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 1z0t_1_A DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.453 176.600 -0.245 0.000 0.988 417 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 417 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 418 L N 4.362 125.431 121.223 -0.258 0.000 2.567 418 L HA 0.385 4.725 4.340 0.000 0.000 0.225 418 L C -0.386 176.559 176.870 0.125 0.000 1.119 418 L CA 0.665 55.507 54.840 0.005 0.000 0.871 418 L CB -0.237 41.933 42.059 0.184 0.000 1.036 418 L HN 0.542 nan 8.230 nan 0.000 0.459 419 F N -2.731 117.248 119.950 0.048 0.000 2.675 419 F HA 0.671 5.198 4.527 0.000 0.000 0.324 419 F C -0.463 175.345 175.800 0.013 0.000 1.106 419 F CA -1.835 56.185 58.000 0.033 0.000 0.970 419 F CB 0.657 39.678 39.000 0.034 0.000 1.385 419 F HN -0.372 nan 8.300 nan 0.000 0.489 420 I N 0.530 121.244 120.570 0.241 0.000 2.525 420 I HA 0.398 4.569 4.170 0.000 0.000 0.301 420 I C 0.442 176.672 176.117 0.188 0.000 0.992 420 I CA -0.638 60.729 61.300 0.111 0.000 1.162 420 I CB 2.355 40.386 38.000 0.053 0.000 1.332 420 I HN 0.899 nan 8.210 nan 0.000 0.458 421 T N -1.175 113.445 114.554 0.110 0.000 3.040 421 T HA 0.356 4.706 4.350 0.000 0.000 0.266 421 T C 0.402 175.111 174.700 0.014 0.000 1.005 421 T CA -0.129 62.033 62.100 0.103 0.000 0.906 421 T CB 0.330 69.280 68.868 0.137 0.000 1.082 421 T HN 0.531 nan 8.240 nan 0.000 0.531 422 E N 0.190 120.383 120.200 -0.011 0.000 2.445 422 E HA 0.552 4.902 4.350 0.000 0.000 0.273 422 E C -0.026 176.531 176.600 -0.073 0.000 0.961 422 E CA -0.445 55.927 56.400 -0.047 0.000 0.807 422 E CB 2.284 31.973 29.700 -0.019 0.000 1.362 422 E HN 0.442 nan 8.360 nan 0.000 0.453 423 G N 0.134 108.879 108.800 -0.090 0.000 2.880 423 G HA2 -0.272 3.688 3.960 0.000 0.000 0.617 423 G HA3 -0.272 3.688 3.960 0.000 0.000 0.617 423 G C -1.263 173.554 174.900 -0.139 0.000 1.493 423 G CA -0.390 44.684 45.100 -0.043 0.000 0.916 423 G HN 0.348 nan 8.290 nan 0.000 0.553 424 Y N 0.556 120.866 120.300 0.017 0.000 2.360 424 Y HA 0.607 5.158 4.550 0.000 0.000 0.337 424 Y C 0.597 176.506 175.900 0.015 0.000 1.039 424 Y CA -0.566 57.544 58.100 0.016 0.000 1.109 424 Y CB 1.904 40.372 38.460 0.013 0.000 1.201 424 Y HN 0.459 nan 8.280 nan 0.000 0.458 425 E N 1.927 122.220 120.200 0.156 0.000 2.248 425 E HA 0.300 4.650 4.350 0.000 0.000 0.267 425 E C -1.007 175.648 176.600 0.091 0.000 0.877 425 E CA -0.942 55.518 56.400 0.100 0.000 0.759 425 E CB 2.648 32.383 29.700 0.058 0.000 1.182 425 E HN 0.335 nan 8.360 nan 0.000 0.418 426 V N 1.694 121.649 119.914 0.068 0.000 2.509 426 V HA 0.142 4.262 4.120 0.000 0.000 0.297 426 V C 1.417 177.534 176.094 0.038 0.000 1.014 426 V CA 1.476 63.806 62.300 0.051 0.000 1.127 426 V CB -0.066 31.778 31.823 0.035 0.000 0.925 426 V HN 0.976 nan 8.190 nan 0.000 0.480 427 G N 4.357 113.179 108.800 0.037 0.000 2.221 427 G HA2 -0.219 3.741 3.960 0.000 0.000 0.265 427 G HA3 -0.219 3.741 3.960 0.000 0.000 0.265 427 G C 0.054 174.959 174.900 0.008 0.000 1.041 427 G CA -0.185 44.928 45.100 0.021 0.000 0.807 427 G HN 0.587 nan 8.290 nan 0.000 0.502 428 R N -0.792 119.718 120.500 0.017 0.000 2.532 428 R HA 0.690 5.030 4.340 0.000 0.000 0.297 428 R C -0.655 175.648 176.300 0.006 0.000 0.984 428 R CA -0.632 55.472 56.100 0.006 0.000 0.884 428 R CB 2.232 32.545 30.300 0.023 0.000 1.182 428 R HN 0.224 nan 8.270 nan 0.000 0.442 429 V N 2.387 122.294 119.914 -0.013 0.000 2.962 429 V HA 0.371 4.491 4.120 0.000 0.000 0.313 429 V C -0.426 175.651 176.094 -0.029 0.000 1.099 429 V CA -1.085 61.205 62.300 -0.016 0.000 0.971 429 V CB 2.766 34.578 31.823 -0.019 0.000 1.028 429 V HN 0.560 nan 8.190 nan 0.000 0.430 430 N N 2.836 121.511 118.700 -0.042 0.000 2.469 430 N HA 0.366 5.106 4.740 0.000 0.000 0.239 430 N C 0.355 175.810 175.510 -0.091 0.000 1.053 430 N CA 0.091 53.092 53.050 -0.081 0.000 0.937 430 N CB 1.668 40.078 38.487 -0.128 0.000 1.163 430 N HN 0.917 nan 8.380 nan 0.000 0.509 431 G N 0.998 109.750 108.800 -0.079 0.000 2.631 431 G HA2 0.470 4.430 3.960 0.000 0.000 0.271 431 G HA3 0.470 4.430 3.960 0.000 0.000 0.271 431 G C -0.282 174.554 174.900 -0.107 0.000 1.302 431 G CA -0.288 44.771 45.100 -0.068 0.000 1.002 431 G HN 0.443 nan 8.290 nan 0.000 0.519 432 L N -0.631 120.539 121.223 -0.088 0.000 2.422 432 L HA 0.720 5.060 4.340 0.000 0.000 0.264 432 L C 0.136 176.959 176.870 -0.079 0.000 0.984 432 L CA -0.769 54.013 54.840 -0.097 0.000 0.819 432 L CB 2.130 44.138 42.059 -0.085 0.000 1.330 432 L HN 0.824 nan 8.230 nan 0.000 0.410 433 A N 1.563 124.338 122.820 -0.076 0.000 2.534 433 A HA 0.881 5.201 4.320 0.000 0.000 0.300 433 A C -1.411 176.151 177.584 -0.036 0.000 1.223 433 A CA -0.440 51.560 52.037 -0.062 0.000 0.666 433 A CB 1.842 20.787 19.000 -0.091 0.000 1.316 433 A HN 0.549 nan 8.150 nan 0.000 0.468 434 V N -1.140 118.759 119.914 -0.025 0.000 2.769 434 V HA 0.874 4.994 4.120 0.000 0.000 0.312 434 V C -0.641 175.459 176.094 0.010 0.000 1.061 434 V CA -0.713 61.583 62.300 -0.006 0.000 0.931 434 V CB 1.175 32.992 31.823 -0.010 0.000 1.010 434 V HN 1.052 nan 8.190 nan 0.000 0.433 435 I N 2.175 122.759 120.570 0.025 0.000 2.433 435 I HA 0.953 5.123 4.170 0.000 0.000 0.292 435 I C 0.952 177.080 176.117 0.020 0.000 1.001 435 I CA -0.059 61.262 61.300 0.035 0.000 1.119 435 I CB 1.114 39.147 38.000 0.054 0.000 1.289 435 I HN 1.298 nan 8.210 nan 0.000 0.438 436 G N 5.395 114.203 108.800 0.014 0.000 2.596 436 G HA2 -0.311 3.649 3.960 0.000 0.000 0.295 436 G HA3 -0.311 3.649 3.960 0.000 0.000 0.295 436 G C 0.278 175.180 174.900 0.003 0.000 1.240 436 G CA 0.743 45.848 45.100 0.007 0.000 0.985 436 G HN 1.081 nan 8.290 nan 0.000 0.555 437 E N -0.028 120.173 120.200 0.001 0.000 2.736 437 E HA 0.565 4.915 4.350 0.000 0.000 0.208 437 E C 0.635 177.233 176.600 -0.004 0.000 0.996 437 E CA 0.380 56.779 56.400 -0.003 0.000 1.104 437 E CB 0.334 30.032 29.700 -0.004 0.000 1.111 437 E HN 0.893 nan 8.360 nan 0.000 0.455 438 S N -0.068 115.632 115.700 -0.001 0.000 4.189 438 S HA 0.597 5.067 4.470 0.000 0.000 0.273 438 S C -0.221 174.380 174.600 0.001 0.000 1.014 438 S CA -0.515 57.683 58.200 -0.003 0.000 1.236 438 S CB -0.246 62.952 63.200 -0.004 0.000 1.789 438 S HN 0.800 nan 8.310 nan 0.000 0.553 439 A N 0.632 123.454 122.820 0.004 0.000 1.609 439 A HA 0.314 4.634 4.320 0.000 0.000 0.335 439 A C 0.655 178.245 177.584 0.010 0.000 1.347 439 A CA 0.752 52.795 52.037 0.011 0.000 1.552 439 A CB -1.514 17.498 19.000 0.020 0.000 0.694 439 A HN 2.004 nan 8.150 nan 0.000 0.192 440 G N 1.407 110.211 108.800 0.006 0.000 2.537 440 G HA2 0.690 4.651 3.960 0.000 0.000 0.273 440 G HA3 0.690 4.651 3.960 0.000 0.000 0.273 440 G C 0.232 175.139 174.900 0.012 0.000 1.189 440 G CA -0.081 45.018 45.100 -0.003 0.000 0.881 440 G HN 1.918 nan 8.290 nan 0.000 0.535 441 I N -1.553 119.018 120.570 0.002 0.000 2.828 441 I HA 0.573 4.744 4.170 0.000 0.000 0.302 441 I C -0.359 175.716 176.117 -0.070 0.000 1.101 441 I CA -1.146 60.163 61.300 0.014 0.000 1.031 441 I CB 1.480 39.546 38.000 0.111 0.000 1.231 441 I HN 0.243 nan 8.210 nan 0.000 0.427 442 V N 4.353 124.170 119.914 -0.161 0.000 2.715 442 V HA 0.166 4.286 4.120 0.000 0.000 0.299 442 V C 0.044 176.023 176.094 -0.191 0.000 1.054 442 V CA -0.320 61.772 62.300 -0.347 0.000 1.077 442 V CB 1.118 32.365 31.823 -0.960 0.000 0.972 442 V HN 0.570 nan 8.190 nan 0.000 0.484 443 L N 8.332 129.444 121.223 -0.185 0.000 2.433 443 L HA 0.578 4.918 4.340 0.000 0.000 0.256 443 L C -2.376 174.442 176.870 -0.086 0.000 1.063 443 L CA -2.080 52.647 54.840 -0.189 0.000 0.922 443 L CB 1.304 43.218 42.059 -0.242 0.000 1.238 443 L HN 0.436 nan 8.230 nan 0.000 0.466 444 P HA 0.448 nan 4.420 nan 0.000 0.281 444 P C -0.911 176.384 177.300 -0.008 0.000 1.249 444 P CA -0.257 62.861 63.100 0.030 0.000 0.810 444 P CB 1.832 33.627 31.700 0.159 0.000 1.008 445 I N 2.397 122.922 120.570 -0.075 0.000 2.619 445 I HA 0.423 4.593 4.170 0.000 0.000 0.292 445 I C 0.301 176.344 176.117 -0.123 0.000 1.100 445 I CA -1.324 59.855 61.300 -0.201 0.000 1.043 445 I CB 2.177 40.016 38.000 -0.270 0.000 1.239 445 I HN 0.178 nan 8.210 nan 0.000 0.420 446 I N 1.836 122.332 120.570 -0.124 0.000 2.437 446 I HA 0.858 5.028 4.170 0.000 0.000 0.298 446 I C -0.073 175.990 176.117 -0.091 0.000 0.984 446 I CA -0.471 60.786 61.300 -0.072 0.000 1.214 446 I CB 1.416 39.395 38.000 -0.035 0.000 1.365 446 I HN 0.651 nan 8.210 nan 0.000 0.469 447 A N 4.946 127.737 122.820 -0.048 0.000 2.311 447 A HA 0.799 5.119 4.320 0.000 0.000 0.334 447 A C -0.352 177.250 177.584 0.030 0.000 1.139 447 A CA -0.524 51.504 52.037 -0.014 0.000 0.830 447 A CB 1.223 20.217 19.000 -0.009 0.000 1.234 447 A HN 0.866 nan 8.150 nan 0.000 0.483 448 E N -0.807 119.449 120.200 0.093 0.000 2.383 448 E HA 0.554 4.904 4.350 0.000 0.000 0.275 448 E C -1.377 175.352 176.600 0.214 0.000 0.918 448 E CA -0.840 55.618 56.400 0.097 0.000 0.764 448 E CB 2.567 32.269 29.700 0.002 0.000 1.252 448 E HN 0.747 nan 8.360 nan 0.000 0.449 449 V N -1.320 118.682 119.914 0.147 0.000 2.735 449 V HA 0.893 5.013 4.120 0.000 0.000 0.310 449 V C -0.539 175.640 176.094 0.142 0.000 1.061 449 V CA -0.544 61.858 62.300 0.170 0.000 0.913 449 V CB 1.562 33.436 31.823 0.086 0.000 1.005 449 V HN 0.825 nan 8.190 nan 0.000 0.428 450 T N 1.493 116.161 114.554 0.190 0.000 2.903 450 T HA 0.778 5.128 4.350 0.000 0.000 0.299 450 T C -2.894 171.861 174.700 0.092 0.000 1.093 450 T CA -1.780 60.394 62.100 0.124 0.000 1.002 450 T CB 2.177 71.131 68.868 0.142 0.000 1.127 450 T HN 0.757 nan 8.240 nan 0.000 0.488 451 P HA 0.274 nan 4.420 nan 0.000 0.279 451 P C 0.473 177.796 177.300 0.038 0.000 1.282 451 P CA -0.481 62.642 63.100 0.038 0.000 0.788 451 P CB 0.795 32.511 31.700 0.026 0.000 1.139 452 S N -1.660 114.053 115.700 0.022 0.000 2.559 452 S HA 0.109 4.579 4.470 0.000 0.000 0.226 452 S C 1.161 175.769 174.600 0.014 0.000 1.000 452 S CA -0.379 57.831 58.200 0.017 0.000 0.948 452 S CB -0.542 62.660 63.200 0.003 0.000 0.870 452 S HN 0.313 nan 8.310 nan 0.000 0.497 458 G N 2.286 111.077 108.800 -0.015 0.000 2.432 458 G HA2 0.406 4.367 3.960 0.000 0.000 0.239 458 G HA3 0.406 4.367 3.960 0.000 0.000 0.239 458 G C -0.264 174.614 174.900 -0.036 0.000 1.291 458 G CA 0.042 45.126 45.100 -0.026 0.000 0.863 458 G HN 0.102 nan 8.290 nan 0.000 0.560 459 R N 0.069 120.534 120.500 -0.059 0.000 2.892 459 R HA 0.613 4.953 4.340 0.000 0.000 0.265 459 R C -1.113 175.131 176.300 -0.094 0.000 1.025 459 R CA -0.922 55.142 56.100 -0.060 0.000 0.982 459 R CB 2.339 32.609 30.300 -0.050 0.000 1.185 459 R HN 0.307 nan 8.270 nan 0.000 0.484 460 V N 2.612 122.487 119.914 -0.066 0.000 2.384 460 V HA 0.401 4.521 4.120 0.000 0.000 0.287 460 V C -0.486 175.577 176.094 -0.052 0.000 1.020 460 V CA -0.561 61.697 62.300 -0.070 0.000 0.850 460 V CB 1.388 33.195 31.823 -0.027 0.000 0.987 460 V HN 0.549 nan 8.190 nan 0.000 0.436 461 I N 4.860 125.382 120.570 -0.080 0.000 2.371 461 I HA 0.742 4.912 4.170 0.000 0.000 0.282 461 I C 0.216 176.356 176.117 0.039 0.000 1.031 461 I CA 0.119 61.408 61.300 -0.019 0.000 1.180 461 I CB 1.268 39.252 38.000 -0.028 0.000 1.336 461 I HN 0.722 nan 8.210 nan 0.000 0.467 462 A N 4.172 127.031 122.820 0.065 0.000 2.517 462 A HA 0.798 5.118 4.320 0.000 0.000 0.297 462 A C -0.215 177.441 177.584 0.119 0.000 1.050 462 A CA -0.557 51.547 52.037 0.112 0.000 0.694 462 A CB 1.320 20.413 19.000 0.155 0.000 1.277 462 A HN 0.547 nan 8.150 nan 0.000 0.400 463 T N -0.650 113.987 114.554 0.138 0.000 2.876 463 T HA 0.967 5.317 4.350 0.000 0.000 0.277 463 T C 0.665 175.453 174.700 0.146 0.000 0.997 463 T CA -0.205 61.965 62.100 0.117 0.000 0.966 463 T CB 1.223 70.150 68.868 0.097 0.000 1.312 463 T HN 2.694 nan 8.240 nan 0.000 0.598 464 G N 0.214 109.074 108.800 0.100 0.000 2.592 464 G HA2 -0.034 3.926 3.960 0.000 0.000 0.684 464 G HA3 -0.034 3.926 3.960 0.000 0.000 0.684 464 G C 0.020 174.937 174.900 0.028 0.000 1.291 464 G CA -0.325 44.827 45.100 0.086 0.000 0.891 464 G HN 0.695 nan 8.290 nan 0.000 0.544 465 R N -0.515 119.985 120.500 -0.001 0.000 2.193 465 R HA 0.122 4.462 4.340 0.000 0.000 0.229 465 R C 2.078 178.312 176.300 -0.111 0.000 1.110 465 R CA 1.209 57.285 56.100 -0.039 0.000 0.988 465 R CB -0.506 29.777 30.300 -0.028 0.000 0.871 465 R HN 0.458 nan 8.270 nan 0.000 0.458 466 L N 1.577 122.665 121.223 -0.225 0.000 2.872 466 L HA 0.164 4.505 4.340 0.000 0.000 0.245 466 L C 1.526 178.267 176.870 -0.215 0.000 1.211 466 L CA -0.089 54.498 54.840 -0.421 0.000 1.013 466 L CB 0.019 41.393 42.059 -1.142 0.000 1.326 466 L HN 0.260 nan 8.230 nan 0.000 0.525 467 Q N -0.722 119.064 119.800 -0.023 0.000 2.354 467 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 467 Q C 1.083 177.129 176.000 0.077 0.000 0.933 467 Q CA 0.398 56.269 55.803 0.113 0.000 0.901 467 Q CB 0.063 28.865 28.738 0.106 0.000 1.007 467 Q HN 0.509 nan 8.270 nan 0.000 0.495 468 E N 1.258 121.474 120.200 0.027 0.000 2.038 468 E HA -0.185 4.165 4.350 0.000 0.000 0.195 468 E C 2.013 178.634 176.600 0.034 0.000 1.000 468 E CA 1.241 57.654 56.400 0.022 0.000 0.803 468 E CB -0.111 29.590 29.700 0.002 0.000 0.750 468 E HN 0.316 nan 8.360 nan 0.000 0.448 469 I N 1.538 122.121 120.570 0.023 0.000 2.113 469 I HA -0.311 3.859 4.170 0.000 0.000 0.242 469 I C 2.618 178.800 176.117 0.108 0.000 1.064 469 I CA 1.538 62.864 61.300 0.043 0.000 1.320 469 I CB -1.576 36.423 38.000 -0.002 0.000 1.028 469 I HN 0.059 nan 8.210 nan 0.000 0.406 470 A N 0.820 123.758 122.820 0.198 0.000 1.917 470 A HA -0.244 4.076 4.320 0.000 0.000 0.219 470 A C 2.421 180.067 177.584 0.104 0.000 1.182 470 A CA 1.779 53.947 52.037 0.217 0.000 0.633 470 A CB -0.629 18.552 19.000 0.302 0.000 0.819 470 A HN 0.431 nan 8.150 nan 0.000 0.448 471 R N -0.782 119.767 120.500 0.082 0.000 2.115 471 R HA -0.114 4.226 4.340 0.000 0.000 0.230 471 R C 2.248 178.570 176.300 0.037 0.000 1.111 471 R CA 1.345 57.473 56.100 0.046 0.000 0.976 471 R CB -0.301 30.020 30.300 0.035 0.000 0.870 471 R HN 0.813 nan 8.270 nan 0.000 0.445 472 E N 1.068 121.293 120.200 0.042 0.000 2.028 472 E HA -0.126 4.224 4.350 0.000 0.000 0.190 472 E C 2.058 178.680 176.600 0.037 0.000 0.984 472 E CA 0.863 57.283 56.400 0.033 0.000 0.800 472 E CB -0.028 29.689 29.700 0.028 0.000 0.758 472 E HN 0.269 nan 8.360 nan 0.000 0.448 473 A N 0.877 123.726 122.820 0.048 0.000 1.869 473 A HA -0.236 4.085 4.320 0.000 0.000 0.218 473 A C 2.406 180.015 177.584 0.041 0.000 1.203 473 A CA 2.257 54.323 52.037 0.047 0.000 0.638 473 A CB -1.147 17.889 19.000 0.061 0.000 0.831 473 A HN 0.253 nan 8.150 nan 0.000 0.450 474 V N -0.360 119.576 119.914 0.037 0.000 2.720 474 V HA -0.243 3.877 4.120 0.000 0.000 0.256 474 V C 2.427 178.537 176.094 0.027 0.000 1.082 474 V CA 2.041 64.359 62.300 0.029 0.000 1.101 474 V CB -0.801 31.034 31.823 0.019 0.000 0.693 474 V HN 0.717 nan 8.190 nan 0.000 0.479 475 M N 0.044 119.660 119.600 0.026 0.000 2.510 475 M HA 0.046 4.526 4.480 0.000 0.000 0.256 475 M C 1.611 177.925 176.300 0.024 0.000 1.132 475 M CA 0.946 56.258 55.300 0.020 0.000 1.105 475 M CB -0.083 32.526 32.600 0.015 0.000 1.375 475 M HN 0.323 nan 8.290 nan 0.000 0.477 476 N N 0.143 118.862 118.700 0.032 0.000 2.333 476 N HA -0.058 4.682 4.740 0.000 0.000 0.178 476 N C 1.615 177.158 175.510 0.054 0.000 1.018 476 N CA 0.799 53.873 53.050 0.039 0.000 0.882 476 N CB -0.358 38.153 38.487 0.040 0.000 0.984 476 N HN 0.141 nan 8.380 nan 0.000 0.434 477 V N 0.659 120.608 119.914 0.058 0.000 2.392 477 V HA -0.233 3.887 4.120 0.000 0.000 0.249 477 V C 1.957 178.094 176.094 0.071 0.000 1.059 477 V CA 1.629 63.974 62.300 0.076 0.000 1.051 477 V CB -0.501 31.363 31.823 0.068 0.000 0.658 477 V HN 0.283 nan 8.190 nan 0.000 0.455 478 S N -0.030 115.696 115.700 0.043 0.000 2.359 478 S HA -0.208 4.263 4.470 0.000 0.000 0.224 478 S C 2.084 176.693 174.600 0.015 0.000 1.035 478 S CA 1.611 59.827 58.200 0.026 0.000 1.018 478 S CB -0.458 62.749 63.200 0.012 0.000 0.876 478 S HN 0.739 nan 8.310 nan 0.000 0.448 479 A N 1.585 124.412 122.820 0.012 0.000 1.898 479 A HA 0.096 4.416 4.320 0.000 0.000 0.214 479 A C 2.068 179.632 177.584 -0.034 0.000 1.183 479 A CA 0.823 52.847 52.037 -0.020 0.000 0.622 479 A CB -0.606 18.387 19.000 -0.011 0.000 0.824 479 A HN 0.467 nan 8.150 nan 0.000 0.444 480 I N 0.870 121.468 120.570 0.046 0.000 2.127 480 I HA -0.239 3.931 4.170 0.000 0.000 0.241 480 I C 2.244 178.451 176.117 0.149 0.000 1.075 480 I CA 2.617 64.004 61.300 0.145 0.000 1.334 480 I CB -0.746 37.418 38.000 0.273 0.000 1.040 480 I HN 0.424 nan 8.210 nan 0.000 0.405 481 I N 1.286 121.930 120.570 0.122 0.000 2.113 481 I HA -0.292 3.878 4.170 0.000 0.000 0.238 481 I C 2.599 178.706 176.117 -0.017 0.000 1.070 481 I CA 2.164 63.519 61.300 0.092 0.000 1.332 481 I CB -1.021 37.030 38.000 0.086 0.000 1.044 481 I HN 0.209 nan 8.210 nan 0.000 0.402 482 K N 0.834 121.208 120.400 -0.043 0.000 2.097 482 K HA -0.339 3.982 4.320 0.000 0.000 0.214 482 K C 2.361 178.858 176.600 -0.172 0.000 1.052 482 K CA 2.476 58.712 56.287 -0.086 0.000 0.932 482 K CB -0.366 32.090 32.500 -0.074 0.000 0.716 482 K HN 0.492 nan 8.250 nan 0.000 0.455 483 K N -1.046 119.170 120.400 -0.306 0.000 2.209 483 K HA -0.164 4.156 4.320 0.000 0.000 0.204 483 K C 1.493 177.703 176.600 -0.650 0.000 1.048 483 K CA 1.547 57.502 56.287 -0.553 0.000 0.940 483 K CB 0.071 32.044 32.500 -0.879 0.000 0.729 483 K HN 0.229 nan 8.250 nan 0.000 0.451 484 Y N -2.182 118.002 120.300 -0.193 0.000 2.638 484 Y HA 0.112 4.662 4.550 0.000 0.000 0.275 484 Y C 2.094 177.826 175.900 -0.280 0.000 1.122 484 Y CA 0.293 58.206 58.100 -0.311 0.000 1.266 484 Y CB 0.211 38.275 38.460 -0.661 0.000 1.317 484 Y HN -0.139 nan 8.280 nan 0.000 0.501 485 T N -1.099 113.409 114.554 -0.077 0.000 3.044 485 T HA 0.256 4.606 4.350 0.000 0.000 0.250 485 T C 1.835 176.506 174.700 -0.048 0.000 1.081 485 T CA 0.990 63.051 62.100 -0.066 0.000 1.040 485 T CB -0.390 68.451 68.868 -0.046 0.000 0.962 485 T HN 0.623 nan 8.240 nan 0.000 0.506 486 G N 2.010 110.773 108.800 -0.061 0.000 2.609 486 G HA2 -0.333 3.627 3.960 0.000 0.000 0.235 486 G HA3 -0.333 3.627 3.960 0.000 0.000 0.235 486 G C 0.389 175.269 174.900 -0.034 0.000 1.177 486 G CA 0.187 45.258 45.100 -0.048 0.000 0.707 486 G HN 0.513 nan 8.290 nan 0.000 0.513 487 R N 1.776 122.263 120.500 -0.022 0.000 2.583 487 R HA 0.319 4.660 4.340 0.000 0.000 0.274 487 R C -0.053 176.239 176.300 -0.014 0.000 0.998 487 R CA 0.823 56.917 56.100 -0.011 0.000 1.081 487 R CB 0.332 30.633 30.300 0.001 0.000 0.940 487 R HN 0.443 nan 8.270 nan 0.000 0.413 488 D N 2.157 122.551 120.400 -0.011 0.000 2.299 488 D HA 0.227 4.867 4.640 0.000 0.000 0.243 488 D C 0.380 176.678 176.300 -0.004 0.000 0.982 488 D CA -0.473 53.520 54.000 -0.012 0.000 0.924 488 D CB 1.293 42.084 40.800 -0.015 0.000 1.238 488 D HN 0.407 nan 8.370 nan 0.000 0.484 489 I N 1.168 121.736 120.570 -0.004 0.000 4.327 489 I HA -0.082 4.088 4.170 0.000 0.000 0.331 489 I C 1.805 177.917 176.117 -0.008 0.000 1.348 489 I CA 0.013 61.311 61.300 -0.002 0.000 1.152 489 I CB 0.420 38.421 38.000 0.002 0.000 1.151 489 I HN 0.218 nan 8.210 nan 0.000 0.410 490 S N 2.068 117.762 115.700 -0.009 0.000 2.353 490 S HA -0.195 4.275 4.470 0.000 0.000 0.222 490 S C 1.422 176.017 174.600 -0.009 0.000 1.035 490 S CA 1.832 60.026 58.200 -0.010 0.000 1.025 490 S CB -0.629 62.565 63.200 -0.010 0.000 0.902 490 S HN 0.601 nan 8.310 nan 0.000 0.440 491 N N 0.871 119.568 118.700 -0.006 0.000 2.471 491 N HA 0.042 4.782 4.740 0.000 0.000 0.205 491 N C -0.183 175.328 175.510 0.000 0.000 1.251 491 N CA 0.301 53.350 53.050 -0.003 0.000 0.843 491 N CB -0.117 38.369 38.487 -0.002 0.000 1.044 491 N HN 0.404 nan 8.380 nan 0.000 0.461 492 M N 0.639 120.237 119.600 -0.004 0.000 2.457 492 M HA 0.246 4.726 4.480 0.000 0.000 0.300 492 M C -1.348 174.935 176.300 -0.029 0.000 1.141 492 M CA -0.747 54.552 55.300 -0.002 0.000 0.901 492 M CB 2.414 35.018 32.600 0.007 0.000 1.687 492 M HN -0.124 nan 8.290 nan 0.000 0.449 493 D N 2.106 122.480 120.400 -0.043 0.000 2.264 493 D HA 0.376 5.016 4.640 0.000 0.000 0.250 493 D C -0.863 175.297 176.300 -0.234 0.000 1.113 493 D CA -0.035 53.872 54.000 -0.155 0.000 0.871 493 D CB 1.937 42.612 40.800 -0.208 0.000 1.167 493 D HN 0.173 nan 8.370 nan 0.000 0.447 494 V N 3.975 123.728 119.914 -0.268 0.000 2.398 494 V HA 0.181 4.301 4.120 0.000 0.000 0.286 494 V C -0.025 175.873 176.094 -0.327 0.000 1.026 494 V CA -0.738 61.432 62.300 -0.216 0.000 0.868 494 V CB 1.356 33.138 31.823 -0.069 0.000 0.982 494 V HN 0.476 nan 8.190 nan 0.000 0.443 495 H N 5.696 124.763 119.070 -0.004 0.000 2.541 495 H HA 0.586 5.143 4.556 0.000 0.000 0.316 495 H C -0.781 174.529 175.328 -0.030 0.000 1.043 495 H CA -0.377 55.666 56.048 -0.008 0.000 1.232 495 H CB 1.892 31.652 29.762 -0.004 0.000 1.406 495 H HN 0.446 nan 8.280 nan 0.000 0.469 496 I N 2.727 123.328 120.570 0.051 0.000 2.569 496 I HA 0.198 4.368 4.170 0.000 0.000 0.296 496 I C -0.399 175.667 176.117 -0.084 0.000 1.028 496 I CA -0.551 60.717 61.300 -0.054 0.000 1.082 496 I CB 2.265 40.197 38.000 -0.113 0.000 1.264 496 I HN 0.419 nan 8.210 nan 0.000 0.429 497 Q N 4.927 124.614 119.800 -0.189 0.000 2.323 497 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 497 Q C -1.491 174.272 176.000 -0.395 0.000 1.048 497 Q CA -0.743 54.971 55.803 -0.149 0.000 0.792 497 Q CB 2.636 31.372 28.738 -0.003 0.000 1.280 497 Q HN 0.400 nan 8.270 nan 0.000 0.441 498 F N 1.662 121.661 119.950 0.081 0.000 2.494 498 F HA 0.096 4.623 4.527 0.000 0.000 0.351 498 F C 0.371 176.303 175.800 0.220 0.000 1.205 498 F CA -0.576 57.485 58.000 0.101 0.000 1.125 498 F CB 0.207 39.252 39.000 0.075 0.000 1.268 498 F HN 0.223 nan 8.300 nan 0.000 0.593 499 V N 4.548 124.591 119.914 0.215 0.000 2.479 499 V HA 0.326 4.446 4.120 0.000 0.000 0.284 499 V C 0.876 177.216 176.094 0.410 0.000 0.981 499 V CA 0.813 63.255 62.300 0.237 0.000 1.139 499 V CB -0.942 30.978 31.823 0.161 0.000 0.947 499 V HN 1.076 nan 8.190 nan 0.000 0.468 500 G N 4.302 113.281 108.800 0.297 0.000 2.362 500 G HA2 0.043 4.003 3.960 0.000 0.000 0.517 500 G HA3 0.043 4.003 3.960 0.000 0.000 0.517 500 G C -0.427 174.424 174.900 -0.082 0.000 1.256 500 G CA -0.235 44.923 45.100 0.097 0.000 1.027 500 G HN 0.801 nan 8.290 nan 0.000 0.491 501 T N -0.100 114.083 114.554 -0.619 0.000 2.928 501 T HA 0.604 4.954 4.350 0.000 0.000 0.296 501 T C -1.458 172.835 174.700 -0.677 0.000 1.000 501 T CA -0.218 61.647 62.100 -0.392 0.000 0.989 501 T CB 0.852 69.618 68.868 -0.170 0.000 1.005 501 T HN 0.633 nan 8.240 nan 0.000 0.442 502 Y N 2.692 122.998 120.300 0.010 0.000 2.553 502 Y HA 0.407 4.957 4.550 0.000 0.000 0.369 502 Y C 0.796 176.673 175.900 -0.038 0.000 0.964 502 Y CA -0.791 57.298 58.100 -0.018 0.000 1.156 502 Y CB 0.584 39.010 38.460 -0.057 0.000 1.218 502 Y HN 0.540 nan 8.280 nan 0.000 0.630 503 E N -0.502 119.710 120.200 0.020 0.000 2.250 503 E HA 0.443 4.793 4.350 0.000 0.000 0.269 503 E C 0.899 177.514 176.600 0.026 0.000 1.018 503 E CA 0.183 56.594 56.400 0.018 0.000 0.873 503 E CB 1.352 31.046 29.700 -0.010 0.000 1.134 503 E HN 0.636 nan 8.360 nan 0.000 0.403 504 G N 0.675 109.484 108.800 0.015 0.000 2.228 504 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 504 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 504 G C 0.242 175.154 174.900 0.020 0.000 0.976 504 G CA 0.630 45.739 45.100 0.015 0.000 0.636 504 G HN 0.329 nan 8.290 nan 0.000 0.542 505 V N 1.678 121.612 119.914 0.034 0.000 2.439 505 V HA 0.514 4.634 4.120 0.000 0.000 0.282 505 V C 0.197 176.277 176.094 -0.024 0.000 1.039 505 V CA -0.802 61.513 62.300 0.024 0.000 0.913 505 V CB 1.651 33.516 31.823 0.070 0.000 0.983 505 V HN 0.378 nan 8.190 nan 0.000 0.460 506 E N 3.270 123.449 120.200 -0.036 0.000 2.179 506 E HA 0.565 4.916 4.350 0.000 0.000 0.275 506 E C 0.176 176.730 176.600 -0.077 0.000 0.945 506 E CA -0.492 55.874 56.400 -0.057 0.000 0.792 506 E CB 2.369 32.046 29.700 -0.039 0.000 1.125 506 E HN 0.742 nan 8.360 nan 0.000 0.397 507 G N 1.955 110.690 108.800 -0.108 0.000 2.547 507 G HA2 0.189 4.149 3.960 0.000 0.000 0.291 507 G HA3 0.189 4.149 3.960 0.000 0.000 0.291 507 G C -0.328 174.536 174.900 -0.060 0.000 1.211 507 G CA -0.516 44.521 45.100 -0.106 0.000 0.950 507 G HN 0.398 nan 8.290 nan 0.000 0.504 508 D N -0.146 120.230 120.400 -0.040 0.000 2.283 508 D HA 0.300 4.940 4.640 0.000 0.000 0.248 508 D C 0.420 176.713 176.300 -0.012 0.000 1.072 508 D CA -0.042 53.944 54.000 -0.023 0.000 0.929 508 D CB 1.414 42.203 40.800 -0.018 0.000 1.182 508 D HN 0.168 nan 8.370 nan 0.000 0.433 509 S N 0.342 116.038 115.700 -0.007 0.000 2.573 509 S HA 0.180 4.650 4.470 0.000 0.000 0.297 509 S C 0.724 175.331 174.600 0.012 0.000 1.280 509 S CA 0.154 58.354 58.200 0.001 0.000 1.061 509 S CB 0.361 63.562 63.200 0.002 0.000 0.812 509 S HN 0.622 nan 8.310 nan 0.000 0.500 510 A N 3.016 125.849 122.820 0.021 0.000 2.462 510 A HA -0.151 4.170 4.320 0.000 0.000 0.294 510 A C 0.912 178.515 177.584 0.032 0.000 1.461 510 A CA 0.610 52.666 52.037 0.032 0.000 0.765 510 A CB -2.200 16.816 19.000 0.028 0.000 1.071 510 A HN 1.594 nan 8.150 nan 0.000 0.401 511 S N -0.173 115.551 115.700 0.040 0.000 2.575 511 S HA 0.213 4.683 4.470 0.000 0.000 0.295 511 S C 1.356 175.973 174.600 0.029 0.000 1.267 511 S CA 0.056 58.275 58.200 0.032 0.000 1.074 511 S CB -0.170 63.057 63.200 0.046 0.000 0.829 511 S HN 1.599 nan 8.310 nan 0.000 0.497 512 I N 1.846 122.425 120.570 0.015 0.000 2.300 512 I HA -0.228 3.942 4.170 0.000 0.000 0.252 512 I C 2.175 178.296 176.117 0.006 0.000 1.119 512 I CA 1.779 63.084 61.300 0.009 0.000 1.384 512 I CB -1.221 36.778 38.000 -0.002 0.000 1.062 512 I HN 0.773 nan 8.210 nan 0.000 0.426 513 S N 1.592 117.295 115.700 0.005 0.000 2.419 513 S HA -0.047 4.423 4.470 0.000 0.000 0.233 513 S C 1.898 176.494 174.600 -0.008 0.000 1.016 513 S CA 1.222 59.419 58.200 -0.006 0.000 0.974 513 S CB -0.846 62.344 63.200 -0.016 0.000 0.786 513 S HN 0.602 nan 8.310 nan 0.000 0.492 514 I N 2.253 122.826 120.570 0.005 0.000 2.206 514 I HA -0.056 4.114 4.170 0.000 0.000 0.239 514 I C 3.069 179.188 176.117 0.003 0.000 1.078 514 I CA 0.779 62.073 61.300 -0.009 0.000 1.367 514 I CB -0.958 37.057 38.000 0.025 0.000 1.078 514 I HN 0.351 nan 8.210 nan 0.000 0.413 515 A N 1.244 124.077 122.820 0.022 0.000 1.893 515 A HA -0.358 3.962 4.320 0.000 0.000 0.222 515 A C 2.377 179.978 177.584 0.029 0.000 1.309 515 A CA 3.427 55.483 52.037 0.032 0.000 0.681 515 A CB -1.636 17.385 19.000 0.035 0.000 0.842 515 A HN 0.469 nan 8.150 nan 0.000 0.468 516 T N 0.243 114.808 114.554 0.018 0.000 2.653 516 T HA -0.118 4.232 4.350 0.000 0.000 0.268 516 T C 2.101 176.813 174.700 0.020 0.000 1.035 516 T CA 2.239 64.349 62.100 0.017 0.000 1.154 516 T CB -0.639 68.233 68.868 0.007 0.000 0.862 516 T HN 0.777 nan 8.240 nan 0.000 0.441 517 A N 0.718 123.541 122.820 0.006 0.000 1.969 517 A HA 0.055 4.375 4.320 0.000 0.000 0.218 517 A C 2.593 180.183 177.584 0.011 0.000 1.169 517 A CA 0.943 52.980 52.037 0.001 0.000 0.635 517 A CB -0.817 18.166 19.000 -0.028 0.000 0.810 517 A HN 0.366 nan 8.150 nan 0.000 0.445 518 V N 0.860 120.783 119.914 0.014 0.000 2.261 518 V HA -0.248 3.872 4.120 0.000 0.000 0.246 518 V C 2.459 178.579 176.094 0.044 0.000 1.047 518 V CA 1.842 64.158 62.300 0.027 0.000 1.015 518 V CB -0.658 31.181 31.823 0.027 0.000 0.642 518 V HN 0.529 nan 8.190 nan 0.000 0.446 519 I N 0.229 120.833 120.570 0.056 0.000 2.163 519 I HA -0.244 3.926 4.170 0.000 0.000 0.243 519 I C 2.738 178.893 176.117 0.063 0.000 1.085 519 I CA 2.104 63.450 61.300 0.077 0.000 1.347 519 I CB -1.707 36.352 38.000 0.100 0.000 1.044 519 I HN 0.389 nan 8.210 nan 0.000 0.408 520 S N 0.650 116.380 115.700 0.051 0.000 2.380 520 S HA -0.234 4.236 4.470 0.000 0.000 0.229 520 S C 2.221 176.846 174.600 0.042 0.000 1.043 520 S CA 1.815 60.044 58.200 0.047 0.000 1.038 520 S CB -0.247 62.981 63.200 0.046 0.000 0.872 520 S HN 0.530 nan 8.310 nan 0.000 0.456 521 A N 1.402 124.245 122.820 0.038 0.000 1.858 521 A HA -0.022 4.298 4.320 0.000 0.000 0.216 521 A C 2.176 179.782 177.584 0.037 0.000 1.190 521 A CA 1.683 53.742 52.037 0.036 0.000 0.617 521 A CB -0.812 18.211 19.000 0.038 0.000 0.827 521 A HN 0.630 nan 8.150 nan 0.000 0.443 522 I N -0.701 119.894 120.570 0.041 0.000 2.233 522 I HA -0.153 4.017 4.170 0.000 0.000 0.243 522 I C 2.266 178.405 176.117 0.036 0.000 1.093 522 I CA 1.130 62.454 61.300 0.039 0.000 1.380 522 I CB -0.534 37.491 38.000 0.042 0.000 1.067 522 I HN 0.282 nan 8.210 nan 0.000 0.413 523 E N 0.969 121.195 120.200 0.042 0.000 2.268 523 E HA -0.092 4.259 4.350 0.000 0.000 0.195 523 E C 1.495 178.112 176.600 0.028 0.000 0.995 523 E CA 0.887 57.310 56.400 0.039 0.000 0.836 523 E CB -0.332 29.400 29.700 0.054 0.000 0.763 523 E HN 0.594 nan 8.360 nan 0.000 0.491 524 G N 1.731 110.548 108.800 0.027 0.000 2.246 524 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 524 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 524 G C 0.156 175.065 174.900 0.016 0.000 1.055 524 G CA 0.413 45.525 45.100 0.021 0.000 0.851 524 G HN 0.239 nan 8.290 nan 0.000 0.500 525 I N 0.215 120.798 120.570 0.021 0.000 2.362 525 I HA 0.301 4.471 4.170 0.000 0.000 0.289 525 I C -2.144 173.991 176.117 0.030 0.000 0.994 525 I CA -2.665 58.642 61.300 0.010 0.000 1.158 525 I CB 2.036 40.040 38.000 0.007 0.000 1.315 525 I HN -0.172 nan 8.210 nan 0.000 0.451 526 P HA 0.004 nan 4.420 nan 0.000 0.265 526 P C -0.393 177.033 177.300 0.211 0.000 1.187 526 P CA -0.002 63.162 63.100 0.106 0.000 0.766 526 P CB 0.547 32.302 31.700 0.091 0.000 0.820 527 V N 3.287 123.336 119.914 0.226 0.000 2.607 527 V HA 0.096 4.216 4.120 0.000 0.000 0.289 527 V C 0.687 176.922 176.094 0.236 0.000 1.053 527 V CA -0.285 62.157 62.300 0.237 0.000 0.996 527 V CB 1.091 32.976 31.823 0.104 0.000 0.995 527 V HN 0.524 nan 8.190 nan 0.000 0.476 528 D N 3.551 123.985 120.400 0.057 0.000 2.363 528 D HA 0.026 4.666 4.640 0.000 0.000 0.263 528 D C 0.811 176.939 176.300 -0.286 0.000 1.258 528 D CA 0.004 53.666 54.000 -0.563 0.000 0.907 528 D CB 1.327 41.908 40.800 -0.365 0.000 1.107 528 D HN 0.432 nan 8.370 nan 0.000 0.495 529 Q N 1.509 121.136 119.800 -0.288 0.000 2.435 529 Q HA -0.050 4.290 4.340 0.000 0.000 0.207 529 Q C 1.475 177.422 176.000 -0.088 0.000 0.956 529 Q CA 0.398 56.131 55.803 -0.117 0.000 0.917 529 Q CB -0.016 28.690 28.738 -0.053 0.000 0.997 529 Q HN 0.518 nan 8.270 nan 0.000 0.497 530 S N -1.068 114.551 115.700 -0.135 0.000 2.710 530 S HA 0.198 4.668 4.470 0.000 0.000 0.224 530 S C 0.419 174.975 174.600 -0.074 0.000 0.948 530 S CA -0.432 57.720 58.200 -0.080 0.000 0.949 530 S CB 0.014 63.166 63.200 -0.081 0.000 0.778 530 S HN -0.059 nan 8.310 nan 0.000 0.498 531 V N 1.828 121.693 119.914 -0.081 0.000 2.340 531 V HA 0.685 4.805 4.120 0.000 0.000 0.277 531 V C 0.631 176.683 176.094 -0.071 0.000 1.017 531 V CA -0.952 61.307 62.300 -0.069 0.000 0.820 531 V CB 0.208 31.996 31.823 -0.058 0.000 1.028 531 V HN 0.536 nan 8.190 nan 0.000 0.436 532 A N 5.986 128.757 122.820 -0.083 0.000 2.455 532 A HA 0.716 5.037 4.320 0.000 0.000 0.244 532 A C 0.014 177.553 177.584 -0.074 0.000 1.099 532 A CA 0.230 52.211 52.037 -0.094 0.000 0.786 532 A CB 0.343 19.278 19.000 -0.108 0.000 1.051 532 A HN 1.308 nan 8.150 nan 0.000 0.508 533 M N -0.071 119.487 119.600 -0.069 0.000 2.413 533 M HA 0.667 5.147 4.480 0.000 0.000 0.287 533 M C -0.799 175.471 176.300 -0.050 0.000 1.186 533 M CA -0.272 54.995 55.300 -0.056 0.000 0.927 533 M CB 2.094 34.668 32.600 -0.043 0.000 1.715 533 M HN 0.797 nan 8.290 nan 0.000 0.478 534 T N 1.112 115.639 114.554 -0.044 0.000 2.896 534 T HA 0.995 5.346 4.350 0.000 0.000 0.297 534 T C -0.608 174.076 174.700 -0.027 0.000 1.108 534 T CA 0.279 62.357 62.100 -0.035 0.000 1.004 534 T CB 1.978 70.822 68.868 -0.039 0.000 1.159 534 T HN 1.676 nan 8.240 nan 0.000 0.499 535 G N 1.175 109.964 108.800 -0.018 0.000 2.352 535 G HA2 0.383 4.343 3.960 0.000 0.000 0.305 535 G HA3 0.383 4.343 3.960 0.000 0.000 0.305 535 G C -1.331 173.566 174.900 -0.004 0.000 1.537 535 G CA -0.622 44.471 45.100 -0.013 0.000 0.959 535 G HN 0.808 nan 8.290 nan 0.000 0.668 536 S N 0.170 115.869 115.700 -0.001 0.000 2.422 536 S HA 0.485 4.955 4.470 0.000 0.000 0.308 536 S C 0.102 174.709 174.600 0.011 0.000 1.097 536 S CA -0.506 57.697 58.200 0.005 0.000 1.099 536 S CB 1.363 64.566 63.200 0.004 0.000 0.976 536 S HN 0.881 nan 8.310 nan 0.000 0.471 537 L N 4.781 126.014 121.223 0.018 0.000 2.410 537 L HA 0.328 4.668 4.340 0.000 0.000 0.273 537 L C 0.586 177.474 176.870 0.030 0.000 1.144 537 L CA 0.281 55.136 54.840 0.025 0.000 0.863 537 L CB 0.485 42.563 42.059 0.033 0.000 1.140 537 L HN 0.701 nan 8.230 nan 0.000 0.463 538 S N 3.545 119.264 115.700 0.032 0.000 2.617 538 S HA 0.173 4.643 4.470 0.000 0.000 0.269 538 S C 1.177 175.805 174.600 0.046 0.000 1.292 538 S CA -0.144 58.076 58.200 0.034 0.000 1.010 538 S CB 1.401 64.621 63.200 0.032 0.000 0.944 538 S HN 0.829 nan 8.310 nan 0.000 0.536 539 V N 1.805 121.744 119.914 0.041 0.000 2.594 539 V HA -0.096 4.024 4.120 0.000 0.000 0.253 539 V C 2.141 178.274 176.094 0.066 0.000 1.069 539 V CA 2.149 64.477 62.300 0.048 0.000 1.082 539 V CB -0.968 30.874 31.823 0.032 0.000 0.680 539 V HN 1.005 nan 8.190 nan 0.000 0.469 540 K N -0.231 120.209 120.400 0.067 0.000 2.432 540 K HA 0.126 4.446 4.320 0.000 0.000 0.196 540 K C 1.383 178.064 176.600 0.134 0.000 1.038 540 K CA 0.858 57.200 56.287 0.091 0.000 0.986 540 K CB -0.035 32.508 32.500 0.072 0.000 0.782 540 K HN 0.797 nan 8.250 nan 0.000 0.485 541 G N 1.156 110.026 108.800 0.116 0.000 2.168 541 G HA2 -0.184 3.776 3.960 0.000 0.000 0.197 541 G HA3 -0.184 3.776 3.960 0.000 0.000 0.197 541 G C -0.378 174.560 174.900 0.064 0.000 0.997 541 G CA -0.176 44.999 45.100 0.125 0.000 0.658 541 G HN 0.339 nan 8.290 nan 0.000 0.513 542 E N -0.018 120.213 120.200 0.052 0.000 2.343 542 E HA 0.576 4.926 4.350 0.000 0.000 0.269 542 E C 0.218 176.828 176.600 0.016 0.000 1.047 542 E CA -0.296 56.121 56.400 0.028 0.000 0.874 542 E CB 1.549 31.266 29.700 0.029 0.000 1.033 542 E HN 0.161 nan 8.360 nan 0.000 0.409 543 V N 5.431 125.348 119.914 0.006 0.000 2.348 543 V HA 0.238 4.358 4.120 0.000 0.000 0.270 543 V C -0.138 175.956 176.094 0.000 0.000 1.037 543 V CA -0.452 61.848 62.300 0.000 0.000 0.872 543 V CB 0.344 32.161 31.823 -0.009 0.000 1.002 543 V HN 0.521 nan 8.190 nan 0.000 0.464 544 L N 7.606 128.830 121.223 0.002 0.000 2.379 544 L HA 0.505 4.845 4.340 0.000 0.000 0.269 544 L C -2.145 174.723 176.870 -0.004 0.000 1.084 544 L CA -1.912 52.928 54.840 0.001 0.000 0.802 544 L CB 1.505 43.567 42.059 0.004 0.000 1.175 544 L HN 0.383 nan 8.230 nan 0.000 0.448 545 P HA 0.146 nan 4.420 nan 0.000 0.271 545 P C -1.061 176.233 177.300 -0.010 0.000 1.244 545 P CA -0.187 62.908 63.100 -0.009 0.000 0.793 545 P CB 0.765 32.460 31.700 -0.008 0.000 0.984 546 V N -3.479 116.427 119.914 -0.013 0.000 3.087 546 V HA 0.814 4.934 4.120 0.000 0.000 0.306 546 V C 0.062 176.146 176.094 -0.016 0.000 1.187 546 V CA -0.996 61.295 62.300 -0.015 0.000 0.999 546 V CB 1.294 33.106 31.823 -0.018 0.000 1.049 546 V HN 0.711 nan 8.190 nan 0.000 0.431 547 G N 0.971 109.761 108.800 -0.016 0.000 2.474 547 G HA2 0.494 4.454 3.960 0.000 0.000 0.233 547 G HA3 0.494 4.454 3.960 0.000 0.000 0.233 547 G C 1.080 175.968 174.900 -0.020 0.000 1.278 547 G CA 0.451 45.540 45.100 -0.017 0.000 0.861 547 G HN 2.687 nan 8.290 nan 0.000 0.567 548 G N 0.290 109.079 108.800 -0.019 0.000 2.314 548 G HA2 -0.177 3.783 3.960 0.000 0.000 0.292 548 G HA3 -0.177 3.783 3.960 0.000 0.000 0.292 548 G C 1.033 175.919 174.900 -0.023 0.000 1.059 548 G CA 0.311 45.399 45.100 -0.020 0.000 0.982 548 G HN 0.968 nan 8.290 nan 0.000 0.505 549 V N 0.185 120.085 119.914 -0.023 0.000 2.237 549 V HA -0.214 3.907 4.120 0.000 0.000 0.245 549 V C 3.046 179.125 176.094 -0.025 0.000 1.046 549 V CA 3.028 65.313 62.300 -0.025 0.000 1.007 549 V CB -1.002 30.807 31.823 -0.024 0.000 0.638 549 V HN 0.623 nan 8.190 nan 0.000 0.445 550 T N 0.157 114.697 114.554 -0.024 0.000 2.653 550 T HA -0.322 4.028 4.350 0.000 0.000 0.268 550 T C 1.794 176.480 174.700 -0.023 0.000 1.035 550 T CA 2.136 64.221 62.100 -0.025 0.000 1.154 550 T CB -0.349 68.500 68.868 -0.031 0.000 0.862 550 T HN 0.565 nan 8.240 nan 0.000 0.441 551 Q N 0.363 120.149 119.800 -0.022 0.000 2.432 551 Q HA 0.188 4.528 4.340 0.000 0.000 0.205 551 Q C 2.154 178.143 176.000 -0.019 0.000 0.945 551 Q CA 0.569 56.362 55.803 -0.017 0.000 0.924 551 Q CB -0.061 28.668 28.738 -0.014 0.000 1.016 551 Q HN 0.429 nan 8.270 nan 0.000 0.503 552 K N 0.197 120.582 120.400 -0.026 0.000 2.025 552 K HA -0.118 4.202 4.320 0.000 0.000 0.207 552 K C 1.579 178.158 176.600 -0.035 0.000 1.049 552 K CA 1.136 57.401 56.287 -0.036 0.000 0.933 552 K CB -0.058 32.419 32.500 -0.039 0.000 0.714 552 K HN 0.113 nan 8.250 nan 0.000 0.438 553 I N 1.528 122.082 120.570 -0.026 0.000 2.110 553 I HA -0.230 3.940 4.170 0.000 0.000 0.236 553 I C 2.105 178.223 176.117 0.002 0.000 1.068 553 I CA 1.489 62.779 61.300 -0.016 0.000 1.333 553 I CB -0.398 37.596 38.000 -0.010 0.000 1.054 553 I HN 0.113 nan 8.210 nan 0.000 0.402 554 E N 0.424 120.631 120.200 0.011 0.000 2.086 554 E HA -0.335 4.015 4.350 0.000 0.000 0.205 554 E C 2.276 178.896 176.600 0.034 0.000 1.027 554 E CA 1.930 58.354 56.400 0.040 0.000 0.830 554 E CB -0.396 29.317 29.700 0.022 0.000 0.751 554 E HN 0.535 nan 8.360 nan 0.000 0.456 555 A N 0.715 123.541 122.820 0.010 0.000 1.940 555 A HA -0.165 4.155 4.320 0.000 0.000 0.219 555 A C 2.297 179.869 177.584 -0.020 0.000 1.176 555 A CA 1.893 53.932 52.037 0.003 0.000 0.631 555 A CB -0.655 18.337 19.000 -0.014 0.000 0.814 555 A HN 0.340 nan 8.150 nan 0.000 0.446 556 A N -0.195 122.600 122.820 -0.042 0.000 1.897 556 A HA 0.017 4.337 4.320 0.000 0.000 0.215 556 A C 2.074 179.645 177.584 -0.021 0.000 1.181 556 A CA 1.250 53.247 52.037 -0.067 0.000 0.620 556 A CB -0.547 18.406 19.000 -0.077 0.000 0.821 556 A HN 0.468 nan 8.150 nan 0.000 0.443 557 I N -0.544 120.028 120.570 0.003 0.000 2.194 557 I HA -0.327 3.843 4.170 0.000 0.000 0.246 557 I C 2.734 178.868 176.117 0.030 0.000 1.093 557 I CA 1.881 63.192 61.300 0.017 0.000 1.355 557 I CB -0.225 37.799 38.000 0.040 0.000 1.046 557 I HN 0.388 nan 8.210 nan 0.000 0.413 558 Q N 0.977 120.803 119.800 0.043 0.000 2.170 558 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 558 Q C 1.910 177.963 176.000 0.087 0.000 0.976 558 Q CA 2.000 57.839 55.803 0.061 0.000 0.858 558 Q CB -0.162 28.614 28.738 0.064 0.000 0.907 558 Q HN 0.532 nan 8.270 nan 0.000 0.433 559 A N -1.562 121.316 122.820 0.098 0.000 2.238 559 A HA 0.468 4.788 4.320 0.000 0.000 0.210 559 A C 1.375 179.060 177.584 0.169 0.000 1.179 559 A CA 0.617 52.778 52.037 0.208 0.000 0.827 559 A CB -0.242 18.893 19.000 0.225 0.000 0.856 559 A HN 0.589 nan 8.150 nan 0.000 0.488 560 G N -0.795 108.054 108.800 0.082 0.000 2.132 560 G HA2 -0.182 3.778 3.960 0.000 0.000 0.228 560 G HA3 -0.182 3.778 3.960 0.000 0.000 0.228 560 G C 0.028 174.953 174.900 0.043 0.000 1.000 560 G CA 0.156 45.290 45.100 0.057 0.000 0.693 560 G HN 0.398 nan 8.290 nan 0.000 0.515 561 L N -0.287 120.950 121.223 0.023 0.000 2.417 561 L HA 0.358 4.698 4.340 0.000 0.000 0.268 561 L C 1.719 178.580 176.870 -0.016 0.000 1.158 561 L CA -0.373 54.464 54.840 -0.005 0.000 0.819 561 L CB 0.728 42.761 42.059 -0.043 0.000 1.112 561 L HN 0.054 nan 8.230 nan 0.000 0.458 562 K N 1.418 121.803 120.400 -0.024 0.000 2.276 562 K HA 0.161 4.481 4.320 0.000 0.000 0.198 562 K C -0.072 176.510 176.600 -0.031 0.000 1.052 562 K CA 0.600 56.873 56.287 -0.024 0.000 0.984 562 K CB 0.424 32.911 32.500 -0.021 0.000 0.836 562 K HN 0.519 nan 8.250 nan 0.000 0.490 563 K N 1.021 121.396 120.400 -0.042 0.000 2.435 563 K HA 0.440 4.761 4.320 0.000 0.000 0.251 563 K C -1.391 175.172 176.600 -0.063 0.000 0.954 563 K CA -0.706 55.550 56.287 -0.052 0.000 0.820 563 K CB 3.146 35.611 32.500 -0.058 0.000 1.292 563 K HN -0.210 nan 8.250 nan 0.000 0.436 564 V N 3.371 123.244 119.914 -0.068 0.000 2.638 564 V HA 0.481 4.601 4.120 0.000 0.000 0.306 564 V C -1.270 174.772 176.094 -0.086 0.000 1.052 564 V CA -0.777 61.480 62.300 -0.072 0.000 0.885 564 V CB 1.400 33.187 31.823 -0.060 0.000 0.999 564 V HN 0.665 nan 8.190 nan 0.000 0.424 565 I N 7.957 128.475 120.570 -0.086 0.000 2.315 565 I HA 0.491 4.661 4.170 0.000 0.000 0.291 565 I C -0.001 176.073 176.117 -0.072 0.000 1.006 565 I CA -0.314 60.928 61.300 -0.097 0.000 1.265 565 I CB 1.240 39.185 38.000 -0.093 0.000 1.387 565 I HN 0.668 nan 8.210 nan 0.000 0.475 566 I N 4.930 125.459 120.570 -0.068 0.000 2.785 566 I HA 0.653 4.823 4.170 0.000 0.000 0.302 566 I C -2.799 173.293 176.117 -0.041 0.000 1.069 566 I CA -2.873 58.398 61.300 -0.049 0.000 1.045 566 I CB 2.079 40.053 38.000 -0.043 0.000 1.236 566 I HN 0.182 nan 8.210 nan 0.000 0.429 567 P HA 0.093 nan 4.420 nan 0.000 0.271 567 P C 0.162 177.449 177.300 -0.021 0.000 1.233 567 P CA -0.273 62.813 63.100 -0.023 0.000 0.764 567 P CB 0.865 32.554 31.700 -0.017 0.000 0.825 568 K N 3.214 123.603 120.400 -0.019 0.000 2.228 568 K HA -0.244 4.076 4.320 0.000 0.000 0.205 568 K C 0.628 177.221 176.600 -0.013 0.000 1.045 568 K CA 1.742 58.020 56.287 -0.016 0.000 0.931 568 K CB -0.338 32.156 32.500 -0.010 0.000 0.727 568 K HN 0.199 nan 8.250 nan 0.000 0.458 569 D N 0.374 120.767 120.400 -0.011 0.000 2.323 569 D HA 0.040 4.680 4.640 0.000 0.000 0.239 569 D C -0.068 176.226 176.300 -0.011 0.000 1.129 569 D CA 0.363 54.357 54.000 -0.009 0.000 0.865 569 D CB -0.091 40.705 40.800 -0.006 0.000 0.913 569 D HN 0.423 nan 8.370 nan 0.000 0.517 570 N N -0.956 117.736 118.700 -0.014 0.000 2.142 570 N HA 0.171 4.911 4.740 0.000 0.000 0.233 570 N C 1.291 176.791 175.510 -0.017 0.000 1.335 570 N CA -0.054 52.987 53.050 -0.015 0.000 0.837 570 N CB 1.080 39.556 38.487 -0.018 0.000 1.238 570 N HN -0.035 nan 8.380 nan 0.000 0.501 571 I N 1.468 122.028 120.570 -0.016 0.000 2.454 571 I HA -0.237 3.933 4.170 0.000 0.000 0.254 571 I C 1.516 177.625 176.117 -0.014 0.000 1.156 571 I CA 1.375 62.666 61.300 -0.016 0.000 1.433 571 I CB 0.070 38.061 38.000 -0.014 0.000 1.082 571 I HN 0.267 nan 8.210 nan 0.000 0.432 572 D N -0.911 119.481 120.400 -0.012 0.000 2.339 572 D HA -0.074 4.566 4.640 0.000 0.000 0.217 572 D C 0.782 177.075 176.300 -0.013 0.000 1.050 572 D CA 0.393 54.386 54.000 -0.011 0.000 0.856 572 D CB -0.085 40.709 40.800 -0.009 0.000 0.922 572 D HN 0.399 nan 8.370 nan 0.000 0.518 573 D N 0.797 121.188 120.400 -0.015 0.000 2.366 573 D HA 0.023 4.663 4.640 0.000 0.000 0.205 573 D C 0.668 176.957 176.300 -0.018 0.000 1.022 573 D CA -0.036 53.955 54.000 -0.016 0.000 0.868 573 D CB 1.355 42.145 40.800 -0.016 0.000 0.953 573 D HN 0.014 nan 8.370 nan 0.000 0.514 574 V N 3.059 122.962 119.914 -0.018 0.000 2.452 574 V HA -0.076 4.044 4.120 0.000 0.000 0.286 574 V C 0.057 176.140 176.094 -0.018 0.000 0.995 574 V CA 0.606 62.895 62.300 -0.018 0.000 1.116 574 V CB 0.332 32.145 31.823 -0.016 0.000 0.954 574 V HN 0.126 nan 8.190 nan 0.000 0.473 575 L N 8.111 129.321 121.223 -0.023 0.000 2.384 575 L HA 0.505 4.845 4.340 0.000 0.000 0.261 575 L C -0.369 176.479 176.870 -0.036 0.000 1.024 575 L CA 0.100 54.923 54.840 -0.027 0.000 0.899 575 L CB 1.222 43.263 42.059 -0.030 0.000 1.243 575 L HN 0.480 nan 8.230 nan 0.000 0.449 576 L N 1.799 123.007 121.223 -0.025 0.000 2.329 576 L HA 0.415 4.755 4.340 0.000 0.000 0.279 576 L C -0.107 176.750 176.870 -0.021 0.000 1.014 576 L CA -0.916 53.909 54.840 -0.026 0.000 0.814 576 L CB 2.322 44.393 42.059 0.019 0.000 1.257 576 L HN 0.400 nan 8.230 nan 0.000 0.424 577 D N 1.277 121.641 120.400 -0.060 0.000 2.443 577 D HA 0.145 4.785 4.640 0.000 0.000 0.239 577 D C 0.889 177.240 176.300 0.086 0.000 1.136 577 D CA 0.251 54.250 54.000 -0.001 0.000 0.879 577 D CB 1.254 42.044 40.800 -0.016 0.000 1.195 577 D HN 0.617 nan 8.370 nan 0.000 0.443 578 A N 2.690 125.549 122.820 0.065 0.000 1.883 578 A HA -0.294 4.026 4.320 0.000 0.000 0.217 578 A C 1.944 179.579 177.584 0.085 0.000 1.186 578 A CA 2.172 54.246 52.037 0.062 0.000 0.624 578 A CB -0.870 18.151 19.000 0.035 0.000 0.822 578 A HN 0.830 nan 8.150 nan 0.000 0.444 579 E N -0.185 120.080 120.200 0.108 0.000 2.136 579 E HA -0.343 4.008 4.350 0.000 0.000 0.202 579 E C 1.576 178.164 176.600 -0.020 0.000 1.019 579 E CA 2.213 58.646 56.400 0.056 0.000 0.819 579 E CB -0.779 28.945 29.700 0.041 0.000 0.739 579 E HN 0.748 nan 8.360 nan 0.000 0.458 580 H N 0.248 119.316 119.070 -0.004 0.000 2.423 580 H HA 0.075 4.631 4.556 0.000 0.000 0.297 580 H C 1.830 177.153 175.328 -0.008 0.000 1.075 580 H CA 1.268 57.313 56.048 -0.005 0.000 1.342 580 H CB -0.273 29.485 29.762 -0.006 0.000 1.395 580 H HN 0.366 nan 8.280 nan 0.000 0.530 581 E N 0.091 120.356 120.200 0.108 0.000 2.097 581 E HA -0.147 4.203 4.350 0.000 0.000 0.196 581 E C 2.239 178.854 176.600 0.025 0.000 1.000 581 E CA 1.095 57.525 56.400 0.050 0.000 0.804 581 E CB -0.268 29.452 29.700 0.034 0.000 0.740 581 E HN 0.611 nan 8.360 nan 0.000 0.454 582 G N -0.107 108.702 108.800 0.014 0.000 2.848 582 G HA2 -0.159 3.801 3.960 0.000 0.000 0.208 582 G HA3 -0.159 3.801 3.960 0.000 0.000 0.208 582 G C 1.329 176.220 174.900 -0.015 0.000 1.152 582 G CA 0.056 45.154 45.100 -0.004 0.000 0.789 582 G HN 0.077 nan 8.290 nan 0.000 0.531 583 K N -0.856 119.533 120.400 -0.019 0.000 2.323 583 K HA 0.376 4.696 4.320 0.000 0.000 0.197 583 K C 0.419 177.008 176.600 -0.019 0.000 1.043 583 K CA 0.048 56.314 56.287 -0.035 0.000 0.997 583 K CB 0.272 32.724 32.500 -0.081 0.000 0.807 583 K HN 0.205 nan 8.250 nan 0.000 0.497 584 I N 0.234 120.799 120.570 -0.008 0.000 2.934 584 I HA 0.167 4.337 4.170 0.000 0.000 0.306 584 I C -1.123 174.985 176.117 -0.016 0.000 1.110 584 I CA -0.877 60.416 61.300 -0.012 0.000 1.019 584 I CB 2.442 40.436 38.000 -0.009 0.000 1.227 584 I HN -0.064 nan 8.210 nan 0.000 0.434 585 E N 3.585 123.769 120.200 -0.026 0.000 2.115 585 E HA 0.309 4.659 4.350 0.000 0.000 0.282 585 E C -1.282 175.289 176.600 -0.048 0.000 0.987 585 E CA -0.539 55.841 56.400 -0.033 0.000 0.797 585 E CB 1.613 31.292 29.700 -0.035 0.000 1.086 585 E HN 0.251 nan 8.360 nan 0.000 0.397 586 V N 7.087 126.974 119.914 -0.044 0.000 2.339 586 V HA 0.207 4.327 4.120 0.000 0.000 0.261 586 V C 0.115 176.163 176.094 -0.078 0.000 1.058 586 V CA -0.202 62.066 62.300 -0.054 0.000 0.897 586 V CB 0.234 32.035 31.823 -0.037 0.000 1.052 586 V HN 0.563 nan 8.190 nan 0.000 0.480 587 I N 8.243 128.742 120.570 -0.118 0.000 2.307 587 I HA 0.353 4.523 4.170 0.000 0.000 0.289 587 I C -2.392 173.635 176.117 -0.149 0.000 1.021 587 I CA -1.985 59.208 61.300 -0.178 0.000 1.224 587 I CB 1.732 39.517 38.000 -0.357 0.000 1.376 587 I HN 0.397 nan 8.210 nan 0.000 0.470 588 P HA 0.216 nan 4.420 nan 0.000 0.292 588 P C -0.483 176.791 177.300 -0.042 0.000 1.326 588 P CA -0.272 62.793 63.100 -0.059 0.000 0.787 588 P CB 1.235 32.913 31.700 -0.036 0.000 0.903 589 V N 0.750 120.642 119.914 -0.036 0.000 3.158 589 V HA 0.821 4.941 4.120 0.000 0.000 0.315 589 V C 0.666 176.754 176.094 -0.009 0.000 1.148 589 V CA -0.380 61.914 62.300 -0.010 0.000 1.042 589 V CB 1.831 33.655 31.823 0.002 0.000 1.101 589 V HN 0.460 nan 8.190 nan 0.000 0.448 590 S N -0.358 115.339 115.700 -0.005 0.000 2.817 590 S HA 0.489 4.959 4.470 0.000 0.000 0.262 590 S C 0.344 174.939 174.600 -0.008 0.000 1.051 590 S CA -0.462 57.734 58.200 -0.006 0.000 1.185 590 S CB 0.144 63.342 63.200 -0.002 0.000 1.152 590 S HN 0.840 nan 8.310 nan 0.000 0.653 591 R N -0.188 120.300 120.500 -0.021 0.000 2.698 591 R HA 0.499 4.839 4.340 0.000 0.000 0.275 591 R C -0.184 176.069 176.300 -0.078 0.000 1.001 591 R CA -0.649 55.427 56.100 -0.039 0.000 0.896 591 R CB 1.483 31.752 30.300 -0.052 0.000 1.218 591 R HN 0.132 nan 8.270 nan 0.000 0.462 592 I N 2.668 123.182 120.570 -0.093 0.000 2.676 592 I HA -0.201 3.969 4.170 0.000 0.000 0.259 592 I C 1.844 177.774 176.117 -0.312 0.000 1.194 592 I CA 1.359 62.576 61.300 -0.137 0.000 1.473 592 I CB -0.158 37.800 38.000 -0.070 0.000 1.096 592 I HN 0.605 nan 8.210 nan 0.000 0.443 593 N N 0.385 118.800 118.700 -0.474 0.000 2.270 593 N HA -0.208 4.532 4.740 0.000 0.000 0.181 593 N C 1.428 176.727 175.510 -0.352 0.000 1.016 593 N CA 1.412 54.036 53.050 -0.710 0.000 0.870 593 N CB -0.608 37.392 38.487 -0.812 0.000 0.979 593 N HN 0.497 nan 8.380 nan 0.000 0.431 594 E N 0.794 120.877 120.200 -0.196 0.000 2.106 594 E HA -0.034 4.316 4.350 0.000 0.000 0.192 594 E C 2.095 178.706 176.600 0.018 0.000 0.984 594 E CA 0.663 57.016 56.400 -0.078 0.000 0.806 594 E CB -0.038 29.671 29.700 0.015 0.000 0.750 594 E HN 0.059 nan 8.360 nan 0.000 0.458 595 V N 1.812 121.718 119.914 -0.014 0.000 2.255 595 V HA -0.290 3.830 4.120 0.000 0.000 0.247 595 V C 2.329 178.426 176.094 0.006 0.000 1.051 595 V CA 1.692 64.003 62.300 0.018 0.000 1.018 595 V CB -0.482 31.326 31.823 -0.026 0.000 0.641 595 V HN 0.267 nan 8.190 nan 0.000 0.445 596 L N 0.172 121.346 121.223 -0.082 0.000 1.990 596 L HA -0.274 4.066 4.340 0.000 0.000 0.213 596 L C 2.741 179.577 176.870 -0.057 0.000 1.072 596 L CA 2.509 57.299 54.840 -0.083 0.000 0.755 596 L CB -0.943 41.010 42.059 -0.175 0.000 0.889 596 L HN 0.564 nan 8.230 nan 0.000 0.432 597 E N -0.051 120.083 120.200 -0.110 0.000 2.118 597 E HA -0.288 4.063 4.350 0.000 0.000 0.195 597 E C 1.894 178.448 176.600 -0.077 0.000 0.992 597 E CA 1.869 58.197 56.400 -0.120 0.000 0.804 597 E CB -0.292 29.280 29.700 -0.212 0.000 0.741 597 E HN 0.637 nan 8.360 nan 0.000 0.458 598 H N -0.489 118.566 119.070 -0.024 0.000 2.470 598 H HA -0.026 4.531 4.556 0.000 0.000 0.289 598 H C 2.069 177.412 175.328 0.025 0.000 1.033 598 H CA 1.393 57.438 56.048 -0.004 0.000 1.331 598 H CB 0.735 30.485 29.762 -0.021 0.000 1.414 598 H HN 0.261 nan 8.280 nan 0.000 0.545 599 V N -1.762 118.231 119.914 0.133 0.000 3.212 599 V HA 0.183 4.303 4.120 0.000 0.000 0.244 599 V C 0.700 176.910 176.094 0.193 0.000 1.151 599 V CA -0.070 62.313 62.300 0.138 0.000 1.119 599 V CB -0.091 31.780 31.823 0.080 0.000 0.838 599 V HN 0.044 nan 8.190 nan 0.000 0.470 600 L N 2.378 123.671 121.223 0.117 0.000 2.485 600 L HA 0.171 4.511 4.340 0.000 0.000 0.275 600 L C 0.830 177.723 176.870 0.038 0.000 1.207 600 L CA 0.433 55.326 54.840 0.088 0.000 0.855 600 L CB 0.156 42.233 42.059 0.030 0.000 1.114 600 L HN 0.430 nan 8.230 nan 0.000 0.485 601 E N 1.818 121.937 120.200 -0.135 0.000 2.467 601 E HA -0.082 4.269 4.350 0.000 0.000 0.264 601 E C -0.616 175.822 176.600 -0.270 0.000 1.020 601 E CA -0.538 55.529 56.400 -0.555 0.000 0.945 601 E CB 0.570 29.858 29.700 -0.687 0.000 0.942 601 E HN 0.396 nan 8.360 nan 0.000 0.449 602 D N 1.207 121.454 120.400 -0.255 0.000 2.455 602 D HA 0.321 4.961 4.640 0.000 0.000 0.241 602 D C 0.232 176.463 176.300 -0.113 0.000 1.138 602 D CA 0.997 54.917 54.000 -0.134 0.000 0.877 602 D CB 1.196 41.939 40.800 -0.095 0.000 1.187 602 D HN 0.614 nan 8.370 nan 0.000 0.451 603 G N 1.273 110.030 108.800 -0.072 0.000 2.351 603 G HA2 -0.064 3.896 3.960 0.000 0.000 0.279 603 G HA3 -0.064 3.896 3.960 0.000 0.000 0.279 603 G C 0.441 175.320 174.900 -0.035 0.000 1.297 603 G CA -0.527 44.541 45.100 -0.055 0.000 0.886 603 G HN 0.359 nan 8.290 nan 0.000 0.493 604 K N -0.047 120.336 120.400 -0.028 0.000 2.147 604 K HA 0.021 4.341 4.320 0.000 0.000 0.205 604 K C 2.398 178.991 176.600 -0.012 0.000 1.049 604 K CA 1.550 57.827 56.287 -0.017 0.000 0.936 604 K CB -0.183 32.309 32.500 -0.014 0.000 0.722 604 K HN 0.378 nan 8.250 nan 0.000 0.446 605 K N 0.340 120.731 120.400 -0.015 0.000 2.031 605 K HA -0.113 4.207 4.320 0.000 0.000 0.205 605 K C 2.099 178.700 176.600 0.002 0.000 1.049 605 K CA 0.990 57.274 56.287 -0.005 0.000 0.939 605 K CB 0.002 32.497 32.500 -0.008 0.000 0.717 605 K HN 0.017 nan 8.250 nan 0.000 0.438 606 K N 0.906 121.299 120.400 -0.012 0.000 2.057 606 K HA -0.144 4.176 4.320 0.000 0.000 0.207 606 K C 1.583 178.187 176.600 0.007 0.000 1.049 606 K CA 1.404 57.688 56.287 -0.006 0.000 0.931 606 K CB 0.063 32.545 32.500 -0.030 0.000 0.714 606 K HN 0.077 nan 8.250 nan 0.000 0.440 607 N N 0.762 119.462 118.700 -0.001 0.000 2.250 607 N HA -0.131 4.609 4.740 0.000 0.000 0.181 607 N C 1.763 177.283 175.510 0.016 0.000 1.017 607 N CA 1.164 54.215 53.050 0.002 0.000 0.866 607 N CB -0.154 38.329 38.487 -0.006 0.000 0.985 607 N HN 0.396 nan 8.380 nan 0.000 0.429 608 R N 0.293 120.803 120.500 0.016 0.000 2.100 608 R HA 0.105 4.445 4.340 0.000 0.000 0.220 608 R C 1.937 178.257 176.300 0.033 0.000 1.091 608 R CA 0.421 56.532 56.100 0.018 0.000 0.986 608 R CB -0.838 29.468 30.300 0.009 0.000 0.888 608 R HN -0.014 nan 8.270 nan 0.000 0.444 609 L N 1.264 122.516 121.223 0.049 0.000 2.051 609 L HA -0.152 4.188 4.340 0.000 0.000 0.214 609 L C 2.155 179.125 176.870 0.168 0.000 1.076 609 L CA 1.882 56.780 54.840 0.097 0.000 0.758 609 L CB -0.289 41.838 42.059 0.114 0.000 0.890 609 L HN 0.313 nan 8.230 nan 0.000 0.433 610 M N -2.300 117.375 119.600 0.125 0.000 2.349 610 M HA -0.051 4.429 4.480 0.000 0.000 0.266 610 M C 2.321 178.701 176.300 0.133 0.000 1.076 610 M CA 0.985 56.380 55.300 0.159 0.000 1.126 610 M CB -1.040 31.590 32.600 0.050 0.000 1.392 610 M HN 0.248 nan 8.290 nan 0.000 0.440 611 S N 0.455 116.195 115.700 0.067 0.000 2.584 611 S HA -0.055 4.415 4.470 0.000 0.000 0.240 611 S C 1.783 176.395 174.600 0.019 0.000 0.975 611 S CA 1.015 59.236 58.200 0.035 0.000 0.949 611 S CB -0.046 63.165 63.200 0.018 0.000 0.761 611 S HN 0.410 nan 8.310 nan 0.000 0.536 612 K N -1.004 119.401 120.400 0.009 0.000 2.365 612 K HA 0.196 4.516 4.320 0.000 0.000 0.195 612 K C 0.368 176.810 176.600 -0.263 0.000 1.079 612 K CA 0.246 56.475 56.287 -0.097 0.000 0.979 612 K CB 0.134 32.554 32.500 -0.134 0.000 0.929 612 K HN 0.309 nan 8.250 nan 0.000 0.523 613 F N 2.774 122.621 119.950 -0.171 0.000 2.725 613 F HA 0.037 4.564 4.527 0.000 0.000 0.303 613 F C 1.010 176.652 175.800 -0.264 0.000 1.167 613 F CA 0.107 57.874 58.000 -0.389 0.000 1.403 613 F CB -0.067 38.718 39.000 -0.359 0.000 1.077 613 F HN -0.098 nan 8.300 nan 0.000 0.537 614 K N 0.000 120.406 120.400 0.009 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.298 56.287 0.018 0.000 0.838 614 K CB 0.000 32.512 32.500 0.021 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543