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 1ovl_1_B DATA FIRST_RESID 363 DATA SEQUENCE SLISALVRAH VDSNPAMTSL DYSRFQANPD YQMSGDDTQH IQQFYDLLTG DATA SEQUENCE SXEIIRGWAE KIPGFADLPK ADQDLLFESA FLELFVLRLA YRSNPVEGKL DATA SEQUENCE IFCNGVVLHR LQCVRGFGEW IDSIVEFSSN LQNXNIDISA FSCIAALAXV DATA SEQUENCE TERHGLKEPK RVEELQNKIV NCLKDHVTFN NGGLNRPNYL SKLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPAIIDKLF LDTLPF 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.610 174.600 0.017 0.000 1.055 363 S CA 0.000 58.217 58.200 0.029 0.000 1.107 363 S CB 0.000 63.217 63.200 0.028 0.000 0.593 364 L N 2.932 124.161 121.223 0.012 0.000 2.046 364 L HA 0.338 4.706 4.340 0.048 0.000 0.208 364 L C 2.092 178.956 176.870 -0.009 0.000 1.077 364 L CA 2.202 57.040 54.840 -0.003 0.000 0.747 364 L CB -0.554 41.501 42.059 -0.008 0.000 0.896 364 L HN 0.682 nan 8.230 nan 0.000 0.432 365 I N -1.597 118.968 120.570 -0.008 0.000 2.394 365 I HA -0.256 3.943 4.170 0.048 0.000 0.251 365 I C 2.194 178.307 176.117 -0.006 0.000 1.136 365 I CA 1.135 62.420 61.300 -0.024 0.000 1.425 365 I CB 0.015 37.987 38.000 -0.046 0.000 1.079 365 I HN 0.249 nan 8.210 nan 0.000 0.425 366 S N 0.936 116.644 115.700 0.013 0.000 2.368 366 S HA -0.129 4.370 4.470 0.048 0.000 0.224 366 S C 2.179 176.798 174.600 0.032 0.000 1.029 366 S CA 1.210 59.427 58.200 0.027 0.000 0.988 366 S CB -0.433 62.787 63.200 0.033 0.000 0.838 366 S HN 0.648 nan 8.310 nan 0.000 0.462 367 A N 1.414 124.246 122.820 0.019 0.000 1.902 367 A HA -0.052 4.297 4.320 0.048 0.000 0.217 367 A C 2.019 179.616 177.584 0.022 0.000 1.181 367 A CA 1.223 53.268 52.037 0.014 0.000 0.623 367 A CB -0.659 18.337 19.000 -0.007 0.000 0.818 367 A HN 0.367 nan 8.150 nan 0.000 0.443 368 L N -0.529 120.704 121.223 0.017 0.000 2.083 368 L HA -0.104 4.265 4.340 0.048 0.000 0.209 368 L C 2.570 179.520 176.870 0.133 0.000 1.083 368 L CA 1.330 56.198 54.840 0.046 0.000 0.752 368 L CB -0.815 41.251 42.059 0.011 0.000 0.899 368 L HN 0.214 nan 8.230 nan 0.000 0.433 369 V N -0.739 119.234 119.914 0.100 0.000 2.453 369 V HA -0.224 3.925 4.120 0.048 0.000 0.247 369 V C 2.708 178.913 176.094 0.184 0.000 1.048 369 V CA 1.546 63.933 62.300 0.145 0.000 1.049 369 V CB -0.533 31.340 31.823 0.084 0.000 0.672 369 V HN 0.443 nan 8.190 nan 0.000 0.457 370 R N 0.361 120.937 120.500 0.126 0.000 2.096 370 R HA -0.148 4.221 4.340 0.048 0.000 0.235 370 R C 2.272 178.660 176.300 0.147 0.000 1.127 370 R CA 1.628 57.795 56.100 0.112 0.000 0.968 370 R CB -0.415 29.927 30.300 0.071 0.000 0.861 370 R HN 0.469 nan 8.270 nan 0.000 0.440 371 A N 0.242 123.165 122.820 0.171 0.000 1.858 371 A HA -0.257 4.092 4.320 0.048 0.000 0.216 371 A C 1.995 179.845 177.584 0.444 0.000 1.190 371 A CA 1.925 54.111 52.037 0.247 0.000 0.617 371 A CB -1.020 18.051 19.000 0.119 0.000 0.827 371 A HN 0.660 nan 8.150 nan 0.000 0.443 372 H N -0.263 119.025 119.070 0.364 0.000 2.267 372 H HA -0.120 4.458 4.556 0.037 0.000 0.297 372 H C 1.880 177.310 175.328 0.170 0.000 1.080 372 H CA 2.362 58.565 56.048 0.259 0.000 1.278 372 H CB -0.450 29.450 29.762 0.231 0.000 1.365 372 H HN 0.093 nan 8.280 nan 0.000 0.489 373 V N 0.929 120.908 119.914 0.108 0.000 2.282 373 V HA -0.285 3.864 4.120 0.048 0.000 0.249 373 V C 1.950 178.038 176.094 -0.010 0.000 1.057 373 V CA 2.311 64.623 62.300 0.019 0.000 1.032 373 V CB -0.508 31.377 31.823 0.103 0.000 0.645 373 V HN 0.538 nan 8.190 nan 0.000 0.447 374 D N 0.108 120.538 120.400 0.050 0.000 2.264 374 D HA -0.076 4.593 4.640 0.048 0.000 0.208 374 D C 2.153 178.481 176.300 0.046 0.000 0.966 374 D CA 1.541 55.572 54.000 0.053 0.000 0.864 374 D CB -0.089 40.757 40.800 0.078 0.000 0.933 374 D HN 0.641 nan 8.370 nan 0.000 0.499 375 S N -1.194 114.530 115.700 0.039 0.000 2.557 375 S HA 0.164 4.663 4.470 0.048 0.000 0.223 375 S C 0.366 174.934 174.600 -0.053 0.000 0.969 375 S CA -0.648 57.576 58.200 0.040 0.000 0.927 375 S CB 0.140 63.418 63.200 0.130 0.000 0.806 375 S HN -0.055 nan 8.310 nan 0.000 0.489 376 N N 2.617 121.240 118.700 -0.129 0.000 2.272 376 N HA 0.565 5.333 4.740 0.048 0.000 0.305 376 N C -3.000 172.460 175.510 -0.083 0.000 1.103 376 N CA -1.617 51.340 53.050 -0.155 0.000 0.791 376 N CB 1.549 39.842 38.487 -0.323 0.000 1.356 376 N HN 0.124 nan 8.380 nan 0.000 0.486 377 P HA 0.204 nan 4.420 nan 0.000 0.280 377 P C -1.115 176.166 177.300 -0.032 0.000 1.244 377 P CA -0.379 62.704 63.100 -0.029 0.000 0.784 377 P CB 0.787 32.475 31.700 -0.020 0.000 0.913 378 A N 4.724 127.536 122.820 -0.013 0.000 2.477 378 A HA 0.183 4.532 4.320 0.048 0.000 0.246 378 A C 1.330 178.911 177.584 -0.006 0.000 1.078 378 A CA -0.256 51.776 52.037 -0.007 0.000 0.770 378 A CB -0.280 18.723 19.000 0.005 0.000 1.011 378 A HN 0.493 nan 8.150 nan 0.000 0.494 379 M N 3.201 122.795 119.600 -0.010 0.000 2.804 379 M HA -0.007 4.502 4.480 0.048 0.000 0.208 379 M C 1.357 177.674 176.300 0.027 0.000 1.109 379 M CA 1.288 56.587 55.300 -0.002 0.000 1.029 379 M CB -1.942 30.646 32.600 -0.019 0.000 1.806 379 M HN 0.936 nan 8.290 nan 0.000 0.491 380 T N -5.445 109.125 114.554 0.027 0.000 3.004 380 T HA 0.185 4.563 4.350 0.048 0.000 0.266 380 T C 1.195 175.922 174.700 0.046 0.000 0.986 380 T CA -0.059 62.061 62.100 0.034 0.000 0.902 380 T CB 0.135 69.014 68.868 0.019 0.000 1.118 380 T HN 0.173 nan 8.240 nan 0.000 0.522 381 S N 1.364 117.088 115.700 0.041 0.000 2.572 381 S HA 0.441 4.940 4.470 0.048 0.000 0.228 381 S C 0.408 175.038 174.600 0.049 0.000 0.963 381 S CA -0.487 57.737 58.200 0.041 0.000 0.939 381 S CB -0.262 62.954 63.200 0.027 0.000 0.804 381 S HN 0.495 nan 8.310 nan 0.000 0.480 382 L N 2.927 124.194 121.223 0.073 0.000 2.500 382 L HA 0.155 4.524 4.340 0.048 0.000 0.272 382 L C 0.207 177.137 176.870 0.101 0.000 1.149 382 L CA -0.168 54.697 54.840 0.042 0.000 0.897 382 L CB 0.039 42.167 42.059 0.115 0.000 1.178 382 L HN 0.049 nan 8.230 nan 0.000 0.473 383 D N 3.599 123.992 120.400 -0.011 0.000 2.411 383 D HA 0.067 4.735 4.640 0.048 0.000 0.225 383 D C -0.148 176.151 176.300 -0.001 0.000 1.156 383 D CA -0.228 53.804 54.000 0.055 0.000 0.874 383 D CB 0.434 41.261 40.800 0.044 0.000 1.034 383 D HN 0.242 nan 8.370 nan 0.000 0.502 384 Y N 1.667 121.985 120.300 0.030 0.000 2.676 384 Y HA 0.079 4.657 4.550 0.046 0.000 0.331 384 Y C 2.148 178.119 175.900 0.118 0.000 1.128 384 Y CA -0.245 57.883 58.100 0.047 0.000 1.360 384 Y CB -0.174 38.269 38.460 -0.029 0.000 1.176 384 Y HN 0.353 nan 8.280 nan 0.000 0.518 385 S N -0.156 115.669 115.700 0.209 0.000 2.371 385 S HA -0.059 4.440 4.470 0.048 0.000 0.221 385 S C 1.658 176.355 174.600 0.161 0.000 1.036 385 S CA 0.332 58.630 58.200 0.164 0.000 0.965 385 S CB -0.092 63.173 63.200 0.108 0.000 0.845 385 S HN 0.446 nan 8.310 nan 0.000 0.475 386 R N 0.227 120.818 120.500 0.152 0.000 2.363 386 R HA 0.312 4.680 4.340 0.048 0.000 0.236 386 R C -0.656 175.757 176.300 0.187 0.000 0.966 386 R CA -0.289 55.889 56.100 0.131 0.000 1.100 386 R CB -0.328 30.025 30.300 0.089 0.000 1.125 386 R HN 0.429 nan 8.270 nan 0.000 0.514 387 F N 2.142 122.148 119.950 0.093 0.000 2.445 387 F HA 0.131 4.688 4.527 0.050 0.000 0.359 387 F C -0.016 175.851 175.800 0.112 0.000 1.101 387 F CA -0.504 57.565 58.000 0.115 0.000 1.177 387 F CB 0.733 39.823 39.000 0.150 0.000 1.110 387 F HN -0.126 nan 8.300 nan 0.000 0.522 388 Q N 5.104 124.580 119.800 -0.541 0.000 2.292 388 Q HA 0.615 4.983 4.340 0.048 0.000 0.270 388 Q C -0.786 174.816 176.000 -0.663 0.000 1.024 388 Q CA -0.235 55.317 55.803 -0.418 0.000 0.768 388 Q CB 1.891 30.558 28.738 -0.119 0.000 1.250 388 Q HN 0.730 nan 8.270 nan 0.000 0.447 389 A N 4.047 126.509 122.820 -0.597 0.000 2.343 389 A HA 0.195 4.544 4.320 0.048 0.000 0.223 389 A C 0.435 177.788 177.584 -0.386 0.000 1.214 389 A CA -0.199 51.451 52.037 -0.644 0.000 0.900 389 A CB 0.071 18.772 19.000 -0.498 0.000 0.942 389 A HN 0.655 nan 8.150 nan 0.000 0.507 390 N N 1.127 119.692 118.700 -0.224 0.000 2.420 390 N HA 0.136 4.905 4.740 0.048 0.000 0.262 390 N C -2.101 173.277 175.510 -0.220 0.000 1.144 390 N CA -1.407 51.505 53.050 -0.230 0.000 0.952 390 N CB 1.379 39.696 38.487 -0.283 0.000 1.081 390 N HN -0.060 nan 8.380 nan 0.000 0.480 391 P HA -0.074 nan 4.420 nan 0.000 0.218 391 P C 0.419 177.637 177.300 -0.137 0.000 1.149 391 P CA 1.006 64.017 63.100 -0.148 0.000 0.817 391 P CB 0.421 32.046 31.700 -0.125 0.000 0.785 392 D N -1.265 119.002 120.400 -0.223 0.000 2.084 392 D HA -0.135 4.534 4.640 0.048 0.000 0.196 392 D C 1.018 177.281 176.300 -0.061 0.000 0.985 392 D CA 1.242 55.126 54.000 -0.194 0.000 0.826 392 D CB -1.013 39.588 40.800 -0.331 0.000 0.978 392 D HN 0.238 nan 8.370 nan 0.000 0.456 393 Y N 1.573 121.847 120.300 -0.043 0.000 2.544 393 Y HA 0.059 4.638 4.550 0.047 0.000 0.356 393 Y C 1.818 177.701 175.900 -0.029 0.000 1.173 393 Y CA 0.011 58.092 58.100 -0.032 0.000 1.318 393 Y CB -0.574 37.865 38.460 -0.036 0.000 1.207 393 Y HN -0.024 nan 8.280 nan 0.000 0.490 394 Q N -1.442 118.404 119.800 0.077 0.000 2.462 394 Q HA 0.110 4.478 4.340 0.048 0.000 0.224 394 Q C 1.224 177.213 176.000 -0.018 0.000 0.911 394 Q CA 0.562 56.377 55.803 0.020 0.000 0.925 394 Q CB -0.016 28.704 28.738 -0.030 0.000 1.063 394 Q HN 0.443 nan 8.270 nan 0.000 0.572 395 M N 0.924 120.518 119.600 -0.011 0.000 2.654 395 M HA 0.112 4.621 4.480 0.048 0.000 0.217 395 M C -0.114 176.198 176.300 0.019 0.000 1.183 395 M CA 0.196 55.482 55.300 -0.025 0.000 0.991 395 M CB 0.178 32.766 32.600 -0.021 0.000 1.749 395 M HN -0.223 nan 8.290 nan 0.000 0.475 396 S N 0.419 116.154 115.700 0.058 0.000 2.525 396 S HA 0.696 5.195 4.470 0.048 0.000 0.278 396 S C 0.409 175.079 174.600 0.116 0.000 1.234 396 S CA -0.387 57.860 58.200 0.078 0.000 1.058 396 S CB 0.949 64.200 63.200 0.086 0.000 0.983 396 S HN 0.683 nan 8.310 nan 0.000 0.495 397 G N 3.155 112.012 108.800 0.095 0.000 3.421 397 G HA2 -0.141 3.848 3.960 0.048 0.000 0.656 397 G HA3 -0.141 3.848 3.960 0.048 0.000 0.656 397 G C -0.583 174.408 174.900 0.150 0.000 1.007 397 G CA -0.632 44.538 45.100 0.116 0.000 0.811 397 G HN 0.795 nan 8.290 nan 0.000 0.433 398 D N 1.359 121.818 120.400 0.098 0.000 2.461 398 D HA 0.117 4.786 4.640 0.048 0.000 0.231 398 D C 1.504 177.899 176.300 0.157 0.000 1.208 398 D CA 0.816 54.871 54.000 0.092 0.000 0.879 398 D CB 0.429 41.266 40.800 0.061 0.000 1.220 398 D HN 0.425 nan 8.370 nan 0.000 0.480 399 D N 0.426 120.894 120.400 0.113 0.000 2.182 399 D HA -0.138 4.530 4.640 0.048 0.000 0.201 399 D C 1.778 178.162 176.300 0.141 0.000 0.986 399 D CA 1.503 55.582 54.000 0.132 0.000 0.847 399 D CB -0.107 40.726 40.800 0.055 0.000 0.942 399 D HN 0.410 nan 8.370 nan 0.000 0.467 400 T N 0.788 115.395 114.554 0.089 0.000 2.594 400 T HA -0.311 4.068 4.350 0.048 0.000 0.266 400 T C 1.847 176.577 174.700 0.050 0.000 1.070 400 T CA 1.733 63.871 62.100 0.062 0.000 1.166 400 T CB -0.470 68.428 68.868 0.050 0.000 0.862 400 T HN 0.319 nan 8.240 nan 0.000 0.436 401 Q N -0.437 119.385 119.800 0.038 0.000 2.181 401 Q HA -0.164 4.205 4.340 0.048 0.000 0.205 401 Q C 2.184 178.113 176.000 -0.118 0.000 0.980 401 Q CA 1.711 57.482 55.803 -0.052 0.000 0.862 401 Q CB -0.215 28.457 28.738 -0.109 0.000 0.905 401 Q HN 0.720 nan 8.270 nan 0.000 0.429 402 H N -0.456 118.621 119.070 0.011 0.000 2.415 402 H HA 0.050 4.634 4.556 0.048 0.000 0.297 402 H C 1.792 177.114 175.328 -0.011 0.000 1.048 402 H CA 0.953 57.012 56.048 0.018 0.000 1.365 402 H CB 0.176 29.952 29.762 0.024 0.000 1.421 402 H HN 0.137 nan 8.280 nan 0.000 0.533 403 I N 0.277 120.876 120.570 0.048 0.000 2.315 403 I HA -0.236 3.962 4.170 0.048 0.000 0.248 403 I C 2.222 178.174 176.117 -0.275 0.000 1.117 403 I CA 0.923 62.141 61.300 -0.135 0.000 1.404 403 I CB -0.102 37.816 38.000 -0.137 0.000 1.071 403 I HN 0.291 nan 8.210 nan 0.000 0.419 404 Q N 0.584 120.331 119.800 -0.087 0.000 2.079 404 Q HA -0.258 4.111 4.340 0.048 0.000 0.200 404 Q C 2.098 178.107 176.000 0.015 0.000 0.974 404 Q CA 1.617 57.428 55.803 0.013 0.000 0.840 404 Q CB -0.291 28.477 28.738 0.051 0.000 0.898 404 Q HN 0.553 nan 8.270 nan 0.000 0.430 405 Q N -0.731 119.071 119.800 0.003 0.000 2.135 405 Q HA -0.179 4.190 4.340 0.048 0.000 0.204 405 Q C 1.923 177.953 176.000 0.051 0.000 0.981 405 Q CA 1.298 57.110 55.803 0.015 0.000 0.856 405 Q CB -0.195 28.545 28.738 0.003 0.000 0.902 405 Q HN 0.300 nan 8.270 nan 0.000 0.425 406 F N 0.195 120.059 119.950 -0.142 0.000 2.075 406 F HA -0.250 4.306 4.527 0.048 0.000 0.297 406 F C 1.521 177.223 175.800 -0.163 0.000 1.113 406 F CA 1.478 59.328 58.000 -0.250 0.000 1.218 406 F CB -0.706 38.041 39.000 -0.422 0.000 0.984 406 F HN 0.117 nan 8.300 nan 0.000 0.472 407 Y N 1.131 121.308 120.300 -0.205 0.000 2.165 407 Y HA -0.217 4.361 4.550 0.047 0.000 0.286 407 Y C 2.503 178.268 175.900 -0.225 0.000 1.155 407 Y CA 1.345 59.260 58.100 -0.307 0.000 1.164 407 Y CB -1.422 36.967 38.460 -0.119 0.000 0.978 407 Y HN 0.152 nan 8.280 nan 0.000 0.513 408 D N -0.268 120.156 120.400 0.041 0.000 2.117 408 D HA -0.128 4.541 4.640 0.048 0.000 0.198 408 D C 2.397 178.697 176.300 0.000 0.000 0.982 408 D CA 0.909 54.920 54.000 0.019 0.000 0.828 408 D CB -0.487 40.329 40.800 0.025 0.000 0.967 408 D HN 0.286 nan 8.370 nan 0.000 0.464 409 L N 0.346 121.551 121.223 -0.029 0.000 2.042 409 L HA -0.158 4.211 4.340 0.048 0.000 0.210 409 L C 2.566 179.490 176.870 0.089 0.000 1.076 409 L CA 0.696 55.558 54.840 0.037 0.000 0.749 409 L CB -0.314 41.731 42.059 -0.023 0.000 0.893 409 L HN 0.046 nan 8.230 nan 0.000 0.432 410 L N -0.646 120.468 121.223 -0.182 0.000 2.005 410 L HA -0.194 4.175 4.340 0.048 0.000 0.207 410 L C 2.843 179.718 176.870 0.008 0.000 1.072 410 L CA 1.991 56.650 54.840 -0.303 0.000 0.744 410 L CB -0.926 40.860 42.059 -0.454 0.000 0.895 410 L HN 0.443 nan 8.230 nan 0.000 0.433 411 T N -3.321 111.211 114.554 -0.037 0.000 2.915 411 T HA -0.082 4.297 4.350 0.048 0.000 0.269 411 T C 1.895 176.631 174.700 0.060 0.000 1.071 411 T CA 0.904 62.986 62.100 -0.029 0.000 1.132 411 T CB -0.782 68.056 68.868 -0.051 0.000 0.878 411 T HN 0.389 nan 8.240 nan 0.000 0.479 412 G N 1.245 110.109 108.800 0.106 0.000 2.432 412 G HA2 0.039 4.028 3.960 0.048 0.000 0.219 412 G HA3 0.039 4.028 3.960 0.048 0.000 0.219 412 G C 0.891 175.925 174.900 0.224 0.000 1.135 412 G CA 0.514 45.700 45.100 0.142 0.000 0.767 412 G HN 0.588 nan 8.290 nan 0.000 0.550 416 I N 1.962 122.669 120.570 0.229 0.000 2.099 416 I HA -0.218 3.981 4.170 0.048 0.000 0.239 416 I C 2.533 178.830 176.117 0.299 0.000 1.066 416 I CA 1.723 63.158 61.300 0.225 0.000 1.324 416 I CB -0.919 37.207 38.000 0.210 0.000 1.037 416 I HN 0.175 nan 8.210 nan 0.000 0.401 417 I N 0.101 120.923 120.570 0.420 0.000 2.361 417 I HA -0.258 3.941 4.170 0.048 0.000 0.251 417 I C 2.790 179.285 176.117 0.631 0.000 1.133 417 I CA 0.935 62.563 61.300 0.547 0.000 1.413 417 I CB -0.409 37.955 38.000 0.606 0.000 1.073 417 I HN 0.235 nan 8.210 nan 0.000 0.424 418 R N 1.086 121.823 120.500 0.394 0.000 2.115 418 R HA -0.112 4.256 4.340 0.048 0.000 0.230 418 R C 2.288 178.564 176.300 -0.040 0.000 1.111 418 R CA 1.403 57.379 56.100 -0.207 0.000 0.976 418 R CB -0.357 29.686 30.300 -0.428 0.000 0.870 418 R HN 0.414 nan 8.270 nan 0.000 0.445 419 G N -0.004 108.857 108.800 0.102 0.000 2.408 419 G HA2 -0.302 3.687 3.960 0.048 0.000 0.217 419 G HA3 -0.302 3.687 3.960 0.048 0.000 0.217 419 G C 1.155 176.129 174.900 0.123 0.000 1.150 419 G CA 0.564 45.717 45.100 0.089 0.000 0.776 419 G HN 0.572 nan 8.290 nan 0.000 0.542 420 W N 1.857 123.173 121.300 0.026 0.000 2.355 420 W HA 0.107 4.789 4.660 0.037 0.000 0.309 420 W C 2.604 179.100 176.519 -0.039 0.000 1.206 420 W CA 2.135 59.491 57.345 0.019 0.000 1.284 420 W CB -0.285 29.209 29.460 0.058 0.000 1.145 420 W HN 0.223 nan 8.180 nan 0.000 0.502 421 A N 0.620 123.314 122.820 -0.210 0.000 1.940 421 A HA -0.248 4.101 4.320 0.048 0.000 0.219 421 A C 1.811 179.079 177.584 -0.526 0.000 1.176 421 A CA 1.981 53.592 52.037 -0.710 0.000 0.631 421 A CB -0.868 17.916 19.000 -0.359 0.000 0.814 421 A HN 0.557 nan 8.150 nan 0.000 0.446 422 E N -0.529 119.558 120.200 -0.188 0.000 2.347 422 E HA -0.087 4.291 4.350 0.048 0.000 0.196 422 E C 1.022 177.578 176.600 -0.073 0.000 1.008 422 E CA 0.576 56.961 56.400 -0.024 0.000 0.852 422 E CB 0.018 29.711 29.700 -0.011 0.000 0.783 422 E HN 0.303 nan 8.360 nan 0.000 0.505 423 K N 0.535 120.832 120.400 -0.171 0.000 2.444 423 K HA 0.158 4.507 4.320 0.048 0.000 0.193 423 K C 0.412 176.882 176.600 -0.217 0.000 1.024 423 K CA 0.082 56.282 56.287 -0.145 0.000 1.077 423 K CB 0.235 32.679 32.500 -0.093 0.000 0.833 423 K HN 0.159 nan 8.250 nan 0.000 0.517 424 I N 3.587 123.955 120.570 -0.337 0.000 2.322 424 I HA 0.087 4.286 4.170 0.048 0.000 0.292 424 I C -2.205 173.841 176.117 -0.118 0.000 1.060 424 I CA -2.175 58.928 61.300 -0.329 0.000 1.309 424 I CB 0.657 38.311 38.000 -0.577 0.000 1.415 424 I HN -0.258 nan 8.210 nan 0.000 0.492 425 P HA -0.016 nan 4.420 nan 0.000 0.260 425 P C 0.899 178.202 177.300 0.004 0.000 1.172 425 P CA 0.867 63.951 63.100 -0.026 0.000 0.760 425 P CB 0.544 32.228 31.700 -0.027 0.000 0.773 426 G N 2.726 111.539 108.800 0.022 0.000 2.284 426 G HA2 -0.388 3.601 3.960 0.048 0.000 0.230 426 G HA3 -0.388 3.601 3.960 0.048 0.000 0.230 426 G C 0.930 175.868 174.900 0.063 0.000 1.021 426 G CA 0.190 45.308 45.100 0.030 0.000 0.619 426 G HN 0.466 nan 8.290 nan 0.000 0.510 427 F N 2.465 122.365 119.950 -0.084 0.000 2.043 427 F HA 0.091 4.648 4.527 0.049 0.000 0.297 427 F C 2.840 178.600 175.800 -0.066 0.000 1.121 427 F CA 2.908 60.858 58.000 -0.084 0.000 1.199 427 F CB -0.724 38.199 39.000 -0.128 0.000 0.968 427 F HN 0.455 nan 8.300 nan 0.000 0.478 428 A N -0.612 122.184 122.820 -0.039 0.000 2.131 428 A HA -0.187 4.162 4.320 0.048 0.000 0.220 428 A C 1.819 179.321 177.584 -0.136 0.000 1.158 428 A CA 1.828 53.788 52.037 -0.129 0.000 0.665 428 A CB -0.874 18.102 19.000 -0.039 0.000 0.795 428 A HN 0.505 nan 8.150 nan 0.000 0.460 429 D N -0.464 119.876 120.400 -0.099 0.000 2.347 429 D HA 0.096 4.765 4.640 0.048 0.000 0.215 429 D C 0.535 176.770 176.300 -0.109 0.000 0.976 429 D CA 0.248 54.199 54.000 -0.082 0.000 0.884 429 D CB 0.016 40.788 40.800 -0.047 0.000 0.915 429 D HN 0.407 nan 8.370 nan 0.000 0.526 430 L N 1.299 122.417 121.223 -0.174 0.000 2.436 430 L HA 0.214 4.582 4.340 0.048 0.000 0.265 430 L C -2.070 174.688 176.870 -0.187 0.000 1.168 430 L CA -1.797 52.932 54.840 -0.184 0.000 0.815 430 L CB 0.170 42.071 42.059 -0.263 0.000 1.109 430 L HN -0.340 nan 8.230 nan 0.000 0.462 431 P HA -0.066 nan 4.420 nan 0.000 0.262 431 P C -0.008 177.207 177.300 -0.141 0.000 1.182 431 P CA 0.074 63.107 63.100 -0.112 0.000 0.761 431 P CB 0.540 32.191 31.700 -0.081 0.000 0.795 432 K N 4.788 125.116 120.400 -0.120 0.000 2.160 432 K HA -0.218 4.131 4.320 0.048 0.000 0.206 432 K C 1.704 178.248 176.600 -0.092 0.000 1.047 432 K CA 2.190 58.406 56.287 -0.119 0.000 0.930 432 K CB -0.949 31.502 32.500 -0.082 0.000 0.720 432 K HN 0.452 nan 8.250 nan 0.000 0.450 433 A N 0.213 122.992 122.820 -0.068 0.000 1.968 433 A HA -0.085 4.264 4.320 0.048 0.000 0.217 433 A C 1.604 179.167 177.584 -0.035 0.000 1.169 433 A CA 1.745 53.758 52.037 -0.040 0.000 0.638 433 A CB -0.459 18.522 19.000 -0.032 0.000 0.812 433 A HN 0.414 nan 8.150 nan 0.000 0.446 434 D N -0.365 119.996 120.400 -0.065 0.000 2.123 434 D HA -0.100 4.569 4.640 0.048 0.000 0.200 434 D C 2.181 178.446 176.300 -0.059 0.000 0.976 434 D CA 1.235 55.204 54.000 -0.052 0.000 0.831 434 D CB -0.294 40.462 40.800 -0.074 0.000 0.974 434 D HN 0.559 nan 8.370 nan 0.000 0.469 435 Q N 0.284 119.961 119.800 -0.206 0.000 2.061 435 Q HA -0.162 4.207 4.340 0.048 0.000 0.204 435 Q C 1.347 177.415 176.000 0.113 0.000 0.984 435 Q CA 1.294 56.889 55.803 -0.348 0.000 0.846 435 Q CB -0.015 28.368 28.738 -0.593 0.000 0.902 435 Q HN 0.325 nan 8.270 nan 0.000 0.421 436 D N 0.540 120.984 120.400 0.074 0.000 2.144 436 D HA -0.122 4.547 4.640 0.048 0.000 0.200 436 D C 1.819 178.233 176.300 0.190 0.000 0.978 436 D CA 0.669 54.769 54.000 0.166 0.000 0.833 436 D CB -0.122 40.728 40.800 0.084 0.000 0.961 436 D HN 0.188 nan 8.370 nan 0.000 0.470 437 L N 0.349 121.645 121.223 0.121 0.000 2.109 437 L HA -0.080 4.288 4.340 0.048 0.000 0.207 437 L C 2.267 179.224 176.870 0.146 0.000 1.086 437 L CA 0.665 55.566 54.840 0.101 0.000 0.760 437 L CB -0.047 42.046 42.059 0.056 0.000 0.910 437 L HN 0.020 nan 8.230 nan 0.000 0.437 438 L N -1.361 119.990 121.223 0.213 0.000 2.027 438 L HA -0.251 4.118 4.340 0.048 0.000 0.206 438 L C 2.468 179.526 176.870 0.313 0.000 1.074 438 L CA 1.249 56.248 54.840 0.266 0.000 0.745 438 L CB -0.586 41.703 42.059 0.383 0.000 0.898 438 L HN 0.237 nan 8.230 nan 0.000 0.433 439 F N 1.222 121.335 119.950 0.272 0.000 2.084 439 F HA -0.196 4.359 4.527 0.047 0.000 0.296 439 F C 2.419 178.353 175.800 0.224 0.000 1.111 439 F CA 1.673 59.827 58.000 0.256 0.000 1.224 439 F CB -0.224 38.946 39.000 0.283 0.000 0.991 439 F HN 0.045 nan 8.300 nan 0.000 0.471 440 E N -0.382 119.861 120.200 0.071 0.000 2.110 440 E HA -0.178 4.201 4.350 0.048 0.000 0.193 440 E C 2.248 178.816 176.600 -0.054 0.000 0.988 440 E CA 1.519 57.880 56.400 -0.065 0.000 0.804 440 E CB -0.335 29.389 29.700 0.039 0.000 0.745 440 E HN 0.329 nan 8.360 nan 0.000 0.458 441 S N 0.271 115.972 115.700 0.003 0.000 2.428 441 S HA -0.016 4.482 4.470 0.048 0.000 0.230 441 S C 1.836 176.432 174.600 -0.007 0.000 1.014 441 S CA 0.852 59.048 58.200 -0.006 0.000 0.957 441 S CB 0.214 63.427 63.200 0.021 0.000 0.784 441 S HN 0.348 nan 8.310 nan 0.000 0.499 442 A N -0.045 122.778 122.820 0.004 0.000 2.288 442 A HA 0.368 4.717 4.320 0.048 0.000 0.216 442 A C 1.431 178.988 177.584 -0.044 0.000 1.199 442 A CA -0.349 51.691 52.037 0.004 0.000 0.891 442 A CB -0.510 18.529 19.000 0.064 0.000 0.923 442 A HN 0.395 nan 8.150 nan 0.000 0.500 443 F N 0.870 120.665 119.950 -0.260 0.000 2.063 443 F HA -0.277 4.278 4.527 0.047 0.000 0.298 443 F C 1.842 177.606 175.800 -0.060 0.000 1.105 443 F CA 2.206 60.026 58.000 -0.301 0.000 1.215 443 F CB -0.096 38.596 39.000 -0.513 0.000 0.972 443 F HN 0.229 nan 8.300 nan 0.000 0.483 444 L N 0.550 121.671 121.223 -0.170 0.000 2.083 444 L HA -0.201 4.168 4.340 0.048 0.000 0.209 444 L C 2.139 178.991 176.870 -0.029 0.000 1.083 444 L CA 2.175 56.943 54.840 -0.119 0.000 0.752 444 L CB -0.992 41.102 42.059 0.058 0.000 0.899 444 L HN 0.380 nan 8.230 nan 0.000 0.433 445 E N -0.350 119.824 120.200 -0.044 0.000 2.072 445 E HA -0.203 4.176 4.350 0.048 0.000 0.190 445 E C 2.331 178.888 176.600 -0.071 0.000 0.982 445 E CA 0.902 57.284 56.400 -0.030 0.000 0.803 445 E CB -0.068 29.612 29.700 -0.033 0.000 0.755 445 E HN 0.478 nan 8.360 nan 0.000 0.453 446 L N 0.304 121.446 121.223 -0.135 0.000 1.989 446 L HA -0.190 4.179 4.340 0.048 0.000 0.211 446 L C 2.495 179.252 176.870 -0.189 0.000 1.071 446 L CA 1.256 55.975 54.840 -0.201 0.000 0.749 446 L CB -0.533 41.390 42.059 -0.227 0.000 0.890 446 L HN 0.134 nan 8.230 nan 0.000 0.431 447 F N 0.504 120.204 119.950 -0.416 0.000 2.091 447 F HA -0.252 4.304 4.527 0.050 0.000 0.299 447 F C 2.255 177.978 175.800 -0.128 0.000 1.103 447 F CA 1.855 59.664 58.000 -0.318 0.000 1.228 447 F CB -0.268 38.452 39.000 -0.468 0.000 0.984 447 F HN -0.241 nan 8.300 nan 0.000 0.477 448 V N 0.233 120.201 119.914 0.091 0.000 2.358 448 V HA -0.247 3.901 4.120 0.048 0.000 0.246 448 V C 2.268 178.322 176.094 -0.067 0.000 1.047 448 V CA 1.641 63.943 62.300 0.004 0.000 1.035 448 V CB -0.779 31.088 31.823 0.073 0.000 0.658 448 V HN 0.448 nan 8.190 nan 0.000 0.452 449 L N 0.347 121.561 121.223 -0.015 0.000 1.994 449 L HA -0.127 4.241 4.340 0.048 0.000 0.208 449 L C 2.611 179.590 176.870 0.181 0.000 1.071 449 L CA 1.923 56.849 54.840 0.144 0.000 0.745 449 L CB -0.594 41.524 42.059 0.099 0.000 0.892 449 L HN 0.150 nan 8.230 nan 0.000 0.431 450 R N -0.925 119.608 120.500 0.054 0.000 2.096 450 R HA -0.169 4.200 4.340 0.048 0.000 0.235 450 R C 2.162 178.392 176.300 -0.116 0.000 1.127 450 R CA 1.622 57.754 56.100 0.055 0.000 0.968 450 R CB -0.722 29.520 30.300 -0.097 0.000 0.861 450 R HN 0.357 nan 8.270 nan 0.000 0.440 451 L N 0.503 121.550 121.223 -0.292 0.000 2.056 451 L HA -0.041 4.328 4.340 0.048 0.000 0.207 451 L C 2.142 178.838 176.870 -0.290 0.000 1.078 451 L CA 1.969 56.549 54.840 -0.434 0.000 0.749 451 L CB -0.561 41.108 42.059 -0.650 0.000 0.901 451 L HN 0.120 nan 8.230 nan 0.000 0.433 452 A N -1.704 121.043 122.820 -0.121 0.000 1.968 452 A HA -0.219 4.130 4.320 0.048 0.000 0.217 452 A C 2.220 179.777 177.584 -0.045 0.000 1.169 452 A CA 1.481 53.504 52.037 -0.023 0.000 0.638 452 A CB -0.994 18.159 19.000 0.256 0.000 0.812 452 A HN 0.626 nan 8.150 nan 0.000 0.446 453 Y N 1.150 121.322 120.300 -0.214 0.000 2.286 453 Y HA -0.111 4.463 4.550 0.041 0.000 0.293 453 Y C 2.427 178.108 175.900 -0.365 0.000 1.124 453 Y CA 1.783 59.642 58.100 -0.402 0.000 1.178 453 Y CB -0.133 37.754 38.460 -0.955 0.000 1.010 453 Y HN 0.444 nan 8.280 nan 0.000 0.536 454 R N -0.470 119.843 120.500 -0.311 0.000 2.276 454 R HA 0.200 4.568 4.340 0.048 0.000 0.196 454 R C 0.688 176.802 176.300 -0.311 0.000 0.961 454 R CA 0.455 56.351 56.100 -0.340 0.000 1.024 454 R CB -0.343 29.821 30.300 -0.227 0.000 0.940 454 R HN 0.061 nan 8.270 nan 0.000 0.480 455 S N 1.246 116.762 115.700 -0.307 0.000 2.641 455 S HA 0.067 4.566 4.470 0.048 0.000 0.261 455 S C -0.080 174.376 174.600 -0.241 0.000 1.257 455 S CA -0.604 57.422 58.200 -0.290 0.000 0.983 455 S CB 0.720 63.728 63.200 -0.321 0.000 0.990 455 S HN 0.298 nan 8.310 nan 0.000 0.572 456 N N 1.831 120.409 118.700 -0.203 0.000 2.898 456 N HA 0.258 5.026 4.740 0.048 0.000 0.245 456 N C -1.879 173.549 175.510 -0.136 0.000 1.185 456 N CA -2.265 50.691 53.050 -0.157 0.000 0.879 456 N CB 0.864 39.278 38.487 -0.122 0.000 1.157 456 N HN 0.190 nan 8.380 nan 0.000 0.503 457 P HA -0.171 nan 4.420 nan 0.000 0.216 457 P C 1.393 178.641 177.300 -0.087 0.000 1.150 457 P CA 0.911 63.939 63.100 -0.120 0.000 0.843 457 P CB 0.549 32.181 31.700 -0.114 0.000 0.787 458 V N 0.888 120.759 119.914 -0.072 0.000 2.332 458 V HA -0.199 3.949 4.120 0.048 0.000 0.248 458 V C 2.272 178.354 176.094 -0.019 0.000 1.055 458 V CA 2.011 64.284 62.300 -0.044 0.000 1.038 458 V CB -1.322 30.476 31.823 -0.041 0.000 0.651 458 V HN 0.190 nan 8.190 nan 0.000 0.450 459 E N -0.409 119.781 120.200 -0.017 0.000 2.479 459 E HA 0.256 4.635 4.350 0.048 0.000 0.193 459 E C 1.451 178.086 176.600 0.058 0.000 1.049 459 E CA 0.469 56.894 56.400 0.041 0.000 0.870 459 E CB 0.254 29.979 29.700 0.041 0.000 0.944 459 E HN 0.639 nan 8.360 nan 0.000 0.492 460 G N 2.388 111.152 108.800 -0.060 0.000 2.221 460 G HA2 -0.322 3.667 3.960 0.048 0.000 0.265 460 G HA3 -0.322 3.667 3.960 0.048 0.000 0.265 460 G C -0.204 174.531 174.900 -0.274 0.000 1.041 460 G CA 0.260 45.224 45.100 -0.227 0.000 0.807 460 G HN 0.134 nan 8.290 nan 0.000 0.502 461 K N -0.005 120.322 120.400 -0.121 0.000 2.265 461 K HA 0.576 4.925 4.320 0.048 0.000 0.267 461 K C 0.030 176.522 176.600 -0.179 0.000 0.994 461 K CA -0.927 55.312 56.287 -0.080 0.000 0.860 461 K CB 1.510 33.949 32.500 -0.102 0.000 1.099 461 K HN 0.018 nan 8.250 nan 0.000 0.448 462 L N 5.006 126.124 121.223 -0.176 0.000 2.295 462 L HA 0.509 4.877 4.340 0.048 0.000 0.285 462 L C -0.104 176.544 176.870 -0.371 0.000 1.035 462 L CA -0.433 54.191 54.840 -0.359 0.000 0.806 462 L CB 0.974 42.798 42.059 -0.392 0.000 1.214 462 L HN 0.607 nan 8.230 nan 0.000 0.426 463 I N 3.570 123.828 120.570 -0.521 0.000 2.411 463 I HA 0.318 4.517 4.170 0.048 0.000 0.284 463 I C -0.383 175.443 176.117 -0.485 0.000 1.012 463 I CA -0.427 60.654 61.300 -0.365 0.000 1.119 463 I CB 1.396 39.223 38.000 -0.288 0.000 1.261 463 I HN 0.276 nan 8.210 nan 0.000 0.448 464 F N 3.520 123.398 119.950 -0.120 0.000 2.370 464 F HA 0.186 4.742 4.527 0.048 0.000 0.319 464 F C 1.635 177.382 175.800 -0.089 0.000 1.129 464 F CA -0.408 57.529 58.000 -0.105 0.000 1.109 464 F CB 0.517 39.528 39.000 0.018 0.000 1.262 464 F HN 0.450 nan 8.300 nan 0.000 0.534 465 C N 0.758 120.114 119.300 0.093 0.000 2.385 465 C HA -0.191 4.298 4.460 0.048 0.000 0.306 465 C C 1.750 176.798 174.990 0.097 0.000 1.433 465 C CA 1.640 60.692 59.018 0.056 0.000 1.796 465 C CB -2.587 25.219 27.740 0.111 0.000 1.749 465 C HN 0.863 nan 8.230 nan 0.000 0.565 466 N N -1.567 117.216 118.700 0.139 0.000 2.159 466 N HA 0.275 5.044 4.740 0.048 0.000 0.217 466 N C 1.117 176.671 175.510 0.073 0.000 1.223 466 N CA 0.721 53.834 53.050 0.106 0.000 0.896 466 N CB 0.496 39.056 38.487 0.122 0.000 1.064 466 N HN 0.322 nan 8.380 nan 0.000 0.518 467 G N 0.566 109.399 108.800 0.055 0.000 2.195 467 G HA2 -0.266 3.723 3.960 0.048 0.000 0.246 467 G HA3 -0.266 3.723 3.960 0.048 0.000 0.246 467 G C -0.010 174.886 174.900 -0.008 0.000 0.984 467 G CA 0.139 45.242 45.100 0.006 0.000 0.633 467 G HN 0.199 nan 8.290 nan 0.000 0.525 468 V N 1.460 121.418 119.914 0.074 0.000 2.572 468 V HA 0.413 4.562 4.120 0.048 0.000 0.291 468 V C 0.816 176.969 176.094 0.098 0.000 1.039 468 V CA -0.047 62.300 62.300 0.080 0.000 1.055 468 V CB 1.630 33.518 31.823 0.109 0.000 0.969 468 V HN 0.352 nan 8.190 nan 0.000 0.482 469 V N 6.717 126.604 119.914 -0.045 0.000 2.334 469 V HA 0.429 4.578 4.120 0.048 0.000 0.281 469 V C -0.213 176.003 176.094 0.203 0.000 1.016 469 V CA -0.545 61.690 62.300 -0.108 0.000 0.832 469 V CB 1.171 32.598 31.823 -0.659 0.000 0.999 469 V HN 0.492 nan 8.190 nan 0.000 0.439 470 L N 3.206 124.628 121.223 0.332 0.000 2.333 470 L HA 0.596 4.965 4.340 0.048 0.000 0.269 470 L C -0.120 177.021 176.870 0.451 0.000 1.010 470 L CA -0.685 54.413 54.840 0.429 0.000 0.818 470 L CB 1.502 43.755 42.059 0.324 0.000 1.306 470 L HN 0.701 nan 8.230 nan 0.000 0.430 471 H N 1.271 120.508 119.070 0.278 0.000 2.546 471 H HA 0.220 4.805 4.556 0.048 0.000 0.365 471 H C 1.142 176.512 175.328 0.070 0.000 1.220 471 H CA 0.074 56.242 56.048 0.201 0.000 1.386 471 H CB 1.165 30.855 29.762 -0.120 0.000 1.510 471 H HN 0.425 nan 8.280 nan 0.000 0.591 472 R N 2.465 122.654 120.500 -0.517 0.000 2.083 472 R HA -0.107 4.261 4.340 0.048 0.000 0.237 472 R C 1.905 178.182 176.300 -0.039 0.000 1.137 472 R CA 1.758 57.694 56.100 -0.273 0.000 0.951 472 R CB -0.652 29.443 30.300 -0.341 0.000 0.851 472 R HN 0.784 nan 8.270 nan 0.000 0.434 473 L N 0.793 122.130 121.223 0.191 0.000 2.349 473 L HA -0.199 4.170 4.340 0.048 0.000 0.220 473 L C 2.351 179.269 176.870 0.080 0.000 1.130 473 L CA 1.313 56.252 54.840 0.165 0.000 0.791 473 L CB -0.282 41.901 42.059 0.206 0.000 0.918 473 L HN 0.314 nan 8.230 nan 0.000 0.444 474 Q N -1.494 118.369 119.800 0.105 0.000 2.297 474 Q HA -0.051 4.318 4.340 0.048 0.000 0.203 474 Q C 2.343 178.420 176.000 0.129 0.000 0.931 474 Q CA 1.014 56.881 55.803 0.105 0.000 0.885 474 Q CB -0.000 28.826 28.738 0.147 0.000 0.991 474 Q HN 0.522 nan 8.270 nan 0.000 0.498 475 C N 0.294 119.649 119.300 0.093 0.000 2.456 475 C HA 0.001 4.490 4.460 0.048 0.000 0.279 475 C C 2.565 177.629 174.990 0.124 0.000 1.427 475 C CA 0.015 59.094 59.018 0.103 0.000 1.778 475 C CB -0.801 26.825 27.740 -0.189 0.000 1.842 475 C HN 0.367 nan 8.230 nan 0.000 0.531 476 V N 1.826 121.765 119.914 0.041 0.000 2.490 476 V HA -0.157 3.992 4.120 0.048 0.000 0.250 476 V C 2.595 178.686 176.094 -0.004 0.000 1.061 476 V CA 1.762 64.075 62.300 0.022 0.000 1.064 476 V CB -0.468 31.349 31.823 -0.009 0.000 0.670 476 V HN 0.479 nan 8.190 nan 0.000 0.461 477 R N 0.261 120.737 120.500 -0.041 0.000 2.096 477 R HA -0.039 4.329 4.340 0.048 0.000 0.235 477 R C 2.237 178.520 176.300 -0.029 0.000 1.127 477 R CA 1.576 57.609 56.100 -0.111 0.000 0.968 477 R CB -1.177 28.883 30.300 -0.400 0.000 0.861 477 R HN 0.606 nan 8.270 nan 0.000 0.440 478 G N -0.540 108.297 108.800 0.062 0.000 2.556 478 G HA2 -0.094 3.895 3.960 0.048 0.000 0.209 478 G HA3 -0.094 3.895 3.960 0.048 0.000 0.209 478 G C 1.139 175.781 174.900 -0.430 0.000 1.159 478 G CA -0.209 44.861 45.100 -0.051 0.000 0.828 478 G HN 0.107 nan 8.290 nan 0.000 0.553 479 F N 1.453 121.169 119.950 -0.389 0.000 2.259 479 F HA 0.299 4.854 4.527 0.047 0.000 0.298 479 F C 1.982 177.667 175.800 -0.192 0.000 1.088 479 F CA 0.860 58.607 58.000 -0.421 0.000 1.358 479 F CB -0.221 38.761 39.000 -0.029 0.000 1.040 479 F HN 0.430 nan 8.300 nan 0.000 0.505 480 G N 0.169 108.997 108.800 0.046 0.000 2.698 480 G HA2 -0.249 3.740 3.960 0.048 0.000 0.225 480 G HA3 -0.249 3.740 3.960 0.048 0.000 0.225 480 G C 0.605 175.558 174.900 0.088 0.000 1.345 480 G CA -0.098 45.003 45.100 0.002 0.000 0.871 480 G HN 0.262 nan 8.290 nan 0.000 0.540 481 E N -0.884 119.349 120.200 0.054 0.000 2.331 481 E HA -0.134 4.245 4.350 0.048 0.000 0.199 481 E C 1.893 178.600 176.600 0.178 0.000 1.008 481 E CA 1.402 57.848 56.400 0.078 0.000 0.843 481 E CB 0.025 29.750 29.700 0.042 0.000 0.761 481 E HN 0.507 nan 8.360 nan 0.000 0.507 482 W N 1.649 122.966 121.300 0.029 0.000 2.331 482 W HA -0.207 4.482 4.660 0.048 0.000 0.291 482 W C 1.833 178.412 176.519 0.101 0.000 1.214 482 W CA 0.896 58.289 57.345 0.080 0.000 1.228 482 W CB -0.337 29.198 29.460 0.126 0.000 1.135 482 W HN 0.064 nan 8.180 nan 0.000 0.537 483 I N 1.110 121.729 120.570 0.081 0.000 2.567 483 I HA -0.267 3.931 4.170 0.048 0.000 0.257 483 I C 1.812 177.843 176.117 -0.142 0.000 1.184 483 I CA 1.941 63.140 61.300 -0.168 0.000 1.451 483 I CB -0.513 37.385 38.000 -0.171 0.000 1.089 483 I HN -0.097 nan 8.210 nan 0.000 0.441 484 D N -0.662 119.715 120.400 -0.038 0.000 2.213 484 D HA -0.048 4.621 4.640 0.048 0.000 0.205 484 D C 2.248 178.547 176.300 -0.002 0.000 0.961 484 D CA 1.045 55.029 54.000 -0.026 0.000 0.853 484 D CB 0.057 40.862 40.800 0.008 0.000 0.967 484 D HN 0.281 nan 8.370 nan 0.000 0.496 485 S N 0.640 116.366 115.700 0.043 0.000 2.402 485 S HA -0.007 4.491 4.470 0.048 0.000 0.229 485 S C 2.169 176.796 174.600 0.044 0.000 1.021 485 S CA 0.296 58.551 58.200 0.093 0.000 0.974 485 S CB 0.103 63.433 63.200 0.217 0.000 0.800 485 S HN 0.249 nan 8.310 nan 0.000 0.484 486 I N 0.884 121.387 120.570 -0.112 0.000 2.233 486 I HA -0.105 4.093 4.170 0.048 0.000 0.243 486 I C 2.085 178.172 176.117 -0.051 0.000 1.093 486 I CA 0.870 62.072 61.300 -0.164 0.000 1.380 486 I CB -0.330 37.409 38.000 -0.435 0.000 1.067 486 I HN 0.138 nan 8.210 nan 0.000 0.413 487 V N 0.851 120.705 119.914 -0.099 0.000 2.490 487 V HA -0.283 3.866 4.120 0.048 0.000 0.250 487 V C 2.444 178.518 176.094 -0.032 0.000 1.061 487 V CA 2.033 64.279 62.300 -0.089 0.000 1.064 487 V CB -0.654 31.100 31.823 -0.115 0.000 0.670 487 V HN 0.505 nan 8.190 nan 0.000 0.461 488 E N -0.252 119.954 120.200 0.010 0.000 2.106 488 E HA -0.253 4.126 4.350 0.048 0.000 0.192 488 E C 2.094 178.728 176.600 0.056 0.000 0.984 488 E CA 1.349 57.767 56.400 0.029 0.000 0.806 488 E CB -0.194 29.539 29.700 0.054 0.000 0.750 488 E HN 0.567 nan 8.360 nan 0.000 0.458 489 F N 0.866 120.795 119.950 -0.035 0.000 2.186 489 F HA -0.142 4.413 4.527 0.047 0.000 0.299 489 F C 2.525 178.305 175.800 -0.032 0.000 1.090 489 F CA 1.632 59.620 58.000 -0.019 0.000 1.307 489 F CB -0.475 38.519 39.000 -0.010 0.000 1.019 489 F HN 0.018 nan 8.300 nan 0.000 0.489 490 S N -1.142 114.564 115.700 0.010 0.000 2.368 490 S HA -0.210 4.289 4.470 0.048 0.000 0.224 490 S C 2.387 176.897 174.600 -0.150 0.000 1.029 490 S CA 1.559 59.705 58.200 -0.090 0.000 0.988 490 S CB -0.866 62.288 63.200 -0.078 0.000 0.838 490 S HN 0.508 nan 8.310 nan 0.000 0.462 491 S N 1.424 117.056 115.700 -0.114 0.000 2.356 491 S HA -0.108 4.390 4.470 0.048 0.000 0.223 491 S C 1.857 176.383 174.600 -0.123 0.000 1.032 491 S CA 1.566 59.704 58.200 -0.103 0.000 1.005 491 S CB -0.710 62.448 63.200 -0.069 0.000 0.867 491 S HN 0.652 nan 8.310 nan 0.000 0.449 492 N N 1.301 119.906 118.700 -0.159 0.000 2.142 492 N HA -0.044 4.725 4.740 0.048 0.000 0.186 492 N C 1.692 177.072 175.510 -0.217 0.000 1.023 492 N CA 1.060 54.007 53.050 -0.172 0.000 0.852 492 N CB -0.799 37.578 38.487 -0.183 0.000 0.998 492 N HN 0.367 nan 8.380 nan 0.000 0.424 493 L N 1.571 122.586 121.223 -0.346 0.000 2.046 493 L HA -0.147 4.222 4.340 0.048 0.000 0.208 493 L C 2.053 178.862 176.870 -0.102 0.000 1.077 493 L CA 1.709 56.383 54.840 -0.277 0.000 0.747 493 L CB -0.417 41.432 42.059 -0.350 0.000 0.896 493 L HN 0.147 nan 8.230 nan 0.000 0.432 494 Q N -0.599 119.134 119.800 -0.111 0.000 2.297 494 Q HA -0.054 4.315 4.340 0.048 0.000 0.204 494 Q C 0.489 176.455 176.000 -0.057 0.000 0.962 494 Q CA 0.096 55.846 55.803 -0.087 0.000 0.879 494 Q CB 0.015 28.670 28.738 -0.139 0.000 0.947 494 Q HN 0.564 nan 8.270 nan 0.000 0.462 498 I N 1.835 122.535 120.570 0.217 0.000 2.618 498 I HA -0.069 4.130 4.170 0.048 0.000 0.284 498 I C 0.799 177.076 176.117 0.267 0.000 1.146 498 I CA 0.078 61.537 61.300 0.265 0.000 1.425 498 I CB 0.279 38.420 38.000 0.235 0.000 1.383 498 I HN 0.208 nan 8.210 nan 0.000 0.562 499 D N 5.306 125.848 120.400 0.237 0.000 2.383 499 D HA 0.059 4.728 4.640 0.048 0.000 0.248 499 D C 1.055 177.463 176.300 0.180 0.000 1.170 499 D CA -0.466 53.658 54.000 0.206 0.000 0.977 499 D CB 1.081 42.010 40.800 0.215 0.000 1.120 499 D HN 0.568 nan 8.370 nan 0.000 0.481 500 I N -0.098 120.561 120.570 0.147 0.000 2.286 500 I HA -0.292 3.906 4.170 0.048 0.000 0.248 500 I C 1.629 177.738 176.117 -0.013 0.000 1.115 500 I CA 1.165 62.518 61.300 0.089 0.000 1.392 500 I CB -0.037 38.032 38.000 0.115 0.000 1.065 500 I HN 0.362 nan 8.210 nan 0.000 0.418 501 S N 1.080 116.729 115.700 -0.084 0.000 2.356 501 S HA -0.171 4.328 4.470 0.048 0.000 0.223 501 S C 2.159 176.606 174.600 -0.254 0.000 1.032 501 S CA 1.374 59.413 58.200 -0.268 0.000 1.005 501 S CB -0.493 62.300 63.200 -0.677 0.000 0.867 501 S HN 0.687 nan 8.310 nan 0.000 0.449 502 A N 0.880 123.605 122.820 -0.158 0.000 1.877 502 A HA -0.058 4.290 4.320 0.048 0.000 0.216 502 A C 1.930 179.453 177.584 -0.102 0.000 1.186 502 A CA 1.442 53.458 52.037 -0.036 0.000 0.620 502 A CB -0.905 18.187 19.000 0.154 0.000 0.822 502 A HN 0.513 nan 8.150 nan 0.000 0.443 503 F N 1.445 121.238 119.950 -0.262 0.000 2.171 503 F HA -0.149 4.402 4.527 0.039 0.000 0.300 503 F C 2.362 177.929 175.800 -0.388 0.000 1.090 503 F CA 1.814 59.534 58.000 -0.466 0.000 1.293 503 F CB -0.117 38.279 39.000 -1.007 0.000 1.013 503 F HN 0.193 nan 8.300 nan 0.000 0.486 504 S N -0.839 114.670 115.700 -0.320 0.000 2.447 504 S HA -0.176 4.323 4.470 0.048 0.000 0.233 504 S C 2.088 176.589 174.600 -0.166 0.000 1.006 504 S CA 1.127 59.198 58.200 -0.216 0.000 0.957 504 S CB -0.831 62.353 63.200 -0.026 0.000 0.773 504 S HN 0.539 nan 8.310 nan 0.000 0.507 505 C N 1.124 120.310 119.300 -0.191 0.000 2.505 505 C HA 0.160 4.649 4.460 0.048 0.000 0.279 505 C C 2.423 177.313 174.990 -0.167 0.000 1.316 505 C CA -0.130 58.808 59.018 -0.132 0.000 1.720 505 C CB -1.058 26.618 27.740 -0.108 0.000 2.050 505 C HN 0.482 nan 8.230 nan 0.000 0.493 506 I N 1.987 122.388 120.570 -0.282 0.000 2.226 506 I HA -0.148 4.051 4.170 0.048 0.000 0.245 506 I C 2.771 178.698 176.117 -0.316 0.000 1.100 506 I CA 1.878 63.004 61.300 -0.290 0.000 1.374 506 I CB -1.740 36.055 38.000 -0.343 0.000 1.057 506 I HN 0.255 nan 8.210 nan 0.000 0.413 507 A N 1.092 123.594 122.820 -0.529 0.000 1.865 507 A HA -0.187 4.162 4.320 0.048 0.000 0.217 507 A C 2.600 180.238 177.584 0.091 0.000 1.191 507 A CA 2.367 54.168 52.037 -0.393 0.000 0.623 507 A CB -0.967 17.690 19.000 -0.572 0.000 0.826 507 A HN 0.411 nan 8.150 nan 0.000 0.444 508 A N -0.452 122.501 122.820 0.221 0.000 1.908 508 A HA -0.088 4.261 4.320 0.048 0.000 0.218 508 A C 2.099 179.726 177.584 0.072 0.000 1.181 508 A CA 1.631 53.785 52.037 0.195 0.000 0.627 508 A CB -0.640 18.374 19.000 0.024 0.000 0.818 508 A HN 0.495 nan 8.150 nan 0.000 0.445 509 L N -0.830 120.398 121.223 0.009 0.000 2.465 509 L HA 0.049 4.418 4.340 0.048 0.000 0.224 509 L C 1.761 178.640 176.870 0.015 0.000 1.145 509 L CA 0.107 54.947 54.840 -0.001 0.000 0.834 509 L CB -0.630 41.410 42.059 -0.031 0.000 0.944 509 L HN 0.451 nan 8.230 nan 0.000 0.451 513 T N 1.269 115.867 114.554 0.073 0.000 2.821 513 T HA 0.447 4.826 4.350 0.048 0.000 0.306 513 T C -0.979 173.755 174.700 0.058 0.000 1.313 513 T CA -0.356 61.776 62.100 0.053 0.000 1.012 513 T CB 2.302 71.197 68.868 0.044 0.000 1.298 513 T HN 0.769 nan 8.240 nan 0.000 0.502 514 E N 1.815 122.044 120.200 0.048 0.000 2.529 514 E HA 0.120 4.499 4.350 0.048 0.000 0.259 514 E C -0.625 176.012 176.600 0.063 0.000 0.966 514 E CA 0.238 56.669 56.400 0.053 0.000 0.937 514 E CB 0.377 30.107 29.700 0.051 0.000 0.923 514 E HN 0.255 nan 8.360 nan 0.000 0.468 515 R N 3.162 123.703 120.500 0.069 0.000 2.564 515 R HA 0.200 4.569 4.340 0.048 0.000 0.284 515 R C -1.220 175.136 176.300 0.095 0.000 1.031 515 R CA -0.952 55.196 56.100 0.079 0.000 0.904 515 R CB 1.147 31.486 30.300 0.066 0.000 1.199 515 R HN 0.616 nan 8.270 nan 0.000 0.443 516 H N 0.054 119.130 119.070 0.010 0.000 2.764 516 H HA 0.321 4.906 4.556 0.048 0.000 0.341 516 H C 1.217 176.549 175.328 0.007 0.000 1.072 516 H CA 2.075 58.128 56.048 0.009 0.000 1.444 516 H CB 0.753 30.520 29.762 0.009 0.000 1.458 516 H HN 0.898 nan 8.280 nan 0.000 0.572 517 G N 3.573 112.220 108.800 -0.254 0.000 2.130 517 G HA2 -0.235 3.753 3.960 0.048 0.000 0.216 517 G HA3 -0.235 3.753 3.960 0.048 0.000 0.216 517 G C -0.565 174.285 174.900 -0.083 0.000 0.999 517 G CA -0.072 44.947 45.100 -0.135 0.000 0.686 517 G HN 0.616 nan 8.290 nan 0.000 0.515 518 L N 0.539 121.707 121.223 -0.091 0.000 2.305 518 L HA 0.622 4.991 4.340 0.048 0.000 0.281 518 L C 1.614 178.448 176.870 -0.060 0.000 1.085 518 L CA -0.570 54.241 54.840 -0.050 0.000 0.813 518 L CB 0.924 42.968 42.059 -0.026 0.000 1.157 518 L HN -0.013 nan 8.230 nan 0.000 0.436 519 K N 2.521 122.892 120.400 -0.047 0.000 2.002 519 K HA -0.042 4.307 4.320 0.048 0.000 0.209 519 K C -0.143 176.431 176.600 -0.043 0.000 1.048 519 K CA 1.459 57.718 56.287 -0.047 0.000 0.930 519 K CB 0.107 32.581 32.500 -0.043 0.000 0.714 519 K HN 0.615 nan 8.250 nan 0.000 0.438 520 E N 0.910 121.087 120.200 -0.038 0.000 2.683 520 E HA 0.110 4.489 4.350 0.048 0.000 0.224 520 E C -1.994 174.592 176.600 -0.023 0.000 1.046 520 E CA -1.393 54.989 56.400 -0.031 0.000 0.811 520 E CB 1.301 30.982 29.700 -0.032 0.000 1.296 520 E HN 0.034 nan 8.360 nan 0.000 0.421 521 P HA -0.186 nan 4.420 nan 0.000 0.222 521 P C 1.223 178.522 177.300 -0.001 0.000 1.147 521 P CA 0.765 63.860 63.100 -0.008 0.000 0.790 521 P CB 0.499 32.191 31.700 -0.013 0.000 0.780 522 K N 0.139 120.536 120.400 -0.006 0.000 2.155 522 K HA -0.037 4.312 4.320 0.048 0.000 0.203 522 K C 2.227 178.826 176.600 -0.001 0.000 1.052 522 K CA 0.671 56.956 56.287 -0.002 0.000 0.948 522 K CB -0.138 32.359 32.500 -0.005 0.000 0.728 522 K HN 0.002 nan 8.250 nan 0.000 0.448 523 R N 0.272 120.768 120.500 -0.006 0.000 2.075 523 R HA -0.041 4.327 4.340 0.048 0.000 0.232 523 R C 2.338 178.641 176.300 0.004 0.000 1.126 523 R CA 0.785 56.881 56.100 -0.007 0.000 0.963 523 R CB -0.876 29.413 30.300 -0.019 0.000 0.858 523 R HN 0.014 nan 8.270 nan 0.000 0.435 524 V N 1.384 121.305 119.914 0.011 0.000 2.295 524 V HA -0.222 3.926 4.120 0.048 0.000 0.246 524 V C 2.478 178.590 176.094 0.030 0.000 1.049 524 V CA 1.872 64.191 62.300 0.032 0.000 1.024 524 V CB -0.518 31.330 31.823 0.042 0.000 0.648 524 V HN 0.400 nan 8.190 nan 0.000 0.447 525 E N 0.018 120.230 120.200 0.021 0.000 2.130 525 E HA -0.286 4.093 4.350 0.048 0.000 0.196 525 E C 2.174 178.783 176.600 0.014 0.000 0.998 525 E CA 1.786 58.196 56.400 0.018 0.000 0.806 525 E CB -0.044 29.664 29.700 0.014 0.000 0.738 525 E HN 0.715 nan 8.360 nan 0.000 0.459 526 E N 0.390 120.597 120.200 0.011 0.000 2.072 526 E HA -0.138 4.240 4.350 0.048 0.000 0.190 526 E C 2.297 178.903 176.600 0.010 0.000 0.982 526 E CA 0.548 56.953 56.400 0.008 0.000 0.803 526 E CB -0.060 29.642 29.700 0.005 0.000 0.755 526 E HN 0.320 nan 8.360 nan 0.000 0.453 527 L N 1.155 122.387 121.223 0.016 0.000 2.083 527 L HA -0.238 4.130 4.340 0.048 0.000 0.209 527 L C 2.722 179.601 176.870 0.014 0.000 1.083 527 L CA 1.299 56.151 54.840 0.020 0.000 0.752 527 L CB -0.194 41.889 42.059 0.041 0.000 0.899 527 L HN 0.245 nan 8.230 nan 0.000 0.433 528 Q N 0.135 119.946 119.800 0.018 0.000 2.050 528 Q HA -0.243 4.125 4.340 0.048 0.000 0.202 528 Q C 1.776 177.777 176.000 0.002 0.000 0.980 528 Q CA 2.218 58.028 55.803 0.012 0.000 0.840 528 Q CB -0.069 28.679 28.738 0.018 0.000 0.898 528 Q HN 0.623 nan 8.270 nan 0.000 0.424 529 N N 0.077 118.779 118.700 0.003 0.000 2.104 529 N HA -0.180 4.589 4.740 0.048 0.000 0.190 529 N C 1.797 177.303 175.510 -0.006 0.000 1.024 529 N CA 1.011 54.060 53.050 -0.001 0.000 0.853 529 N CB -0.075 38.413 38.487 0.002 0.000 1.008 529 N HN 0.158 nan 8.380 nan 0.000 0.424 530 K N 1.146 121.544 120.400 -0.004 0.000 2.063 530 K HA -0.111 4.238 4.320 0.048 0.000 0.208 530 K C 1.889 178.479 176.600 -0.015 0.000 1.048 530 K CA 1.100 57.383 56.287 -0.007 0.000 0.928 530 K CB -0.013 32.485 32.500 -0.003 0.000 0.713 530 K HN 0.168 nan 8.250 nan 0.000 0.442 531 I N 0.152 120.711 120.570 -0.017 0.000 2.286 531 I HA -0.234 3.964 4.170 0.048 0.000 0.245 531 I C 2.176 178.275 176.117 -0.031 0.000 1.104 531 I CA 0.642 61.926 61.300 -0.027 0.000 1.397 531 I CB -0.150 37.833 38.000 -0.029 0.000 1.072 531 I HN -0.034 nan 8.210 nan 0.000 0.417 532 V N 1.365 121.264 119.914 -0.025 0.000 2.287 532 V HA -0.332 3.817 4.120 0.048 0.000 0.248 532 V C 2.012 178.088 176.094 -0.030 0.000 1.053 532 V CA 2.405 64.689 62.300 -0.026 0.000 1.027 532 V CB -0.959 30.853 31.823 -0.018 0.000 0.646 532 V HN 0.484 nan 8.190 nan 0.000 0.447 533 N N -0.849 117.834 118.700 -0.028 0.000 2.223 533 N HA -0.230 4.539 4.740 0.048 0.000 0.185 533 N C 1.932 177.406 175.510 -0.060 0.000 1.016 533 N CA 1.481 54.509 53.050 -0.037 0.000 0.863 533 N CB -0.279 38.194 38.487 -0.024 0.000 0.983 533 N HN 0.632 nan 8.380 nan 0.000 0.429 534 C N 0.567 119.838 119.300 -0.050 0.000 2.440 534 C HA 0.042 4.530 4.460 0.048 0.000 0.278 534 C C 2.482 177.435 174.990 -0.062 0.000 1.295 534 C CA 0.212 59.195 59.018 -0.058 0.000 1.738 534 C CB -1.068 26.647 27.740 -0.040 0.000 1.987 534 C HN 0.437 nan 8.230 nan 0.000 0.492 535 L N 1.341 122.538 121.223 -0.044 0.000 2.156 535 L HA 0.045 4.413 4.340 0.048 0.000 0.208 535 L C 2.522 179.392 176.870 -0.000 0.000 1.095 535 L CA 1.914 56.748 54.840 -0.011 0.000 0.770 535 L CB -0.881 41.166 42.059 -0.020 0.000 0.914 535 L HN 0.282 nan 8.230 nan 0.000 0.439 536 K N -0.410 119.963 120.400 -0.046 0.000 2.097 536 K HA -0.122 4.226 4.320 0.048 0.000 0.205 536 K C 1.721 178.220 176.600 -0.168 0.000 1.050 536 K CA 1.404 57.653 56.287 -0.063 0.000 0.938 536 K CB -0.195 32.272 32.500 -0.056 0.000 0.718 536 K HN 0.365 nan 8.250 nan 0.000 0.442 537 D N -0.041 120.182 120.400 -0.295 0.000 2.117 537 D HA -0.170 4.498 4.640 0.048 0.000 0.197 537 D C 1.854 177.707 176.300 -0.745 0.000 0.987 537 D CA 1.264 54.809 54.000 -0.759 0.000 0.829 537 D CB -0.318 39.981 40.800 -0.835 0.000 0.961 537 D HN 0.289 nan 8.370 nan 0.000 0.460 538 H N 0.929 119.772 119.070 -0.378 0.000 2.290 538 H HA -0.096 4.490 4.556 0.050 0.000 0.298 538 H C 1.991 177.278 175.328 -0.069 0.000 1.087 538 H CA 1.802 57.757 56.048 -0.156 0.000 1.291 538 H CB -0.380 29.347 29.762 -0.059 0.000 1.369 538 H HN -0.097 nan 8.280 nan 0.000 0.492 539 V N -0.089 119.759 119.914 -0.109 0.000 2.295 539 V HA -0.281 3.868 4.120 0.048 0.000 0.246 539 V C 2.483 178.522 176.094 -0.093 0.000 1.049 539 V CA 2.327 64.563 62.300 -0.106 0.000 1.024 539 V CB -0.888 30.972 31.823 0.061 0.000 0.648 539 V HN 0.572 nan 8.190 nan 0.000 0.447 540 T N 0.152 114.660 114.554 -0.077 0.000 2.777 540 T HA -0.108 4.271 4.350 0.048 0.000 0.266 540 T C 1.718 176.516 174.700 0.164 0.000 1.040 540 T CA 1.403 63.511 62.100 0.013 0.000 1.141 540 T CB -0.337 68.533 68.868 0.003 0.000 0.868 540 T HN 0.292 nan 8.240 nan 0.000 0.444 541 F N 2.006 121.930 119.950 -0.043 0.000 2.216 541 F HA 0.057 4.607 4.527 0.039 0.000 0.300 541 F C 2.058 177.813 175.800 -0.075 0.000 1.085 541 F CA 0.248 58.223 58.000 -0.042 0.000 1.326 541 F CB -1.014 37.976 39.000 -0.016 0.000 1.027 541 F HN 0.142 nan 8.300 nan 0.000 0.497 542 N N -0.143 118.586 118.700 0.048 0.000 2.449 542 N HA -0.080 4.689 4.740 0.048 0.000 0.191 542 N C 0.677 176.160 175.510 -0.044 0.000 1.161 542 N CA 0.332 53.352 53.050 -0.050 0.000 0.863 542 N CB -0.518 37.849 38.487 -0.201 0.000 0.980 542 N HN 0.399 nan 8.380 nan 0.000 0.458 543 N N -0.515 118.180 118.700 -0.008 0.000 2.365 543 N HA 0.109 4.878 4.740 0.048 0.000 0.257 543 N C 0.120 175.635 175.510 0.008 0.000 1.287 543 N CA 0.072 53.111 53.050 -0.017 0.000 0.882 543 N CB 0.279 38.748 38.487 -0.029 0.000 1.250 543 N HN 0.061 nan 8.380 nan 0.000 0.507 544 G N 0.352 109.163 108.800 0.018 0.000 2.198 544 G HA2 -0.261 3.728 3.960 0.048 0.000 0.260 544 G HA3 -0.261 3.728 3.960 0.048 0.000 0.260 544 G C 0.851 175.769 174.900 0.030 0.000 1.025 544 G CA 0.235 45.342 45.100 0.012 0.000 0.769 544 G HN 0.811 nan 8.290 nan 0.000 0.507 545 G N -2.088 106.761 108.800 0.081 0.000 2.176 545 G HA2 -0.179 3.810 3.960 0.048 0.000 0.253 545 G HA3 -0.179 3.810 3.960 0.048 0.000 0.253 545 G C 0.293 175.244 174.900 0.086 0.000 0.979 545 G CA 0.525 45.693 45.100 0.112 0.000 0.641 545 G HN 1.428 nan 8.290 nan 0.000 0.530 546 L N 2.154 123.410 121.223 0.056 0.000 2.272 546 L HA 0.415 4.784 4.340 0.048 0.000 0.289 546 L C 0.762 177.651 176.870 0.032 0.000 1.032 546 L CA -1.164 53.698 54.840 0.037 0.000 0.810 546 L CB 1.082 43.153 42.059 0.019 0.000 1.205 546 L HN 0.395 nan 8.230 nan 0.000 0.422 547 N N 3.723 122.442 118.700 0.033 0.000 2.288 547 N HA 0.115 4.883 4.740 0.048 0.000 0.237 547 N C -0.463 175.064 175.510 0.029 0.000 1.311 547 N CA -0.206 52.861 53.050 0.028 0.000 0.909 547 N CB 0.583 39.086 38.487 0.027 0.000 1.167 547 N HN 0.510 nan 8.380 nan 0.000 0.476 548 R N -0.187 120.342 120.500 0.047 0.000 2.639 548 R HA 0.242 4.611 4.340 0.048 0.000 0.273 548 R C -1.739 174.619 176.300 0.096 0.000 1.732 548 R CA -1.221 54.920 56.100 0.069 0.000 1.586 548 R CB 1.592 31.937 30.300 0.074 0.000 1.263 548 R HN 0.543 nan 8.270 nan 0.000 0.615 549 P HA -0.190 nan 4.420 nan 0.000 0.218 549 P C 0.211 177.542 177.300 0.052 0.000 1.148 549 P CA 1.391 64.520 63.100 0.048 0.000 0.822 549 P CB 0.391 32.110 31.700 0.032 0.000 0.784 550 N N -1.344 117.397 118.700 0.068 0.000 2.207 550 N HA -0.140 4.629 4.740 0.048 0.000 0.182 550 N C 2.007 177.570 175.510 0.088 0.000 1.020 550 N CA 0.475 53.564 53.050 0.064 0.000 0.858 550 N CB -0.693 37.831 38.487 0.062 0.000 0.991 550 N HN 0.115 nan 8.380 nan 0.000 0.427 551 Y N 1.612 121.912 120.300 0.000 0.000 2.145 551 Y HA -0.166 4.410 4.550 0.045 0.000 0.286 551 Y C 2.173 178.074 175.900 0.002 0.000 1.145 551 Y CA 1.200 59.300 58.100 0.001 0.000 1.148 551 Y CB -0.206 38.254 38.460 0.000 0.000 0.981 551 Y HN 0.066 nan 8.280 nan 0.000 0.507 552 L N -0.050 121.181 121.223 0.014 0.000 2.013 552 L HA -0.271 4.098 4.340 0.048 0.000 0.212 552 L C 2.599 179.404 176.870 -0.109 0.000 1.073 552 L CA 2.446 57.243 54.840 -0.071 0.000 0.753 552 L CB -0.920 41.147 42.059 0.013 0.000 0.890 552 L HN 0.528 nan 8.230 nan 0.000 0.432 553 S N -0.902 114.764 115.700 -0.057 0.000 2.423 553 S HA -0.236 4.263 4.470 0.048 0.000 0.231 553 S C 1.879 176.435 174.600 -0.074 0.000 1.014 553 S CA 1.245 59.416 58.200 -0.049 0.000 0.965 553 S CB -0.216 62.974 63.200 -0.017 0.000 0.785 553 S HN 0.319 nan 8.310 nan 0.000 0.495 554 K N 0.938 121.272 120.400 -0.110 0.000 2.103 554 K HA 0.173 4.522 4.320 0.048 0.000 0.204 554 K C 1.911 178.403 176.600 -0.180 0.000 1.052 554 K CA 0.798 57.012 56.287 -0.122 0.000 0.945 554 K CB -0.632 31.797 32.500 -0.118 0.000 0.722 554 K HN 0.328 nan 8.250 nan 0.000 0.443 555 L N 0.167 121.214 121.223 -0.293 0.000 2.027 555 L HA -0.015 4.354 4.340 0.048 0.000 0.206 555 L C 1.712 178.495 176.870 -0.145 0.000 1.074 555 L CA 1.459 56.130 54.840 -0.283 0.000 0.745 555 L CB -0.561 41.258 42.059 -0.401 0.000 0.898 555 L HN 0.175 nan 8.230 nan 0.000 0.433 556 L N -0.350 120.805 121.223 -0.114 0.000 2.291 556 L HA 0.025 4.393 4.340 0.048 0.000 0.214 556 L C 2.391 179.242 176.870 -0.031 0.000 1.120 556 L CA 1.582 56.384 54.840 -0.063 0.000 0.799 556 L CB -1.640 40.389 42.059 -0.050 0.000 0.925 556 L HN 0.353 nan 8.230 nan 0.000 0.446 557 G N -1.506 107.275 108.800 -0.033 0.000 2.598 557 G HA2 -0.170 3.819 3.960 0.048 0.000 0.215 557 G HA3 -0.170 3.819 3.960 0.048 0.000 0.215 557 G C 1.688 176.609 174.900 0.034 0.000 1.131 557 G CA 0.083 45.182 45.100 -0.002 0.000 0.785 557 G HN 0.180 nan 8.290 nan 0.000 0.539 558 K N 0.068 120.487 120.400 0.032 0.000 2.365 558 K HA 0.165 4.513 4.320 0.048 0.000 0.199 558 K C 2.303 179.014 176.600 0.186 0.000 1.045 558 K CA 0.168 56.528 56.287 0.122 0.000 0.962 558 K CB -0.110 32.428 32.500 0.064 0.000 0.759 558 K HN 0.366 nan 8.250 nan 0.000 0.469 559 L N 0.510 121.785 121.223 0.086 0.000 2.044 559 L HA -0.110 4.259 4.340 0.048 0.000 0.205 559 L C -0.699 176.203 176.870 0.052 0.000 1.075 559 L CA 1.190 56.065 54.840 0.059 0.000 0.747 559 L CB -1.368 40.703 42.059 0.019 0.000 0.903 559 L HN 0.032 nan 8.230 nan 0.000 0.435 560 P HA -0.154 nan 4.420 nan 0.000 0.217 560 P C 1.263 178.597 177.300 0.056 0.000 1.150 560 P CA 1.215 64.340 63.100 0.042 0.000 0.832 560 P CB 0.057 31.780 31.700 0.038 0.000 0.787 561 E N -0.778 119.484 120.200 0.104 0.000 2.077 561 E HA -0.187 4.192 4.350 0.048 0.000 0.193 561 E C 1.871 178.498 176.600 0.045 0.000 0.989 561 E CA 0.823 57.311 56.400 0.147 0.000 0.800 561 E CB -0.692 29.189 29.700 0.302 0.000 0.746 561 E HN 0.121 nan 8.360 nan 0.000 0.452 562 L N 1.173 122.390 121.223 -0.011 0.000 2.046 562 L HA -0.145 4.224 4.340 0.048 0.000 0.208 562 L C 2.336 179.132 176.870 -0.124 0.000 1.077 562 L CA 1.683 56.362 54.840 -0.267 0.000 0.747 562 L CB -0.277 41.693 42.059 -0.149 0.000 0.896 562 L HN -0.125 nan 8.230 nan 0.000 0.432 563 R N -1.074 119.402 120.500 -0.040 0.000 2.073 563 R HA -0.131 4.238 4.340 0.048 0.000 0.234 563 R C 2.132 178.427 176.300 -0.009 0.000 1.134 563 R CA 2.147 58.236 56.100 -0.019 0.000 0.952 563 R CB -0.656 29.642 30.300 -0.003 0.000 0.850 563 R HN 0.431 nan 8.270 nan 0.000 0.433 564 T N 1.234 115.791 114.554 0.005 0.000 2.746 564 T HA -0.106 4.273 4.350 0.048 0.000 0.267 564 T C 1.647 176.369 174.700 0.037 0.000 1.039 564 T CA 1.156 63.269 62.100 0.022 0.000 1.142 564 T CB -0.236 68.657 68.868 0.041 0.000 0.866 564 T HN 0.175 nan 8.240 nan 0.000 0.444 565 L N 0.681 121.924 121.223 0.034 0.000 2.042 565 L HA -0.137 4.231 4.340 0.048 0.000 0.210 565 L C 2.165 179.186 176.870 0.252 0.000 1.076 565 L CA 1.564 56.477 54.840 0.121 0.000 0.749 565 L CB -0.514 41.514 42.059 -0.052 0.000 0.893 565 L HN 0.385 nan 8.230 nan 0.000 0.432 566 C N -0.437 118.948 119.300 0.142 0.000 2.456 566 C HA -0.072 4.417 4.460 0.048 0.000 0.279 566 C C 2.762 177.697 174.990 -0.092 0.000 1.427 566 C CA 0.996 60.093 59.018 0.131 0.000 1.778 566 C CB -1.172 26.632 27.740 0.106 0.000 1.842 566 C HN 0.703 nan 8.230 nan 0.000 0.531 567 T N -0.967 113.541 114.554 -0.076 0.000 2.915 567 T HA -0.252 4.127 4.350 0.048 0.000 0.269 567 T C 1.681 176.269 174.700 -0.186 0.000 1.071 567 T CA 1.516 63.551 62.100 -0.109 0.000 1.132 567 T CB -0.417 68.424 68.868 -0.046 0.000 0.878 567 T HN 0.674 nan 8.240 nan 0.000 0.479 568 Q N 1.026 120.675 119.800 -0.252 0.000 2.297 568 Q HA 0.094 4.463 4.340 0.048 0.000 0.204 568 Q C 2.358 177.794 176.000 -0.940 0.000 0.962 568 Q CA 1.226 56.792 55.803 -0.395 0.000 0.879 568 Q CB -0.633 27.989 28.738 -0.194 0.000 0.947 568 Q HN 0.680 nan 8.270 nan 0.000 0.462 569 G N 0.475 108.464 108.800 -1.352 0.000 2.430 569 G HA2 -0.130 3.859 3.960 0.048 0.000 0.216 569 G HA3 -0.130 3.859 3.960 0.048 0.000 0.216 569 G C 1.285 175.857 174.900 -0.546 0.000 1.146 569 G CA 0.173 44.220 45.100 -1.755 0.000 0.793 569 G HN 0.296 nan 8.290 nan 0.000 0.537 570 L N -0.047 121.002 121.223 -0.291 0.000 2.217 570 L HA -0.049 4.320 4.340 0.048 0.000 0.211 570 L C 3.037 180.009 176.870 0.170 0.000 1.107 570 L CA 0.798 55.643 54.840 0.009 0.000 0.783 570 L CB -0.269 41.733 42.059 -0.094 0.000 0.919 570 L HN 0.295 nan 8.230 nan 0.000 0.442 571 Q N -0.519 119.300 119.800 0.032 0.000 2.172 571 Q HA -0.191 4.178 4.340 0.048 0.000 0.200 571 Q C 2.174 178.277 176.000 0.171 0.000 0.964 571 Q CA 0.838 56.736 55.803 0.159 0.000 0.855 571 Q CB -0.038 28.744 28.738 0.073 0.000 0.918 571 Q HN 0.236 nan 8.270 nan 0.000 0.444 572 R N 1.374 121.887 120.500 0.021 0.000 2.090 572 R HA -0.040 4.329 4.340 0.048 0.000 0.228 572 R C 1.727 178.140 176.300 0.188 0.000 1.110 572 R CA 1.255 57.386 56.100 0.051 0.000 0.973 572 R CB -0.302 29.965 30.300 -0.054 0.000 0.869 572 R HN 0.230 nan 8.270 nan 0.000 0.440 573 I N -0.361 120.343 120.570 0.224 0.000 2.353 573 I HA -0.164 4.034 4.170 0.048 0.000 0.248 573 I C 2.033 178.222 176.117 0.119 0.000 1.119 573 I CA 1.053 62.499 61.300 0.243 0.000 1.417 573 I CB -0.310 37.842 38.000 0.254 0.000 1.078 573 I HN 0.148 nan 8.210 nan 0.000 0.421 574 F N 0.760 120.685 119.950 -0.041 0.000 2.134 574 F HA -0.334 4.222 4.527 0.048 0.000 0.299 574 F C 2.625 178.407 175.800 -0.030 0.000 1.097 574 F CA 1.390 59.310 58.000 -0.133 0.000 1.264 574 F CB -0.216 38.815 39.000 0.053 0.000 1.001 574 F HN 0.021 nan 8.300 nan 0.000 0.479 575 Y N 1.122 121.373 120.300 -0.081 0.000 2.145 575 Y HA -0.242 4.337 4.550 0.048 0.000 0.286 575 Y C 1.945 177.756 175.900 -0.148 0.000 1.145 575 Y CA 1.913 59.907 58.100 -0.178 0.000 1.148 575 Y CB -0.578 37.843 38.460 -0.066 0.000 0.981 575 Y HN 0.058 nan 8.280 nan 0.000 0.507 576 L N 0.118 121.384 121.223 0.071 0.000 2.131 576 L HA -0.225 4.144 4.340 0.048 0.000 0.210 576 L C 2.360 179.176 176.870 -0.089 0.000 1.092 576 L CA 1.597 56.459 54.840 0.036 0.000 0.759 576 L CB -0.473 41.724 42.059 0.229 0.000 0.903 576 L HN 0.184 nan 8.230 nan 0.000 0.435 577 K N 0.027 120.346 120.400 -0.135 0.000 2.097 577 K HA -0.116 4.232 4.320 0.048 0.000 0.205 577 K C 2.076 178.524 176.600 -0.252 0.000 1.050 577 K CA 1.069 57.251 56.287 -0.174 0.000 0.938 577 K CB -0.113 32.271 32.500 -0.193 0.000 0.718 577 K HN 0.247 nan 8.250 nan 0.000 0.442 578 L N 0.778 121.753 121.223 -0.413 0.000 2.072 578 L HA -0.133 4.236 4.340 0.048 0.000 0.205 578 L C 2.619 179.269 176.870 -0.366 0.000 1.079 578 L CA 1.125 55.704 54.840 -0.435 0.000 0.752 578 L CB -0.362 41.328 42.059 -0.616 0.000 0.906 578 L HN 0.255 nan 8.230 nan 0.000 0.436 579 E N 0.524 120.444 120.200 -0.466 0.000 2.118 579 E HA -0.341 4.037 4.350 0.048 0.000 0.195 579 E C 0.699 177.182 176.600 -0.195 0.000 0.992 579 E CA 1.397 57.578 56.400 -0.366 0.000 0.804 579 E CB 0.097 29.550 29.700 -0.413 0.000 0.741 579 E HN 0.422 nan 8.360 nan 0.000 0.458 580 D N -1.648 118.657 120.400 -0.159 0.000 2.983 580 D HA -0.200 4.469 4.640 0.048 0.000 0.225 580 D C 0.501 176.771 176.300 -0.049 0.000 1.174 580 D CA 0.668 54.614 54.000 -0.091 0.000 0.831 580 D CB -1.024 39.720 40.800 -0.093 0.000 1.104 580 D HN 0.257 nan 8.370 nan 0.000 0.421 581 L N -0.555 120.646 121.223 -0.037 0.000 2.102 581 L HA 0.145 4.514 4.340 0.048 0.000 0.202 581 L C 1.164 178.051 176.870 0.028 0.000 1.076 581 L CA 1.140 55.977 54.840 -0.006 0.000 0.761 581 L CB -0.145 41.914 42.059 -0.001 0.000 0.921 581 L HN 0.110 nan 8.230 nan 0.000 0.444 582 V N 1.265 121.216 119.914 0.062 0.000 2.271 582 V HA 0.242 4.391 4.120 0.048 0.000 0.259 582 V C -2.268 173.943 176.094 0.194 0.000 1.030 582 V CA -1.433 60.944 62.300 0.128 0.000 0.957 582 V CB 0.598 32.507 31.823 0.143 0.000 1.186 582 V HN 0.118 nan 8.190 nan 0.000 0.471 583 P HA 0.099 nan 4.420 nan 0.000 0.261 583 P C -2.538 174.745 177.300 -0.029 0.000 1.173 583 P CA -0.530 62.587 63.100 0.029 0.000 0.760 583 P CB -0.126 31.563 31.700 -0.019 0.000 0.783 584 P HA 0.083 nan 4.420 nan 0.000 0.267 584 P C -2.108 174.953 177.300 -0.398 0.000 1.209 584 P CA -0.836 61.932 63.100 -0.552 0.000 0.763 584 P CB -0.568 30.915 31.700 -0.361 0.000 0.816 585 P HA -0.012 nan 4.420 nan 0.000 0.272 585 P C 0.548 177.726 177.300 -0.203 0.000 1.240 585 P CA -0.118 62.834 63.100 -0.246 0.000 0.791 585 P CB 0.701 32.275 31.700 -0.210 0.000 0.978 586 A N 1.798 124.540 122.820 -0.129 0.000 1.940 586 A HA -0.232 4.116 4.320 0.048 0.000 0.221 586 A C 2.225 179.748 177.584 -0.101 0.000 1.190 586 A CA 1.953 53.932 52.037 -0.096 0.000 0.647 586 A CB -1.589 17.371 19.000 -0.067 0.000 0.821 586 A HN 0.578 nan 8.150 nan 0.000 0.457 587 I N -0.340 120.160 120.570 -0.117 0.000 2.394 587 I HA -0.206 3.993 4.170 0.048 0.000 0.251 587 I C 1.898 177.930 176.117 -0.141 0.000 1.136 587 I CA 0.755 61.983 61.300 -0.119 0.000 1.425 587 I CB -0.249 37.680 38.000 -0.119 0.000 1.079 587 I HN 0.265 nan 8.210 nan 0.000 0.425 588 I N 0.148 120.604 120.570 -0.191 0.000 2.617 588 I HA -0.169 4.029 4.170 0.048 0.000 0.256 588 I C 2.032 178.093 176.117 -0.094 0.000 1.167 588 I CA 1.233 62.417 61.300 -0.193 0.000 1.469 588 I CB -1.184 36.582 38.000 -0.390 0.000 1.098 588 I HN 0.202 nan 8.210 nan 0.000 0.436 589 D N 1.227 121.568 120.400 -0.099 0.000 2.097 589 D HA -0.208 4.461 4.640 0.048 0.000 0.195 589 D C 2.169 178.495 176.300 0.044 0.000 0.989 589 D CA 1.196 55.181 54.000 -0.025 0.000 0.827 589 D CB 0.002 40.773 40.800 -0.048 0.000 0.966 589 D HN 0.267 nan 8.370 nan 0.000 0.456 590 K N 0.611 121.004 120.400 -0.010 0.000 2.063 590 K HA -0.132 4.217 4.320 0.048 0.000 0.208 590 K C 2.148 178.741 176.600 -0.013 0.000 1.048 590 K CA 0.629 56.909 56.287 -0.012 0.000 0.928 590 K CB -0.187 32.289 32.500 -0.040 0.000 0.713 590 K HN 0.052 nan 8.250 nan 0.000 0.442 591 L N 1.090 122.296 121.223 -0.029 0.000 2.013 591 L HA -0.211 4.158 4.340 0.048 0.000 0.212 591 L C 2.107 178.991 176.870 0.024 0.000 1.073 591 L CA 1.897 56.720 54.840 -0.028 0.000 0.753 591 L CB -1.034 41.000 42.059 -0.040 0.000 0.890 591 L HN 0.267 nan 8.230 nan 0.000 0.432 592 F N 0.622 120.523 119.950 -0.081 0.000 2.095 592 F HA -0.267 4.288 4.527 0.048 0.000 0.298 592 F C 2.352 178.083 175.800 -0.115 0.000 1.104 592 F CA 1.895 59.846 58.000 -0.083 0.000 1.232 592 F CB -0.306 38.661 39.000 -0.055 0.000 0.987 592 F HN 0.062 nan 8.300 nan 0.000 0.475 593 L N -0.429 120.767 121.223 -0.044 0.000 2.109 593 L HA -0.169 4.200 4.340 0.048 0.000 0.207 593 L C 2.046 178.799 176.870 -0.195 0.000 1.086 593 L CA 1.145 55.888 54.840 -0.162 0.000 0.760 593 L CB -0.817 41.230 42.059 -0.021 0.000 0.910 593 L HN 0.074 nan 8.230 nan 0.000 0.437 594 D N -0.430 119.895 120.400 -0.126 0.000 2.178 594 D HA -0.115 4.554 4.640 0.048 0.000 0.202 594 D C 2.030 178.243 176.300 -0.144 0.000 0.974 594 D CA 1.471 55.408 54.000 -0.106 0.000 0.841 594 D CB 0.054 40.814 40.800 -0.066 0.000 0.953 594 D HN 0.301 nan 8.370 nan 0.000 0.478 595 T N 0.708 115.144 114.554 -0.196 0.000 3.054 595 T HA 0.021 4.400 4.350 0.048 0.000 0.259 595 T C 0.886 175.383 174.700 -0.338 0.000 1.092 595 T CA -0.402 61.570 62.100 -0.213 0.000 1.121 595 T CB 0.200 68.964 68.868 -0.173 0.000 0.912 595 T HN -0.047 nan 8.240 nan 0.000 0.489 596 L N 4.866 125.777 121.223 -0.520 0.000 2.660 596 L HA 0.086 4.455 4.340 0.048 0.000 0.272 596 L C -0.942 175.598 176.870 -0.550 0.000 1.194 596 L CA -1.315 53.077 54.840 -0.747 0.000 0.945 596 L CB 0.440 41.933 42.059 -0.944 0.000 1.212 596 L HN 0.001 nan 8.230 nan 0.000 0.490 597 P HA -0.110 nan 4.420 nan 0.000 0.234 597 P C -0.213 177.036 177.300 -0.085 0.000 1.167 597 P CA 0.914 63.899 63.100 -0.193 0.000 0.763 597 P CB -0.149 31.506 31.700 -0.076 0.000 0.835 598 F N 0.000 119.883 119.950 -0.112 0.000 2.286 598 F HA 0.000 4.556 4.527 0.048 0.000 0.279 598 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 598 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574