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 1l7c_1_B DATA FIRST_RESID 391 DATA SEQUENCE SDSFLETNVP LLVLIEAAKN GNEKEVKEYA QVFREHANKL IEVANLACSI DATA SEQUENCE SNNEEGVKLV RXSASQLEAL CPQVINAALA LAAKPQSKLA QENXDLFKEQ DATA SEQUENCE WEKQVRVLTD AVDDITSIDD FLAVSENHIL EDVNKCVIAL QEKDVDGLDR DATA SEQUENCE TAGAIRGRAA RVIHVVTSEX DNXXXGVYTE KVLEATKLLS NTVXPRFTEQ DATA SEQUENCE VEAAVEAXXX XXXXXXDENE FIDASRLVYD GIRDIRKAVL 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 391 S HA 0.000 nan 4.470 nan 0.000 0.327 391 S C 0.000 174.582 174.600 -0.030 0.000 1.055 391 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 391 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 392 D N 2.680 123.063 120.400 -0.028 0.000 2.359 392 D HA 0.321 4.961 4.640 -0.000 0.000 0.230 392 D C 0.349 176.588 176.300 -0.102 0.000 1.118 392 D CA -0.099 53.880 54.000 -0.035 0.000 0.844 392 D CB 1.330 42.130 40.800 0.001 0.000 1.059 392 D HN 0.516 nan 8.370 nan 0.000 0.493 393 S N 2.347 117.893 115.700 -0.257 0.000 2.506 393 S HA 0.360 4.830 4.470 -0.000 0.000 0.245 393 S C -0.080 174.048 174.600 -0.787 0.000 1.088 393 S CA -0.654 57.260 58.200 -0.478 0.000 1.099 393 S CB -0.364 62.493 63.200 -0.572 0.000 0.805 393 S HN 0.249 nan 8.310 nan 0.000 0.461 394 F N -0.004 119.960 119.950 0.023 0.000 2.608 394 F HA 0.396 4.923 4.527 -0.000 0.000 0.309 394 F C 0.657 176.492 175.800 0.058 0.000 1.103 394 F CA -1.216 56.805 58.000 0.034 0.000 0.954 394 F CB 1.541 40.558 39.000 0.028 0.000 1.267 394 F HN -0.002 nan 8.300 nan 0.000 0.444 395 L N 1.218 122.608 121.223 0.280 0.000 1.988 395 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 395 L C 0.448 177.474 176.870 0.260 0.000 1.071 395 L CA 1.744 56.713 54.840 0.214 0.000 0.744 395 L CB -0.029 42.120 42.059 0.150 0.000 0.893 395 L HN 0.634 nan 8.230 nan 0.000 0.433 396 E N 0.913 121.241 120.200 0.214 0.000 2.194 396 E HA 0.273 4.623 4.350 -0.000 0.000 0.284 396 E C -0.517 176.186 176.600 0.171 0.000 1.035 396 E CA -0.040 56.484 56.400 0.206 0.000 0.836 396 E CB 1.239 31.004 29.700 0.108 0.000 1.070 396 E HN 0.187 nan 8.360 nan 0.000 0.401 397 T N 1.446 116.121 114.554 0.201 0.000 2.927 397 T HA 0.115 4.465 4.350 -0.000 0.000 0.350 397 T C -1.091 173.641 174.700 0.053 0.000 1.746 397 T CA -0.803 61.346 62.100 0.082 0.000 1.081 397 T CB 0.491 69.400 68.868 0.068 0.000 1.551 397 T HN 0.537 nan 8.240 nan 0.000 0.489 398 N N 2.324 121.062 118.700 0.063 0.000 2.230 398 N HA 0.184 4.924 4.740 -0.000 0.000 0.202 398 N C 1.482 176.997 175.510 0.008 0.000 1.119 398 N CA 0.009 53.116 53.050 0.095 0.000 0.851 398 N CB 0.360 38.928 38.487 0.136 0.000 0.990 398 N HN 0.290 nan 8.380 nan 0.000 0.497 399 V N 1.076 120.965 119.914 -0.042 0.000 2.343 399 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 399 V C -0.495 175.524 176.094 -0.124 0.000 1.051 399 V CA 1.675 63.931 62.300 -0.073 0.000 1.036 399 V CB -1.139 30.651 31.823 -0.054 0.000 0.654 399 V HN 0.261 nan 8.190 nan 0.000 0.451 400 P HA -0.149 nan 4.420 nan 0.000 0.215 400 P C 1.917 179.183 177.300 -0.057 0.000 1.153 400 P CA 1.182 64.231 63.100 -0.086 0.000 0.853 400 P CB -0.052 31.614 31.700 -0.056 0.000 0.788 401 L N -1.060 120.160 121.223 -0.007 0.000 2.056 401 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 401 L C 2.132 178.882 176.870 -0.199 0.000 1.078 401 L CA 1.759 56.471 54.840 -0.214 0.000 0.749 401 L CB -1.299 40.693 42.059 -0.111 0.000 0.901 401 L HN -0.130 nan 8.230 nan 0.000 0.433 402 L N -1.718 119.437 121.223 -0.113 0.000 2.093 402 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 402 L C 2.376 179.161 176.870 -0.141 0.000 1.085 402 L CA 0.738 55.519 54.840 -0.099 0.000 0.755 402 L CB -0.550 41.474 42.059 -0.058 0.000 0.904 402 L HN 0.111 nan 8.230 nan 0.000 0.435 403 V N -0.106 119.678 119.914 -0.217 0.000 2.427 403 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 403 V C 2.320 178.236 176.094 -0.296 0.000 1.051 403 V CA 1.384 63.479 62.300 -0.341 0.000 1.048 403 V CB -0.287 31.165 31.823 -0.619 0.000 0.666 403 V HN 0.317 nan 8.190 nan 0.000 0.456 404 L N 0.259 121.340 121.223 -0.237 0.000 1.988 404 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 404 L C 2.216 179.041 176.870 -0.074 0.000 1.071 404 L CA 1.970 56.759 54.840 -0.085 0.000 0.744 404 L CB -0.523 41.408 42.059 -0.213 0.000 0.893 404 L HN 0.201 nan 8.230 nan 0.000 0.433 405 I N -0.441 120.049 120.570 -0.134 0.000 2.208 405 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 405 I C 2.479 178.569 176.117 -0.045 0.000 1.097 405 I CA 1.374 62.619 61.300 -0.092 0.000 1.363 405 I CB -0.387 37.558 38.000 -0.091 0.000 1.051 405 I HN 0.369 nan 8.210 nan 0.000 0.413 406 E N 1.229 121.402 120.200 -0.044 0.000 2.077 406 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 406 E C 2.174 178.786 176.600 0.019 0.000 0.989 406 E CA 1.579 57.969 56.400 -0.017 0.000 0.800 406 E CB -0.245 29.438 29.700 -0.028 0.000 0.746 406 E HN 0.425 nan 8.360 nan 0.000 0.452 407 A N 0.278 123.136 122.820 0.063 0.000 2.019 407 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 407 A C 2.286 179.897 177.584 0.045 0.000 1.164 407 A CA 1.849 53.952 52.037 0.110 0.000 0.644 407 A CB -0.628 18.531 19.000 0.264 0.000 0.805 407 A HN 0.320 nan 8.150 nan 0.000 0.449 408 A N -0.207 122.624 122.820 0.018 0.000 1.898 408 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 408 A C 2.068 179.648 177.584 -0.006 0.000 1.183 408 A CA 1.409 53.442 52.037 -0.007 0.000 0.622 408 A CB -0.310 18.672 19.000 -0.030 0.000 0.824 408 A HN 0.476 nan 8.150 nan 0.000 0.444 409 K N 0.114 120.511 120.400 -0.005 0.000 2.147 409 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 409 K C 0.410 177.011 176.600 0.001 0.000 1.049 409 K CA 1.137 57.422 56.287 -0.003 0.000 0.936 409 K CB -0.125 32.373 32.500 -0.004 0.000 0.722 409 K HN 0.348 nan 8.250 nan 0.000 0.446 410 N N 0.285 118.989 118.700 0.006 0.000 2.313 410 N HA 0.021 4.761 4.740 -0.000 0.000 0.207 410 N C 0.548 176.060 175.510 0.003 0.000 1.141 410 N CA 0.578 53.632 53.050 0.007 0.000 0.830 410 N CB 0.885 39.380 38.487 0.014 0.000 1.008 410 N HN 0.299 nan 8.380 nan 0.000 0.481 411 G N 1.443 110.243 108.800 -0.001 0.000 2.244 411 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.274 411 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.274 411 G C 0.205 175.099 174.900 -0.010 0.000 1.002 411 G CA 0.333 45.429 45.100 -0.006 0.000 0.740 411 G HN 0.522 nan 8.290 nan 0.000 0.516 412 N N 0.345 119.041 118.700 -0.007 0.000 2.508 412 N HA 0.316 5.056 4.740 -0.000 0.000 0.253 412 N C 1.569 177.059 175.510 -0.032 0.000 1.145 412 N CA 0.021 53.060 53.050 -0.018 0.000 0.973 412 N CB 0.108 38.589 38.487 -0.010 0.000 1.305 412 N HN 0.534 nan 8.380 nan 0.000 0.506 413 E N 1.743 121.922 120.200 -0.034 0.000 2.106 413 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 413 E C 1.392 177.956 176.600 -0.060 0.000 0.984 413 E CA 0.803 57.178 56.400 -0.041 0.000 0.806 413 E CB 0.144 29.824 29.700 -0.033 0.000 0.750 413 E HN 0.534 nan 8.360 nan 0.000 0.458 414 K N 1.132 121.492 120.400 -0.067 0.000 2.211 414 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 414 K C 1.761 178.272 176.600 -0.148 0.000 1.050 414 K CA 1.028 57.262 56.287 -0.088 0.000 0.945 414 K CB 0.176 32.631 32.500 -0.075 0.000 0.732 414 K HN 0.081 nan 8.250 nan 0.000 0.451 415 E N -0.281 119.816 120.200 -0.170 0.000 2.170 415 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 415 E C 1.831 178.238 176.600 -0.321 0.000 0.981 415 E CA 0.422 56.618 56.400 -0.341 0.000 0.830 415 E CB 0.357 29.901 29.700 -0.259 0.000 0.775 415 E HN 0.052 nan 8.360 nan 0.000 0.470 416 V N 2.005 121.850 119.914 -0.115 0.000 2.343 416 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 416 V C 2.398 178.461 176.094 -0.052 0.000 1.051 416 V CA 1.881 64.160 62.300 -0.036 0.000 1.036 416 V CB -0.407 31.398 31.823 -0.029 0.000 0.654 416 V HN 0.221 nan 8.190 nan 0.000 0.451 417 K N 0.223 120.574 120.400 -0.082 0.000 2.026 417 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 417 K C 2.061 178.623 176.600 -0.065 0.000 1.048 417 K CA 2.049 58.299 56.287 -0.061 0.000 0.929 417 K CB -0.160 32.301 32.500 -0.063 0.000 0.713 417 K HN 0.615 nan 8.250 nan 0.000 0.439 418 E N -0.107 120.000 120.200 -0.155 0.000 2.012 418 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 418 E C 2.084 178.674 176.600 -0.015 0.000 1.007 418 E CA 2.018 58.316 56.400 -0.169 0.000 0.816 418 E CB -0.435 29.020 29.700 -0.408 0.000 0.762 418 E HN 0.477 nan 8.360 nan 0.000 0.451 419 Y N 0.506 120.806 120.300 -0.001 0.000 2.315 419 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 419 Y C 2.498 178.416 175.900 0.030 0.000 1.154 419 Y CA -0.047 58.056 58.100 0.006 0.000 1.229 419 Y CB -0.138 38.307 38.460 -0.025 0.000 0.980 419 Y HN 0.125 nan 8.280 nan 0.000 0.540 420 A N -0.044 122.866 122.820 0.151 0.000 1.930 420 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 420 A C 2.050 179.724 177.584 0.150 0.000 1.175 420 A CA 1.723 53.829 52.037 0.114 0.000 0.627 420 A CB -0.534 18.489 19.000 0.039 0.000 0.815 420 A HN 0.365 nan 8.150 nan 0.000 0.443 421 Q N -0.114 119.751 119.800 0.109 0.000 2.123 421 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 421 Q C 1.809 177.877 176.000 0.112 0.000 0.966 421 Q CA 1.969 57.825 55.803 0.089 0.000 0.845 421 Q CB -0.502 28.267 28.738 0.053 0.000 0.907 421 Q HN 0.335 nan 8.270 nan 0.000 0.439 422 V N 0.466 120.473 119.914 0.154 0.000 2.453 422 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 422 V C 1.949 178.149 176.094 0.176 0.000 1.048 422 V CA 1.592 63.984 62.300 0.153 0.000 1.049 422 V CB -0.732 31.199 31.823 0.180 0.000 0.672 422 V HN 0.396 nan 8.190 nan 0.000 0.457 423 F N 1.323 121.300 119.950 0.045 0.000 2.171 423 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 423 F C 2.548 178.373 175.800 0.042 0.000 1.090 423 F CA 1.992 60.002 58.000 0.018 0.000 1.293 423 F CB -0.270 38.671 39.000 -0.099 0.000 1.013 423 F HN -0.057 nan 8.300 nan 0.000 0.486 424 R N 0.449 120.952 120.500 0.004 0.000 2.075 424 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 424 R C 2.128 178.387 176.300 -0.068 0.000 1.126 424 R CA 1.878 57.930 56.100 -0.080 0.000 0.963 424 R CB -0.285 30.030 30.300 0.026 0.000 0.858 424 R HN 0.401 nan 8.270 nan 0.000 0.435 425 E N -1.144 119.059 120.200 0.005 0.000 2.150 425 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 425 E C 1.780 178.401 176.600 0.035 0.000 0.985 425 E CA 1.332 57.746 56.400 0.024 0.000 0.814 425 E CB -0.197 29.533 29.700 0.051 0.000 0.752 425 E HN 0.501 nan 8.360 nan 0.000 0.466 426 H N 1.042 120.068 119.070 -0.073 0.000 2.326 426 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 426 H C 1.928 177.220 175.328 -0.060 0.000 1.081 426 H CA 1.849 57.864 56.048 -0.056 0.000 1.334 426 H CB -0.250 29.473 29.762 -0.066 0.000 1.385 426 H HN 0.112 nan 8.280 nan 0.000 0.504 427 A N 1.027 123.631 122.820 -0.360 0.000 1.865 427 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 427 A C 2.295 179.796 177.584 -0.137 0.000 1.191 427 A CA 1.743 53.628 52.037 -0.253 0.000 0.623 427 A CB -0.658 18.259 19.000 -0.138 0.000 0.826 427 A HN 0.610 nan 8.150 nan 0.000 0.444 428 N N 0.168 118.816 118.700 -0.086 0.000 2.137 428 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 428 N C 1.611 177.097 175.510 -0.040 0.000 1.017 428 N CA 1.712 54.736 53.050 -0.043 0.000 0.859 428 N CB -0.364 38.111 38.487 -0.020 0.000 1.002 428 N HN 0.605 nan 8.380 nan 0.000 0.428 429 K N 0.717 121.093 120.400 -0.040 0.000 2.026 429 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 429 K C 2.209 178.788 176.600 -0.034 0.000 1.048 429 K CA 0.754 57.033 56.287 -0.014 0.000 0.929 429 K CB -0.243 32.275 32.500 0.030 0.000 0.713 429 K HN 0.130 nan 8.250 nan 0.000 0.439 430 L N 0.842 122.012 121.223 -0.089 0.000 2.042 430 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 430 L C 2.383 179.210 176.870 -0.071 0.000 1.076 430 L CA 1.277 56.061 54.840 -0.094 0.000 0.749 430 L CB -0.483 41.468 42.059 -0.179 0.000 0.893 430 L HN 0.196 nan 8.230 nan 0.000 0.432 431 I N -0.526 120.003 120.570 -0.068 0.000 2.315 431 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 431 I C 2.398 178.497 176.117 -0.029 0.000 1.117 431 I CA 1.123 62.395 61.300 -0.047 0.000 1.404 431 I CB -0.252 37.727 38.000 -0.036 0.000 1.071 431 I HN 0.273 nan 8.210 nan 0.000 0.419 432 E N 0.415 120.602 120.200 -0.022 0.000 2.047 432 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 432 E C 2.369 178.964 176.600 -0.009 0.000 0.987 432 E CA 1.200 57.593 56.400 -0.012 0.000 0.799 432 E CB -0.063 29.633 29.700 -0.006 0.000 0.752 432 E HN 0.240 nan 8.360 nan 0.000 0.449 433 V N 1.340 121.248 119.914 -0.009 0.000 2.392 433 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 433 V C 2.256 178.345 176.094 -0.009 0.000 1.059 433 V CA 1.915 64.212 62.300 -0.004 0.000 1.051 433 V CB -0.602 31.221 31.823 0.001 0.000 0.658 433 V HN 0.336 nan 8.190 nan 0.000 0.455 434 A N 0.059 122.868 122.820 -0.018 0.000 1.930 434 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 434 A C 2.042 179.617 177.584 -0.014 0.000 1.175 434 A CA 1.767 53.793 52.037 -0.019 0.000 0.627 434 A CB -0.596 18.385 19.000 -0.031 0.000 0.815 434 A HN 0.584 nan 8.150 nan 0.000 0.443 435 N N -0.056 118.636 118.700 -0.014 0.000 2.120 435 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 435 N C 1.565 177.071 175.510 -0.007 0.000 1.024 435 N CA 1.465 54.509 53.050 -0.010 0.000 0.852 435 N CB -0.580 37.902 38.487 -0.008 0.000 1.003 435 N HN 0.417 nan 8.380 nan 0.000 0.424 436 L N 1.097 122.316 121.223 -0.006 0.000 2.017 436 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 436 L C 2.080 178.947 176.870 -0.004 0.000 1.073 436 L CA 1.638 56.476 54.840 -0.004 0.000 0.745 436 L CB -1.120 40.938 42.059 -0.001 0.000 0.894 436 L HN 0.141 nan 8.230 nan 0.000 0.432 437 A N -1.069 121.748 122.820 -0.005 0.000 1.892 437 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 437 A C 2.396 179.975 177.584 -0.007 0.000 1.188 437 A CA 2.184 54.218 52.037 -0.005 0.000 0.631 437 A CB -1.555 17.442 19.000 -0.005 0.000 0.822 437 A HN 0.663 nan 8.150 nan 0.000 0.447 438 C N -1.476 117.819 119.300 -0.008 0.000 2.446 438 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 438 C C 3.231 178.216 174.990 -0.009 0.000 1.275 438 C CA 1.089 60.101 59.018 -0.009 0.000 1.727 438 C CB -1.244 26.490 27.740 -0.009 0.000 2.010 438 C HN 0.693 nan 8.230 nan 0.000 0.486 439 S N 1.371 117.067 115.700 -0.007 0.000 2.365 439 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 439 S C 1.519 176.115 174.600 -0.007 0.000 1.039 439 S CA 2.114 60.310 58.200 -0.006 0.000 1.033 439 S CB -0.394 62.803 63.200 -0.005 0.000 0.887 439 S HN 0.723 nan 8.310 nan 0.000 0.447 440 I N -1.025 119.541 120.570 -0.007 0.000 3.883 440 I HA 0.363 4.533 4.170 -0.000 0.000 0.326 440 I C 0.678 176.789 176.117 -0.010 0.000 1.283 440 I CA -0.313 60.983 61.300 -0.007 0.000 1.161 440 I CB 0.102 38.099 38.000 -0.006 0.000 1.012 440 I HN 0.126 nan 8.210 nan 0.000 0.421 441 S N 1.357 117.051 115.700 -0.011 0.000 2.616 441 S HA 0.349 4.819 4.470 -0.000 0.000 0.277 441 S C 0.663 175.253 174.600 -0.017 0.000 1.234 441 S CA -0.604 57.587 58.200 -0.015 0.000 1.028 441 S CB 0.793 63.984 63.200 -0.016 0.000 0.988 441 S HN 0.391 nan 8.310 nan 0.000 0.522 442 N N 2.423 121.111 118.700 -0.021 0.000 2.187 442 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 442 N C -0.557 174.937 175.510 -0.027 0.000 1.152 442 N CA -0.074 52.963 53.050 -0.021 0.000 0.872 442 N CB 0.010 38.484 38.487 -0.020 0.000 1.025 442 N HN 0.469 nan 8.380 nan 0.000 0.514 443 N N 2.144 120.825 118.700 -0.031 0.000 2.807 443 N HA 0.036 4.776 4.740 -0.000 0.000 0.259 443 N C 0.857 176.347 175.510 -0.033 0.000 1.149 443 N CA 0.173 53.199 53.050 -0.040 0.000 1.042 443 N CB 0.410 38.868 38.487 -0.049 0.000 1.367 443 N HN 0.164 nan 8.380 nan 0.000 0.516 444 E N 0.724 120.906 120.200 -0.029 0.000 2.114 444 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 444 E C 0.794 177.380 176.600 -0.023 0.000 1.008 444 E CA 1.408 57.794 56.400 -0.024 0.000 0.810 444 E CB 0.287 29.974 29.700 -0.022 0.000 0.739 444 E HN 0.511 nan 8.360 nan 0.000 0.456 445 E N -0.322 119.860 120.200 -0.031 0.000 2.016 445 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 445 E C 2.031 178.619 176.600 -0.020 0.000 0.985 445 E CA 1.397 57.781 56.400 -0.027 0.000 0.802 445 E CB -0.752 28.925 29.700 -0.038 0.000 0.762 445 E HN 0.247 nan 8.360 nan 0.000 0.448 446 G N 0.199 108.983 108.800 -0.026 0.000 2.475 446 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.220 446 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.220 446 G C 1.755 176.650 174.900 -0.009 0.000 1.125 446 G CA 1.087 46.179 45.100 -0.013 0.000 0.755 446 G HN 0.270 nan 8.290 nan 0.000 0.565 447 V N 0.544 120.449 119.914 -0.014 0.000 2.427 447 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 447 V C 2.711 178.800 176.094 -0.010 0.000 1.051 447 V CA 2.208 64.501 62.300 -0.012 0.000 1.048 447 V CB -0.183 31.632 31.823 -0.014 0.000 0.666 447 V HN 0.505 nan 8.190 nan 0.000 0.456 448 K N -0.385 120.009 120.400 -0.009 0.000 2.147 448 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 448 K C 2.059 178.656 176.600 -0.005 0.000 1.049 448 K CA 1.569 57.852 56.287 -0.007 0.000 0.936 448 K CB -0.121 32.374 32.500 -0.008 0.000 0.722 448 K HN 0.367 nan 8.250 nan 0.000 0.446 449 L N 0.590 121.812 121.223 -0.003 0.000 2.179 449 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 449 L C 1.892 178.759 176.870 -0.005 0.000 1.096 449 L CA 1.047 55.887 54.840 0.001 0.000 0.779 449 L CB -0.039 42.028 42.059 0.012 0.000 0.922 449 L HN -0.043 nan 8.230 nan 0.000 0.443 450 V N -0.228 119.682 119.914 -0.006 0.000 2.307 450 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 450 V C 1.855 177.938 176.094 -0.019 0.000 1.045 450 V CA 1.007 63.299 62.300 -0.013 0.000 1.024 450 V CB -0.611 31.205 31.823 -0.011 0.000 0.651 450 V HN 0.362 nan 8.190 nan 0.000 0.449 454 A N 1.083 123.872 122.820 -0.052 0.000 1.968 454 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 454 A C 2.185 179.745 177.584 -0.038 0.000 1.169 454 A CA 2.022 54.024 52.037 -0.058 0.000 0.638 454 A CB -0.976 17.999 19.000 -0.043 0.000 0.812 454 A HN 0.565 nan 8.150 nan 0.000 0.446 455 S N -0.677 115.010 115.700 -0.022 0.000 2.383 455 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 455 S C 2.141 176.744 174.600 0.005 0.000 1.026 455 S CA 1.663 59.861 58.200 -0.004 0.000 0.981 455 S CB -0.273 62.927 63.200 -0.001 0.000 0.818 455 S HN 0.708 nan 8.310 nan 0.000 0.472 456 Q N -0.041 119.754 119.800 -0.009 0.000 2.049 456 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 456 Q C 2.173 178.179 176.000 0.010 0.000 0.971 456 Q CA 1.193 56.998 55.803 0.004 0.000 0.833 456 Q CB -0.290 28.438 28.738 -0.016 0.000 0.896 456 Q HN 0.373 nan 8.270 nan 0.000 0.434 457 L N 1.421 122.609 121.223 -0.058 0.000 2.042 457 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 457 L C 2.320 179.229 176.870 0.066 0.000 1.076 457 L CA 1.910 56.683 54.840 -0.112 0.000 0.749 457 L CB -0.442 41.456 42.059 -0.269 0.000 0.893 457 L HN 0.260 nan 8.230 nan 0.000 0.432 458 E N -0.722 119.504 120.200 0.043 0.000 2.058 458 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 458 E C 2.023 178.690 176.600 0.112 0.000 0.997 458 E CA 1.323 57.768 56.400 0.075 0.000 0.801 458 E CB -0.199 29.522 29.700 0.036 0.000 0.746 458 E HN 0.553 nan 8.360 nan 0.000 0.450 459 A N 0.490 123.370 122.820 0.100 0.000 2.067 459 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 459 A C 2.019 179.703 177.584 0.167 0.000 1.158 459 A CA 0.786 52.889 52.037 0.111 0.000 0.661 459 A CB -0.320 18.733 19.000 0.088 0.000 0.801 459 A HN 0.359 nan 8.150 nan 0.000 0.452 460 L N -1.023 120.343 121.223 0.237 0.000 2.179 460 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 460 L C 2.491 179.603 176.870 0.403 0.000 1.096 460 L CA 1.343 56.401 54.840 0.362 0.000 0.779 460 L CB -0.839 41.479 42.059 0.431 0.000 0.922 460 L HN 0.537 nan 8.230 nan 0.000 0.443 461 C N 1.068 120.626 119.300 0.430 0.000 2.367 461 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 461 C C 0.092 175.190 174.990 0.179 0.000 1.195 461 C CA 1.592 60.813 59.018 0.337 0.000 1.756 461 C CB -1.428 26.444 27.740 0.220 0.000 2.046 461 C HN 0.368 nan 8.230 nan 0.000 0.453 462 P HA -0.109 nan 4.420 nan 0.000 0.220 462 P C 1.537 178.799 177.300 -0.063 0.000 1.148 462 P CA 1.530 64.647 63.100 0.028 0.000 0.803 462 P CB -0.250 31.467 31.700 0.029 0.000 0.782 463 Q N -0.871 118.872 119.800 -0.094 0.000 2.083 463 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 463 Q C 2.057 177.673 176.000 -0.641 0.000 0.969 463 Q CA 1.139 56.714 55.803 -0.380 0.000 0.838 463 Q CB -0.694 27.841 28.738 -0.340 0.000 0.900 463 Q HN 0.118 nan 8.270 nan 0.000 0.436 464 V N 1.269 120.974 119.914 -0.349 0.000 2.343 464 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 464 V C 2.124 178.011 176.094 -0.345 0.000 1.051 464 V CA 1.549 63.646 62.300 -0.338 0.000 1.036 464 V CB -0.453 31.227 31.823 -0.238 0.000 0.654 464 V HN 0.356 nan 8.190 nan 0.000 0.451 465 I N 0.359 120.793 120.570 -0.226 0.000 2.315 465 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 465 I C 2.504 178.524 176.117 -0.161 0.000 1.117 465 I CA 1.623 62.820 61.300 -0.171 0.000 1.404 465 I CB -0.527 37.441 38.000 -0.052 0.000 1.071 465 I HN 0.433 nan 8.210 nan 0.000 0.419 466 N N 1.491 120.082 118.700 -0.182 0.000 2.188 466 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 466 N C 1.962 177.370 175.510 -0.169 0.000 1.018 466 N CA 1.428 54.385 53.050 -0.155 0.000 0.858 466 N CB 0.143 38.538 38.487 -0.154 0.000 0.989 466 N HN 0.310 nan 8.380 nan 0.000 0.426 467 A N 1.008 123.672 122.820 -0.260 0.000 1.940 467 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 467 A C 2.403 179.919 177.584 -0.114 0.000 1.176 467 A CA 1.823 53.751 52.037 -0.181 0.000 0.631 467 A CB -0.839 18.031 19.000 -0.216 0.000 0.814 467 A HN 0.477 nan 8.150 nan 0.000 0.446 468 A N -0.051 122.683 122.820 -0.145 0.000 1.845 468 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 468 A C 2.155 179.693 177.584 -0.077 0.000 1.195 468 A CA 1.487 53.456 52.037 -0.113 0.000 0.616 468 A CB -0.767 18.143 19.000 -0.149 0.000 0.832 468 A HN 0.469 nan 8.150 nan 0.000 0.443 469 L N -0.613 120.563 121.223 -0.078 0.000 2.051 469 L HA -0.295 4.045 4.340 -0.000 0.000 0.214 469 L C 3.091 179.935 176.870 -0.043 0.000 1.076 469 L CA 1.361 56.168 54.840 -0.055 0.000 0.758 469 L CB -0.656 41.371 42.059 -0.054 0.000 0.890 469 L HN 0.472 nan 8.230 nan 0.000 0.433 470 A N -0.270 122.522 122.820 -0.046 0.000 1.902 470 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 470 A C 2.190 179.761 177.584 -0.021 0.000 1.181 470 A CA 1.716 53.736 52.037 -0.029 0.000 0.623 470 A CB -0.618 18.367 19.000 -0.026 0.000 0.818 470 A HN 0.336 nan 8.150 nan 0.000 0.443 471 L N -0.471 120.736 121.223 -0.026 0.000 2.156 471 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 471 L C 2.429 179.288 176.870 -0.018 0.000 1.095 471 L CA 1.834 56.663 54.840 -0.017 0.000 0.770 471 L CB -0.672 41.376 42.059 -0.019 0.000 0.914 471 L HN 0.301 nan 8.230 nan 0.000 0.439 472 A N -1.114 121.692 122.820 -0.024 0.000 2.209 472 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 472 A C 2.134 179.708 177.584 -0.017 0.000 1.158 472 A CA 1.107 53.132 52.037 -0.020 0.000 0.742 472 A CB -0.665 18.319 19.000 -0.025 0.000 0.790 472 A HN 0.504 nan 8.150 nan 0.000 0.472 473 A N -1.707 121.104 122.820 -0.016 0.000 2.229 473 A HA 0.419 4.739 4.320 -0.000 0.000 0.211 473 A C 1.006 178.585 177.584 -0.009 0.000 1.193 473 A CA 0.724 52.753 52.037 -0.013 0.000 0.879 473 A CB 0.263 19.254 19.000 -0.014 0.000 0.911 473 A HN 0.149 nan 8.150 nan 0.000 0.492 474 K N -0.126 120.270 120.400 -0.008 0.000 3.262 474 K HA 0.355 4.675 4.320 -0.000 0.000 0.166 474 K C -2.619 173.979 176.600 -0.003 0.000 1.091 474 K CA -1.746 54.539 56.287 -0.004 0.000 0.798 474 K CB 0.618 33.116 32.500 -0.002 0.000 0.953 474 K HN -0.038 nan 8.250 nan 0.000 0.588 475 P HA -0.220 nan 4.420 nan 0.000 0.217 475 P C 0.683 177.983 177.300 -0.000 0.000 1.148 475 P CA 1.239 64.337 63.100 -0.003 0.000 0.834 475 P CB 0.369 32.067 31.700 -0.003 0.000 0.783 476 Q N -1.218 118.583 119.800 0.000 0.000 2.398 476 Q HA 0.072 4.412 4.340 -0.000 0.000 0.204 476 Q C 0.861 176.863 176.000 0.003 0.000 0.932 476 Q CA 0.359 56.163 55.803 0.001 0.000 0.916 476 Q CB -0.795 27.943 28.738 0.001 0.000 1.024 476 Q HN 0.173 nan 8.270 nan 0.000 0.504 477 S N 1.676 117.378 115.700 0.003 0.000 2.555 477 S HA -0.005 4.465 4.470 -0.000 0.000 0.293 477 S C 1.149 175.754 174.600 0.008 0.000 1.248 477 S CA -0.296 57.907 58.200 0.006 0.000 1.096 477 S CB 0.419 63.623 63.200 0.007 0.000 0.881 477 S HN -0.027 nan 8.310 nan 0.000 0.498 478 K N 3.841 124.246 120.400 0.008 0.000 2.209 478 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 478 K C 1.705 178.313 176.600 0.013 0.000 1.048 478 K CA 0.783 57.075 56.287 0.009 0.000 0.940 478 K CB -0.590 31.915 32.500 0.008 0.000 0.729 478 K HN 0.657 nan 8.250 nan 0.000 0.451 479 L N 0.862 122.094 121.223 0.014 0.000 2.056 479 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 479 L C 2.091 178.978 176.870 0.027 0.000 1.078 479 L CA 1.764 56.616 54.840 0.020 0.000 0.749 479 L CB -0.710 41.360 42.059 0.019 0.000 0.901 479 L HN 0.113 nan 8.230 nan 0.000 0.433 480 A N -1.425 121.408 122.820 0.022 0.000 1.968 480 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 480 A C 2.205 179.805 177.584 0.027 0.000 1.169 480 A CA 1.483 53.534 52.037 0.024 0.000 0.638 480 A CB -0.454 18.553 19.000 0.012 0.000 0.812 480 A HN 0.614 nan 8.150 nan 0.000 0.446 481 Q N -0.671 119.141 119.800 0.020 0.000 2.172 481 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 481 Q C 1.799 177.815 176.000 0.027 0.000 0.964 481 Q CA 1.520 57.334 55.803 0.019 0.000 0.855 481 Q CB -0.052 28.693 28.738 0.012 0.000 0.918 481 Q HN 0.776 nan 8.270 nan 0.000 0.444 482 E N 0.355 120.573 120.200 0.029 0.000 2.158 482 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 482 E C 0.594 177.224 176.600 0.050 0.000 0.982 482 E CA -0.040 56.378 56.400 0.030 0.000 0.823 482 E CB 0.127 29.840 29.700 0.021 0.000 0.766 482 E HN 0.174 nan 8.360 nan 0.000 0.468 486 L N 0.643 121.882 121.223 0.027 0.000 2.012 486 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 486 L C 2.020 178.831 176.870 -0.099 0.000 1.073 486 L CA 1.905 56.706 54.840 -0.065 0.000 0.748 486 L CB -0.671 41.303 42.059 -0.140 0.000 0.891 486 L HN 0.013 nan 8.230 nan 0.000 0.431 487 F N 0.154 120.135 119.950 0.053 0.000 2.186 487 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 487 F C 2.550 178.430 175.800 0.134 0.000 1.090 487 F CA 1.777 59.830 58.000 0.088 0.000 1.307 487 F CB -0.376 38.658 39.000 0.056 0.000 1.019 487 F HN 0.148 nan 8.300 nan 0.000 0.489 488 K N 0.805 121.349 120.400 0.240 0.000 2.063 488 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 488 K C 2.012 178.749 176.600 0.228 0.000 1.048 488 K CA 1.945 58.355 56.287 0.205 0.000 0.928 488 K CB -0.343 32.220 32.500 0.105 0.000 0.713 488 K HN 0.316 nan 8.250 nan 0.000 0.442 489 E N 0.403 120.684 120.200 0.136 0.000 2.072 489 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 489 E C 2.206 178.861 176.600 0.092 0.000 0.985 489 E CA 1.073 57.528 56.400 0.092 0.000 0.801 489 E CB 0.078 29.799 29.700 0.034 0.000 0.750 489 E HN 0.418 nan 8.360 nan 0.000 0.452 490 Q N -0.190 119.658 119.800 0.080 0.000 2.167 490 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 490 Q C 1.800 177.891 176.000 0.151 0.000 0.970 490 Q CA 1.316 57.154 55.803 0.058 0.000 0.855 490 Q CB -0.177 28.538 28.738 -0.038 0.000 0.911 490 Q HN 0.493 nan 8.270 nan 0.000 0.438 491 W N 1.324 122.698 121.300 0.124 0.000 2.380 491 W HA -0.164 4.496 4.660 -0.000 0.000 0.317 491 W C 1.194 177.792 176.519 0.132 0.000 1.196 491 W CA 1.598 59.047 57.345 0.174 0.000 1.307 491 W CB -0.118 29.498 29.460 0.260 0.000 1.157 491 W HN 0.170 nan 8.180 nan 0.000 0.483 492 E N 0.410 120.746 120.200 0.226 0.000 2.160 492 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 492 E C 2.108 178.696 176.600 -0.020 0.000 0.991 492 E CA 1.475 57.942 56.400 0.111 0.000 0.810 492 E CB -0.362 29.450 29.700 0.187 0.000 0.742 492 E HN 0.251 nan 8.360 nan 0.000 0.466 493 K N 0.803 121.195 120.400 -0.014 0.000 2.103 493 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 493 K C 2.226 178.770 176.600 -0.095 0.000 1.052 493 K CA 1.111 57.373 56.287 -0.042 0.000 0.945 493 K CB 0.147 32.632 32.500 -0.025 0.000 0.722 493 K HN -0.094 nan 8.250 nan 0.000 0.443 494 Q N 0.333 120.042 119.800 -0.152 0.000 2.187 494 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 494 Q C 1.709 177.542 176.000 -0.279 0.000 0.957 494 Q CA 1.059 56.740 55.803 -0.203 0.000 0.857 494 Q CB 0.163 28.766 28.738 -0.225 0.000 0.929 494 Q HN 0.156 nan 8.270 nan 0.000 0.453 495 V N 0.499 120.181 119.914 -0.387 0.000 2.515 495 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 495 V C 2.387 178.390 176.094 -0.152 0.000 1.058 495 V CA 1.800 63.898 62.300 -0.337 0.000 1.064 495 V CB -0.516 31.106 31.823 -0.335 0.000 0.675 495 V HN 0.331 nan 8.190 nan 0.000 0.461 496 R N -0.120 120.317 120.500 -0.104 0.000 2.119 496 R HA -0.064 4.276 4.340 -0.000 0.000 0.222 496 R C 2.190 178.472 176.300 -0.030 0.000 1.088 496 R CA 1.049 57.123 56.100 -0.043 0.000 0.984 496 R CB -0.080 30.207 30.300 -0.021 0.000 0.884 496 R HN 0.424 nan 8.270 nan 0.000 0.447 497 V N 1.693 121.574 119.914 -0.055 0.000 2.295 497 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 497 V C 2.363 178.442 176.094 -0.025 0.000 1.049 497 V CA 1.580 63.860 62.300 -0.033 0.000 1.024 497 V CB -0.557 31.233 31.823 -0.054 0.000 0.648 497 V HN 0.293 nan 8.190 nan 0.000 0.447 498 L N 0.037 121.221 121.223 -0.065 0.000 1.989 498 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 498 L C 2.491 179.341 176.870 -0.033 0.000 1.071 498 L CA 2.588 57.391 54.840 -0.061 0.000 0.749 498 L CB -1.083 40.912 42.059 -0.107 0.000 0.890 498 L HN 0.329 nan 8.230 nan 0.000 0.431 499 T N -0.419 114.116 114.554 -0.033 0.000 2.759 499 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 499 T C 1.471 176.177 174.700 0.009 0.000 1.042 499 T CA 1.596 63.690 62.100 -0.010 0.000 1.140 499 T CB -0.362 68.503 68.868 -0.006 0.000 0.864 499 T HN 0.419 nan 8.240 nan 0.000 0.455 500 D N 0.980 121.395 120.400 0.025 0.000 2.144 500 D HA 0.044 4.684 4.640 -0.000 0.000 0.200 500 D C 2.307 178.632 176.300 0.043 0.000 0.978 500 D CA 1.048 55.076 54.000 0.046 0.000 0.833 500 D CB -0.371 40.506 40.800 0.128 0.000 0.961 500 D HN 0.407 nan 8.370 nan 0.000 0.470 501 A N 0.495 123.338 122.820 0.038 0.000 1.898 501 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 501 A C 2.464 180.063 177.584 0.026 0.000 1.181 501 A CA 0.981 53.039 52.037 0.036 0.000 0.620 501 A CB -0.660 18.351 19.000 0.018 0.000 0.819 501 A HN 0.140 nan 8.150 nan 0.000 0.442 502 V N 0.477 120.399 119.914 0.013 0.000 2.626 502 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 502 V C 1.977 178.083 176.094 0.020 0.000 1.067 502 V CA 2.229 64.535 62.300 0.010 0.000 1.081 502 V CB -0.747 31.077 31.823 0.002 0.000 0.686 502 V HN 0.475 nan 8.190 nan 0.000 0.468 503 D N -0.089 120.327 120.400 0.025 0.000 2.149 503 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 503 D C 1.888 178.227 176.300 0.065 0.000 0.972 503 D CA 0.943 54.962 54.000 0.032 0.000 0.835 503 D CB -0.277 40.533 40.800 0.017 0.000 0.966 503 D HN 0.342 nan 8.370 nan 0.000 0.476 504 D N 0.040 120.493 120.400 0.087 0.000 2.265 504 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 504 D C 1.792 178.138 176.300 0.076 0.000 0.977 504 D CA 0.610 54.711 54.000 0.168 0.000 0.871 504 D CB 0.092 40.993 40.800 0.170 0.000 0.925 504 D HN 0.476 nan 8.370 nan 0.000 0.485 505 I N -3.962 116.627 120.570 0.032 0.000 4.081 505 I HA 0.194 4.364 4.170 -0.000 0.000 0.333 505 I C 1.145 177.261 176.117 -0.001 0.000 1.413 505 I CA -0.066 61.231 61.300 -0.006 0.000 1.110 505 I CB 0.671 38.664 38.000 -0.013 0.000 1.082 505 I HN -0.345 nan 8.210 nan 0.000 0.402 506 T N 1.009 115.572 114.554 0.016 0.000 2.976 506 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 506 T C 0.720 175.428 174.700 0.014 0.000 1.051 506 T CA 1.167 63.275 62.100 0.013 0.000 1.141 506 T CB -0.020 68.859 68.868 0.018 0.000 0.881 506 T HN 0.657 nan 8.240 nan 0.000 0.461 507 S N -0.958 114.759 115.700 0.028 0.000 2.586 507 S HA 0.381 4.851 4.470 -0.000 0.000 0.277 507 S C 0.435 175.074 174.600 0.065 0.000 1.131 507 S CA -0.846 57.371 58.200 0.029 0.000 0.848 507 S CB 0.480 63.695 63.200 0.024 0.000 1.091 507 S HN 0.124 nan 8.310 nan 0.000 0.453 508 I N 1.050 121.651 120.570 0.052 0.000 2.286 508 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 508 I C 1.598 177.800 176.117 0.143 0.000 1.115 508 I CA 1.859 63.222 61.300 0.104 0.000 1.392 508 I CB -0.261 37.771 38.000 0.052 0.000 1.065 508 I HN 0.775 nan 8.210 nan 0.000 0.418 509 D N 0.883 121.326 120.400 0.073 0.000 2.092 509 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 509 D C 1.649 177.970 176.300 0.035 0.000 0.994 509 D CA 1.794 55.820 54.000 0.043 0.000 0.828 509 D CB -0.463 40.350 40.800 0.022 0.000 0.963 509 D HN 0.418 nan 8.370 nan 0.000 0.450 510 D N 0.186 120.612 120.400 0.044 0.000 2.123 510 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 510 D C 1.742 178.057 176.300 0.024 0.000 0.992 510 D CA 0.419 54.435 54.000 0.026 0.000 0.833 510 D CB -0.528 40.294 40.800 0.038 0.000 0.954 510 D HN 0.159 nan 8.370 nan 0.000 0.455 511 F N 1.018 120.933 119.950 -0.057 0.000 2.126 511 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 511 F C 1.854 177.596 175.800 -0.096 0.000 1.096 511 F CA 1.246 59.201 58.000 -0.075 0.000 1.255 511 F CB -0.282 38.684 39.000 -0.056 0.000 0.997 511 F HN -0.062 nan 8.300 nan 0.000 0.479 512 L N -0.258 120.803 121.223 -0.270 0.000 2.156 512 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 512 L C 2.814 179.497 176.870 -0.313 0.000 1.095 512 L CA 0.874 55.495 54.840 -0.365 0.000 0.770 512 L CB -1.288 40.690 42.059 -0.135 0.000 0.914 512 L HN 0.234 nan 8.230 nan 0.000 0.439 513 A N 0.105 122.804 122.820 -0.201 0.000 1.883 513 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 513 A C 2.368 179.831 177.584 -0.202 0.000 1.186 513 A CA 1.958 53.903 52.037 -0.154 0.000 0.624 513 A CB -0.864 18.083 19.000 -0.088 0.000 0.822 513 A HN 0.163 nan 8.150 nan 0.000 0.444 514 V N -0.116 119.637 119.914 -0.269 0.000 2.261 514 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 514 V C 2.813 178.565 176.094 -0.570 0.000 1.047 514 V CA 2.370 64.445 62.300 -0.375 0.000 1.015 514 V CB -0.968 30.623 31.823 -0.386 0.000 0.642 514 V HN 0.578 nan 8.190 nan 0.000 0.446 515 S N -0.650 114.663 115.700 -0.645 0.000 2.372 515 S HA -0.333 4.137 4.470 -0.000 0.000 0.227 515 S C 1.998 176.391 174.600 -0.346 0.000 1.044 515 S CA 2.123 59.967 58.200 -0.592 0.000 1.050 515 S CB -0.409 62.326 63.200 -0.775 0.000 0.901 515 S HN 0.742 nan 8.310 nan 0.000 0.447 516 E N 1.142 121.158 120.200 -0.306 0.000 2.058 516 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 516 E C 1.771 178.337 176.600 -0.056 0.000 0.997 516 E CA 1.224 57.484 56.400 -0.233 0.000 0.801 516 E CB -0.082 29.480 29.700 -0.230 0.000 0.746 516 E HN 0.395 nan 8.360 nan 0.000 0.450 517 N N 0.295 118.977 118.700 -0.030 0.000 2.013 517 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 517 N C 1.779 177.397 175.510 0.180 0.000 1.051 517 N CA 1.620 54.728 53.050 0.098 0.000 0.851 517 N CB -0.943 37.618 38.487 0.123 0.000 1.044 517 N HN 0.467 nan 8.380 nan 0.000 0.422 518 H N 0.536 119.582 119.070 -0.039 0.000 2.319 518 H HA -0.070 4.485 4.556 -0.000 0.000 0.297 518 H C 1.962 177.281 175.328 -0.016 0.000 1.097 518 H CA 0.680 56.710 56.048 -0.029 0.000 1.285 518 H CB 0.076 29.809 29.762 -0.048 0.000 1.368 518 H HN 0.111 nan 8.280 nan 0.000 0.495 519 I N 0.783 121.410 120.570 0.095 0.000 2.163 519 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 519 I C 2.531 178.706 176.117 0.096 0.000 1.085 519 I CA 0.941 62.265 61.300 0.039 0.000 1.347 519 I CB -0.809 37.162 38.000 -0.049 0.000 1.044 519 I HN 0.240 nan 8.210 nan 0.000 0.408 520 L N 1.476 122.806 121.223 0.178 0.000 2.046 520 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 520 L C 2.573 179.488 176.870 0.074 0.000 1.077 520 L CA 1.976 56.930 54.840 0.191 0.000 0.747 520 L CB -0.797 41.411 42.059 0.248 0.000 0.896 520 L HN 0.460 nan 8.230 nan 0.000 0.432 521 E N -2.017 118.225 120.200 0.070 0.000 2.107 521 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 521 E C 1.290 177.910 176.600 0.033 0.000 0.982 521 E CA 1.203 57.623 56.400 0.033 0.000 0.809 521 E CB -0.545 29.162 29.700 0.011 0.000 0.756 521 E HN 0.456 nan 8.360 nan 0.000 0.459 522 D N 0.886 121.312 120.400 0.043 0.000 2.348 522 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 522 D C 1.879 178.226 176.300 0.079 0.000 0.970 522 D CA 0.477 54.509 54.000 0.054 0.000 0.889 522 D CB 0.606 41.440 40.800 0.057 0.000 0.912 522 D HN 0.125 nan 8.370 nan 0.000 0.524 523 V N 0.708 120.658 119.914 0.060 0.000 2.725 523 V HA -0.059 4.061 4.120 -0.000 0.000 0.247 523 V C 1.577 177.731 176.094 0.099 0.000 1.058 523 V CA 1.149 63.490 62.300 0.070 0.000 1.080 523 V CB -0.229 31.591 31.823 -0.005 0.000 0.713 523 V HN 0.097 nan 8.190 nan 0.000 0.465 524 N N -0.455 118.280 118.700 0.057 0.000 2.331 524 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 524 N C 1.533 177.077 175.510 0.056 0.000 1.019 524 N CA 0.838 53.916 53.050 0.046 0.000 0.881 524 N CB 0.037 38.532 38.487 0.014 0.000 0.972 524 N HN 0.456 nan 8.380 nan 0.000 0.435 525 K N -0.147 120.290 120.400 0.061 0.000 2.361 525 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 525 K C 1.798 178.449 176.600 0.084 0.000 1.039 525 K CA 0.166 56.486 56.287 0.053 0.000 1.001 525 K CB 0.160 32.684 32.500 0.039 0.000 0.795 525 K HN 0.169 nan 8.250 nan 0.000 0.495 526 C N 0.354 119.740 119.300 0.144 0.000 2.492 526 C HA 0.026 4.486 4.460 -0.000 0.000 0.279 526 C C 2.404 177.536 174.990 0.236 0.000 1.335 526 C CA 0.168 59.328 59.018 0.237 0.000 1.734 526 C CB -0.413 27.552 27.740 0.374 0.000 2.027 526 C HN 0.179 nan 8.230 nan 0.000 0.496 527 V N 1.691 121.741 119.914 0.226 0.000 2.244 527 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 527 V C 2.401 178.510 176.094 0.025 0.000 1.042 527 V CA 1.962 64.361 62.300 0.164 0.000 1.006 527 V CB -0.577 31.339 31.823 0.155 0.000 0.641 527 V HN 0.431 nan 8.190 nan 0.000 0.446 528 I N 0.715 121.303 120.570 0.029 0.000 2.361 528 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 528 I C 2.636 178.741 176.117 -0.020 0.000 1.133 528 I CA 1.797 63.096 61.300 -0.001 0.000 1.413 528 I CB -1.778 36.226 38.000 0.006 0.000 1.073 528 I HN 0.308 nan 8.210 nan 0.000 0.424 529 A N 1.020 123.833 122.820 -0.012 0.000 1.873 529 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 529 A C 2.313 179.851 177.584 -0.076 0.000 1.186 529 A CA 1.366 53.387 52.037 -0.027 0.000 0.616 529 A CB -0.941 18.060 19.000 0.001 0.000 0.823 529 A HN 0.374 nan 8.150 nan 0.000 0.442 530 L N 0.126 121.262 121.223 -0.144 0.000 2.127 530 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 530 L C 2.378 179.145 176.870 -0.171 0.000 1.089 530 L CA 2.287 56.976 54.840 -0.252 0.000 0.757 530 L CB -0.657 41.070 42.059 -0.554 0.000 0.899 530 L HN 0.526 nan 8.230 nan 0.000 0.434 531 Q N -0.281 119.448 119.800 -0.119 0.000 2.083 531 Q HA -0.198 4.142 4.340 -0.000 0.000 0.198 531 Q C 1.758 177.722 176.000 -0.060 0.000 0.969 531 Q CA 1.647 57.403 55.803 -0.079 0.000 0.838 531 Q CB -0.193 28.514 28.738 -0.051 0.000 0.900 531 Q HN 0.802 nan 8.270 nan 0.000 0.436 532 E N 1.069 121.238 120.200 -0.052 0.000 2.502 532 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 532 E C -0.348 176.227 176.600 -0.042 0.000 1.062 532 E CA 0.001 56.377 56.400 -0.039 0.000 0.867 532 E CB -0.060 29.623 29.700 -0.028 0.000 0.888 532 E HN 0.012 nan 8.360 nan 0.000 0.510 533 K N 1.363 121.728 120.400 -0.059 0.000 3.939 533 K HA -0.129 4.191 4.320 -0.000 0.000 0.281 533 K C -0.996 175.578 176.600 -0.044 0.000 0.981 533 K CA 0.802 57.054 56.287 -0.058 0.000 0.833 533 K CB -1.116 31.356 32.500 -0.048 0.000 1.501 533 K HN 0.275 nan 8.250 nan 0.000 0.445 534 D N 1.561 121.935 120.400 -0.044 0.000 2.479 534 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 534 D C 1.072 177.357 176.300 -0.025 0.000 1.119 534 D CA -0.343 53.641 54.000 -0.028 0.000 0.922 534 D CB 0.956 41.744 40.800 -0.020 0.000 1.014 534 D HN 0.002 nan 8.370 nan 0.000 0.510 535 V N 2.814 122.713 119.914 -0.025 0.000 2.453 535 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 535 V C 1.803 177.892 176.094 -0.007 0.000 1.068 535 V CA 1.581 63.869 62.300 -0.019 0.000 1.070 535 V CB -0.195 31.617 31.823 -0.018 0.000 0.664 535 V HN 0.490 nan 8.190 nan 0.000 0.461 536 D N 0.782 121.179 120.400 -0.005 0.000 2.075 536 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 536 D C 2.267 178.573 176.300 0.010 0.000 0.985 536 D CA 1.760 55.761 54.000 0.002 0.000 0.834 536 D CB -0.765 40.035 40.800 -0.000 0.000 0.987 536 D HN 0.445 nan 8.370 nan 0.000 0.452 537 G N 1.567 110.372 108.800 0.008 0.000 2.513 537 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 537 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 537 G C 1.684 176.606 174.900 0.038 0.000 1.160 537 G CA 1.082 46.193 45.100 0.019 0.000 0.767 537 G HN 0.212 nan 8.290 nan 0.000 0.571 538 L N 1.141 122.384 121.223 0.033 0.000 1.978 538 L HA -0.174 4.166 4.340 -0.000 0.000 0.218 538 L C 2.384 179.297 176.870 0.072 0.000 1.075 538 L CA 2.790 57.667 54.840 0.061 0.000 0.767 538 L CB -0.697 41.376 42.059 0.024 0.000 0.890 538 L HN 0.220 nan 8.230 nan 0.000 0.434 539 D N -0.885 119.539 120.400 0.041 0.000 2.116 539 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 539 D C 2.192 178.522 176.300 0.049 0.000 0.998 539 D CA 1.264 55.285 54.000 0.036 0.000 0.836 539 D CB -0.223 40.589 40.800 0.020 0.000 0.951 539 D HN 0.333 nan 8.370 nan 0.000 0.449 540 R N 0.580 121.107 120.500 0.045 0.000 2.109 540 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 540 R C 2.646 178.987 176.300 0.068 0.000 1.132 540 R CA 1.869 57.997 56.100 0.046 0.000 0.907 540 R CB -1.947 28.373 30.300 0.033 0.000 0.825 540 R HN 0.390 nan 8.270 nan 0.000 0.432 541 T N 0.024 114.626 114.554 0.080 0.000 2.685 541 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 541 T C 2.092 176.889 174.700 0.161 0.000 1.034 541 T CA 1.874 64.039 62.100 0.109 0.000 1.149 541 T CB -0.504 68.439 68.868 0.125 0.000 0.860 541 T HN 0.345 nan 8.240 nan 0.000 0.449 542 A N 1.870 124.803 122.820 0.188 0.000 1.902 542 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 542 A C 2.788 180.486 177.584 0.190 0.000 1.181 542 A CA 1.619 53.806 52.037 0.250 0.000 0.623 542 A CB -1.561 17.513 19.000 0.123 0.000 0.818 542 A HN 0.659 nan 8.150 nan 0.000 0.443 543 G N -0.967 107.902 108.800 0.114 0.000 2.471 543 G HA2 0.103 4.063 3.960 -0.000 0.000 0.219 543 G HA3 0.103 4.063 3.960 -0.000 0.000 0.219 543 G C 1.518 176.471 174.900 0.087 0.000 1.125 543 G CA 1.279 46.432 45.100 0.087 0.000 0.775 543 G HN 0.744 nan 8.290 nan 0.000 0.548 544 A N 0.732 123.608 122.820 0.093 0.000 1.878 544 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 544 A C 2.320 179.954 177.584 0.083 0.000 1.192 544 A CA 0.743 52.826 52.037 0.078 0.000 0.619 544 A CB -0.221 18.817 19.000 0.065 0.000 0.837 544 A HN 0.301 nan 8.150 nan 0.000 0.446 545 I N -0.727 119.904 120.570 0.103 0.000 2.163 545 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 545 I C 2.732 178.887 176.117 0.063 0.000 1.085 545 I CA 1.799 63.136 61.300 0.061 0.000 1.347 545 I CB -0.347 37.678 38.000 0.040 0.000 1.044 545 I HN 0.325 nan 8.210 nan 0.000 0.408 546 R N 1.003 121.582 120.500 0.133 0.000 2.115 546 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 546 R C 2.317 178.664 176.300 0.078 0.000 1.111 546 R CA 1.364 57.535 56.100 0.118 0.000 0.976 546 R CB -0.415 29.972 30.300 0.145 0.000 0.870 546 R HN 0.455 nan 8.270 nan 0.000 0.445 547 G N 1.024 109.869 108.800 0.075 0.000 2.480 547 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 547 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 547 G C 1.312 176.250 174.900 0.063 0.000 1.200 547 G CA 0.367 45.505 45.100 0.063 0.000 0.782 547 G HN 0.194 nan 8.290 nan 0.000 0.554 548 R N 0.847 121.382 120.500 0.058 0.000 2.082 548 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 548 R C 3.039 179.367 176.300 0.047 0.000 1.136 548 R CA 1.455 57.584 56.100 0.049 0.000 0.935 548 R CB -1.441 28.863 30.300 0.006 0.000 0.842 548 R HN 0.331 nan 8.270 nan 0.000 0.430 549 A N 1.452 124.283 122.820 0.018 0.000 1.929 549 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 549 A C 2.453 180.069 177.584 0.055 0.000 1.211 549 A CA 2.703 54.748 52.037 0.014 0.000 0.657 549 A CB -0.856 18.144 19.000 0.000 0.000 0.827 549 A HN 0.452 nan 8.150 nan 0.000 0.462 550 A N -0.758 122.101 122.820 0.066 0.000 1.865 550 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 550 A C 2.268 179.918 177.584 0.110 0.000 1.191 550 A CA 1.999 54.083 52.037 0.080 0.000 0.623 550 A CB -0.562 18.477 19.000 0.066 0.000 0.826 550 A HN 0.601 nan 8.150 nan 0.000 0.444 551 R N -0.465 120.102 120.500 0.111 0.000 2.083 551 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 551 R C 1.999 178.443 176.300 0.239 0.000 1.137 551 R CA 1.888 58.068 56.100 0.133 0.000 0.951 551 R CB -0.527 29.877 30.300 0.173 0.000 0.851 551 R HN 0.293 nan 8.270 nan 0.000 0.434 552 V N 1.595 121.680 119.914 0.285 0.000 2.287 552 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 552 V C 2.453 178.665 176.094 0.197 0.000 1.053 552 V CA 1.762 64.248 62.300 0.311 0.000 1.027 552 V CB -0.450 31.433 31.823 0.100 0.000 0.646 552 V HN 0.336 nan 8.190 nan 0.000 0.447 553 I N -0.183 120.465 120.570 0.129 0.000 2.127 553 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 553 I C 2.476 178.655 176.117 0.104 0.000 1.075 553 I CA 2.276 63.630 61.300 0.090 0.000 1.334 553 I CB -1.679 36.362 38.000 0.068 0.000 1.040 553 I HN 0.489 nan 8.210 nan 0.000 0.405 554 H N 1.733 120.819 119.070 0.027 0.000 2.267 554 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 554 H C 2.287 177.604 175.328 -0.019 0.000 1.080 554 H CA 2.327 58.377 56.048 0.002 0.000 1.278 554 H CB -0.358 29.402 29.762 -0.003 0.000 1.365 554 H HN 0.075 nan 8.280 nan 0.000 0.489 555 V N 0.800 120.909 119.914 0.326 0.000 2.219 555 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 555 V C 3.160 179.280 176.094 0.043 0.000 1.053 555 V CA 1.827 64.204 62.300 0.128 0.000 1.009 555 V CB -0.994 30.716 31.823 -0.188 0.000 0.636 555 V HN 0.267 nan 8.190 nan 0.000 0.445 556 V N 0.051 120.011 119.914 0.077 0.000 2.324 556 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 556 V C 2.537 178.637 176.094 0.010 0.000 1.060 556 V CA 2.780 65.113 62.300 0.055 0.000 1.042 556 V CB -1.160 30.708 31.823 0.075 0.000 0.650 556 V HN 0.670 nan 8.190 nan 0.000 0.450 557 T N -1.163 113.384 114.554 -0.012 0.000 2.857 557 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 557 T C 2.092 176.738 174.700 -0.090 0.000 1.048 557 T CA 1.573 63.642 62.100 -0.050 0.000 1.139 557 T CB -0.257 68.569 68.868 -0.070 0.000 0.874 557 T HN 0.506 nan 8.240 nan 0.000 0.455 558 S N 0.441 116.062 115.700 -0.133 0.000 2.399 558 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 558 S C 1.010 175.571 174.600 -0.066 0.000 1.022 558 S CA 0.840 58.951 58.200 -0.148 0.000 0.983 558 S CB -0.182 62.940 63.200 -0.130 0.000 0.803 558 S HN 0.361 nan 8.310 nan 0.000 0.480 567 V N 0.818 120.711 119.914 -0.034 0.000 2.591 567 V HA 0.033 4.153 4.120 -0.000 0.000 0.249 567 V C 2.362 178.353 176.094 -0.172 0.000 1.053 567 V CA 2.026 64.208 62.300 -0.198 0.000 1.068 567 V CB -1.029 30.556 31.823 -0.396 0.000 0.689 567 V HN 0.551 nan 8.190 nan 0.000 0.462 568 Y N 1.686 121.982 120.300 -0.006 0.000 2.133 568 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 568 Y C 2.985 178.881 175.900 -0.008 0.000 1.134 568 Y CA 1.400 59.496 58.100 -0.006 0.000 1.133 568 Y CB -1.947 36.510 38.460 -0.006 0.000 0.987 568 Y HN 0.365 nan 8.280 nan 0.000 0.502 569 T N -1.539 113.150 114.554 0.225 0.000 2.996 569 T HA -0.224 4.126 4.350 -0.000 0.000 0.271 569 T C 1.511 176.247 174.700 0.060 0.000 1.126 569 T CA 1.510 63.674 62.100 0.106 0.000 1.103 569 T CB -0.288 68.629 68.868 0.082 0.000 0.870 569 T HN 0.591 nan 8.240 nan 0.000 0.528 570 E N 1.001 121.230 120.200 0.048 0.000 2.045 570 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 570 E C 2.213 178.817 176.600 0.006 0.000 0.968 570 E CA 0.531 56.939 56.400 0.014 0.000 0.813 570 E CB -0.088 29.607 29.700 -0.008 0.000 0.780 570 E HN 0.347 nan 8.360 nan 0.000 0.455 571 K N 0.527 120.928 120.400 0.000 0.000 2.089 571 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 571 K C 1.836 178.441 176.600 0.007 0.000 1.048 571 K CA 1.801 58.087 56.287 -0.003 0.000 0.926 571 K CB -0.578 31.918 32.500 -0.006 0.000 0.714 571 K HN 0.091 nan 8.250 nan 0.000 0.448 572 V N 0.858 120.785 119.914 0.022 0.000 2.221 572 V HA -0.242 3.878 4.120 -0.000 0.000 0.242 572 V C 2.332 178.433 176.094 0.011 0.000 1.041 572 V CA 2.069 64.381 62.300 0.020 0.000 0.995 572 V CB -0.580 31.262 31.823 0.032 0.000 0.635 572 V HN 0.316 nan 8.190 nan 0.000 0.448 573 L N 0.022 121.252 121.223 0.012 0.000 2.151 573 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 573 L C 2.603 179.473 176.870 0.000 0.000 1.084 573 L CA 1.935 56.778 54.840 0.004 0.000 0.764 573 L CB -0.581 41.480 42.059 0.004 0.000 0.891 573 L HN 0.465 nan 8.230 nan 0.000 0.435 574 E N 0.449 120.649 120.200 -0.000 0.000 2.007 574 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 574 E C 2.179 178.776 176.600 -0.005 0.000 0.999 574 E CA 1.624 58.022 56.400 -0.004 0.000 0.811 574 E CB -0.300 29.397 29.700 -0.005 0.000 0.762 574 E HN 0.333 nan 8.360 nan 0.000 0.450 575 A N -0.130 122.687 122.820 -0.006 0.000 1.958 575 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 575 A C 2.424 180.001 177.584 -0.011 0.000 1.178 575 A CA 2.444 54.474 52.037 -0.011 0.000 0.642 575 A CB -1.333 17.658 19.000 -0.015 0.000 0.816 575 A HN 0.433 nan 8.150 nan 0.000 0.453 576 T N -0.018 114.533 114.554 -0.005 0.000 2.545 576 T HA -0.162 4.188 4.350 -0.000 0.000 0.261 576 T C 1.913 176.612 174.700 -0.001 0.000 1.097 576 T CA 1.727 63.826 62.100 -0.001 0.000 1.189 576 T CB -0.291 68.578 68.868 0.002 0.000 0.863 576 T HN 0.591 nan 8.240 nan 0.000 0.405 577 K N 0.991 121.390 120.400 -0.001 0.000 2.127 577 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 577 K C 2.282 178.883 176.600 0.001 0.000 1.047 577 K CA 1.187 57.475 56.287 0.000 0.000 0.927 577 K CB -0.638 31.861 32.500 -0.001 0.000 0.716 577 K HN 0.323 nan 8.250 nan 0.000 0.450 578 L N 0.522 121.744 121.223 -0.002 0.000 2.089 578 L HA -0.246 4.093 4.340 -0.000 0.000 0.213 578 L C 2.436 179.305 176.870 -0.002 0.000 1.079 578 L CA 0.830 55.668 54.840 -0.003 0.000 0.758 578 L CB -0.558 41.497 42.059 -0.006 0.000 0.891 578 L HN 0.166 nan 8.230 nan 0.000 0.433 579 L N -0.222 120.998 121.223 -0.004 0.000 2.034 579 L HA -0.127 4.213 4.340 -0.000 0.000 0.203 579 L C 2.902 179.778 176.870 0.009 0.000 1.074 579 L CA 1.973 56.810 54.840 -0.005 0.000 0.748 579 L CB -0.546 41.504 42.059 -0.015 0.000 0.905 579 L HN 0.334 nan 8.230 nan 0.000 0.439 580 S N -0.464 115.244 115.700 0.013 0.000 2.374 580 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 580 S C 1.686 176.299 174.600 0.022 0.000 1.037 580 S CA 1.663 59.876 58.200 0.021 0.000 1.024 580 S CB -0.798 62.414 63.200 0.020 0.000 0.861 580 S HN 0.569 nan 8.310 nan 0.000 0.456 581 N N 0.629 119.338 118.700 0.015 0.000 2.409 581 N HA 0.131 4.871 4.740 -0.000 0.000 0.174 581 N C 1.194 176.714 175.510 0.016 0.000 1.037 581 N CA 1.328 54.387 53.050 0.015 0.000 0.898 581 N CB -0.039 38.453 38.487 0.010 0.000 1.010 581 N HN 0.524 nan 8.380 nan 0.000 0.445 582 T N 0.779 115.342 114.554 0.015 0.000 3.518 582 T HA 0.174 4.524 4.350 -0.000 0.000 0.211 582 T C 1.134 175.848 174.700 0.023 0.000 0.940 582 T CA -0.207 61.903 62.100 0.016 0.000 1.307 582 T CB -0.030 68.844 68.868 0.010 0.000 1.392 582 T HN -0.245 nan 8.240 nan 0.000 0.382 586 R N -0.611 119.921 120.500 0.052 0.000 2.237 586 R HA 0.094 4.434 4.340 -0.000 0.000 0.219 586 R C 1.732 178.062 176.300 0.050 0.000 1.080 586 R CA 1.226 57.350 56.100 0.041 0.000 0.995 586 R CB -0.275 30.049 30.300 0.040 0.000 0.875 586 R HN 0.283 nan 8.270 nan 0.000 0.462 587 F N 0.643 120.546 119.950 -0.078 0.000 2.446 587 F HA 0.064 4.591 4.527 -0.000 0.000 0.292 587 F C 1.787 177.520 175.800 -0.113 0.000 1.096 587 F CA 0.851 58.764 58.000 -0.145 0.000 1.438 587 F CB 0.028 38.938 39.000 -0.151 0.000 1.107 587 F HN -0.238 nan 8.300 nan 0.000 0.546 588 T N 0.356 114.796 114.554 -0.191 0.000 2.951 588 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 588 T C 1.650 176.233 174.700 -0.195 0.000 1.073 588 T CA 1.597 63.554 62.100 -0.239 0.000 1.134 588 T CB -0.196 68.641 68.868 -0.051 0.000 0.884 588 T HN 0.393 nan 8.240 nan 0.000 0.479 589 E N 0.788 120.914 120.200 -0.124 0.000 2.051 589 E HA -0.084 4.266 4.350 -0.000 0.000 0.189 589 E C 2.567 179.123 176.600 -0.073 0.000 0.979 589 E CA 0.584 56.940 56.400 -0.072 0.000 0.803 589 E CB -0.037 29.644 29.700 -0.032 0.000 0.761 589 E HN 0.322 nan 8.360 nan 0.000 0.451 590 Q N 0.569 120.307 119.800 -0.103 0.000 2.112 590 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 590 Q C 2.460 178.507 176.000 0.078 0.000 0.987 590 Q CA 1.120 56.913 55.803 -0.017 0.000 0.858 590 Q CB -0.632 28.053 28.738 -0.089 0.000 0.905 590 Q HN 0.206 nan 8.270 nan 0.000 0.420 591 V N 1.133 120.979 119.914 -0.114 0.000 2.295 591 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 591 V C 2.393 178.491 176.094 0.006 0.000 1.049 591 V CA 1.997 64.318 62.300 0.036 0.000 1.024 591 V CB -0.633 31.046 31.823 -0.240 0.000 0.648 591 V HN 0.310 nan 8.190 nan 0.000 0.447 592 E N 1.016 121.185 120.200 -0.052 0.000 2.097 592 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 592 E C 2.076 178.671 176.600 -0.009 0.000 1.000 592 E CA 1.994 58.376 56.400 -0.030 0.000 0.804 592 E CB -0.562 29.116 29.700 -0.037 0.000 0.740 592 E HN 0.518 nan 8.360 nan 0.000 0.454 593 A N 0.770 123.593 122.820 0.004 0.000 1.858 593 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 593 A C 2.347 179.935 177.584 0.006 0.000 1.190 593 A CA 2.003 54.046 52.037 0.010 0.000 0.617 593 A CB -1.060 17.955 19.000 0.025 0.000 0.827 593 A HN 0.399 nan 8.150 nan 0.000 0.443 594 A N -0.759 122.072 122.820 0.018 0.000 2.258 594 A HA 0.334 4.654 4.320 -0.000 0.000 0.206 594 A C 1.745 179.305 177.584 -0.039 0.000 1.222 594 A CA 1.017 53.036 52.037 -0.029 0.000 0.822 594 A CB -0.518 18.428 19.000 -0.090 0.000 0.804 594 A HN 0.290 nan 8.150 nan 0.000 0.483 595 V N 0.632 120.535 119.914 -0.018 0.000 2.326 595 V HA -0.170 3.950 4.120 -0.000 0.000 0.238 595 V C 2.421 178.503 176.094 -0.020 0.000 1.038 595 V CA 1.764 64.052 62.300 -0.019 0.000 1.032 595 V CB -0.588 31.228 31.823 -0.013 0.000 0.675 595 V HN 0.850 nan 8.190 nan 0.000 0.467 596 E N 1.414 121.604 120.200 -0.015 0.000 2.472 596 E HA 0.024 4.374 4.350 -0.000 0.000 0.200 596 E C 1.059 177.649 176.600 -0.017 0.000 1.046 596 E CA 0.747 57.138 56.400 -0.014 0.000 0.871 596 E CB -0.146 29.548 29.700 -0.010 0.000 0.806 596 E HN 0.545 nan 8.360 nan 0.000 0.533 608 E N 0.120 120.346 120.200 0.042 0.000 2.511 608 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 608 E C 1.192 177.869 176.600 0.129 0.000 1.066 608 E CA 0.161 56.603 56.400 0.069 0.000 0.871 608 E CB -0.044 29.671 29.700 0.025 0.000 0.863 608 E HN 0.241 nan 8.360 nan 0.000 0.520 609 N N 1.788 120.547 118.700 0.097 0.000 2.109 609 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 609 N C 1.536 177.115 175.510 0.115 0.000 1.034 609 N CA 0.954 54.059 53.050 0.092 0.000 0.846 609 N CB -0.155 38.367 38.487 0.059 0.000 1.010 609 N HN 0.277 nan 8.380 nan 0.000 0.425 610 E N -0.064 120.202 120.200 0.110 0.000 2.187 610 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 610 E C 1.357 178.043 176.600 0.143 0.000 1.004 610 E CA 1.042 57.506 56.400 0.105 0.000 0.813 610 E CB -0.118 29.639 29.700 0.095 0.000 0.736 610 E HN 0.323 nan 8.360 nan 0.000 0.468 611 F N 0.302 120.283 119.950 0.051 0.000 2.213 611 F HA 0.082 4.609 4.527 -0.000 0.000 0.272 611 F C 2.055 177.921 175.800 0.110 0.000 1.095 611 F CA 0.455 58.504 58.000 0.082 0.000 1.128 611 F CB -0.156 38.874 39.000 0.050 0.000 1.091 611 F HN -0.197 nan 8.300 nan 0.000 0.530 612 I N 0.956 121.825 120.570 0.498 0.000 2.227 612 I HA -0.408 3.762 4.170 -0.000 0.000 0.250 612 I C 1.609 177.806 176.117 0.133 0.000 1.087 612 I CA 1.800 63.284 61.300 0.305 0.000 1.352 612 I CB -0.558 37.559 38.000 0.195 0.000 1.043 612 I HN 0.375 nan 8.210 nan 0.000 0.425 613 D N 0.472 120.932 120.400 0.100 0.000 2.201 613 D HA 0.021 4.661 4.640 -0.000 0.000 0.209 613 D C 2.287 178.602 176.300 0.024 0.000 0.961 613 D CA 1.287 55.317 54.000 0.049 0.000 0.861 613 D CB -0.027 40.801 40.800 0.047 0.000 0.997 613 D HN 0.340 nan 8.370 nan 0.000 0.486 614 A N 1.425 124.261 122.820 0.026 0.000 1.930 614 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 614 A C 2.369 179.944 177.584 -0.014 0.000 1.175 614 A CA 2.169 54.218 52.037 0.019 0.000 0.627 614 A CB -0.542 18.479 19.000 0.035 0.000 0.815 614 A HN 0.300 nan 8.150 nan 0.000 0.443 615 S N 0.063 115.731 115.700 -0.053 0.000 2.368 615 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 615 S C 2.018 176.492 174.600 -0.211 0.000 1.030 615 S CA 1.228 59.286 58.200 -0.236 0.000 0.999 615 S CB -0.523 62.580 63.200 -0.162 0.000 0.844 615 S HN 0.597 nan 8.310 nan 0.000 0.459 616 R N 0.309 120.763 120.500 -0.078 0.000 2.105 616 R HA 0.024 4.364 4.340 -0.000 0.000 0.239 616 R C 2.271 178.570 176.300 -0.003 0.000 1.135 616 R CA 1.350 57.426 56.100 -0.039 0.000 0.967 616 R CB -0.685 29.599 30.300 -0.025 0.000 0.861 616 R HN 0.353 nan 8.270 nan 0.000 0.442 617 L N 0.560 121.767 121.223 -0.026 0.000 2.131 617 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 617 L C 2.005 178.847 176.870 -0.046 0.000 1.092 617 L CA 1.363 56.195 54.840 -0.014 0.000 0.759 617 L CB -0.139 41.912 42.059 -0.014 0.000 0.903 617 L HN -0.062 nan 8.230 nan 0.000 0.435 618 V N -1.220 118.614 119.914 -0.132 0.000 2.332 618 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 618 V C 2.183 178.201 176.094 -0.128 0.000 1.055 618 V CA 2.166 64.340 62.300 -0.209 0.000 1.038 618 V CB -1.021 30.495 31.823 -0.511 0.000 0.651 618 V HN 0.597 nan 8.190 nan 0.000 0.450 619 Y N 1.430 121.620 120.300 -0.184 0.000 2.109 619 Y HA -0.222 4.328 4.550 -0.000 0.000 0.285 619 Y C 2.531 178.374 175.900 -0.095 0.000 1.131 619 Y CA 2.054 60.076 58.100 -0.130 0.000 1.121 619 Y CB -0.444 37.951 38.460 -0.108 0.000 0.987 619 Y HN 0.287 nan 8.280 nan 0.000 0.495 620 D N 0.086 120.595 120.400 0.182 0.000 2.149 620 D HA -0.236 4.403 4.640 -0.000 0.000 0.194 620 D C 2.248 178.500 176.300 -0.080 0.000 1.001 620 D CA 1.676 55.723 54.000 0.078 0.000 0.849 620 D CB -0.858 39.998 40.800 0.093 0.000 0.939 620 D HN 0.610 nan 8.370 nan 0.000 0.449 621 G N 1.440 110.190 108.800 -0.083 0.000 2.433 621 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 621 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 621 G C 1.655 176.474 174.900 -0.134 0.000 1.186 621 G CA 0.346 45.392 45.100 -0.090 0.000 0.779 621 G HN 0.180 nan 8.290 nan 0.000 0.543 622 I N 0.827 121.277 120.570 -0.201 0.000 2.286 622 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 622 I C 2.622 178.580 176.117 -0.265 0.000 1.115 622 I CA 1.123 62.286 61.300 -0.228 0.000 1.392 622 I CB -0.924 36.907 38.000 -0.282 0.000 1.065 622 I HN 0.223 nan 8.210 nan 0.000 0.418 623 R N 0.977 121.253 120.500 -0.373 0.000 2.092 623 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 623 R C 1.855 178.061 176.300 -0.157 0.000 1.119 623 R CA 1.480 57.390 56.100 -0.318 0.000 0.970 623 R CB 0.014 30.078 30.300 -0.393 0.000 0.864 623 R HN 0.320 nan 8.270 nan 0.000 0.440 624 D N 0.537 120.866 120.400 -0.118 0.000 2.097 624 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 624 D C 1.992 178.260 176.300 -0.053 0.000 0.984 624 D CA 1.356 55.318 54.000 -0.064 0.000 0.826 624 D CB -0.135 40.639 40.800 -0.045 0.000 0.973 624 D HN 0.307 nan 8.370 nan 0.000 0.460 625 I N 1.078 121.612 120.570 -0.059 0.000 2.118 625 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 625 I C 2.740 178.839 176.117 -0.029 0.000 1.070 625 I CA 1.173 62.452 61.300 -0.035 0.000 1.327 625 I CB -0.347 37.634 38.000 -0.032 0.000 1.034 625 I HN -0.045 nan 8.210 nan 0.000 0.405 626 R N 1.554 122.022 120.500 -0.054 0.000 2.103 626 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 626 R C 2.257 178.541 176.300 -0.027 0.000 1.142 626 R CA 1.774 57.847 56.100 -0.045 0.000 0.960 626 R CB -0.108 30.141 30.300 -0.085 0.000 0.858 626 R HN 0.353 nan 8.270 nan 0.000 0.439 627 K N -0.046 120.335 120.400 -0.033 0.000 1.985 627 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 627 K C 2.216 178.816 176.600 -0.001 0.000 1.047 627 K CA 1.511 57.787 56.287 -0.017 0.000 0.932 627 K CB -0.295 32.194 32.500 -0.019 0.000 0.716 627 K HN 0.246 nan 8.250 nan 0.000 0.439 628 A N 1.355 124.175 122.820 -0.000 0.000 1.917 628 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 628 A C 2.446 180.048 177.584 0.031 0.000 1.182 628 A CA 1.770 53.816 52.037 0.014 0.000 0.633 628 A CB -0.906 18.101 19.000 0.010 0.000 0.819 628 A HN 0.096 nan 8.150 nan 0.000 0.448 629 V N 0.344 120.272 119.914 0.023 0.000 2.252 629 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 629 V C 1.810 177.922 176.094 0.031 0.000 1.056 629 V CA 1.478 63.796 62.300 0.030 0.000 1.022 629 V CB -1.076 30.762 31.823 0.025 0.000 0.641 629 V HN 0.534 nan 8.190 nan 0.000 0.445 630 L N 0.000 121.236 121.223 0.022 0.000 2.949 630 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 630 L CA 0.000 54.852 54.840 0.020 0.000 0.813 630 L CB 0.000 42.066 42.059 0.012 0.000 0.961 630 L HN 0.000 nan 8.230 nan 0.000 0.502