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 3gey_1_D DATA FIRST_RESID 459 DATA SEQUENCE NLPEHWTDMN HQLFCMVQLE PGQSEYNTIK DKFTRTCSSY AIEKIERIQN DATA SEQUENCE AFLWQSYQVK KRQMDIKNXX XNNERLLFHG TDADSVPYVN QHGFNRSCAG DATA SEQUENCE KNAVSYGKGT YFAVDASYSA KDTYSKPDSN GRKHMYVVRV LTGVFTKGRA DATA SEQUENCE GLVTPPPKNP HNPTDLFDSV TNNTRSPKLF VVFFDNQAYP EYLITFTA 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 459 N HA 0.000 nan 4.740 nan 0.000 0.220 459 N C 0.000 175.539 175.510 0.048 0.000 1.280 459 N CA 0.000 53.071 53.050 0.035 0.000 0.885 459 N CB 0.000 38.514 38.487 0.045 0.000 1.341 460 L N 2.020 123.207 121.223 -0.060 0.000 2.334 460 L HA 0.645 4.989 4.340 0.008 0.000 0.272 460 L C -2.083 174.504 176.870 -0.472 0.000 1.020 460 L CA -1.886 52.758 54.840 -0.328 0.000 0.812 460 L CB 1.438 43.331 42.059 -0.276 0.000 1.264 460 L HN 0.037 nan 8.230 nan 0.000 0.439 461 P HA -0.021 nan 4.420 nan 0.000 0.263 461 P C -0.355 176.763 177.300 -0.303 0.000 1.175 461 P CA 0.133 62.827 63.100 -0.677 0.000 0.761 461 P CB 0.455 31.431 31.700 -1.206 0.000 0.794 462 E N 0.954 121.111 120.200 -0.072 0.000 2.511 462 E HA -0.138 4.217 4.350 0.008 0.000 0.196 462 E C 1.227 177.896 176.600 0.114 0.000 1.066 462 E CA 0.674 57.081 56.400 0.012 0.000 0.871 462 E CB -0.517 29.190 29.700 0.012 0.000 0.863 462 E HN 0.577 nan 8.360 nan 0.000 0.520 463 H N -1.653 117.408 119.070 -0.017 0.000 2.549 463 H HA 0.079 4.639 4.556 0.007 0.000 0.279 463 H C -0.557 174.903 175.328 0.220 0.000 1.018 463 H CA -0.467 55.631 56.048 0.084 0.000 1.175 463 H CB -0.446 29.366 29.762 0.084 0.000 1.485 463 H HN 0.012 nan 8.280 nan 0.000 0.543 464 W N 3.309 124.402 121.300 -0.346 0.000 2.313 464 W HA 0.311 4.978 4.660 0.011 0.000 0.328 464 W C 0.613 177.007 176.519 -0.208 0.000 1.197 464 W CA -0.601 56.512 57.345 -0.387 0.000 1.235 464 W CB 1.069 30.329 29.460 -0.333 0.000 1.158 464 W HN 0.100 nan 8.180 nan 0.000 0.578 465 T N -0.249 114.277 114.554 -0.046 0.000 2.926 465 T HA 0.085 4.440 4.350 0.008 0.000 0.307 465 T C 0.014 174.706 174.700 -0.014 0.000 1.059 465 T CA -0.668 61.403 62.100 -0.048 0.000 1.122 465 T CB 0.593 69.396 68.868 -0.109 0.000 0.972 465 T HN 0.277 nan 8.240 nan 0.000 0.545 466 D N 1.809 122.209 120.400 0.000 0.000 2.515 466 D HA 0.085 4.729 4.640 0.008 0.000 0.232 466 D C 0.563 176.855 176.300 -0.014 0.000 1.157 466 D CA 0.891 54.899 54.000 0.013 0.000 0.871 466 D CB 0.269 41.079 40.800 0.016 0.000 1.200 466 D HN 0.594 nan 8.370 nan 0.000 0.466 467 M N 1.531 121.135 119.600 0.006 0.000 2.625 467 M HA 0.118 4.603 4.480 0.008 0.000 0.396 467 M C -0.624 175.698 176.300 0.037 0.000 1.174 467 M CA -0.578 54.710 55.300 -0.020 0.000 0.898 467 M CB 0.448 33.026 32.600 -0.038 0.000 1.450 467 M HN 0.220 nan 8.290 nan 0.000 0.522 468 N N 2.114 120.864 118.700 0.083 0.000 2.034 468 N HA -0.164 4.581 4.740 0.008 0.000 0.293 468 N C 0.257 176.001 175.510 0.389 0.000 1.336 468 N CA 1.331 54.516 53.050 0.226 0.000 0.819 468 N CB -0.086 38.561 38.487 0.266 0.000 1.071 468 N HN 0.445 nan 8.380 nan 0.000 0.495 469 H N -1.810 117.259 119.070 -0.002 0.000 4.339 469 H HA -0.176 4.385 4.556 0.007 0.000 0.128 469 H C -0.310 175.010 175.328 -0.013 0.000 0.719 469 H CA 1.519 57.566 56.048 -0.001 0.000 1.252 469 H CB -0.919 28.843 29.762 0.000 0.000 0.741 469 H HN 0.556 nan 8.280 nan 0.000 0.528 470 Q N 1.082 120.936 119.800 0.090 0.000 2.286 470 Q HA 0.204 4.548 4.340 0.008 0.000 0.257 470 Q C 1.196 177.182 176.000 -0.023 0.000 0.941 470 Q CA -0.374 55.442 55.803 0.022 0.000 0.912 470 Q CB 1.043 29.769 28.738 -0.020 0.000 1.192 470 Q HN 0.209 nan 8.270 nan 0.000 0.410 471 L N 2.118 123.299 121.223 -0.071 0.000 2.591 471 L HA 0.273 4.618 4.340 0.008 0.000 0.228 471 L C -0.055 176.781 176.870 -0.057 0.000 1.133 471 L CA 0.686 55.398 54.840 -0.213 0.000 0.880 471 L CB -0.815 40.929 42.059 -0.525 0.000 1.033 471 L HN 0.607 nan 8.230 nan 0.000 0.450 472 F N -0.327 119.516 119.950 -0.178 0.000 2.708 472 F HA 0.452 4.984 4.527 0.008 0.000 0.309 472 F C -1.242 174.462 175.800 -0.159 0.000 1.120 472 F CA -1.573 56.324 58.000 -0.173 0.000 0.978 472 F CB 0.846 39.732 39.000 -0.190 0.000 1.283 472 F HN -0.108 nan 8.300 nan 0.000 0.439 473 C N 5.733 124.238 119.300 -1.326 0.000 3.292 473 C HA 0.712 5.177 4.460 0.008 0.000 0.368 473 C C -1.868 172.516 174.990 -1.011 0.000 1.141 473 C CA -1.059 57.290 59.018 -1.115 0.000 1.194 473 C CB 1.143 28.573 27.740 -0.517 0.000 1.533 473 C HN 0.946 nan 8.230 nan 0.000 0.532 474 M N 3.575 122.757 119.600 -0.696 0.000 2.113 474 M HA 0.462 4.947 4.480 0.008 0.000 0.352 474 M C -0.425 175.704 176.300 -0.284 0.000 1.170 474 M CA -0.332 54.724 55.300 -0.407 0.000 1.053 474 M CB 1.272 33.740 32.600 -0.220 0.000 1.601 474 M HN 0.631 nan 8.290 nan 0.000 0.459 475 V N 3.714 123.473 119.914 -0.258 0.000 2.328 475 V HA 0.256 4.380 4.120 0.008 0.000 0.278 475 V C 0.238 176.281 176.094 -0.084 0.000 1.021 475 V CA -0.765 61.425 62.300 -0.184 0.000 0.838 475 V CB 1.273 32.957 31.823 -0.232 0.000 0.999 475 V HN 0.810 nan 8.190 nan 0.000 0.447 476 Q N 4.274 124.042 119.800 -0.053 0.000 2.296 476 Q HA 0.426 4.770 4.340 0.008 0.000 0.262 476 Q C -0.896 175.121 176.000 0.029 0.000 0.981 476 Q CA -0.217 55.587 55.803 0.000 0.000 0.905 476 Q CB 0.840 29.575 28.738 -0.004 0.000 1.186 476 Q HN 0.657 nan 8.270 nan 0.000 0.399 477 L N 2.900 124.180 121.223 0.096 0.000 2.379 477 L HA 0.357 4.702 4.340 0.008 0.000 0.269 477 L C -0.145 176.787 176.870 0.104 0.000 1.084 477 L CA -0.637 54.286 54.840 0.138 0.000 0.802 477 L CB 1.335 43.531 42.059 0.227 0.000 1.175 477 L HN 0.627 nan 8.230 nan 0.000 0.448 478 E N 2.944 123.156 120.200 0.019 0.000 2.146 478 E HA 0.311 4.665 4.350 0.008 0.000 0.282 478 E C -2.334 174.074 176.600 -0.321 0.000 0.989 478 E CA -1.760 54.562 56.400 -0.131 0.000 0.799 478 E CB 1.194 30.848 29.700 -0.077 0.000 1.088 478 E HN 0.165 nan 8.360 nan 0.000 0.397 479 P HA 0.061 nan 4.420 nan 0.000 0.269 479 P C 0.619 177.716 177.300 -0.337 0.000 1.211 479 P CA 0.985 63.481 63.100 -1.007 0.000 0.781 479 P CB 0.644 31.811 31.700 -0.889 0.000 0.877 480 G N -0.784 107.918 108.800 -0.163 0.000 2.253 480 G HA2 -0.202 3.762 3.960 0.008 0.000 0.251 480 G HA3 -0.202 3.762 3.960 0.008 0.000 0.251 480 G C 0.096 174.995 174.900 -0.001 0.000 0.998 480 G CA -0.213 44.855 45.100 -0.052 0.000 0.621 480 G HN 0.533 nan 8.290 nan 0.000 0.524 481 Q N 0.655 120.463 119.800 0.013 0.000 2.259 481 Q HA 0.563 4.907 4.340 0.008 0.000 0.249 481 Q C 1.366 177.425 176.000 0.099 0.000 0.914 481 Q CA 0.453 56.291 55.803 0.059 0.000 0.904 481 Q CB 1.444 30.222 28.738 0.066 0.000 1.213 481 Q HN 0.227 nan 8.270 nan 0.000 0.428 482 S N 2.262 118.009 115.700 0.078 0.000 2.372 482 S HA -0.269 4.205 4.470 0.008 0.000 0.227 482 S C 1.507 176.155 174.600 0.080 0.000 1.044 482 S CA 2.158 60.403 58.200 0.075 0.000 1.050 482 S CB 0.105 63.344 63.200 0.064 0.000 0.901 482 S HN 0.681 nan 8.310 nan 0.000 0.447 483 E N -1.060 119.198 120.200 0.096 0.000 2.038 483 E HA -0.236 4.118 4.350 0.008 0.000 0.195 483 E C 1.961 178.568 176.600 0.012 0.000 1.000 483 E CA 1.758 58.207 56.400 0.081 0.000 0.803 483 E CB -0.429 29.361 29.700 0.149 0.000 0.750 483 E HN 0.796 nan 8.360 nan 0.000 0.448 484 Y N 1.205 121.473 120.300 -0.055 0.000 2.114 484 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 484 Y C 2.121 177.979 175.900 -0.069 0.000 1.143 484 Y CA 1.925 59.975 58.100 -0.084 0.000 1.135 484 Y CB -0.161 38.271 38.460 -0.047 0.000 0.980 484 Y HN 0.086 nan 8.280 nan 0.000 0.499 485 N N -0.433 118.418 118.700 0.252 0.000 2.120 485 N HA -0.162 4.582 4.740 0.008 0.000 0.188 485 N C 1.788 177.324 175.510 0.043 0.000 1.024 485 N CA 1.980 55.135 53.050 0.176 0.000 0.852 485 N CB -0.781 37.795 38.487 0.150 0.000 1.003 485 N HN 0.381 nan 8.380 nan 0.000 0.424 486 T N 1.975 116.539 114.554 0.017 0.000 2.708 486 T HA -0.028 4.327 4.350 0.008 0.000 0.266 486 T C 1.871 176.553 174.700 -0.030 0.000 1.037 486 T CA 0.588 62.691 62.100 0.004 0.000 1.146 486 T CB -0.044 68.831 68.868 0.012 0.000 0.865 486 T HN 0.109 nan 8.240 nan 0.000 0.435 487 I N 1.449 121.938 120.570 -0.134 0.000 2.286 487 I HA -0.109 4.066 4.170 0.008 0.000 0.248 487 I C 2.383 178.442 176.117 -0.097 0.000 1.115 487 I CA 1.391 62.589 61.300 -0.169 0.000 1.392 487 I CB -1.003 36.736 38.000 -0.434 0.000 1.065 487 I HN 0.310 nan 8.210 nan 0.000 0.418 488 K N 0.971 121.261 120.400 -0.184 0.000 2.097 488 K HA -0.202 4.123 4.320 0.008 0.000 0.205 488 K C 1.576 178.220 176.600 0.073 0.000 1.050 488 K CA 1.630 57.856 56.287 -0.101 0.000 0.938 488 K CB 0.054 32.482 32.500 -0.121 0.000 0.718 488 K HN 0.140 nan 8.250 nan 0.000 0.442 489 D N 0.783 121.218 120.400 0.059 0.000 2.144 489 D HA -0.090 4.555 4.640 0.008 0.000 0.200 489 D C 1.589 177.949 176.300 0.099 0.000 0.978 489 D CA 1.142 55.188 54.000 0.077 0.000 0.833 489 D CB 0.111 40.947 40.800 0.060 0.000 0.961 489 D HN 0.264 nan 8.370 nan 0.000 0.470 490 K N -0.490 119.990 120.400 0.134 0.000 2.148 490 K HA -0.073 4.252 4.320 0.008 0.000 0.204 490 K C 1.925 178.689 176.600 0.273 0.000 1.050 490 K CA 0.424 56.836 56.287 0.210 0.000 0.942 490 K CB -0.075 32.566 32.500 0.235 0.000 0.724 490 K HN 0.127 nan 8.250 nan 0.000 0.446 491 F N 2.068 122.054 119.950 0.060 0.000 2.074 491 F HA -0.190 4.345 4.527 0.013 0.000 0.293 491 F C 2.459 178.169 175.800 -0.150 0.000 1.116 491 F CA 1.833 59.751 58.000 -0.137 0.000 1.212 491 F CB -0.640 38.240 39.000 -0.198 0.000 0.998 491 F HN -0.003 nan 8.300 nan 0.000 0.471 492 T N -1.554 113.023 114.554 0.040 0.000 2.977 492 T HA -0.183 4.172 4.350 0.008 0.000 0.271 492 T C 2.038 176.680 174.700 -0.097 0.000 1.105 492 T CA 1.155 63.228 62.100 -0.045 0.000 1.116 492 T CB -0.704 68.222 68.868 0.095 0.000 0.878 492 T HN 0.336 nan 8.240 nan 0.000 0.509 493 R N 1.605 122.069 120.500 -0.060 0.000 2.170 493 R HA -0.115 4.229 4.340 0.008 0.000 0.242 493 R C 2.016 178.268 176.300 -0.079 0.000 1.145 493 R CA 1.965 58.044 56.100 -0.035 0.000 0.984 493 R CB -0.291 30.020 30.300 0.018 0.000 0.869 493 R HN 0.701 nan 8.270 nan 0.000 0.455 494 T N -6.235 108.213 114.554 -0.178 0.000 3.041 494 T HA 0.176 4.530 4.350 0.008 0.000 0.276 494 T C 0.542 175.087 174.700 -0.259 0.000 0.948 494 T CA -0.392 61.601 62.100 -0.178 0.000 0.885 494 T CB 0.147 68.926 68.868 -0.148 0.000 1.175 494 T HN 0.123 nan 8.240 nan 0.000 0.529 495 C N 3.330 122.373 119.300 -0.428 0.000 2.624 495 C HA 0.477 4.942 4.460 0.008 0.000 0.263 495 C C 2.162 177.030 174.990 -0.203 0.000 1.587 495 C CA -0.138 58.616 59.018 -0.441 0.000 1.718 495 C CB -1.338 25.673 27.740 -1.215 0.000 3.050 495 C HN 0.743 nan 8.230 nan 0.000 0.517 496 S N 0.353 115.987 115.700 -0.111 0.000 2.500 496 S HA -0.134 4.341 4.470 0.008 0.000 0.239 496 S C 1.753 176.353 174.600 0.001 0.000 0.989 496 S CA 1.430 59.617 58.200 -0.022 0.000 0.951 496 S CB -0.304 62.882 63.200 -0.024 0.000 0.759 496 S HN 0.758 nan 8.310 nan 0.000 0.523 497 S N -0.557 115.113 115.700 -0.050 0.000 2.528 497 S HA 0.210 4.685 4.470 0.008 0.000 0.219 497 S C 0.115 174.628 174.600 -0.146 0.000 0.985 497 S CA -0.623 57.503 58.200 -0.125 0.000 0.914 497 S CB -0.439 62.625 63.200 -0.226 0.000 0.776 497 S HN 0.483 nan 8.310 nan 0.000 0.526 498 Y N 1.535 121.900 120.300 0.108 0.000 2.403 498 Y HA 0.682 5.232 4.550 -0.000 0.000 0.323 498 Y C 0.500 176.548 175.900 0.247 0.000 1.226 498 Y CA -0.646 57.599 58.100 0.241 0.000 1.235 498 Y CB 1.187 39.900 38.460 0.421 0.000 1.248 498 Y HN 0.240 nan 8.280 nan 0.000 0.489 499 A N 3.144 126.216 122.820 0.419 0.000 2.303 499 A HA 0.608 4.933 4.320 0.008 0.000 0.320 499 A C -0.777 176.940 177.584 0.222 0.000 1.192 499 A CA -0.709 51.480 52.037 0.254 0.000 0.821 499 A CB 0.105 19.202 19.000 0.162 0.000 1.188 499 A HN 0.742 nan 8.150 nan 0.000 0.492 500 I N 2.709 123.343 120.570 0.106 0.000 2.379 500 I HA 0.046 4.221 4.170 0.008 0.000 0.290 500 I C 1.453 177.603 176.117 0.054 0.000 1.063 500 I CA 0.139 61.435 61.300 -0.007 0.000 1.351 500 I CB 1.223 39.129 38.000 -0.158 0.000 1.410 500 I HN 1.080 nan 8.210 nan 0.000 0.505 501 E N 7.658 127.882 120.200 0.040 0.000 2.016 501 E HA -0.100 4.255 4.350 0.008 0.000 0.190 501 E C 0.173 176.806 176.600 0.054 0.000 0.985 501 E CA 1.073 57.493 56.400 0.034 0.000 0.802 501 E CB 0.416 30.114 29.700 -0.004 0.000 0.762 501 E HN 0.686 nan 8.360 nan 0.000 0.448 502 K N -0.746 119.677 120.400 0.038 0.000 2.575 502 K HA 0.450 4.774 4.320 0.008 0.000 0.279 502 K C -1.336 175.277 176.600 0.021 0.000 0.969 502 K CA -0.757 55.579 56.287 0.081 0.000 0.868 502 K CB 1.268 33.804 32.500 0.060 0.000 1.457 502 K HN -0.007 nan 8.250 nan 0.000 0.426 503 I N 1.537 122.144 120.570 0.061 0.000 2.418 503 I HA 0.286 4.460 4.170 0.008 0.000 0.287 503 I C -0.926 175.230 176.117 0.066 0.000 1.008 503 I CA -0.712 60.569 61.300 -0.031 0.000 1.104 503 I CB 2.072 39.911 38.000 -0.269 0.000 1.264 503 I HN 0.605 nan 8.210 nan 0.000 0.438 504 E N 5.547 125.794 120.200 0.079 0.000 2.187 504 E HA 0.396 4.750 4.350 0.008 0.000 0.268 504 E C -0.649 176.043 176.600 0.153 0.000 0.896 504 E CA -0.945 55.501 56.400 0.077 0.000 0.766 504 E CB 2.586 32.295 29.700 0.015 0.000 1.142 504 E HN 0.405 nan 8.360 nan 0.000 0.408 505 R N 3.668 124.231 120.500 0.105 0.000 2.389 505 R HA 0.223 4.568 4.340 0.008 0.000 0.295 505 R C -0.562 175.574 176.300 -0.273 0.000 1.075 505 R CA -0.200 55.867 56.100 -0.056 0.000 1.005 505 R CB 0.416 30.647 30.300 -0.115 0.000 0.987 505 R HN 0.543 nan 8.270 nan 0.000 0.452 506 I N 5.047 125.419 120.570 -0.330 0.000 2.304 506 I HA 0.112 4.287 4.170 0.008 0.000 0.291 506 I C 0.076 175.889 176.117 -0.506 0.000 1.018 506 I CA -0.121 60.989 61.300 -0.317 0.000 1.260 506 I CB 1.551 39.448 38.000 -0.171 0.000 1.390 506 I HN 0.476 nan 8.210 nan 0.000 0.475 507 Q N 5.582 124.941 119.800 -0.736 0.000 2.636 507 Q HA 0.242 4.587 4.340 0.008 0.000 0.233 507 Q C -0.521 175.212 176.000 -0.446 0.000 1.143 507 Q CA -0.365 54.696 55.803 -1.237 0.000 0.969 507 Q CB 0.811 28.710 28.738 -1.399 0.000 1.185 507 Q HN 0.440 nan 8.270 nan 0.000 0.546 508 N N 1.043 119.805 118.700 0.103 0.000 2.501 508 N HA 0.230 4.975 4.740 0.008 0.000 0.245 508 N C 0.316 176.149 175.510 0.537 0.000 0.974 508 N CA -0.012 53.270 53.050 0.386 0.000 0.941 508 N CB 1.526 40.263 38.487 0.417 0.000 1.122 508 N HN 0.534 nan 8.380 nan 0.000 0.507 509 A N 4.279 127.320 122.820 0.367 0.000 1.883 509 A HA -0.147 4.178 4.320 0.008 0.000 0.217 509 A C 1.450 179.354 177.584 0.533 0.000 1.186 509 A CA 1.299 53.581 52.037 0.409 0.000 0.624 509 A CB -0.518 18.590 19.000 0.180 0.000 0.822 509 A HN 0.613 nan 8.150 nan 0.000 0.444 510 F N -0.271 119.840 119.950 0.269 0.000 2.128 510 F HA 0.002 4.534 4.527 0.009 0.000 0.295 510 F C 2.229 178.172 175.800 0.239 0.000 1.100 510 F CA 0.365 58.486 58.000 0.201 0.000 1.260 510 F CB -1.270 37.806 39.000 0.127 0.000 1.009 510 F HN 0.082 nan 8.300 nan 0.000 0.476 511 L N -1.336 120.189 121.223 0.503 0.000 2.079 511 L HA -0.282 4.062 4.340 0.008 0.000 0.210 511 L C 2.597 179.786 176.870 0.531 0.000 1.081 511 L CA 1.390 56.522 54.840 0.486 0.000 0.752 511 L CB -0.599 41.760 42.059 0.501 0.000 0.896 511 L HN 0.378 nan 8.230 nan 0.000 0.433 512 W N 1.089 122.563 121.300 0.291 0.000 2.355 512 W HA -0.217 4.449 4.660 0.009 0.000 0.309 512 W C 2.347 178.894 176.519 0.046 0.000 1.206 512 W CA 1.488 58.799 57.345 -0.057 0.000 1.284 512 W CB -0.122 29.271 29.460 -0.112 0.000 1.145 512 W HN 0.274 nan 8.180 nan 0.000 0.502 513 Q N 0.221 120.128 119.800 0.177 0.000 2.030 513 Q HA -0.192 4.153 4.340 0.008 0.000 0.204 513 Q C 2.407 178.380 176.000 -0.045 0.000 0.986 513 Q CA 2.445 58.267 55.803 0.031 0.000 0.843 513 Q CB -0.618 28.201 28.738 0.136 0.000 0.904 513 Q HN 0.095 nan 8.270 nan 0.000 0.420 514 S N 0.213 115.943 115.700 0.050 0.000 2.348 514 S HA -0.200 4.274 4.470 0.008 0.000 0.221 514 S C 1.690 176.287 174.600 -0.006 0.000 1.033 514 S CA 1.329 59.547 58.200 0.031 0.000 1.010 514 S CB -0.543 62.717 63.200 0.100 0.000 0.891 514 S HN 0.412 nan 8.310 nan 0.000 0.442 515 Y N 2.384 122.635 120.300 -0.081 0.000 2.151 515 Y HA -0.226 4.329 4.550 0.009 0.000 0.284 515 Y C 2.502 178.229 175.900 -0.289 0.000 1.166 515 Y CA 1.758 59.774 58.100 -0.140 0.000 1.163 515 Y CB -0.354 38.045 38.460 -0.102 0.000 0.974 515 Y HN 0.152 nan 8.280 nan 0.000 0.511 516 Q N -0.488 119.043 119.800 -0.450 0.000 2.119 516 Q HA -0.119 4.225 4.340 0.008 0.000 0.201 516 Q C 2.556 178.327 176.000 -0.382 0.000 0.972 516 Q CA 1.449 56.919 55.803 -0.555 0.000 0.847 516 Q CB -0.740 27.595 28.738 -0.671 0.000 0.903 516 Q HN 0.476 nan 8.270 nan 0.000 0.433 517 V N 1.174 120.923 119.914 -0.275 0.000 2.343 517 V HA -0.255 3.870 4.120 0.008 0.000 0.247 517 V C 2.402 178.365 176.094 -0.218 0.000 1.051 517 V CA 1.969 64.149 62.300 -0.199 0.000 1.036 517 V CB -0.410 31.331 31.823 -0.135 0.000 0.654 517 V HN 0.314 nan 8.190 nan 0.000 0.451 518 K N 0.130 120.376 120.400 -0.257 0.000 2.211 518 K HA -0.186 4.138 4.320 0.008 0.000 0.203 518 K C 2.205 178.607 176.600 -0.332 0.000 1.050 518 K CA 1.446 57.578 56.287 -0.259 0.000 0.945 518 K CB -0.099 32.263 32.500 -0.230 0.000 0.732 518 K HN 0.373 nan 8.250 nan 0.000 0.451 519 K N 0.102 120.220 120.400 -0.470 0.000 2.116 519 K HA -0.051 4.274 4.320 0.008 0.000 0.203 519 K C 2.216 178.653 176.600 -0.270 0.000 1.052 519 K CA 0.448 56.472 56.287 -0.438 0.000 0.952 519 K CB 0.058 32.211 32.500 -0.579 0.000 0.729 519 K HN -0.031 nan 8.250 nan 0.000 0.446 520 R N 1.270 121.622 120.500 -0.247 0.000 2.091 520 R HA -0.144 4.200 4.340 0.008 0.000 0.238 520 R C 1.997 178.209 176.300 -0.146 0.000 1.136 520 R CA 1.755 57.750 56.100 -0.174 0.000 0.959 520 R CB -0.218 29.985 30.300 -0.161 0.000 0.856 520 R HN 0.423 nan 8.270 nan 0.000 0.437 521 Q N -0.731 118.976 119.800 -0.155 0.000 2.167 521 Q HA -0.091 4.253 4.340 0.008 0.000 0.202 521 Q C 2.002 177.931 176.000 -0.120 0.000 0.970 521 Q CA 1.397 57.123 55.803 -0.129 0.000 0.855 521 Q CB -0.023 28.636 28.738 -0.132 0.000 0.911 521 Q HN 0.294 nan 8.270 nan 0.000 0.438 522 M N 0.263 119.783 119.600 -0.134 0.000 2.447 522 M HA -0.091 4.393 4.480 0.008 0.000 0.264 522 M C 0.354 176.599 176.300 -0.093 0.000 1.095 522 M CA 0.977 56.211 55.300 -0.109 0.000 1.125 522 M CB 0.409 32.940 32.600 -0.115 0.000 1.389 522 M HN 0.005 nan 8.290 nan 0.000 0.459 523 D N 0.695 121.033 120.400 -0.103 0.000 2.183 523 D HA -0.041 4.603 4.640 0.008 0.000 0.203 523 D C 1.856 178.113 176.300 -0.072 0.000 0.969 523 D CA 1.262 55.211 54.000 -0.084 0.000 0.842 523 D CB -0.095 40.651 40.800 -0.090 0.000 0.957 523 D HN 0.430 nan 8.370 nan 0.000 0.484 524 I N 0.567 121.090 120.570 -0.077 0.000 2.333 524 I HA -0.167 4.007 4.170 0.008 0.000 0.246 524 I C 2.381 178.460 176.117 -0.064 0.000 1.106 524 I CA 0.773 62.033 61.300 -0.068 0.000 1.411 524 I CB -0.042 37.916 38.000 -0.070 0.000 1.082 524 I HN -0.099 nan 8.210 nan 0.000 0.420 525 K N 0.744 121.101 120.400 -0.070 0.000 2.097 525 K HA -0.095 4.229 4.320 0.008 0.000 0.205 525 K C 0.677 177.240 176.600 -0.062 0.000 1.050 525 K CA 0.969 57.215 56.287 -0.068 0.000 0.938 525 K CB 0.193 32.648 32.500 -0.076 0.000 0.718 525 K HN 0.233 nan 8.250 nan 0.000 0.442 531 N N 0.205 118.889 118.700 -0.026 0.000 2.220 531 N HA 0.027 4.772 4.740 0.008 0.000 0.195 531 N C -0.275 175.208 175.510 -0.045 0.000 1.123 531 N CA 0.216 53.248 53.050 -0.030 0.000 0.874 531 N CB 1.327 39.785 38.487 -0.049 0.000 0.995 531 N HN 0.504 nan 8.380 nan 0.000 0.498 532 E N 0.829 121.005 120.200 -0.041 0.000 2.171 532 E HA 0.380 4.735 4.350 0.008 0.000 0.271 532 E C -0.769 175.785 176.600 -0.077 0.000 0.916 532 E CA -0.475 55.904 56.400 -0.035 0.000 0.774 532 E CB 1.516 31.230 29.700 0.023 0.000 1.128 532 E HN -0.072 nan 8.360 nan 0.000 0.403 533 R N 2.960 123.373 120.500 -0.144 0.000 2.740 533 R HA 0.406 4.751 4.340 0.008 0.000 0.282 533 R C -1.288 174.913 176.300 -0.166 0.000 0.969 533 R CA -0.980 55.008 56.100 -0.188 0.000 0.918 533 R CB 1.279 31.361 30.300 -0.363 0.000 1.175 533 R HN 0.356 nan 8.270 nan 0.000 0.464 534 L N 4.832 125.974 121.223 -0.134 0.000 2.270 534 L HA 0.428 4.773 4.340 0.008 0.000 0.286 534 L C -1.338 175.376 176.870 -0.260 0.000 1.059 534 L CA 0.194 54.945 54.840 -0.148 0.000 0.839 534 L CB 0.396 42.405 42.059 -0.084 0.000 1.221 534 L HN 0.471 nan 8.230 nan 0.000 0.431 535 L N 3.287 124.345 121.223 -0.274 0.000 2.256 535 L HA 0.606 4.950 4.340 0.008 0.000 0.261 535 L C -0.948 175.780 176.870 -0.237 0.000 1.022 535 L CA -0.875 53.819 54.840 -0.244 0.000 0.828 535 L CB 1.590 43.619 42.059 -0.049 0.000 1.374 535 L HN 0.228 nan 8.230 nan 0.000 0.436 536 F N -1.002 119.091 119.950 0.238 0.000 2.450 536 F HA 0.445 4.977 4.527 0.008 0.000 0.332 536 F C -0.189 175.829 175.800 0.363 0.000 1.093 536 F CA -0.500 57.670 58.000 0.284 0.000 1.003 536 F CB 1.268 40.388 39.000 0.200 0.000 1.151 536 F HN 0.323 nan 8.300 nan 0.000 0.474 537 H N 0.642 120.017 119.070 0.510 0.000 3.078 537 H HA 0.543 5.103 4.556 0.007 0.000 0.319 537 H C -0.343 175.251 175.328 0.442 0.000 0.995 537 H CA -0.551 55.710 56.048 0.355 0.000 1.417 537 H CB 1.064 30.975 29.762 0.248 0.000 1.598 537 H HN 0.768 nan 8.280 nan 0.000 0.515 538 G N 3.105 111.927 108.800 0.036 0.000 2.338 538 G HA2 0.453 4.417 3.960 0.008 0.000 0.298 538 G HA3 0.453 4.417 3.960 0.008 0.000 0.298 538 G C -0.607 174.343 174.900 0.084 0.000 1.140 538 G CA -0.247 44.951 45.100 0.164 0.000 0.860 538 G HN 0.586 nan 8.290 nan 0.000 0.470 539 T N 0.528 115.235 114.554 0.256 0.000 2.865 539 T HA 0.497 4.851 4.350 0.008 0.000 0.294 539 T C -0.433 174.388 174.700 0.202 0.000 1.119 539 T CA -0.565 61.686 62.100 0.252 0.000 1.007 539 T CB 1.316 70.432 68.868 0.413 0.000 1.225 539 T HN 0.661 nan 8.240 nan 0.000 0.515 540 D N 1.098 121.585 120.400 0.145 0.000 2.371 540 D HA 0.474 5.118 4.640 0.008 0.000 0.242 540 D C 1.385 177.708 176.300 0.039 0.000 1.218 540 D CA -0.044 54.014 54.000 0.097 0.000 0.945 540 D CB 0.397 41.232 40.800 0.058 0.000 1.137 540 D HN 0.540 nan 8.370 nan 0.000 0.464 541 A N 0.509 123.322 122.820 -0.013 0.000 1.972 541 A HA -0.186 4.138 4.320 0.008 0.000 0.219 541 A C 1.582 179.095 177.584 -0.118 0.000 1.169 541 A CA 1.443 53.348 52.037 -0.220 0.000 0.635 541 A CB -0.637 18.307 19.000 -0.092 0.000 0.810 541 A HN 0.610 nan 8.150 nan 0.000 0.446 542 D N -0.160 120.223 120.400 -0.029 0.000 2.264 542 D HA -0.031 4.614 4.640 0.008 0.000 0.208 542 D C 1.799 178.114 176.300 0.026 0.000 0.966 542 D CA 1.307 55.305 54.000 -0.003 0.000 0.864 542 D CB -0.149 40.653 40.800 0.004 0.000 0.933 542 D HN 0.389 nan 8.370 nan 0.000 0.499 543 S N -0.349 115.383 115.700 0.053 0.000 2.528 543 S HA 0.020 4.495 4.470 0.008 0.000 0.219 543 S C 2.194 176.888 174.600 0.156 0.000 0.985 543 S CA -0.178 58.088 58.200 0.110 0.000 0.914 543 S CB 0.481 63.768 63.200 0.145 0.000 0.776 543 S HN 0.061 nan 8.310 nan 0.000 0.526 544 V N 3.129 123.108 119.914 0.109 0.000 2.255 544 V HA -0.138 3.986 4.120 0.008 0.000 0.247 544 V C -0.651 175.516 176.094 0.122 0.000 1.051 544 V CA 1.930 64.320 62.300 0.150 0.000 1.018 544 V CB -1.576 30.215 31.823 -0.055 0.000 0.641 544 V HN 0.309 nan 8.190 nan 0.000 0.445 545 P HA -0.221 nan 4.420 nan 0.000 0.215 545 P C 1.618 178.923 177.300 0.008 0.000 1.157 545 P CA 1.763 64.883 63.100 0.034 0.000 0.874 545 P CB -0.174 31.550 31.700 0.040 0.000 0.790 546 Y N 0.164 120.449 120.300 -0.025 0.000 2.181 546 Y HA -0.185 4.369 4.550 0.007 0.000 0.288 546 Y C 2.040 177.894 175.900 -0.076 0.000 1.146 546 Y CA 1.349 59.456 58.100 0.013 0.000 1.164 546 Y CB -0.875 37.601 38.460 0.027 0.000 0.982 546 Y HN -0.299 nan 8.280 nan 0.000 0.515 547 V N 1.121 121.003 119.914 -0.054 0.000 2.626 547 V HA -0.276 3.848 4.120 0.008 0.000 0.252 547 V C 1.895 177.700 176.094 -0.482 0.000 1.067 547 V CA 1.808 63.871 62.300 -0.396 0.000 1.081 547 V CB -0.713 30.748 31.823 -0.602 0.000 0.686 547 V HN 0.473 nan 8.190 nan 0.000 0.468 548 N N 0.308 118.851 118.700 -0.263 0.000 2.084 548 N HA -0.155 4.590 4.740 0.008 0.000 0.190 548 N C 1.917 177.108 175.510 -0.532 0.000 1.030 548 N CA 1.345 54.277 53.050 -0.196 0.000 0.849 548 N CB -0.316 38.188 38.487 0.027 0.000 1.012 548 N HN 0.513 nan 8.380 nan 0.000 0.423 549 Q N -0.256 119.066 119.800 -0.797 0.000 2.096 549 Q HA -0.007 4.337 4.340 0.008 0.000 0.197 549 Q C 1.039 176.494 176.000 -0.909 0.000 0.964 549 Q CA 1.104 56.263 55.803 -1.073 0.000 0.838 549 Q CB -0.161 27.820 28.738 -1.261 0.000 0.906 549 Q HN 0.657 nan 8.270 nan 0.000 0.444 550 H N -1.103 117.605 119.070 -0.604 0.000 3.046 550 H HA 0.329 4.890 4.556 0.008 0.000 0.262 550 H C 1.097 176.188 175.328 -0.395 0.000 1.044 550 H CA 0.739 56.458 56.048 -0.548 0.000 1.209 550 H CB 1.382 30.562 29.762 -0.970 0.000 1.507 550 H HN 0.294 nan 8.280 nan 0.000 0.507 551 G N 1.322 109.881 108.800 -0.402 0.000 2.542 551 G HA2 -0.253 3.711 3.960 0.008 0.000 0.235 551 G HA3 -0.253 3.711 3.960 0.008 0.000 0.235 551 G C -0.786 173.851 174.900 -0.439 0.000 1.286 551 G CA -0.404 44.425 45.100 -0.451 0.000 0.904 551 G HN 0.155 nan 8.290 nan 0.000 0.577 552 F N 1.595 121.556 119.950 0.018 0.000 2.408 552 F HA 0.592 5.122 4.527 0.006 0.000 0.344 552 F C 0.599 176.468 175.800 0.115 0.000 1.112 552 F CA -0.749 57.273 58.000 0.036 0.000 1.096 552 F CB 1.765 40.753 39.000 -0.021 0.000 1.129 552 F HN 0.473 nan 8.300 nan 0.000 0.486 553 N N 2.902 121.771 118.700 0.281 0.000 2.392 553 N HA 0.214 4.958 4.740 0.008 0.000 0.283 553 N C 0.771 176.361 175.510 0.133 0.000 1.003 553 N CA -0.672 52.498 53.050 0.200 0.000 0.892 553 N CB 1.352 39.944 38.487 0.174 0.000 1.193 553 N HN 0.737 nan 8.380 nan 0.000 0.487 554 R N 1.413 121.976 120.500 0.105 0.000 2.193 554 R HA 0.101 4.446 4.340 0.008 0.000 0.213 554 R C 0.724 177.060 176.300 0.061 0.000 1.055 554 R CA 0.731 56.873 56.100 0.070 0.000 0.995 554 R CB -0.101 30.223 30.300 0.041 0.000 0.893 554 R HN 0.264 nan 8.270 nan 0.000 0.459 555 S N 0.607 116.337 115.700 0.051 0.000 2.453 555 S HA -0.032 4.442 4.470 0.008 0.000 0.231 555 S C 1.445 176.049 174.600 0.007 0.000 1.005 555 S CA 0.892 59.110 58.200 0.029 0.000 0.949 555 S CB 0.056 63.268 63.200 0.021 0.000 0.774 555 S HN 0.495 nan 8.310 nan 0.000 0.510 556 C N 1.661 120.961 119.300 0.000 0.000 3.038 556 C HA 0.607 5.072 4.460 0.008 0.000 0.279 556 C C 1.374 176.378 174.990 0.023 0.000 1.276 556 C CA -1.491 57.512 59.018 -0.026 0.000 1.697 556 C CB -1.526 26.148 27.740 -0.110 0.000 2.032 556 C HN 0.553 nan 8.230 nan 0.000 0.636 557 A N 1.368 124.224 122.820 0.059 0.000 2.540 557 A HA 0.475 4.799 4.320 0.008 0.000 0.239 557 A C 0.799 178.423 177.584 0.067 0.000 1.061 557 A CA 0.795 52.888 52.037 0.093 0.000 0.758 557 A CB -0.062 19.005 19.000 0.112 0.000 0.991 557 A HN 0.580 nan 8.150 nan 0.000 0.502 558 G N 0.960 109.800 108.800 0.067 0.000 2.420 558 G HA2 0.452 4.417 3.960 0.008 0.000 0.284 558 G HA3 0.452 4.417 3.960 0.008 0.000 0.284 558 G C 0.042 174.927 174.900 -0.025 0.000 1.177 558 G CA -0.614 44.501 45.100 0.026 0.000 0.841 558 G HN 0.890 nan 8.290 nan 0.000 0.527 559 K N 1.104 121.483 120.400 -0.034 0.000 2.472 559 K HA -0.011 4.314 4.320 0.008 0.000 0.280 559 K C 0.495 177.017 176.600 -0.131 0.000 1.028 559 K CA -0.004 56.241 56.287 -0.071 0.000 1.045 559 K CB 0.136 32.610 32.500 -0.042 0.000 0.902 559 K HN 0.542 nan 8.250 nan 0.000 0.478 560 N N 2.929 121.461 118.700 -0.280 0.000 2.513 560 N HA 0.210 4.954 4.740 0.008 0.000 0.274 560 N C 0.717 176.167 175.510 -0.100 0.000 1.189 560 N CA 0.482 53.370 53.050 -0.270 0.000 0.975 560 N CB 1.179 39.227 38.487 -0.731 0.000 1.157 560 N HN 0.617 nan 8.380 nan 0.000 0.465 561 A N 2.004 124.825 122.820 0.002 0.000 1.892 561 A HA -0.100 4.225 4.320 0.008 0.000 0.218 561 A C 0.781 178.355 177.584 -0.016 0.000 1.188 561 A CA 1.964 53.998 52.037 -0.005 0.000 0.631 561 A CB -0.741 18.274 19.000 0.025 0.000 0.822 561 A HN 0.639 nan 8.150 nan 0.000 0.447 562 V N -0.911 119.008 119.914 0.008 0.000 2.378 562 V HA 0.658 4.783 4.120 0.008 0.000 0.288 562 V C -0.318 175.664 176.094 -0.187 0.000 1.016 562 V CA -0.040 62.206 62.300 -0.090 0.000 0.840 562 V CB 1.273 33.066 31.823 -0.050 0.000 0.994 562 V HN 0.392 nan 8.190 nan 0.000 0.431 563 S N 5.084 120.633 115.700 -0.250 0.000 2.438 563 S HA 0.595 5.070 4.470 0.008 0.000 0.293 563 S C -0.421 174.041 174.600 -0.229 0.000 1.141 563 S CA -0.395 57.745 58.200 -0.101 0.000 1.080 563 S CB 0.574 63.762 63.200 -0.020 0.000 0.978 563 S HN 0.802 nan 8.310 nan 0.000 0.479 564 Y N 3.706 124.185 120.300 0.298 0.000 2.681 564 Y HA 0.509 5.064 4.550 0.007 0.000 0.267 564 Y C 1.156 177.180 175.900 0.206 0.000 1.166 564 Y CA 0.157 58.362 58.100 0.174 0.000 1.209 564 Y CB 0.587 39.096 38.460 0.082 0.000 1.161 564 Y HN 0.977 nan 8.280 nan 0.000 0.534 565 G N 0.318 109.335 108.800 0.361 0.000 2.347 565 G HA2 0.068 4.033 3.960 0.008 0.000 0.321 565 G HA3 0.068 4.033 3.960 0.008 0.000 0.321 565 G C -1.446 173.688 174.900 0.390 0.000 1.412 565 G CA -1.356 43.999 45.100 0.425 0.000 0.990 565 G HN 0.019 nan 8.290 nan 0.000 0.637 566 K N 0.882 121.536 120.400 0.425 0.000 2.231 566 K HA 0.567 4.892 4.320 0.008 0.000 0.255 566 K C 0.470 177.184 176.600 0.189 0.000 1.108 566 K CA 0.060 56.513 56.287 0.276 0.000 0.997 566 K CB 1.164 33.787 32.500 0.204 0.000 1.549 566 K HN 1.005 nan 8.250 nan 0.000 0.419 567 G N 0.502 109.266 108.800 -0.060 0.000 2.782 567 G HA2 0.293 4.258 3.960 0.008 0.000 0.304 567 G HA3 0.293 4.258 3.960 0.008 0.000 0.304 567 G C -0.950 173.871 174.900 -0.131 0.000 1.315 567 G CA -0.651 44.263 45.100 -0.310 0.000 0.791 567 G HN 0.269 nan 8.290 nan 0.000 0.519 568 T N -1.441 113.007 114.554 -0.177 0.000 2.845 568 T HA 0.610 4.964 4.350 0.008 0.000 0.288 568 T C -0.794 173.705 174.700 -0.336 0.000 0.980 568 T CA -0.231 61.784 62.100 -0.141 0.000 1.071 568 T CB 1.028 69.787 68.868 -0.183 0.000 0.941 568 T HN 0.313 nan 8.240 nan 0.000 0.487 569 Y N 1.355 121.382 120.300 -0.455 0.000 2.352 569 Y HA 0.611 5.165 4.550 0.007 0.000 0.326 569 Y C -0.301 175.187 175.900 -0.686 0.000 1.166 569 Y CA -1.209 56.665 58.100 -0.376 0.000 1.182 569 Y CB 1.389 39.736 38.460 -0.187 0.000 1.216 569 Y HN 0.599 nan 8.280 nan 0.000 0.474 570 F N 0.870 120.872 119.950 0.086 0.000 2.581 570 F HA 0.665 5.196 4.527 0.006 0.000 0.311 570 F C -0.241 175.586 175.800 0.045 0.000 1.113 570 F CA -1.067 56.975 58.000 0.070 0.000 0.935 570 F CB 1.516 40.502 39.000 -0.024 0.000 1.232 570 F HN 0.466 nan 8.300 nan 0.000 0.445 571 A N 1.845 124.809 122.820 0.240 0.000 2.303 571 A HA 0.659 4.983 4.320 0.008 0.000 0.317 571 A C 0.534 178.257 177.584 0.231 0.000 1.149 571 A CA -0.483 51.625 52.037 0.118 0.000 0.822 571 A CB 1.043 20.119 19.000 0.126 0.000 1.131 571 A HN 0.687 nan 8.150 nan 0.000 0.493 572 V N 1.073 121.071 119.914 0.141 0.000 2.323 572 V HA -0.051 4.074 4.120 0.008 0.000 0.244 572 V C 0.445 176.717 176.094 0.297 0.000 1.041 572 V CA 1.585 63.991 62.300 0.176 0.000 1.025 572 V CB -0.546 31.336 31.823 0.098 0.000 0.656 572 V HN 0.767 nan 8.190 nan 0.000 0.451 573 D N -0.596 119.948 120.400 0.240 0.000 2.175 573 D HA 0.471 5.115 4.640 0.008 0.000 0.248 573 D C 0.875 177.232 176.300 0.095 0.000 1.047 573 D CA 0.456 54.574 54.000 0.196 0.000 0.883 573 D CB 1.910 42.764 40.800 0.089 0.000 1.180 573 D HN 0.132 nan 8.370 nan 0.000 0.438 574 A N 1.745 124.323 122.820 -0.403 0.000 2.015 574 A HA -0.160 4.165 4.320 0.008 0.000 0.219 574 A C 2.045 179.338 177.584 -0.484 0.000 1.163 574 A CA 1.655 53.060 52.037 -1.054 0.000 0.646 574 A CB -0.478 17.542 19.000 -1.632 0.000 0.806 574 A HN 0.570 nan 8.150 nan 0.000 0.448 575 S N -1.325 114.198 115.700 -0.296 0.000 2.387 575 S HA -0.289 4.186 4.470 0.008 0.000 0.230 575 S C 1.895 176.496 174.600 0.001 0.000 1.035 575 S CA 1.570 59.688 58.200 -0.137 0.000 1.014 575 S CB -0.848 62.315 63.200 -0.062 0.000 0.836 575 S HN 0.649 nan 8.310 nan 0.000 0.466 576 Y N 2.513 122.783 120.300 -0.051 0.000 2.133 576 Y HA -0.057 4.498 4.550 0.007 0.000 0.287 576 Y C 2.613 178.548 175.900 0.059 0.000 1.134 576 Y CA 1.745 59.861 58.100 0.026 0.000 1.133 576 Y CB -0.503 37.965 38.460 0.014 0.000 0.987 576 Y HN 0.297 nan 8.280 nan 0.000 0.502 577 S N 0.127 115.938 115.700 0.186 0.000 2.474 577 S HA -0.082 4.393 4.470 0.008 0.000 0.235 577 S C 1.896 176.589 174.600 0.156 0.000 0.997 577 S CA 0.678 58.953 58.200 0.124 0.000 0.949 577 S CB -0.446 62.843 63.200 0.148 0.000 0.766 577 S HN 0.565 nan 8.310 nan 0.000 0.517 578 A N 1.103 123.959 122.820 0.060 0.000 2.235 578 A HA 0.100 4.425 4.320 0.008 0.000 0.208 578 A C 0.721 178.363 177.584 0.096 0.000 1.172 578 A CA 0.253 52.330 52.037 0.066 0.000 0.786 578 A CB -0.171 18.732 19.000 -0.161 0.000 0.804 578 A HN 0.389 nan 8.150 nan 0.000 0.479 579 K N 1.036 121.495 120.400 0.099 0.000 2.401 579 K HA 0.120 4.445 4.320 0.008 0.000 0.278 579 K C -0.125 176.459 176.600 -0.026 0.000 1.018 579 K CA -0.129 56.170 56.287 0.019 0.000 0.981 579 K CB 0.557 33.004 32.500 -0.089 0.000 0.933 579 K HN 0.066 nan 8.250 nan 0.000 0.477 580 D N 1.247 121.619 120.400 -0.046 0.000 2.190 580 D HA -0.174 4.470 4.640 0.008 0.000 0.200 580 D C 1.686 177.905 176.300 -0.136 0.000 0.992 580 D CA 1.801 55.762 54.000 -0.064 0.000 0.854 580 D CB -0.244 40.526 40.800 -0.050 0.000 0.936 580 D HN 0.740 nan 8.370 nan 0.000 0.462 581 T N -2.231 112.156 114.554 -0.279 0.000 2.929 581 T HA -0.186 4.168 4.350 0.008 0.000 0.271 581 T C 1.575 175.989 174.700 -0.477 0.000 1.085 581 T CA 1.043 62.881 62.100 -0.437 0.000 1.125 581 T CB -0.274 68.200 68.868 -0.657 0.000 0.874 581 T HN 0.166 nan 8.240 nan 0.000 0.494 582 Y N 2.157 122.415 120.300 -0.070 0.000 2.453 582 Y HA 0.321 4.875 4.550 0.006 0.000 0.273 582 Y C 2.183 178.075 175.900 -0.013 0.000 1.130 582 Y CA -0.044 58.020 58.100 -0.059 0.000 1.271 582 Y CB -0.439 37.976 38.460 -0.076 0.000 1.253 582 Y HN 0.193 nan 8.280 nan 0.000 0.512 583 S N 2.101 117.914 115.700 0.188 0.000 4.069 583 S HA 0.105 4.579 4.470 0.008 0.000 0.192 583 S C 0.050 174.664 174.600 0.023 0.000 1.441 583 S CA -0.669 57.607 58.200 0.127 0.000 0.994 583 S CB -0.726 62.577 63.200 0.171 0.000 1.456 583 S HN 0.229 nan 8.310 nan 0.000 0.458 584 K N 2.220 122.638 120.400 0.031 0.000 2.472 584 K HA 0.084 4.408 4.320 0.008 0.000 0.280 584 K C -2.603 173.989 176.600 -0.014 0.000 1.028 584 K CA -1.339 54.944 56.287 -0.007 0.000 1.045 584 K CB 0.083 32.583 32.500 0.000 0.000 0.902 584 K HN 0.201 nan 8.250 nan 0.000 0.478 585 P HA -0.024 nan 4.420 nan 0.000 0.267 585 P C -1.012 176.274 177.300 -0.023 0.000 1.205 585 P CA -0.231 62.825 63.100 -0.073 0.000 0.765 585 P CB 0.616 32.273 31.700 -0.072 0.000 0.828 586 D N 1.000 121.401 120.400 0.002 0.000 2.356 586 D HA -0.025 4.620 4.640 0.008 0.000 0.258 586 D C 1.076 177.375 176.300 -0.001 0.000 1.279 586 D CA -0.302 53.713 54.000 0.024 0.000 1.016 586 D CB -0.326 40.518 40.800 0.074 0.000 1.107 586 D HN 0.247 nan 8.370 nan 0.000 0.544 587 S N -1.099 114.604 115.700 0.004 0.000 2.442 587 S HA -0.161 4.314 4.470 0.008 0.000 0.236 587 S C 1.110 175.705 174.600 -0.008 0.000 1.007 587 S CA 0.516 58.714 58.200 -0.004 0.000 0.965 587 S CB -0.528 62.671 63.200 -0.000 0.000 0.773 587 S HN 0.494 nan 8.310 nan 0.000 0.504 588 N N 1.196 119.891 118.700 -0.009 0.000 2.336 588 N HA 0.182 4.926 4.740 0.008 0.000 0.189 588 N C 1.257 176.747 175.510 -0.034 0.000 1.113 588 N CA 0.789 53.830 53.050 -0.016 0.000 0.858 588 N CB 0.516 38.996 38.487 -0.010 0.000 0.970 588 N HN 0.678 nan 8.380 nan 0.000 0.471 589 G N 1.128 109.900 108.800 -0.046 0.000 2.175 589 G HA2 -0.269 3.695 3.960 0.008 0.000 0.244 589 G HA3 -0.269 3.695 3.960 0.008 0.000 0.244 589 G C 0.105 174.924 174.900 -0.135 0.000 0.982 589 G CA -0.274 44.786 45.100 -0.068 0.000 0.641 589 G HN 0.216 nan 8.290 nan 0.000 0.527 590 R N 0.828 121.230 120.500 -0.164 0.000 2.490 590 R HA 0.659 5.004 4.340 0.008 0.000 0.280 590 R C 0.576 176.574 176.300 -0.502 0.000 1.077 590 R CA 0.300 56.202 56.100 -0.331 0.000 1.065 590 R CB 0.578 30.704 30.300 -0.291 0.000 1.003 590 R HN 0.390 nan 8.270 nan 0.000 0.470 591 K N 1.605 121.501 120.400 -0.841 0.000 2.267 591 K HA 0.437 4.761 4.320 0.008 0.000 0.246 591 K C -1.008 174.991 176.600 -1.002 0.000 0.954 591 K CA -0.852 54.884 56.287 -0.918 0.000 0.824 591 K CB 1.834 33.567 32.500 -1.279 0.000 1.167 591 K HN 0.548 nan 8.250 nan 0.000 0.431 592 H N 1.196 120.145 119.070 -0.200 0.000 2.667 592 H HA 0.446 5.010 4.556 0.012 0.000 0.353 592 H C -0.767 174.657 175.328 0.160 0.000 1.072 592 H CA -0.871 55.168 56.048 -0.014 0.000 1.214 592 H CB 1.616 31.345 29.762 -0.055 0.000 1.600 592 H HN 0.522 nan 8.280 nan 0.000 0.527 593 M N 1.307 121.085 119.600 0.298 0.000 2.421 593 M HA 0.539 5.024 4.480 0.008 0.000 0.287 593 M C -1.956 174.485 176.300 0.236 0.000 1.183 593 M CA -0.856 54.640 55.300 0.326 0.000 0.916 593 M CB 2.248 35.073 32.600 0.374 0.000 1.701 593 M HN 0.417 nan 8.290 nan 0.000 0.470 594 Y N 1.177 121.758 120.300 0.469 0.000 2.352 594 Y HA 0.612 5.170 4.550 0.014 0.000 0.326 594 Y C -0.112 176.058 175.900 0.450 0.000 1.166 594 Y CA -0.664 57.704 58.100 0.446 0.000 1.182 594 Y CB 1.893 40.679 38.460 0.542 0.000 1.216 594 Y HN 0.490 nan 8.280 nan 0.000 0.474 595 V N 4.393 124.618 119.914 0.517 0.000 2.383 595 V HA 0.385 4.510 4.120 0.008 0.000 0.275 595 V C -0.486 175.773 176.094 0.274 0.000 1.036 595 V CA -0.703 61.798 62.300 0.335 0.000 0.889 595 V CB 0.785 32.823 31.823 0.358 0.000 0.985 595 V HN 0.498 nan 8.190 nan 0.000 0.459 596 V N 5.027 125.013 119.914 0.120 0.000 2.604 596 V HA 0.507 4.631 4.120 0.008 0.000 0.305 596 V C 0.007 176.039 176.094 -0.104 0.000 1.043 596 V CA -1.081 61.232 62.300 0.021 0.000 0.888 596 V CB 2.017 33.784 31.823 -0.094 0.000 0.995 596 V HN 0.778 nan 8.190 nan 0.000 0.429 597 R N 2.412 122.863 120.500 -0.082 0.000 2.220 597 R HA 0.548 4.892 4.340 0.008 0.000 0.340 597 R C -0.924 175.256 176.300 -0.199 0.000 1.076 597 R CA -0.085 55.955 56.100 -0.100 0.000 0.920 597 R CB 0.969 31.258 30.300 -0.017 0.000 1.062 597 R HN 0.602 nan 8.270 nan 0.000 0.469 598 V N 5.658 125.435 119.914 -0.229 0.000 2.417 598 V HA 0.218 4.343 4.120 0.008 0.000 0.291 598 V C 0.329 176.351 176.094 -0.120 0.000 1.024 598 V CA -0.784 61.331 62.300 -0.309 0.000 0.861 598 V CB 1.745 33.151 31.823 -0.695 0.000 0.985 598 V HN 0.668 nan 8.190 nan 0.000 0.436 599 L N 5.265 126.498 121.223 0.016 0.000 2.415 599 L HA 0.122 4.467 4.340 0.008 0.000 0.269 599 L C 1.790 178.636 176.870 -0.040 0.000 1.244 599 L CA -0.013 54.817 54.840 -0.016 0.000 1.113 599 L CB 0.190 42.223 42.059 -0.043 0.000 1.352 599 L HN 0.963 nan 8.230 nan 0.000 0.433 600 T N -1.813 112.671 114.554 -0.117 0.000 2.942 600 T HA 0.081 4.436 4.350 0.008 0.000 0.265 600 T C 1.509 176.283 174.700 0.124 0.000 1.062 600 T CA 0.426 62.469 62.100 -0.095 0.000 1.139 600 T CB 0.019 68.571 68.868 -0.527 0.000 0.883 600 T HN 0.661 nan 8.240 nan 0.000 0.468 601 G N 1.379 110.223 108.800 0.073 0.000 2.634 601 G HA2 -0.287 3.677 3.960 0.008 0.000 0.309 601 G HA3 -0.287 3.677 3.960 0.008 0.000 0.309 601 G C -0.038 174.941 174.900 0.131 0.000 1.265 601 G CA 0.241 45.392 45.100 0.085 0.000 0.998 601 G HN 0.877 nan 8.290 nan 0.000 0.551 602 V N 1.957 121.937 119.914 0.110 0.000 2.432 602 V HA 0.636 4.760 4.120 0.008 0.000 0.275 602 V C 0.200 176.442 176.094 0.247 0.000 1.043 602 V CA 0.460 62.788 62.300 0.046 0.000 0.925 602 V CB 0.363 32.238 31.823 0.087 0.000 0.985 602 V HN 0.897 nan 8.190 nan 0.000 0.466 603 F N 2.075 122.133 119.950 0.181 0.000 2.620 603 F HA 0.911 5.443 4.527 0.008 0.000 0.320 603 F C -0.227 175.334 175.800 -0.399 0.000 1.069 603 F CA -0.959 57.041 58.000 0.001 0.000 0.953 603 F CB 1.945 41.035 39.000 0.151 0.000 1.322 603 F HN 0.391 nan 8.300 nan 0.000 0.479 604 T N -0.157 114.174 114.554 -0.372 0.000 2.865 604 T HA 0.327 4.682 4.350 0.008 0.000 0.294 604 T C -1.326 173.264 174.700 -0.184 0.000 1.119 604 T CA -0.937 60.870 62.100 -0.489 0.000 1.007 604 T CB 1.603 69.806 68.868 -1.108 0.000 1.225 604 T HN 0.930 nan 8.240 nan 0.000 0.515 605 K N 1.197 121.509 120.400 -0.147 0.000 2.448 605 K HA 0.436 4.760 4.320 0.008 0.000 0.278 605 K C 0.673 177.239 176.600 -0.056 0.000 1.009 605 K CA -0.033 56.176 56.287 -0.130 0.000 0.995 605 K CB -0.006 32.443 32.500 -0.085 0.000 0.917 605 K HN 0.681 nan 8.250 nan 0.000 0.481 606 G N 2.774 111.568 108.800 -0.010 0.000 2.525 606 G HA2 0.491 4.456 3.960 0.008 0.000 0.287 606 G HA3 0.491 4.456 3.960 0.008 0.000 0.287 606 G C -0.991 174.088 174.900 0.299 0.000 1.350 606 G CA -0.684 44.519 45.100 0.171 0.000 1.039 606 G HN 0.819 nan 8.290 nan 0.000 0.513 607 R N -2.378 118.283 120.500 0.268 0.000 2.664 607 R HA 0.608 4.953 4.340 0.008 0.000 0.260 607 R C -0.466 175.912 176.300 0.130 0.000 1.062 607 R CA -0.554 55.653 56.100 0.177 0.000 0.902 607 R CB 0.695 31.061 30.300 0.111 0.000 1.258 607 R HN 0.923 nan 8.270 nan 0.000 0.465 608 A N 0.916 123.769 122.820 0.055 0.000 2.547 608 A HA 0.425 4.749 4.320 0.008 0.000 0.233 608 A C 1.477 179.105 177.584 0.073 0.000 1.067 608 A CA 1.092 53.166 52.037 0.061 0.000 0.763 608 A CB -0.689 18.315 19.000 0.007 0.000 1.007 608 A HN 1.896 nan 8.150 nan 0.000 0.506 609 G N -0.286 108.565 108.800 0.086 0.000 2.179 609 G HA2 -0.204 3.761 3.960 0.008 0.000 0.260 609 G HA3 -0.204 3.761 3.960 0.008 0.000 0.260 609 G C 0.172 175.108 174.900 0.060 0.000 0.977 609 G CA 0.317 45.456 45.100 0.065 0.000 0.641 609 G HN 0.834 nan 8.290 nan 0.000 0.533 610 L N 1.197 122.471 121.223 0.085 0.000 2.410 610 L HA 0.354 4.699 4.340 0.008 0.000 0.273 610 L C 1.973 178.868 176.870 0.042 0.000 1.144 610 L CA 0.271 55.113 54.840 0.004 0.000 0.863 610 L CB 1.297 43.339 42.059 -0.028 0.000 1.140 610 L HN 0.302 nan 8.230 nan 0.000 0.463 611 V N -0.848 119.020 119.914 -0.077 0.000 3.635 611 V HA 0.206 4.330 4.120 0.008 0.000 0.266 611 V C 0.688 176.673 176.094 -0.183 0.000 1.316 611 V CA 0.628 62.923 62.300 -0.009 0.000 1.060 611 V CB 0.450 32.275 31.823 0.004 0.000 0.820 611 V HN 0.837 nan 8.190 nan 0.000 0.447 612 T N -2.906 111.369 114.554 -0.465 0.000 2.841 612 T HA 0.695 5.049 4.350 0.008 0.000 0.296 612 T C -3.367 170.803 174.700 -0.883 0.000 1.166 612 T CA -2.038 59.691 62.100 -0.618 0.000 1.007 612 T CB 1.826 70.589 68.868 -0.175 0.000 1.253 612 T HN 0.055 nan 8.240 nan 0.000 0.511 613 P HA 0.374 nan 4.420 nan 0.000 0.271 613 P C -2.557 174.718 177.300 -0.041 0.000 1.218 613 P CA -1.055 61.907 63.100 -0.231 0.000 0.780 613 P CB -0.506 31.289 31.700 0.159 0.000 0.901 614 P HA 0.243 nan 4.420 nan 0.000 0.274 614 P C -2.506 174.892 177.300 0.164 0.000 1.237 614 P CA -1.628 61.543 63.100 0.118 0.000 0.793 614 P CB -0.913 30.892 31.700 0.174 0.000 0.977 615 P HA 0.163 nan 4.420 nan 0.000 0.275 615 P C 0.546 177.757 177.300 -0.148 0.000 1.227 615 P CA -0.079 62.988 63.100 -0.055 0.000 0.781 615 P CB 0.539 32.206 31.700 -0.056 0.000 0.906 616 K N 1.019 121.153 120.400 -0.444 0.000 2.152 616 K HA -0.111 4.213 4.320 0.008 0.000 0.206 616 K C 0.798 177.268 176.600 -0.216 0.000 1.048 616 K CA 1.246 57.147 56.287 -0.644 0.000 0.933 616 K CB -0.080 32.018 32.500 -0.670 0.000 0.721 616 K HN 0.440 nan 8.250 nan 0.000 0.447 617 N N -0.690 117.919 118.700 -0.151 0.000 2.410 617 N HA 0.138 4.883 4.740 0.008 0.000 0.287 617 N C -2.535 172.902 175.510 -0.121 0.000 1.044 617 N CA -2.003 50.992 53.050 -0.093 0.000 0.881 617 N CB 1.950 40.406 38.487 -0.052 0.000 1.405 617 N HN -0.308 nan 8.380 nan 0.000 0.490 618 P HA -0.127 nan 4.420 nan 0.000 0.217 618 P C 0.460 177.555 177.300 -0.343 0.000 1.148 618 P CA 1.473 64.376 63.100 -0.329 0.000 0.834 618 P CB 0.154 31.530 31.700 -0.540 0.000 0.783 619 H N -3.515 115.549 119.070 -0.010 0.000 2.575 619 H HA 0.177 4.737 4.556 0.008 0.000 0.267 619 H C 0.528 175.845 175.328 -0.019 0.000 0.966 619 H CA 0.350 56.392 56.048 -0.012 0.000 1.165 619 H CB -0.096 29.660 29.762 -0.010 0.000 1.433 619 H HN 0.109 nan 8.280 nan 0.000 0.544 620 N N 1.484 120.209 118.700 0.041 0.000 2.918 620 N HA 0.126 4.870 4.740 0.008 0.000 0.270 620 N C -2.260 173.234 175.510 -0.026 0.000 1.536 620 N CA -2.121 50.932 53.050 0.006 0.000 0.877 620 N CB 0.923 39.404 38.487 -0.009 0.000 1.190 620 N HN -0.071 nan 8.380 nan 0.000 0.492 621 P HA -0.042 nan 4.420 nan 0.000 0.231 621 P C 1.061 178.348 177.300 -0.022 0.000 1.158 621 P CA 1.069 64.154 63.100 -0.025 0.000 0.763 621 P CB 0.211 31.904 31.700 -0.010 0.000 0.805 622 T N -5.346 109.193 114.554 -0.025 0.000 3.037 622 T HA 0.035 4.389 4.350 0.008 0.000 0.252 622 T C 0.691 175.363 174.700 -0.046 0.000 1.073 622 T CA 0.017 62.102 62.100 -0.025 0.000 1.091 622 T CB -0.662 68.192 68.868 -0.022 0.000 0.935 622 T HN -0.150 nan 8.240 nan 0.000 0.488 623 D N 1.777 122.137 120.400 -0.067 0.000 2.435 623 D HA 0.328 4.973 4.640 0.008 0.000 0.230 623 D C -0.233 175.982 176.300 -0.141 0.000 1.215 623 D CA -0.276 53.664 54.000 -0.100 0.000 0.947 623 D CB -0.222 40.512 40.800 -0.110 0.000 1.048 623 D HN 0.429 nan 8.370 nan 0.000 0.512 624 L N 2.374 123.534 121.223 -0.104 0.000 2.387 624 L HA 0.433 4.777 4.340 0.008 0.000 0.266 624 L C 0.558 177.361 176.870 -0.111 0.000 1.059 624 L CA -1.130 53.666 54.840 -0.072 0.000 0.801 624 L CB 0.570 42.658 42.059 0.048 0.000 1.223 624 L HN 0.186 nan 8.230 nan 0.000 0.456 625 F N 0.187 120.164 119.950 0.044 0.000 2.444 625 F HA 0.033 4.565 4.527 0.008 0.000 0.331 625 F C 1.508 177.382 175.800 0.123 0.000 1.167 625 F CA 0.111 58.154 58.000 0.073 0.000 1.262 625 F CB 0.367 39.424 39.000 0.095 0.000 1.196 625 F HN 0.488 nan 8.300 nan 0.000 0.583 626 D N -0.369 120.249 120.400 0.365 0.000 2.249 626 D HA 0.010 4.655 4.640 0.008 0.000 0.205 626 D C 0.472 176.983 176.300 0.352 0.000 0.962 626 D CA 0.969 55.138 54.000 0.281 0.000 0.860 626 D CB 0.233 41.145 40.800 0.186 0.000 0.955 626 D HN 0.424 nan 8.370 nan 0.000 0.505 627 S N -0.844 115.098 115.700 0.403 0.000 2.672 627 S HA 0.557 5.032 4.470 0.008 0.000 0.271 627 S C -0.820 174.005 174.600 0.376 0.000 1.171 627 S CA -0.899 57.546 58.200 0.408 0.000 0.817 627 S CB 1.990 65.382 63.200 0.320 0.000 1.150 627 S HN -0.036 nan 8.310 nan 0.000 0.478 628 V N -1.917 118.183 119.914 0.311 0.000 3.001 628 V HA 0.980 5.105 4.120 0.008 0.000 0.314 628 V C -0.241 175.803 176.094 -0.083 0.000 1.099 628 V CA -0.152 62.230 62.300 0.137 0.000 0.989 628 V CB 1.182 33.119 31.823 0.190 0.000 1.040 628 V HN 1.272 nan 8.190 nan 0.000 0.434 629 T N 0.290 114.670 114.554 -0.290 0.000 2.831 629 T HA 0.392 4.747 4.350 0.008 0.000 0.287 629 T C 0.724 174.966 174.700 -0.763 0.000 1.070 629 T CA 0.000 61.701 62.100 -0.665 0.000 1.010 629 T CB 1.894 70.155 68.868 -1.012 0.000 1.264 629 T HN 1.056 nan 8.240 nan 0.000 0.532 630 N N 1.583 119.729 118.700 -0.922 0.000 2.376 630 N HA 0.020 4.764 4.740 0.008 0.000 0.177 630 N C 0.196 175.344 175.510 -0.603 0.000 1.024 630 N CA 0.401 52.728 53.050 -1.206 0.000 0.893 630 N CB 0.009 38.013 38.487 -0.805 0.000 0.980 630 N HN 0.549 nan 8.380 nan 0.000 0.439 631 N N 0.255 118.696 118.700 -0.432 0.000 2.616 631 N HA 0.022 4.767 4.740 0.008 0.000 0.281 631 N C 0.113 175.521 175.510 -0.170 0.000 1.145 631 N CA 0.101 53.013 53.050 -0.229 0.000 0.919 631 N CB 1.486 39.879 38.487 -0.158 0.000 1.509 631 N HN 0.092 nan 8.380 nan 0.000 0.537 632 T N 0.716 115.231 114.554 -0.065 0.000 2.788 632 T HA -0.153 4.201 4.350 0.008 0.000 0.268 632 T C 1.705 176.468 174.700 0.105 0.000 1.044 632 T CA 0.895 63.052 62.100 0.096 0.000 1.139 632 T CB 0.132 69.063 68.868 0.104 0.000 0.867 632 T HN 0.521 nan 8.240 nan 0.000 0.454 633 R N 1.094 121.615 120.500 0.035 0.000 2.115 633 R HA 0.066 4.410 4.340 0.008 0.000 0.230 633 R C 0.753 177.069 176.300 0.026 0.000 1.111 633 R CA 1.213 57.335 56.100 0.036 0.000 0.976 633 R CB -0.092 30.218 30.300 0.017 0.000 0.870 633 R HN 0.370 nan 8.270 nan 0.000 0.445 634 S N 0.814 116.504 115.700 -0.016 0.000 2.293 634 S HA 0.360 4.834 4.470 0.008 0.000 0.154 634 S C -2.714 171.821 174.600 -0.108 0.000 1.602 634 S CA -1.449 56.731 58.200 -0.033 0.000 1.260 634 S CB 1.242 64.428 63.200 -0.023 0.000 1.270 634 S HN 0.046 nan 8.310 nan 0.000 0.416 635 P HA 0.267 nan 4.420 nan 0.000 0.271 635 P C 0.104 177.225 177.300 -0.300 0.000 1.233 635 P CA -0.202 62.666 63.100 -0.386 0.000 0.764 635 P CB 0.680 32.055 31.700 -0.542 0.000 0.825 636 K N 3.000 123.193 120.400 -0.345 0.000 2.380 636 K HA 0.274 4.599 4.320 0.008 0.000 0.198 636 K C 0.129 176.528 176.600 -0.334 0.000 1.070 636 K CA 0.022 56.161 56.287 -0.247 0.000 1.040 636 K CB -0.005 32.383 32.500 -0.186 0.000 0.903 636 K HN 0.311 nan 8.250 nan 0.000 0.549 637 L N -2.007 118.917 121.223 -0.499 0.000 2.518 637 L HA 0.655 5.000 4.340 0.008 0.000 0.257 637 L C -1.436 175.037 176.870 -0.661 0.000 0.980 637 L CA -1.005 53.588 54.840 -0.412 0.000 0.837 637 L CB 1.122 42.978 42.059 -0.339 0.000 1.410 637 L HN -0.136 nan 8.230 nan 0.000 0.410 638 F N 0.808 120.647 119.950 -0.185 0.000 2.577 638 F HA 0.874 5.405 4.527 0.007 0.000 0.318 638 F C -0.291 175.379 175.800 -0.217 0.000 1.065 638 F CA -0.963 56.909 58.000 -0.212 0.000 0.929 638 F CB 2.666 41.552 39.000 -0.189 0.000 1.237 638 F HN 0.342 nan 8.300 nan 0.000 0.468 639 V N 2.926 122.762 119.914 -0.130 0.000 2.531 639 V HA 0.634 4.758 4.120 0.008 0.000 0.301 639 V C -0.788 175.109 176.094 -0.329 0.000 1.034 639 V CA -0.922 61.100 62.300 -0.463 0.000 0.865 639 V CB 1.715 33.032 31.823 -0.842 0.000 0.995 639 V HN 0.627 nan 8.190 nan 0.000 0.424 640 V N 1.808 121.549 119.914 -0.288 0.000 2.628 640 V HA 0.655 4.779 4.120 0.008 0.000 0.306 640 V C -0.402 175.494 176.094 -0.330 0.000 1.045 640 V CA -0.301 61.930 62.300 -0.116 0.000 0.905 640 V CB 1.741 33.637 31.823 0.122 0.000 0.997 640 V HN 0.647 nan 8.190 nan 0.000 0.436 641 F N 3.076 123.030 119.950 0.008 0.000 2.654 641 F HA 0.595 5.127 4.527 0.009 0.000 0.303 641 F C -0.025 175.459 175.800 -0.526 0.000 1.099 641 F CA -0.375 57.480 58.000 -0.242 0.000 1.270 641 F CB 0.281 39.067 39.000 -0.356 0.000 1.024 641 F HN 0.378 nan 8.300 nan 0.000 0.548 642 F N -0.239 119.849 119.950 0.231 0.000 2.577 642 F HA 0.331 4.862 4.527 0.007 0.000 0.318 642 F C 1.052 176.948 175.800 0.161 0.000 1.065 642 F CA -1.222 56.883 58.000 0.176 0.000 0.929 642 F CB 0.954 40.041 39.000 0.146 0.000 1.237 642 F HN -0.308 nan 8.300 nan 0.000 0.468 643 D N 0.250 120.859 120.400 0.347 0.000 2.144 643 D HA -0.108 4.537 4.640 0.008 0.000 0.199 643 D C 0.494 176.951 176.300 0.260 0.000 0.984 643 D CA 1.561 55.716 54.000 0.259 0.000 0.834 643 D CB -0.004 40.926 40.800 0.216 0.000 0.955 643 D HN 0.364 nan 8.370 nan 0.000 0.465 644 N N 0.140 118.990 118.700 0.251 0.000 2.401 644 N HA 0.080 4.825 4.740 0.008 0.000 0.264 644 N C 0.627 176.315 175.510 0.295 0.000 1.238 644 N CA -0.047 53.160 53.050 0.261 0.000 0.889 644 N CB 0.659 39.257 38.487 0.185 0.000 1.196 644 N HN 0.157 nan 8.380 nan 0.000 0.511 645 Q N -0.021 119.951 119.800 0.287 0.000 2.392 645 Q HA 0.338 4.683 4.340 0.008 0.000 0.203 645 Q C -0.331 175.870 176.000 0.335 0.000 0.917 645 Q CA 0.147 56.101 55.803 0.251 0.000 0.939 645 Q CB 0.530 29.388 28.738 0.199 0.000 1.063 645 Q HN 0.372 nan 8.270 nan 0.000 0.516 646 A N 0.134 123.131 122.820 0.294 0.000 2.393 646 A HA 0.484 4.808 4.320 0.008 0.000 0.306 646 A C -2.008 175.614 177.584 0.063 0.000 1.050 646 A CA -0.481 51.577 52.037 0.035 0.000 0.724 646 A CB 0.809 19.693 19.000 -0.194 0.000 1.248 646 A HN 0.246 nan 8.150 nan 0.000 0.424 647 Y N 3.821 123.858 120.300 -0.438 0.000 2.328 647 Y HA 0.576 5.131 4.550 0.008 0.000 0.336 647 Y C -2.636 173.258 175.900 -0.010 0.000 0.960 647 Y CA -2.635 55.309 58.100 -0.261 0.000 1.134 647 Y CB 2.186 40.326 38.460 -0.533 0.000 1.166 647 Y HN 0.456 nan 8.280 nan 0.000 0.464 648 P HA 0.119 nan 4.420 nan 0.000 0.274 648 P C -0.045 176.982 177.300 -0.455 0.000 1.291 648 P CA 0.381 63.340 63.100 -0.236 0.000 0.815 648 P CB 1.000 32.417 31.700 -0.472 0.000 0.897 649 E N 2.333 122.459 120.200 -0.123 0.000 2.251 649 E HA 0.004 4.359 4.350 0.008 0.000 0.194 649 E C -0.414 175.901 176.600 -0.474 0.000 0.964 649 E CA 0.573 56.855 56.400 -0.196 0.000 0.868 649 E CB 0.265 29.942 29.700 -0.038 0.000 0.828 649 E HN 0.378 nan 8.360 nan 0.000 0.481 650 Y N -0.464 119.937 120.300 0.168 0.000 2.524 650 Y HA 0.393 4.948 4.550 0.009 0.000 0.347 650 Y C -0.887 175.098 175.900 0.142 0.000 1.005 650 Y CA -1.117 57.054 58.100 0.118 0.000 1.025 650 Y CB 1.634 40.144 38.460 0.083 0.000 1.275 650 Y HN -0.107 nan 8.280 nan 0.000 0.460 651 L N 4.329 125.659 121.223 0.178 0.000 2.298 651 L HA 0.613 4.958 4.340 0.008 0.000 0.284 651 L C -1.268 175.591 176.870 -0.018 0.000 1.013 651 L CA -0.453 54.345 54.840 -0.072 0.000 0.824 651 L CB 0.452 42.408 42.059 -0.171 0.000 1.221 651 L HN 0.530 nan 8.230 nan 0.000 0.418 652 I N 4.871 125.427 120.570 -0.022 0.000 2.297 652 I HA 0.241 4.416 4.170 0.008 0.000 0.291 652 I C -0.091 176.045 176.117 0.030 0.000 1.033 652 I CA -0.252 61.011 61.300 -0.060 0.000 1.253 652 I CB 1.057 38.938 38.000 -0.198 0.000 1.396 652 I HN 0.561 nan 8.210 nan 0.000 0.476 653 T N 7.527 122.073 114.554 -0.013 0.000 2.767 653 T HA 0.607 4.962 4.350 0.008 0.000 0.288 653 T C -0.422 174.272 174.700 -0.010 0.000 0.963 653 T CA -0.271 61.779 62.100 -0.083 0.000 1.019 653 T CB 0.498 69.313 68.868 -0.089 0.000 0.923 653 T HN 0.453 nan 8.240 nan 0.000 0.468 654 F N -0.139 119.642 119.950 -0.282 0.000 2.685 654 F HA 0.859 5.384 4.527 -0.004 0.000 0.315 654 F C -0.282 175.454 175.800 -0.107 0.000 1.126 654 F CA -1.205 56.679 58.000 -0.194 0.000 0.950 654 F CB 1.376 40.223 39.000 -0.256 0.000 1.360 654 F HN 0.576 nan 8.300 nan 0.000 0.469 655 T N -0.792 113.819 114.554 0.095 0.000 2.838 655 T HA 0.855 5.209 4.350 0.008 0.000 0.292 655 T C -0.388 174.512 174.700 0.333 0.000 1.113 655 T CA -0.466 61.665 62.100 0.051 0.000 1.008 655 T CB 1.193 70.073 68.868 0.019 0.000 1.259 655 T HN 1.310 nan 8.240 nan 0.000 0.520 656 A N 0.000 122.958 122.820 0.230 0.000 2.254 656 A HA 0.000 4.325 4.320 0.008 0.000 0.244 656 A CA 0.000 52.142 52.037 0.175 0.000 0.836 656 A CB 0.000 19.053 19.000 0.089 0.000 0.831 656 A HN 0.000 nan 8.150 nan 0.000 0.486