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 2zo2_1_B DATA FIRST_RESID 417 DATA SEQUENCE HMPANHFGPI PGVPVGTMWR FRVQVSESGV HRPHVAGIHG RSNDGAYSLV DATA SEQUENCE LAGGYEDDVD NGNYFTYTGS GGRDXXXXXX XXGQSSDQKL TNNNRALALN DATA SEQUENCE CHSPINEKGA EAEDWRQGKP VRVVRNMKGG KHSKYAPAEG NRYDGIYKVV DATA SEQUENCE KYWPERGKSG FLVWRYLLRR DDTEPEPWTR EGKDRTRQLG LTMQYPEGYL DATA SEQUENCE EALANKEKS 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 417 H HA 0.000 nan 4.556 nan 0.000 0.296 417 H C 0.000 175.280 175.328 -0.080 0.000 0.993 417 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 417 H CB 0.000 29.733 29.762 -0.048 0.000 1.292 418 M N 3.339 122.949 119.600 0.016 0.000 2.106 418 M HA 0.357 4.838 4.480 0.002 0.000 0.288 418 M C -2.632 173.566 176.300 -0.171 0.000 0.941 418 M CA -2.023 53.198 55.300 -0.131 0.000 0.934 418 M CB 1.072 33.587 32.600 -0.143 0.000 1.551 418 M HN 0.223 nan 8.290 nan 0.000 0.437 419 P HA 0.085 nan 4.420 nan 0.000 0.264 419 P C 0.007 177.213 177.300 -0.158 0.000 1.179 419 P CA 0.146 63.175 63.100 -0.118 0.000 0.763 419 P CB 0.488 32.142 31.700 -0.077 0.000 0.806 420 A N 3.340 126.041 122.820 -0.199 0.000 2.015 420 A HA -0.154 4.167 4.320 0.002 0.000 0.219 420 A C 1.524 178.725 177.584 -0.639 0.000 1.163 420 A CA 1.283 53.148 52.037 -0.287 0.000 0.646 420 A CB -0.780 18.105 19.000 -0.191 0.000 0.806 420 A HN 0.755 nan 8.150 nan 0.000 0.448 421 N N -0.143 118.231 118.700 -0.543 0.000 2.322 421 N HA -0.034 4.708 4.740 0.002 0.000 0.216 421 N C -0.074 175.091 175.510 -0.574 0.000 1.144 421 N CA -0.205 52.375 53.050 -0.782 0.000 0.830 421 N CB -0.772 37.573 38.487 -0.238 0.000 1.034 421 N HN 0.537 nan 8.380 nan 0.000 0.484 422 H N 0.485 119.223 119.070 -0.553 0.000 2.800 422 H HA 0.283 4.840 4.556 0.002 0.000 0.291 422 H C -0.912 174.302 175.328 -0.190 0.000 1.076 422 H CA -0.376 55.527 56.048 -0.243 0.000 1.452 422 H CB -0.147 29.525 29.762 -0.150 0.000 1.461 422 H HN -0.044 nan 8.280 nan 0.000 0.488 423 F N 3.951 123.673 119.950 -0.379 0.000 2.377 423 F HA 0.480 5.007 4.527 0.001 0.000 0.328 423 F C 1.422 176.896 175.800 -0.544 0.000 1.094 423 F CA 1.033 58.882 58.000 -0.252 0.000 1.093 423 F CB 1.383 40.357 39.000 -0.043 0.000 1.214 423 F HN 0.961 nan 8.300 nan 0.000 0.518 424 G N 2.089 110.876 108.800 -0.021 0.000 2.610 424 G HA2 -0.094 3.867 3.960 0.002 0.000 0.304 424 G HA3 -0.094 3.867 3.960 0.002 0.000 0.304 424 G C -3.189 171.749 174.900 0.062 0.000 1.309 424 G CA -1.524 43.579 45.100 0.004 0.000 0.906 424 G HN 0.459 nan 8.290 nan 0.000 0.521 425 P HA 0.428 nan 4.420 nan 0.000 0.271 425 P C 0.145 177.611 177.300 0.278 0.000 1.218 425 P CA -0.457 62.790 63.100 0.245 0.000 0.780 425 P CB 0.536 32.380 31.700 0.240 0.000 0.901 426 I N 4.624 125.306 120.570 0.186 0.000 2.352 426 I HA 0.194 4.366 4.170 0.002 0.000 0.290 426 I C -2.041 174.146 176.117 0.118 0.000 1.036 426 I CA -2.702 58.681 61.300 0.139 0.000 1.336 426 I CB 0.532 38.562 38.000 0.051 0.000 1.407 426 I HN 0.137 nan 8.210 nan 0.000 0.497 427 P HA 0.253 nan 4.420 nan 0.000 0.271 427 P C 0.747 178.092 177.300 0.074 0.000 1.226 427 P CA 0.420 63.566 63.100 0.076 0.000 0.765 427 P CB 0.741 32.467 31.700 0.043 0.000 0.835 428 G N 1.766 110.614 108.800 0.080 0.000 2.201 428 G HA2 -0.171 3.791 3.960 0.002 0.000 0.212 428 G HA3 -0.171 3.791 3.960 0.002 0.000 0.212 428 G C -0.155 174.805 174.900 0.099 0.000 0.994 428 G CA -0.222 44.924 45.100 0.077 0.000 0.644 428 G HN 0.493 nan 8.290 nan 0.000 0.508 429 V N 3.284 123.272 119.914 0.124 0.000 2.305 429 V HA 0.511 4.633 4.120 0.002 0.000 0.275 429 V C -1.618 174.612 176.094 0.228 0.000 1.020 429 V CA -1.322 61.076 62.300 0.162 0.000 0.811 429 V CB 1.565 33.483 31.823 0.159 0.000 1.031 429 V HN 0.283 nan 8.190 nan 0.000 0.439 430 P HA 0.304 nan 4.420 nan 0.000 0.279 430 P C -0.079 177.383 177.300 0.269 0.000 1.252 430 P CA -0.193 63.025 63.100 0.197 0.000 0.811 430 P CB 1.978 33.729 31.700 0.084 0.000 1.035 431 V N -0.973 119.014 119.914 0.121 0.000 2.740 431 V HA 0.489 4.611 4.120 0.002 0.000 0.303 431 V C 1.137 177.204 176.094 -0.046 0.000 1.054 431 V CA 1.028 63.272 62.300 -0.094 0.000 1.106 431 V CB -0.308 31.328 31.823 -0.312 0.000 0.957 431 V HN 1.038 nan 8.190 nan 0.000 0.486 432 G N 2.873 111.649 108.800 -0.040 0.000 2.201 432 G HA2 -0.202 3.760 3.960 0.002 0.000 0.212 432 G HA3 -0.202 3.760 3.960 0.002 0.000 0.212 432 G C 0.301 175.145 174.900 -0.094 0.000 0.994 432 G CA 0.046 45.115 45.100 -0.051 0.000 0.644 432 G HN 1.216 nan 8.290 nan 0.000 0.508 433 T N 1.458 115.939 114.554 -0.123 0.000 2.926 433 T HA 0.571 4.923 4.350 0.002 0.000 0.307 433 T C 0.364 174.680 174.700 -0.640 0.000 1.059 433 T CA 0.661 62.523 62.100 -0.396 0.000 1.122 433 T CB 0.849 69.436 68.868 -0.468 0.000 0.972 433 T HN 0.294 nan 8.240 nan 0.000 0.545 434 M N 3.120 122.270 119.600 -0.750 0.000 2.090 434 M HA 0.333 4.814 4.480 0.002 0.000 0.277 434 M C -0.986 174.967 176.300 -0.578 0.000 0.935 434 M CA -0.467 54.493 55.300 -0.566 0.000 0.966 434 M CB 1.669 34.103 32.600 -0.277 0.000 1.635 434 M HN 0.509 nan 8.290 nan 0.000 0.446 435 W N 1.323 122.565 121.300 -0.097 0.000 2.449 435 W HA 0.413 5.073 4.660 0.001 0.000 0.331 435 W C 0.963 177.338 176.519 -0.241 0.000 1.119 435 W CA -0.724 56.531 57.345 -0.150 0.000 1.240 435 W CB 0.890 30.307 29.460 -0.071 0.000 1.251 435 W HN 0.692 nan 8.180 nan 0.000 0.576 436 R N 0.976 121.364 120.500 -0.187 0.000 2.119 436 R HA 0.036 4.377 4.340 0.002 0.000 0.222 436 R C -0.092 175.857 176.300 -0.586 0.000 1.088 436 R CA 1.225 57.024 56.100 -0.502 0.000 0.984 436 R CB -0.299 29.508 30.300 -0.822 0.000 0.884 436 R HN 0.255 nan 8.270 nan 0.000 0.447 437 F N -0.965 118.973 119.950 -0.019 0.000 2.598 437 F HA 0.483 5.011 4.527 0.002 0.000 0.327 437 F C 1.344 177.123 175.800 -0.036 0.000 1.057 437 F CA -1.182 56.792 58.000 -0.043 0.000 0.957 437 F CB 1.018 39.958 39.000 -0.099 0.000 1.278 437 F HN -0.358 nan 8.300 nan 0.000 0.484 438 R N 0.379 120.992 120.500 0.189 0.000 2.075 438 R HA -0.050 4.292 4.340 0.002 0.000 0.232 438 R C 1.886 178.158 176.300 -0.047 0.000 1.126 438 R CA 1.214 57.348 56.100 0.056 0.000 0.963 438 R CB -0.794 29.551 30.300 0.074 0.000 0.858 438 R HN 0.553 nan 8.270 nan 0.000 0.435 439 V N 1.357 121.217 119.914 -0.090 0.000 2.324 439 V HA -0.295 3.826 4.120 0.002 0.000 0.250 439 V C 2.349 178.340 176.094 -0.173 0.000 1.060 439 V CA 1.879 64.030 62.300 -0.249 0.000 1.042 439 V CB -0.716 30.942 31.823 -0.275 0.000 0.650 439 V HN 0.329 nan 8.190 nan 0.000 0.450 440 Q N -0.135 119.612 119.800 -0.089 0.000 2.079 440 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 440 Q C 2.396 178.091 176.000 -0.509 0.000 0.974 440 Q CA 1.828 57.552 55.803 -0.131 0.000 0.840 440 Q CB -0.332 28.460 28.738 0.091 0.000 0.898 440 Q HN 0.627 nan 8.270 nan 0.000 0.430 441 V N 0.401 119.955 119.914 -0.601 0.000 2.295 441 V HA -0.273 3.849 4.120 0.002 0.000 0.246 441 V C 2.155 177.928 176.094 -0.535 0.000 1.049 441 V CA 1.986 63.736 62.300 -0.917 0.000 1.024 441 V CB -0.698 30.820 31.823 -0.508 0.000 0.648 441 V HN 0.269 nan 8.190 nan 0.000 0.447 442 S N -0.385 115.150 115.700 -0.275 0.000 2.343 442 S HA -0.252 4.220 4.470 0.002 0.000 0.219 442 S C 1.993 176.489 174.600 -0.174 0.000 1.033 442 S CA 1.710 59.809 58.200 -0.169 0.000 1.014 442 S CB -0.387 62.832 63.200 0.033 0.000 0.915 442 S HN 0.634 nan 8.310 nan 0.000 0.435 443 E N 0.988 121.101 120.200 -0.144 0.000 2.136 443 E HA -0.181 4.170 4.350 0.002 0.000 0.202 443 E C 2.157 178.705 176.600 -0.086 0.000 1.019 443 E CA 1.393 57.742 56.400 -0.086 0.000 0.819 443 E CB -0.252 29.412 29.700 -0.059 0.000 0.739 443 E HN 0.364 nan 8.360 nan 0.000 0.458 444 S N -1.808 113.781 115.700 -0.185 0.000 2.447 444 S HA -0.055 4.417 4.470 0.002 0.000 0.233 444 S C 1.406 175.943 174.600 -0.106 0.000 1.006 444 S CA 1.221 59.351 58.200 -0.117 0.000 0.957 444 S CB -0.240 62.813 63.200 -0.245 0.000 0.773 444 S HN 0.561 nan 8.310 nan 0.000 0.507 445 G N -0.419 108.276 108.800 -0.175 0.000 2.141 445 G HA2 -0.216 3.746 3.960 0.002 0.000 0.242 445 G HA3 -0.216 3.746 3.960 0.002 0.000 0.242 445 G C 0.636 175.459 174.900 -0.129 0.000 0.982 445 G CA 0.392 45.398 45.100 -0.158 0.000 0.662 445 G HN 0.519 nan 8.290 nan 0.000 0.527 446 V N -0.732 119.066 119.914 -0.192 0.000 3.052 446 V HA 0.275 4.396 4.120 0.002 0.000 0.254 446 V C 0.836 176.917 176.094 -0.021 0.000 1.100 446 V CA 1.895 64.092 62.300 -0.172 0.000 1.112 446 V CB 0.170 31.792 31.823 -0.336 0.000 0.738 446 V HN 0.696 nan 8.190 nan 0.000 0.469 447 H N -0.954 118.013 119.070 -0.171 0.000 3.006 447 H HA 0.487 5.044 4.556 0.002 0.000 0.304 447 H C 0.889 176.122 175.328 -0.159 0.000 1.403 447 H CA 0.259 56.250 56.048 -0.094 0.000 1.615 447 H CB 0.278 29.989 29.762 -0.084 0.000 1.935 447 H HN -0.046 nan 8.280 nan 0.000 0.626 448 R N 3.116 123.340 120.500 -0.460 0.000 2.096 448 R HA -0.012 4.330 4.340 0.002 0.000 0.240 448 R C -1.437 174.548 176.300 -0.525 0.000 1.139 448 R CA 1.443 57.238 56.100 -0.507 0.000 0.952 448 R CB -2.270 27.636 30.300 -0.657 0.000 0.854 448 R HN 0.488 nan 8.270 nan 0.000 0.436 449 P HA -0.031 nan 4.420 nan 0.000 0.256 449 P C -0.329 176.863 177.300 -0.180 0.000 1.173 449 P CA 0.625 63.438 63.100 -0.479 0.000 0.768 449 P CB -0.027 31.387 31.700 -0.476 0.000 0.758 450 H N 1.463 120.430 119.070 -0.171 0.000 2.421 450 H HA -0.077 4.480 4.556 0.002 0.000 0.298 450 H C 1.209 176.520 175.328 -0.028 0.000 1.087 450 H CA 0.821 56.812 56.048 -0.094 0.000 1.330 450 H CB 0.366 30.077 29.762 -0.085 0.000 1.388 450 H HN 0.202 nan 8.280 nan 0.000 0.526 451 V N -0.716 119.263 119.914 0.109 0.000 3.251 451 V HA 0.243 4.364 4.120 0.002 0.000 0.239 451 V C 1.037 177.194 176.094 0.106 0.000 1.332 451 V CA 0.314 62.670 62.300 0.094 0.000 1.224 451 V CB 0.148 32.011 31.823 0.068 0.000 1.004 451 V HN 0.280 nan 8.190 nan 0.000 0.464 452 A N 1.102 123.974 122.820 0.088 0.000 2.520 452 A HA 0.459 4.781 4.320 0.002 0.000 0.235 452 A C 1.594 179.329 177.584 0.251 0.000 1.065 452 A CA 0.690 52.799 52.037 0.120 0.000 0.764 452 A CB 0.130 19.171 19.000 0.068 0.000 1.002 452 A HN 0.494 nan 8.150 nan 0.000 0.502 453 G N 0.307 109.233 108.800 0.210 0.000 2.712 453 G HA2 0.344 4.305 3.960 0.002 0.000 0.212 453 G HA3 0.344 4.305 3.960 0.002 0.000 0.212 453 G C 0.328 175.332 174.900 0.173 0.000 1.142 453 G CA 0.482 45.693 45.100 0.185 0.000 0.789 453 G HN 0.629 nan 8.290 nan 0.000 0.535 454 I N -1.101 119.639 120.570 0.284 0.000 2.802 454 I HA 0.390 4.561 4.170 0.002 0.000 0.298 454 I C -1.516 174.784 176.117 0.305 0.000 1.176 454 I CA -1.141 60.317 61.300 0.263 0.000 1.025 454 I CB 2.948 41.015 38.000 0.112 0.000 1.243 454 I HN 0.077 nan 8.210 nan 0.000 0.424 455 H N 5.509 124.672 119.070 0.154 0.000 2.589 455 H HA 0.725 5.283 4.556 0.002 0.000 0.335 455 H C -0.856 174.486 175.328 0.025 0.000 1.019 455 H CA -0.476 55.614 56.048 0.070 0.000 1.213 455 H CB 1.723 31.509 29.762 0.041 0.000 1.472 455 H HN 0.813 nan 8.280 nan 0.000 0.508 456 G N 3.624 112.383 108.800 -0.068 0.000 2.355 456 G HA2 0.221 4.182 3.960 0.002 0.000 0.296 456 G HA3 0.221 4.182 3.960 0.002 0.000 0.296 456 G C -1.896 172.915 174.900 -0.148 0.000 1.507 456 G CA -1.079 43.761 45.100 -0.433 0.000 0.823 456 G HN 0.537 nan 8.290 nan 0.000 0.569 457 R N 0.171 120.570 120.500 -0.168 0.000 2.540 457 R HA 0.656 4.997 4.340 0.002 0.000 0.287 457 R C 1.467 177.723 176.300 -0.074 0.000 0.980 457 R CA -0.214 55.860 56.100 -0.044 0.000 0.966 457 R CB 1.569 31.890 30.300 0.035 0.000 1.106 457 R HN 0.443 nan 8.270 nan 0.000 0.480 458 S N 1.126 116.796 115.700 -0.050 0.000 2.383 458 S HA -0.197 4.274 4.470 0.002 0.000 0.229 458 S C 1.039 175.608 174.600 -0.051 0.000 1.030 458 S CA 1.847 60.010 58.200 -0.062 0.000 1.002 458 S CB -0.351 62.821 63.200 -0.047 0.000 0.829 458 S HN 0.794 nan 8.310 nan 0.000 0.467 459 N N -0.414 118.273 118.700 -0.023 0.000 2.322 459 N HA 0.064 4.805 4.740 0.002 0.000 0.194 459 N C 0.527 176.050 175.510 0.023 0.000 1.126 459 N CA 0.359 53.407 53.050 -0.004 0.000 0.845 459 N CB 0.301 38.792 38.487 0.007 0.000 0.976 459 N HN 0.186 nan 8.380 nan 0.000 0.475 460 D N -0.149 120.267 120.400 0.027 0.000 2.409 460 D HA 0.219 4.861 4.640 0.002 0.000 0.301 460 D C 0.487 176.881 176.300 0.156 0.000 1.095 460 D CA 1.215 55.286 54.000 0.118 0.000 0.929 460 D CB 1.293 42.205 40.800 0.187 0.000 1.623 460 D HN 0.322 nan 8.370 nan 0.000 0.506 461 G N -0.033 108.757 108.800 -0.016 0.000 2.347 461 G HA2 0.438 4.399 3.960 0.002 0.000 0.477 461 G HA3 0.438 4.399 3.960 0.002 0.000 0.477 461 G C -1.162 173.519 174.900 -0.366 0.000 1.349 461 G CA -0.201 44.876 45.100 -0.039 0.000 1.000 461 G HN 0.466 nan 8.290 nan 0.000 0.605 462 A N -0.658 122.010 122.820 -0.253 0.000 2.309 462 A HA 0.758 5.079 4.320 0.002 0.000 0.298 462 A C 0.394 177.748 177.584 -0.382 0.000 1.165 462 A CA -0.177 51.617 52.037 -0.404 0.000 0.821 462 A CB 0.454 19.334 19.000 -0.201 0.000 1.102 462 A HN 1.084 nan 8.150 nan 0.000 0.500 463 Y N 1.609 121.794 120.300 -0.193 0.000 2.479 463 Y HA 0.221 4.773 4.550 0.002 0.000 0.283 463 Y C 1.286 177.179 175.900 -0.011 0.000 1.109 463 Y CA 0.696 58.653 58.100 -0.238 0.000 1.239 463 Y CB 0.074 38.221 38.460 -0.522 0.000 1.108 463 Y HN 0.773 nan 8.280 nan 0.000 0.548 464 S N 0.150 115.962 115.700 0.188 0.000 2.587 464 S HA 0.730 5.202 4.470 0.002 0.000 0.269 464 S C -1.665 173.029 174.600 0.158 0.000 1.154 464 S CA -0.940 57.393 58.200 0.222 0.000 0.824 464 S CB 1.809 65.216 63.200 0.346 0.000 1.118 464 S HN 0.209 nan 8.310 nan 0.000 0.462 465 L N -1.194 119.994 121.223 -0.057 0.000 2.582 465 L HA 0.981 5.322 4.340 0.002 0.000 0.257 465 L C -1.139 175.480 176.870 -0.418 0.000 0.974 465 L CA -0.942 53.731 54.840 -0.280 0.000 0.851 465 L CB 1.090 42.941 42.059 -0.346 0.000 1.424 465 L HN 0.826 nan 8.230 nan 0.000 0.412 466 V N 2.494 122.123 119.914 -0.475 0.000 2.769 466 V HA 0.646 4.768 4.120 0.002 0.000 0.312 466 V C -0.807 175.169 176.094 -0.198 0.000 1.061 466 V CA -0.650 61.450 62.300 -0.334 0.000 0.931 466 V CB 2.196 33.813 31.823 -0.342 0.000 1.010 466 V HN 0.776 nan 8.190 nan 0.000 0.433 467 L N 6.302 127.414 121.223 -0.184 0.000 2.264 467 L HA 0.629 4.970 4.340 0.002 0.000 0.289 467 L C 0.714 177.559 176.870 -0.041 0.000 1.044 467 L CA 0.121 54.881 54.840 -0.134 0.000 0.807 467 L CB 1.185 43.072 42.059 -0.288 0.000 1.192 467 L HN 0.865 nan 8.230 nan 0.000 0.425 468 A N 2.788 125.624 122.820 0.026 0.000 2.283 468 A HA 0.746 5.068 4.320 0.002 0.000 0.225 468 A C 1.176 178.805 177.584 0.074 0.000 2.109 468 A CA 0.857 52.924 52.037 0.050 0.000 0.889 468 A CB -0.065 18.976 19.000 0.068 0.000 1.437 468 A HN 0.757 nan 8.150 nan 0.000 0.595 469 G N -2.920 105.934 108.800 0.090 0.000 4.170 469 G HA2 0.470 4.431 3.960 0.002 0.000 0.143 469 G HA3 0.470 4.431 3.960 0.002 0.000 0.143 469 G C 1.363 176.297 174.900 0.055 0.000 1.261 469 G CA 1.215 46.388 45.100 0.122 0.000 1.043 469 G HN 1.804 nan 8.290 nan 0.000 0.382 470 G N 0.551 109.400 108.800 0.083 0.000 2.698 470 G HA2 -0.349 3.612 3.960 0.002 0.000 0.337 470 G HA3 -0.349 3.612 3.960 0.002 0.000 0.337 470 G C 0.581 175.537 174.900 0.093 0.000 1.286 470 G CA 0.849 45.998 45.100 0.081 0.000 1.000 470 G HN 1.129 nan 8.290 nan 0.000 0.547 471 Y N 3.237 123.489 120.300 -0.080 0.000 2.904 471 Y HA 0.312 4.864 4.550 0.002 0.000 0.336 471 Y C 2.031 177.841 175.900 -0.150 0.000 1.263 471 Y CA 1.639 59.688 58.100 -0.085 0.000 1.547 471 Y CB 0.412 38.822 38.460 -0.084 0.000 1.272 471 Y HN 0.804 nan 8.280 nan 0.000 0.596 472 E N 2.275 122.316 120.200 -0.265 0.000 2.435 472 E HA 0.012 4.364 4.350 0.002 0.000 0.195 472 E C 1.540 178.030 176.600 -0.185 0.000 1.029 472 E CA 1.091 57.350 56.400 -0.235 0.000 0.865 472 E CB -1.004 28.616 29.700 -0.134 0.000 0.833 472 E HN 0.880 nan 8.360 nan 0.000 0.510 473 D N 0.877 121.173 120.400 -0.173 0.000 2.213 473 D HA -0.056 4.585 4.640 0.002 0.000 0.205 473 D C 0.881 177.250 176.300 0.116 0.000 0.961 473 D CA 0.312 54.317 54.000 0.009 0.000 0.853 473 D CB -0.367 40.491 40.800 0.098 0.000 0.967 473 D HN 0.320 nan 8.370 nan 0.000 0.496 474 D N 0.751 121.240 120.400 0.148 0.000 2.518 474 D HA 0.125 4.767 4.640 0.002 0.000 0.270 474 D C 0.539 176.902 176.300 0.104 0.000 1.338 474 D CA 0.304 54.398 54.000 0.156 0.000 0.983 474 D CB 0.453 41.325 40.800 0.119 0.000 1.126 474 D HN 0.491 nan 8.370 nan 0.000 0.543 475 V N 0.316 120.333 119.914 0.171 0.000 2.439 475 V HA 0.373 4.494 4.120 0.002 0.000 0.282 475 V C 0.017 176.210 176.094 0.165 0.000 1.039 475 V CA -0.838 61.546 62.300 0.141 0.000 0.913 475 V CB 2.153 34.067 31.823 0.153 0.000 0.983 475 V HN 0.148 nan 8.190 nan 0.000 0.460 476 D N 3.790 124.250 120.400 0.099 0.000 2.441 476 D HA 0.340 4.981 4.640 0.002 0.000 0.231 476 D C 0.067 176.398 176.300 0.051 0.000 1.073 476 D CA -0.222 53.819 54.000 0.067 0.000 0.850 476 D CB 1.136 41.933 40.800 -0.004 0.000 1.062 476 D HN 0.667 nan 8.370 nan 0.000 0.524 477 N N 2.462 121.071 118.700 -0.151 0.000 2.238 477 N HA 0.181 4.922 4.740 0.002 0.000 0.222 477 N C 1.152 176.376 175.510 -0.477 0.000 1.133 477 N CA 0.441 53.346 53.050 -0.241 0.000 0.854 477 N CB 1.164 39.188 38.487 -0.772 0.000 1.041 477 N HN 0.746 nan 8.380 nan 0.000 0.510 478 G N 2.153 110.417 108.800 -0.894 0.000 4.951 478 G HA2 -0.390 3.572 3.960 0.002 0.000 0.295 478 G HA3 -0.390 3.572 3.960 0.002 0.000 0.295 478 G C 0.938 175.804 174.900 -0.057 0.000 1.540 478 G CA 0.360 44.672 45.100 -1.312 0.000 1.044 478 G HN 0.376 nan 8.290 nan 0.000 0.731 479 N N 0.986 119.756 118.700 0.117 0.000 2.453 479 N HA 0.244 4.986 4.740 0.002 0.000 0.183 479 N C 0.384 176.143 175.510 0.415 0.000 1.041 479 N CA 1.885 55.117 53.050 0.303 0.000 0.900 479 N CB -0.116 38.515 38.487 0.240 0.000 0.961 479 N HN 0.905 nan 8.380 nan 0.000 0.443 480 Y N -2.000 118.463 120.300 0.273 0.000 2.592 480 Y HA 0.565 5.116 4.550 0.002 0.000 0.334 480 Y C -1.349 174.698 175.900 0.246 0.000 1.136 480 Y CA -2.186 56.025 58.100 0.184 0.000 1.042 480 Y CB 0.397 38.860 38.460 0.006 0.000 1.325 480 Y HN -0.093 nan 8.280 nan 0.000 0.457 481 F N -0.863 119.229 119.950 0.237 0.000 2.773 481 F HA 0.827 5.355 4.527 0.002 0.000 0.314 481 F C -1.202 174.743 175.800 0.242 0.000 1.160 481 F CA -0.721 57.359 58.000 0.134 0.000 0.920 481 F CB 1.313 40.307 39.000 -0.009 0.000 1.323 481 F HN 0.755 nan 8.300 nan 0.000 0.457 482 T N -0.859 113.956 114.554 0.434 0.000 2.918 482 T HA 0.688 5.039 4.350 0.002 0.000 0.286 482 T C -1.691 173.312 174.700 0.505 0.000 1.026 482 T CA -0.545 61.771 62.100 0.361 0.000 1.031 482 T CB 1.988 71.076 68.868 0.366 0.000 1.046 482 T HN 0.870 nan 8.240 nan 0.000 0.479 483 Y N 0.349 120.790 120.300 0.235 0.000 2.570 483 Y HA 0.616 5.168 4.550 0.003 0.000 0.345 483 Y C -0.569 175.421 175.900 0.150 0.000 1.014 483 Y CA -0.779 57.451 58.100 0.217 0.000 1.063 483 Y CB 2.375 40.958 38.460 0.205 0.000 1.272 483 Y HN 0.924 nan 8.280 nan 0.000 0.477 484 T N 3.027 117.251 114.554 -0.550 0.000 2.856 484 T HA 0.579 4.930 4.350 0.002 0.000 0.283 484 T C 0.147 174.543 174.700 -0.507 0.000 1.008 484 T CA -0.323 61.490 62.100 -0.478 0.000 0.997 484 T CB 1.333 69.804 68.868 -0.660 0.000 0.992 484 T HN 0.937 nan 8.240 nan 0.000 0.454 485 G N 1.571 110.316 108.800 -0.093 0.000 2.653 485 G HA2 0.507 4.468 3.960 0.002 0.000 0.265 485 G HA3 0.507 4.468 3.960 0.002 0.000 0.265 485 G C 0.015 174.868 174.900 -0.078 0.000 1.237 485 G CA -0.531 44.582 45.100 0.021 0.000 0.946 485 G HN 0.845 nan 8.290 nan 0.000 0.522 486 S N -1.971 113.722 115.700 -0.011 0.000 2.759 486 S HA 0.897 5.369 4.470 0.002 0.000 0.310 486 S C 0.247 174.857 174.600 0.016 0.000 1.123 486 S CA 0.091 58.282 58.200 -0.014 0.000 0.959 486 S CB 1.430 64.629 63.200 -0.002 0.000 1.172 486 S HN 2.502 nan 8.310 nan 0.000 0.539 487 G N -1.262 107.543 108.800 0.008 0.000 2.707 487 G HA2 0.427 4.388 3.960 0.002 0.000 0.686 487 G HA3 0.427 4.388 3.960 0.002 0.000 0.686 487 G C 0.372 175.274 174.900 0.002 0.000 1.315 487 G CA -0.101 45.005 45.100 0.010 0.000 0.832 487 G HN 2.488 nan 8.290 nan 0.000 0.573 488 G N -0.654 108.136 108.800 -0.017 0.000 2.157 488 G HA2 0.499 4.460 3.960 0.002 0.000 0.114 488 G HA3 0.499 4.460 3.960 0.002 0.000 0.114 488 G C 0.136 174.997 174.900 -0.065 0.000 1.041 488 G CA 1.100 46.170 45.100 -0.050 0.000 0.714 488 G HN 2.255 nan 8.290 nan 0.000 0.492 489 R N -2.282 118.191 120.500 -0.046 0.000 4.260 489 R HA 0.787 5.128 4.340 0.002 0.000 0.253 489 R C -0.356 175.929 176.300 -0.025 0.000 0.912 489 R CA 0.080 56.156 56.100 -0.039 0.000 0.692 489 R CB -0.431 29.859 30.300 -0.016 0.000 1.939 489 R HN 1.227 nan 8.270 nan 0.000 0.387 500 Q N 1.081 120.950 119.800 0.114 0.000 2.347 500 Q HA 0.771 5.112 4.340 0.002 0.000 0.262 500 Q C 0.845 176.932 176.000 0.144 0.000 0.980 500 Q CA 0.508 56.401 55.803 0.151 0.000 0.867 500 Q CB 1.470 30.371 28.738 0.272 0.000 1.242 500 Q HN 0.646 nan 8.270 nan 0.000 0.453 501 S N 2.176 117.829 115.700 -0.077 0.000 2.748 501 S HA 0.491 4.963 4.470 0.002 0.000 0.241 501 S C 0.865 174.993 174.600 -0.786 0.000 1.064 501 S CA 0.638 58.693 58.200 -0.240 0.000 0.892 501 S CB 0.062 63.184 63.200 -0.129 0.000 0.810 501 S HN 0.714 nan 8.310 nan 0.000 0.555 502 S N 2.422 117.765 115.700 -0.594 0.000 2.532 502 S HA 0.569 5.040 4.470 0.002 0.000 0.301 502 S C -0.765 173.571 174.600 -0.439 0.000 1.083 502 S CA -0.730 57.096 58.200 -0.622 0.000 1.025 502 S CB 0.540 63.566 63.200 -0.290 0.000 1.056 502 S HN 0.410 nan 8.310 nan 0.000 0.494 503 D N 2.218 122.426 120.400 -0.319 0.000 2.383 503 D HA 0.063 4.704 4.640 0.002 0.000 0.252 503 D C -0.313 175.969 176.300 -0.030 0.000 1.166 503 D CA -0.088 53.883 54.000 -0.048 0.000 0.879 503 D CB 0.350 41.189 40.800 0.065 0.000 1.164 503 D HN 0.623 nan 8.370 nan 0.000 0.462 504 Q N 1.197 120.999 119.800 0.004 0.000 2.352 504 Q HA -0.040 4.302 4.340 0.002 0.000 0.326 504 Q C -0.431 175.696 176.000 0.211 0.000 1.135 504 Q CA 0.418 56.278 55.803 0.095 0.000 1.000 504 Q CB 0.169 29.000 28.738 0.156 0.000 1.237 504 Q HN 0.344 nan 8.270 nan 0.000 0.409 505 K N 0.889 121.430 120.400 0.235 0.000 2.221 505 K HA 0.346 4.668 4.320 0.002 0.000 0.243 505 K C -0.704 176.019 176.600 0.204 0.000 0.968 505 K CA -0.889 55.554 56.287 0.260 0.000 0.846 505 K CB 0.771 33.339 32.500 0.112 0.000 1.141 505 K HN 0.327 nan 8.250 nan 0.000 0.434 506 L N 2.218 123.500 121.223 0.099 0.000 2.583 506 L HA 0.225 4.567 4.340 0.002 0.000 0.239 506 L C -0.656 176.114 176.870 -0.167 0.000 1.347 506 L CA 0.480 55.159 54.840 -0.269 0.000 1.246 506 L CB -1.418 40.432 42.059 -0.348 0.000 1.496 506 L HN 0.803 nan 8.230 nan 0.000 0.413 507 T N -2.222 112.269 114.554 -0.105 0.000 2.901 507 T HA 0.616 4.967 4.350 0.002 0.000 0.293 507 T C 0.248 174.904 174.700 -0.074 0.000 1.084 507 T CA -0.716 61.338 62.100 -0.076 0.000 1.008 507 T CB 2.028 70.877 68.868 -0.031 0.000 1.170 507 T HN 0.316 nan 8.240 nan 0.000 0.509 508 N N 1.288 119.951 118.700 -0.063 0.000 1.210 508 N HA -0.233 4.508 4.740 0.002 0.000 0.127 508 N C 0.746 176.210 175.510 -0.077 0.000 0.844 508 N CA 0.925 53.943 53.050 -0.053 0.000 0.899 508 N CB -1.325 37.145 38.487 -0.030 0.000 1.086 508 N HN 0.776 nan 8.380 nan 0.000 0.588 509 N N 1.747 120.411 118.700 -0.059 0.000 2.223 509 N HA -0.063 4.679 4.740 0.002 0.000 0.185 509 N C 1.157 176.594 175.510 -0.122 0.000 1.016 509 N CA 1.222 54.225 53.050 -0.079 0.000 0.863 509 N CB -0.603 37.867 38.487 -0.028 0.000 0.983 509 N HN 0.374 nan 8.380 nan 0.000 0.429 510 N N 1.081 119.720 118.700 -0.102 0.000 2.069 510 N HA -0.129 4.613 4.740 0.002 0.000 0.191 510 N C 1.759 177.124 175.510 -0.241 0.000 1.031 510 N CA 0.795 53.776 53.050 -0.115 0.000 0.852 510 N CB -0.263 38.156 38.487 -0.113 0.000 1.018 510 N HN 0.325 nan 8.380 nan 0.000 0.423 511 R N 0.463 120.808 120.500 -0.258 0.000 2.075 511 R HA 0.041 4.382 4.340 0.002 0.000 0.232 511 R C 1.939 178.096 176.300 -0.238 0.000 1.126 511 R CA 1.239 57.166 56.100 -0.289 0.000 0.963 511 R CB -0.255 29.922 30.300 -0.205 0.000 0.858 511 R HN 0.208 nan 8.270 nan 0.000 0.435 512 A N 1.135 123.841 122.820 -0.189 0.000 1.940 512 A HA -0.184 4.137 4.320 0.002 0.000 0.219 512 A C 2.007 179.472 177.584 -0.198 0.000 1.176 512 A CA 1.252 53.181 52.037 -0.180 0.000 0.631 512 A CB -0.547 18.342 19.000 -0.185 0.000 0.814 512 A HN 0.379 nan 8.150 nan 0.000 0.446 513 L N -0.581 120.495 121.223 -0.244 0.000 2.217 513 L HA 0.072 4.413 4.340 0.002 0.000 0.211 513 L C 2.561 179.317 176.870 -0.190 0.000 1.107 513 L CA 1.737 56.408 54.840 -0.281 0.000 0.783 513 L CB -0.612 41.101 42.059 -0.577 0.000 0.919 513 L HN 0.329 nan 8.230 nan 0.000 0.442 514 A N -1.021 121.650 122.820 -0.248 0.000 2.067 514 A HA -0.085 4.236 4.320 0.002 0.000 0.219 514 A C 2.199 179.674 177.584 -0.182 0.000 1.158 514 A CA 1.328 53.102 52.037 -0.438 0.000 0.661 514 A CB -0.604 17.885 19.000 -0.851 0.000 0.801 514 A HN 0.467 nan 8.150 nan 0.000 0.452 515 L N -0.412 120.733 121.223 -0.130 0.000 2.179 515 L HA -0.109 4.232 4.340 0.002 0.000 0.208 515 L C 1.918 178.769 176.870 -0.033 0.000 1.096 515 L CA 0.689 55.488 54.840 -0.068 0.000 0.779 515 L CB -0.554 41.459 42.059 -0.077 0.000 0.922 515 L HN 0.455 nan 8.230 nan 0.000 0.443 516 N N -0.276 118.408 118.700 -0.028 0.000 2.272 516 N HA -0.156 4.585 4.740 0.002 0.000 0.185 516 N C 0.869 176.429 175.510 0.084 0.000 1.014 516 N CA 0.667 53.714 53.050 -0.004 0.000 0.870 516 N CB -0.190 38.309 38.487 0.021 0.000 0.975 516 N HN 0.293 nan 8.380 nan 0.000 0.433 517 C N 2.352 121.741 119.300 0.149 0.000 2.585 517 C HA 0.039 4.500 4.460 0.002 0.000 0.406 517 C C 1.020 176.129 174.990 0.198 0.000 1.312 517 C CA -0.761 58.401 59.018 0.240 0.000 1.924 517 C CB -0.858 27.112 27.740 0.383 0.000 2.578 517 C HN 0.393 nan 8.230 nan 0.000 0.580 518 H N 4.439 123.571 119.070 0.104 0.000 2.970 518 H HA 0.316 4.874 4.556 0.003 0.000 0.226 518 H C 0.027 175.390 175.328 0.058 0.000 1.909 518 H CA 0.615 56.695 56.048 0.054 0.000 1.388 518 H CB -0.168 29.607 29.762 0.021 0.000 1.773 518 H HN 0.776 nan 8.280 nan 0.000 0.559 519 S N 3.493 119.133 115.700 -0.100 0.000 2.547 519 S HA 0.372 4.844 4.470 0.002 0.000 0.270 519 S C -2.936 171.629 174.600 -0.058 0.000 1.150 519 S CA -1.200 56.948 58.200 -0.087 0.000 0.850 519 S CB 1.581 64.784 63.200 0.005 0.000 1.118 519 S HN 0.306 nan 8.310 nan 0.000 0.461 520 P HA 0.218 nan 4.420 nan 0.000 0.266 520 P C -0.163 177.159 177.300 0.036 0.000 1.215 520 P CA -0.159 62.926 63.100 -0.025 0.000 0.763 520 P CB 0.003 31.688 31.700 -0.025 0.000 0.806 521 I N 3.139 123.740 120.570 0.051 0.000 2.919 521 I HA -0.062 4.109 4.170 0.002 0.000 0.303 521 I C 0.098 176.277 176.117 0.103 0.000 1.221 521 I CA 0.817 62.180 61.300 0.106 0.000 1.444 521 I CB 0.132 38.141 38.000 0.015 0.000 1.331 521 I HN 0.348 nan 8.210 nan 0.000 0.572 522 N N 5.388 124.196 118.700 0.180 0.000 2.287 522 N HA 0.130 4.872 4.740 0.002 0.000 0.289 522 N C 0.100 175.739 175.510 0.215 0.000 1.066 522 N CA -0.475 52.665 53.050 0.149 0.000 0.841 522 N CB 1.971 40.526 38.487 0.114 0.000 1.599 522 N HN 0.624 nan 8.380 nan 0.000 0.476 523 E N 2.354 122.666 120.200 0.187 0.000 2.204 523 E HA -0.082 4.270 4.350 0.002 0.000 0.195 523 E C 1.372 178.233 176.600 0.435 0.000 0.990 523 E CA 1.876 58.443 56.400 0.277 0.000 0.821 523 E CB 0.123 29.938 29.700 0.191 0.000 0.750 523 E HN 0.714 nan 8.360 nan 0.000 0.477 524 K N -0.008 120.570 120.400 0.298 0.000 2.404 524 K HA 0.418 4.739 4.320 0.002 0.000 0.194 524 K C 0.782 177.559 176.600 0.295 0.000 1.023 524 K CA 0.725 57.158 56.287 0.243 0.000 1.094 524 K CB -0.217 32.357 32.500 0.124 0.000 0.841 524 K HN 0.346 nan 8.250 nan 0.000 0.523 525 G N -2.125 106.925 108.800 0.417 0.000 2.498 525 G HA2 0.507 4.468 3.960 0.002 0.000 0.651 525 G HA3 0.507 4.468 3.960 0.002 0.000 0.651 525 G C -0.448 174.338 174.900 -0.191 0.000 1.284 525 G CA -0.293 44.963 45.100 0.260 0.000 0.950 525 G HN 1.616 nan 8.290 nan 0.000 0.511 526 A N -0.636 121.780 122.820 -0.674 0.000 2.590 526 A HA 0.827 5.148 4.320 0.002 0.000 0.294 526 A C -0.791 176.542 177.584 -0.419 0.000 1.046 526 A CA 0.687 52.430 52.037 -0.490 0.000 0.684 526 A CB 1.537 20.305 19.000 -0.388 0.000 1.279 526 A HN 1.949 nan 8.150 nan 0.000 0.415 527 E N 1.358 121.458 120.200 -0.168 0.000 2.224 527 E HA 0.674 5.025 4.350 0.002 0.000 0.265 527 E C -0.096 176.510 176.600 0.010 0.000 0.878 527 E CA -0.478 55.885 56.400 -0.062 0.000 0.759 527 E CB 1.799 31.469 29.700 -0.051 0.000 1.164 527 E HN 1.447 nan 8.360 nan 0.000 0.414 528 A N 3.393 126.266 122.820 0.088 0.000 2.477 528 A HA 0.376 4.697 4.320 0.002 0.000 0.246 528 A C 1.023 178.690 177.584 0.137 0.000 1.078 528 A CA 0.625 52.750 52.037 0.146 0.000 0.770 528 A CB 0.371 19.518 19.000 0.245 0.000 1.011 528 A HN 0.957 nan 8.150 nan 0.000 0.494 529 E N 1.154 121.424 120.200 0.117 0.000 2.274 529 E HA 0.027 4.378 4.350 0.002 0.000 0.194 529 E C 0.282 176.945 176.600 0.104 0.000 0.996 529 E CA 1.306 57.760 56.400 0.091 0.000 0.840 529 E CB -0.060 29.681 29.700 0.067 0.000 0.772 529 E HN 0.799 nan 8.360 nan 0.000 0.491 530 D N -0.928 119.546 120.400 0.123 0.000 2.411 530 D HA 0.049 4.690 4.640 0.002 0.000 0.239 530 D C 0.890 177.199 176.300 0.016 0.000 1.307 530 D CA -0.489 53.531 54.000 0.033 0.000 0.930 530 D CB -0.796 39.972 40.800 -0.054 0.000 1.395 530 D HN 0.347 nan 8.370 nan 0.000 0.536 531 W N 3.547 124.861 121.300 0.022 0.000 2.350 531 W HA -0.121 4.541 4.660 0.003 0.000 0.289 531 W C 0.884 177.402 176.519 -0.001 0.000 1.215 531 W CA 0.315 57.679 57.345 0.032 0.000 1.236 531 W CB -0.650 28.829 29.460 0.031 0.000 1.130 531 W HN 0.267 nan 8.180 nan 0.000 0.541 532 R N 0.998 120.857 120.500 -1.067 0.000 2.200 532 R HA -0.165 4.177 4.340 0.002 0.000 0.234 532 R C 2.288 178.306 176.300 -0.470 0.000 1.127 532 R CA 1.968 57.460 56.100 -1.013 0.000 0.989 532 R CB -0.359 29.325 30.300 -1.028 0.000 0.869 532 R HN 0.463 nan 8.270 nan 0.000 0.459 533 Q N -0.298 119.267 119.800 -0.391 0.000 2.311 533 Q HA 0.037 4.379 4.340 0.002 0.000 0.203 533 Q C 1.036 176.876 176.000 -0.267 0.000 0.954 533 Q CA 0.362 55.920 55.803 -0.408 0.000 0.885 533 Q CB 0.099 28.396 28.738 -0.734 0.000 0.963 533 Q HN 0.272 nan 8.270 nan 0.000 0.471 534 G N 1.618 110.367 108.800 -0.085 0.000 2.720 534 G HA2 -0.085 3.877 3.960 0.002 0.000 0.237 534 G HA3 -0.085 3.877 3.960 0.002 0.000 0.237 534 G C -0.491 174.393 174.900 -0.026 0.000 1.239 534 G CA -0.423 44.709 45.100 0.053 0.000 0.847 534 G HN 0.102 nan 8.290 nan 0.000 0.593 535 K N 2.172 122.528 120.400 -0.073 0.000 2.401 535 K HA 0.131 4.453 4.320 0.002 0.000 0.278 535 K C -1.921 174.659 176.600 -0.033 0.000 1.018 535 K CA -1.014 55.155 56.287 -0.197 0.000 0.981 535 K CB 0.826 33.015 32.500 -0.518 0.000 0.933 535 K HN 0.342 nan 8.250 nan 0.000 0.477 536 P HA 0.021 nan 4.420 nan 0.000 0.269 536 P C -0.709 176.719 177.300 0.213 0.000 1.215 536 P CA -0.214 62.965 63.100 0.131 0.000 0.780 536 P CB 0.756 32.530 31.700 0.122 0.000 0.898 537 V N 3.491 123.541 119.914 0.227 0.000 2.524 537 V HA 0.284 4.405 4.120 0.002 0.000 0.297 537 V C 0.586 176.849 176.094 0.282 0.000 1.035 537 V CA -0.740 61.696 62.300 0.226 0.000 0.867 537 V CB 1.458 33.380 31.823 0.166 0.000 1.004 537 V HN 0.459 nan 8.190 nan 0.000 0.426 538 R N 2.899 123.565 120.500 0.276 0.000 2.370 538 R HA 0.464 4.805 4.340 0.002 0.000 0.309 538 R C -0.784 175.703 176.300 0.311 0.000 1.059 538 R CA -0.172 56.152 56.100 0.372 0.000 0.981 538 R CB 1.078 31.556 30.300 0.298 0.000 0.972 538 R HN 0.509 nan 8.270 nan 0.000 0.437 539 V N 4.772 124.910 119.914 0.373 0.000 2.384 539 V HA 0.292 4.413 4.120 0.002 0.000 0.287 539 V C 0.064 176.277 176.094 0.198 0.000 1.020 539 V CA -0.731 61.662 62.300 0.154 0.000 0.850 539 V CB 1.814 33.593 31.823 -0.073 0.000 0.987 539 V HN 0.436 nan 8.190 nan 0.000 0.436 540 V N 5.704 125.664 119.914 0.077 0.000 2.667 540 V HA 0.579 4.700 4.120 0.002 0.000 0.308 540 V C -0.005 176.084 176.094 -0.009 0.000 1.048 540 V CA -0.834 61.546 62.300 0.134 0.000 0.928 540 V CB 2.206 34.091 31.823 0.105 0.000 1.004 540 V HN 0.793 nan 8.190 nan 0.000 0.444 541 R N 2.552 123.077 120.500 0.042 0.000 2.393 541 R HA 0.403 4.744 4.340 0.002 0.000 0.315 541 R C -0.670 175.641 176.300 0.019 0.000 0.952 541 R CA -0.710 55.374 56.100 -0.027 0.000 0.842 541 R CB 1.462 31.746 30.300 -0.027 0.000 1.163 541 R HN 0.686 nan 8.270 nan 0.000 0.450 542 N N 2.193 120.891 118.700 -0.004 0.000 2.483 542 N HA 0.053 4.794 4.740 0.002 0.000 0.269 542 N C 0.876 176.395 175.510 0.015 0.000 1.209 542 N CA -0.403 52.659 53.050 0.020 0.000 0.969 542 N CB 0.997 39.497 38.487 0.022 0.000 1.173 542 N HN 0.513 nan 8.380 nan 0.000 0.475 543 M N 0.601 120.212 119.600 0.019 0.000 2.595 543 M HA 0.265 4.746 4.480 0.002 0.000 0.248 543 M C 1.483 177.791 176.300 0.014 0.000 1.119 543 M CA 1.105 56.412 55.300 0.011 0.000 1.079 543 M CB -0.891 31.712 32.600 0.005 0.000 1.472 543 M HN 0.381 nan 8.290 nan 0.000 0.501 544 K N 1.286 121.702 120.400 0.026 0.000 2.442 544 K HA 0.295 4.617 4.320 0.002 0.000 0.198 544 K C 1.824 178.449 176.600 0.042 0.000 1.042 544 K CA 1.161 57.469 56.287 0.035 0.000 0.958 544 K CB -1.544 30.985 32.500 0.048 0.000 0.766 544 K HN 0.731 nan 8.250 nan 0.000 0.474 545 G N -0.039 108.781 108.800 0.034 0.000 3.314 545 G HA2 0.299 4.261 3.960 0.002 0.000 0.238 545 G HA3 0.299 4.261 3.960 0.002 0.000 0.238 545 G C 1.417 176.335 174.900 0.031 0.000 1.184 545 G CA 0.619 45.751 45.100 0.052 0.000 0.806 545 G HN 0.560 nan 8.290 nan 0.000 0.536 546 G N 1.090 109.891 108.800 0.002 0.000 2.402 546 G HA2 -0.009 3.952 3.960 0.002 0.000 0.216 546 G HA3 -0.009 3.952 3.960 0.002 0.000 0.216 546 G C 1.900 176.771 174.900 -0.049 0.000 1.162 546 G CA 1.717 46.802 45.100 -0.026 0.000 0.777 546 G HN 0.656 nan 8.290 nan 0.000 0.539 547 K N 0.623 120.978 120.400 -0.075 0.000 2.020 547 K HA -0.195 4.126 4.320 0.002 0.000 0.212 547 K C 2.212 178.704 176.600 -0.180 0.000 1.050 547 K CA 1.976 58.167 56.287 -0.161 0.000 0.929 547 K CB -1.266 31.081 32.500 -0.255 0.000 0.714 547 K HN 0.559 nan 8.250 nan 0.000 0.443 548 H N -0.201 118.853 119.070 -0.027 0.000 2.260 548 H HA 0.074 4.631 4.556 0.002 0.000 0.304 548 H C 1.055 176.354 175.328 -0.048 0.000 1.059 548 H CA 1.346 57.378 56.048 -0.026 0.000 1.305 548 H CB -0.608 29.151 29.762 -0.006 0.000 1.388 548 H HN 0.469 nan 8.280 nan 0.000 0.496 549 S N 0.708 116.462 115.700 0.089 0.000 2.548 549 S HA 0.309 4.781 4.470 0.002 0.000 0.277 549 S C 0.981 175.511 174.600 -0.116 0.000 1.315 549 S CA 0.018 58.213 58.200 -0.008 0.000 1.050 549 S CB 0.873 64.077 63.200 0.006 0.000 0.918 549 S HN 0.543 nan 8.310 nan 0.000 0.497 550 K N 3.613 123.846 120.400 -0.279 0.000 2.476 550 K HA 0.209 4.530 4.320 0.002 0.000 0.196 550 K C 0.389 176.650 176.600 -0.566 0.000 1.025 550 K CA 0.503 56.548 56.287 -0.403 0.000 1.138 550 K CB -0.628 31.582 32.500 -0.483 0.000 0.860 550 K HN 0.873 nan 8.250 nan 0.000 0.515 551 Y N -0.739 119.393 120.300 -0.280 0.000 2.444 551 Y HA 0.447 4.999 4.550 0.003 0.000 0.252 551 Y C 1.412 177.167 175.900 -0.243 0.000 1.091 551 Y CA -0.821 57.025 58.100 -0.424 0.000 1.276 551 Y CB 0.321 38.324 38.460 -0.762 0.000 1.170 551 Y HN 0.243 nan 8.280 nan 0.000 0.517 552 A N 3.634 126.433 122.820 -0.034 0.000 2.511 552 A HA 0.240 4.562 4.320 0.002 0.000 0.242 552 A C -1.970 175.615 177.584 0.002 0.000 1.069 552 A CA -1.062 50.966 52.037 -0.015 0.000 0.763 552 A CB -0.582 18.405 19.000 -0.022 0.000 1.001 552 A HN 0.059 nan 8.150 nan 0.000 0.498 553 P HA 0.114 nan 4.420 nan 0.000 0.271 553 P C 0.829 178.134 177.300 0.008 0.000 1.233 553 P CA 0.520 63.638 63.100 0.029 0.000 0.789 553 P CB 0.756 32.477 31.700 0.035 0.000 0.951 554 A N 0.797 123.620 122.820 0.006 0.000 1.877 554 A HA 0.087 4.408 4.320 0.002 0.000 0.216 554 A C 1.230 178.813 177.584 -0.001 0.000 1.186 554 A CA 2.217 54.254 52.037 0.000 0.000 0.620 554 A CB -1.172 17.830 19.000 0.004 0.000 0.822 554 A HN 0.823 nan 8.150 nan 0.000 0.443 555 E N -2.988 117.208 120.200 -0.008 0.000 2.413 555 E HA 0.524 4.876 4.350 0.002 0.000 0.277 555 E C 0.528 177.100 176.600 -0.047 0.000 0.958 555 E CA -0.031 56.357 56.400 -0.021 0.000 0.779 555 E CB 0.176 29.867 29.700 -0.014 0.000 1.278 555 E HN 2.104 nan 8.360 nan 0.000 0.456 556 G N 0.989 109.746 108.800 -0.072 0.000 2.539 556 G HA2 -0.152 3.810 3.960 0.002 0.000 0.256 556 G HA3 -0.152 3.810 3.960 0.002 0.000 0.256 556 G C -0.215 174.687 174.900 0.004 0.000 1.233 556 G CA 0.033 45.080 45.100 -0.088 0.000 0.936 556 G HN 1.123 nan 8.290 nan 0.000 0.571 557 N N 0.312 119.053 118.700 0.068 0.000 2.225 557 N HA 0.612 5.353 4.740 0.002 0.000 0.298 557 N C -0.486 175.150 175.510 0.210 0.000 1.076 557 N CA -0.628 52.524 53.050 0.170 0.000 0.792 557 N CB 2.375 41.022 38.487 0.266 0.000 1.498 557 N HN 0.787 nan 8.380 nan 0.000 0.474 558 R N 1.517 122.141 120.500 0.206 0.000 2.574 558 R HA 0.212 4.553 4.340 0.002 0.000 0.288 558 R C -1.492 174.992 176.300 0.307 0.000 1.004 558 R CA -0.632 55.572 56.100 0.174 0.000 0.895 558 R CB 1.346 31.707 30.300 0.101 0.000 1.191 558 R HN 0.530 nan 8.270 nan 0.000 0.444 559 Y N 4.262 124.678 120.300 0.194 0.000 2.436 559 Y HA 0.189 4.739 4.550 0.000 0.000 0.343 559 Y C -0.536 175.471 175.900 0.178 0.000 1.008 559 Y CA -0.369 57.882 58.100 0.251 0.000 1.241 559 Y CB 0.989 39.655 38.460 0.342 0.000 1.153 559 Y HN 0.615 nan 8.280 nan 0.000 0.521 560 D N 5.202 125.565 120.400 -0.061 0.000 2.615 560 D HA 0.329 4.970 4.640 0.002 0.000 0.236 560 D C 0.973 177.178 176.300 -0.158 0.000 1.233 560 D CA 0.871 54.825 54.000 -0.076 0.000 0.829 560 D CB 0.043 41.011 40.800 0.281 0.000 1.024 560 D HN 0.940 nan 8.370 nan 0.000 0.490 561 G N 0.776 109.136 108.800 -0.733 0.000 2.615 561 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 561 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 561 G C -0.590 174.381 174.900 0.119 0.000 1.339 561 G CA -0.857 44.026 45.100 -0.361 0.000 0.884 561 G HN 0.140 nan 8.290 nan 0.000 0.559 562 I N 0.775 121.402 120.570 0.096 0.000 2.385 562 I HA 0.568 4.739 4.170 0.002 0.000 0.294 562 I C -0.246 175.926 176.117 0.092 0.000 0.988 562 I CA -0.342 61.073 61.300 0.192 0.000 1.265 562 I CB 0.829 38.904 38.000 0.125 0.000 1.388 562 I HN 0.485 nan 8.210 nan 0.000 0.480 563 Y N 4.647 125.051 120.300 0.173 0.000 2.442 563 Y HA 0.413 4.965 4.550 0.003 0.000 0.344 563 Y C -0.003 175.996 175.900 0.166 0.000 0.976 563 Y CA -0.856 57.347 58.100 0.171 0.000 1.040 563 Y CB 2.245 40.804 38.460 0.165 0.000 1.228 563 Y HN 0.378 nan 8.280 nan 0.000 0.451 564 K N 2.076 122.683 120.400 0.345 0.000 2.203 564 K HA 0.581 4.902 4.320 0.002 0.000 0.251 564 K C -1.143 175.622 176.600 0.275 0.000 0.944 564 K CA -1.108 55.378 56.287 0.331 0.000 0.829 564 K CB 2.415 35.186 32.500 0.451 0.000 1.125 564 K HN 0.311 nan 8.250 nan 0.000 0.430 565 V N 3.289 123.339 119.914 0.228 0.000 2.479 565 V HA -0.047 4.074 4.120 0.002 0.000 0.281 565 V C 1.176 177.425 176.094 0.259 0.000 1.031 565 V CA 0.123 62.552 62.300 0.215 0.000 1.038 565 V CB 0.898 32.867 31.823 0.243 0.000 0.981 565 V HN 0.668 nan 8.190 nan 0.000 0.478 566 V N 4.608 124.617 119.914 0.159 0.000 2.492 566 V HA 0.110 4.232 4.120 0.002 0.000 0.241 566 V C 0.647 176.835 176.094 0.158 0.000 1.041 566 V CA 1.409 63.777 62.300 0.113 0.000 1.057 566 V CB -0.174 31.544 31.823 -0.174 0.000 0.711 566 V HN 1.053 nan 8.190 nan 0.000 0.468 567 K N 0.158 120.681 120.400 0.205 0.000 2.587 567 K HA 0.489 4.811 4.320 0.002 0.000 0.276 567 K C -1.693 175.155 176.600 0.414 0.000 0.956 567 K CA -0.839 55.573 56.287 0.208 0.000 0.857 567 K CB 1.847 34.409 32.500 0.103 0.000 1.431 567 K HN 0.151 nan 8.250 nan 0.000 0.420 568 Y N -1.352 119.139 120.300 0.317 0.000 2.553 568 Y HA 0.861 5.412 4.550 0.002 0.000 0.347 568 Y C -1.316 174.823 175.900 0.398 0.000 1.019 568 Y CA -1.008 57.170 58.100 0.129 0.000 1.032 568 Y CB 1.355 39.671 38.460 -0.239 0.000 1.284 568 Y HN 0.980 nan 8.280 nan 0.000 0.466 569 W N 0.512 121.927 121.300 0.193 0.000 2.923 569 W HA 0.898 5.559 4.660 0.002 0.000 0.373 569 W C -3.533 172.959 176.519 -0.046 0.000 1.205 569 W CA -2.066 55.363 57.345 0.139 0.000 1.180 569 W CB 1.267 30.718 29.460 -0.014 0.000 1.477 569 W HN 0.486 nan 8.180 nan 0.000 0.581 570 P HA 0.374 nan 4.420 nan 0.000 0.308 570 P C -1.137 176.065 177.300 -0.162 0.000 1.457 570 P CA -0.113 62.639 63.100 -0.579 0.000 1.041 570 P CB 2.882 33.934 31.700 -1.080 0.000 1.101 571 E N 2.154 122.263 120.200 -0.152 0.000 2.446 571 E HA 0.544 4.895 4.350 0.002 0.000 0.251 571 E C -0.276 176.299 176.600 -0.043 0.000 1.087 571 E CA -1.031 55.381 56.400 0.020 0.000 0.937 571 E CB 1.618 31.397 29.700 0.132 0.000 1.254 571 E HN 0.296 nan 8.360 nan 0.000 0.479 572 R N 0.317 120.824 120.500 0.011 0.000 2.468 572 R HA 0.309 4.650 4.340 0.002 0.000 0.302 572 R C -0.074 176.239 176.300 0.021 0.000 1.041 572 R CA -0.221 55.878 56.100 -0.003 0.000 0.899 572 R CB 0.931 31.218 30.300 -0.022 0.000 1.167 572 R HN 0.671 nan 8.270 nan 0.000 0.483 573 G N 1.725 110.558 108.800 0.053 0.000 2.590 573 G HA2 -0.064 3.898 3.960 0.002 0.000 0.276 573 G HA3 -0.064 3.898 3.960 0.002 0.000 0.276 573 G C 0.149 175.036 174.900 -0.021 0.000 1.337 573 G CA -0.466 44.675 45.100 0.068 0.000 1.030 573 G HN 0.662 nan 8.290 nan 0.000 0.534 574 K N -0.470 119.911 120.400 -0.033 0.000 2.555 574 K HA 0.011 4.332 4.320 0.002 0.000 0.193 574 K C 1.496 178.032 176.600 -0.106 0.000 1.032 574 K CA 0.850 57.099 56.287 -0.064 0.000 1.004 574 K CB 0.204 32.671 32.500 -0.056 0.000 0.804 574 K HN 0.237 nan 8.250 nan 0.000 0.496 575 S N 0.351 115.976 115.700 -0.126 0.000 2.583 575 S HA 0.173 4.644 4.470 0.002 0.000 0.239 575 S C 1.174 175.387 174.600 -0.644 0.000 0.966 575 S CA -0.048 57.996 58.200 -0.260 0.000 0.973 575 S CB 0.674 63.841 63.200 -0.055 0.000 0.794 575 S HN 0.487 nan 8.310 nan 0.000 0.463 576 G N 1.496 110.050 108.800 -0.409 0.000 2.256 576 G HA2 -0.305 3.656 3.960 0.002 0.000 0.279 576 G HA3 -0.305 3.656 3.960 0.002 0.000 0.279 576 G C -0.207 174.449 174.900 -0.406 0.000 0.998 576 G CA 0.563 45.416 45.100 -0.413 0.000 0.720 576 G HN 0.489 nan 8.290 nan 0.000 0.521 577 F N -0.636 119.308 119.950 -0.011 0.000 2.444 577 F HA 0.714 5.243 4.527 0.002 0.000 0.342 577 F C 0.886 176.650 175.800 -0.060 0.000 1.121 577 F CA -1.216 56.767 58.000 -0.029 0.000 0.997 577 F CB 0.694 39.685 39.000 -0.016 0.000 1.130 577 F HN 0.276 nan 8.300 nan 0.000 0.454 578 L N 3.542 124.821 121.223 0.093 0.000 2.543 578 L HA 0.574 4.915 4.340 0.002 0.000 0.285 578 L C -0.013 176.759 176.870 -0.164 0.000 1.236 578 L CA -0.244 54.536 54.840 -0.100 0.000 0.871 578 L CB -0.408 41.529 42.059 -0.204 0.000 1.121 578 L HN 0.748 nan 8.230 nan 0.000 0.501 579 V N -0.929 118.814 119.914 -0.285 0.000 2.888 579 V HA 0.695 4.816 4.120 0.002 0.000 0.309 579 V C -0.873 174.942 176.094 -0.465 0.000 1.114 579 V CA -1.382 60.739 62.300 -0.298 0.000 0.940 579 V CB 1.259 32.932 31.823 -0.250 0.000 1.021 579 V HN 0.950 nan 8.190 nan 0.000 0.426 580 W N 3.884 125.035 121.300 -0.249 0.000 2.388 580 W HA 0.669 5.330 4.660 0.003 0.000 0.308 580 W C 0.625 176.804 176.519 -0.566 0.000 1.263 580 W CA -0.299 56.812 57.345 -0.390 0.000 1.286 580 W CB 0.966 30.272 29.460 -0.256 0.000 1.294 580 W HN 0.427 nan 8.180 nan 0.000 0.493 581 R N 3.213 123.265 120.500 -0.746 0.000 2.540 581 R HA 0.552 4.893 4.340 0.002 0.000 0.287 581 R C -1.151 174.446 176.300 -1.172 0.000 0.980 581 R CA -1.429 54.083 56.100 -0.981 0.000 0.966 581 R CB 1.179 30.529 30.300 -1.583 0.000 1.106 581 R HN 0.494 nan 8.270 nan 0.000 0.480 582 Y N 0.381 120.434 120.300 -0.412 0.000 2.581 582 Y HA 0.501 5.053 4.550 0.003 0.000 0.345 582 Y C -0.498 175.444 175.900 0.071 0.000 1.036 582 Y CA -1.307 56.758 58.100 -0.059 0.000 1.042 582 Y CB 1.901 40.407 38.460 0.077 0.000 1.289 582 Y HN 0.312 nan 8.280 nan 0.000 0.471 583 L N 2.975 124.400 121.223 0.337 0.000 2.376 583 L HA 0.679 5.021 4.340 0.002 0.000 0.275 583 L C -2.070 174.798 176.870 -0.004 0.000 0.987 583 L CA -0.766 54.192 54.840 0.196 0.000 0.828 583 L CB 1.140 43.349 42.059 0.249 0.000 1.249 583 L HN 0.501 nan 8.230 nan 0.000 0.409 584 L N 5.013 126.076 121.223 -0.268 0.000 2.305 584 L HA 0.628 4.970 4.340 0.002 0.000 0.284 584 L C -0.135 176.648 176.870 -0.144 0.000 1.013 584 L CA -0.313 54.346 54.840 -0.301 0.000 0.819 584 L CB 1.536 43.223 42.059 -0.621 0.000 1.227 584 L HN 0.617 nan 8.230 nan 0.000 0.417 585 R N 2.557 122.965 120.500 -0.153 0.000 2.407 585 R HA 0.527 4.868 4.340 0.002 0.000 0.303 585 R C -0.071 176.181 176.300 -0.079 0.000 0.981 585 R CA -0.574 55.390 56.100 -0.227 0.000 0.905 585 R CB 0.938 30.663 30.300 -0.958 0.000 1.099 585 R HN 0.587 nan 8.270 nan 0.000 0.459 586 R N 1.613 122.017 120.500 -0.160 0.000 2.784 586 R HA 0.029 4.370 4.340 0.002 0.000 0.266 586 R C -0.738 175.505 176.300 -0.095 0.000 1.044 586 R CA 0.629 56.337 56.100 -0.653 0.000 1.151 586 R CB 0.449 30.324 30.300 -0.709 0.000 1.037 586 R HN 0.749 nan 8.270 nan 0.000 0.478 587 D N 0.826 121.156 120.400 -0.116 0.000 3.937 587 D HA 0.083 4.724 4.640 0.002 0.000 0.250 587 D C -1.957 174.324 176.300 -0.032 0.000 1.434 587 D CA -0.222 53.809 54.000 0.051 0.000 0.834 587 D CB 0.079 40.996 40.800 0.195 0.000 1.395 587 D HN 0.433 nan 8.370 nan 0.000 0.778 588 D N -0.406 119.941 120.400 -0.088 0.000 2.481 588 D HA 0.287 4.928 4.640 0.002 0.000 0.244 588 D C 1.082 177.339 176.300 -0.072 0.000 1.057 588 D CA -0.318 53.641 54.000 -0.068 0.000 0.848 588 D CB 2.182 42.925 40.800 -0.095 0.000 1.388 588 D HN 0.052 nan 8.370 nan 0.000 0.475 589 T N 2.067 116.593 114.554 -0.047 0.000 2.569 589 T HA -0.154 4.198 4.350 0.002 0.000 0.263 589 T C 0.196 174.856 174.700 -0.067 0.000 1.074 589 T CA 0.924 62.996 62.100 -0.046 0.000 1.176 589 T CB -0.406 68.445 68.868 -0.028 0.000 0.863 589 T HN 0.509 nan 8.240 nan 0.000 0.410 590 E N 3.338 123.499 120.200 -0.065 0.000 2.765 590 E HA 0.004 4.356 4.350 0.002 0.000 0.256 590 E C -2.393 174.122 176.600 -0.141 0.000 0.935 590 E CA -0.835 55.513 56.400 -0.087 0.000 0.954 590 E CB -0.112 29.542 29.700 -0.077 0.000 0.908 590 E HN 0.367 nan 8.360 nan 0.000 0.500 591 P HA -0.042 nan 4.420 nan 0.000 0.268 591 P C -0.789 176.310 177.300 -0.336 0.000 1.205 591 P CA -0.019 62.954 63.100 -0.210 0.000 0.771 591 P CB 0.602 32.205 31.700 -0.161 0.000 0.858 592 E N 5.178 125.065 120.200 -0.522 0.000 2.558 592 E HA -0.057 4.294 4.350 0.002 0.000 0.255 592 E C -1.194 174.925 176.600 -0.801 0.000 0.968 592 E CA -0.666 55.142 56.400 -0.986 0.000 0.939 592 E CB -0.252 28.342 29.700 -1.844 0.000 0.921 592 E HN 0.411 nan 8.360 nan 0.000 0.477 593 P HA -0.150 nan 4.420 nan 0.000 0.229 593 P C -0.026 177.238 177.300 -0.059 0.000 1.150 593 P CA 0.958 63.931 63.100 -0.212 0.000 0.765 593 P CB -0.071 31.581 31.700 -0.079 0.000 0.783 594 W N 0.419 121.743 121.300 0.040 0.000 3.239 594 W HA 0.330 4.993 4.660 0.005 0.000 0.348 594 W C 0.158 176.719 176.519 0.069 0.000 1.183 594 W CA -0.238 57.151 57.345 0.072 0.000 1.819 594 W CB -1.149 28.401 29.460 0.150 0.000 1.091 594 W HN -0.185 nan 8.180 nan 0.000 0.629 595 T N -3.822 110.659 114.554 -0.121 0.000 2.949 595 T HA 0.639 4.990 4.350 0.002 0.000 0.287 595 T C 1.519 176.205 174.700 -0.024 0.000 1.034 595 T CA 0.138 62.218 62.100 -0.034 0.000 1.018 595 T CB 1.625 70.404 68.868 -0.148 0.000 1.135 595 T HN 0.227 nan 8.240 nan 0.000 0.532 596 R N 1.149 121.653 120.500 0.006 0.000 2.115 596 R HA -0.149 4.192 4.340 0.002 0.000 0.239 596 R C 2.097 178.382 176.300 -0.025 0.000 1.133 596 R CA 2.850 58.950 56.100 0.001 0.000 0.935 596 R CB -2.171 28.135 30.300 0.010 0.000 0.853 596 R HN 0.943 nan 8.270 nan 0.000 0.433 597 E N 0.052 120.227 120.200 -0.042 0.000 2.153 597 E HA -0.019 4.332 4.350 0.002 0.000 0.194 597 E C 2.297 178.852 176.600 -0.074 0.000 0.988 597 E CA 1.172 57.540 56.400 -0.053 0.000 0.811 597 E CB -0.547 29.118 29.700 -0.059 0.000 0.746 597 E HN 0.664 nan 8.360 nan 0.000 0.466 598 G N 1.602 110.336 108.800 -0.111 0.000 2.453 598 G HA2 -0.308 3.653 3.960 0.002 0.000 0.215 598 G HA3 -0.308 3.653 3.960 0.002 0.000 0.215 598 G C 1.258 176.110 174.900 -0.080 0.000 1.201 598 G CA 0.796 45.814 45.100 -0.137 0.000 0.784 598 G HN 0.195 nan 8.290 nan 0.000 0.545 599 K N 0.796 121.167 120.400 -0.048 0.000 2.360 599 K HA 0.028 4.350 4.320 0.002 0.000 0.201 599 K C 2.268 178.855 176.600 -0.021 0.000 1.046 599 K CA 1.267 57.543 56.287 -0.019 0.000 0.940 599 K CB -0.265 32.239 32.500 0.006 0.000 0.748 599 K HN 0.490 nan 8.250 nan 0.000 0.465 600 D N 1.163 121.546 120.400 -0.028 0.000 2.144 600 D HA -0.029 4.612 4.640 0.002 0.000 0.207 600 D C 1.961 178.244 176.300 -0.027 0.000 0.970 600 D CA 0.270 54.256 54.000 -0.023 0.000 0.853 600 D CB -0.270 40.517 40.800 -0.022 0.000 1.007 600 D HN 0.014 nan 8.370 nan 0.000 0.469 601 R N 0.201 120.679 120.500 -0.037 0.000 2.127 601 R HA -0.102 4.239 4.340 0.002 0.000 0.238 601 R C 2.474 178.753 176.300 -0.034 0.000 1.134 601 R CA 1.776 57.854 56.100 -0.036 0.000 0.975 601 R CB -0.725 29.546 30.300 -0.048 0.000 0.865 601 R HN 0.470 nan 8.270 nan 0.000 0.447 602 T N 0.217 114.748 114.554 -0.038 0.000 2.614 602 T HA -0.182 4.169 4.350 0.002 0.000 0.263 602 T C 2.309 176.991 174.700 -0.029 0.000 1.055 602 T CA 2.393 64.470 62.100 -0.037 0.000 1.162 602 T CB -0.433 68.413 68.868 -0.037 0.000 0.863 602 T HN 0.457 nan 8.240 nan 0.000 0.414 603 R N 1.533 122.020 120.500 -0.022 0.000 2.094 603 R HA -0.223 4.118 4.340 0.002 0.000 0.239 603 R C 2.295 178.586 176.300 -0.015 0.000 1.137 603 R CA 2.497 58.588 56.100 -0.016 0.000 0.943 603 R CB -1.703 28.590 30.300 -0.011 0.000 0.850 603 R HN 0.714 nan 8.270 nan 0.000 0.433 604 Q N 0.086 119.877 119.800 -0.015 0.000 2.077 604 Q HA -0.068 4.273 4.340 0.002 0.000 0.206 604 Q C 2.351 178.344 176.000 -0.012 0.000 0.989 604 Q CA 1.798 57.594 55.803 -0.012 0.000 0.853 604 Q CB -0.269 28.462 28.738 -0.013 0.000 0.907 604 Q HN 0.561 nan 8.270 nan 0.000 0.418 605 L N -0.344 120.870 121.223 -0.016 0.000 2.478 605 L HA 0.061 4.403 4.340 0.002 0.000 0.223 605 L C 0.715 177.574 176.870 -0.019 0.000 1.140 605 L CA 0.192 55.023 54.840 -0.015 0.000 0.842 605 L CB -0.317 41.732 42.059 -0.017 0.000 0.953 605 L HN 0.435 nan 8.230 nan 0.000 0.452 606 G N 1.570 110.357 108.800 -0.021 0.000 2.363 606 G HA2 -0.267 3.694 3.960 0.002 0.000 0.286 606 G HA3 -0.267 3.694 3.960 0.002 0.000 0.286 606 G C -0.185 174.693 174.900 -0.036 0.000 0.975 606 G CA -0.119 44.967 45.100 -0.022 0.000 1.309 606 G HN 0.203 nan 8.290 nan 0.000 0.491 607 L N 1.259 122.453 121.223 -0.050 0.000 2.289 607 L HA 0.747 5.089 4.340 0.002 0.000 0.285 607 L C 0.873 177.690 176.870 -0.088 0.000 1.049 607 L CA -0.190 54.602 54.840 -0.081 0.000 0.804 607 L CB 1.698 43.699 42.059 -0.097 0.000 1.195 607 L HN 0.577 nan 8.230 nan 0.000 0.428 608 T N 0.188 114.676 114.554 -0.110 0.000 2.903 608 T HA 0.467 4.818 4.350 0.002 0.000 0.299 608 T C -0.344 174.253 174.700 -0.172 0.000 1.093 608 T CA -0.940 61.098 62.100 -0.103 0.000 1.002 608 T CB 1.851 70.689 68.868 -0.049 0.000 1.127 608 T HN 0.390 nan 8.240 nan 0.000 0.488 609 M N 2.359 121.850 119.600 -0.183 0.000 2.248 609 M HA 0.163 4.644 4.480 0.002 0.000 0.343 609 M C -0.424 175.622 176.300 -0.425 0.000 1.243 609 M CA 0.733 55.835 55.300 -0.331 0.000 1.025 609 M CB -0.389 32.002 32.600 -0.349 0.000 1.759 609 M HN 0.693 nan 8.290 nan 0.000 0.452 610 Q N 4.252 123.759 119.800 -0.488 0.000 2.331 610 Q HA 0.462 4.804 4.340 0.002 0.000 0.267 610 Q C -1.713 174.040 176.000 -0.411 0.000 1.006 610 Q CA -0.487 55.118 55.803 -0.330 0.000 0.818 610 Q CB 1.491 30.140 28.738 -0.148 0.000 1.276 610 Q HN 0.663 nan 8.270 nan 0.000 0.450 611 Y N 1.047 121.371 120.300 0.039 0.000 2.457 611 Y HA 0.458 5.010 4.550 0.003 0.000 0.333 611 Y C -2.039 173.943 175.900 0.136 0.000 1.119 611 Y CA -2.677 55.457 58.100 0.057 0.000 1.143 611 Y CB 0.743 39.288 38.460 0.141 0.000 1.230 611 Y HN 0.497 nan 8.280 nan 0.000 0.469 612 P HA 0.208 nan 4.420 nan 0.000 0.272 612 P C -0.402 177.064 177.300 0.276 0.000 1.223 612 P CA -0.257 63.005 63.100 0.270 0.000 0.784 612 P CB 0.392 32.245 31.700 0.255 0.000 0.923 613 E N 0.804 121.115 120.200 0.186 0.000 2.414 613 E HA 0.374 4.726 4.350 0.002 0.000 0.263 613 E C 1.369 178.058 176.600 0.149 0.000 1.000 613 E CA 0.106 56.597 56.400 0.151 0.000 0.914 613 E CB -0.937 28.824 29.700 0.102 0.000 0.948 613 E HN 0.884 nan 8.360 nan 0.000 0.444 614 G N 0.446 109.321 108.800 0.126 0.000 2.205 614 G HA2 -0.407 3.554 3.960 0.002 0.000 0.261 614 G HA3 -0.407 3.554 3.960 0.002 0.000 0.261 614 G C 1.107 176.068 174.900 0.102 0.000 0.980 614 G CA 1.317 46.471 45.100 0.089 0.000 0.632 614 G HN 1.274 nan 8.290 nan 0.000 0.533 615 Y N 1.004 121.356 120.300 0.087 0.000 2.163 615 Y HA 0.174 4.726 4.550 0.003 0.000 0.288 615 Y C 2.712 178.645 175.900 0.054 0.000 1.136 615 Y CA 2.165 60.333 58.100 0.112 0.000 1.147 615 Y CB -0.286 38.324 38.460 0.250 0.000 0.987 615 Y HN 0.262 nan 8.280 nan 0.000 0.509 616 L N 0.629 121.802 121.223 -0.083 0.000 2.127 616 L HA -0.207 4.134 4.340 0.002 0.000 0.211 616 L C 2.512 179.249 176.870 -0.223 0.000 1.089 616 L CA 1.608 56.308 54.840 -0.233 0.000 0.757 616 L CB -0.571 41.401 42.059 -0.144 0.000 0.899 616 L HN 0.452 nan 8.230 nan 0.000 0.434 617 E N 0.422 120.537 120.200 -0.143 0.000 2.086 617 E HA -0.121 4.230 4.350 0.002 0.000 0.190 617 E C 2.228 178.744 176.600 -0.140 0.000 0.975 617 E CA 1.137 57.471 56.400 -0.110 0.000 0.813 617 E CB -0.432 29.233 29.700 -0.058 0.000 0.768 617 E HN 0.343 nan 8.360 nan 0.000 0.457 618 A N 2.209 124.932 122.820 -0.162 0.000 1.892 618 A HA -0.177 4.144 4.320 0.002 0.000 0.218 618 A C 2.320 179.773 177.584 -0.220 0.000 1.188 618 A CA 1.907 53.849 52.037 -0.159 0.000 0.631 618 A CB -0.816 18.100 19.000 -0.141 0.000 0.822 618 A HN 0.274 nan 8.150 nan 0.000 0.447 619 L N -0.364 120.623 121.223 -0.393 0.000 2.083 619 L HA -0.043 4.298 4.340 0.002 0.000 0.209 619 L C 2.583 179.341 176.870 -0.185 0.000 1.083 619 L CA 2.188 56.819 54.840 -0.347 0.000 0.752 619 L CB -0.905 40.839 42.059 -0.526 0.000 0.899 619 L HN 0.352 nan 8.230 nan 0.000 0.433 620 A N 0.060 122.778 122.820 -0.169 0.000 1.845 620 A HA -0.225 4.096 4.320 0.002 0.000 0.215 620 A C 1.974 179.512 177.584 -0.078 0.000 1.195 620 A CA 1.858 53.832 52.037 -0.106 0.000 0.616 620 A CB -0.944 18.000 19.000 -0.093 0.000 0.832 620 A HN 0.632 nan 8.150 nan 0.000 0.443 621 N N 0.237 118.891 118.700 -0.077 0.000 2.513 621 N HA -0.128 4.613 4.740 0.002 0.000 0.187 621 N C 1.642 177.123 175.510 -0.047 0.000 1.056 621 N CA 1.619 54.636 53.050 -0.054 0.000 0.907 621 N CB -0.429 38.028 38.487 -0.050 0.000 0.954 621 N HN 0.716 nan 8.380 nan 0.000 0.445 622 K N 1.215 121.581 120.400 -0.057 0.000 1.995 622 K HA 0.000 4.321 4.320 0.002 0.000 0.207 622 K C 2.287 178.870 176.600 -0.029 0.000 1.041 622 K CA 1.646 57.910 56.287 -0.039 0.000 0.942 622 K CB -1.530 30.945 32.500 -0.041 0.000 0.731 622 K HN 0.348 nan 8.250 nan 0.000 0.439 623 E N 0.909 121.089 120.200 -0.033 0.000 2.114 623 E HA -0.242 4.109 4.350 0.002 0.000 0.199 623 E C 2.468 179.056 176.600 -0.020 0.000 1.008 623 E CA 3.068 59.454 56.400 -0.023 0.000 0.810 623 E CB -1.512 28.172 29.700 -0.027 0.000 0.739 623 E HN 0.818 nan 8.360 nan 0.000 0.456 624 K N -0.007 120.378 120.400 -0.025 0.000 1.969 624 K HA 0.289 4.610 4.320 0.002 0.000 0.216 624 K C 2.110 178.701 176.600 -0.015 0.000 1.048 624 K CA 1.984 58.259 56.287 -0.020 0.000 0.948 624 K CB -1.307 31.179 32.500 -0.023 0.000 0.726 624 K HN 1.116 nan 8.250 nan 0.000 0.442 625 S N 0.000 115.690 115.700 -0.016 0.000 2.498 625 S HA 0.000 4.471 4.470 0.002 0.000 0.327 625 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 625 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 625 S HN 0.000 nan 8.310 nan 0.000 0.517