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 3kdk_1_A DATA FIRST_RESID 433 DATA SEQUENCE MDRVPIMYPI GQMHGTYILA QNENGLYIID QHAAQERIKY EYFREKVGEV DATA SEQUENCE EPEVQEMIVP LTFHYSTNEA LIIEQHKQEL ESVGVFLESF GSNSYIVRCH DATA SEQUENCE PAWFPKGEEA ELIEEIIQQV LDSKNIDIKK LREEAAIMMS CKXXXXXXRH DATA SEQUENCE LRNDEIKALL DDLRSTSDPF TCPHGRPIII HHSTYEMEKM FK 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 433 M HA 0.000 nan 4.480 nan 0.000 0.227 433 M C 0.000 176.315 176.300 0.024 0.000 1.140 433 M CA 0.000 55.311 55.300 0.018 0.000 0.988 433 M CB 0.000 32.621 32.600 0.035 0.000 1.302 434 D N 2.336 122.756 120.400 0.033 0.000 2.274 434 D HA 0.341 5.022 4.640 0.069 0.000 0.239 434 D C -0.793 175.551 176.300 0.073 0.000 1.104 434 D CA -0.097 53.928 54.000 0.042 0.000 0.840 434 D CB 1.370 42.190 40.800 0.034 0.000 1.100 434 D HN 0.423 nan 8.370 nan 0.000 0.477 435 R N 2.377 122.903 120.500 0.044 0.000 2.421 435 R HA 0.148 4.529 4.340 0.069 0.000 0.305 435 R C -0.627 175.687 176.300 0.023 0.000 1.039 435 R CA -0.316 55.801 56.100 0.028 0.000 1.003 435 R CB 0.097 30.397 30.300 -0.001 0.000 0.959 435 R HN 0.149 nan 8.270 nan 0.000 0.427 436 V N 8.356 128.277 119.914 0.012 0.000 2.720 436 V HA 0.050 4.211 4.120 0.069 0.000 0.307 436 V C -1.689 174.343 176.094 -0.103 0.000 1.071 436 V CA -0.685 61.587 62.300 -0.048 0.000 1.199 436 V CB 0.353 32.051 31.823 -0.208 0.000 0.900 436 V HN 0.862 nan 8.190 nan 0.000 0.494 437 P HA 0.311 nan 4.420 nan 0.000 0.276 437 P C -0.017 177.165 177.300 -0.197 0.000 1.252 437 P CA -0.637 62.407 63.100 -0.093 0.000 0.802 437 P CB 0.452 32.140 31.700 -0.020 0.000 1.035 438 I N 0.771 121.220 120.570 -0.203 0.000 2.845 438 I HA -0.086 4.125 4.170 0.069 0.000 0.296 438 I C 0.848 176.654 176.117 -0.518 0.000 1.216 438 I CA 1.180 62.269 61.300 -0.353 0.000 1.438 438 I CB -0.282 37.504 38.000 -0.356 0.000 1.342 438 I HN 0.152 nan 8.210 nan 0.000 0.577 439 M N 6.168 125.417 119.600 -0.584 0.000 2.436 439 M HA 0.436 4.957 4.480 0.069 0.000 0.331 439 M C -1.309 174.651 176.300 -0.567 0.000 1.135 439 M CA -0.492 54.493 55.300 -0.525 0.000 0.987 439 M CB 1.744 34.054 32.600 -0.483 0.000 1.687 439 M HN 0.265 nan 8.290 nan 0.000 0.445 440 Y N 1.596 121.889 120.300 -0.012 0.000 2.377 440 Y HA 0.499 5.087 4.550 0.064 0.000 0.339 440 Y C -2.270 173.644 175.900 0.024 0.000 1.011 440 Y CA -2.634 55.470 58.100 0.007 0.000 1.093 440 Y CB 0.804 39.278 38.460 0.023 0.000 1.201 440 Y HN 0.410 nan 8.280 nan 0.000 0.455 441 P HA 0.234 nan 4.420 nan 0.000 0.275 441 P C 0.145 177.509 177.300 0.106 0.000 1.227 441 P CA 0.171 63.331 63.100 0.099 0.000 0.781 441 P CB 1.192 32.934 31.700 0.070 0.000 0.906 442 I N 0.530 121.155 120.570 0.091 0.000 2.947 442 I HA 0.309 4.520 4.170 0.069 0.000 0.263 442 I C 1.297 177.449 176.117 0.058 0.000 1.130 442 I CA 0.779 62.124 61.300 0.076 0.000 1.448 442 I CB -0.065 37.983 38.000 0.079 0.000 1.222 442 I HN 0.530 nan 8.210 nan 0.000 0.453 443 G N 0.307 109.139 108.800 0.054 0.000 2.335 443 G HA2 0.435 4.436 3.960 0.069 0.000 0.291 443 G HA3 0.435 4.436 3.960 0.069 0.000 0.291 443 G C -1.969 172.951 174.900 0.033 0.000 1.261 443 G CA -0.372 44.753 45.100 0.042 0.000 0.871 443 G HN 0.182 nan 8.290 nan 0.000 0.491 444 Q N -1.472 118.339 119.800 0.018 0.000 2.544 444 Q HA 0.830 5.211 4.340 0.069 0.000 0.291 444 Q C -0.594 175.378 176.000 -0.046 0.000 1.068 444 Q CA -0.935 54.862 55.803 -0.010 0.000 0.785 444 Q CB 1.996 30.714 28.738 -0.033 0.000 1.481 444 Q HN 1.294 nan 8.270 nan 0.000 0.430 445 M N -0.484 119.059 119.600 -0.094 0.000 2.378 445 M HA 0.564 5.086 4.480 0.069 0.000 0.289 445 M C -1.133 175.049 176.300 -0.196 0.000 1.136 445 M CA -0.521 54.669 55.300 -0.183 0.000 0.917 445 M CB 1.814 34.222 32.600 -0.320 0.000 1.669 445 M HN 0.907 nan 8.290 nan 0.000 0.461 446 H N 0.600 119.521 119.070 -0.247 0.000 3.047 446 H HA -0.162 4.443 4.556 0.081 0.000 0.263 446 H C 1.064 176.180 175.328 -0.353 0.000 1.168 446 H CA 0.686 56.611 56.048 -0.206 0.000 1.152 446 H CB -1.645 28.099 29.762 -0.029 0.000 1.278 446 H HN 1.461 nan 8.280 nan 0.000 0.339 447 G N -0.617 107.805 108.800 -0.629 0.000 2.203 447 G HA2 -0.385 3.616 3.960 0.069 0.000 0.263 447 G HA3 -0.385 3.616 3.960 0.069 0.000 0.263 447 G C 0.695 175.493 174.900 -0.169 0.000 1.012 447 G CA 1.386 46.300 45.100 -0.310 0.000 0.749 447 G HN 0.557 nan 8.290 nan 0.000 0.512 448 T N -2.209 112.201 114.554 -0.241 0.000 3.057 448 T HA 0.331 4.722 4.350 0.069 0.000 0.254 448 T C 0.137 174.478 174.700 -0.598 0.000 0.965 448 T CA 0.630 62.466 62.100 -0.440 0.000 0.978 448 T CB 0.597 69.088 68.868 -0.628 0.000 1.169 448 T HN 0.279 nan 8.240 nan 0.000 0.489 449 Y N 0.500 120.768 120.300 -0.052 0.000 2.446 449 Y HA 0.671 5.277 4.550 0.094 0.000 0.345 449 Y C -0.398 175.472 175.900 -0.050 0.000 0.984 449 Y CA -1.765 56.308 58.100 -0.045 0.000 1.058 449 Y CB 1.138 39.563 38.460 -0.058 0.000 1.220 449 Y HN 0.016 nan 8.280 nan 0.000 0.455 450 I N 4.115 124.770 120.570 0.141 0.000 2.412 450 I HA 0.279 4.490 4.170 0.069 0.000 0.296 450 I C -1.101 175.069 176.117 0.088 0.000 0.987 450 I CA -0.856 60.489 61.300 0.076 0.000 1.180 450 I CB 1.179 39.206 38.000 0.044 0.000 1.340 450 I HN 0.265 nan 8.210 nan 0.000 0.455 451 L N 5.789 127.055 121.223 0.072 0.000 2.296 451 L HA 0.712 5.093 4.340 0.069 0.000 0.286 451 L C 0.107 177.038 176.870 0.101 0.000 1.023 451 L CA -0.258 54.632 54.840 0.084 0.000 0.812 451 L CB 0.953 43.052 42.059 0.066 0.000 1.223 451 L HN 0.687 nan 8.230 nan 0.000 0.421 452 A N 4.126 127.035 122.820 0.148 0.000 2.527 452 A HA 0.915 5.276 4.320 0.069 0.000 0.293 452 A C -1.032 176.727 177.584 0.292 0.000 1.117 452 A CA -0.420 51.723 52.037 0.176 0.000 0.723 452 A CB 2.393 21.452 19.000 0.098 0.000 1.313 452 A HN 0.674 nan 8.150 nan 0.000 0.411 453 Q N 0.000 119.980 119.800 0.300 0.000 2.534 453 Q HA 0.727 5.108 4.340 0.069 0.000 0.290 453 Q C -0.997 175.235 176.000 0.387 0.000 0.991 453 Q CA -0.554 55.465 55.803 0.360 0.000 0.783 453 Q CB 1.362 30.239 28.738 0.232 0.000 1.470 453 Q HN 0.994 nan 8.270 nan 0.000 0.406 454 N N -1.405 117.534 118.700 0.399 0.000 3.364 454 N HA 0.232 5.013 4.740 0.069 0.000 0.294 454 N C -0.239 175.433 175.510 0.270 0.000 1.562 454 N CA -0.572 52.698 53.050 0.367 0.000 0.862 454 N CB 0.122 38.797 38.487 0.313 0.000 1.691 454 N HN 0.688 nan 8.380 nan 0.000 0.572 455 E N -0.733 119.599 120.200 0.221 0.000 2.219 455 E HA -0.156 4.236 4.350 0.069 0.000 0.198 455 E C 0.363 177.063 176.600 0.167 0.000 0.998 455 E CA 1.132 57.628 56.400 0.160 0.000 0.818 455 E CB -0.249 29.528 29.700 0.129 0.000 0.741 455 E HN 0.394 nan 8.360 nan 0.000 0.477 456 N N -0.352 118.477 118.700 0.216 0.000 2.409 456 N HA -0.021 4.760 4.740 0.069 0.000 0.179 456 N C 0.875 176.529 175.510 0.239 0.000 1.032 456 N CA 1.102 54.293 53.050 0.235 0.000 0.898 456 N CB 0.985 39.635 38.487 0.271 0.000 0.971 456 N HN 0.236 nan 8.380 nan 0.000 0.441 457 G N 0.002 108.926 108.800 0.207 0.000 2.247 457 G HA2 0.028 4.030 3.960 0.069 0.000 0.229 457 G HA3 0.028 4.030 3.960 0.069 0.000 0.229 457 G C -1.922 172.996 174.900 0.030 0.000 1.345 457 G CA -0.600 44.550 45.100 0.085 0.000 1.100 457 G HN 0.173 nan 8.290 nan 0.000 0.473 458 L N 0.249 121.411 121.223 -0.101 0.000 2.325 458 L HA 0.886 5.268 4.340 0.069 0.000 0.278 458 L C -1.383 175.374 176.870 -0.188 0.000 1.023 458 L CA -1.154 53.665 54.840 -0.035 0.000 0.811 458 L CB 1.410 43.503 42.059 0.057 0.000 1.249 458 L HN 0.572 nan 8.230 nan 0.000 0.431 459 Y N 5.211 125.594 120.300 0.139 0.000 2.331 459 Y HA 0.572 5.168 4.550 0.076 0.000 0.334 459 Y C -0.374 175.540 175.900 0.023 0.000 0.960 459 Y CA -0.595 57.560 58.100 0.092 0.000 1.130 459 Y CB 1.492 39.984 38.460 0.054 0.000 1.164 459 Y HN 0.387 nan 8.280 nan 0.000 0.458 460 I N 5.387 126.015 120.570 0.097 0.000 2.321 460 I HA 0.425 4.636 4.170 0.069 0.000 0.291 460 I C -0.608 175.557 176.117 0.080 0.000 0.998 460 I CA -0.434 60.891 61.300 0.042 0.000 1.227 460 I CB 1.029 38.986 38.000 -0.072 0.000 1.368 460 I HN 0.468 nan 8.210 nan 0.000 0.466 461 I N 5.116 125.758 120.570 0.120 0.000 2.418 461 I HA 0.191 4.402 4.170 0.069 0.000 0.287 461 I C -0.231 176.016 176.117 0.217 0.000 1.008 461 I CA -0.630 60.745 61.300 0.125 0.000 1.104 461 I CB 1.801 39.836 38.000 0.058 0.000 1.264 461 I HN 0.535 nan 8.210 nan 0.000 0.438 462 D N 6.836 127.372 120.400 0.226 0.000 2.342 462 D HA -0.018 4.663 4.640 0.069 0.000 0.260 462 D C 1.146 177.495 176.300 0.082 0.000 1.278 462 D CA 0.118 54.242 54.000 0.208 0.000 0.910 462 D CB 1.121 42.044 40.800 0.205 0.000 1.079 462 D HN 0.697 nan 8.370 nan 0.000 0.496 463 Q N 3.447 123.262 119.800 0.026 0.000 2.167 463 Q HA -0.238 4.143 4.340 0.069 0.000 0.202 463 Q C 1.281 177.292 176.000 0.018 0.000 0.970 463 Q CA 1.176 56.984 55.803 0.009 0.000 0.855 463 Q CB -0.263 28.468 28.738 -0.012 0.000 0.911 463 Q HN 0.662 nan 8.270 nan 0.000 0.438 464 H N 0.635 119.677 119.070 -0.046 0.000 2.326 464 H HA 0.052 4.649 4.556 0.067 0.000 0.301 464 H C 2.106 177.437 175.328 0.004 0.000 1.081 464 H CA 2.087 58.119 56.048 -0.025 0.000 1.334 464 H CB -0.186 29.550 29.762 -0.043 0.000 1.385 464 H HN 0.406 nan 8.280 nan 0.000 0.504 465 A N 0.879 123.767 122.820 0.113 0.000 1.940 465 A HA -0.150 4.212 4.320 0.069 0.000 0.219 465 A C 2.568 180.154 177.584 0.004 0.000 1.176 465 A CA 1.793 53.876 52.037 0.077 0.000 0.631 465 A CB -1.357 17.706 19.000 0.105 0.000 0.814 465 A HN 0.634 nan 8.150 nan 0.000 0.446 466 A N -0.708 122.106 122.820 -0.011 0.000 1.877 466 A HA -0.221 4.141 4.320 0.069 0.000 0.216 466 A C 2.113 179.663 177.584 -0.056 0.000 1.186 466 A CA 1.696 53.711 52.037 -0.036 0.000 0.620 466 A CB -0.643 18.333 19.000 -0.040 0.000 0.822 466 A HN 0.639 nan 8.150 nan 0.000 0.443 467 Q N -0.458 119.287 119.800 -0.091 0.000 2.135 467 Q HA -0.206 4.175 4.340 0.069 0.000 0.204 467 Q C 1.996 177.941 176.000 -0.092 0.000 0.981 467 Q CA 1.628 57.366 55.803 -0.108 0.000 0.856 467 Q CB -0.198 28.449 28.738 -0.151 0.000 0.902 467 Q HN 0.762 nan 8.270 nan 0.000 0.425 468 E N 0.367 120.493 120.200 -0.124 0.000 2.031 468 E HA -0.239 4.152 4.350 0.069 0.000 0.193 468 E C 2.030 178.672 176.600 0.070 0.000 0.994 468 E CA 1.104 57.494 56.400 -0.018 0.000 0.800 468 E CB -0.079 29.634 29.700 0.022 0.000 0.752 468 E HN 0.094 nan 8.360 nan 0.000 0.447 469 R N 1.571 122.093 120.500 0.037 0.000 2.080 469 R HA -0.157 4.224 4.340 0.069 0.000 0.236 469 R C 2.038 178.400 176.300 0.103 0.000 1.137 469 R CA 1.516 57.651 56.100 0.059 0.000 0.943 469 R CB -0.848 29.457 30.300 0.009 0.000 0.846 469 R HN 0.172 nan 8.270 nan 0.000 0.431 470 I N 0.669 121.262 120.570 0.039 0.000 2.069 470 I HA -0.339 3.872 4.170 0.069 0.000 0.237 470 I C 2.410 178.556 176.117 0.047 0.000 1.053 470 I CA 1.997 63.308 61.300 0.018 0.000 1.311 470 I CB -0.398 37.581 38.000 -0.034 0.000 1.030 470 I HN 0.229 nan 8.210 nan 0.000 0.398 471 K N -0.181 120.252 120.400 0.055 0.000 2.103 471 K HA -0.263 4.098 4.320 0.069 0.000 0.207 471 K C 2.207 178.962 176.600 0.258 0.000 1.048 471 K CA 1.907 58.257 56.287 0.106 0.000 0.930 471 K CB -0.439 32.179 32.500 0.198 0.000 0.716 471 K HN 0.303 nan 8.250 nan 0.000 0.444 472 Y N 2.339 122.722 120.300 0.138 0.000 2.097 472 Y HA -0.259 4.333 4.550 0.069 0.000 0.282 472 Y C 1.834 177.792 175.900 0.096 0.000 1.152 472 Y CA 1.767 59.945 58.100 0.130 0.000 1.136 472 Y CB -0.037 38.446 38.460 0.039 0.000 0.975 472 Y HN 0.095 nan 8.280 nan 0.000 0.498 473 E N -1.154 119.060 120.200 0.023 0.000 2.150 473 E HA -0.247 4.144 4.350 0.069 0.000 0.193 473 E C 1.958 178.449 176.600 -0.180 0.000 0.985 473 E CA 1.232 57.558 56.400 -0.123 0.000 0.814 473 E CB -0.610 29.113 29.700 0.038 0.000 0.752 473 E HN 0.691 nan 8.360 nan 0.000 0.466 474 Y N 0.844 120.987 120.300 -0.262 0.000 2.097 474 Y HA -0.278 4.314 4.550 0.069 0.000 0.282 474 Y C 1.884 177.487 175.900 -0.495 0.000 1.152 474 Y CA 1.725 59.581 58.100 -0.407 0.000 1.136 474 Y CB -0.273 37.863 38.460 -0.540 0.000 0.975 474 Y HN -0.108 nan 8.280 nan 0.000 0.498 475 F N -0.151 119.778 119.950 -0.035 0.000 2.325 475 F HA 0.005 4.573 4.527 0.068 0.000 0.299 475 F C 2.419 178.020 175.800 -0.333 0.000 1.090 475 F CA 1.170 59.069 58.000 -0.167 0.000 1.392 475 F CB -0.538 38.478 39.000 0.027 0.000 1.053 475 F HN -0.036 nan 8.300 nan 0.000 0.521 476 R N 0.990 121.316 120.500 -0.291 0.000 2.148 476 R HA -0.131 4.250 4.340 0.069 0.000 0.227 476 R C 1.967 178.095 176.300 -0.287 0.000 1.103 476 R CA 1.419 57.296 56.100 -0.373 0.000 0.983 476 R CB -0.508 29.388 30.300 -0.673 0.000 0.874 476 R HN 0.435 nan 8.270 nan 0.000 0.451 477 E N -0.125 119.868 120.200 -0.344 0.000 2.051 477 E HA -0.134 4.258 4.350 0.069 0.000 0.189 477 E C 1.245 177.609 176.600 -0.394 0.000 0.979 477 E CA 0.801 56.998 56.400 -0.339 0.000 0.803 477 E CB 0.102 29.573 29.700 -0.380 0.000 0.761 477 E HN 0.046 nan 8.360 nan 0.000 0.451 478 K N 0.619 120.648 120.400 -0.618 0.000 2.032 478 K HA -0.118 4.243 4.320 0.069 0.000 0.209 478 K C 2.191 178.516 176.600 -0.458 0.000 1.048 478 K CA 1.135 56.910 56.287 -0.854 0.000 0.927 478 K CB -0.899 30.554 32.500 -1.746 0.000 0.712 478 K HN 0.204 nan 8.250 nan 0.000 0.441 479 V N 1.094 120.878 119.914 -0.218 0.000 2.913 479 V HA -0.048 4.113 4.120 0.069 0.000 0.260 479 V C 1.749 177.869 176.094 0.044 0.000 1.098 479 V CA 2.007 64.379 62.300 0.120 0.000 1.121 479 V CB -0.447 31.471 31.823 0.158 0.000 0.714 479 V HN 0.390 nan 8.190 nan 0.000 0.487 480 G N -0.561 108.206 108.800 -0.056 0.000 2.880 480 G HA2 0.037 4.038 3.960 0.069 0.000 0.209 480 G HA3 0.037 4.038 3.960 0.069 0.000 0.209 480 G C 0.578 175.459 174.900 -0.032 0.000 1.157 480 G CA -0.216 44.857 45.100 -0.046 0.000 0.779 480 G HN 0.540 nan 8.290 nan 0.000 0.539 481 E N 0.220 120.401 120.200 -0.031 0.000 2.392 481 E HA 0.154 4.545 4.350 0.069 0.000 0.256 481 E C 1.635 178.269 176.600 0.056 0.000 1.145 481 E CA -0.043 56.353 56.400 -0.007 0.000 0.929 481 E CB 1.735 31.420 29.700 -0.025 0.000 0.998 481 E HN 0.083 nan 8.360 nan 0.000 0.442 482 V N -1.484 118.460 119.914 0.050 0.000 2.575 482 V HA 0.120 4.281 4.120 0.069 0.000 0.242 482 V C 0.517 176.667 176.094 0.094 0.000 1.045 482 V CA 0.855 63.192 62.300 0.062 0.000 1.065 482 V CB -0.086 31.759 31.823 0.037 0.000 0.717 482 V HN 0.482 nan 8.190 nan 0.000 0.467 483 E N 2.173 122.433 120.200 0.099 0.000 2.325 483 E HA 0.530 4.922 4.350 0.069 0.000 0.248 483 E C -2.742 173.949 176.600 0.151 0.000 0.912 483 E CA -1.563 54.906 56.400 0.115 0.000 0.782 483 E CB 1.747 31.492 29.700 0.075 0.000 1.264 483 E HN 0.533 nan 8.360 nan 0.000 0.417 484 P HA 0.194 nan 4.420 nan 0.000 0.290 484 P C -0.702 176.700 177.300 0.171 0.000 1.275 484 P CA -0.709 62.583 63.100 0.319 0.000 0.841 484 P CB 0.905 32.894 31.700 0.482 0.000 1.042 485 E N 0.563 120.867 120.200 0.174 0.000 2.351 485 E HA 0.182 4.573 4.350 0.069 0.000 0.266 485 E C -0.361 176.212 176.600 -0.045 0.000 1.031 485 E CA -0.243 56.195 56.400 0.062 0.000 0.911 485 E CB 0.475 30.229 29.700 0.090 0.000 0.986 485 E HN 0.162 nan 8.360 nan 0.000 0.446 486 V N 3.662 123.503 119.914 -0.122 0.000 2.617 486 V HA 0.185 4.346 4.120 0.069 0.000 0.298 486 V C 0.112 176.056 176.094 -0.251 0.000 1.048 486 V CA -0.583 61.563 62.300 -0.256 0.000 0.964 486 V CB 1.519 33.128 31.823 -0.356 0.000 1.004 486 V HN 0.658 nan 8.190 nan 0.000 0.466 487 Q N 2.095 121.678 119.800 -0.361 0.000 2.320 487 Q HA 0.309 4.690 4.340 0.069 0.000 0.268 487 Q C -0.501 175.230 176.000 -0.449 0.000 1.023 487 Q CA -0.375 55.218 55.803 -0.349 0.000 0.744 487 Q CB 2.076 30.625 28.738 -0.316 0.000 1.246 487 Q HN 0.885 nan 8.270 nan 0.000 0.462 488 E N 3.457 123.485 120.200 -0.286 0.000 2.398 488 E HA 0.126 4.517 4.350 0.069 0.000 0.263 488 E C -0.781 175.695 176.600 -0.207 0.000 1.046 488 E CA 0.099 56.360 56.400 -0.232 0.000 0.908 488 E CB 0.802 30.415 29.700 -0.144 0.000 0.963 488 E HN 0.513 nan 8.360 nan 0.000 0.431 489 M N 4.232 123.742 119.600 -0.149 0.000 2.363 489 M HA 0.163 4.684 4.480 0.069 0.000 0.343 489 M C 1.050 177.325 176.300 -0.041 0.000 1.165 489 M CA -0.939 54.317 55.300 -0.072 0.000 1.046 489 M CB 1.236 33.832 32.600 -0.006 0.000 1.648 489 M HN 0.625 nan 8.290 nan 0.000 0.452 490 I N 1.735 122.291 120.570 -0.023 0.000 2.118 490 I HA -0.113 4.098 4.170 0.069 0.000 0.241 490 I C 0.811 176.916 176.117 -0.020 0.000 1.070 490 I CA 1.389 62.677 61.300 -0.019 0.000 1.327 490 I CB -0.535 37.459 38.000 -0.009 0.000 1.034 490 I HN 0.352 nan 8.210 nan 0.000 0.405 491 V N 2.926 122.833 119.914 -0.012 0.000 2.325 491 V HA 0.289 4.450 4.120 0.069 0.000 0.280 491 V C -2.030 174.056 176.094 -0.015 0.000 1.016 491 V CA -1.491 60.797 62.300 -0.020 0.000 0.818 491 V CB 1.027 32.837 31.823 -0.022 0.000 1.019 491 V HN 0.088 nan 8.190 nan 0.000 0.434 492 P HA 0.165 nan 4.420 nan 0.000 0.271 492 P C -0.596 176.689 177.300 -0.024 0.000 1.233 492 P CA -0.034 63.066 63.100 -0.001 0.000 0.795 492 P CB 0.608 32.299 31.700 -0.014 0.000 0.936 493 L N 0.142 121.367 121.223 0.004 0.000 2.331 493 L HA 0.465 4.846 4.340 0.069 0.000 0.275 493 L C 0.184 176.904 176.870 -0.250 0.000 1.022 493 L CA -0.417 54.344 54.840 -0.132 0.000 0.812 493 L CB 1.737 43.791 42.059 -0.009 0.000 1.257 493 L HN 0.276 nan 8.230 nan 0.000 0.435 494 T N 1.580 115.806 114.554 -0.547 0.000 2.829 494 T HA 0.668 5.059 4.350 0.069 0.000 0.280 494 T C -0.899 173.234 174.700 -0.945 0.000 0.999 494 T CA -0.348 61.436 62.100 -0.527 0.000 0.983 494 T CB 0.969 69.609 68.868 -0.380 0.000 0.968 494 T HN 0.125 nan 8.240 nan 0.000 0.446 495 F N 2.483 122.212 119.950 -0.369 0.000 2.579 495 F HA 0.363 4.931 4.527 0.069 0.000 0.325 495 F C 0.311 175.636 175.800 -0.790 0.000 1.162 495 F CA -0.989 56.712 58.000 -0.499 0.000 0.946 495 F CB 1.506 40.423 39.000 -0.139 0.000 1.211 495 F HN 0.536 nan 8.300 nan 0.000 0.447 496 H N 3.016 121.826 119.070 -0.433 0.000 2.472 496 H HA 0.586 5.183 4.556 0.069 0.000 0.338 496 H C -1.130 173.841 175.328 -0.595 0.000 1.133 496 H CA -0.628 55.210 56.048 -0.350 0.000 1.216 496 H CB 2.049 31.728 29.762 -0.138 0.000 1.497 496 H HN 0.559 nan 8.280 nan 0.000 0.500 497 Y N -0.760 119.707 120.300 0.278 0.000 2.728 497 Y HA 0.228 4.819 4.550 0.069 0.000 0.330 497 Y C 0.610 176.596 175.900 0.143 0.000 1.234 497 Y CA -0.938 57.275 58.100 0.189 0.000 1.070 497 Y CB 1.072 39.635 38.460 0.172 0.000 1.300 497 Y HN 0.606 nan 8.280 nan 0.000 0.467 498 S N -1.052 114.827 115.700 0.297 0.000 2.713 498 S HA 0.166 4.678 4.470 0.069 0.000 0.277 498 S C 1.086 175.775 174.600 0.149 0.000 1.168 498 S CA 0.267 58.571 58.200 0.174 0.000 0.994 498 S CB 1.217 64.494 63.200 0.128 0.000 1.054 498 S HN 0.761 nan 8.310 nan 0.000 0.555 499 T N 1.106 115.720 114.554 0.100 0.000 3.007 499 T HA -0.010 4.381 4.350 0.069 0.000 0.270 499 T C 1.245 175.980 174.700 0.059 0.000 1.107 499 T CA 1.465 63.611 62.100 0.077 0.000 1.118 499 T CB -0.807 68.094 68.868 0.055 0.000 0.889 499 T HN 0.620 nan 8.240 nan 0.000 0.506 500 N N 1.447 120.179 118.700 0.054 0.000 2.245 500 N HA -0.026 4.756 4.740 0.069 0.000 0.185 500 N C 1.929 177.444 175.510 0.008 0.000 1.036 500 N CA 1.160 54.226 53.050 0.027 0.000 0.857 500 N CB -0.567 37.936 38.487 0.026 0.000 1.015 500 N HN 0.641 nan 8.380 nan 0.000 0.436 501 E N 1.476 121.684 120.200 0.014 0.000 2.058 501 E HA -0.106 4.285 4.350 0.069 0.000 0.194 501 E C 1.761 178.302 176.600 -0.098 0.000 0.997 501 E CA 1.435 57.794 56.400 -0.067 0.000 0.801 501 E CB -0.385 29.267 29.700 -0.079 0.000 0.746 501 E HN 0.280 nan 8.360 nan 0.000 0.450 502 A N 1.228 124.073 122.820 0.042 0.000 2.070 502 A HA -0.088 4.273 4.320 0.069 0.000 0.220 502 A C 2.190 179.811 177.584 0.062 0.000 1.159 502 A CA 0.945 53.059 52.037 0.129 0.000 0.656 502 A CB -0.526 18.635 19.000 0.268 0.000 0.800 502 A HN 0.234 nan 8.150 nan 0.000 0.453 503 L N -0.171 121.061 121.223 0.016 0.000 2.023 503 L HA -0.046 4.335 4.340 0.069 0.000 0.205 503 L C 2.340 179.155 176.870 -0.091 0.000 1.073 503 L CA 1.578 56.406 54.840 -0.019 0.000 0.745 503 L CB -0.273 41.777 42.059 -0.015 0.000 0.900 503 L HN 0.440 nan 8.230 nan 0.000 0.435 504 I N -0.774 119.727 120.570 -0.114 0.000 2.179 504 I HA -0.329 3.882 4.170 0.069 0.000 0.242 504 I C 2.390 178.350 176.117 -0.262 0.000 1.088 504 I CA 1.541 62.722 61.300 -0.198 0.000 1.357 504 I CB -0.458 37.487 38.000 -0.092 0.000 1.051 504 I HN 0.203 nan 8.210 nan 0.000 0.409 505 I N 0.761 121.216 120.570 -0.192 0.000 2.264 505 I HA -0.286 3.925 4.170 0.069 0.000 0.248 505 I C 2.467 178.472 176.117 -0.186 0.000 1.111 505 I CA 1.454 62.620 61.300 -0.224 0.000 1.382 505 I CB -0.311 37.458 38.000 -0.385 0.000 1.060 505 I HN 0.247 nan 8.210 nan 0.000 0.418 506 E N 0.546 120.676 120.200 -0.116 0.000 2.427 506 E HA -0.201 4.191 4.350 0.069 0.000 0.196 506 E C 2.002 178.544 176.600 -0.097 0.000 1.028 506 E CA 0.617 56.993 56.400 -0.041 0.000 0.864 506 E CB 0.022 29.753 29.700 0.052 0.000 0.813 506 E HN 0.464 nan 8.360 nan 0.000 0.514 507 Q N -0.705 118.965 119.800 -0.217 0.000 2.123 507 Q HA -0.088 4.293 4.340 0.069 0.000 0.196 507 Q C 0.499 176.366 176.000 -0.221 0.000 0.958 507 Q CA 0.966 56.607 55.803 -0.271 0.000 0.841 507 Q CB 0.002 28.476 28.738 -0.440 0.000 0.915 507 Q HN 0.503 nan 8.270 nan 0.000 0.455 508 H N -0.014 119.016 119.070 -0.066 0.000 2.704 508 H HA 0.177 4.775 4.556 0.069 0.000 0.315 508 H C 0.506 175.780 175.328 -0.091 0.000 1.117 508 H CA -0.251 55.751 56.048 -0.076 0.000 1.129 508 H CB 0.335 30.043 29.762 -0.090 0.000 1.439 508 H HN 0.068 nan 8.280 nan 0.000 0.528 509 K N 0.640 121.038 120.400 -0.004 0.000 2.551 509 K HA -0.054 4.307 4.320 0.069 0.000 0.192 509 K C 0.587 177.166 176.600 -0.035 0.000 1.027 509 K CA 0.563 56.830 56.287 -0.032 0.000 1.059 509 K CB 0.402 32.891 32.500 -0.018 0.000 0.831 509 K HN 0.546 nan 8.250 nan 0.000 0.508 510 Q N -1.195 118.594 119.800 -0.017 0.000 2.280 510 Q HA 0.031 4.412 4.340 0.069 0.000 0.244 510 Q C 0.908 176.885 176.000 -0.038 0.000 0.847 510 Q CA 0.024 55.811 55.803 -0.026 0.000 0.945 510 Q CB 0.798 29.534 28.738 -0.003 0.000 1.115 510 Q HN 0.251 nan 8.270 nan 0.000 0.513 511 E N 0.712 120.897 120.200 -0.025 0.000 2.166 511 E HA 0.007 4.398 4.350 0.069 0.000 0.192 511 E C 1.545 178.099 176.600 -0.077 0.000 0.967 511 E CA 0.500 56.875 56.400 -0.042 0.000 0.840 511 E CB 0.150 29.826 29.700 -0.040 0.000 0.795 511 E HN 0.226 nan 8.360 nan 0.000 0.470 512 L N 1.420 122.589 121.223 -0.090 0.000 2.313 512 L HA -0.061 4.321 4.340 0.069 0.000 0.214 512 L C 2.379 179.105 176.870 -0.241 0.000 1.119 512 L CA 0.776 55.532 54.840 -0.141 0.000 0.809 512 L CB -0.081 41.890 42.059 -0.146 0.000 0.933 512 L HN 0.112 nan 8.230 nan 0.000 0.449 513 E N -0.096 119.960 120.200 -0.241 0.000 2.007 513 E HA -0.233 4.158 4.350 0.069 0.000 0.194 513 E C 2.295 178.694 176.600 -0.335 0.000 0.999 513 E CA 1.853 58.027 56.400 -0.377 0.000 0.811 513 E CB -0.011 29.579 29.700 -0.183 0.000 0.762 513 E HN 0.519 nan 8.360 nan 0.000 0.450 514 S N 0.129 115.750 115.700 -0.132 0.000 2.399 514 S HA -0.093 4.418 4.470 0.069 0.000 0.231 514 S C 2.045 176.662 174.600 0.029 0.000 1.022 514 S CA 0.906 59.090 58.200 -0.026 0.000 0.983 514 S CB -0.285 62.917 63.200 0.003 0.000 0.803 514 S HN 0.055 nan 8.310 nan 0.000 0.480 515 V N 1.488 121.393 119.914 -0.015 0.000 3.141 515 V HA 0.234 4.395 4.120 0.069 0.000 0.265 515 V C 2.011 178.193 176.094 0.146 0.000 1.126 515 V CA 1.050 63.387 62.300 0.062 0.000 1.141 515 V CB -0.946 30.878 31.823 0.001 0.000 0.743 515 V HN 0.828 nan 8.190 nan 0.000 0.492 516 G N -0.475 108.308 108.800 -0.028 0.000 2.184 516 G HA2 -0.196 3.805 3.960 0.069 0.000 0.206 516 G HA3 -0.196 3.805 3.960 0.069 0.000 0.206 516 G C 0.146 174.926 174.900 -0.200 0.000 0.995 516 G CA -0.071 45.003 45.100 -0.042 0.000 0.651 516 G HN 0.385 nan 8.290 nan 0.000 0.511 517 V N 1.786 121.551 119.914 -0.249 0.000 2.368 517 V HA 0.591 4.752 4.120 0.069 0.000 0.266 517 V C -0.131 175.764 176.094 -0.331 0.000 1.045 517 V CA -0.276 61.928 62.300 -0.159 0.000 0.899 517 V CB 0.367 32.128 31.823 -0.104 0.000 1.006 517 V HN 0.232 nan 8.190 nan 0.000 0.470 518 F N 5.764 125.708 119.950 -0.010 0.000 2.308 518 F HA 0.547 5.116 4.527 0.069 0.000 0.370 518 F C -0.067 175.767 175.800 0.057 0.000 1.100 518 F CA -0.594 57.412 58.000 0.009 0.000 1.108 518 F CB 0.887 39.884 39.000 -0.004 0.000 1.293 518 F HN 0.265 nan 8.300 nan 0.000 0.478 519 L N 3.922 125.236 121.223 0.152 0.000 2.262 519 L HA 0.364 4.745 4.340 0.069 0.000 0.288 519 L C -0.189 176.901 176.870 0.366 0.000 1.035 519 L CA -0.239 54.724 54.840 0.205 0.000 0.820 519 L CB 0.789 42.763 42.059 -0.142 0.000 1.204 519 L HN 0.486 nan 8.230 nan 0.000 0.424 520 E N 1.938 122.369 120.200 0.385 0.000 2.146 520 E HA 0.337 4.728 4.350 0.069 0.000 0.282 520 E C -0.439 176.143 176.600 -0.030 0.000 0.989 520 E CA -0.470 56.002 56.400 0.121 0.000 0.799 520 E CB 1.310 31.021 29.700 0.017 0.000 1.088 520 E HN 0.572 nan 8.360 nan 0.000 0.397 521 S N 2.372 117.883 115.700 -0.316 0.000 2.475 521 S HA 0.322 4.833 4.470 0.069 0.000 0.281 521 S C -0.161 174.084 174.600 -0.591 0.000 1.198 521 S CA -0.605 57.224 58.200 -0.619 0.000 1.063 521 S CB 0.345 63.116 63.200 -0.715 0.000 0.972 521 S HN 0.459 nan 8.310 nan 0.000 0.486 522 F N 2.293 122.140 119.950 -0.171 0.000 2.532 522 F HA 0.431 4.999 4.527 0.069 0.000 0.278 522 F C 1.833 177.589 175.800 -0.073 0.000 0.975 522 F CA 0.239 58.191 58.000 -0.081 0.000 1.292 522 F CB -0.453 38.523 39.000 -0.041 0.000 1.112 522 F HN 0.773 nan 8.300 nan 0.000 0.703 523 G N -0.559 108.315 108.800 0.122 0.000 2.736 523 G HA2 0.333 4.334 3.960 0.069 0.000 0.229 523 G HA3 0.333 4.334 3.960 0.069 0.000 0.229 523 G C -0.673 174.227 174.900 -0.000 0.000 1.380 523 G CA -0.322 44.812 45.100 0.057 0.000 1.040 523 G HN 0.063 nan 8.290 nan 0.000 0.568 524 S N -0.079 115.633 115.700 0.020 0.000 2.465 524 S HA 0.147 4.658 4.470 0.069 0.000 0.280 524 S C 0.592 175.221 174.600 0.047 0.000 1.232 524 S CA 0.090 58.303 58.200 0.021 0.000 1.066 524 S CB -0.265 62.953 63.200 0.031 0.000 0.929 524 S HN 0.533 nan 8.310 nan 0.000 0.494 525 N N 1.518 120.241 118.700 0.039 0.000 2.708 525 N HA -0.170 4.611 4.740 0.069 0.000 0.251 525 N C -0.555 175.075 175.510 0.199 0.000 1.123 525 N CA 1.436 54.580 53.050 0.157 0.000 0.739 525 N CB -1.819 36.796 38.487 0.212 0.000 1.113 525 N HN 0.586 nan 8.380 nan 0.000 0.561 526 S N -0.643 115.051 115.700 -0.011 0.000 2.482 526 S HA 0.721 5.232 4.470 0.069 0.000 0.303 526 S C -1.088 173.439 174.600 -0.123 0.000 1.091 526 S CA -0.547 57.697 58.200 0.074 0.000 1.057 526 S CB 0.868 64.165 63.200 0.162 0.000 1.031 526 S HN 0.186 nan 8.310 nan 0.000 0.485 527 Y N 2.616 123.051 120.300 0.225 0.000 2.512 527 Y HA 0.628 5.219 4.550 0.069 0.000 0.348 527 Y C 0.014 176.099 175.900 0.308 0.000 0.990 527 Y CA -0.887 57.398 58.100 0.309 0.000 1.033 527 Y CB 1.490 40.139 38.460 0.316 0.000 1.259 527 Y HN 0.510 nan 8.280 nan 0.000 0.461 528 I N 2.170 123.084 120.570 0.573 0.000 2.603 528 I HA 0.501 4.713 4.170 0.069 0.000 0.300 528 I C -1.074 175.289 176.117 0.409 0.000 1.017 528 I CA -1.189 60.346 61.300 0.392 0.000 1.098 528 I CB 2.020 40.181 38.000 0.269 0.000 1.279 528 I HN 0.231 nan 8.210 nan 0.000 0.437 529 V N 6.622 126.726 119.914 0.318 0.000 2.284 529 V HA 0.324 4.486 4.120 0.069 0.000 0.274 529 V C 0.941 177.141 176.094 0.176 0.000 1.023 529 V CA -0.416 62.058 62.300 0.291 0.000 0.808 529 V CB 0.885 32.928 31.823 0.366 0.000 1.035 529 V HN 0.729 nan 8.190 nan 0.000 0.445 530 R N 2.108 122.684 120.500 0.127 0.000 2.062 530 R HA -0.007 4.374 4.340 0.069 0.000 0.231 530 R C 0.956 177.222 176.300 -0.056 0.000 1.136 530 R CA 1.661 57.779 56.100 0.030 0.000 0.948 530 R CB 0.050 30.357 30.300 0.013 0.000 0.845 530 R HN 0.810 nan 8.270 nan 0.000 0.430 531 C N -1.294 117.943 119.300 -0.106 0.000 2.822 531 C HA 0.710 5.211 4.460 0.069 0.000 0.341 531 C C -0.533 174.301 174.990 -0.260 0.000 1.301 531 C CA -1.034 57.799 59.018 -0.308 0.000 1.706 531 C CB 1.809 29.293 27.740 -0.427 0.000 2.178 531 C HN 0.663 nan 8.230 nan 0.000 0.481 532 H N -3.275 115.584 119.070 -0.351 0.000 3.043 532 H HA 0.404 5.001 4.556 0.069 0.000 0.317 532 H C -3.538 171.402 175.328 -0.647 0.000 1.321 532 H CA -1.299 54.449 56.048 -0.501 0.000 1.243 532 H CB 0.279 29.683 29.762 -0.596 0.000 1.924 532 H HN 0.367 nan 8.280 nan 0.000 0.527 533 P HA -0.003 nan 4.420 nan 0.000 0.264 533 P C 0.769 177.778 177.300 -0.484 0.000 1.183 533 P CA 1.041 63.676 63.100 -0.775 0.000 0.763 533 P CB 0.502 31.268 31.700 -1.557 0.000 0.807 534 A N 4.543 127.207 122.820 -0.260 0.000 2.070 534 A HA -0.118 4.243 4.320 0.069 0.000 0.220 534 A C 1.218 178.908 177.584 0.175 0.000 1.159 534 A CA 0.802 52.842 52.037 0.005 0.000 0.656 534 A CB -1.021 18.018 19.000 0.066 0.000 0.800 534 A HN 0.798 nan 8.150 nan 0.000 0.453 535 W N -2.479 119.014 121.300 0.322 0.000 3.447 535 W HA 0.427 5.128 4.660 0.069 0.000 0.348 535 W C -0.934 175.934 176.519 0.582 0.000 1.220 535 W CA -1.236 56.358 57.345 0.415 0.000 1.809 535 W CB -0.871 28.825 29.460 0.394 0.000 1.040 535 W HN 0.076 nan 8.180 nan 0.000 0.735 536 F N 3.414 123.408 119.950 0.072 0.000 2.427 536 F HA 0.327 4.895 4.527 0.070 0.000 0.352 536 F C -1.634 174.202 175.800 0.060 0.000 1.100 536 F CA -3.293 54.696 58.000 -0.019 0.000 1.191 536 F CB 0.115 38.937 39.000 -0.297 0.000 1.128 536 F HN -0.315 nan 8.300 nan 0.000 0.533 537 P HA -0.078 nan 4.420 nan 0.000 0.250 537 P C -0.495 176.825 177.300 0.033 0.000 1.161 537 P CA 0.206 63.315 63.100 0.016 0.000 0.863 537 P CB 0.035 31.634 31.700 -0.168 0.000 0.827 538 K N 2.393 122.848 120.400 0.091 0.000 2.455 538 K HA 0.228 4.589 4.320 0.069 0.000 0.269 538 K C 1.857 178.486 176.600 0.048 0.000 0.972 538 K CA 1.588 57.925 56.287 0.083 0.000 0.938 538 K CB -0.564 31.992 32.500 0.095 0.000 0.931 538 K HN 0.604 nan 8.250 nan 0.000 0.507 539 G N 0.891 109.722 108.800 0.051 0.000 2.779 539 G HA2 -0.370 3.631 3.960 0.069 0.000 0.230 539 G HA3 -0.370 3.631 3.960 0.069 0.000 0.230 539 G C 0.281 175.197 174.900 0.026 0.000 1.243 539 G CA 0.646 45.769 45.100 0.038 0.000 0.769 539 G HN 0.693 nan 8.290 nan 0.000 0.516 540 E N 1.072 121.276 120.200 0.007 0.000 2.499 540 E HA 0.400 4.792 4.350 0.069 0.000 0.207 540 E C 1.076 177.659 176.600 -0.029 0.000 1.034 540 E CA 0.298 56.693 56.400 -0.008 0.000 1.098 540 E CB 0.446 30.130 29.700 -0.025 0.000 1.148 540 E HN 0.541 nan 8.360 nan 0.000 0.447 541 E N 1.660 121.848 120.200 -0.019 0.000 2.077 541 E HA -0.167 4.224 4.350 0.069 0.000 0.193 541 E C 2.024 178.642 176.600 0.030 0.000 0.989 541 E CA 1.969 58.341 56.400 -0.048 0.000 0.800 541 E CB -0.091 29.481 29.700 -0.213 0.000 0.746 541 E HN 0.454 nan 8.360 nan 0.000 0.452 542 A N 0.878 123.740 122.820 0.070 0.000 1.854 542 A HA -0.231 4.130 4.320 0.069 0.000 0.214 542 A C 2.156 179.811 177.584 0.119 0.000 1.192 542 A CA 1.583 53.704 52.037 0.140 0.000 0.611 542 A CB -0.593 18.488 19.000 0.135 0.000 0.832 542 A HN 0.303 nan 8.150 nan 0.000 0.442 543 E N -0.522 119.717 120.200 0.066 0.000 2.114 543 E HA -0.262 4.129 4.350 0.069 0.000 0.199 543 E C 1.873 178.480 176.600 0.012 0.000 1.008 543 E CA 1.727 58.152 56.400 0.042 0.000 0.810 543 E CB -0.220 29.489 29.700 0.016 0.000 0.739 543 E HN 0.450 nan 8.360 nan 0.000 0.456 544 L N 0.884 122.090 121.223 -0.028 0.000 2.023 544 L HA -0.081 4.301 4.340 0.069 0.000 0.205 544 L C 2.282 179.122 176.870 -0.051 0.000 1.073 544 L CA 1.482 56.268 54.840 -0.089 0.000 0.745 544 L CB -0.435 41.491 42.059 -0.222 0.000 0.900 544 L HN 0.222 nan 8.230 nan 0.000 0.435 545 I N -0.298 120.284 120.570 0.020 0.000 2.248 545 I HA -0.342 3.870 4.170 0.069 0.000 0.248 545 I C 2.459 178.530 176.117 -0.077 0.000 1.107 545 I CA 1.740 63.059 61.300 0.032 0.000 1.373 545 I CB -0.272 37.798 38.000 0.117 0.000 1.055 545 I HN 0.444 nan 8.210 nan 0.000 0.418 546 E N 0.694 120.876 120.200 -0.030 0.000 2.107 546 E HA -0.246 4.145 4.350 0.069 0.000 0.191 546 E C 2.096 178.668 176.600 -0.047 0.000 0.982 546 E CA 0.973 57.342 56.400 -0.051 0.000 0.809 546 E CB 0.074 29.836 29.700 0.104 0.000 0.756 546 E HN 0.391 nan 8.360 nan 0.000 0.459 547 E N 0.110 120.291 120.200 -0.033 0.000 2.072 547 E HA -0.172 4.220 4.350 0.069 0.000 0.191 547 E C 1.983 178.548 176.600 -0.058 0.000 0.985 547 E CA 1.039 57.417 56.400 -0.036 0.000 0.801 547 E CB -0.012 29.666 29.700 -0.036 0.000 0.750 547 E HN 0.321 nan 8.360 nan 0.000 0.452 548 I N 0.796 121.321 120.570 -0.075 0.000 2.179 548 I HA -0.290 3.921 4.170 0.069 0.000 0.242 548 I C 2.373 178.426 176.117 -0.106 0.000 1.088 548 I CA 0.944 62.194 61.300 -0.083 0.000 1.357 548 I CB -0.239 37.717 38.000 -0.073 0.000 1.051 548 I HN 0.202 nan 8.210 nan 0.000 0.409 549 I N 0.215 120.702 120.570 -0.139 0.000 2.127 549 I HA -0.317 3.894 4.170 0.069 0.000 0.241 549 I C 2.759 178.791 176.117 -0.141 0.000 1.075 549 I CA 1.285 62.473 61.300 -0.186 0.000 1.334 549 I CB -0.469 37.367 38.000 -0.273 0.000 1.040 549 I HN 0.318 nan 8.210 nan 0.000 0.405 550 Q N 0.231 119.977 119.800 -0.090 0.000 2.045 550 Q HA -0.320 4.062 4.340 0.069 0.000 0.206 550 Q C 2.123 178.092 176.000 -0.052 0.000 0.991 550 Q CA 1.944 57.717 55.803 -0.049 0.000 0.851 550 Q CB -0.601 28.127 28.738 -0.016 0.000 0.911 550 Q HN 0.477 nan 8.270 nan 0.000 0.418 551 Q N 0.443 120.210 119.800 -0.056 0.000 2.112 551 Q HA -0.131 4.250 4.340 0.069 0.000 0.206 551 Q C 2.069 178.029 176.000 -0.066 0.000 0.987 551 Q CA 1.725 57.496 55.803 -0.053 0.000 0.858 551 Q CB -0.310 28.394 28.738 -0.055 0.000 0.905 551 Q HN 0.227 nan 8.270 nan 0.000 0.420 552 V N -0.027 119.834 119.914 -0.088 0.000 2.261 552 V HA -0.244 3.917 4.120 0.069 0.000 0.246 552 V C 2.119 178.182 176.094 -0.052 0.000 1.047 552 V CA 1.514 63.761 62.300 -0.088 0.000 1.015 552 V CB -0.655 31.116 31.823 -0.087 0.000 0.642 552 V HN 0.328 nan 8.190 nan 0.000 0.446 553 L N 0.207 121.386 121.223 -0.072 0.000 2.187 553 L HA -0.166 4.215 4.340 0.069 0.000 0.213 553 L C 1.981 178.835 176.870 -0.027 0.000 1.100 553 L CA 1.743 56.546 54.840 -0.060 0.000 0.765 553 L CB -1.220 40.792 42.059 -0.078 0.000 0.904 553 L HN 0.417 nan 8.230 nan 0.000 0.437 554 D N -1.684 118.701 120.400 -0.026 0.000 2.214 554 D HA -0.018 4.663 4.640 0.069 0.000 0.217 554 D C 2.158 178.451 176.300 -0.011 0.000 0.973 554 D CA 1.105 55.097 54.000 -0.013 0.000 0.880 554 D CB -0.210 40.582 40.800 -0.013 0.000 1.031 554 D HN 0.095 nan 8.370 nan 0.000 0.468 555 S N 0.225 115.913 115.700 -0.021 0.000 2.500 555 S HA -0.117 4.395 4.470 0.069 0.000 0.239 555 S C 1.067 175.663 174.600 -0.006 0.000 0.989 555 S CA 0.995 59.183 58.200 -0.020 0.000 0.951 555 S CB 0.131 63.307 63.200 -0.041 0.000 0.759 555 S HN 0.202 nan 8.310 nan 0.000 0.523 556 K N -0.121 120.282 120.400 0.006 0.000 10.660 556 K HA -0.267 4.095 4.320 0.069 0.000 0.523 556 K C 0.148 176.799 176.600 0.086 0.000 0.379 556 K CA 1.876 58.183 56.287 0.033 0.000 1.947 556 K CB -0.864 31.648 32.500 0.020 0.000 0.758 556 K HN 0.414 nan 8.250 nan 0.000 1.189 557 N N 0.560 119.295 118.700 0.058 0.000 2.569 557 N HA 0.470 5.251 4.740 0.069 0.000 0.254 557 N C -1.659 173.855 175.510 0.007 0.000 1.004 557 N CA -0.526 52.576 53.050 0.087 0.000 0.904 557 N CB 0.863 39.389 38.487 0.065 0.000 1.165 557 N HN 0.360 nan 8.380 nan 0.000 0.513 558 I N 1.947 122.460 120.570 -0.095 0.000 2.619 558 I HA 0.451 4.663 4.170 0.069 0.000 0.292 558 I C -0.965 175.013 176.117 -0.231 0.000 1.100 558 I CA -0.813 60.391 61.300 -0.160 0.000 1.043 558 I CB 1.498 39.395 38.000 -0.171 0.000 1.239 558 I HN 0.464 nan 8.210 nan 0.000 0.420 559 D N 6.508 126.834 120.400 -0.123 0.000 2.411 559 D HA 0.164 4.846 4.640 0.069 0.000 0.251 559 D C 1.204 177.441 176.300 -0.104 0.000 1.201 559 D CA -0.331 53.612 54.000 -0.094 0.000 0.996 559 D CB 1.348 42.123 40.800 -0.043 0.000 1.101 559 D HN 0.625 nan 8.370 nan 0.000 0.504 560 I N -0.438 120.091 120.570 -0.069 0.000 2.091 560 I HA -0.278 3.933 4.170 0.069 0.000 0.239 560 I C 2.545 178.635 176.117 -0.046 0.000 1.061 560 I CA 1.259 62.525 61.300 -0.057 0.000 1.317 560 I CB -0.278 37.704 38.000 -0.031 0.000 1.031 560 I HN 0.400 nan 8.210 nan 0.000 0.401 561 K N 0.904 121.285 120.400 -0.033 0.000 2.034 561 K HA -0.288 4.074 4.320 0.069 0.000 0.214 561 K C 2.125 178.713 176.600 -0.021 0.000 1.051 561 K CA 1.864 58.138 56.287 -0.021 0.000 0.931 561 K CB -0.300 32.191 32.500 -0.015 0.000 0.715 561 K HN 0.047 nan 8.250 nan 0.000 0.446 562 K N 1.038 121.419 120.400 -0.032 0.000 2.026 562 K HA -0.121 4.240 4.320 0.069 0.000 0.208 562 K C 2.115 178.693 176.600 -0.037 0.000 1.048 562 K CA 0.980 57.248 56.287 -0.031 0.000 0.929 562 K CB -0.641 31.834 32.500 -0.042 0.000 0.713 562 K HN 0.054 nan 8.250 nan 0.000 0.439 563 L N 1.119 122.304 121.223 -0.062 0.000 2.017 563 L HA -0.112 4.269 4.340 0.069 0.000 0.208 563 L C 2.090 178.938 176.870 -0.037 0.000 1.073 563 L CA 1.677 56.476 54.840 -0.068 0.000 0.745 563 L CB -0.562 41.431 42.059 -0.110 0.000 0.894 563 L HN 0.143 nan 8.230 nan 0.000 0.432 564 R N -0.235 120.248 120.500 -0.028 0.000 2.113 564 R HA -0.256 4.125 4.340 0.069 0.000 0.244 564 R C 2.187 178.489 176.300 0.003 0.000 1.142 564 R CA 2.019 58.113 56.100 -0.010 0.000 0.953 564 R CB -0.750 29.543 30.300 -0.013 0.000 0.860 564 R HN 0.632 nan 8.270 nan 0.000 0.438 565 E N 0.728 120.940 120.200 0.020 0.000 2.017 565 E HA -0.184 4.207 4.350 0.069 0.000 0.193 565 E C 1.723 178.372 176.600 0.083 0.000 0.997 565 E CA 0.992 57.438 56.400 0.077 0.000 0.804 565 E CB 0.101 29.850 29.700 0.082 0.000 0.757 565 E HN 0.217 nan 8.360 nan 0.000 0.448 566 E N 0.331 120.551 120.200 0.033 0.000 2.147 566 E HA -0.243 4.148 4.350 0.069 0.000 0.199 566 E C 1.942 178.549 176.600 0.012 0.000 1.005 566 E CA 1.164 57.575 56.400 0.018 0.000 0.810 566 E CB -0.300 29.393 29.700 -0.011 0.000 0.736 566 E HN 0.404 nan 8.360 nan 0.000 0.460 567 A N 1.471 124.289 122.820 -0.003 0.000 1.873 567 A HA -0.031 4.330 4.320 0.069 0.000 0.215 567 A C 2.476 180.041 177.584 -0.032 0.000 1.186 567 A CA 1.936 53.955 52.037 -0.029 0.000 0.616 567 A CB -0.615 18.377 19.000 -0.014 0.000 0.823 567 A HN 0.278 nan 8.150 nan 0.000 0.442 568 A N 0.114 122.937 122.820 0.005 0.000 1.883 568 A HA -0.158 4.204 4.320 0.069 0.000 0.217 568 A C 2.134 179.779 177.584 0.102 0.000 1.186 568 A CA 1.685 53.721 52.037 -0.001 0.000 0.624 568 A CB -0.690 18.193 19.000 -0.194 0.000 0.822 568 A HN 0.513 nan 8.150 nan 0.000 0.444 569 I N -1.203 119.480 120.570 0.188 0.000 2.179 569 I HA -0.318 3.893 4.170 0.069 0.000 0.242 569 I C 2.688 178.860 176.117 0.091 0.000 1.088 569 I CA 1.843 63.255 61.300 0.187 0.000 1.357 569 I CB -0.312 37.735 38.000 0.079 0.000 1.051 569 I HN 0.334 nan 8.210 nan 0.000 0.409 570 M N -0.492 119.117 119.600 0.015 0.000 2.213 570 M HA -0.197 4.324 4.480 0.069 0.000 0.263 570 M C 2.204 178.427 176.300 -0.128 0.000 1.062 570 M CA 1.773 57.050 55.300 -0.039 0.000 1.105 570 M CB -0.179 32.379 32.600 -0.069 0.000 1.385 570 M HN 0.209 nan 8.290 nan 0.000 0.417 571 M N -1.086 118.373 119.600 -0.236 0.000 2.447 571 M HA -0.052 4.470 4.480 0.069 0.000 0.264 571 M C 2.123 178.205 176.300 -0.363 0.000 1.095 571 M CA 1.184 56.164 55.300 -0.533 0.000 1.125 571 M CB -0.322 31.635 32.600 -1.070 0.000 1.389 571 M HN 0.314 nan 8.290 nan 0.000 0.459 572 S N -0.648 115.035 115.700 -0.028 0.000 2.446 572 S HA -0.037 4.474 4.470 0.069 0.000 0.225 572 S C 1.602 176.258 174.600 0.094 0.000 1.016 572 S CA 0.314 58.616 58.200 0.170 0.000 0.943 572 S CB -0.590 62.772 63.200 0.271 0.000 0.786 572 S HN 0.536 nan 8.310 nan 0.000 0.508 573 C N 1.213 120.554 119.300 0.068 0.000 2.754 573 C HA 0.490 4.991 4.460 0.069 0.000 0.276 573 C C 1.044 176.055 174.990 0.036 0.000 1.264 573 C CA -0.763 58.301 59.018 0.077 0.000 1.700 573 C CB -1.503 26.308 27.740 0.119 0.000 1.885 573 C HN 0.484 nan 8.230 nan 0.000 0.607 582 H N 4.826 123.909 119.070 0.021 0.000 2.723 582 H HA 0.298 4.897 4.556 0.073 0.000 0.294 582 H C 0.207 175.548 175.328 0.022 0.000 1.079 582 H CA -0.440 55.624 56.048 0.027 0.000 1.411 582 H CB 1.228 31.012 29.762 0.036 0.000 1.439 582 H HN 0.204 nan 8.280 nan 0.000 0.474 583 L N 4.036 125.321 121.223 0.104 0.000 2.397 583 L HA 0.241 4.623 4.340 0.069 0.000 0.271 583 L C 0.866 177.773 176.870 0.062 0.000 1.148 583 L CA -0.223 54.654 54.840 0.063 0.000 0.825 583 L CB 0.527 42.605 42.059 0.031 0.000 1.117 583 L HN 0.499 nan 8.230 nan 0.000 0.456 584 R N 1.387 121.917 120.500 0.050 0.000 2.577 584 R HA 0.129 4.510 4.340 0.069 0.000 0.269 584 R C 0.806 177.126 176.300 0.034 0.000 1.084 584 R CA -0.729 55.397 56.100 0.044 0.000 1.163 584 R CB 0.408 30.731 30.300 0.038 0.000 1.100 584 R HN 0.464 nan 8.270 nan 0.000 0.547 585 N N 1.445 120.166 118.700 0.035 0.000 2.272 585 N HA -0.184 4.598 4.740 0.069 0.000 0.185 585 N C 0.946 176.473 175.510 0.028 0.000 1.014 585 N CA 1.555 54.625 53.050 0.034 0.000 0.870 585 N CB -0.220 38.290 38.487 0.039 0.000 0.975 585 N HN 0.597 nan 8.380 nan 0.000 0.433 586 D N 0.572 120.986 120.400 0.024 0.000 2.097 586 D HA -0.168 4.513 4.640 0.069 0.000 0.195 586 D C 1.332 177.638 176.300 0.010 0.000 0.989 586 D CA 1.241 55.252 54.000 0.018 0.000 0.827 586 D CB -0.721 40.089 40.800 0.016 0.000 0.966 586 D HN 0.357 nan 8.370 nan 0.000 0.456 587 E N 0.369 120.576 120.200 0.011 0.000 2.072 587 E HA -0.061 4.330 4.350 0.069 0.000 0.191 587 E C 2.517 179.115 176.600 -0.003 0.000 0.985 587 E CA 0.620 57.022 56.400 0.003 0.000 0.801 587 E CB -0.135 29.571 29.700 0.010 0.000 0.750 587 E HN 0.340 nan 8.360 nan 0.000 0.452 588 I N 1.263 121.836 120.570 0.004 0.000 2.208 588 I HA -0.306 3.905 4.170 0.069 0.000 0.245 588 I C 2.501 178.609 176.117 -0.015 0.000 1.097 588 I CA 1.060 62.359 61.300 -0.002 0.000 1.363 588 I CB -0.268 37.740 38.000 0.012 0.000 1.051 588 I HN 0.027 nan 8.210 nan 0.000 0.413 589 K N 1.771 122.168 120.400 -0.006 0.000 2.009 589 K HA -0.146 4.216 4.320 0.069 0.000 0.210 589 K C 2.093 178.671 176.600 -0.037 0.000 1.049 589 K CA 2.046 58.323 56.287 -0.015 0.000 0.929 589 K CB -0.702 31.804 32.500 0.009 0.000 0.714 589 K HN 0.256 nan 8.250 nan 0.000 0.440 590 A N 0.982 123.785 122.820 -0.028 0.000 1.948 590 A HA -0.176 4.186 4.320 0.069 0.000 0.220 590 A C 2.355 179.908 177.584 -0.052 0.000 1.177 590 A CA 1.884 53.899 52.037 -0.037 0.000 0.636 590 A CB -0.834 18.149 19.000 -0.029 0.000 0.815 590 A HN 0.453 nan 8.150 nan 0.000 0.449 591 L N -0.541 120.652 121.223 -0.050 0.000 2.046 591 L HA -0.151 4.230 4.340 0.069 0.000 0.208 591 L C 2.402 179.222 176.870 -0.084 0.000 1.077 591 L CA 1.472 56.276 54.840 -0.061 0.000 0.747 591 L CB -0.243 41.787 42.059 -0.048 0.000 0.896 591 L HN 0.448 nan 8.230 nan 0.000 0.432 592 L N -0.407 120.760 121.223 -0.095 0.000 2.017 592 L HA -0.240 4.141 4.340 0.069 0.000 0.208 592 L C 2.308 179.085 176.870 -0.155 0.000 1.073 592 L CA 1.355 56.110 54.840 -0.141 0.000 0.745 592 L CB -0.974 40.990 42.059 -0.157 0.000 0.894 592 L HN 0.293 nan 8.230 nan 0.000 0.432 593 D N 0.137 120.461 120.400 -0.126 0.000 2.123 593 D HA -0.186 4.495 4.640 0.069 0.000 0.196 593 D C 1.814 178.053 176.300 -0.101 0.000 0.992 593 D CA 1.354 55.284 54.000 -0.116 0.000 0.833 593 D CB -0.299 40.450 40.800 -0.086 0.000 0.954 593 D HN 0.339 nan 8.370 nan 0.000 0.455 594 D N 0.177 120.524 120.400 -0.088 0.000 2.117 594 D HA -0.099 4.582 4.640 0.069 0.000 0.198 594 D C 2.208 178.458 176.300 -0.085 0.000 0.982 594 D CA 0.201 54.155 54.000 -0.076 0.000 0.828 594 D CB -0.336 40.422 40.800 -0.069 0.000 0.967 594 D HN 0.117 nan 8.370 nan 0.000 0.464 595 L N 1.244 122.404 121.223 -0.105 0.000 2.083 595 L HA -0.118 4.264 4.340 0.069 0.000 0.209 595 L C 2.198 178.980 176.870 -0.146 0.000 1.083 595 L CA 1.549 56.315 54.840 -0.124 0.000 0.752 595 L CB -0.212 41.755 42.059 -0.154 0.000 0.899 595 L HN -0.138 nan 8.230 nan 0.000 0.433 596 R N -1.139 119.265 120.500 -0.160 0.000 2.105 596 R HA -0.094 4.287 4.340 0.069 0.000 0.239 596 R C 2.004 178.240 176.300 -0.106 0.000 1.135 596 R CA 1.512 57.516 56.100 -0.160 0.000 0.967 596 R CB -0.349 29.852 30.300 -0.166 0.000 0.861 596 R HN 0.400 nan 8.270 nan 0.000 0.442 597 S N 0.116 115.764 115.700 -0.086 0.000 2.561 597 S HA -0.038 4.473 4.470 0.069 0.000 0.225 597 S C 0.935 175.508 174.600 -0.045 0.000 0.977 597 S CA 0.654 58.818 58.200 -0.060 0.000 0.926 597 S CB 0.018 63.185 63.200 -0.055 0.000 0.769 597 S HN 0.480 nan 8.310 nan 0.000 0.533 598 T N 0.229 114.756 114.554 -0.045 0.000 2.788 598 T HA 0.292 4.683 4.350 0.069 0.000 0.280 598 T C 1.535 176.231 174.700 -0.006 0.000 0.984 598 T CA -0.036 62.053 62.100 -0.018 0.000 0.972 598 T CB 1.085 69.947 68.868 -0.010 0.000 1.039 598 T HN 0.131 nan 8.240 nan 0.000 0.530 599 S N -0.604 115.107 115.700 0.019 0.000 2.406 599 S HA -0.021 4.491 4.470 0.069 0.000 0.228 599 S C 0.543 175.168 174.600 0.041 0.000 1.020 599 S CA 0.924 59.141 58.200 0.028 0.000 0.965 599 S CB -0.372 62.852 63.200 0.041 0.000 0.798 599 S HN 0.847 nan 8.310 nan 0.000 0.488 600 D N 1.184 121.608 120.400 0.041 0.000 2.429 600 D HA 0.428 5.109 4.640 0.069 0.000 0.255 600 D C -2.567 173.756 176.300 0.038 0.000 1.257 600 D CA -2.179 51.863 54.000 0.071 0.000 0.890 600 D CB 1.555 42.394 40.800 0.065 0.000 1.267 600 D HN 0.001 nan 8.370 nan 0.000 0.521 601 P HA 0.022 nan 4.420 nan 0.000 0.228 601 P C 0.835 177.953 177.300 -0.305 0.000 1.151 601 P CA 0.664 63.624 63.100 -0.233 0.000 0.770 601 P CB 0.010 31.452 31.700 -0.429 0.000 0.786 602 F N -1.586 118.361 119.950 -0.005 0.000 2.714 602 F HA 0.144 4.709 4.527 0.063 0.000 0.294 602 F C 0.726 176.533 175.800 0.013 0.000 1.120 602 F CA 0.654 58.660 58.000 0.010 0.000 1.398 602 F CB -0.037 38.972 39.000 0.015 0.000 1.120 602 F HN -0.287 nan 8.300 nan 0.000 0.589 603 T N 0.211 114.854 114.554 0.147 0.000 2.916 603 T HA 0.360 4.751 4.350 0.069 0.000 0.298 603 T C -0.638 174.081 174.700 0.031 0.000 1.031 603 T CA -1.079 61.074 62.100 0.089 0.000 0.993 603 T CB 1.458 70.371 68.868 0.076 0.000 1.045 603 T HN 0.136 nan 8.240 nan 0.000 0.454 604 C N 2.314 121.633 119.300 0.032 0.000 2.480 604 C HA 0.542 5.044 4.460 0.069 0.000 0.358 604 C C -1.281 173.658 174.990 -0.085 0.000 1.309 604 C CA -1.753 57.268 59.018 0.006 0.000 2.465 604 C CB 0.307 28.102 27.740 0.091 0.000 2.379 604 C HN 0.587 nan 8.230 nan 0.000 0.642 605 P HA -0.046 nan 4.420 nan 0.000 0.228 605 P C 0.496 177.521 177.300 -0.457 0.000 1.151 605 P CA 1.591 64.377 63.100 -0.523 0.000 0.770 605 P CB -0.284 30.897 31.700 -0.865 0.000 0.786 606 H N -2.776 116.234 119.070 -0.099 0.000 2.551 606 H HA 0.356 4.953 4.556 0.068 0.000 0.271 606 H C 1.607 176.915 175.328 -0.033 0.000 0.984 606 H CA 0.761 56.777 56.048 -0.052 0.000 1.164 606 H CB -0.049 29.703 29.762 -0.018 0.000 1.437 606 H HN 0.093 nan 8.280 nan 0.000 0.550 607 G N 0.544 109.372 108.800 0.047 0.000 2.176 607 G HA2 -0.278 3.724 3.960 0.069 0.000 0.232 607 G HA3 -0.278 3.724 3.960 0.069 0.000 0.232 607 G C 0.353 175.285 174.900 0.054 0.000 0.986 607 G CA -0.385 44.736 45.100 0.034 0.000 0.643 607 G HN 0.316 nan 8.290 nan 0.000 0.522 608 R N 1.080 121.627 120.500 0.078 0.000 2.490 608 R HA 0.482 4.863 4.340 0.069 0.000 0.278 608 R C -2.423 173.926 176.300 0.081 0.000 1.069 608 R CA -1.665 54.480 56.100 0.075 0.000 1.080 608 R CB 0.613 30.960 30.300 0.078 0.000 1.030 608 R HN 0.082 nan 8.270 nan 0.000 0.491 609 P HA 0.019 nan 4.420 nan 0.000 0.268 609 P C -0.041 177.322 177.300 0.105 0.000 1.204 609 P CA 0.369 63.530 63.100 0.102 0.000 0.768 609 P CB 0.555 32.312 31.700 0.094 0.000 0.842 610 I N 2.176 122.809 120.570 0.104 0.000 3.081 610 I HA 0.133 4.344 4.170 0.069 0.000 0.274 610 I C 0.824 176.985 176.117 0.073 0.000 1.178 610 I CA 0.697 62.040 61.300 0.072 0.000 1.460 610 I CB 0.206 38.215 38.000 0.015 0.000 1.137 610 I HN 0.222 nan 8.210 nan 0.000 0.443 611 I N 2.210 122.842 120.570 0.103 0.000 2.498 611 I HA 0.320 4.531 4.170 0.069 0.000 0.290 611 I C -0.945 175.284 176.117 0.188 0.000 1.032 611 I CA -0.646 60.727 61.300 0.121 0.000 1.073 611 I CB 2.754 40.768 38.000 0.023 0.000 1.251 611 I HN -0.142 nan 8.210 nan 0.000 0.426 612 I N 5.310 125.943 120.570 0.105 0.000 2.362 612 I HA 0.277 4.488 4.170 0.069 0.000 0.289 612 I C -0.479 175.607 176.117 -0.050 0.000 0.994 612 I CA -0.473 60.829 61.300 0.004 0.000 1.158 612 I CB 1.066 38.995 38.000 -0.118 0.000 1.315 612 I HN 0.555 nan 8.210 nan 0.000 0.451 613 H N 6.244 125.220 119.070 -0.157 0.000 2.481 613 H HA 0.453 5.054 4.556 0.075 0.000 0.333 613 H C -0.989 174.148 175.328 -0.319 0.000 1.066 613 H CA -0.311 55.576 56.048 -0.268 0.000 1.209 613 H CB 0.755 30.472 29.762 -0.076 0.000 1.445 613 H HN 0.356 nan 8.280 nan 0.000 0.488 614 H N 3.369 122.096 119.070 -0.571 0.000 2.623 614 H HA 0.213 4.795 4.556 0.044 0.000 0.299 614 H C 0.159 175.052 175.328 -0.726 0.000 1.052 614 H CA -0.415 55.325 56.048 -0.513 0.000 1.231 614 H CB 0.736 30.353 29.762 -0.242 0.000 1.389 614 H HN 0.741 nan 8.280 nan 0.000 0.469 615 S N 1.404 116.755 115.700 -0.580 0.000 2.584 615 S HA -0.044 4.467 4.470 0.069 0.000 0.270 615 S C 1.747 176.315 174.600 -0.054 0.000 1.346 615 S CA 0.076 58.107 58.200 -0.281 0.000 1.018 615 S CB 1.100 64.278 63.200 -0.036 0.000 0.899 615 S HN 0.712 nan 8.310 nan 0.000 0.542 616 T N -0.838 113.740 114.554 0.040 0.000 2.759 616 T HA -0.246 4.145 4.350 0.069 0.000 0.269 616 T C 1.493 176.240 174.700 0.080 0.000 1.042 616 T CA 1.571 63.709 62.100 0.064 0.000 1.140 616 T CB -0.949 67.973 68.868 0.090 0.000 0.864 616 T HN 0.762 nan 8.240 nan 0.000 0.455 617 Y N 1.941 122.240 120.300 -0.001 0.000 2.200 617 Y HA 0.065 4.659 4.550 0.074 0.000 0.290 617 Y C 2.368 178.259 175.900 -0.015 0.000 1.137 617 Y CA 1.637 59.737 58.100 -0.000 0.000 1.163 617 Y CB -0.268 38.194 38.460 0.004 0.000 0.988 617 Y HN 0.318 nan 8.280 nan 0.000 0.518 618 E N -0.320 119.874 120.200 -0.010 0.000 2.150 618 E HA -0.207 4.185 4.350 0.069 0.000 0.193 618 E C 2.169 178.665 176.600 -0.174 0.000 0.985 618 E CA 1.495 57.829 56.400 -0.110 0.000 0.814 618 E CB -0.159 29.520 29.700 -0.034 0.000 0.752 618 E HN 0.545 nan 8.360 nan 0.000 0.466 619 M N 0.239 119.774 119.600 -0.108 0.000 2.156 619 M HA -0.142 4.380 4.480 0.069 0.000 0.264 619 M C 1.941 178.261 176.300 0.034 0.000 1.067 619 M CA 1.319 56.588 55.300 -0.051 0.000 1.131 619 M CB -0.078 32.550 32.600 0.047 0.000 1.368 619 M HN 0.070 nan 8.290 nan 0.000 0.416 620 E N 0.134 120.312 120.200 -0.037 0.000 2.153 620 E HA -0.207 4.184 4.350 0.069 0.000 0.194 620 E C 1.957 178.481 176.600 -0.127 0.000 0.988 620 E CA 1.017 57.391 56.400 -0.044 0.000 0.811 620 E CB -0.021 29.623 29.700 -0.094 0.000 0.746 620 E HN 0.390 nan 8.360 nan 0.000 0.466 621 K N 0.500 120.730 120.400 -0.283 0.000 2.025 621 K HA -0.089 4.272 4.320 0.069 0.000 0.207 621 K C 2.156 178.635 176.600 -0.203 0.000 1.049 621 K CA 1.125 57.242 56.287 -0.283 0.000 0.933 621 K CB 0.036 32.319 32.500 -0.361 0.000 0.714 621 K HN 0.065 nan 8.250 nan 0.000 0.438 622 M N -0.544 118.906 119.600 -0.250 0.000 2.149 622 M HA -0.160 4.362 4.480 0.069 0.000 0.261 622 M C 1.227 177.272 176.300 -0.426 0.000 1.064 622 M CA 1.588 56.663 55.300 -0.374 0.000 1.102 622 M CB -0.144 32.130 32.600 -0.542 0.000 1.369 622 M HN 0.062 nan 8.290 nan 0.000 0.408 623 F N 0.594 120.467 119.950 -0.129 0.000 2.765 623 F HA 0.185 4.698 4.527 -0.024 0.000 0.302 623 F C 0.643 176.390 175.800 -0.089 0.000 1.111 623 F CA -0.078 57.862 58.000 -0.099 0.000 1.359 623 F CB -0.409 38.538 39.000 -0.089 0.000 1.097 623 F HN -0.001 nan 8.300 nan 0.000 0.577 624 K N 0.000 120.408 120.400 0.014 0.000 2.780 624 K HA 0.000 4.361 4.320 0.069 0.000 0.191 624 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 624 K CB 0.000 32.489 32.500 -0.017 0.000 1.064 624 K HN 0.000 nan 8.250 nan 0.000 0.543