 4.740 0.000 0.000 0.250 414 N C -0.853 174.697 175.510 0.067 0.000 1.117 414 N CA 0.810 53.954 53.050 0.157 0.000 0.719 414 N CB -1.040 37.660 38.487 0.354 0.000 1.081 414 N HN 0.377 nan 8.380 nan 0.000 0.557 415 K N 0.029 120.345 120.400 -0.139 0.000 2.240 415 K HA 0.427 4.747 4.320 0.000 0.000 0.271 415 K C -0.567 175.828 176.600 -0.342 0.000 1.018 415 K CA -0.292 55.934 56.287 -0.101 0.000 0.874 415 K CB 0.691 33.157 32.500 -0.056 0.000 1.098 415 K HN -0.038 nan 8.250 nan 0.000 0.458 416 F N 0.721 120.615 119.950 -0.094 0.000 2.522 416 F HA 0.419 4.946 4.527 0.000 0.000 0.324 416 F C 0.671 176.445 175.800 -0.042 0.000 1.077 416 F CA -0.365 57.581 58.000 -0.090 0.000 0.944 416 F CB 2.068 41.005 39.000 -0.105 0.000 1.175 416 F HN 0.554 nan 8.300 nan 0.000 0.468 417 S N 1.210 117.002 115.700 0.153 0.000 2.752 417 S HA 0.425 4.895 4.470 0.000 0.000 0.284 417 S C 0.133 174.821 174.600 0.148 0.000 1.189 417 S CA -0.676 57.588 58.200 0.106 0.000 0.835 417 S CB 1.014 64.237 63.200 0.038 0.000 1.192 417 S HN 0.507 nan 8.310 nan 0.000 0.506 418 I N 1.350 121.997 120.570 0.128 0.000 2.493 418 I HA 0.026 4.196 4.170 0.000 0.000 0.254 418 I C 1.920 178.122 176.117 0.141 0.000 1.160 418 I CA 1.450 62.863 61.300 0.188 0.000 1.445 418 I CB -0.350 37.754 38.000 0.174 0.000 1.086 418 I HN 0.560 nan 8.210 nan 0.000 0.433 419 K N 0.129 120.567 120.400 0.065 0.000 2.217 419 K HA 0.012 4.332 4.320 0.000 0.000 0.202 419 K C 2.261 178.922 176.600 0.101 0.000 1.051 419 K CA 1.327 57.630 56.287 0.027 0.000 0.952 419 K CB -0.623 31.880 32.500 0.005 0.000 0.736 419 K HN 0.529 nan 8.250 nan 0.000 0.453 420 S N 0.928 116.695 115.700 0.111 0.000 2.436 420 S HA -0.080 4.390 4.470 0.000 0.000 0.228 420 S C 1.430 176.211 174.600 0.300 0.000 1.014 420 S CA 0.811 59.093 58.200 0.137 0.000 0.950 420 S CB -0.041 63.150 63.200 -0.016 0.000 0.784 420 S HN 0.091 nan 8.310 nan 0.000 0.504 421 D N 1.687 122.286 120.400 0.332 0.000 2.144 421 D HA 0.002 4.642 4.640 0.000 0.000 0.200 421 D C 2.063 178.681 176.300 0.531 0.000 0.978 421 D CA 0.749 55.022 54.000 0.456 0.000 0.833 421 D CB -0.435 40.674 40.800 0.515 0.000 0.961 421 D HN 0.311 nan 8.370 nan 0.000 0.470 422 V N 0.801 120.852 119.914 0.229 0.000 2.343 422 V HA -0.202 3.918 4.120 0.000 0.000 0.247 422 V C 2.179 178.431 176.094 0.264 0.000 1.051 422 V CA 1.256 63.523 62.300 -0.054 0.000 1.036 422 V CB -0.421 31.188 31.823 -0.358 0.000 0.654 422 V HN 0.395 nan 8.190 nan 0.000 0.451 423 W N 1.110 122.516 121.300 0.177 0.000 2.335 423 W HA -0.250 4.410 4.660 0.000 0.000 0.311 423 W C 2.476 179.247 176.519 0.420 0.000 1.213 423 W CA 2.474 60.004 57.345 0.308 0.000 1.274 423 W CB -0.514 29.083 29.460 0.228 0.000 1.148 423 W HN 0.299 nan 8.180 nan 0.000 0.498 424 A N -0.088 123.163 122.820 0.718 0.000 1.933 424 A HA -0.226 4.094 4.320 0.000 0.000 0.218 424 A C 1.903 179.811 177.584 0.540 0.000 1.175 424 A CA 1.548 53.979 52.037 0.657 0.000 0.628 424 A CB -1.538 17.800 19.000 0.564 0.000 0.814 424 A HN 0.364 nan 8.150 nan 0.000 0.444 425 F N 1.198 121.362 119.950 0.357 0.000 2.171 425 F HA -0.025 4.502 4.527 0.000 0.000 0.300 425 F C 2.272 178.167 175.800 0.159 0.000 1.090 425 F CA 1.397 59.558 58.000 0.268 0.000 1.293 425 F CB -0.593 38.638 39.000 0.385 0.000 1.013 425 F HN 0.211 nan 8.300 nan 0.000 0.486 426 G N -0.074 108.802 108.800 0.127 0.000 2.440 426 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 426 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 426 G C 1.689 176.642 174.900 0.088 0.000 1.154 426 G CA 1.282 46.229 45.100 -0.254 0.000 0.767 426 G HN 0.341 nan 8.290 nan 0.000 0.552 427 V N 0.762 120.941 119.914 0.442 0.000 2.427 427 V HA -0.099 4.021 4.120 0.000 0.000 0.248 427 V C 2.632 178.893 176.094 0.278 0.000 1.051 427 V CA 1.449 63.968 62.300 0.365 0.000 1.048 427 V CB -0.475 31.419 31.823 0.117 0.000 0.666 427 V HN 0.350 nan 8.190 nan 0.000 0.456 428 L N -0.093 121.263 121.223 0.220 0.000 2.083 428 L HA -0.129 4.211 4.340 0.000 0.000 0.209 428 L C 2.182 179.005 176.870 -0.078 0.000 1.083 428 L CA 1.794 56.699 54.840 0.108 0.000 0.752 428 L CB -0.645 41.412 42.059 -0.002 0.000 0.899 428 L HN 0.202 nan 8.230 nan 0.000 0.433 429 L N -2.059 119.013 121.223 -0.252 0.000 2.042 429 L HA -0.264 4.076 4.340 0.000 0.000 0.210 429 L C 2.419 179.277 176.870 -0.019 0.000 1.076 429 L CA 1.882 56.578 54.840 -0.240 0.000 0.749 429 L CB -0.727 41.169 42.059 -0.272 0.000 0.893 429 L HN 0.507 nan 8.230 nan 0.000 0.432 430 W N 1.225 122.495 121.300 -0.050 0.000 2.381 430 W HA -0.178 4.482 4.660 0.000 0.000 0.301 430 W C 2.459 178.973 176.519 -0.008 0.000 1.205 430 W CA 1.502 58.858 57.345 0.019 0.000 1.285 430 W CB 0.047 29.575 29.460 0.113 0.000 1.133 430 W HN 0.081 nan 8.180 nan 0.000 0.521 431 E N 0.095 120.485 120.200 0.316 0.000 2.085 431 E HA -0.269 4.081 4.350 0.000 0.000 0.194 431 E C 2.064 178.638 176.600 -0.044 0.000 0.994 431 E CA 1.902 58.419 56.400 0.195 0.000 0.801 431 E CB -0.477 29.405 29.700 0.303 0.000 0.743 431 E HN 0.385 nan 8.360 nan 0.000 0.453 432 I N 0.913 121.423 120.570 -0.100 0.000 2.202 432 I HA -0.237 3.933 4.170 0.000 0.000 0.242 432 I C 2.520 178.419 176.117 -0.363 0.000 1.091 432 I CA 0.943 62.113 61.300 -0.217 0.000 1.368 432 I CB -0.265 37.606 38.000 -0.215 0.000 1.058 432 I HN 0.063 nan 8.210 nan 0.000 0.410 433 A N 0.359 122.990 122.820 -0.314 0.000 2.019 433 A HA -0.183 4.137 4.320 0.000 0.000 0.219 433 A C 2.169 179.533 177.584 -0.368 0.000 1.164 433 A CA 2.138 53.975 52.037 -0.332 0.000 0.644 433 A CB -0.973 17.878 19.000 -0.248 0.000 0.805 433 A HN 0.539 nan 8.150 nan 0.000 0.449 434 T N -6.483 107.803 114.554 -0.447 0.000 3.105 434 T HA 0.254 4.604 4.350 0.000 0.000 0.253 434 T C 0.233 174.903 174.700 -0.050 0.000 1.047 434 T CA 0.092 61.976 62.100 -0.361 0.000 0.944 434 T CB -0.703 67.694 68.868 -0.785 0.000 1.016 434 T HN 0.496 nan 8.240 nan 0.000 0.544 435 Y N 1.273 121.482 120.300 -0.152 0.000 3.389 435 Y HA -0.112 4.438 4.550 0.000 0.000 0.213 435 Y C 1.382 177.262 175.900 -0.034 0.000 1.272 435 Y CA 0.837 58.892 58.100 -0.075 0.000 1.444 435 Y CB -2.044 36.373 38.460 -0.072 0.000 1.445 435 Y HN 0.724 nan 8.280 nan 0.000 0.583 436 G N -0.759 108.076 108.800 0.058 0.000 2.142 436 G HA2 -0.298 3.662 3.960 0.000 0.000 0.225 436 G HA3 -0.298 3.662 3.960 0.000 0.000 0.225 436 G C 0.196 175.184 174.900 0.148 0.000 1.015 436 G CA -0.064 45.108 45.100 0.119 0.000 0.716 436 G HN 0.406 nan 8.290 nan 0.000 0.508 437 M N 0.921 120.583 119.600 0.103 0.000 2.240 437 M HA 0.324 4.804 4.480 0.000 0.000 0.333 437 M C 0.939 177.494 176.300 0.426 0.000 1.110 437 M CA 0.203 55.621 55.300 0.197 0.000 1.173 437 M CB 0.705 33.355 32.600 0.083 0.000 1.458 437 M HN 0.162 nan 8.290 nan 0.000 0.458 438 S N 3.520 119.445 115.700 0.375 0.000 2.528 438 S HA 0.271 4.741 4.470 0.000 0.000 0.277 438 S C -2.128 172.601 174.600 0.216 0.000 1.297 438 S CA -1.123 57.270 58.200 0.322 0.000 1.052 438 S CB 0.093 63.434 63.200 0.235 0.000 0.917 438 S HN 0.395 nan 8.310 nan 0.000 0.492 439 P HA 0.065 nan 4.420 nan 0.000 0.272 439 P C -0.802 176.230 177.300 -0.447 0.000 1.223 439 P CA -0.151 62.482 63.100 -0.779 0.000 0.784 439 P CB -0.082 31.100 31.700 -0.863 0.000 0.923 440 Y N -2.195 117.728 120.300 -0.628 0.000 3.001 440 Y HA -0.169 4.381 4.550 0.000 0.000 0.199 440 Y C -1.725 174.092 175.900 -0.138 0.000 1.320 440 Y CA -0.364 57.555 58.100 -0.302 0.000 0.974 440 Y CB -2.725 35.595 38.460 -0.232 0.000 1.291 440 Y HN 0.372 nan 8.280 nan 0.000 0.465 441 P HA 0.207 nan 4.420 nan 0.000 0.267 441 P C 1.133 178.479 177.300 0.077 0.000 1.209 441 P CA 1.767 64.919 63.100 0.088 0.000 0.763 441 P CB 0.978 32.767 31.700 0.148 0.000 0.816 442 G N 2.782 111.621 108.800 0.066 0.000 2.179 442 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 442 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 442 G C 0.091 175.006 174.900 0.025 0.000 0.977 442 G CA -0.271 44.856 45.100 0.045 0.000 0.641 442 G HN 0.501 nan 8.290 nan 0.000 0.533 443 I N 1.581 122.168 120.570 0.029 0.000 2.315 443 I HA 0.257 4.427 4.170 0.000 0.000 0.291 443 I C 0.167 176.277 176.117 -0.012 0.000 1.006 443 I CA -0.763 60.532 61.300 -0.007 0.000 1.265 443 I CB 1.285 39.277 38.000 -0.014 0.000 1.387 443 I HN 0.057 nan 8.210 nan 0.000 0.475 444 D N 8.486 128.872 120.400 -0.025 0.000 2.390 444 D HA 0.075 4.715 4.640 0.000 0.000 0.249 444 D C -1.639 174.637 176.300 -0.040 0.000 1.144 444 D CA -1.379 52.611 54.000 -0.018 0.000 0.880 444 D CB 1.873 42.664 40.800 -0.015 0.000 1.182 444 D HN 0.237 nan 8.370 nan 0.000 0.451 445 P HA -0.189 nan 4.420 nan 0.000 0.217 445 P C 1.327 178.604 177.300 -0.039 0.000 1.148 445 P CA 1.303 64.384 63.100 -0.033 0.000 0.834 445 P CB 0.063 31.774 31.700 0.018 0.000 0.783 446 S N -1.951 113.732 115.700 -0.027 0.000 2.474 446 S HA -0.120 4.350 4.470 0.000 0.000 0.235 446 S C 1.810 176.394 174.600 -0.027 0.000 0.997 446 S CA 0.792 58.978 58.200 -0.023 0.000 0.949 446 S CB -0.691 62.497 63.200 -0.020 0.000 0.766 446 S HN 0.105 nan 8.310 nan 0.000 0.517 447 Q N 0.396 120.165 119.800 -0.051 0.000 2.319 447 Q HA 0.295 4.635 4.340 0.000 0.000 0.209 447 Q C 2.033 177.977 176.000 -0.093 0.000 0.884 447 Q CA 0.175 55.940 55.803 -0.064 0.000 0.938 447 Q CB 0.160 28.848 28.738 -0.083 0.000 1.098 447 Q HN 0.514 nan 8.270 nan 0.000 0.517 448 V N 0.440 120.277 119.914 -0.129 0.000 2.261 448 V HA -0.293 3.827 4.120 0.000 0.000 0.246 448 V C 2.010 178.041 176.094 -0.105 0.000 1.047 448 V CA 2.009 64.170 62.300 -0.231 0.000 1.015 448 V CB -0.791 30.807 31.823 -0.376 0.000 0.642 448 V HN 0.341 nan 8.190 nan 0.000 0.446 449 Y N 1.530 121.762 120.300 -0.113 0.000 2.128 449 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 449 Y C 2.648 178.556 175.900 0.013 0.000 1.154 449 Y CA 2.445 60.520 58.100 -0.041 0.000 1.149 449 Y CB -0.198 38.233 38.460 -0.048 0.000 0.976 449 Y HN 0.443 nan 8.280 nan 0.000 0.505 450 E N 0.220 120.466 120.200 0.077 0.000 2.072 450 E HA -0.187 4.163 4.350 0.000 0.000 0.191 450 E C 1.963 178.513 176.600 -0.084 0.000 0.985 450 E CA 1.821 58.222 56.400 0.002 0.000 0.801 450 E CB -0.722 29.009 29.700 0.051 0.000 0.750 450 E HN 0.602 nan 8.360 nan 0.000 0.452 451 L N 0.116 121.291 121.223 -0.079 0.000 2.017 451 L HA -0.170 4.170 4.340 0.000 0.000 0.208 451 L C 2.634 179.525 176.870 0.035 0.000 1.073 451 L CA 1.240 56.045 54.840 -0.059 0.000 0.745 451 L CB -0.456 41.515 42.059 -0.145 0.000 0.894 451 L HN 0.249 nan 8.230 nan 0.000 0.432 452 L N -0.739 120.495 121.223 0.019 0.000 2.046 452 L HA -0.213 4.127 4.340 0.000 0.000 0.208 452 L C 2.712 179.568 176.870 -0.024 0.000 1.077 452 L CA 1.119 56.027 54.840 0.113 0.000 0.747 452 L CB -0.603 41.554 42.059 0.162 0.000 0.896 452 L HN 0.331 nan 8.230 nan 0.000 0.432 453 E N 0.668 120.694 120.200 -0.289 0.000 2.153 453 E HA -0.184 4.166 4.350 0.000 0.000 0.194 453 E C 1.194 177.500 176.600 -0.490 0.000 0.988 453 E CA 0.948 56.929 56.400 -0.699 0.000 0.811 453 E CB 0.254 29.631 29.700 -0.539 0.000 0.746 453 E HN 0.284 nan 8.360 nan 0.000 0.466 454 K N 1.150 121.409 120.400 -0.236 0.000 2.520 454 K HA 0.030 4.350 4.320 0.000 0.000 0.205 454 K C -0.315 176.244 176.600 -0.067 0.000 1.035 454 K CA 0.009 56.209 56.287 -0.144 0.000 1.188 454 K CB 0.326 32.776 32.500 -0.083 0.000 0.894 454 K HN 0.055 nan 8.250 nan 0.000 0.497 455 D N -0.436 119.922 120.400 -0.070 0.000 3.090 455 D HA -0.244 4.396 4.640 0.000 0.000 0.215 455 D C -0.252 176.097 176.300 0.081 0.000 1.140 455 D CA 0.742 54.745 54.000 0.006 0.000 0.937 455 D CB -1.923 38.864 40.800 -0.022 0.000 1.108 455 D HN 0.429 nan 8.370 nan 0.000 0.420 456 Y N 1.647 121.947 120.300 -0.001 0.000 2.425 456 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 456 Y C 0.537 176.465 175.900 0.046 0.000 1.157 456 Y CA 0.253 58.367 58.100 0.023 0.000 1.372 456 Y CB 0.513 38.979 38.460 0.010 0.000 1.253 456 Y HN -0.178 nan 8.280 nan 0.000 0.536 457 R N 5.836 125.932 120.500 -0.673 0.000 2.771 457 R HA 0.350 4.690 4.340 0.000 0.000 0.274 457 R C -0.823 174.983 176.300 -0.822 0.000 0.987 457 R CA -1.233 54.528 56.100 -0.565 0.000 0.908 457 R CB 1.753 31.960 30.300 -0.154 0.000 1.213 457 R HN 0.863 nan 8.270 nan 0.000 0.468 458 M N 1.434 120.629 119.600 -0.674 0.000 2.250 458 M HA 0.010 4.490 4.480 0.000 0.000 0.337 458 M C 0.904 177.210 176.300 0.009 0.000 1.161 458 M CA 0.921 55.941 55.300 -0.466 0.000 1.088 458 M CB 0.214 32.331 32.600 -0.805 0.000 1.639 458 M HN 0.350 nan 8.290 nan 0.000 0.447 459 E N 2.229 122.445 120.200 0.026 0.000 2.392 459 E HA 0.064 4.414 4.350 0.000 0.000 0.259 459 E C -0.144 176.428 176.600 -0.046 0.000 1.108 459 E CA -0.402 56.017 56.400 0.030 0.000 0.916 459 E CB 0.729 30.439 29.700 0.017 0.000 0.989 459 E HN 0.454 nan 8.360 nan 0.000 0.432 460 R N 3.181 123.314 120.500 -0.612 0.000 2.458 460 R HA 0.074 4.414 4.340 0.000 0.000 0.303 460 R C -2.142 173.999 176.300 -0.264 0.000 1.013 460 R CA -1.141 54.446 56.100 -0.854 0.000 1.026 460 R CB 0.164 29.827 30.300 -1.062 0.000 0.948 460 R HN 0.266 nan 8.270 nan 0.000 0.417 461 P HA -0.068 nan 4.420 nan 0.000 0.269 461 P C -0.963 176.252 177.300 -0.142 0.000 1.209 461 P CA -0.037 62.958 63.100 -0.175 0.000 0.776 461 P CB 0.495 31.988 31.700 -0.346 0.000 0.876 462 E N 1.319 121.455 120.200 -0.108 0.000 2.415 462 E HA 0.174 4.524 4.350 0.000 0.000 0.260 462 E C 1.057 177.622 176.600 -0.059 0.000 1.016 462 E CA 0.856 57.213 56.400 -0.072 0.000 0.924 462 E CB -0.582 29.088 29.700 -0.049 0.000 0.961 462 E HN 0.755 nan 8.360 nan 0.000 0.459 463 G N 3.340 112.112 108.800 -0.046 0.000 2.195 463 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 463 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 463 G C 0.324 175.210 174.900 -0.024 0.000 0.984 463 G CA 0.018 45.104 45.100 -0.022 0.000 0.633 463 G HN 0.727 nan 8.290 nan 0.000 0.525 464 C N 3.442 122.711 119.300 -0.051 0.000 2.629 464 C HA 0.602 5.062 4.460 0.000 0.000 0.410 464 C C -1.127 173.854 174.990 -0.015 0.000 1.339 464 C CA -1.621 57.374 59.018 -0.037 0.000 1.810 464 C CB -0.063 27.643 27.740 -0.055 0.000 2.549 464 C HN 0.395 nan 8.230 nan 0.000 0.589 465 P HA 0.094 nan 4.420 nan 0.000 0.266 465 P C 0.504 177.821 177.300 0.029 0.000 1.195 465 P CA 0.416 63.523 63.100 0.011 0.000 0.768 465 P CB 0.520 32.227 31.700 0.012 0.000 0.838 466 E N 2.966 123.180 120.200 0.025 0.000 2.118 466 E HA -0.231 4.119 4.350 0.000 0.000 0.195 466 E C 1.269 177.895 176.600 0.043 0.000 0.992 466 E CA 1.826 58.260 56.400 0.057 0.000 0.804 466 E CB -0.316 29.404 29.700 0.034 0.000 0.741 466 E HN 0.329 nan 8.360 nan 0.000 0.458 467 K N -0.527 119.867 120.400 -0.011 0.000 2.097 467 K HA -0.087 4.233 4.320 0.000 0.000 0.206 467 K C 2.102 178.634 176.600 -0.113 0.000 1.049 467 K CA 1.358 57.603 56.287 -0.069 0.000 0.933 467 K CB -0.073 32.373 32.500 -0.090 0.000 0.717 467 K HN 0.037 nan 8.250 nan 0.000 0.442 468 V N 0.368 120.241 119.914 -0.069 0.000 2.358 468 V HA -0.243 3.877 4.120 0.000 0.000 0.246 468 V C 2.008 178.099 176.094 -0.006 0.000 1.047 468 V CA 1.537 63.805 62.300 -0.052 0.000 1.035 468 V CB -0.524 31.336 31.823 0.062 0.000 0.658 468 V HN 0.264 nan 8.190 nan 0.000 0.452 469 Y N 1.190 121.438 120.300 -0.088 0.000 2.293 469 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 469 Y C 2.445 178.264 175.900 -0.135 0.000 1.137 469 Y CA 1.639 59.681 58.100 -0.098 0.000 1.202 469 Y CB -0.150 38.283 38.460 -0.045 0.000 0.990 469 Y HN 0.374 nan 8.280 nan 0.000 0.537 470 E N -0.077 120.024 120.200 -0.164 0.000 2.110 470 E HA -0.208 4.142 4.350 0.000 0.000 0.193 470 E C 2.135 178.564 176.600 -0.285 0.000 0.988 470 E CA 1.418 57.679 56.400 -0.231 0.000 0.804 470 E CB -0.245 29.383 29.700 -0.120 0.000 0.745 470 E HN 0.481 nan 8.360 nan 0.000 0.458 471 L N 0.172 121.243 121.223 -0.253 0.000 2.093 471 L HA -0.161 4.179 4.340 0.000 0.000 0.208 471 L C 2.518 179.178 176.870 -0.350 0.000 1.085 471 L CA 0.837 55.538 54.840 -0.231 0.000 0.755 471 L CB -0.225 41.734 42.059 -0.165 0.000 0.904 471 L HN 0.217 nan 8.230 nan 0.000 0.435 472 M N -0.985 118.314 119.600 -0.501 0.000 2.080 472 M HA -0.219 4.261 4.480 0.000 0.000 0.260 472 M C 2.434 177.955 176.300 -1.297 0.000 1.068 472 M CA 1.646 56.341 55.300 -1.008 0.000 1.109 472 M CB -0.424 31.574 32.600 -1.003 0.000 1.342 472 M HN 0.155 nan 8.290 nan 0.000 0.405 473 R N 0.082 120.055 120.500 -0.878 0.000 2.115 473 R HA -0.017 4.323 4.340 0.000 0.000 0.230 473 R C 2.204 178.308 176.300 -0.326 0.000 1.111 473 R CA 1.516 57.304 56.100 -0.521 0.000 0.976 473 R CB -1.014 29.000 30.300 -0.476 0.000 0.870 473 R HN 0.426 nan 8.270 nan 0.000 0.445 474 A N 0.434 123.060 122.820 -0.325 0.000 1.898 474 A HA -0.147 4.173 4.320 0.000 0.000 0.216 474 A C 2.520 179.987 177.584 -0.195 0.000 1.181 474 A CA 1.389 53.307 52.037 -0.198 0.000 0.620 474 A CB -0.798 18.101 19.000 -0.168 0.000 0.819 474 A HN 0.385 nan 8.150 nan 0.000 0.442 475 C N -2.222 116.878 119.300 -0.334 0.000 2.419 475 C HA -0.103 4.357 4.460 0.000 0.000 0.281 475 C C 1.498 176.339 174.990 -0.248 0.000 1.336 475 C CA 0.002 58.838 59.018 -0.303 0.000 1.770 475 C CB -1.441 26.047 27.740 -0.419 0.000 1.929 475 C HN 0.806 nan 8.230 nan 0.000 0.509 476 W N 0.663 121.693 121.300 -0.449 0.000 3.194 476 W HA 0.297 4.957 4.660 -0.000 0.000 0.408 476 W C 0.523 176.918 176.519 -0.206 0.000 1.072 476 W CA -0.590 56.246 57.345 -0.848 0.000 1.953 476 W CB -1.094 27.787 29.460 -0.965 0.000 1.091 476 W HN 0.371 nan 8.180 nan 0.000 0.699 477 Q N 0.303 120.216 119.800 0.187 0.000 2.330 477 Q HA -0.120 4.220 4.340 0.000 0.000 0.279 477 Q C 1.475 177.750 176.000 0.458 0.000 1.024 477 Q CA 0.215 56.178 55.803 0.268 0.000 0.900 477 Q CB 1.002 29.831 28.738 0.152 0.000 1.221 477 Q HN 0.356 nan 8.270 nan 0.000 0.396 478 W N 3.957 125.410 121.300 0.255 0.000 2.333 478 W HA -0.186 4.474 4.660 0.000 0.000 0.316 478 W C 0.447 177.053 176.519 0.145 0.000 1.215 478 W CA 1.037 58.509 57.345 0.213 0.000 1.278 478 W CB 0.198 29.725 29.460 0.111 0.000 1.154 478 W HN 0.574 nan 8.180 nan 0.000 0.486 479 N N 1.196 120.038 118.700 0.237 0.000 2.420 479 N HA 0.057 4.797 4.740 0.000 0.000 0.262 479 N C -1.882 173.659 175.510 0.051 0.000 1.144 479 N CA -1.425 51.682 53.050 0.095 0.000 0.952 479 N CB 1.210 39.784 38.487 0.145 0.000 1.081 479 N HN -0.174 nan 8.380 nan 0.000 0.480 480 P HA -0.173 nan 4.420 nan 0.000 0.217 480 P C 1.029 178.335 177.300 0.009 0.000 1.151 480 P CA 1.527 64.625 63.100 -0.003 0.000 0.849 480 P CB 0.095 31.767 31.700 -0.048 0.000 0.787 481 S N -1.929 113.774 115.700 0.007 0.000 2.515 481 S HA -0.090 4.380 4.470 0.000 0.000 0.231 481 S C 1.426 176.032 174.600 0.010 0.000 0.987 481 S CA 0.954 59.156 58.200 0.003 0.000 0.936 481 S CB -0.891 62.311 63.200 0.003 0.000 0.766 481 S HN 0.078 nan 8.310 nan 0.000 0.528 482 D N 1.493 121.911 120.400 0.030 0.000 2.323 482 D HA 0.117 4.757 4.640 0.000 0.000 0.209 482 D C 0.594 176.902 176.300 0.013 0.000 0.973 482 D CA 0.287 54.305 54.000 0.030 0.000 0.874 482 D CB -0.022 40.815 40.800 0.061 0.000 0.930 482 D HN 0.482 nan 8.370 nan 0.000 0.521 483 R N 1.765 122.272 120.500 0.012 0.000 2.543 483 R HA 0.216 4.556 4.340 0.000 0.000 0.277 483 R C -2.121 174.138 176.300 -0.068 0.000 1.074 483 R CA -1.191 54.895 56.100 -0.022 0.000 1.076 483 R CB 0.251 30.553 30.300 0.003 0.000 0.993 483 R HN 0.039 nan 8.270 nan 0.000 0.459 484 P HA -0.018 nan 4.420 nan 0.000 0.272 484 P C -0.518 176.678 177.300 -0.174 0.000 1.240 484 P CA -0.324 62.710 63.100 -0.111 0.000 0.791 484 P CB 0.805 32.443 31.700 -0.105 0.000 0.978 485 S N 0.157 115.780 115.700 -0.128 0.000 2.614 485 S HA 0.207 4.677 4.470 0.000 0.000 0.265 485 S C 0.967 175.470 174.600 -0.161 0.000 1.303 485 S CA -0.326 57.791 58.200 -0.139 0.000 1.000 485 S CB -0.107 63.072 63.200 -0.035 0.000 0.935 485 S HN 0.216 nan 8.310 nan 0.000 0.551 486 F N 0.761 120.677 119.950 -0.057 0.000 2.365 486 F HA 0.110 4.637 4.527 0.000 0.000 0.300 486 F C 2.593 178.373 175.800 -0.033 0.000 1.090 486 F CA 0.765 58.702 58.000 -0.105 0.000 1.408 486 F CB -1.081 37.830 39.000 -0.147 0.000 1.060 486 F HN 0.786 nan 8.300 nan 0.000 0.534 487 A N -0.099 122.816 122.820 0.158 0.000 1.898 487 A HA -0.173 4.147 4.320 0.000 0.000 0.216 487 A C 2.158 179.822 177.584 0.133 0.000 1.181 487 A CA 1.646 53.766 52.037 0.137 0.000 0.620 487 A CB -0.623 18.431 19.000 0.089 0.000 0.819 487 A HN 0.390 nan 8.150 nan 0.000 0.442 488 E N -0.351 119.892 120.200 0.072 0.000 2.072 488 E HA -0.109 4.241 4.350 0.000 0.000 0.191 488 E C 1.864 178.500 176.600 0.060 0.000 0.985 488 E CA 1.088 57.514 56.400 0.043 0.000 0.801 488 E CB -0.256 29.443 29.700 -0.002 0.000 0.750 488 E HN 0.687 nan 8.360 nan 0.000 0.452 489 I N 0.506 121.124 120.570 0.079 0.000 2.179 489 I HA -0.284 3.886 4.170 0.000 0.000 0.242 489 I C 2.568 178.860 176.117 0.292 0.000 1.088 489 I CA 1.422 62.818 61.300 0.159 0.000 1.357 489 I CB -0.280 37.778 38.000 0.097 0.000 1.051 489 I HN 0.161 nan 8.210 nan 0.000 0.409 490 H N 0.682 119.849 119.070 0.162 0.000 2.352 490 H HA -0.252 4.304 4.556 0.000 0.000 0.299 490 H C 2.175 177.606 175.328 0.173 0.000 1.097 490 H CA 2.060 58.208 56.048 0.167 0.000 1.311 490 H CB -0.024 29.796 29.762 0.096 0.000 1.377 490 H HN 0.182 nan 8.280 nan 0.000 0.504 491 Q N 0.379 120.211 119.800 0.054 0.000 2.124 491 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 491 Q C 2.377 178.359 176.000 -0.029 0.000 0.977 491 Q CA 1.789 57.583 55.803 -0.015 0.000 0.850 491 Q CB -0.703 28.063 28.738 0.048 0.000 0.901 491 Q HN 0.576 nan 8.270 nan 0.000 0.429 492 A N -0.738 122.072 122.820 -0.017 0.000 1.877 492 A HA -0.130 4.190 4.320 0.000 0.000 0.216 492 A C 1.882 179.386 177.584 -0.133 0.000 1.186 492 A CA 1.457 53.433 52.037 -0.102 0.000 0.620 492 A CB -0.899 17.996 19.000 -0.175 0.000 0.822 492 A HN 0.455 nan 8.150 nan 0.000 0.443 493 F N -0.251 119.699 119.950 0.000 0.000 2.259 493 F HA -0.024 4.503 4.527 0.000 0.000 0.298 493 F C 2.323 178.146 175.800 0.037 0.000 1.088 493 F CA 1.452 59.473 58.000 0.034 0.000 1.358 493 F CB -0.219 38.822 39.000 0.068 0.000 1.040 493 F HN 0.367 nan 8.300 nan 0.000 0.505 494 E N -0.235 120.016 120.200 0.084 0.000 2.077 494 E HA -0.185 4.165 4.350 0.000 0.000 0.193 494 E C 2.002 178.677 176.600 0.124 0.000 0.989 494 E CA 1.822 58.257 56.400 0.058 0.000 0.800 494 E CB -0.037 29.554 29.700 -0.182 0.000 0.746 494 E HN 0.272 nan 8.360 nan 0.000 0.452 495 T N 0.829 115.412 114.554 0.048 0.000 2.674 495 T HA -0.170 4.180 4.350 0.000 0.000 0.265 495 T C 1.888 176.610 174.700 0.037 0.000 1.039 495 T CA 1.567 63.682 62.100 0.026 0.000 1.150 495 T CB -0.165 68.696 68.868 -0.011 0.000 0.864 495 T HN 0.201 nan 8.240 nan 0.000 0.427 496 M N 0.079 119.706 119.600 0.046 0.000 2.117 496 M HA -0.030 4.450 4.480 0.000 0.000 0.262 496 M C 2.127 178.508 176.300 0.134 0.000 1.065 496 M CA 1.617 56.951 55.300 0.057 0.000 1.114 496 M CB -0.465 32.148 32.600 0.022 0.000 1.361 496 M HN 0.239 nan 8.290 nan 0.000 0.408 497 F N 1.303 121.299 119.950 0.078 0.000 2.146 497 F HA -0.210 4.317 4.527 0.000 0.000 0.298 497 F C 2.294 178.122 175.800 0.048 0.000 1.096 497 F CA 1.719 59.774 58.000 0.093 0.000 1.275 497 F CB -0.438 38.653 39.000 0.152 0.000 1.008 497 F HN 0.122 nan 8.300 nan 0.000 0.480 498 Q N -0.088 119.616 119.800 -0.159 0.000 2.167 498 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 498 Q C 1.875 177.755 176.000 -0.201 0.000 0.970 498 Q CA 1.756 57.402 55.803 -0.261 0.000 0.855 498 Q CB -0.222 28.473 28.738 -0.071 0.000 0.911 498 Q HN 0.571 nan 8.270 nan 0.000 0.438 499 E N 0.136 120.269 120.200 -0.112 0.000 2.481 499 E HA 0.026 4.376 4.350 0.000 0.000 0.195 499 E C 0.174 176.723 176.600 -0.086 0.000 1.047 499 E CA -0.227 56.124 56.400 -0.081 0.000 0.867 499 E CB 0.429 30.103 29.700 -0.044 0.000 0.858 499 E HN -0.022 nan 8.360 nan 0.000 0.513 500 S N 0.962 116.594 115.700 -0.113 0.000 2.565 500 S HA 0.167 4.637 4.470 0.000 0.000 0.274 500 S C 0.231 174.772 174.600 -0.098 0.000 1.309 500 S CA -0.731 57.424 58.200 -0.075 0.000 1.043 500 S CB 0.869 64.058 63.200 -0.019 0.000 0.939 500 S HN 0.206 nan 8.310 nan 0.000 0.504 501 S N 3.841 119.510 115.700 -0.053 0.000 2.614 501 S HA 0.291 4.761 4.470 0.000 0.000 0.265 501 S C 1.035 175.615 174.600 -0.033 0.000 1.303 501 S CA -0.483 57.689 58.200 -0.047 0.000 1.000 501 S CB 0.327 63.511 63.200 -0.027 0.000 0.935 501 S HN 0.866 nan 8.310 nan 0.000 0.551 502 I N -1.229 119.324 120.570 -0.028 0.000 3.855 502 I HA 0.296 4.466 4.170 0.000 0.000 0.327 502 I C 0.646 176.769 176.117 0.010 0.000 1.359 502 I CA -0.528 60.768 61.300 -0.007 0.000 1.142 502 I CB -0.214 37.777 38.000 -0.015 0.000 1.041 502 I HN 0.495 nan 8.210 nan 0.000 0.403 503 S N 2.753 118.458 115.700 0.007 0.000 2.546 503 S HA -0.064 4.406 4.470 0.000 0.000 0.290 503 S C 1.164 175.778 174.600 0.022 0.000 1.290 503 S CA 0.318 58.525 58.200 0.011 0.000 1.069 503 S CB 0.314 63.518 63.200 0.007 0.000 0.846 503 S HN 0.685 nan 8.310 nan 0.000 0.495 504 D N 2.330 122.743 120.400 0.021 0.000 2.355 504 D HA 0.173 4.813 4.640 0.000 0.000 0.218 504 D C 0.731 177.042 176.300 0.019 0.000 1.004 504 D CA 1.034 55.049 54.000 0.025 0.000 0.880 504 D CB -0.265 40.549 40.800 0.023 0.000 0.911 504 D HN 0.639 nan 8.370 nan 0.000 0.528 505 E N 0.000 120.208 120.200 0.014 0.000 2.725 505 E HA 0.000 4.350 4.350 0.000 0.000 0.291 505 E CA 0.000 56.405 56.400 0.008 0.000 0.976 505 E CB 0.000 29.701 29.700 0.001 0.000 0.812 505 E HN 0.000 nan 8.360 nan 0.000 0.440