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 3oln_1_A DATA FIRST_RESID 441 DATA SEQUENCE IVPSNHYGPI PGIPVGSTWR FRVQVSEAGV HRPHVGGIHG RSNDGAYSLV DATA SEQUENCE LAGGFADEVD RGDEFTYTGS GGXXXXXXXX XXXPSADQTL TNMNRALALN DATA SEQUENCE CDAPLDDKIG AESRNWRAGK PVRVIRSFKG RKISKYAPEE GNRYDGIYKV DATA SEQUENCE VKYWPEISSS HGFLVWRYLL RRDDVEPAPW TSEGIERSRR LC 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 441 I HA 0.000 nan 4.170 nan 0.000 0.288 441 I C 0.000 176.045 176.117 -0.119 0.000 1.063 441 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 441 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 442 V N 0.661 120.475 119.914 -0.167 0.000 2.769 442 V HA 0.800 4.855 4.120 -0.109 0.000 0.312 442 V C -2.498 173.519 176.094 -0.129 0.000 1.061 442 V CA -1.393 60.779 62.300 -0.213 0.000 0.931 442 V CB 1.065 32.566 31.823 -0.537 0.000 1.010 442 V HN 0.124 nan 8.190 nan 0.000 0.433 443 P HA 0.311 nan 4.420 nan 0.000 0.273 443 P C 0.868 178.109 177.300 -0.098 0.000 1.250 443 P CA -0.213 62.844 63.100 -0.072 0.000 0.793 443 P CB 1.011 32.679 31.700 -0.054 0.000 1.011 444 S N -0.237 115.401 115.700 -0.104 0.000 2.400 444 S HA -0.165 4.240 4.470 -0.109 0.000 0.232 444 S C 1.591 176.005 174.600 -0.310 0.000 1.025 444 S CA 1.545 59.683 58.200 -0.104 0.000 0.993 444 S CB -0.821 62.355 63.200 -0.040 0.000 0.808 444 S HN 0.616 nan 8.310 nan 0.000 0.478 445 N N 0.111 118.579 118.700 -0.387 0.000 2.461 445 N HA -0.040 4.635 4.740 -0.109 0.000 0.188 445 N C 0.267 175.290 175.510 -0.812 0.000 1.134 445 N CA -0.116 52.513 53.050 -0.702 0.000 0.878 445 N CB 0.080 38.388 38.487 -0.299 0.000 0.972 445 N HN 0.386 nan 8.380 nan 0.000 0.456 446 H N -0.231 118.485 119.070 -0.590 0.000 2.803 446 H HA 0.036 4.526 4.556 -0.110 0.000 0.330 446 H C -0.951 174.206 175.328 -0.285 0.000 1.057 446 H CA 0.212 56.072 56.048 -0.313 0.000 1.458 446 H CB 0.172 29.840 29.762 -0.157 0.000 1.470 446 H HN 0.028 nan 8.280 nan 0.000 0.560 447 Y N 3.707 123.688 120.300 -0.531 0.000 2.334 447 Y HA 0.437 4.921 4.550 -0.110 0.000 0.328 447 Y C 1.151 176.771 175.900 -0.467 0.000 1.130 447 Y CA 0.648 58.583 58.100 -0.277 0.000 1.163 447 Y CB 1.620 40.015 38.460 -0.109 0.000 1.207 447 Y HN 1.119 nan 8.280 nan 0.000 0.471 448 G N 2.765 111.629 108.800 0.107 0.000 2.660 448 G HA2 -0.147 3.747 3.960 -0.109 0.000 0.247 448 G HA3 -0.147 3.747 3.960 -0.109 0.000 0.247 448 G C -3.097 171.963 174.900 0.267 0.000 1.328 448 G CA -1.545 43.648 45.100 0.155 0.000 0.884 448 G HN 0.465 nan 8.290 nan 0.000 0.531 449 P HA 0.346 nan 4.420 nan 0.000 0.266 449 P C 0.358 177.797 177.300 0.232 0.000 1.195 449 P CA -0.277 62.979 63.100 0.260 0.000 0.768 449 P CB 0.335 32.180 31.700 0.241 0.000 0.838 450 I N 4.420 125.026 120.570 0.061 0.000 2.452 450 I HA 0.151 4.256 4.170 -0.109 0.000 0.287 450 I C -1.964 174.146 176.117 -0.011 0.000 1.079 450 I CA -2.705 58.570 61.300 -0.041 0.000 1.387 450 I CB -0.237 37.700 38.000 -0.105 0.000 1.404 450 I HN 0.154 nan 8.210 nan 0.000 0.522 451 P HA 0.138 nan 4.420 nan 0.000 0.265 451 P C 0.904 178.211 177.300 0.011 0.000 1.193 451 P CA 0.510 63.613 63.100 0.005 0.000 0.765 451 P CB 0.574 32.264 31.700 -0.017 0.000 0.823 452 G N 2.355 111.174 108.800 0.032 0.000 2.162 452 G HA2 -0.255 3.639 3.960 -0.109 0.000 0.260 452 G HA3 -0.255 3.639 3.960 -0.109 0.000 0.260 452 G C 0.069 175.002 174.900 0.056 0.000 0.976 452 G CA -0.196 44.927 45.100 0.037 0.000 0.655 452 G HN 0.522 nan 8.290 nan 0.000 0.533 453 I N 2.636 123.247 120.570 0.069 0.000 2.464 453 I HA 0.300 4.404 4.170 -0.109 0.000 0.277 453 I C -1.917 174.291 176.117 0.153 0.000 1.040 453 I CA -2.133 59.231 61.300 0.107 0.000 1.153 453 I CB 1.885 39.957 38.000 0.121 0.000 1.274 453 I HN -0.070 nan 8.210 nan 0.000 0.469 454 P HA 0.197 nan 4.420 nan 0.000 0.278 454 P C -0.137 177.362 177.300 0.332 0.000 1.266 454 P CA -0.348 62.874 63.100 0.204 0.000 0.807 454 P CB 1.165 32.926 31.700 0.101 0.000 1.094 455 V N 0.771 120.849 119.914 0.274 0.000 2.617 455 V HA 0.264 4.318 4.120 -0.109 0.000 0.304 455 V C 1.750 177.886 176.094 0.071 0.000 1.040 455 V CA 2.049 64.420 62.300 0.119 0.000 1.149 455 V CB -0.502 31.283 31.823 -0.064 0.000 0.914 455 V HN 1.110 nan 8.190 nan 0.000 0.487 456 G N 3.628 112.469 108.800 0.068 0.000 2.195 456 G HA2 -0.223 3.671 3.960 -0.109 0.000 0.224 456 G HA3 -0.223 3.671 3.960 -0.109 0.000 0.224 456 G C 0.367 175.247 174.900 -0.032 0.000 0.990 456 G CA 0.043 45.155 45.100 0.020 0.000 0.639 456 G HN 0.751 nan 8.290 nan 0.000 0.514 457 S N 1.510 117.187 115.700 -0.038 0.000 2.552 457 S HA 0.505 4.909 4.470 -0.109 0.000 0.289 457 S C 0.616 174.847 174.600 -0.615 0.000 1.304 457 S CA 0.913 58.899 58.200 -0.357 0.000 1.063 457 S CB 1.073 64.050 63.200 -0.372 0.000 0.848 457 S HN 1.322 nan 8.310 nan 0.000 0.499 458 T N 0.661 114.729 114.554 -0.811 0.000 2.893 458 T HA 0.678 4.962 4.350 -0.109 0.000 0.291 458 T C -1.225 173.040 174.700 -0.726 0.000 1.028 458 T CA -0.889 60.889 62.100 -0.537 0.000 0.995 458 T CB 1.091 69.831 68.868 -0.214 0.000 1.051 458 T HN 0.648 nan 8.240 nan 0.000 0.470 459 W N 1.460 122.776 121.300 0.028 0.000 2.998 459 W HA 0.435 5.028 4.660 -0.112 0.000 0.335 459 W C 1.140 177.614 176.519 -0.075 0.000 1.110 459 W CA -1.077 56.269 57.345 0.001 0.000 1.230 459 W CB 2.591 32.082 29.460 0.051 0.000 1.405 459 W HN 0.796 nan 8.180 nan 0.000 0.493 460 R N 0.823 121.312 120.500 -0.019 0.000 2.096 460 R HA -0.065 4.209 4.340 -0.109 0.000 0.235 460 R C -0.121 175.893 176.300 -0.476 0.000 1.127 460 R CA 1.418 57.269 56.100 -0.415 0.000 0.968 460 R CB 0.053 29.886 30.300 -0.778 0.000 0.861 460 R HN 0.220 nan 8.270 nan 0.000 0.440 461 F N -1.054 118.992 119.950 0.161 0.000 2.546 461 F HA 0.424 4.887 4.527 -0.106 0.000 0.320 461 F C 1.054 176.936 175.800 0.136 0.000 1.076 461 F CA -1.140 56.938 58.000 0.131 0.000 0.928 461 F CB 1.250 40.302 39.000 0.086 0.000 1.189 461 F HN -0.321 nan 8.300 nan 0.000 0.465 462 R N 0.747 121.448 120.500 0.335 0.000 2.120 462 R HA -0.087 4.187 4.340 -0.109 0.000 0.234 462 R C 2.055 178.447 176.300 0.152 0.000 1.123 462 R CA 1.623 57.855 56.100 0.220 0.000 0.975 462 R CB -0.787 29.651 30.300 0.228 0.000 0.866 462 R HN 0.665 nan 8.270 nan 0.000 0.446 463 V N -0.977 119.025 119.914 0.148 0.000 2.469 463 V HA -0.250 3.804 4.120 -0.109 0.000 0.251 463 V C 2.036 178.123 176.094 -0.012 0.000 1.064 463 V CA 1.562 63.869 62.300 0.012 0.000 1.066 463 V CB -0.701 31.074 31.823 -0.080 0.000 0.667 463 V HN 0.205 nan 8.190 nan 0.000 0.461 464 Q N 0.316 120.156 119.800 0.066 0.000 2.083 464 Q HA -0.043 4.231 4.340 -0.109 0.000 0.198 464 Q C 2.463 178.258 176.000 -0.343 0.000 0.969 464 Q CA 1.792 57.605 55.803 0.017 0.000 0.838 464 Q CB -0.338 28.560 28.738 0.267 0.000 0.900 464 Q HN 0.619 nan 8.270 nan 0.000 0.436 465 V N 0.614 120.255 119.914 -0.454 0.000 2.324 465 V HA -0.308 3.747 4.120 -0.109 0.000 0.250 465 V C 2.334 178.138 176.094 -0.483 0.000 1.060 465 V CA 2.037 63.856 62.300 -0.802 0.000 1.042 465 V CB -0.789 30.810 31.823 -0.374 0.000 0.650 465 V HN 0.375 nan 8.190 nan 0.000 0.450 466 S N -0.539 115.020 115.700 -0.236 0.000 2.368 466 S HA -0.212 4.192 4.470 -0.109 0.000 0.225 466 S C 1.993 176.478 174.600 -0.191 0.000 1.030 466 S CA 1.591 59.684 58.200 -0.179 0.000 0.999 466 S CB -0.293 62.854 63.200 -0.088 0.000 0.844 466 S HN 0.696 nan 8.310 nan 0.000 0.459 467 E N 1.274 121.371 120.200 -0.171 0.000 2.118 467 E HA -0.098 4.187 4.350 -0.109 0.000 0.195 467 E C 2.240 178.763 176.600 -0.128 0.000 0.992 467 E CA 1.197 57.523 56.400 -0.124 0.000 0.804 467 E CB -0.544 29.115 29.700 -0.069 0.000 0.741 467 E HN 0.651 nan 8.360 nan 0.000 0.458 468 A N 0.284 122.985 122.820 -0.198 0.000 2.209 468 A HA 0.194 4.448 4.320 -0.109 0.000 0.212 468 A C 1.901 179.385 177.584 -0.168 0.000 1.158 468 A CA 1.244 53.192 52.037 -0.148 0.000 0.742 468 A CB -0.368 18.526 19.000 -0.177 0.000 0.790 468 A HN 0.346 nan 8.150 nan 0.000 0.472 469 G N -1.982 106.697 108.800 -0.201 0.000 2.179 469 G HA2 -0.314 3.580 3.960 -0.109 0.000 0.260 469 G HA3 -0.314 3.580 3.960 -0.109 0.000 0.260 469 G C 1.018 175.822 174.900 -0.161 0.000 0.977 469 G CA 0.668 45.667 45.100 -0.169 0.000 0.641 469 G HN 0.668 nan 8.290 nan 0.000 0.533 470 V N -0.456 119.316 119.914 -0.236 0.000 2.307 470 V HA 0.082 4.136 4.120 -0.109 0.000 0.245 470 V C 1.129 177.204 176.094 -0.031 0.000 1.045 470 V CA 2.357 64.531 62.300 -0.210 0.000 1.024 470 V CB -0.159 31.423 31.823 -0.401 0.000 0.651 470 V HN 0.717 nan 8.190 nan 0.000 0.449 471 H N -0.862 118.102 119.070 -0.176 0.000 3.108 471 H HA 0.429 4.921 4.556 -0.107 0.000 0.301 471 H C 0.968 176.212 175.328 -0.140 0.000 1.139 471 H CA -0.522 55.476 56.048 -0.085 0.000 1.552 471 H CB 0.658 30.395 29.762 -0.041 0.000 1.663 471 H HN 0.002 nan 8.280 nan 0.000 0.517 472 R N 2.782 122.978 120.500 -0.506 0.000 2.115 472 R HA 0.036 4.310 4.340 -0.109 0.000 0.230 472 R C -1.513 174.526 176.300 -0.435 0.000 1.111 472 R CA 0.173 55.995 56.100 -0.463 0.000 0.976 472 R CB -0.895 29.101 30.300 -0.506 0.000 0.870 472 R HN 0.422 nan 8.270 nan 0.000 0.445 473 P HA -0.006 nan 4.420 nan 0.000 0.282 473 P C -0.192 177.061 177.300 -0.078 0.000 1.274 473 P CA 0.321 63.238 63.100 -0.305 0.000 0.770 473 P CB 0.561 32.085 31.700 -0.293 0.000 0.867 474 H N 2.657 121.686 119.070 -0.067 0.000 2.548 474 H HA 0.030 4.520 4.556 -0.110 0.000 0.268 474 H C 0.844 176.202 175.328 0.051 0.000 0.975 474 H CA 0.698 56.752 56.048 0.010 0.000 1.195 474 H CB -0.193 29.562 29.762 -0.012 0.000 1.397 474 H HN 0.257 nan 8.280 nan 0.000 0.572 475 V N 0.688 120.371 119.914 -0.384 0.000 2.854 475 V HA 0.384 4.438 4.120 -0.109 0.000 0.236 475 V C 1.294 177.354 176.094 -0.057 0.000 1.157 475 V CA 0.669 62.836 62.300 -0.221 0.000 1.187 475 V CB -0.219 31.420 31.823 -0.307 0.000 0.949 475 V HN 0.464 nan 8.190 nan 0.000 0.488 476 G N 0.268 109.040 108.800 -0.046 0.000 2.321 476 G HA2 0.299 4.194 3.960 -0.109 0.000 0.237 476 G HA3 0.299 4.194 3.960 -0.109 0.000 0.237 476 G C 0.968 175.978 174.900 0.182 0.000 1.282 476 G CA 0.321 45.449 45.100 0.047 0.000 0.886 476 G HN 0.804 nan 8.290 nan 0.000 0.528 477 G N 1.173 110.063 108.800 0.149 0.000 2.572 477 G HA2 0.210 4.104 3.960 -0.109 0.000 0.216 477 G HA3 0.210 4.104 3.960 -0.109 0.000 0.216 477 G C 0.552 175.569 174.900 0.195 0.000 1.133 477 G CA 0.372 45.561 45.100 0.149 0.000 0.791 477 G HN 0.675 nan 8.290 nan 0.000 0.538 478 I N -1.336 119.393 120.570 0.265 0.000 2.656 478 I HA 0.392 4.497 4.170 -0.109 0.000 0.292 478 I C -1.619 174.660 176.117 0.269 0.000 1.144 478 I CA -1.087 60.366 61.300 0.255 0.000 1.038 478 I CB 2.501 40.560 38.000 0.099 0.000 1.244 478 I HN 0.033 nan 8.210 nan 0.000 0.420 479 H N 6.330 125.485 119.070 0.140 0.000 2.511 479 H HA 0.716 5.206 4.556 -0.110 0.000 0.328 479 H C -0.728 174.574 175.328 -0.043 0.000 1.044 479 H CA -0.304 55.760 56.048 0.026 0.000 1.212 479 H CB 1.595 31.334 29.762 -0.037 0.000 1.428 479 H HN 0.877 nan 8.280 nan 0.000 0.483 480 G N 3.798 112.418 108.800 -0.299 0.000 2.550 480 G HA2 0.341 4.235 3.960 -0.109 0.000 0.293 480 G HA3 0.341 4.235 3.960 -0.109 0.000 0.293 480 G C -1.659 173.062 174.900 -0.298 0.000 1.402 480 G CA -0.954 43.800 45.100 -0.578 0.000 0.784 480 G HN 0.581 nan 8.290 nan 0.000 0.482 481 R N 0.214 120.529 120.500 -0.307 0.000 2.502 481 R HA 0.395 4.669 4.340 -0.109 0.000 0.300 481 R C 1.224 177.456 176.300 -0.114 0.000 0.984 481 R CA -0.110 55.926 56.100 -0.107 0.000 0.882 481 R CB 1.968 32.274 30.300 0.009 0.000 1.180 481 R HN 0.688 nan 8.270 nan 0.000 0.444 482 S N 1.636 117.287 115.700 -0.081 0.000 2.440 482 S HA -0.185 4.219 4.470 -0.109 0.000 0.238 482 S C 1.149 175.712 174.600 -0.062 0.000 1.010 482 S CA 1.521 59.672 58.200 -0.081 0.000 0.972 482 S CB -0.169 62.995 63.200 -0.061 0.000 0.774 482 S HN 0.760 nan 8.310 nan 0.000 0.501 483 N N 0.367 119.045 118.700 -0.037 0.000 2.270 483 N HA 0.146 4.821 4.740 -0.109 0.000 0.198 483 N C 0.445 175.955 175.510 0.000 0.000 1.117 483 N CA 0.603 53.643 53.050 -0.017 0.000 0.845 483 N CB 0.209 38.693 38.487 -0.004 0.000 0.980 483 N HN 0.511 nan 8.380 nan 0.000 0.486 484 D N -0.842 119.554 120.400 -0.007 0.000 3.093 484 D HA 0.359 4.933 4.640 -0.109 0.000 0.206 484 D C 0.248 176.565 176.300 0.029 0.000 1.512 484 D CA 1.391 55.419 54.000 0.048 0.000 1.420 484 D CB 0.769 41.640 40.800 0.117 0.000 1.166 484 D HN 0.232 nan 8.370 nan 0.000 0.285 485 G N -0.439 108.297 108.800 -0.107 0.000 2.324 485 G HA2 0.521 4.416 3.960 -0.109 0.000 0.293 485 G HA3 0.521 4.416 3.960 -0.109 0.000 0.293 485 G C -1.587 172.959 174.900 -0.590 0.000 1.297 485 G CA -0.061 44.934 45.100 -0.175 0.000 0.853 485 G HN 0.482 nan 8.290 nan 0.000 0.535 486 A N -0.983 121.563 122.820 -0.456 0.000 2.306 486 A HA 0.775 5.029 4.320 -0.109 0.000 0.314 486 A C 0.003 177.274 177.584 -0.522 0.000 1.164 486 A CA -0.437 51.247 52.037 -0.588 0.000 0.822 486 A CB 0.692 19.505 19.000 -0.311 0.000 1.130 486 A HN 0.937 nan 8.150 nan 0.000 0.496 487 Y N 1.168 121.374 120.300 -0.156 0.000 2.558 487 Y HA 0.257 4.741 4.550 -0.110 0.000 0.273 487 Y C 1.117 177.053 175.900 0.060 0.000 1.100 487 Y CA 0.458 58.475 58.100 -0.139 0.000 1.276 487 Y CB 0.130 38.409 38.460 -0.302 0.000 1.196 487 Y HN 0.747 nan 8.280 nan 0.000 0.527 488 S N 0.245 116.081 115.700 0.226 0.000 2.567 488 S HA 0.730 5.134 4.470 -0.109 0.000 0.270 488 S C -1.437 173.303 174.600 0.233 0.000 1.152 488 S CA -0.931 57.441 58.200 0.288 0.000 0.835 488 S CB 1.901 65.366 63.200 0.442 0.000 1.115 488 S HN 0.238 nan 8.310 nan 0.000 0.459 489 L N -1.365 119.894 121.223 0.059 0.000 2.469 489 L HA 0.973 5.248 4.340 -0.109 0.000 0.256 489 L C -1.547 175.126 176.870 -0.329 0.000 1.006 489 L CA -1.006 53.742 54.840 -0.154 0.000 0.832 489 L CB 1.315 43.184 42.059 -0.317 0.000 1.421 489 L HN 0.541 nan 8.230 nan 0.000 0.410 490 V N 2.177 121.863 119.914 -0.379 0.000 2.398 490 V HA 0.591 4.646 4.120 -0.109 0.000 0.286 490 V C -0.520 175.502 176.094 -0.121 0.000 1.026 490 V CA -0.369 61.764 62.300 -0.279 0.000 0.868 490 V CB 1.418 33.062 31.823 -0.298 0.000 0.982 490 V HN 0.750 nan 8.190 nan 0.000 0.443 491 L N 4.919 126.041 121.223 -0.168 0.000 2.296 491 L HA 0.821 5.095 4.340 -0.109 0.000 0.286 491 L C 0.416 177.203 176.870 -0.139 0.000 1.023 491 L CA 0.071 54.803 54.840 -0.180 0.000 0.812 491 L CB 1.482 43.231 42.059 -0.517 0.000 1.223 491 L HN 0.705 nan 8.230 nan 0.000 0.421 492 A N 3.543 126.307 122.820 -0.093 0.000 2.956 492 A HA 0.644 4.898 4.320 -0.109 0.000 0.294 492 A C 0.881 178.410 177.584 -0.093 0.000 0.993 492 A CA 0.287 52.262 52.037 -0.104 0.000 1.032 492 A CB -0.391 18.542 19.000 -0.112 0.000 1.129 492 A HN 1.457 nan 8.150 nan 0.000 0.505 493 G N -0.970 107.775 108.800 -0.092 0.000 2.307 493 G HA2 0.293 4.188 3.960 -0.109 0.000 0.210 493 G HA3 0.293 4.188 3.960 -0.109 0.000 0.210 493 G C 1.510 176.376 174.900 -0.058 0.000 1.005 493 G CA 0.617 45.672 45.100 -0.075 0.000 0.634 493 G HN 2.599 nan 8.290 nan 0.000 0.496 494 G N -0.756 108.032 108.800 -0.020 0.000 2.760 494 G HA2 0.185 4.080 3.960 -0.109 0.000 0.246 494 G HA3 0.185 4.080 3.960 -0.109 0.000 0.246 494 G C 0.522 175.437 174.900 0.025 0.000 1.359 494 G CA 0.527 45.649 45.100 0.037 0.000 0.861 494 G HN 1.741 nan 8.290 nan 0.000 0.541 495 F N -0.744 119.206 119.950 -0.000 0.000 2.456 495 F HA 0.642 5.110 4.527 -0.099 0.000 0.298 495 F C 1.170 176.975 175.800 0.009 0.000 1.104 495 F CA 1.065 59.062 58.000 -0.005 0.000 1.435 495 F CB -0.146 38.850 39.000 -0.007 0.000 1.078 495 F HN 1.353 nan 8.300 nan 0.000 0.546 496 A N -0.285 122.197 122.820 -0.564 0.000 2.593 496 A HA 0.411 4.665 4.320 -0.109 0.000 0.290 496 A C -1.223 176.185 177.584 -0.293 0.000 1.126 496 A CA -0.925 50.870 52.037 -0.404 0.000 0.695 496 A CB 0.354 19.030 19.000 -0.540 0.000 1.290 496 A HN 0.052 nan 8.150 nan 0.000 0.414 497 D N 0.984 121.282 120.400 -0.170 0.000 2.449 497 D HA 0.251 4.825 4.640 -0.109 0.000 0.236 497 D C 0.185 176.411 176.300 -0.125 0.000 1.149 497 D CA 1.438 55.368 54.000 -0.118 0.000 0.878 497 D CB 0.423 41.179 40.800 -0.073 0.000 1.198 497 D HN 0.635 nan 8.370 nan 0.000 0.446 498 E N -0.568 119.582 120.200 -0.082 0.000 2.971 498 E HA -0.200 4.084 4.350 -0.109 0.000 0.278 498 E C 0.933 177.503 176.600 -0.049 0.000 1.009 498 E CA -0.033 56.338 56.400 -0.047 0.000 0.862 498 E CB -1.263 28.416 29.700 -0.035 0.000 1.436 498 E HN 0.192 nan 8.360 nan 0.000 0.434 499 V N 0.264 120.120 119.914 -0.097 0.000 2.649 499 V HA -0.070 3.984 4.120 -0.109 0.000 0.248 499 V C 0.945 177.072 176.094 0.055 0.000 1.054 499 V CA 1.452 63.706 62.300 -0.076 0.000 1.073 499 V CB 0.167 31.824 31.823 -0.277 0.000 0.699 499 V HN 0.259 nan 8.190 nan 0.000 0.463 500 D N 0.521 120.946 120.400 0.042 0.000 2.339 500 D HA 0.176 4.751 4.640 -0.109 0.000 0.241 500 D C 0.756 177.096 176.300 0.067 0.000 1.183 500 D CA -0.034 54.005 54.000 0.065 0.000 0.859 500 D CB 0.539 41.340 40.800 0.000 0.000 1.067 500 D HN 0.193 nan 8.370 nan 0.000 0.484 501 R N 2.317 122.811 120.500 -0.010 0.000 2.586 501 R HA 0.336 4.610 4.340 -0.109 0.000 0.336 501 R C 1.380 177.336 176.300 -0.573 0.000 1.060 501 R CA 0.000 56.046 56.100 -0.091 0.000 1.079 501 R CB 0.762 31.073 30.300 0.018 0.000 1.317 501 R HN 0.654 nan 8.270 nan 0.000 0.568 502 G N 1.629 109.765 108.800 -1.107 0.000 4.766 502 G HA2 -0.410 3.485 3.960 -0.109 0.000 0.314 502 G HA3 -0.410 3.485 3.960 -0.109 0.000 0.314 502 G C 0.744 175.593 174.900 -0.085 0.000 1.427 502 G CA 0.523 44.718 45.100 -1.508 0.000 1.024 502 G HN 0.356 nan 8.290 nan 0.000 0.754 503 D N 2.562 123.032 120.400 0.118 0.000 2.263 503 D HA 0.114 4.689 4.640 -0.109 0.000 0.208 503 D C 1.057 177.489 176.300 0.220 0.000 0.971 503 D CA 1.372 55.518 54.000 0.244 0.000 0.867 503 D CB 0.136 41.027 40.800 0.152 0.000 0.929 503 D HN 0.661 nan 8.370 nan 0.000 0.492 504 E N -0.900 119.404 120.200 0.173 0.000 2.292 504 E HA 0.412 4.696 4.350 -0.109 0.000 0.272 504 E C -0.953 175.782 176.600 0.225 0.000 0.881 504 E CA -0.727 55.759 56.400 0.144 0.000 0.754 504 E CB 2.265 31.980 29.700 0.025 0.000 1.201 504 E HN -0.058 nan 8.360 nan 0.000 0.425 505 F N -1.546 118.475 119.950 0.118 0.000 2.626 505 F HA 0.610 5.072 4.527 -0.108 0.000 0.311 505 F C -0.735 175.180 175.800 0.191 0.000 1.088 505 F CA -0.927 57.132 58.000 0.098 0.000 0.949 505 F CB 1.490 40.507 39.000 0.028 0.000 1.322 505 F HN 0.052 nan 8.300 nan 0.000 0.461 506 T N 2.465 117.262 114.554 0.405 0.000 2.753 506 T HA 0.269 4.553 4.350 -0.109 0.000 0.297 506 T C -1.402 173.629 174.700 0.551 0.000 0.981 506 T CA -0.168 62.183 62.100 0.419 0.000 0.956 506 T CB 0.042 69.211 68.868 0.501 0.000 0.936 506 T HN 0.582 nan 8.240 nan 0.000 0.463 507 Y N 2.526 123.030 120.300 0.340 0.000 2.352 507 Y HA 0.499 4.982 4.550 -0.113 0.000 0.326 507 Y C 0.345 176.416 175.900 0.284 0.000 1.166 507 Y CA -0.464 57.846 58.100 0.352 0.000 1.182 507 Y CB 1.245 39.881 38.460 0.293 0.000 1.216 507 Y HN 0.483 nan 8.280 nan 0.000 0.474 508 T N 4.469 118.787 114.554 -0.394 0.000 2.807 508 T HA 0.486 4.771 4.350 -0.109 0.000 0.279 508 T C 0.147 174.684 174.700 -0.271 0.000 0.993 508 T CA -0.363 61.586 62.100 -0.253 0.000 0.970 508 T CB 1.025 69.753 68.868 -0.232 0.000 0.950 508 T HN 0.973 nan 8.240 nan 0.000 0.441 509 G N 2.036 110.893 108.800 0.096 0.000 2.684 509 G HA2 0.450 4.344 3.960 -0.109 0.000 0.255 509 G HA3 0.450 4.344 3.960 -0.109 0.000 0.255 509 G C 0.135 175.066 174.900 0.052 0.000 1.219 509 G CA -0.511 44.705 45.100 0.193 0.000 0.901 509 G HN 0.814 nan 8.290 nan 0.000 0.548 510 S N -1.456 114.287 115.700 0.072 0.000 2.718 510 S HA 0.942 5.346 4.470 -0.109 0.000 0.300 510 S C 0.262 174.885 174.600 0.038 0.000 1.117 510 S CA 0.168 58.385 58.200 0.029 0.000 1.002 510 S CB 1.807 65.022 63.200 0.025 0.000 1.092 510 S HN 2.408 nan 8.310 nan 0.000 0.542 511 G N -0.918 107.883 108.800 0.002 0.000 2.331 511 G HA2 0.510 4.404 3.960 -0.109 0.000 0.402 511 G HA3 0.510 4.404 3.960 -0.109 0.000 0.402 511 G C 0.115 174.978 174.900 -0.062 0.000 1.275 511 G CA -0.068 45.023 45.100 -0.014 0.000 1.003 511 G HN 2.585 nan 8.290 nan 0.000 0.500 525 S N -0.247 115.175 115.700 -0.463 0.000 2.559 525 S HA 0.693 5.097 4.470 -0.109 0.000 0.226 525 S C 0.591 174.456 174.600 -1.226 0.000 1.000 525 S CA 0.317 58.169 58.200 -0.579 0.000 0.948 525 S CB 0.830 63.888 63.200 -0.237 0.000 0.870 525 S HN 0.770 nan 8.310 nan 0.000 0.497 526 A N 0.710 122.695 122.820 -1.391 0.000 2.594 526 A HA 0.606 4.860 4.320 -0.109 0.000 0.295 526 A C -1.722 175.526 177.584 -0.560 0.000 1.071 526 A CA -0.770 50.658 52.037 -1.015 0.000 0.685 526 A CB 0.671 19.430 19.000 -0.400 0.000 1.285 526 A HN 0.108 nan 8.150 nan 0.000 0.405 527 D N 2.181 122.528 120.400 -0.089 0.000 2.472 527 D HA 0.148 4.723 4.640 -0.109 0.000 0.248 527 D C 0.446 176.773 176.300 0.045 0.000 1.174 527 D CA 0.985 55.047 54.000 0.104 0.000 0.883 527 D CB 0.500 41.388 40.800 0.147 0.000 1.149 527 D HN 0.467 nan 8.370 nan 0.000 0.488 528 Q N 0.741 120.583 119.800 0.070 0.000 2.474 528 Q HA 0.222 4.497 4.340 -0.109 0.000 0.256 528 Q C 0.298 176.467 176.000 0.281 0.000 1.048 528 Q CA 0.457 56.350 55.803 0.150 0.000 0.922 528 Q CB 0.848 29.709 28.738 0.206 0.000 1.288 528 Q HN 0.359 nan 8.270 nan 0.000 0.484 529 T N 0.398 115.134 114.554 0.304 0.000 2.906 529 T HA 0.347 4.631 4.350 -0.109 0.000 0.295 529 T C -1.141 173.641 174.700 0.136 0.000 1.075 529 T CA -0.753 61.523 62.100 0.293 0.000 1.005 529 T CB 0.877 69.828 68.868 0.139 0.000 1.136 529 T HN 0.356 nan 8.240 nan 0.000 0.498 530 L N 4.840 126.058 121.223 -0.007 0.000 2.583 530 L HA 0.402 4.677 4.340 -0.109 0.000 0.239 530 L C 0.520 177.290 176.870 -0.167 0.000 1.347 530 L CA 0.370 55.009 54.840 -0.335 0.000 1.246 530 L CB -1.058 40.702 42.059 -0.498 0.000 1.496 530 L HN 0.898 nan 8.230 nan 0.000 0.413 531 T N -2.101 112.392 114.554 -0.101 0.000 2.864 531 T HA 0.581 4.866 4.350 -0.109 0.000 0.289 531 T C 0.425 175.087 174.700 -0.065 0.000 1.082 531 T CA -0.216 61.845 62.100 -0.065 0.000 1.009 531 T CB 1.640 70.495 68.868 -0.022 0.000 1.234 531 T HN 0.273 nan 8.240 nan 0.000 0.526 532 N N -0.551 118.118 118.700 -0.052 0.000 1.170 532 N HA -0.239 4.435 4.740 -0.109 0.000 0.121 532 N C 1.154 176.621 175.510 -0.071 0.000 0.786 532 N CA 1.794 54.817 53.050 -0.046 0.000 0.876 532 N CB -0.866 37.606 38.487 -0.024 0.000 1.094 532 N HN 0.689 nan 8.380 nan 0.000 0.586 533 M N 0.276 119.842 119.600 -0.057 0.000 2.319 533 M HA 0.038 4.452 4.480 -0.109 0.000 0.265 533 M C 1.384 177.615 176.300 -0.115 0.000 1.068 533 M CA 1.256 56.508 55.300 -0.081 0.000 1.118 533 M CB -1.534 31.046 32.600 -0.033 0.000 1.395 533 M HN 0.375 nan 8.290 nan 0.000 0.435 534 N N 0.586 119.239 118.700 -0.077 0.000 2.104 534 N HA -0.169 4.506 4.740 -0.109 0.000 0.190 534 N C 1.794 177.191 175.510 -0.188 0.000 1.024 534 N CA 1.195 54.201 53.050 -0.073 0.000 0.853 534 N CB -0.432 38.026 38.487 -0.048 0.000 1.008 534 N HN 0.412 nan 8.380 nan 0.000 0.424 535 R N 0.660 121.036 120.500 -0.207 0.000 2.075 535 R HA 0.026 4.300 4.340 -0.109 0.000 0.232 535 R C 2.042 178.210 176.300 -0.220 0.000 1.126 535 R CA 1.230 57.189 56.100 -0.236 0.000 0.963 535 R CB -0.237 29.963 30.300 -0.168 0.000 0.858 535 R HN 0.173 nan 8.270 nan 0.000 0.435 536 A N 1.292 123.995 122.820 -0.195 0.000 1.892 536 A HA -0.220 4.034 4.320 -0.109 0.000 0.218 536 A C 2.034 179.473 177.584 -0.242 0.000 1.188 536 A CA 1.527 53.436 52.037 -0.214 0.000 0.631 536 A CB -0.729 18.128 19.000 -0.240 0.000 0.822 536 A HN 0.384 nan 8.150 nan 0.000 0.447 537 L N -0.432 120.615 121.223 -0.295 0.000 2.046 537 L HA -0.025 4.249 4.340 -0.109 0.000 0.208 537 L C 2.703 179.414 176.870 -0.265 0.000 1.077 537 L CA 2.186 56.812 54.840 -0.357 0.000 0.747 537 L CB -0.829 40.826 42.059 -0.674 0.000 0.896 537 L HN 0.353 nan 8.230 nan 0.000 0.432 538 A N -1.003 121.639 122.820 -0.296 0.000 2.015 538 A HA -0.125 4.130 4.320 -0.109 0.000 0.219 538 A C 2.241 179.671 177.584 -0.258 0.000 1.163 538 A CA 1.523 53.252 52.037 -0.513 0.000 0.646 538 A CB -0.768 17.535 19.000 -1.161 0.000 0.806 538 A HN 0.496 nan 8.150 nan 0.000 0.448 539 L N -0.575 120.541 121.223 -0.178 0.000 2.201 539 L HA -0.155 4.120 4.340 -0.109 0.000 0.212 539 L C 1.993 178.838 176.870 -0.041 0.000 1.105 539 L CA 0.871 55.661 54.840 -0.084 0.000 0.775 539 L CB -0.487 41.523 42.059 -0.082 0.000 0.913 539 L HN 0.339 nan 8.230 nan 0.000 0.440 540 N N -0.624 118.048 118.700 -0.047 0.000 2.223 540 N HA -0.126 4.549 4.740 -0.109 0.000 0.185 540 N C 0.790 176.322 175.510 0.037 0.000 1.016 540 N CA 0.463 53.503 53.050 -0.016 0.000 0.863 540 N CB -0.436 38.047 38.487 -0.007 0.000 0.983 540 N HN 0.253 nan 8.380 nan 0.000 0.429 541 C N 1.607 120.963 119.300 0.093 0.000 2.642 541 C HA -0.015 4.379 4.460 -0.109 0.000 0.420 541 C C 0.810 175.880 174.990 0.133 0.000 1.349 541 C CA -0.724 58.401 59.018 0.178 0.000 1.821 541 C CB -0.621 27.324 27.740 0.342 0.000 2.637 541 C HN 0.362 nan 8.230 nan 0.000 0.605 542 D N 3.145 123.617 120.400 0.121 0.000 2.688 542 D HA 0.492 5.066 4.640 -0.109 0.000 0.228 542 D C -0.060 176.292 176.300 0.087 0.000 1.116 542 D CA 0.501 54.547 54.000 0.077 0.000 1.023 542 D CB -0.368 40.463 40.800 0.053 0.000 1.100 542 D HN 0.843 nan 8.370 nan 0.000 0.487 543 A N 2.029 124.909 122.820 0.101 0.000 2.594 543 A HA 0.560 4.814 4.320 -0.109 0.000 0.296 543 A C -2.659 174.984 177.584 0.098 0.000 1.061 543 A CA -1.306 50.786 52.037 0.092 0.000 0.689 543 A CB 0.640 19.699 19.000 0.099 0.000 1.280 543 A HN 0.186 nan 8.150 nan 0.000 0.406 544 P HA 0.204 nan 4.420 nan 0.000 0.264 544 P C -0.405 176.961 177.300 0.110 0.000 1.179 544 P CA -0.009 63.133 63.100 0.070 0.000 0.763 544 P CB 0.256 31.987 31.700 0.050 0.000 0.806 545 L N 3.430 124.716 121.223 0.104 0.000 2.410 545 L HA 0.204 4.478 4.340 -0.109 0.000 0.273 545 L C 0.113 177.065 176.870 0.136 0.000 1.144 545 L CA 0.738 55.664 54.840 0.143 0.000 0.863 545 L CB -0.030 42.063 42.059 0.057 0.000 1.140 545 L HN 0.273 nan 8.230 nan 0.000 0.463 546 D N 3.511 124.033 120.400 0.202 0.000 2.505 546 D HA 0.136 4.711 4.640 -0.109 0.000 0.250 546 D C -0.301 176.136 176.300 0.229 0.000 1.164 546 D CA -0.288 53.806 54.000 0.157 0.000 0.870 546 D CB 1.402 42.262 40.800 0.100 0.000 1.160 546 D HN 0.691 nan 8.370 nan 0.000 0.549 547 D N 2.602 123.119 120.400 0.196 0.000 2.339 547 D HA 0.008 4.582 4.640 -0.109 0.000 0.217 547 D C 0.778 177.345 176.300 0.445 0.000 1.050 547 D CA 0.161 54.323 54.000 0.271 0.000 0.856 547 D CB 0.650 41.540 40.800 0.150 0.000 0.922 547 D HN 0.288 nan 8.370 nan 0.000 0.518 548 K N -0.072 120.518 120.400 0.316 0.000 2.273 548 K HA 0.233 4.487 4.320 -0.109 0.000 0.206 548 K C 1.946 178.657 176.600 0.185 0.000 1.072 548 K CA 0.545 56.964 56.287 0.221 0.000 0.953 548 K CB 0.576 33.152 32.500 0.127 0.000 1.043 548 K HN 0.161 nan 8.250 nan 0.000 0.477 549 I N -2.675 118.001 120.570 0.176 0.000 4.139 549 I HA 0.361 4.465 4.170 -0.109 0.000 0.335 549 I C 0.688 176.893 176.117 0.147 0.000 1.327 549 I CA -0.217 61.149 61.300 0.111 0.000 1.112 549 I CB 0.552 38.582 38.000 0.050 0.000 1.058 549 I HN 0.155 nan 8.210 nan 0.000 0.396 550 G N 1.847 110.796 108.800 0.250 0.000 2.750 550 G HA2 0.156 4.051 3.960 -0.109 0.000 0.228 550 G HA3 0.156 4.051 3.960 -0.109 0.000 0.228 550 G C -0.514 174.204 174.900 -0.304 0.000 1.367 550 G CA -0.210 44.870 45.100 -0.034 0.000 0.871 550 G HN 1.230 nan 8.290 nan 0.000 0.560 551 A N -0.792 121.610 122.820 -0.696 0.000 2.594 551 A HA 0.809 5.064 4.320 -0.109 0.000 0.295 551 A C -0.508 176.939 177.584 -0.229 0.000 1.071 551 A CA 0.648 52.477 52.037 -0.346 0.000 0.685 551 A CB 1.835 20.709 19.000 -0.211 0.000 1.285 551 A HN 1.262 nan 8.150 nan 0.000 0.405 552 E N 0.916 121.073 120.200 -0.072 0.000 2.179 552 E HA 0.530 4.814 4.350 -0.109 0.000 0.275 552 E C 0.188 176.820 176.600 0.053 0.000 0.945 552 E CA -0.420 55.983 56.400 0.006 0.000 0.792 552 E CB 1.131 30.828 29.700 -0.004 0.000 1.125 552 E HN 0.822 nan 8.360 nan 0.000 0.397 553 S N 3.862 119.629 115.700 0.112 0.000 2.560 553 S HA 0.085 4.489 4.470 -0.109 0.000 0.284 553 S C 1.000 175.666 174.600 0.111 0.000 1.327 553 S CA -0.410 57.870 58.200 0.133 0.000 1.055 553 S CB 1.265 64.584 63.200 0.198 0.000 0.868 553 S HN 0.616 nan 8.310 nan 0.000 0.506 554 R N 2.525 123.075 120.500 0.084 0.000 2.062 554 R HA 0.032 4.307 4.340 -0.109 0.000 0.231 554 R C 0.074 176.421 176.300 0.079 0.000 1.136 554 R CA 1.023 57.162 56.100 0.065 0.000 0.948 554 R CB -0.397 29.928 30.300 0.041 0.000 0.845 554 R HN 0.691 nan 8.270 nan 0.000 0.430 555 N N 0.768 119.510 118.700 0.070 0.000 2.491 555 N HA 0.033 4.708 4.740 -0.109 0.000 0.274 555 N C 0.501 176.039 175.510 0.047 0.000 1.023 555 N CA -0.259 52.820 53.050 0.048 0.000 0.902 555 N CB 1.349 39.818 38.487 -0.030 0.000 1.267 555 N HN 0.344 nan 8.380 nan 0.000 0.503 556 W N 3.482 124.792 121.300 0.016 0.000 2.425 556 W HA 0.003 4.599 4.660 -0.107 0.000 0.277 556 W C 0.677 177.205 176.519 0.015 0.000 1.231 556 W CA 0.313 57.673 57.345 0.024 0.000 1.248 556 W CB -0.364 29.113 29.460 0.029 0.000 1.117 556 W HN 0.355 nan 8.180 nan 0.000 0.568 557 R N 0.926 120.930 120.500 -0.826 0.000 2.235 557 R HA 0.051 4.325 4.340 -0.109 0.000 0.213 557 R C 2.465 178.564 176.300 -0.334 0.000 1.059 557 R CA 1.092 56.713 56.100 -0.799 0.000 0.997 557 R CB -0.355 29.389 30.300 -0.927 0.000 0.884 557 R HN 0.162 nan 8.270 nan 0.000 0.462 558 A N 0.973 123.665 122.820 -0.212 0.000 2.238 558 A HA 0.154 4.409 4.320 -0.109 0.000 0.208 558 A C 1.139 178.677 177.584 -0.077 0.000 1.177 558 A CA 0.312 52.275 52.037 -0.123 0.000 0.804 558 A CB -0.168 18.779 19.000 -0.089 0.000 0.823 558 A HN 0.310 nan 8.150 nan 0.000 0.482 559 G N -0.080 108.696 108.800 -0.039 0.000 2.667 559 G HA2 0.356 4.250 3.960 -0.109 0.000 0.250 559 G HA3 0.356 4.250 3.960 -0.109 0.000 0.250 559 G C -0.142 174.726 174.900 -0.052 0.000 1.212 559 G CA -0.586 44.512 45.100 -0.003 0.000 0.874 559 G HN 0.439 nan 8.290 nan 0.000 0.561 560 K N 1.651 122.002 120.400 -0.081 0.000 2.298 560 K HA 0.216 4.470 4.320 -0.109 0.000 0.280 560 K C -2.146 174.440 176.600 -0.023 0.000 1.032 560 K CA -1.173 55.008 56.287 -0.177 0.000 0.958 560 K CB 1.186 33.474 32.500 -0.354 0.000 0.978 560 K HN 0.302 nan 8.250 nan 0.000 0.472 561 P HA 0.095 nan 4.420 nan 0.000 0.278 561 P C -0.779 176.665 177.300 0.241 0.000 1.238 561 P CA -0.372 62.815 63.100 0.145 0.000 0.794 561 P CB 0.930 32.715 31.700 0.141 0.000 0.955 562 V N 4.216 124.272 119.914 0.237 0.000 2.487 562 V HA 0.355 4.409 4.120 -0.109 0.000 0.298 562 V C 0.735 177.013 176.094 0.306 0.000 1.028 562 V CA -0.828 61.610 62.300 0.230 0.000 0.860 562 V CB 1.534 33.440 31.823 0.138 0.000 0.991 562 V HN 0.442 nan 8.190 nan 0.000 0.427 563 R N 2.852 123.546 120.500 0.323 0.000 2.316 563 R HA 0.496 4.770 4.340 -0.109 0.000 0.314 563 R C -0.893 175.611 176.300 0.340 0.000 1.069 563 R CA -0.279 56.084 56.100 0.439 0.000 0.959 563 R CB 1.202 31.760 30.300 0.429 0.000 0.987 563 R HN 0.509 nan 8.270 nan 0.000 0.446 564 V N 5.777 125.889 119.914 0.330 0.000 2.370 564 V HA 0.328 4.382 4.120 -0.109 0.000 0.283 564 V C 0.158 176.344 176.094 0.154 0.000 1.023 564 V CA -0.577 61.789 62.300 0.110 0.000 0.857 564 V CB 1.628 33.362 31.823 -0.150 0.000 0.985 564 V HN 0.619 nan 8.190 nan 0.000 0.443 565 I N 5.394 126.014 120.570 0.083 0.000 2.378 565 I HA 0.484 4.589 4.170 -0.109 0.000 0.291 565 I C 0.292 176.418 176.117 0.014 0.000 0.992 565 I CA -0.470 60.910 61.300 0.133 0.000 1.154 565 I CB 1.832 39.901 38.000 0.115 0.000 1.315 565 I HN 0.520 nan 8.210 nan 0.000 0.448 566 R N 3.269 123.806 120.500 0.063 0.000 2.297 566 R HA 0.345 4.620 4.340 -0.109 0.000 0.308 566 R C -0.047 176.299 176.300 0.076 0.000 1.029 566 R CA -0.246 55.862 56.100 0.014 0.000 0.929 566 R CB 1.795 32.111 30.300 0.026 0.000 1.046 566 R HN 0.610 nan 8.270 nan 0.000 0.461 567 S N 2.287 118.003 115.700 0.026 0.000 2.578 567 S HA 0.126 4.530 4.470 -0.109 0.000 0.283 567 S C 1.095 175.722 174.600 0.046 0.000 1.195 567 S CA -0.868 57.371 58.200 0.064 0.000 1.050 567 S CB 0.554 63.733 63.200 -0.035 0.000 1.012 567 S HN 0.563 nan 8.310 nan 0.000 0.511 568 F N 3.160 123.128 119.950 0.030 0.000 2.333 568 F HA 0.126 4.583 4.527 -0.116 0.000 0.300 568 F C 1.603 177.410 175.800 0.011 0.000 1.083 568 F CA 0.858 58.869 58.000 0.019 0.000 1.395 568 F CB -0.385 38.625 39.000 0.016 0.000 1.056 568 F HN 0.553 nan 8.300 nan 0.000 0.529 569 K N 0.807 120.644 120.400 -0.939 0.000 2.360 569 K HA -0.006 4.249 4.320 -0.109 0.000 0.201 569 K C 1.930 178.336 176.600 -0.323 0.000 1.046 569 K CA 0.914 56.733 56.287 -0.780 0.000 0.945 569 K CB -0.493 31.634 32.500 -0.622 0.000 0.750 569 K HN 0.510 nan 8.250 nan 0.000 0.464 570 G N 1.368 110.044 108.800 -0.206 0.000 3.434 570 G HA2 -0.074 3.821 3.960 -0.109 0.000 0.258 570 G HA3 -0.074 3.821 3.960 -0.109 0.000 0.258 570 G C 1.065 175.922 174.900 -0.071 0.000 1.128 570 G CA -0.446 44.584 45.100 -0.117 0.000 0.792 570 G HN 0.268 nan 8.290 nan 0.000 0.539 571 R N 0.138 120.609 120.500 -0.048 0.000 2.189 571 R HA 0.103 4.377 4.340 -0.109 0.000 0.223 571 R C 1.685 177.973 176.300 -0.020 0.000 1.092 571 R CA 0.976 57.072 56.100 -0.007 0.000 0.989 571 R CB -0.182 30.151 30.300 0.055 0.000 0.876 571 R HN 0.140 nan 8.270 nan 0.000 0.457 572 K N 0.032 120.415 120.400 -0.028 0.000 2.365 572 K HA 0.144 4.398 4.320 -0.109 0.000 0.197 572 K C 1.322 177.898 176.600 -0.040 0.000 1.042 572 K CA 0.331 56.601 56.287 -0.028 0.000 0.987 572 K CB 0.422 32.909 32.500 -0.021 0.000 0.779 572 K HN 0.176 nan 8.250 nan 0.000 0.484 573 I N -1.333 119.207 120.570 -0.050 0.000 3.883 573 I HA 0.057 4.162 4.170 -0.109 0.000 0.305 573 I C 0.549 176.632 176.117 -0.058 0.000 1.247 573 I CA 0.349 61.616 61.300 -0.055 0.000 1.350 573 I CB 0.264 38.227 38.000 -0.061 0.000 1.194 573 I HN -0.193 nan 8.210 nan 0.000 0.441 574 S N 1.864 117.529 115.700 -0.057 0.000 2.519 574 S HA 0.292 4.696 4.470 -0.109 0.000 0.309 574 S C 0.965 175.506 174.600 -0.099 0.000 1.100 574 S CA -0.672 57.497 58.200 -0.051 0.000 1.059 574 S CB 1.304 64.490 63.200 -0.023 0.000 1.008 574 S HN 0.330 nan 8.310 nan 0.000 0.478 575 K N 3.096 123.374 120.400 -0.203 0.000 2.365 575 K HA -0.041 4.213 4.320 -0.109 0.000 0.199 575 K C 0.405 176.730 176.600 -0.459 0.000 1.045 575 K CA 1.256 57.335 56.287 -0.346 0.000 0.962 575 K CB -0.307 31.918 32.500 -0.459 0.000 0.759 575 K HN 0.659 nan 8.250 nan 0.000 0.469 576 Y N 1.713 121.888 120.300 -0.208 0.000 2.517 576 Y HA 0.258 4.794 4.550 -0.024 0.000 0.281 576 Y C 1.259 177.093 175.900 -0.110 0.000 1.125 576 Y CA -0.238 57.696 58.100 -0.278 0.000 1.283 576 Y CB -0.048 38.083 38.460 -0.548 0.000 1.042 576 Y HN 0.078 nan 8.280 nan 0.000 0.547 577 A N 2.760 125.599 122.820 0.031 0.000 2.498 577 A HA 0.198 4.452 4.320 -0.109 0.000 0.239 577 A C -2.065 175.567 177.584 0.080 0.000 1.068 577 A CA -1.177 50.887 52.037 0.045 0.000 0.766 577 A CB -0.513 18.491 19.000 0.007 0.000 1.003 577 A HN 0.032 nan 8.150 nan 0.000 0.497 578 P HA 0.113 nan 4.420 nan 0.000 0.272 578 P C -0.034 177.343 177.300 0.129 0.000 1.223 578 P CA 0.015 63.190 63.100 0.125 0.000 0.784 578 P CB 0.665 32.452 31.700 0.145 0.000 0.923 579 E N 0.087 120.343 120.200 0.094 0.000 2.371 579 E HA -0.056 4.229 4.350 -0.109 0.000 0.194 579 E C 0.479 177.138 176.600 0.100 0.000 1.012 579 E CA 0.647 57.102 56.400 0.091 0.000 0.860 579 E CB 0.304 30.031 29.700 0.045 0.000 0.811 579 E HN 0.626 nan 8.360 nan 0.000 0.502 580 E N -0.924 119.309 120.200 0.056 0.000 2.413 580 E HA 0.499 4.784 4.350 -0.109 0.000 0.277 580 E C 0.296 176.864 176.600 -0.052 0.000 0.958 580 E CA -0.684 55.661 56.400 -0.092 0.000 0.779 580 E CB 1.726 31.316 29.700 -0.184 0.000 1.278 580 E HN 0.024 nan 8.360 nan 0.000 0.456 581 G N 1.934 110.612 108.800 -0.203 0.000 2.552 581 G HA2 -0.274 3.621 3.960 -0.109 0.000 0.265 581 G HA3 -0.274 3.621 3.960 -0.109 0.000 0.265 581 G C -0.852 174.186 174.900 0.230 0.000 1.234 581 G CA 0.205 45.289 45.100 -0.027 0.000 0.944 581 G HN 0.764 nan 8.290 nan 0.000 0.568 582 N N -0.520 118.325 118.700 0.242 0.000 2.235 582 N HA 0.665 5.340 4.740 -0.109 0.000 0.293 582 N C -0.416 175.311 175.510 0.362 0.000 1.083 582 N CA -0.719 52.522 53.050 0.319 0.000 0.801 582 N CB 2.176 40.879 38.487 0.359 0.000 1.559 582 N HN 0.740 nan 8.380 nan 0.000 0.472 583 R N 1.557 122.253 120.500 0.326 0.000 2.575 583 R HA 0.297 4.571 4.340 -0.109 0.000 0.293 583 R C -1.579 174.961 176.300 0.401 0.000 0.983 583 R CA -0.698 55.585 56.100 0.305 0.000 0.887 583 R CB 1.104 31.517 30.300 0.189 0.000 1.184 583 R HN 0.638 nan 8.270 nan 0.000 0.445 584 Y N 3.949 124.464 120.300 0.358 0.000 2.393 584 Y HA 0.157 4.643 4.550 -0.107 0.000 0.338 584 Y C -0.226 175.821 175.900 0.245 0.000 1.029 584 Y CA -0.003 58.303 58.100 0.343 0.000 1.239 584 Y CB 1.063 39.793 38.460 0.450 0.000 1.170 584 Y HN 0.656 nan 8.280 nan 0.000 0.515 585 D N 4.085 124.361 120.400 -0.207 0.000 2.398 585 D HA 0.299 4.873 4.640 -0.109 0.000 0.210 585 D C 0.983 177.131 176.300 -0.254 0.000 1.094 585 D CA 1.092 55.025 54.000 -0.110 0.000 0.839 585 D CB 0.426 41.373 40.800 0.245 0.000 0.963 585 D HN 0.921 nan 8.370 nan 0.000 0.506 586 G N 0.501 108.796 108.800 -0.842 0.000 2.500 586 G HA2 -0.183 3.711 3.960 -0.109 0.000 0.209 586 G HA3 -0.183 3.711 3.960 -0.109 0.000 0.209 586 G C -0.882 174.080 174.900 0.104 0.000 1.283 586 G CA -0.869 43.945 45.100 -0.477 0.000 0.960 586 G HN 0.075 nan 8.290 nan 0.000 0.528 587 I N 0.793 121.458 120.570 0.159 0.000 2.396 587 I HA 0.678 4.783 4.170 -0.109 0.000 0.292 587 I C -0.156 176.070 176.117 0.182 0.000 0.999 587 I CA -0.300 61.154 61.300 0.257 0.000 1.310 587 I CB 1.096 39.208 38.000 0.187 0.000 1.404 587 I HN 0.492 nan 8.210 nan 0.000 0.496 588 Y N 5.284 125.686 120.300 0.170 0.000 2.536 588 Y HA 0.588 5.071 4.550 -0.113 0.000 0.347 588 Y C -0.269 175.722 175.900 0.152 0.000 1.000 588 Y CA -1.091 57.111 58.100 0.169 0.000 1.051 588 Y CB 1.793 40.349 38.460 0.160 0.000 1.259 588 Y HN 0.273 nan 8.280 nan 0.000 0.468 589 K N 1.538 122.130 120.400 0.320 0.000 2.318 589 K HA 0.485 4.740 4.320 -0.109 0.000 0.249 589 K C -1.229 175.515 176.600 0.240 0.000 0.942 589 K CA -1.017 55.436 56.287 0.277 0.000 0.808 589 K CB 2.399 35.109 32.500 0.350 0.000 1.189 589 K HN 0.377 nan 8.250 nan 0.000 0.428 590 V N 3.207 123.237 119.914 0.193 0.000 2.397 590 V HA -0.022 4.032 4.120 -0.109 0.000 0.262 590 V C 1.679 177.926 176.094 0.256 0.000 1.047 590 V CA -0.117 62.306 62.300 0.205 0.000 1.003 590 V CB 0.317 32.268 31.823 0.213 0.000 1.037 590 V HN 0.549 nan 8.190 nan 0.000 0.480 591 V N 4.507 124.550 119.914 0.216 0.000 2.307 591 V HA -0.055 4.000 4.120 -0.109 0.000 0.245 591 V C 0.875 177.097 176.094 0.213 0.000 1.045 591 V CA 1.876 64.288 62.300 0.187 0.000 1.024 591 V CB -0.646 31.175 31.823 -0.003 0.000 0.651 591 V HN 1.047 nan 8.190 nan 0.000 0.449 592 K N -0.127 120.439 120.400 0.276 0.000 2.578 592 K HA 0.519 4.773 4.320 -0.109 0.000 0.287 592 K C -1.671 175.225 176.600 0.492 0.000 1.010 592 K CA -0.875 55.592 56.287 0.300 0.000 0.889 592 K CB 2.048 34.663 32.500 0.192 0.000 1.514 592 K HN 0.162 nan 8.250 nan 0.000 0.424 593 Y N -2.099 118.402 120.300 0.334 0.000 2.544 593 Y HA 0.799 5.283 4.550 -0.111 0.000 0.342 593 Y C -1.852 174.292 175.900 0.407 0.000 1.062 593 Y CA -1.106 57.097 58.100 0.173 0.000 1.023 593 Y CB 1.356 39.708 38.460 -0.181 0.000 1.308 593 Y HN 0.934 nan 8.280 nan 0.000 0.457 594 W N 1.834 123.237 121.300 0.172 0.000 3.137 594 W HA 0.911 5.503 4.660 -0.113 0.000 0.324 594 W C -3.493 172.944 176.519 -0.136 0.000 1.253 594 W CA -2.387 55.004 57.345 0.076 0.000 1.183 594 W CB 1.379 30.806 29.460 -0.056 0.000 1.424 594 W HN 0.461 nan 8.180 nan 0.000 0.566 595 P HA 0.411 nan 4.420 nan 0.000 0.287 595 P C -1.177 175.915 177.300 -0.348 0.000 1.270 595 P CA -0.086 62.480 63.100 -0.892 0.000 0.844 595 P CB 2.240 33.290 31.700 -1.082 0.000 1.068 596 E N 1.056 121.028 120.200 -0.380 0.000 2.308 596 E HA 0.412 4.697 4.350 -0.109 0.000 0.275 596 E C -0.646 175.832 176.600 -0.204 0.000 0.890 596 E CA -0.841 55.447 56.400 -0.185 0.000 0.754 596 E CB 1.708 31.333 29.700 -0.124 0.000 1.207 596 E HN 0.311 nan 8.360 nan 0.000 0.426 597 I N 2.221 122.701 120.570 -0.149 0.000 2.365 597 I HA 0.114 4.218 4.170 -0.109 0.000 0.291 597 I C 0.817 176.831 176.117 -0.173 0.000 1.004 597 I CA -0.257 60.956 61.300 -0.146 0.000 1.311 597 I CB 0.811 38.734 38.000 -0.127 0.000 1.401 597 I HN 0.411 nan 8.210 nan 0.000 0.491 598 S N 4.114 119.663 115.700 -0.251 0.000 2.565 598 S HA 0.220 4.625 4.470 -0.109 0.000 0.274 598 S C 1.004 175.418 174.600 -0.311 0.000 1.309 598 S CA -0.418 57.572 58.200 -0.351 0.000 1.043 598 S CB 1.296 64.064 63.200 -0.720 0.000 0.939 598 S HN 0.568 nan 8.310 nan 0.000 0.504 599 S N 2.564 118.139 115.700 -0.209 0.000 2.406 599 S HA -0.060 4.344 4.470 -0.109 0.000 0.228 599 S C 2.001 176.516 174.600 -0.142 0.000 1.020 599 S CA 1.190 59.305 58.200 -0.143 0.000 0.965 599 S CB -0.386 62.766 63.200 -0.080 0.000 0.798 599 S HN 0.923 nan 8.310 nan 0.000 0.488 600 S N 1.311 116.915 115.700 -0.161 0.000 2.458 600 S HA -0.015 4.389 4.470 -0.109 0.000 0.223 600 S C 1.330 175.918 174.600 -0.020 0.000 1.019 600 S CA 0.787 58.945 58.200 -0.070 0.000 0.937 600 S CB -0.381 62.820 63.200 0.002 0.000 0.788 600 S HN 0.889 nan 8.310 nan 0.000 0.511 601 H N -1.595 117.468 119.070 -0.011 0.000 3.241 601 H HA 0.551 5.041 4.556 -0.110 0.000 0.260 601 H C 1.256 176.480 175.328 -0.173 0.000 1.084 601 H CA 0.009 56.056 56.048 -0.001 0.000 1.203 601 H CB -0.313 29.528 29.762 0.132 0.000 1.524 601 H HN 0.336 nan 8.280 nan 0.000 0.521 602 G N 0.132 108.757 108.800 -0.291 0.000 2.160 602 G HA2 -0.263 3.632 3.960 -0.109 0.000 0.244 602 G HA3 -0.263 3.632 3.960 -0.109 0.000 0.244 602 G C -0.575 174.037 174.900 -0.481 0.000 1.022 602 G CA 0.375 45.255 45.100 -0.367 0.000 0.741 602 G HN 0.319 nan 8.290 nan 0.000 0.508 603 F N -1.105 118.894 119.950 0.083 0.000 2.538 603 F HA 0.671 5.132 4.527 -0.110 0.000 0.325 603 F C 0.607 176.411 175.800 0.006 0.000 1.066 603 F CA -1.358 56.699 58.000 0.095 0.000 0.946 603 F CB 1.556 40.662 39.000 0.177 0.000 1.199 603 F HN 0.087 nan 8.300 nan 0.000 0.473 604 L N 2.919 124.242 121.223 0.166 0.000 2.455 604 L HA 0.484 4.758 4.340 -0.109 0.000 0.272 604 L C -0.763 176.063 176.870 -0.073 0.000 1.174 604 L CA -0.134 54.673 54.840 -0.055 0.000 0.869 604 L CB 0.635 42.617 42.059 -0.127 0.000 1.130 604 L HN 0.503 nan 8.230 nan 0.000 0.474 605 V N 5.773 125.565 119.914 -0.204 0.000 2.588 605 V HA 0.419 4.473 4.120 -0.109 0.000 0.304 605 V C -1.107 174.760 176.094 -0.378 0.000 1.042 605 V CA -0.538 61.651 62.300 -0.185 0.000 0.877 605 V CB 1.729 33.486 31.823 -0.111 0.000 0.996 605 V HN 0.793 nan 8.190 nan 0.000 0.425 606 W N 5.602 126.797 121.300 -0.174 0.000 2.261 606 W HA 0.714 5.307 4.660 -0.111 0.000 0.323 606 W C 0.352 176.581 176.519 -0.482 0.000 1.243 606 W CA -0.070 57.087 57.345 -0.314 0.000 1.210 606 W CB 1.079 30.416 29.460 -0.206 0.000 1.149 606 W HN 0.443 nan 8.180 nan 0.000 0.562 607 R N 2.002 122.141 120.500 -0.603 0.000 2.686 607 R HA 0.505 4.779 4.340 -0.109 0.000 0.286 607 R C -1.908 173.779 176.300 -1.021 0.000 0.969 607 R CA -1.214 54.363 56.100 -0.871 0.000 0.898 607 R CB 1.094 30.531 30.300 -1.438 0.000 1.183 607 R HN 0.447 nan 8.270 nan 0.000 0.456 608 Y N 2.803 122.914 120.300 -0.314 0.000 2.373 608 Y HA 0.415 4.899 4.550 -0.111 0.000 0.336 608 Y C -0.824 175.125 175.900 0.082 0.000 0.979 608 Y CA -1.105 56.985 58.100 -0.018 0.000 1.080 608 Y CB 1.874 40.404 38.460 0.117 0.000 1.190 608 Y HN 0.335 nan 8.280 nan 0.000 0.446 609 L N 4.845 126.296 121.223 0.379 0.000 2.265 609 L HA 0.571 4.845 4.340 -0.109 0.000 0.288 609 L C -1.506 175.409 176.870 0.075 0.000 1.058 609 L CA -0.368 54.632 54.840 0.267 0.000 0.809 609 L CB 0.290 42.547 42.059 0.331 0.000 1.179 609 L HN 0.550 nan 8.230 nan 0.000 0.429 610 L N 5.803 126.912 121.223 -0.189 0.000 2.329 610 L HA 0.650 4.924 4.340 -0.109 0.000 0.279 610 L C -0.219 176.576 176.870 -0.125 0.000 1.014 610 L CA -0.232 54.440 54.840 -0.280 0.000 0.814 610 L CB 1.680 43.250 42.059 -0.816 0.000 1.257 610 L HN 0.608 nan 8.230 nan 0.000 0.424 611 R N 2.353 122.886 120.500 0.055 0.000 2.575 611 R HA 0.468 4.742 4.340 -0.109 0.000 0.293 611 R C -0.675 175.591 176.300 -0.056 0.000 0.983 611 R CA -0.885 55.190 56.100 -0.042 0.000 0.887 611 R CB 1.432 31.462 30.300 -0.449 0.000 1.184 611 R HN 0.599 nan 8.270 nan 0.000 0.445 612 R N 2.148 122.405 120.500 -0.405 0.000 2.522 612 R HA -0.043 4.231 4.340 -0.109 0.000 0.284 612 R C -0.994 175.230 176.300 -0.127 0.000 1.032 612 R CA 0.598 56.209 56.100 -0.815 0.000 1.049 612 R CB 0.441 30.293 30.300 -0.746 0.000 0.956 612 R HN 0.504 nan 8.270 nan 0.000 0.422 613 D N 2.962 123.310 120.400 -0.086 0.000 2.405 613 D HA 0.197 4.772 4.640 -0.109 0.000 0.264 613 D C -1.803 174.477 176.300 -0.034 0.000 1.240 613 D CA -0.350 53.666 54.000 0.027 0.000 0.893 613 D CB 0.515 41.332 40.800 0.029 0.000 1.198 613 D HN 0.383 nan 8.370 nan 0.000 0.514 614 D N 2.057 122.426 120.400 -0.051 0.000 2.857 614 D HA 0.071 4.645 4.640 -0.109 0.000 0.227 614 D C 0.634 176.913 176.300 -0.036 0.000 1.192 614 D CA -0.633 53.344 54.000 -0.038 0.000 0.857 614 D CB 2.753 43.518 40.800 -0.058 0.000 1.645 614 D HN 0.138 nan 8.370 nan 0.000 0.482 615 V N 3.051 122.954 119.914 -0.017 0.000 2.427 615 V HA -0.030 4.024 4.120 -0.109 0.000 0.248 615 V C 0.536 176.614 176.094 -0.026 0.000 1.051 615 V CA 1.475 63.765 62.300 -0.017 0.000 1.048 615 V CB -0.157 31.663 31.823 -0.004 0.000 0.666 615 V HN 0.475 nan 8.190 nan 0.000 0.456 616 E N 2.938 123.124 120.200 -0.024 0.000 2.344 616 E HA 0.192 4.477 4.350 -0.109 0.000 0.270 616 E C -2.299 174.246 176.600 -0.092 0.000 1.021 616 E CA -1.624 54.753 56.400 -0.039 0.000 0.887 616 E CB 0.370 30.063 29.700 -0.012 0.000 0.997 616 E HN 0.449 nan 8.360 nan 0.000 0.429 617 P HA -0.014 nan 4.420 nan 0.000 0.269 617 P C -0.814 176.322 177.300 -0.274 0.000 1.209 617 P CA -0.152 62.848 63.100 -0.166 0.000 0.776 617 P CB 0.699 32.322 31.700 -0.129 0.000 0.876 618 A N 4.964 127.510 122.820 -0.456 0.000 2.462 618 A HA 0.270 4.525 4.320 -0.109 0.000 0.243 618 A C -1.296 175.817 177.584 -0.785 0.000 1.076 618 A CA -1.022 50.517 52.037 -0.830 0.000 0.773 618 A CB -0.890 17.194 19.000 -1.526 0.000 1.010 618 A HN 0.374 nan 8.150 nan 0.000 0.493 619 P HA -0.135 nan 4.420 nan 0.000 0.219 619 P C 0.861 178.134 177.300 -0.044 0.000 1.146 619 P CA 1.716 64.710 63.100 -0.177 0.000 0.808 619 P CB -0.032 31.681 31.700 0.022 0.000 0.779 620 W N -0.299 121.061 121.300 0.100 0.000 3.139 620 W HA 0.180 4.792 4.660 -0.080 0.000 0.260 620 W C 0.269 176.841 176.519 0.089 0.000 1.312 620 W CA 0.209 57.620 57.345 0.110 0.000 1.606 620 W CB -1.831 27.750 29.460 0.201 0.000 1.118 620 W HN -0.194 nan 8.180 nan 0.000 0.675 621 T N -2.027 112.426 114.554 -0.169 0.000 2.899 621 T HA 0.324 4.608 4.350 -0.109 0.000 0.284 621 T C 1.136 175.825 174.700 -0.019 0.000 1.004 621 T CA 0.017 62.084 62.100 -0.056 0.000 1.043 621 T CB 1.819 70.587 68.868 -0.166 0.000 1.013 621 T HN 0.050 nan 8.240 nan 0.000 0.518 622 S N 1.320 117.029 115.700 0.015 0.000 2.372 622 S HA -0.184 4.221 4.470 -0.109 0.000 0.227 622 S C 1.956 176.547 174.600 -0.014 0.000 1.044 622 S CA 1.900 60.106 58.200 0.010 0.000 1.050 622 S CB -0.573 62.638 63.200 0.017 0.000 0.901 622 S HN 0.873 nan 8.310 nan 0.000 0.447 623 E N 0.922 121.104 120.200 -0.030 0.000 2.038 623 E HA -0.072 4.212 4.350 -0.109 0.000 0.195 623 E C 2.355 178.921 176.600 -0.058 0.000 1.000 623 E CA 1.237 57.612 56.400 -0.042 0.000 0.803 623 E CB -0.907 28.763 29.700 -0.050 0.000 0.750 623 E HN 0.523 nan 8.360 nan 0.000 0.448 624 G N 0.545 109.287 108.800 -0.096 0.000 2.418 624 G HA2 -0.247 3.648 3.960 -0.109 0.000 0.217 624 G HA3 -0.247 3.648 3.960 -0.109 0.000 0.217 624 G C 1.657 176.521 174.900 -0.059 0.000 1.158 624 G CA 0.911 45.945 45.100 -0.110 0.000 0.771 624 G HN 0.169 nan 8.290 nan 0.000 0.545 625 I N 0.514 121.063 120.570 -0.034 0.000 2.163 625 I HA -0.170 3.935 4.170 -0.109 0.000 0.243 625 I C 2.682 178.793 176.117 -0.010 0.000 1.085 625 I CA 1.700 62.996 61.300 -0.007 0.000 1.347 625 I CB -0.146 37.862 38.000 0.014 0.000 1.044 625 I HN 0.223 nan 8.210 nan 0.000 0.408 626 E N 1.138 121.330 120.200 -0.013 0.000 2.106 626 E HA -0.243 4.041 4.350 -0.109 0.000 0.192 626 E C 2.236 178.828 176.600 -0.015 0.000 0.984 626 E CA 1.294 57.688 56.400 -0.011 0.000 0.806 626 E CB -0.137 29.558 29.700 -0.009 0.000 0.750 626 E HN 0.201 nan 8.360 nan 0.000 0.458 627 R N -0.291 120.197 120.500 -0.021 0.000 2.083 627 R HA -0.098 4.177 4.340 -0.109 0.000 0.237 627 R C 2.360 178.650 176.300 -0.018 0.000 1.137 627 R CA 1.788 57.876 56.100 -0.020 0.000 0.951 627 R CB -0.361 29.923 30.300 -0.027 0.000 0.851 627 R HN 0.133 nan 8.270 nan 0.000 0.434 628 S N 0.174 115.861 115.700 -0.021 0.000 2.370 628 S HA -0.163 4.242 4.470 -0.109 0.000 0.226 628 S C 1.820 176.408 174.600 -0.021 0.000 1.033 628 S CA 1.302 59.488 58.200 -0.022 0.000 1.011 628 S CB -0.287 62.899 63.200 -0.022 0.000 0.852 628 S HN 0.368 nan 8.310 nan 0.000 0.457 629 R N 0.815 121.306 120.500 -0.016 0.000 2.081 629 R HA -0.018 4.256 4.340 -0.109 0.000 0.235 629 R C 2.501 178.794 176.300 -0.013 0.000 1.131 629 R CA 1.252 57.344 56.100 -0.014 0.000 0.960 629 R CB -0.072 30.222 30.300 -0.009 0.000 0.856 629 R HN 0.283 nan 8.270 nan 0.000 0.436 630 R N 0.010 120.502 120.500 -0.012 0.000 2.075 630 R HA -0.012 4.263 4.340 -0.109 0.000 0.232 630 R C 0.619 176.912 176.300 -0.011 0.000 1.126 630 R CA 0.618 56.712 56.100 -0.010 0.000 0.963 630 R CB -0.220 30.075 30.300 -0.008 0.000 0.858 630 R HN 0.130 nan 8.270 nan 0.000 0.435 631 L N 1.481 122.696 121.223 -0.013 0.000 2.699 631 L HA -0.044 4.230 4.340 -0.109 0.000 0.283 631 L C -0.423 176.435 176.870 -0.020 0.000 1.166 631 L CA 0.015 54.847 54.840 -0.014 0.000 1.043 631 L CB -0.116 41.933 42.059 -0.016 0.000 1.369 631 L HN 0.298 nan 8.230 nan 0.000 0.462 632 C N 0.000 119.291 119.300 -0.016 0.000 2.653 632 C HA 0.000 4.394 4.460 -0.109 0.000 0.325 632 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 632 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 632 C HN 0.000 nan 8.230 nan 0.000 0.568