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 3hf9_1_l DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.726 174.700 0.043 0.000 1.109 302 T CA 0.000 62.127 62.100 0.044 0.000 1.349 302 T CB 0.000 68.904 68.868 0.060 0.000 0.612 303 I N 2.229 122.827 120.570 0.047 0.000 2.603 303 I HA 0.792 4.962 4.170 0.000 0.000 0.300 303 I C -0.253 175.904 176.117 0.067 0.000 1.017 303 I CA -1.045 60.287 61.300 0.054 0.000 1.098 303 I CB 1.796 39.828 38.000 0.053 0.000 1.279 303 I HN 0.425 nan 8.210 nan 0.000 0.437 304 V N 3.441 123.399 119.914 0.075 0.000 2.925 304 V HA 0.902 5.022 4.120 0.000 0.000 0.311 304 V C -0.629 175.525 176.094 0.100 0.000 1.104 304 V CA -0.469 61.882 62.300 0.086 0.000 0.954 304 V CB 2.289 34.160 31.823 0.079 0.000 1.022 304 V HN 0.975 nan 8.190 nan 0.000 0.427 305 A N 4.781 127.669 122.820 0.114 0.000 2.520 305 A HA 0.965 5.285 4.320 0.000 0.000 0.298 305 A C -1.658 176.013 177.584 0.146 0.000 1.051 305 A CA -0.472 51.643 52.037 0.129 0.000 0.690 305 A CB 1.775 20.849 19.000 0.124 0.000 1.281 305 A HN 1.509 nan 8.150 nan 0.000 0.402 306 L N -1.253 120.074 121.223 0.174 0.000 2.465 306 L HA 0.773 5.113 4.340 0.000 0.000 0.257 306 L C -0.802 176.215 176.870 0.244 0.000 0.988 306 L CA -0.811 54.152 54.840 0.205 0.000 0.827 306 L CB 1.562 43.767 42.059 0.243 0.000 1.397 306 L HN 0.501 nan 8.230 nan 0.000 0.410 307 K N 1.704 122.248 120.400 0.240 0.000 2.205 307 K HA 0.569 4.889 4.320 0.000 0.000 0.279 307 K C -1.288 175.499 176.600 0.312 0.000 1.027 307 K CA -0.409 55.986 56.287 0.181 0.000 0.932 307 K CB 1.017 33.584 32.500 0.111 0.000 1.032 307 K HN 0.706 nan 8.250 nan 0.000 0.466 308 Y N -0.073 120.332 120.300 0.175 0.000 2.659 308 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 308 Y C -2.842 173.114 175.900 0.092 0.000 1.064 308 Y CA -3.787 54.385 58.100 0.120 0.000 1.141 308 Y CB 0.161 38.677 38.460 0.094 0.000 1.316 308 Y HN 0.371 nan 8.280 nan 0.000 0.509 309 P HA 0.249 nan 4.420 nan 0.000 0.269 309 P C 0.541 177.908 177.300 0.112 0.000 1.263 309 P CA 1.514 64.683 63.100 0.114 0.000 0.813 309 P CB 0.572 32.352 31.700 0.133 0.000 0.868 310 G N 2.111 110.892 108.800 -0.031 0.000 2.184 310 G HA2 0.048 4.008 3.960 0.000 0.000 0.206 310 G HA3 0.048 4.008 3.960 0.000 0.000 0.206 310 G C 0.274 175.149 174.900 -0.041 0.000 0.995 310 G CA -0.287 44.848 45.100 0.058 0.000 0.651 310 G HN 0.920 nan 8.290 nan 0.000 0.511 311 G N -1.872 106.558 108.800 -0.617 0.000 2.490 311 G HA2 0.789 4.749 3.960 0.000 0.000 0.308 311 G HA3 0.789 4.749 3.960 0.000 0.000 0.308 311 G C -0.954 173.562 174.900 -0.640 0.000 1.286 311 G CA 0.621 45.382 45.100 -0.566 0.000 0.825 311 G HN 1.669 nan 8.290 nan 0.000 0.479 312 V N -2.629 117.177 119.914 -0.180 0.000 3.040 312 V HA 0.909 5.029 4.120 0.000 0.000 0.312 312 V C -0.679 175.581 176.094 0.276 0.000 1.115 312 V CA -1.075 61.261 62.300 0.059 0.000 0.998 312 V CB 1.230 33.116 31.823 0.105 0.000 1.042 312 V HN 1.522 nan 8.190 nan 0.000 0.433 313 V N 4.070 124.167 119.914 0.304 0.000 2.823 313 V HA 0.841 4.961 4.120 0.000 0.000 0.312 313 V C -0.692 175.512 176.094 0.184 0.000 1.072 313 V CA -0.578 61.875 62.300 0.254 0.000 0.937 313 V CB 1.886 33.857 31.823 0.246 0.000 1.013 313 V HN 1.230 nan 8.190 nan 0.000 0.430 314 M N 6.259 125.946 119.600 0.146 0.000 2.386 314 M HA 0.904 5.384 4.480 0.000 0.000 0.293 314 M C -1.302 175.055 176.300 0.094 0.000 1.120 314 M CA -0.346 55.027 55.300 0.122 0.000 0.909 314 M CB 1.999 34.674 32.600 0.125 0.000 1.661 314 M HN 1.001 nan 8.290 nan 0.000 0.452 315 A N 2.544 125.413 122.820 0.082 0.000 2.539 315 A HA 0.985 5.305 4.320 0.000 0.000 0.296 315 A C -0.943 176.673 177.584 0.054 0.000 1.073 315 A CA -0.359 51.716 52.037 0.063 0.000 0.700 315 A CB 1.989 21.031 19.000 0.070 0.000 1.296 315 A HN 1.078 nan 8.150 nan 0.000 0.405 316 G N 0.903 109.725 108.800 0.038 0.000 2.746 316 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 316 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 316 G C -1.030 173.885 174.900 0.025 0.000 1.426 316 G CA -0.209 44.909 45.100 0.030 0.000 0.989 316 G HN 0.946 nan 8.290 nan 0.000 0.520 317 D N 0.279 120.694 120.400 0.026 0.000 2.372 317 D HA 0.152 4.792 4.640 0.000 0.000 0.243 317 D C 0.305 176.608 176.300 0.006 0.000 1.297 317 D CA -0.407 53.603 54.000 0.018 0.000 0.958 317 D CB 1.272 42.079 40.800 0.010 0.000 1.114 317 D HN 0.255 nan 8.370 nan 0.000 0.496 318 R N -0.786 119.713 120.500 -0.003 0.000 2.476 318 R HA 0.140 4.480 4.340 0.000 0.000 0.276 318 R C 0.682 176.976 176.300 -0.010 0.000 0.941 318 R CA -0.470 55.626 56.100 -0.007 0.000 1.088 318 R CB -0.144 30.150 30.300 -0.009 0.000 1.216 318 R HN 0.459 nan 8.270 nan 0.000 0.533 319 R N 1.687 122.179 120.500 -0.014 0.000 2.615 319 R HA 0.225 4.565 4.340 0.000 0.000 0.270 319 R C -0.455 175.843 176.300 -0.004 0.000 1.081 319 R CA 0.172 56.263 56.100 -0.015 0.000 1.154 319 R CB 0.743 31.029 30.300 -0.023 0.000 1.063 319 R HN 0.082 nan 8.270 nan 0.000 0.519 320 S N 0.425 116.123 115.700 -0.004 0.000 2.543 320 S HA 0.467 4.937 4.470 0.000 0.000 0.271 320 S C -1.066 173.533 174.600 -0.002 0.000 1.148 320 S CA -0.704 57.496 58.200 0.001 0.000 0.914 320 S CB 1.576 64.781 63.200 0.008 0.000 1.096 320 S HN 0.747 nan 8.310 nan 0.000 0.471 321 T N -0.151 114.402 114.554 -0.001 0.000 2.932 321 T HA 0.671 5.021 4.350 0.000 0.000 0.289 321 T C -0.651 174.048 174.700 -0.001 0.000 1.039 321 T CA -0.700 61.398 62.100 -0.003 0.000 1.024 321 T CB 1.769 70.634 68.868 -0.005 0.000 1.090 321 T HN 0.726 nan 8.240 nan 0.000 0.496 322 Q N 0.774 120.573 119.800 -0.002 0.000 2.607 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.247 322 Q C 0.841 176.840 176.000 -0.002 0.000 1.033 322 Q CA 0.525 56.328 55.803 -0.001 0.000 0.769 322 Q CB -0.194 28.544 28.738 -0.000 0.000 1.169 322 Q HN 1.296 nan 8.270 nan 0.000 0.508 323 G N 2.824 111.623 108.800 -0.002 0.000 2.559 323 G HA2 -0.383 3.577 3.960 0.000 0.000 0.282 323 G HA3 -0.383 3.577 3.960 0.000 0.000 0.282 323 G C 0.612 175.510 174.900 -0.004 0.000 1.177 323 G CA 0.292 45.391 45.100 -0.002 0.000 0.960 323 G HN 0.551 nan 8.290 nan 0.000 0.540 324 N N 0.521 119.218 118.700 -0.005 0.000 2.395 324 N HA 0.186 4.926 4.740 0.000 0.000 0.175 324 N C 1.349 176.853 175.510 -0.009 0.000 1.029 324 N CA 0.531 53.577 53.050 -0.007 0.000 0.897 324 N CB -0.117 38.365 38.487 -0.007 0.000 0.991 324 N HN 0.561 nan 8.380 nan 0.000 0.441 325 M N 0.947 120.543 119.600 -0.007 0.000 2.239 325 M HA 0.118 4.598 4.480 0.000 0.000 0.348 325 M C 0.053 176.347 176.300 -0.009 0.000 1.239 325 M CA 0.308 55.603 55.300 -0.008 0.000 1.114 325 M CB 1.042 33.639 32.600 -0.006 0.000 1.641 325 M HN -0.103 nan 8.290 nan 0.000 0.453 326 I N 2.536 123.100 120.570 -0.011 0.000 2.379 326 I HA 0.022 4.192 4.170 0.000 0.000 0.290 326 I C 0.926 177.038 176.117 -0.008 0.000 1.063 326 I CA 0.078 61.371 61.300 -0.012 0.000 1.351 326 I CB 0.838 38.827 38.000 -0.018 0.000 1.410 326 I HN 0.848 nan 8.210 nan 0.000 0.505 327 S N 3.535 119.232 115.700 -0.005 0.000 2.523 327 S HA 0.348 4.818 4.470 0.000 0.000 0.217 327 S C 0.555 175.155 174.600 0.001 0.000 0.996 327 S CA -0.121 58.078 58.200 -0.001 0.000 0.921 327 S CB 0.635 63.836 63.200 0.001 0.000 0.829 327 S HN 0.707 nan 8.310 nan 0.000 0.495 328 G N 0.366 109.165 108.800 -0.002 0.000 2.759 328 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 328 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 328 G C -0.297 174.599 174.900 -0.007 0.000 1.434 328 G CA -0.940 44.160 45.100 0.000 0.000 0.980 328 G HN 0.090 nan 8.290 nan 0.000 0.531 329 R N 0.271 120.767 120.500 -0.008 0.000 2.446 329 R HA 0.154 4.494 4.340 0.000 0.000 0.254 329 R C 0.212 176.504 176.300 -0.014 0.000 0.918 329 R CA 0.317 56.406 56.100 -0.019 0.000 1.069 329 R CB 1.066 31.350 30.300 -0.026 0.000 1.194 329 R HN 0.649 nan 8.270 nan 0.000 0.534 330 D N 0.289 120.689 120.400 0.000 0.000 2.469 330 D HA 0.038 4.678 4.640 0.000 0.000 0.213 330 D C 0.391 176.701 176.300 0.016 0.000 1.135 330 D CA -0.128 53.878 54.000 0.010 0.000 0.834 330 D CB 0.374 41.184 40.800 0.017 0.000 1.009 330 D HN -0.204 nan 8.370 nan 0.000 0.507 331 V N 2.177 122.099 119.914 0.014 0.000 2.493 331 V HA -0.002 4.118 4.120 0.000 0.000 0.292 331 V C 0.867 176.963 176.094 0.003 0.000 1.016 331 V CA 0.155 62.469 62.300 0.023 0.000 1.097 331 V CB 0.123 31.960 31.823 0.023 0.000 0.947 331 V HN 0.033 nan 8.190 nan 0.000 0.479 332 R N 4.729 125.229 120.500 -0.001 0.000 2.234 332 R HA 0.318 4.658 4.340 0.000 0.000 0.324 332 R C 0.426 176.639 176.300 -0.145 0.000 1.054 332 R CA -0.365 55.657 56.100 -0.129 0.000 0.912 332 R CB 1.189 31.344 30.300 -0.242 0.000 1.030 332 R HN 0.631 nan 8.270 nan 0.000 0.455 333 K N 0.918 121.222 120.400 -0.160 0.000 2.391 333 K HA 0.161 4.481 4.320 0.000 0.000 0.197 333 K C -0.014 176.533 176.600 -0.088 0.000 1.087 333 K CA 0.213 56.468 56.287 -0.053 0.000 1.012 333 K CB 1.136 33.636 32.500 -0.001 0.000 0.925 333 K HN 0.207 nan 8.250 nan 0.000 0.547 334 V N 1.824 121.589 119.914 -0.249 0.000 2.417 334 V HA 0.352 4.472 4.120 0.000 0.000 0.291 334 V C -1.116 174.784 176.094 -0.324 0.000 1.024 334 V CA -0.692 61.522 62.300 -0.143 0.000 0.861 334 V CB 0.801 32.594 31.823 -0.051 0.000 0.985 334 V HN 0.055 nan 8.190 nan 0.000 0.436 335 Y N 3.416 123.775 120.300 0.097 0.000 2.545 335 Y HA 0.582 5.133 4.550 0.000 0.000 0.348 335 Y C 0.181 176.141 175.900 0.101 0.000 1.002 335 Y CA -0.908 57.247 58.100 0.091 0.000 1.039 335 Y CB 1.956 40.471 38.460 0.092 0.000 1.271 335 Y HN 0.414 nan 8.280 nan 0.000 0.467 336 I N 1.895 122.620 120.570 0.258 0.000 2.474 336 I HA 0.106 4.276 4.170 0.000 0.000 0.287 336 I C 0.742 176.958 176.117 0.165 0.000 1.048 336 I CA 0.168 61.573 61.300 0.175 0.000 1.383 336 I CB 1.452 39.518 38.000 0.110 0.000 1.412 336 I HN 0.868 nan 8.210 nan 0.000 0.531 337 T N -0.305 114.344 114.554 0.158 0.000 3.000 337 T HA 0.150 4.500 4.350 0.000 0.000 0.248 337 T C 0.089 174.809 174.700 0.032 0.000 1.034 337 T CA -0.090 62.082 62.100 0.121 0.000 1.060 337 T CB 0.161 69.181 68.868 0.254 0.000 0.983 337 T HN 0.756 nan 8.240 nan 0.000 0.482 338 D N -0.291 120.142 120.400 0.054 0.000 2.851 338 D HA 0.140 4.780 4.640 0.000 0.000 0.339 338 D C -0.495 175.812 176.300 0.012 0.000 1.347 338 D CA -0.507 53.507 54.000 0.022 0.000 0.888 338 D CB 0.154 40.959 40.800 0.008 0.000 1.431 338 D HN -0.217 nan 8.370 nan 0.000 0.509 339 D N -1.075 119.307 120.400 -0.029 0.000 2.221 339 D HA -0.116 4.524 4.640 0.000 0.000 0.204 339 D C 0.326 176.351 176.300 -0.457 0.000 0.982 339 D CA 1.473 55.333 54.000 -0.234 0.000 0.857 339 D CB 0.056 40.705 40.800 -0.252 0.000 0.934 339 D HN 0.380 nan 8.370 nan 0.000 0.475 340 Y N -0.787 119.576 120.300 0.106 0.000 2.719 340 Y HA 0.162 4.712 4.550 0.000 0.000 0.251 340 Y C 0.382 176.409 175.900 0.210 0.000 1.159 340 Y CA -0.437 57.755 58.100 0.152 0.000 1.166 340 Y CB 0.888 39.460 38.460 0.186 0.000 1.219 340 Y HN -0.197 nan 8.280 nan 0.000 0.551 341 T N -1.709 113.013 114.554 0.280 0.000 2.900 341 T HA 0.916 5.266 4.350 0.000 0.000 0.303 341 T C -0.880 173.962 174.700 0.238 0.000 1.142 341 T CA -0.781 61.500 62.100 0.301 0.000 1.007 341 T CB 2.183 71.256 68.868 0.342 0.000 1.156 341 T HN 0.090 nan 8.240 nan 0.000 0.490 342 A N 1.436 124.405 122.820 0.248 0.000 2.515 342 A HA 0.916 5.236 4.320 0.000 0.000 0.298 342 A C -0.052 177.673 177.584 0.235 0.000 1.059 342 A CA -0.656 51.516 52.037 0.226 0.000 0.698 342 A CB 1.643 20.751 19.000 0.179 0.000 1.289 342 A HN 1.628 nan 8.150 nan 0.000 0.404 343 T N -0.725 113.978 114.554 0.247 0.000 2.829 343 T HA 0.762 5.112 4.350 0.000 0.000 0.280 343 T C 0.071 174.895 174.700 0.206 0.000 0.999 343 T CA -0.013 62.224 62.100 0.228 0.000 0.983 343 T CB 1.614 70.644 68.868 0.271 0.000 0.968 343 T HN 1.622 nan 8.240 nan 0.000 0.446 344 G N 1.926 110.814 108.800 0.148 0.000 2.452 344 G HA2 0.674 4.634 3.960 0.000 0.000 0.324 344 G HA3 0.674 4.634 3.960 0.000 0.000 0.324 344 G C -1.361 173.575 174.900 0.060 0.000 1.214 344 G CA -0.892 44.272 45.100 0.106 0.000 0.947 344 G HN 0.747 nan 8.290 nan 0.000 0.478 345 I N 0.884 121.477 120.570 0.038 0.000 2.498 345 I HA 0.462 4.632 4.170 0.000 0.000 0.290 345 I C 0.586 176.697 176.117 -0.009 0.000 1.032 345 I CA -0.793 60.484 61.300 -0.037 0.000 1.073 345 I CB 2.367 40.308 38.000 -0.099 0.000 1.251 345 I HN 0.571 nan 8.210 nan 0.000 0.426 346 A N 4.800 127.609 122.820 -0.019 0.000 3.077 346 A HA 0.724 5.044 4.320 0.000 0.000 0.255 346 A C 0.565 178.144 177.584 -0.009 0.000 1.728 346 A CA 0.327 52.362 52.037 -0.003 0.000 1.383 346 A CB -1.200 17.802 19.000 0.003 0.000 1.097 346 A HN 0.872 nan 8.150 nan 0.000 0.634 347 G N -0.580 108.217 108.800 -0.004 0.000 3.166 347 G HA2 0.567 4.527 3.960 0.000 0.000 0.267 347 G HA3 0.567 4.527 3.960 0.000 0.000 0.267 347 G C 0.197 175.105 174.900 0.015 0.000 1.256 347 G CA 0.245 45.343 45.100 -0.004 0.000 0.859 347 G HN 0.697 nan 8.290 nan 0.000 0.590 348 T N -1.723 112.840 114.554 0.016 0.000 2.795 348 T HA 0.410 4.760 4.350 0.000 0.000 0.314 348 T C 1.854 176.585 174.700 0.051 0.000 1.069 348 T CA 0.969 63.085 62.100 0.027 0.000 1.071 348 T CB 1.034 69.914 68.868 0.021 0.000 0.988 348 T HN 1.336 nan 8.240 nan 0.000 0.543 349 A N 2.284 125.138 122.820 0.056 0.000 1.873 349 A HA 0.073 4.393 4.320 0.000 0.000 0.218 349 A C 2.762 180.407 177.584 0.102 0.000 1.193 349 A CA 2.383 54.473 52.037 0.088 0.000 0.629 349 A CB -1.663 17.382 19.000 0.075 0.000 0.826 349 A HN 1.391 nan 8.150 nan 0.000 0.447 350 A N -0.762 122.098 122.820 0.066 0.000 1.877 350 A HA -0.015 4.305 4.320 0.000 0.000 0.216 350 A C 2.253 179.872 177.584 0.058 0.000 1.186 350 A CA 1.897 53.965 52.037 0.052 0.000 0.620 350 A CB -1.028 17.992 19.000 0.033 0.000 0.822 350 A HN 0.454 nan 8.150 nan 0.000 0.443 351 V N -0.103 119.844 119.914 0.055 0.000 2.343 351 V HA -0.265 3.855 4.120 0.000 0.000 0.247 351 V C 3.056 179.210 176.094 0.099 0.000 1.051 351 V CA 1.985 64.319 62.300 0.057 0.000 1.036 351 V CB -1.298 30.535 31.823 0.016 0.000 0.654 351 V HN 0.626 nan 8.190 nan 0.000 0.451 352 A N 0.139 123.033 122.820 0.123 0.000 1.902 352 A HA -0.147 4.173 4.320 0.000 0.000 0.217 352 A C 2.332 180.063 177.584 0.244 0.000 1.181 352 A CA 2.288 54.451 52.037 0.210 0.000 0.623 352 A CB -0.625 18.526 19.000 0.251 0.000 0.818 352 A HN 0.418 nan 8.150 nan 0.000 0.443 353 V N -0.557 119.423 119.914 0.111 0.000 2.255 353 V HA -0.158 3.962 4.120 0.000 0.000 0.243 353 V C 2.301 178.330 176.094 -0.109 0.000 1.038 353 V CA 1.700 63.864 62.300 -0.228 0.000 1.008 353 V CB -1.134 30.567 31.823 -0.204 0.000 0.645 353 V HN 0.421 nan 8.190 nan 0.000 0.449 354 E N -0.157 120.037 120.200 -0.010 0.000 2.219 354 E HA -0.217 4.133 4.350 0.000 0.000 0.198 354 E C 1.875 178.503 176.600 0.046 0.000 0.998 354 E CA 1.579 57.982 56.400 0.005 0.000 0.818 354 E CB -0.361 29.356 29.700 0.029 0.000 0.741 354 E HN 0.714 nan 8.360 nan 0.000 0.477 355 F N 0.865 120.790 119.950 -0.042 0.000 2.118 355 F HA -0.044 4.483 4.527 0.000 0.000 0.293 355 F C 2.312 178.113 175.800 0.002 0.000 1.102 355 F CA 1.316 59.300 58.000 -0.028 0.000 1.247 355 F CB -0.249 38.728 39.000 -0.038 0.000 1.017 355 F HN -0.012 nan 8.300 nan 0.000 0.475 356 A N 0.753 123.651 122.820 0.130 0.000 1.883 356 A HA -0.261 4.059 4.320 0.000 0.000 0.217 356 A C 2.279 179.833 177.584 -0.050 0.000 1.186 356 A CA 2.000 54.075 52.037 0.063 0.000 0.624 356 A CB -1.020 18.052 19.000 0.121 0.000 0.822 356 A HN 0.491 nan 8.150 nan 0.000 0.444 357 R N -0.985 119.446 120.500 -0.114 0.000 2.094 357 R HA -0.197 4.143 4.340 0.000 0.000 0.239 357 R C 2.061 178.297 176.300 -0.106 0.000 1.137 357 R CA 1.972 58.003 56.100 -0.114 0.000 0.943 357 R CB -0.505 29.724 30.300 -0.118 0.000 0.850 357 R HN 0.430 nan 8.270 nan 0.000 0.433 358 L N -0.038 121.107 121.223 -0.130 0.000 2.012 358 L HA -0.207 4.133 4.340 0.000 0.000 0.210 358 L C 2.038 178.820 176.870 -0.147 0.000 1.073 358 L CA 1.843 56.595 54.840 -0.147 0.000 0.748 358 L CB -1.062 40.891 42.059 -0.177 0.000 0.891 358 L HN 0.275 nan 8.230 nan 0.000 0.431 359 Y N 0.275 120.354 120.300 -0.368 0.000 2.145 359 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 359 Y C 2.421 178.220 175.900 -0.169 0.000 1.145 359 Y CA 1.702 59.607 58.100 -0.325 0.000 1.148 359 Y CB -0.830 37.382 38.460 -0.413 0.000 0.981 359 Y HN 0.259 nan 8.280 nan 0.000 0.507 360 A N -0.711 122.013 122.820 -0.159 0.000 1.908 360 A HA -0.170 4.150 4.320 0.000 0.000 0.218 360 A C 2.440 179.924 177.584 -0.166 0.000 1.181 360 A CA 2.082 54.010 52.037 -0.183 0.000 0.627 360 A CB -1.375 17.582 19.000 -0.072 0.000 0.818 360 A HN 0.328 nan 8.150 nan 0.000 0.445 361 V N 0.090 119.930 119.914 -0.124 0.000 2.255 361 V HA -0.289 3.831 4.120 0.000 0.000 0.247 361 V C 2.542 178.591 176.094 -0.074 0.000 1.051 361 V CA 2.328 64.577 62.300 -0.085 0.000 1.018 361 V CB -0.755 31.015 31.823 -0.088 0.000 0.641 361 V HN 0.604 nan 8.190 nan 0.000 0.445 362 E N -0.166 119.955 120.200 -0.131 0.000 2.033 362 E HA -0.238 4.112 4.350 0.000 0.000 0.199 362 E C 2.277 178.836 176.600 -0.068 0.000 1.011 362 E CA 1.774 58.115 56.400 -0.097 0.000 0.815 362 E CB -0.292 29.332 29.700 -0.126 0.000 0.755 362 E HN 0.503 nan 8.360 nan 0.000 0.451 363 L N 0.489 121.561 121.223 -0.252 0.000 1.997 363 L HA -0.283 4.057 4.340 0.000 0.000 0.216 363 L C 2.720 179.575 176.870 -0.026 0.000 1.074 363 L CA 1.843 56.556 54.840 -0.211 0.000 0.763 363 L CB -0.631 41.200 42.059 -0.379 0.000 0.890 363 L HN 0.234 nan 8.230 nan 0.000 0.434 364 E N -0.634 119.549 120.200 -0.029 0.000 2.017 364 E HA -0.298 4.052 4.350 0.000 0.000 0.193 364 E C 2.263 178.902 176.600 0.066 0.000 0.997 364 E CA 1.384 57.795 56.400 0.019 0.000 0.804 364 E CB -0.213 29.489 29.700 0.003 0.000 0.757 364 E HN 0.420 nan 8.360 nan 0.000 0.448 365 H N -0.736 118.323 119.070 -0.020 0.000 2.297 365 H HA -0.281 4.275 4.556 0.000 0.000 0.289 365 H C 2.129 177.465 175.328 0.014 0.000 1.105 365 H CA 2.355 58.397 56.048 -0.010 0.000 1.219 365 H CB -0.491 29.262 29.762 -0.014 0.000 1.351 365 H HN 0.409 nan 8.280 nan 0.000 0.481 366 Y N 1.353 121.644 120.300 -0.015 0.000 2.165 366 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 366 Y C 2.860 178.704 175.900 -0.094 0.000 1.155 366 Y CA 2.181 60.238 58.100 -0.071 0.000 1.164 366 Y CB -0.386 38.055 38.460 -0.032 0.000 0.978 366 Y HN 0.357 nan 8.280 nan 0.000 0.513 367 E N 0.241 120.499 120.200 0.096 0.000 2.085 367 E HA -0.246 4.104 4.350 0.000 0.000 0.194 367 E C 2.055 178.587 176.600 -0.113 0.000 0.994 367 E CA 1.536 57.948 56.400 0.019 0.000 0.801 367 E CB -0.086 29.660 29.700 0.076 0.000 0.743 367 E HN 0.512 nan 8.360 nan 0.000 0.453 368 K N 0.064 120.390 120.400 -0.124 0.000 2.097 368 K HA -0.092 4.228 4.320 0.000 0.000 0.205 368 K C 2.254 178.731 176.600 -0.204 0.000 1.050 368 K CA 0.896 57.099 56.287 -0.139 0.000 0.938 368 K CB -0.017 32.411 32.500 -0.121 0.000 0.718 368 K HN 0.237 nan 8.250 nan 0.000 0.442 369 L N 0.669 121.705 121.223 -0.311 0.000 2.109 369 L HA -0.112 4.228 4.340 0.000 0.000 0.207 369 L C 1.640 178.326 176.870 -0.307 0.000 1.086 369 L CA 0.987 55.632 54.840 -0.325 0.000 0.760 369 L CB 0.014 41.825 42.059 -0.412 0.000 0.910 369 L HN 0.124 nan 8.230 nan 0.000 0.437 370 E N -0.956 119.000 120.200 -0.406 0.000 2.526 370 E HA 0.159 4.509 4.350 0.000 0.000 0.208 370 E C 1.458 177.934 176.600 -0.207 0.000 0.997 370 E CA 0.720 56.895 56.400 -0.375 0.000 0.961 370 E CB 1.126 30.409 29.700 -0.696 0.000 1.030 370 E HN 0.388 nan 8.360 nan 0.000 0.483 371 G N 1.307 110.014 108.800 -0.156 0.000 2.347 371 G HA2 -0.324 3.636 3.960 0.000 0.000 0.247 371 G HA3 -0.324 3.636 3.960 0.000 0.000 0.247 371 G C 0.593 175.482 174.900 -0.018 0.000 1.037 371 G CA 0.686 45.744 45.100 -0.071 0.000 0.622 371 G HN 0.333 nan 8.290 nan 0.000 0.521 372 V N -2.871 117.044 119.914 0.001 0.000 3.074 372 V HA 0.919 5.039 4.120 0.000 0.000 0.314 372 V C -2.669 173.536 176.094 0.185 0.000 1.117 372 V CA -2.599 59.755 62.300 0.090 0.000 1.014 372 V CB 1.963 33.856 31.823 0.116 0.000 1.057 372 V HN 0.075 nan 8.190 nan 0.000 0.438 373 P HA 0.406 nan 4.420 nan 0.000 0.274 373 P C -0.342 177.029 177.300 0.119 0.000 1.237 373 P CA -0.450 62.752 63.100 0.170 0.000 0.793 373 P CB 0.449 32.206 31.700 0.094 0.000 0.977 374 L N 0.895 122.063 121.223 -0.093 0.000 2.483 374 L HA 0.106 4.446 4.340 0.000 0.000 0.276 374 L C 1.429 178.191 176.870 -0.181 0.000 1.213 374 L CA 0.045 54.700 54.840 -0.309 0.000 0.843 374 L CB -0.216 41.541 42.059 -0.504 0.000 1.107 374 L HN 0.498 nan 8.230 nan 0.000 0.487 375 T N -1.258 113.197 114.554 -0.166 0.000 2.802 375 T HA -0.033 4.317 4.350 0.000 0.000 0.305 375 T C 0.957 175.597 174.700 -0.101 0.000 1.053 375 T CA -0.202 61.809 62.100 -0.149 0.000 1.058 375 T CB 0.417 69.240 68.868 -0.076 0.000 0.988 375 T HN 0.429 nan 8.240 nan 0.000 0.539 376 F N 1.834 121.674 119.950 -0.184 0.000 2.065 376 F HA -0.031 4.496 4.527 0.000 0.000 0.298 376 F C 2.723 178.442 175.800 -0.136 0.000 1.112 376 F CA 2.037 59.958 58.000 -0.132 0.000 1.212 376 F CB -1.170 37.763 39.000 -0.112 0.000 0.975 376 F HN 0.789 nan 8.300 nan 0.000 0.476 377 A N 0.241 123.017 122.820 -0.074 0.000 1.927 377 A HA -0.224 4.096 4.320 0.000 0.000 0.220 377 A C 2.524 179.932 177.584 -0.294 0.000 1.185 377 A CA 2.131 54.046 52.037 -0.204 0.000 0.639 377 A CB -1.879 17.058 19.000 -0.105 0.000 0.820 377 A HN 0.548 nan 8.150 nan 0.000 0.451 378 G N -0.532 108.123 108.800 -0.242 0.000 2.446 378 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 378 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 378 G C 1.659 176.384 174.900 -0.292 0.000 1.168 378 G CA 1.151 46.092 45.100 -0.266 0.000 0.771 378 G HN 0.611 nan 8.290 nan 0.000 0.551 379 K N -0.047 120.159 120.400 -0.323 0.000 2.063 379 K HA -0.019 4.301 4.320 0.000 0.000 0.208 379 K C 2.434 178.906 176.600 -0.212 0.000 1.048 379 K CA 1.112 57.247 56.287 -0.254 0.000 0.928 379 K CB -0.267 32.049 32.500 -0.307 0.000 0.713 379 K HN 0.341 nan 8.250 nan 0.000 0.442 380 I N 1.256 121.557 120.570 -0.448 0.000 2.179 380 I HA -0.286 3.884 4.170 0.000 0.000 0.242 380 I C 2.299 178.209 176.117 -0.344 0.000 1.088 380 I CA 0.980 62.019 61.300 -0.434 0.000 1.357 380 I CB -0.363 37.230 38.000 -0.678 0.000 1.051 380 I HN 0.219 nan 8.210 nan 0.000 0.409 381 N N 1.181 119.664 118.700 -0.362 0.000 2.043 381 N HA -0.200 4.540 4.740 0.000 0.000 0.193 381 N C 1.937 177.382 175.510 -0.108 0.000 1.037 381 N CA 1.546 54.442 53.050 -0.256 0.000 0.851 381 N CB -0.050 38.311 38.487 -0.211 0.000 1.027 381 N HN 0.049 nan 8.380 nan 0.000 0.422 382 R N 0.674 121.129 120.500 -0.075 0.000 2.117 382 R HA -0.103 4.237 4.340 0.000 0.000 0.243 382 R C 2.189 178.528 176.300 0.066 0.000 1.143 382 R CA 0.552 56.655 56.100 0.006 0.000 0.968 382 R CB -1.421 28.883 30.300 0.006 0.000 0.863 382 R HN 0.402 nan 8.270 nan 0.000 0.444 383 L N 0.351 121.622 121.223 0.081 0.000 1.994 383 L HA -0.164 4.176 4.340 0.000 0.000 0.208 383 L C 2.257 179.115 176.870 -0.019 0.000 1.071 383 L CA 1.829 56.624 54.840 -0.075 0.000 0.745 383 L CB -0.560 41.387 42.059 -0.186 0.000 0.892 383 L HN 0.203 nan 8.230 nan 0.000 0.431 384 A N 0.014 122.909 122.820 0.126 0.000 1.902 384 A HA -0.231 4.089 4.320 0.000 0.000 0.217 384 A C 2.093 179.757 177.584 0.133 0.000 1.181 384 A CA 1.725 53.932 52.037 0.284 0.000 0.623 384 A CB -0.699 18.502 19.000 0.334 0.000 0.818 384 A HN 0.494 nan 8.150 nan 0.000 0.443 385 I N -0.974 119.639 120.570 0.072 0.000 2.179 385 I HA -0.315 3.855 4.170 0.000 0.000 0.242 385 I C 2.726 178.865 176.117 0.036 0.000 1.088 385 I CA 1.989 63.320 61.300 0.052 0.000 1.357 385 I CB -0.243 37.775 38.000 0.029 0.000 1.051 385 I HN 0.527 nan 8.210 nan 0.000 0.409 386 M N 0.381 119.993 119.600 0.019 0.000 2.080 386 M HA -0.206 4.274 4.480 0.000 0.000 0.260 386 M C 2.303 178.634 176.300 0.052 0.000 1.068 386 M CA 1.904 57.212 55.300 0.013 0.000 1.109 386 M CB -0.067 32.506 32.600 -0.044 0.000 1.342 386 M HN 0.012 nan 8.290 nan 0.000 0.405 387 V N 0.835 120.757 119.914 0.013 0.000 2.287 387 V HA -0.303 3.817 4.120 0.000 0.000 0.248 387 V C 2.398 178.486 176.094 -0.009 0.000 1.053 387 V CA 2.231 64.496 62.300 -0.060 0.000 1.027 387 V CB -0.845 30.761 31.823 -0.362 0.000 0.646 387 V HN 0.517 nan 8.190 nan 0.000 0.447 388 R N -0.066 120.455 120.500 0.036 0.000 2.120 388 R HA -0.099 4.241 4.340 0.000 0.000 0.234 388 R C 2.421 178.743 176.300 0.035 0.000 1.123 388 R CA 1.238 57.369 56.100 0.052 0.000 0.975 388 R CB -0.747 29.600 30.300 0.080 0.000 0.866 388 R HN 0.618 nan 8.270 nan 0.000 0.446 389 G N 1.133 109.952 108.800 0.033 0.000 2.422 389 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 389 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 389 G C 1.172 176.087 174.900 0.024 0.000 1.146 389 G CA 0.689 45.805 45.100 0.027 0.000 0.769 389 G HN 0.265 nan 8.290 nan 0.000 0.547 390 N N 0.123 118.840 118.700 0.028 0.000 2.446 390 N HA 0.089 4.829 4.740 0.000 0.000 0.179 390 N C 1.879 177.393 175.510 0.006 0.000 1.054 390 N CA 0.179 53.243 53.050 0.023 0.000 0.905 390 N CB 0.019 38.532 38.487 0.042 0.000 0.973 390 N HN 0.273 nan 8.380 nan 0.000 0.448 391 L N 0.317 121.542 121.223 0.003 0.000 2.599 391 L HA 0.174 4.514 4.340 0.000 0.000 0.230 391 L C 1.715 178.589 176.870 0.007 0.000 1.141 391 L CA -0.060 54.780 54.840 0.000 0.000 0.877 391 L CB -0.169 41.892 42.059 0.003 0.000 1.009 391 L HN 0.049 nan 8.230 nan 0.000 0.447 392 A N 0.039 122.865 122.820 0.010 0.000 2.209 392 A HA 0.339 4.659 4.320 0.000 0.000 0.212 392 A C 1.208 178.796 177.584 0.006 0.000 1.158 392 A CA 0.928 52.970 52.037 0.010 0.000 0.742 392 A CB -0.263 18.744 19.000 0.012 0.000 0.790 392 A HN 0.337 nan 8.150 nan 0.000 0.472 400 A N 1.637 124.391 122.820 -0.109 0.000 2.506 400 A HA 0.659 4.979 4.320 0.000 0.000 0.320 400 A C -0.353 177.088 177.584 -0.239 0.000 1.424 400 A CA -0.183 51.758 52.037 -0.161 0.000 1.044 400 A CB 0.111 18.997 19.000 -0.190 0.000 1.140 400 A HN 0.245 nan 8.150 nan 0.000 0.538 401 L N 4.643 125.770 121.223 -0.159 0.000 2.255 401 L HA 0.408 4.748 4.340 0.000 0.000 0.289 401 L C -2.158 174.635 176.870 -0.129 0.000 1.046 401 L CA -2.089 52.668 54.840 -0.138 0.000 0.816 401 L CB 0.496 42.547 42.059 -0.013 0.000 1.197 401 L HN 0.376 nan 8.230 nan 0.000 0.427 402 P HA 0.303 nan 4.420 nan 0.000 0.274 402 P C -0.727 176.639 177.300 0.110 0.000 1.246 402 P CA -0.535 62.470 63.100 -0.159 0.000 0.795 402 P CB 1.218 32.708 31.700 -0.351 0.000 1.006 403 L N 2.010 123.304 121.223 0.119 0.000 2.376 403 L HA 0.490 4.830 4.340 0.000 0.000 0.275 403 L C -1.180 175.799 176.870 0.183 0.000 0.987 403 L CA -1.074 53.867 54.840 0.169 0.000 0.828 403 L CB 1.654 43.785 42.059 0.119 0.000 1.249 403 L HN 0.268 nan 8.230 nan 0.000 0.409 404 L N 4.835 126.191 121.223 0.221 0.000 2.322 404 L HA 0.826 5.166 4.340 0.000 0.000 0.281 404 L C -0.549 176.463 176.870 0.237 0.000 1.014 404 L CA 0.044 55.018 54.840 0.223 0.000 0.815 404 L CB 1.670 43.864 42.059 0.225 0.000 1.247 404 L HN 0.645 nan 8.230 nan 0.000 0.421 405 A N 3.302 126.266 122.820 0.241 0.000 2.342 405 A HA 0.957 5.277 4.320 0.000 0.000 0.323 405 A C -0.284 177.478 177.584 0.297 0.000 1.125 405 A CA 0.120 52.298 52.037 0.235 0.000 0.785 405 A CB 1.340 20.452 19.000 0.188 0.000 1.221 405 A HN 0.998 nan 8.150 nan 0.000 0.463 406 G N -0.601 108.375 108.800 0.292 0.000 2.660 406 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 406 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 406 G C -2.108 172.872 174.900 0.134 0.000 1.432 406 G CA -0.415 44.890 45.100 0.341 0.000 0.807 406 G HN 0.872 nan 8.290 nan 0.000 0.485 407 Y N 0.698 121.031 120.300 0.055 0.000 2.350 407 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 407 Y C -1.030 174.745 175.900 -0.208 0.000 0.961 407 Y CA -0.832 57.224 58.100 -0.074 0.000 1.100 407 Y CB 2.315 40.844 38.460 0.116 0.000 1.179 407 Y HN 0.457 nan 8.280 nan 0.000 0.454 408 D N 6.700 126.751 120.400 -0.581 0.000 2.428 408 D HA 0.146 4.786 4.640 0.000 0.000 0.221 408 D C 1.208 177.301 176.300 -0.346 0.000 1.123 408 D CA -0.196 53.542 54.000 -0.436 0.000 0.869 408 D CB 0.469 40.974 40.800 -0.493 0.000 1.032 408 D HN 0.650 nan 8.370 nan 0.000 0.506 409 I N 1.273 121.726 120.570 -0.196 0.000 2.394 409 I HA -0.169 4.001 4.170 0.000 0.000 0.251 409 I C 0.982 177.156 176.117 0.095 0.000 1.136 409 I CA 0.777 62.051 61.300 -0.044 0.000 1.425 409 I CB -0.563 37.366 38.000 -0.119 0.000 1.079 409 I HN 0.266 nan 8.210 nan 0.000 0.425 410 H N 2.106 121.110 119.070 -0.110 0.000 2.567 410 H HA 0.336 4.892 4.556 0.000 0.000 0.276 410 H C 1.133 176.408 175.328 -0.087 0.000 1.016 410 H CA -0.167 55.838 56.048 -0.072 0.000 1.186 410 H CB -0.645 29.092 29.762 -0.042 0.000 1.351 410 H HN 0.451 nan 8.280 nan 0.000 0.605 411 A N 0.555 123.359 122.820 -0.026 0.000 2.440 411 A HA 0.227 4.547 4.320 0.000 0.000 0.251 411 A C 1.626 179.169 177.584 -0.069 0.000 1.089 411 A CA 0.291 52.275 52.037 -0.088 0.000 0.779 411 A CB 0.326 19.202 19.000 -0.207 0.000 1.022 411 A HN 0.467 nan 8.150 nan 0.000 0.492 412 S N 1.420 117.088 115.700 -0.053 0.000 2.359 412 S HA -0.143 4.327 4.470 0.000 0.000 0.224 412 S C 0.626 175.201 174.600 -0.043 0.000 1.035 412 S CA 1.423 59.599 58.200 -0.040 0.000 1.018 412 S CB -0.357 62.825 63.200 -0.031 0.000 0.876 412 S HN 0.806 nan 8.310 nan 0.000 0.448 413 D N 2.492 122.857 120.400 -0.059 0.000 2.373 413 D HA 0.414 5.054 4.640 0.000 0.000 0.227 413 D C -2.246 174.007 176.300 -0.078 0.000 1.091 413 D CA -2.705 51.264 54.000 -0.052 0.000 0.840 413 D CB 1.625 42.397 40.800 -0.046 0.000 1.060 413 D HN -0.023 nan 8.370 nan 0.000 0.502 414 P HA -0.054 nan 4.420 nan 0.000 0.233 414 P C 1.199 178.500 177.300 0.003 0.000 1.167 414 P CA 0.502 63.595 63.100 -0.012 0.000 0.770 414 P CB 0.420 32.169 31.700 0.082 0.000 0.837 415 Q N -0.074 119.720 119.800 -0.011 0.000 2.046 415 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 415 Q C 1.323 177.291 176.000 -0.054 0.000 0.975 415 Q CA 1.703 57.504 55.803 -0.004 0.000 0.836 415 Q CB -0.668 28.072 28.738 0.003 0.000 0.896 415 Q HN 0.333 nan 8.270 nan 0.000 0.428 416 S N -1.043 114.602 115.700 -0.093 0.000 2.484 416 S HA 0.557 5.027 4.470 0.000 0.000 0.242 416 S C 0.815 175.280 174.600 -0.224 0.000 1.158 416 S CA 0.066 58.192 58.200 -0.123 0.000 1.162 416 S CB 0.799 63.951 63.200 -0.080 0.000 0.850 416 S HN 0.242 nan 8.310 nan 0.000 0.477 417 A N 0.940 123.545 122.820 -0.358 0.000 2.251 417 A HA 0.577 4.897 4.320 0.000 0.000 0.209 417 A C 1.303 178.485 177.584 -0.670 0.000 1.187 417 A CA 0.103 51.760 52.037 -0.633 0.000 0.823 417 A CB -0.630 17.711 19.000 -1.098 0.000 0.846 417 A HN 0.704 nan 8.150 nan 0.000 0.486 418 G N 0.193 108.759 108.800 -0.391 0.000 2.432 418 G HA2 0.437 4.397 3.960 0.000 0.000 0.239 418 G HA3 0.437 4.397 3.960 0.000 0.000 0.239 418 G C -0.136 174.615 174.900 -0.248 0.000 1.291 418 G CA -0.326 44.634 45.100 -0.233 0.000 0.863 418 G HN 0.261 nan 8.290 nan 0.000 0.560 419 R N 1.158 121.531 120.500 -0.213 0.000 2.621 419 R HA 0.435 4.775 4.340 0.000 0.000 0.284 419 R C -0.932 175.389 176.300 0.036 0.000 0.998 419 R CA -0.682 55.307 56.100 -0.184 0.000 0.895 419 R CB 2.219 32.156 30.300 -0.606 0.000 1.195 419 R HN 0.467 nan 8.270 nan 0.000 0.450 420 I N 2.456 123.070 120.570 0.073 0.000 2.466 420 I HA 0.424 4.594 4.170 0.000 0.000 0.289 420 I C -0.508 175.690 176.117 0.136 0.000 1.026 420 I CA -1.116 60.255 61.300 0.118 0.000 1.078 420 I CB 2.384 40.427 38.000 0.072 0.000 1.249 420 I HN 0.091 nan 8.210 nan 0.000 0.429 421 V N 4.814 124.828 119.914 0.167 0.000 2.588 421 V HA 0.535 4.655 4.120 0.000 0.000 0.304 421 V C -0.072 176.073 176.094 0.084 0.000 1.042 421 V CA -0.429 61.939 62.300 0.114 0.000 0.877 421 V CB 1.989 33.887 31.823 0.125 0.000 0.996 421 V HN 0.898 nan 8.190 nan 0.000 0.425 422 S N 3.637 119.325 115.700 -0.019 0.000 2.677 422 S HA 0.896 5.366 4.470 0.000 0.000 0.304 422 S C -1.194 173.324 174.600 -0.136 0.000 1.108 422 S CA -0.684 57.550 58.200 0.056 0.000 0.944 422 S CB 2.058 65.288 63.200 0.049 0.000 1.127 422 S HN 0.281 nan 8.310 nan 0.000 0.511 423 F N 1.218 121.189 119.950 0.035 0.000 2.520 423 F HA 0.463 4.990 4.527 0.000 0.000 0.322 423 F C 0.206 176.005 175.800 -0.002 0.000 1.103 423 F CA -0.820 57.199 58.000 0.032 0.000 0.926 423 F CB 1.612 40.627 39.000 0.025 0.000 1.154 423 F HN 0.772 nan 8.300 nan 0.000 0.453 424 D N 1.169 121.645 120.400 0.127 0.000 2.411 424 D HA 0.389 5.029 4.640 0.000 0.000 0.251 424 D C 1.140 177.481 176.300 0.069 0.000 1.201 424 D CA -0.332 53.702 54.000 0.055 0.000 0.996 424 D CB 0.483 41.279 40.800 -0.007 0.000 1.101 424 D HN 0.550 nan 8.370 nan 0.000 0.504 425 A N 0.198 123.035 122.820 0.029 0.000 1.958 425 A HA -0.061 4.259 4.320 0.000 0.000 0.221 425 A C 2.018 179.618 177.584 0.027 0.000 1.178 425 A CA 2.423 54.471 52.037 0.020 0.000 0.642 425 A CB -1.247 17.755 19.000 0.004 0.000 0.816 425 A HN 0.762 nan 8.150 nan 0.000 0.453 426 A N -2.089 120.751 122.820 0.033 0.000 2.337 426 A HA 0.452 4.772 4.320 0.000 0.000 0.227 426 A C 1.609 179.238 177.584 0.074 0.000 1.259 426 A CA 1.009 53.068 52.037 0.037 0.000 0.870 426 A CB -0.948 18.064 19.000 0.020 0.000 0.927 426 A HN 1.963 nan 8.150 nan 0.000 0.497 427 G N -1.453 107.421 108.800 0.123 0.000 2.136 427 G HA2 -0.048 3.912 3.960 0.000 0.000 0.242 427 G HA3 -0.048 3.912 3.960 0.000 0.000 0.242 427 G C 0.569 175.666 174.900 0.328 0.000 0.989 427 G CA 0.129 45.357 45.100 0.213 0.000 0.682 427 G HN 1.407 nan 8.290 nan 0.000 0.522 428 G N 0.345 109.267 108.800 0.203 0.000 2.338 428 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 428 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 428 G C 0.754 175.630 174.900 -0.039 0.000 1.140 428 G CA -0.165 44.987 45.100 0.086 0.000 0.860 428 G HN 0.826 nan 8.290 nan 0.000 0.470 429 W N 1.640 122.781 121.300 -0.264 0.000 2.129 429 W HA 0.501 5.161 4.660 0.000 0.000 0.349 429 W C -0.538 175.736 176.519 -0.410 0.000 1.279 429 W CA -1.184 55.721 57.345 -0.734 0.000 1.306 429 W CB 0.317 29.342 29.460 -0.725 0.000 1.140 429 W HN 0.472 nan 8.180 nan 0.000 0.613 430 N N 0.973 119.525 118.700 -0.248 0.000 2.455 430 N HA 0.337 5.077 4.740 0.000 0.000 0.285 430 N C -1.555 173.944 175.510 -0.019 0.000 1.080 430 N CA -0.632 52.283 53.050 -0.224 0.000 0.932 430 N CB 1.913 40.270 38.487 -0.217 0.000 1.610 430 N HN 0.313 nan 8.380 nan 0.000 0.493 431 I N 2.162 122.753 120.570 0.035 0.000 2.365 431 I HA 0.192 4.362 4.170 0.000 0.000 0.291 431 I C -0.087 176.030 176.117 -0.000 0.000 1.004 431 I CA -0.524 60.830 61.300 0.091 0.000 1.311 431 I CB 1.298 39.401 38.000 0.172 0.000 1.401 431 I HN 0.394 nan 8.210 nan 0.000 0.491 432 E N 6.103 126.300 120.200 -0.006 0.000 2.105 432 E HA 0.154 4.504 4.350 0.000 0.000 0.285 432 E C -0.012 176.546 176.600 -0.069 0.000 1.055 432 E CA 0.036 56.399 56.400 -0.061 0.000 0.843 432 E CB 0.978 30.636 29.700 -0.070 0.000 1.067 432 E HN 0.517 nan 8.360 nan 0.000 0.398 433 E N 1.588 121.735 120.200 -0.088 0.000 2.498 433 E HA 0.037 4.387 4.350 0.000 0.000 0.203 433 E C 0.671 177.209 176.600 -0.104 0.000 1.013 433 E CA 0.025 56.380 56.400 -0.074 0.000 0.927 433 E CB 0.508 30.176 29.700 -0.054 0.000 1.012 433 E HN 0.399 nan 8.360 nan 0.000 0.482 434 E N -0.139 119.947 120.200 -0.191 0.000 2.478 434 E HA 0.014 4.364 4.350 0.000 0.000 0.194 434 E C 1.155 177.526 176.600 -0.381 0.000 1.045 434 E CA 0.493 56.715 56.400 -0.297 0.000 0.868 434 E CB 0.498 29.920 29.700 -0.463 0.000 0.885 434 E HN 0.383 nan 8.360 nan 0.000 0.505 435 G N 0.827 109.465 108.800 -0.270 0.000 2.279 435 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 435 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 435 G C 0.030 174.766 174.900 -0.273 0.000 1.015 435 G CA 0.434 45.422 45.100 -0.188 0.000 0.621 435 G HN 0.330 nan 8.290 nan 0.000 0.506 436 Y N -1.348 118.751 120.300 -0.334 0.000 2.669 436 Y HA 0.907 5.457 4.550 0.000 0.000 0.335 436 Y C -0.417 175.411 175.900 -0.121 0.000 1.116 436 Y CA -1.087 56.871 58.100 -0.237 0.000 1.081 436 Y CB 1.289 39.549 38.460 -0.332 0.000 1.297 436 Y HN 0.506 nan 8.280 nan 0.000 0.484 437 Q N 0.950 120.856 119.800 0.176 0.000 2.666 437 Q HA 0.767 5.107 4.340 0.000 0.000 0.276 437 Q C -2.203 173.871 176.000 0.122 0.000 0.952 437 Q CA -0.125 55.740 55.803 0.103 0.000 0.850 437 Q CB 2.123 30.879 28.738 0.030 0.000 1.512 437 Q HN 1.382 nan 8.270 nan 0.000 0.395 438 A N 1.120 123.995 122.820 0.093 0.000 2.574 438 A HA 0.863 5.183 4.320 0.000 0.000 0.297 438 A C -1.272 176.344 177.584 0.054 0.000 1.062 438 A CA 0.000 52.083 52.037 0.077 0.000 0.686 438 A CB 1.287 20.334 19.000 0.078 0.000 1.285 438 A HN 1.380 nan 8.150 nan 0.000 0.403 439 V N -0.932 119.012 119.914 0.050 0.000 3.074 439 V HA 1.045 5.165 4.120 0.000 0.000 0.314 439 V C 0.344 176.457 176.094 0.031 0.000 1.117 439 V CA 0.045 62.367 62.300 0.036 0.000 1.014 439 V CB 0.993 32.839 31.823 0.039 0.000 1.057 439 V HN 2.930 nan 8.190 nan 0.000 0.438 440 G N 1.831 110.643 108.800 0.020 0.000 2.498 440 G HA2 0.075 4.035 3.960 0.000 0.000 0.651 440 G HA3 0.075 4.035 3.960 0.000 0.000 0.651 440 G C 0.545 175.460 174.900 0.025 0.000 1.284 440 G CA 0.398 45.510 45.100 0.021 0.000 0.950 440 G HN 2.266 nan 8.290 nan 0.000 0.511 441 S N -1.169 114.552 115.700 0.036 0.000 2.399 441 S HA 0.120 4.591 4.470 0.000 0.000 0.231 441 S C 2.261 176.923 174.600 0.104 0.000 1.022 441 S CA 2.057 60.288 58.200 0.053 0.000 0.983 441 S CB -0.216 63.018 63.200 0.056 0.000 0.803 441 S HN 2.162 nan 8.310 nan 0.000 0.480 442 G N 1.259 110.138 108.800 0.132 0.000 3.141 442 G HA2 0.176 4.136 3.960 0.000 0.000 0.218 442 G HA3 0.176 4.136 3.960 0.000 0.000 0.218 442 G C 1.354 176.353 174.900 0.165 0.000 1.170 442 G CA 0.432 45.685 45.100 0.255 0.000 0.769 442 G HN 0.673 nan 8.290 nan 0.000 0.546 443 S N 0.433 116.164 115.700 0.052 0.000 2.383 443 S HA -0.083 4.387 4.470 0.000 0.000 0.229 443 S C 2.204 176.782 174.600 -0.036 0.000 1.030 443 S CA 0.597 58.808 58.200 0.019 0.000 1.002 443 S CB -0.319 62.884 63.200 0.004 0.000 0.829 443 S HN 0.226 nan 8.310 nan 0.000 0.467 444 L N -0.442 120.673 121.223 -0.181 0.000 2.046 444 L HA -0.033 4.307 4.340 0.000 0.000 0.208 444 L C 2.568 179.281 176.870 -0.262 0.000 1.077 444 L CA 1.733 56.394 54.840 -0.299 0.000 0.747 444 L CB -0.845 40.896 42.059 -0.530 0.000 0.896 444 L HN 0.333 nan 8.230 nan 0.000 0.432 445 F N 0.033 119.987 119.950 0.007 0.000 2.146 445 F HA -0.114 4.413 4.527 0.000 0.000 0.298 445 F C 2.672 178.472 175.800 0.001 0.000 1.096 445 F CA 1.008 59.010 58.000 0.003 0.000 1.275 445 F CB -1.118 37.880 39.000 -0.005 0.000 1.008 445 F HN 0.011 nan 8.300 nan 0.000 0.480 446 A N 0.277 123.203 122.820 0.176 0.000 1.877 446 A HA -0.197 4.123 4.320 0.000 0.000 0.216 446 A C 2.262 179.860 177.584 0.024 0.000 1.186 446 A CA 1.687 53.781 52.037 0.096 0.000 0.620 446 A CB -0.718 18.335 19.000 0.089 0.000 0.822 446 A HN 0.301 nan 8.150 nan 0.000 0.443 447 K N -0.214 120.207 120.400 0.035 0.000 2.032 447 K HA -0.116 4.204 4.320 0.000 0.000 0.209 447 K C 2.334 178.930 176.600 -0.007 0.000 1.048 447 K CA 1.627 57.943 56.287 0.048 0.000 0.927 447 K CB -0.231 32.343 32.500 0.122 0.000 0.712 447 K HN 0.426 nan 8.250 nan 0.000 0.441 448 S N 0.238 115.949 115.700 0.017 0.000 2.423 448 S HA -0.120 4.350 4.470 0.000 0.000 0.231 448 S C 1.942 176.541 174.600 -0.001 0.000 1.014 448 S CA 1.269 59.483 58.200 0.022 0.000 0.965 448 S CB -0.094 63.130 63.200 0.040 0.000 0.785 448 S HN 0.336 nan 8.310 nan 0.000 0.495 449 S N 1.095 116.792 115.700 -0.005 0.000 2.377 449 S HA 0.068 4.538 4.470 0.000 0.000 0.223 449 S C 1.885 176.427 174.600 -0.096 0.000 1.030 449 S CA 0.729 58.923 58.200 -0.010 0.000 0.970 449 S CB -0.264 62.955 63.200 0.032 0.000 0.830 449 S HN 0.435 nan 8.310 nan 0.000 0.473 450 M N 1.009 120.467 119.600 -0.236 0.000 2.159 450 M HA -0.071 4.409 4.480 0.000 0.000 0.263 450 M C 2.302 178.316 176.300 -0.477 0.000 1.063 450 M CA 1.424 56.448 55.300 -0.460 0.000 1.110 450 M CB -0.355 31.707 32.600 -0.897 0.000 1.374 450 M HN 0.310 nan 8.290 nan 0.000 0.411 451 K N 0.585 120.756 120.400 -0.381 0.000 2.089 451 K HA -0.201 4.119 4.320 0.000 0.000 0.210 451 K C 1.819 178.437 176.600 0.030 0.000 1.048 451 K CA 1.384 57.637 56.287 -0.057 0.000 0.926 451 K CB 0.145 32.687 32.500 0.071 0.000 0.714 451 K HN 0.164 nan 8.250 nan 0.000 0.448 452 K N 0.032 120.433 120.400 0.001 0.000 2.211 452 K HA 0.024 4.344 4.320 0.000 0.000 0.201 452 K C 1.912 178.534 176.600 0.037 0.000 1.052 452 K CA 0.666 56.972 56.287 0.031 0.000 0.973 452 K CB 0.245 32.760 32.500 0.024 0.000 0.766 452 K HN 0.257 nan 8.250 nan 0.000 0.466 453 L N -0.441 120.796 121.223 0.023 0.000 2.529 453 L HA 0.041 4.381 4.340 0.000 0.000 0.223 453 L C 2.045 178.968 176.870 0.089 0.000 1.113 453 L CA 0.096 54.958 54.840 0.038 0.000 0.861 453 L CB -0.238 41.832 42.059 0.020 0.000 1.012 453 L HN 0.006 nan 8.230 nan 0.000 0.461 454 Y N 1.703 121.979 120.300 -0.039 0.000 2.242 454 Y HA -0.256 4.294 4.550 0.000 0.000 0.291 454 Y C 2.834 178.764 175.900 0.049 0.000 1.137 454 Y CA 1.067 59.175 58.100 0.014 0.000 1.181 454 Y CB -0.283 38.220 38.460 0.071 0.000 0.989 454 Y HN 0.270 nan 8.280 nan 0.000 0.527 455 S N -0.335 115.383 115.700 0.030 0.000 2.407 455 S HA -0.333 4.137 4.470 0.000 0.000 0.235 455 S C 1.616 176.163 174.600 -0.089 0.000 1.036 455 S CA 1.806 59.977 58.200 -0.048 0.000 1.013 455 S CB -0.704 62.502 63.200 0.011 0.000 0.820 455 S HN 0.695 nan 8.310 nan 0.000 0.476 456 Q N 0.496 120.260 119.800 -0.060 0.000 2.444 456 Q HA 0.246 4.586 4.340 0.000 0.000 0.206 456 Q C -0.365 175.592 176.000 -0.072 0.000 0.948 456 Q CA 0.045 55.818 55.803 -0.051 0.000 0.946 456 Q CB 0.121 28.846 28.738 -0.022 0.000 1.027 456 Q HN 0.393 nan 8.270 nan 0.000 0.513 457 V N 1.640 121.473 119.914 -0.135 0.000 2.455 457 V HA 0.040 4.160 4.120 0.000 0.000 0.273 457 V C 1.013 177.051 176.094 -0.094 0.000 1.045 457 V CA 0.767 63.002 62.300 -0.108 0.000 0.976 457 V CB 1.093 32.851 31.823 -0.109 0.000 0.993 457 V HN 0.391 nan 8.190 nan 0.000 0.475 458 T N -0.580 113.951 114.554 -0.038 0.000 3.010 458 T HA 0.210 4.560 4.350 0.000 0.000 0.253 458 T C 0.161 174.877 174.700 0.026 0.000 0.939 458 T CA 0.165 62.258 62.100 -0.011 0.000 0.910 458 T CB 0.468 69.323 68.868 -0.022 0.000 1.226 458 T HN 0.653 nan 8.240 nan 0.000 0.508 459 D N -0.017 120.369 120.400 -0.023 0.000 2.781 459 D HA 0.448 5.088 4.640 0.000 0.000 0.295 459 D C 1.361 177.411 176.300 -0.417 0.000 1.143 459 D CA -0.230 53.726 54.000 -0.073 0.000 1.076 459 D CB 0.678 41.434 40.800 -0.074 0.000 1.444 459 D HN 0.048 nan 8.370 nan 0.000 0.567 460 G N -0.832 107.522 108.800 -0.742 0.000 2.471 460 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 460 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 460 G C 0.950 175.529 174.900 -0.535 0.000 1.125 460 G CA 0.615 44.944 45.100 -1.285 0.000 0.775 460 G HN 0.518 nan 8.290 nan 0.000 0.548 461 D N 0.803 121.024 120.400 -0.298 0.000 2.120 461 D HA -0.102 4.538 4.640 0.000 0.000 0.202 461 D C 2.904 179.126 176.300 -0.130 0.000 0.972 461 D CA 1.387 55.286 54.000 -0.169 0.000 0.837 461 D CB 0.062 40.795 40.800 -0.112 0.000 0.989 461 D HN 0.394 nan 8.370 nan 0.000 0.469 462 S N -0.240 115.388 115.700 -0.120 0.000 2.383 462 S HA -0.040 4.430 4.470 0.000 0.000 0.227 462 S C 2.277 176.851 174.600 -0.044 0.000 1.026 462 S CA 1.268 59.426 58.200 -0.069 0.000 0.981 462 S CB -0.840 62.327 63.200 -0.055 0.000 0.818 462 S HN 0.220 nan 8.310 nan 0.000 0.472 463 G N 2.283 111.041 108.800 -0.070 0.000 2.476 463 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 463 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 463 G C 1.393 176.313 174.900 0.033 0.000 1.164 463 G CA 0.951 46.069 45.100 0.030 0.000 0.768 463 G HN 0.439 nan 8.290 nan 0.000 0.560 464 L N 0.031 121.231 121.223 -0.038 0.000 2.042 464 L HA -0.063 4.277 4.340 0.000 0.000 0.210 464 L C 2.976 179.850 176.870 0.007 0.000 1.076 464 L CA 1.750 56.586 54.840 -0.007 0.000 0.749 464 L CB -0.379 41.655 42.059 -0.041 0.000 0.893 464 L HN 0.284 nan 8.230 nan 0.000 0.432 465 R N -0.735 119.758 120.500 -0.011 0.000 2.073 465 R HA -0.162 4.178 4.340 0.000 0.000 0.234 465 R C 2.173 178.482 176.300 0.016 0.000 1.134 465 R CA 1.801 57.898 56.100 -0.005 0.000 0.952 465 R CB -0.235 30.052 30.300 -0.022 0.000 0.850 465 R HN 0.223 nan 8.270 nan 0.000 0.433 466 V N 1.175 121.106 119.914 0.029 0.000 2.332 466 V HA -0.289 3.831 4.120 0.000 0.000 0.248 466 V C 2.509 178.635 176.094 0.054 0.000 1.055 466 V CA 2.003 64.331 62.300 0.046 0.000 1.038 466 V CB -0.797 31.074 31.823 0.080 0.000 0.651 466 V HN 0.561 nan 8.190 nan 0.000 0.450 467 A N -0.378 122.484 122.820 0.070 0.000 1.883 467 A HA -0.203 4.117 4.320 0.000 0.000 0.217 467 A C 2.380 180.008 177.584 0.073 0.000 1.186 467 A CA 2.316 54.398 52.037 0.076 0.000 0.624 467 A CB -0.819 18.235 19.000 0.091 0.000 0.822 467 A HN 0.345 nan 8.150 nan 0.000 0.444 468 V N -0.180 119.775 119.914 0.067 0.000 2.490 468 V HA -0.240 3.880 4.120 0.000 0.000 0.250 468 V C 2.470 178.625 176.094 0.102 0.000 1.061 468 V CA 2.310 64.660 62.300 0.083 0.000 1.064 468 V CB -0.609 31.254 31.823 0.067 0.000 0.670 468 V HN 0.770 nan 8.190 nan 0.000 0.461 469 E N 0.123 120.366 120.200 0.072 0.000 2.072 469 E HA -0.159 4.191 4.350 0.000 0.000 0.190 469 E C 2.287 178.963 176.600 0.127 0.000 0.982 469 E CA 1.127 57.577 56.400 0.084 0.000 0.803 469 E CB -0.251 29.467 29.700 0.030 0.000 0.755 469 E HN 0.554 nan 8.360 nan 0.000 0.453 470 A N 1.071 123.941 122.820 0.083 0.000 1.908 470 A HA -0.192 4.128 4.320 0.000 0.000 0.218 470 A C 2.186 179.828 177.584 0.096 0.000 1.181 470 A CA 1.226 53.306 52.037 0.072 0.000 0.627 470 A CB -0.742 18.277 19.000 0.032 0.000 0.818 470 A HN 0.338 nan 8.150 nan 0.000 0.445 471 L N -2.286 118.999 121.223 0.102 0.000 2.141 471 L HA -0.173 4.167 4.340 0.000 0.000 0.209 471 L C 2.545 179.475 176.870 0.099 0.000 1.094 471 L CA 1.578 56.475 54.840 0.094 0.000 0.763 471 L CB -0.478 41.637 42.059 0.093 0.000 0.908 471 L HN 0.648 nan 8.230 nan 0.000 0.437 472 Y N 0.929 121.241 120.300 0.020 0.000 2.184 472 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 472 Y C 2.342 178.236 175.900 -0.009 0.000 1.129 472 Y CA 1.622 59.725 58.100 0.006 0.000 1.144 472 Y CB -0.042 38.425 38.460 0.012 0.000 0.995 472 Y HN 0.173 nan 8.280 nan 0.000 0.513 473 D N 0.112 120.600 120.400 0.146 0.000 2.178 473 D HA -0.173 4.467 4.640 0.000 0.000 0.201 473 D C 2.183 178.451 176.300 -0.053 0.000 0.980 473 D CA 1.332 55.360 54.000 0.047 0.000 0.842 473 D CB -0.367 40.496 40.800 0.106 0.000 0.948 473 D HN 0.507 nan 8.370 nan 0.000 0.472 474 A N 0.942 123.767 122.820 0.008 0.000 1.898 474 A HA 0.028 4.348 4.320 0.000 0.000 0.216 474 A C 2.282 179.805 177.584 -0.103 0.000 1.181 474 A CA 1.791 53.850 52.037 0.037 0.000 0.620 474 A CB -0.504 18.558 19.000 0.103 0.000 0.819 474 A HN 0.219 nan 8.150 nan 0.000 0.442 475 A N -0.582 122.151 122.820 -0.145 0.000 2.067 475 A HA -0.098 4.222 4.320 0.000 0.000 0.219 475 A C 1.767 179.179 177.584 -0.287 0.000 1.158 475 A CA 1.819 53.738 52.037 -0.198 0.000 0.661 475 A CB -0.433 18.444 19.000 -0.206 0.000 0.801 475 A HN 0.457 nan 8.150 nan 0.000 0.452 476 D N -0.317 119.869 120.400 -0.358 0.000 2.194 476 D HA -0.069 4.571 4.640 0.000 0.000 0.204 476 D C 0.840 176.933 176.300 -0.344 0.000 0.964 476 D CA 1.116 54.900 54.000 -0.360 0.000 0.846 476 D CB 0.027 40.626 40.800 -0.335 0.000 0.962 476 D HN 0.397 nan 8.370 nan 0.000 0.490 477 D N -0.738 119.362 120.400 -0.500 0.000 2.449 477 D HA 0.060 4.700 4.640 0.000 0.000 0.210 477 D C -0.397 175.516 176.300 -0.645 0.000 1.094 477 D CA 0.011 53.574 54.000 -0.728 0.000 0.846 477 D CB 0.874 40.830 40.800 -1.408 0.000 1.003 477 D HN 0.183 nan 8.370 nan 0.000 0.504 478 D N -0.283 119.871 120.400 -0.411 0.000 2.502 478 D HA 0.139 4.779 4.640 0.000 0.000 0.249 478 D C 0.969 177.211 176.300 -0.096 0.000 1.092 478 D CA -0.447 53.469 54.000 -0.140 0.000 0.839 478 D CB 1.556 42.382 40.800 0.043 0.000 1.264 478 D HN -0.209 nan 8.370 nan 0.000 0.511 479 S N 2.083 117.748 115.700 -0.058 0.000 2.528 479 S HA 0.115 4.585 4.470 0.000 0.000 0.219 479 S C 1.647 176.225 174.600 -0.037 0.000 0.985 479 S CA 0.303 58.469 58.200 -0.057 0.000 0.914 479 S CB 0.339 63.511 63.200 -0.045 0.000 0.776 479 S HN 0.425 nan 8.310 nan 0.000 0.526 480 A N 1.096 123.907 122.820 -0.016 0.000 2.178 480 A HA 0.330 4.650 4.320 0.000 0.000 0.211 480 A C 0.959 178.538 177.584 -0.009 0.000 1.157 480 A CA 0.294 52.328 52.037 -0.006 0.000 0.780 480 A CB -0.261 18.745 19.000 0.010 0.000 0.828 480 A HN 0.428 nan 8.150 nan 0.000 0.476 481 T N 0.646 115.190 114.554 -0.017 0.000 2.795 481 T HA 0.524 4.874 4.350 0.000 0.000 0.282 481 T C 0.334 175.004 174.700 -0.051 0.000 0.980 481 T CA 0.024 62.111 62.100 -0.021 0.000 1.012 481 T CB 1.502 70.366 68.868 -0.007 0.000 0.936 481 T HN 0.321 nan 8.240 nan 0.000 0.457 482 G N 1.501 110.274 108.800 -0.045 0.000 2.377 482 G HA2 0.578 4.538 3.960 0.000 0.000 0.299 482 G HA3 0.578 4.538 3.960 0.000 0.000 0.299 482 G C 0.343 175.198 174.900 -0.075 0.000 1.150 482 G CA -0.602 44.460 45.100 -0.064 0.000 0.847 482 G HN 0.859 nan 8.290 nan 0.000 0.501 483 G N 0.591 109.329 108.800 -0.104 0.000 2.568 483 G HA2 0.625 4.585 3.960 0.000 0.000 0.293 483 G HA3 0.625 4.585 3.960 0.000 0.000 0.293 483 G C -2.635 172.213 174.900 -0.086 0.000 1.347 483 G CA -1.193 43.846 45.100 -0.102 0.000 1.039 483 G HN 0.517 nan 8.290 nan 0.000 0.523 484 P HA 0.180 nan 4.420 nan 0.000 0.276 484 P C -0.995 176.129 177.300 -0.293 0.000 1.253 484 P CA -0.163 62.812 63.100 -0.209 0.000 0.766 484 P CB 0.992 32.694 31.700 0.004 0.000 0.845 485 D N 3.632 123.774 120.400 -0.431 0.000 2.422 485 D HA 0.074 4.714 4.640 0.000 0.000 0.227 485 D C 1.073 177.170 176.300 -0.340 0.000 1.190 485 D CA -0.028 53.792 54.000 -0.299 0.000 0.905 485 D CB 0.355 41.023 40.800 -0.220 0.000 1.034 485 D HN 0.227 nan 8.370 nan 0.000 0.507 486 L N 2.910 124.022 121.223 -0.184 0.000 2.156 486 L HA -0.118 4.222 4.340 0.000 0.000 0.208 486 L C 2.284 179.141 176.870 -0.022 0.000 1.095 486 L CA 0.418 55.221 54.840 -0.061 0.000 0.770 486 L CB -0.186 41.889 42.059 0.028 0.000 0.914 486 L HN 0.308 nan 8.230 nan 0.000 0.439 487 V N -0.056 119.835 119.914 -0.038 0.000 2.332 487 V HA -0.272 3.849 4.120 0.000 0.000 0.248 487 V C 2.379 178.465 176.094 -0.015 0.000 1.055 487 V CA 1.822 64.111 62.300 -0.018 0.000 1.038 487 V CB -0.577 31.232 31.823 -0.023 0.000 0.651 487 V HN 0.426 nan 8.190 nan 0.000 0.450 488 R N -0.732 119.744 120.500 -0.041 0.000 2.334 488 R HA 0.272 4.612 4.340 0.000 0.000 0.212 488 R C 1.385 177.680 176.300 -0.008 0.000 0.897 488 R CA 0.591 56.675 56.100 -0.027 0.000 1.056 488 R CB 0.554 30.828 30.300 -0.044 0.000 1.046 488 R HN 0.581 nan 8.270 nan 0.000 0.513 489 G N 2.136 110.923 108.800 -0.021 0.000 2.314 489 G HA2 -0.250 3.710 3.960 0.000 0.000 0.292 489 G HA3 -0.250 3.710 3.960 0.000 0.000 0.292 489 G C -0.106 174.862 174.900 0.113 0.000 1.059 489 G CA 0.067 45.247 45.100 0.134 0.000 0.982 489 G HN 0.236 nan 8.290 nan 0.000 0.505 490 I N -0.413 120.016 120.570 -0.235 0.000 2.389 490 I HA 0.664 4.834 4.170 0.000 0.000 0.288 490 I C -0.077 175.769 176.117 -0.451 0.000 0.999 490 I CA -0.902 60.310 61.300 -0.148 0.000 1.129 490 I CB 1.122 39.053 38.000 -0.114 0.000 1.288 490 I HN -0.030 nan 8.210 nan 0.000 0.444 491 F N 5.419 125.376 119.950 0.011 0.000 2.631 491 F HA 0.614 5.141 4.527 0.000 0.000 0.328 491 F C -2.284 173.522 175.800 0.011 0.000 1.067 491 F CA -2.717 55.293 58.000 0.016 0.000 0.969 491 F CB 0.613 39.623 39.000 0.016 0.000 1.332 491 F HN 0.194 nan 8.300 nan 0.000 0.490 492 P HA 0.126 nan 4.420 nan 0.000 0.268 492 P C -0.439 176.917 177.300 0.094 0.000 1.208 492 P CA -0.232 62.934 63.100 0.109 0.000 0.777 492 P CB 0.312 32.076 31.700 0.106 0.000 0.875 493 T N -0.748 113.832 114.554 0.043 0.000 2.913 493 T HA 0.743 5.093 4.350 0.000 0.000 0.287 493 T C -0.289 174.423 174.700 0.020 0.000 1.008 493 T CA -0.618 61.492 62.100 0.016 0.000 1.067 493 T CB 1.046 69.890 68.868 -0.041 0.000 0.996 493 T HN 0.496 nan 8.240 nan 0.000 0.513 494 A N 1.113 123.944 122.820 0.019 0.000 2.594 494 A HA 0.775 5.095 4.320 0.000 0.000 0.291 494 A C -1.257 176.348 177.584 0.035 0.000 1.105 494 A CA -0.826 51.232 52.037 0.034 0.000 0.694 494 A CB 1.821 20.847 19.000 0.044 0.000 1.291 494 A HN 0.951 nan 8.150 nan 0.000 0.410 495 V N 1.572 121.521 119.914 0.058 0.000 2.808 495 V HA 0.494 4.614 4.120 0.000 0.000 0.308 495 V C -0.907 175.245 176.094 0.098 0.000 1.099 495 V CA -0.316 62.025 62.300 0.067 0.000 0.920 495 V CB 1.871 33.740 31.823 0.076 0.000 1.014 495 V HN 0.764 nan 8.190 nan 0.000 0.425 496 I N 5.070 125.697 120.570 0.096 0.000 2.530 496 I HA 0.575 4.745 4.170 0.000 0.000 0.297 496 I C -0.892 175.299 176.117 0.124 0.000 1.011 496 I CA -0.657 60.730 61.300 0.145 0.000 1.107 496 I CB 2.192 40.276 38.000 0.140 0.000 1.285 496 I HN 0.430 nan 8.210 nan 0.000 0.436 497 I N 4.546 125.211 120.570 0.158 0.000 2.466 497 I HA 0.328 4.498 4.170 0.000 0.000 0.289 497 I C -1.136 175.014 176.117 0.055 0.000 1.026 497 I CA -0.461 60.903 61.300 0.108 0.000 1.078 497 I CB 1.949 40.056 38.000 0.178 0.000 1.249 497 I HN 0.605 nan 8.210 nan 0.000 0.429 498 D N 4.155 124.481 120.400 -0.123 0.000 2.798 498 D HA 0.541 5.181 4.640 0.000 0.000 0.308 498 D C 0.681 176.528 176.300 -0.754 0.000 1.187 498 D CA -0.589 53.193 54.000 -0.364 0.000 1.033 498 D CB 1.003 41.758 40.800 -0.075 0.000 1.445 498 D HN 0.356 nan 8.370 nan 0.000 0.550 499 A N -0.311 122.072 122.820 -0.729 0.000 1.940 499 A HA -0.175 4.145 4.320 0.000 0.000 0.219 499 A C 1.465 179.038 177.584 -0.019 0.000 1.176 499 A CA 2.052 53.833 52.037 -0.426 0.000 0.631 499 A CB -1.049 17.890 19.000 -0.102 0.000 0.814 499 A HN 0.575 nan 8.150 nan 0.000 0.446 500 D N -1.145 119.222 120.400 -0.054 0.000 2.144 500 D HA 0.310 4.951 4.640 0.000 0.000 0.199 500 D C 1.181 177.426 176.300 -0.092 0.000 0.984 500 D CA 1.771 55.759 54.000 -0.019 0.000 0.834 500 D CB -0.078 40.703 40.800 -0.031 0.000 0.955 500 D HN 0.690 nan 8.370 nan 0.000 0.465 501 G N -1.557 107.130 108.800 -0.189 0.000 2.368 501 G HA2 0.406 4.366 3.960 0.000 0.000 0.302 501 G HA3 0.406 4.366 3.960 0.000 0.000 0.302 501 G C -1.505 173.246 174.900 -0.247 0.000 1.329 501 G CA -0.370 44.460 45.100 -0.450 0.000 0.935 501 G HN 0.276 nan 8.290 nan 0.000 0.590 502 A N -0.622 122.053 122.820 -0.241 0.000 2.362 502 A HA 0.720 5.040 4.320 0.000 0.000 0.276 502 A C 0.105 177.661 177.584 -0.046 0.000 1.153 502 A CA -0.173 51.819 52.037 -0.074 0.000 0.813 502 A CB 0.648 19.635 19.000 -0.022 0.000 1.081 502 A HN 1.756 nan 8.150 nan 0.000 0.507 503 V N 2.941 122.852 119.914 -0.006 0.000 2.656 503 V HA 0.283 4.403 4.120 0.000 0.000 0.307 503 V C -0.389 175.718 176.094 0.020 0.000 1.051 503 V CA -1.053 61.248 62.300 0.001 0.000 0.893 503 V CB 1.948 33.770 31.823 -0.002 0.000 0.999 503 V HN 0.880 nan 8.190 nan 0.000 0.426 504 D N 2.209 122.620 120.400 0.018 0.000 2.390 504 D HA 0.241 4.881 4.640 0.000 0.000 0.249 504 D C -0.240 176.068 176.300 0.013 0.000 1.144 504 D CA 0.130 54.142 54.000 0.020 0.000 0.880 504 D CB 2.126 42.938 40.800 0.020 0.000 1.182 504 D HN 0.282 nan 8.370 nan 0.000 0.451 505 V N 5.102 125.024 119.914 0.014 0.000 2.488 505 V HA 0.129 4.249 4.120 0.000 0.000 0.277 505 V C -1.802 174.289 176.094 -0.006 0.000 1.046 505 V CA -1.327 60.975 62.300 0.004 0.000 0.986 505 V CB 0.788 32.615 31.823 0.006 0.000 0.989 505 V HN 0.409 nan 8.190 nan 0.000 0.475 506 P HA 0.050 nan 4.420 nan 0.000 0.267 506 P C 0.911 178.187 177.300 -0.039 0.000 1.200 506 P CA -0.005 63.081 63.100 -0.023 0.000 0.772 506 P CB 0.663 32.345 31.700 -0.029 0.000 0.855 507 E N 1.105 121.282 120.200 -0.037 0.000 2.160 507 E HA -0.190 4.160 4.350 0.000 0.000 0.195 507 E C 1.270 177.771 176.600 -0.164 0.000 0.991 507 E CA 1.546 57.908 56.400 -0.063 0.000 0.810 507 E CB -0.027 29.660 29.700 -0.021 0.000 0.742 507 E HN 0.412 nan 8.360 nan 0.000 0.466 508 S N 0.485 116.103 115.700 -0.136 0.000 2.368 508 S HA -0.195 4.275 4.470 0.000 0.000 0.224 508 S C 1.876 176.373 174.600 -0.172 0.000 1.029 508 S CA 1.275 59.375 58.200 -0.167 0.000 0.988 508 S CB -0.338 62.800 63.200 -0.103 0.000 0.838 508 S HN 0.204 nan 8.310 nan 0.000 0.462 509 R N 1.610 122.039 120.500 -0.119 0.000 2.073 509 R HA 0.078 4.418 4.340 0.000 0.000 0.234 509 R C 2.056 178.287 176.300 -0.114 0.000 1.134 509 R CA 1.382 57.422 56.100 -0.100 0.000 0.952 509 R CB -0.757 29.502 30.300 -0.068 0.000 0.850 509 R HN 0.439 nan 8.270 nan 0.000 0.433 510 I N 0.378 120.878 120.570 -0.118 0.000 2.226 510 I HA -0.225 3.945 4.170 0.000 0.000 0.245 510 I C 2.307 178.317 176.117 -0.178 0.000 1.100 510 I CA 1.260 62.505 61.300 -0.092 0.000 1.374 510 I CB -0.393 37.587 38.000 -0.032 0.000 1.057 510 I HN 0.371 nan 8.210 nan 0.000 0.413 511 A N 0.683 123.240 122.820 -0.438 0.000 1.902 511 A HA -0.263 4.057 4.320 0.000 0.000 0.217 511 A C 2.320 179.707 177.584 -0.327 0.000 1.181 511 A CA 1.926 53.480 52.037 -0.805 0.000 0.623 511 A CB -0.674 17.602 19.000 -1.206 0.000 0.818 511 A HN 0.594 nan 8.150 nan 0.000 0.443 512 E N 0.172 120.238 120.200 -0.223 0.000 2.077 512 E HA -0.190 4.160 4.350 0.000 0.000 0.193 512 E C 1.937 178.488 176.600 -0.082 0.000 0.989 512 E CA 1.306 57.632 56.400 -0.124 0.000 0.800 512 E CB -0.378 29.260 29.700 -0.103 0.000 0.746 512 E HN 0.589 nan 8.360 nan 0.000 0.452 513 L N 0.774 121.951 121.223 -0.076 0.000 2.046 513 L HA -0.160 4.180 4.340 0.000 0.000 0.208 513 L C 2.870 179.718 176.870 -0.036 0.000 1.077 513 L CA 1.217 56.028 54.840 -0.049 0.000 0.747 513 L CB -0.566 41.472 42.059 -0.035 0.000 0.896 513 L HN 0.282 nan 8.230 nan 0.000 0.432 514 A N -0.159 122.663 122.820 0.003 0.000 1.902 514 A HA -0.226 4.094 4.320 0.000 0.000 0.217 514 A C 2.393 179.986 177.584 0.015 0.000 1.181 514 A CA 1.574 53.645 52.037 0.056 0.000 0.623 514 A CB -0.491 18.664 19.000 0.259 0.000 0.818 514 A HN 0.296 nan 8.150 nan 0.000 0.443 515 R N -0.804 119.713 120.500 0.028 0.000 2.075 515 R HA -0.052 4.288 4.340 0.000 0.000 0.232 515 R C 2.488 178.767 176.300 -0.034 0.000 1.126 515 R CA 1.113 57.222 56.100 0.015 0.000 0.963 515 R CB -0.374 29.936 30.300 0.017 0.000 0.858 515 R HN 0.521 nan 8.270 nan 0.000 0.435 516 A N 1.119 123.911 122.820 -0.048 0.000 1.877 516 A HA -0.167 4.153 4.320 0.000 0.000 0.216 516 A C 2.094 179.624 177.584 -0.089 0.000 1.186 516 A CA 1.292 53.295 52.037 -0.058 0.000 0.620 516 A CB -0.519 18.448 19.000 -0.054 0.000 0.822 516 A HN 0.219 nan 8.150 nan 0.000 0.443 517 I N -0.299 120.195 120.570 -0.128 0.000 2.163 517 I HA -0.277 3.893 4.170 0.000 0.000 0.243 517 I C 2.311 178.251 176.117 -0.294 0.000 1.085 517 I CA 1.472 62.638 61.300 -0.224 0.000 1.347 517 I CB -0.395 37.417 38.000 -0.313 0.000 1.044 517 I HN 0.323 nan 8.210 nan 0.000 0.408 518 I N 0.483 120.895 120.570 -0.263 0.000 2.252 518 I HA -0.255 3.915 4.170 0.000 0.000 0.245 518 I C 2.420 178.485 176.117 -0.087 0.000 1.102 518 I CA 1.471 62.658 61.300 -0.189 0.000 1.385 518 I CB -0.433 37.534 38.000 -0.055 0.000 1.064 518 I HN 0.240 nan 8.210 nan 0.000 0.414 519 E N 0.397 120.558 120.200 -0.064 0.000 2.106 519 E HA -0.208 4.142 4.350 0.000 0.000 0.192 519 E C 2.285 178.860 176.600 -0.041 0.000 0.984 519 E CA 1.479 57.857 56.400 -0.037 0.000 0.806 519 E CB -0.102 29.581 29.700 -0.029 0.000 0.750 519 E HN 0.389 nan 8.360 nan 0.000 0.458 520 S N 0.980 116.643 115.700 -0.061 0.000 2.383 520 S HA -0.184 4.286 4.470 0.000 0.000 0.229 520 S C 1.818 176.392 174.600 -0.043 0.000 1.030 520 S CA 1.132 59.300 58.200 -0.053 0.000 1.002 520 S CB -0.092 63.067 63.200 -0.069 0.000 0.829 520 S HN 0.171 nan 8.310 nan 0.000 0.467 521 R N 0.751 121.219 120.500 -0.053 0.000 2.297 521 R HA 0.300 4.640 4.340 0.000 0.000 0.197 521 R C 0.704 177.001 176.300 -0.006 0.000 0.943 521 R CA 0.057 56.141 56.100 -0.026 0.000 1.038 521 R CB 0.047 30.333 30.300 -0.024 0.000 0.957 521 R HN 0.279 nan 8.270 nan 0.000 0.484 522 S N 0.000 115.695 115.700 -0.009 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.201 58.200 0.001 0.000 1.107 522 S CB 0.000 63.201 63.200 0.002 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517