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 2asu_1_B DATA FIRST_RESID 484 DATA SEQUENCE VVGGHPGNSP WTVSLRNRQG QHFcGGSLVK EQWILTARQc FSScHMPLTG DATA SEQUENCE YEVWLGTLFQ NPQHGEPSLQ RVPVAKMVcG PSGSQLVLLK LERSVTLNQR DATA SEQUENCE VALICLPPEW YVVPPGTKcE IAGWGETKGT GNDTVLNVAL LNVISNQEcN DATA SEQUENCE IKHRGRVRES EMcTEGLLAP VGAcEGDYGG PLAcFTHNSW VLEGIIIPNR DATA SEQUENCE VcARSRWPAV FTRVSVFVDW IHKVM 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 484 V HA 0.000 nan 4.120 nan 0.000 0.244 484 V C 0.000 176.070 176.094 -0.040 0.000 1.182 484 V CA 0.000 62.267 62.300 -0.054 0.000 1.235 484 V CB 0.000 31.768 31.823 -0.092 0.000 1.184 485 V N 3.297 123.201 119.914 -0.017 0.000 2.509 485 V HA 0.731 4.851 4.120 0.000 0.000 0.284 485 V C 1.308 177.402 176.094 0.000 0.000 1.047 485 V CA 0.969 63.266 62.300 -0.005 0.000 0.952 485 V CB 1.087 32.913 31.823 0.007 0.000 0.988 485 V HN 1.641 nan 8.190 nan 0.000 0.469 486 G N 3.302 112.105 108.800 0.005 0.000 2.148 486 G HA2 -0.151 3.809 3.960 0.000 0.000 0.254 486 G HA3 -0.151 3.809 3.960 0.000 0.000 0.254 486 G C 0.475 175.388 174.900 0.022 0.000 0.981 486 G CA 0.238 45.349 45.100 0.019 0.000 0.670 486 G HN 1.303 nan 8.290 nan 0.000 0.528 487 G N -0.667 108.123 108.800 -0.017 0.000 2.736 487 G HA2 0.837 4.797 3.960 0.000 0.000 0.229 487 G HA3 0.837 4.797 3.960 0.000 0.000 0.229 487 G C -0.387 174.501 174.900 -0.020 0.000 1.380 487 G CA 0.050 45.101 45.100 -0.081 0.000 1.040 487 G HN 1.523 nan 8.290 nan 0.000 0.568 488 H N -3.173 115.868 119.070 -0.048 0.000 3.037 488 H HA 0.583 5.139 4.556 0.000 0.000 0.355 488 H C -3.100 172.176 175.328 -0.087 0.000 1.263 488 H CA -2.268 53.747 56.048 -0.054 0.000 1.129 488 H CB 0.700 30.436 29.762 -0.042 0.000 1.861 488 H HN 0.264 nan 8.280 nan 0.000 0.546 489 P HA 0.290 nan 4.420 nan 0.000 0.262 489 P C 0.071 177.367 177.300 -0.007 0.000 1.182 489 P CA 0.744 63.820 63.100 -0.041 0.000 0.761 489 P CB 0.685 32.372 31.700 -0.023 0.000 0.795 490 G N 2.373 111.089 108.800 -0.140 0.000 2.645 490 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 490 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 490 G C -1.541 173.218 174.900 -0.236 0.000 1.415 490 G CA -0.955 44.063 45.100 -0.137 0.000 0.785 490 G HN 0.586 nan 8.290 nan 0.000 0.483 491 N N -1.613 116.942 118.700 -0.242 0.000 2.370 491 N HA 0.668 5.408 4.740 0.000 0.000 0.303 491 N C -0.867 174.391 175.510 -0.419 0.000 1.103 491 N CA -0.742 52.121 53.050 -0.312 0.000 0.848 491 N CB 2.402 40.727 38.487 -0.271 0.000 1.235 491 N HN 0.477 nan 8.380 nan 0.000 0.496 492 S N 0.488 115.882 115.700 -0.511 0.000 2.511 492 S HA 0.362 4.832 4.470 0.000 0.000 0.233 492 S C -2.349 171.753 174.600 -0.829 0.000 1.104 492 S CA -0.997 56.758 58.200 -0.741 0.000 1.129 492 S CB 0.863 63.762 63.200 -0.501 0.000 1.159 492 S HN 0.615 nan 8.310 nan 0.000 0.451 493 P HA 0.127 nan 4.420 nan 0.000 0.241 493 P C 0.637 177.701 177.300 -0.393 0.000 1.191 493 P CA 0.345 63.067 63.100 -0.630 0.000 0.771 493 P CB -0.272 31.085 31.700 -0.572 0.000 0.929 494 W N -0.749 120.524 121.300 -0.046 0.000 3.278 494 W HA 0.341 5.001 4.660 0.000 0.000 0.308 494 W C -0.132 176.410 176.519 0.039 0.000 1.253 494 W CA -0.265 57.084 57.345 0.007 0.000 1.759 494 W CB -1.704 27.758 29.460 0.004 0.000 1.093 494 W HN -0.330 nan 8.180 nan 0.000 0.648 495 T N 2.819 117.433 114.554 0.100 0.000 2.817 495 T HA 0.430 4.780 4.350 0.000 0.000 0.293 495 T C 0.085 174.954 174.700 0.282 0.000 0.964 495 T CA -0.354 61.848 62.100 0.170 0.000 1.085 495 T CB 1.612 70.474 68.868 -0.011 0.000 0.921 495 T HN 0.034 nan 8.240 nan 0.000 0.502 496 V N 0.522 120.647 119.914 0.352 0.000 3.001 496 V HA 0.901 5.021 4.120 0.000 0.000 0.314 496 V C -0.240 176.061 176.094 0.345 0.000 1.099 496 V CA -0.984 61.520 62.300 0.340 0.000 0.989 496 V CB 2.170 34.124 31.823 0.218 0.000 1.040 496 V HN 0.751 nan 8.190 nan 0.000 0.434 497 S N 2.609 118.356 115.700 0.078 0.000 2.437 497 S HA 0.721 5.191 4.470 0.000 0.000 0.305 497 S C -0.822 173.684 174.600 -0.158 0.000 1.109 497 S CA -0.547 57.598 58.200 -0.092 0.000 1.099 497 S CB 0.679 63.544 63.200 -0.559 0.000 1.004 497 S HN 0.705 nan 8.310 nan 0.000 0.475 498 L N 5.648 126.685 121.223 -0.310 0.000 2.290 498 L HA 0.558 4.898 4.340 0.000 0.000 0.284 498 L C 0.610 177.167 176.870 -0.522 0.000 1.078 498 L CA 0.299 54.868 54.840 -0.451 0.000 0.815 498 L CB 0.744 42.308 42.059 -0.825 0.000 1.162 498 L HN 0.600 nan 8.230 nan 0.000 0.435 499 R N 2.460 122.811 120.500 -0.249 0.000 2.494 499 R HA 0.418 4.758 4.340 0.000 0.000 0.305 499 R C -0.258 175.914 176.300 -0.213 0.000 0.959 499 R CA -0.868 55.042 56.100 -0.316 0.000 0.864 499 R CB 1.692 31.520 30.300 -0.786 0.000 1.159 499 R HN 0.701 nan 8.270 nan 0.000 0.446 500 N N 1.137 119.624 118.700 -0.356 0.000 2.443 500 N HA 0.099 4.839 4.740 0.000 0.000 0.294 500 N C 0.872 175.937 175.510 -0.742 0.000 1.289 500 N CA -0.391 52.075 53.050 -0.973 0.000 0.966 500 N CB 0.556 38.610 38.487 -0.721 0.000 1.122 500 N HN 0.417 nan 8.380 nan 0.000 0.569 501 R N -1.495 118.628 120.500 -0.628 0.000 2.092 501 R HA -0.010 4.330 4.340 0.000 0.000 0.231 501 R C 0.882 177.083 176.300 -0.165 0.000 1.119 501 R CA 1.222 57.156 56.100 -0.276 0.000 0.970 501 R CB -0.094 30.129 30.300 -0.128 0.000 0.864 501 R HN 0.549 nan 8.270 nan 0.000 0.440 502 Q N -0.780 118.919 119.800 -0.169 0.000 2.387 502 Q HA 0.167 4.507 4.340 0.000 0.000 0.211 502 Q C 0.667 176.615 176.000 -0.085 0.000 0.952 502 Q CA 0.747 56.491 55.803 -0.098 0.000 0.957 502 Q CB 0.571 29.258 28.738 -0.085 0.000 1.002 502 Q HN 0.533 nan 8.270 nan 0.000 0.502 503 G N -0.069 108.656 108.800 -0.125 0.000 2.166 503 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 503 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 503 G C -0.129 174.596 174.900 -0.291 0.000 0.986 503 G CA 0.167 45.187 45.100 -0.134 0.000 0.683 503 G HN 0.412 nan 8.290 nan 0.000 0.527 504 Q N -0.501 119.156 119.800 -0.238 0.000 2.235 504 Q HA 0.461 4.801 4.340 0.000 0.000 0.250 504 Q C 0.253 176.131 176.000 -0.203 0.000 0.909 504 Q CA -0.908 54.783 55.803 -0.187 0.000 0.910 504 Q CB 1.031 29.710 28.738 -0.098 0.000 1.223 504 Q HN 0.535 nan 8.270 nan 0.000 0.432 505 H N 2.021 120.921 119.070 -0.283 0.000 3.070 505 H HA -0.044 4.512 4.556 0.000 0.000 0.313 505 H C -0.141 175.150 175.328 -0.061 0.000 0.997 505 H CA 0.559 56.449 56.048 -0.264 0.000 1.438 505 H CB 0.213 29.798 29.762 -0.295 0.000 1.455 505 H HN 0.646 nan 8.280 nan 0.000 0.575 506 F N 1.139 120.608 119.950 -0.800 0.000 2.834 506 F HA 0.433 4.960 4.527 0.000 0.000 0.332 506 F C -0.439 175.034 175.800 -0.545 0.000 1.056 506 F CA -0.743 56.933 58.000 -0.541 0.000 1.178 506 F CB -0.046 38.774 39.000 -0.301 0.000 1.037 506 F HN 0.487 nan 8.300 nan 0.000 0.580 507 c N 0.302 118.133 118.600 -1.282 0.000 3.275 507 c HA 0.731 5.301 4.570 0.000 0.000 0.340 507 c C 0.535 174.412 174.090 -0.354 0.000 1.366 507 c CA -0.535 55.399 56.329 -0.658 0.000 1.227 507 c CB 1.172 43.300 42.510 -0.635 0.000 1.512 507 c HN 0.714 nan 8.230 nan 0.000 0.461 508 G N -0.106 108.696 108.800 0.004 0.000 2.531 508 G HA2 0.805 4.765 3.960 0.000 0.000 0.313 508 G HA3 0.805 4.765 3.960 0.000 0.000 0.313 508 G C -0.310 174.664 174.900 0.125 0.000 1.238 508 G CA 0.228 45.440 45.100 0.186 0.000 0.994 508 G HN 1.436 nan 8.290 nan 0.000 0.493 509 G N -1.664 107.251 108.800 0.191 0.000 2.623 509 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 509 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 509 G C -1.310 173.719 174.900 0.214 0.000 1.437 509 G CA -0.355 44.857 45.100 0.187 0.000 0.798 509 G HN 0.828 nan 8.290 nan 0.000 0.488 510 S N -0.312 115.511 115.700 0.204 0.000 2.552 510 S HA 0.434 4.904 4.470 0.000 0.000 0.314 510 S C -0.696 174.027 174.600 0.206 0.000 1.099 510 S CA -0.488 57.840 58.200 0.213 0.000 1.070 510 S CB 1.624 64.924 63.200 0.167 0.000 0.998 510 S HN 0.719 nan 8.310 nan 0.000 0.474 511 L N 5.687 127.054 121.223 0.240 0.000 2.342 511 L HA 0.307 4.647 4.340 0.000 0.000 0.285 511 L C 0.806 177.789 176.870 0.189 0.000 1.095 511 L CA 0.263 55.233 54.840 0.217 0.000 0.843 511 L CB 0.343 42.539 42.059 0.228 0.000 1.201 511 L HN 0.627 nan 8.230 nan 0.000 0.445 512 V N 1.367 121.377 119.914 0.160 0.000 3.523 512 V HA 0.442 4.562 4.120 0.000 0.000 0.255 512 V C 0.668 176.835 176.094 0.120 0.000 1.226 512 V CA 0.230 62.594 62.300 0.107 0.000 1.092 512 V CB -0.271 31.580 31.823 0.047 0.000 0.817 512 V HN 0.689 nan 8.190 nan 0.000 0.458 513 K N -0.460 120.052 120.400 0.187 0.000 2.533 513 K HA 0.472 4.792 4.320 0.000 0.000 0.272 513 K C 0.363 177.084 176.600 0.202 0.000 0.985 513 K CA -0.273 56.139 56.287 0.208 0.000 0.876 513 K CB 2.189 34.862 32.500 0.289 0.000 1.452 513 K HN -0.110 nan 8.250 nan 0.000 0.439 514 E N 0.468 120.764 120.200 0.160 0.000 2.160 514 E HA -0.197 4.153 4.350 0.000 0.000 0.195 514 E C 0.269 176.912 176.600 0.072 0.000 0.991 514 E CA 1.673 58.137 56.400 0.108 0.000 0.810 514 E CB 0.103 29.851 29.700 0.081 0.000 0.742 514 E HN 0.517 nan 8.360 nan 0.000 0.466 515 Q N -1.391 118.439 119.800 0.050 0.000 2.165 515 Q HA 0.195 4.535 4.340 0.000 0.000 0.245 515 Q C -0.937 174.872 176.000 -0.319 0.000 0.841 515 Q CA -0.307 55.411 55.803 -0.142 0.000 1.078 515 Q CB 0.124 28.715 28.738 -0.245 0.000 1.169 515 Q HN 0.124 nan 8.270 nan 0.000 0.475 516 W N 1.197 122.513 121.300 0.026 0.000 2.839 516 W HA 0.547 5.207 4.660 0.000 0.000 0.334 516 W C -0.960 175.582 176.519 0.038 0.000 1.064 516 W CA -0.739 56.614 57.345 0.012 0.000 1.236 516 W CB 1.591 31.037 29.460 -0.024 0.000 1.405 516 W HN -0.005 nan 8.180 nan 0.000 0.478 517 I N 4.580 125.331 120.570 0.301 0.000 2.433 517 I HA 0.345 4.515 4.170 0.000 0.000 0.292 517 I C -0.648 175.608 176.117 0.233 0.000 1.001 517 I CA -1.325 60.113 61.300 0.230 0.000 1.119 517 I CB 1.251 39.365 38.000 0.189 0.000 1.289 517 I HN 0.225 nan 8.210 nan 0.000 0.438 518 L N 5.911 127.250 121.223 0.194 0.000 2.295 518 L HA 0.721 5.061 4.340 0.000 0.000 0.285 518 L C 0.046 177.033 176.870 0.194 0.000 1.035 518 L CA 0.657 55.605 54.840 0.181 0.000 0.806 518 L CB 1.524 43.663 42.059 0.133 0.000 1.214 518 L HN 0.811 nan 8.230 nan 0.000 0.426 519 T N 3.015 117.698 114.554 0.214 0.000 2.647 519 T HA 0.839 5.189 4.350 0.000 0.000 0.295 519 T C -1.382 173.456 174.700 0.230 0.000 1.126 519 T CA -0.053 62.188 62.100 0.234 0.000 1.040 519 T CB 1.179 70.217 68.868 0.284 0.000 1.472 519 T HN 0.854 nan 8.240 nan 0.000 0.500 520 A N 1.053 124.018 122.820 0.243 0.000 2.306 520 A HA 0.649 4.969 4.320 0.000 0.000 0.314 520 A C 0.977 178.722 177.584 0.268 0.000 1.164 520 A CA -0.422 51.724 52.037 0.182 0.000 0.822 520 A CB 1.102 20.178 19.000 0.127 0.000 1.130 520 A HN 0.855 nan 8.150 nan 0.000 0.496 521 R N 0.670 121.268 120.500 0.163 0.000 2.115 521 R HA -0.126 4.214 4.340 0.000 0.000 0.230 521 R C 1.279 177.707 176.300 0.213 0.000 1.111 521 R CA 2.046 58.262 56.100 0.193 0.000 0.976 521 R CB -0.403 29.913 30.300 0.026 0.000 0.870 521 R HN 0.814 nan 8.270 nan 0.000 0.445 522 Q N -1.078 118.773 119.800 0.085 0.000 2.488 522 Q HA 0.005 4.345 4.340 0.000 0.000 0.211 522 Q C 1.607 177.632 176.000 0.042 0.000 0.967 522 Q CA 1.044 56.863 55.803 0.025 0.000 0.926 522 Q CB -0.168 28.506 28.738 -0.105 0.000 0.992 522 Q HN 0.313 nan 8.270 nan 0.000 0.506 523 c N 0.052 118.667 118.600 0.025 0.000 2.491 523 c HA 0.083 4.653 4.570 0.000 0.000 0.277 523 c C 0.064 173.825 174.090 -0.548 0.000 1.455 523 c CA -0.074 56.130 56.329 -0.209 0.000 1.758 523 c CB -1.239 41.029 42.510 -0.403 0.000 1.745 523 c HN 0.224 nan 8.230 nan 0.000 0.558 524 F N -0.182 119.839 119.950 0.120 0.000 2.563 524 F HA 0.336 4.863 4.527 0.000 0.000 0.316 524 F C 1.202 177.009 175.800 0.011 0.000 1.076 524 F CA -0.556 57.473 58.000 0.049 0.000 0.921 524 F CB 1.066 40.085 39.000 0.031 0.000 1.209 524 F HN -0.108 nan 8.300 nan 0.000 0.462 525 S N -0.330 115.455 115.700 0.141 0.000 2.461 525 S HA 0.161 4.631 4.470 0.000 0.000 0.228 525 S C 0.450 175.099 174.600 0.082 0.000 1.005 525 S CA 0.649 58.893 58.200 0.073 0.000 0.942 525 S CB -0.291 62.927 63.200 0.030 0.000 0.776 525 S HN 0.736 nan 8.310 nan 0.000 0.514 526 S N -1.604 114.161 115.700 0.107 0.000 2.636 526 S HA 0.386 4.856 4.470 0.000 0.000 0.268 526 S C 0.088 174.727 174.600 0.065 0.000 1.159 526 S CA -0.363 57.890 58.200 0.089 0.000 0.815 526 S CB 0.632 63.885 63.200 0.088 0.000 1.130 526 S HN 0.165 nan 8.310 nan 0.000 0.471 527 c N 0.560 119.196 118.600 0.060 0.000 2.562 527 c HA 0.322 4.892 4.570 0.000 0.000 0.266 527 c C 0.757 174.658 174.090 -0.315 0.000 1.382 527 c CA 0.267 56.539 56.329 -0.096 0.000 1.742 527 c CB -2.147 40.323 42.510 -0.067 0.000 1.812 527 c HN 0.857 nan 8.230 nan 0.000 0.559 528 H N -1.025 118.025 119.070 -0.034 0.000 2.562 528 H HA 0.292 4.848 4.556 0.000 0.000 0.249 528 H C 0.204 175.509 175.328 -0.037 0.000 1.195 528 H CA -0.236 55.792 56.048 -0.034 0.000 0.938 528 H CB -0.170 29.581 29.762 -0.020 0.000 1.891 528 H HN 0.358 nan 8.280 nan 0.000 0.595 529 M N 2.960 122.563 119.600 0.004 0.000 2.248 529 M HA 0.165 4.645 4.480 0.000 0.000 0.345 529 M C -2.104 174.159 176.300 -0.062 0.000 1.243 529 M CA -1.443 53.848 55.300 -0.015 0.000 1.090 529 M CB 0.717 33.315 32.600 -0.003 0.000 1.683 529 M HN 0.010 nan 8.290 nan 0.000 0.450 530 P HA 0.070 nan 4.420 nan 0.000 0.269 530 P C -0.660 176.558 177.300 -0.137 0.000 1.263 530 P CA 0.402 63.471 63.100 -0.052 0.000 0.813 530 P CB 0.040 31.734 31.700 -0.009 0.000 0.868 531 L N 1.931 123.062 121.223 -0.154 0.000 2.872 531 L HA 0.122 4.462 4.340 0.000 0.000 0.245 531 L C 0.741 177.639 176.870 0.046 0.000 1.211 531 L CA -0.015 54.656 54.840 -0.282 0.000 1.013 531 L CB -0.221 41.691 42.059 -0.244 0.000 1.326 531 L HN 0.227 nan 8.230 nan 0.000 0.525 532 T N 0.750 115.358 114.554 0.090 0.000 2.905 532 T HA 0.187 4.537 4.350 0.000 0.000 0.299 532 T C 1.280 176.127 174.700 0.246 0.000 1.024 532 T CA 1.225 63.407 62.100 0.137 0.000 1.151 532 T CB 0.718 69.638 68.868 0.086 0.000 0.987 532 T HN 0.656 nan 8.240 nan 0.000 0.535 533 G N 2.209 111.122 108.800 0.188 0.000 2.179 533 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 533 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 533 G C -0.107 174.873 174.900 0.133 0.000 0.977 533 G CA -0.238 44.944 45.100 0.137 0.000 0.641 533 G HN 0.682 nan 8.290 nan 0.000 0.533 534 Y N 1.282 121.616 120.300 0.057 0.000 2.308 534 Y HA 0.634 5.184 4.550 0.000 0.000 0.329 534 Y C 0.871 176.831 175.900 0.101 0.000 1.111 534 Y CA -0.518 57.633 58.100 0.085 0.000 1.179 534 Y CB 1.034 39.569 38.460 0.125 0.000 1.201 534 Y HN 0.305 nan 8.280 nan 0.000 0.483 535 E N 0.766 121.071 120.200 0.175 0.000 2.410 535 E HA 0.670 5.021 4.350 0.000 0.000 0.269 535 E C -1.590 175.093 176.600 0.138 0.000 0.937 535 E CA -1.139 55.378 56.400 0.194 0.000 0.793 535 E CB 2.672 32.559 29.700 0.311 0.000 1.314 535 E HN 0.213 nan 8.360 nan 0.000 0.447 536 V N 1.535 121.576 119.914 0.212 0.000 2.448 536 V HA 0.347 4.467 4.120 0.000 0.000 0.295 536 V C -1.256 175.068 176.094 0.384 0.000 1.025 536 V CA -0.727 61.683 62.300 0.183 0.000 0.859 536 V CB 0.782 32.697 31.823 0.155 0.000 0.988 536 V HN 0.528 nan 8.190 nan 0.000 0.431 537 W N 5.537 126.829 121.300 -0.014 0.000 2.573 537 W HA 0.857 5.517 4.660 0.000 0.000 0.326 537 W C -0.794 175.709 176.519 -0.027 0.000 1.049 537 W CA -1.240 56.087 57.345 -0.031 0.000 1.220 537 W CB 1.316 30.728 29.460 -0.080 0.000 1.373 537 W HN 0.279 nan 8.180 nan 0.000 0.507 538 L N 1.150 122.496 121.223 0.205 0.000 2.376 538 L HA 0.814 5.154 4.340 0.000 0.000 0.258 538 L C 0.847 177.778 176.870 0.102 0.000 1.013 538 L CA -0.453 54.478 54.840 0.152 0.000 0.822 538 L CB 1.823 43.955 42.059 0.122 0.000 1.388 538 L HN 0.679 nan 8.230 nan 0.000 0.413 539 G N -0.337 108.520 108.800 0.095 0.000 2.176 539 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 539 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 539 G C 0.221 175.146 174.900 0.043 0.000 0.979 539 G CA 0.267 45.394 45.100 0.043 0.000 0.641 539 G HN 0.806 nan 8.290 nan 0.000 0.530 540 T N -0.385 114.226 114.554 0.094 0.000 2.876 540 T HA 0.631 4.981 4.350 0.000 0.000 0.289 540 T C 1.518 176.284 174.700 0.110 0.000 1.014 540 T CA -0.466 61.687 62.100 0.087 0.000 0.986 540 T CB 1.185 70.149 68.868 0.159 0.000 1.021 540 T HN 0.230 nan 8.240 nan 0.000 0.458 541 L N 2.829 123.956 121.223 -0.160 0.000 2.395 541 L HA 0.260 4.600 4.340 0.000 0.000 0.218 541 L C 0.086 176.937 176.870 -0.031 0.000 1.130 541 L CA 0.407 55.124 54.840 -0.206 0.000 0.826 541 L CB -0.204 41.554 42.059 -0.502 0.000 0.941 541 L HN 0.528 nan 8.230 nan 0.000 0.451 542 F N -0.521 119.572 119.950 0.238 0.000 2.375 542 F HA 0.122 4.649 4.527 0.000 0.000 0.333 542 F C 1.523 177.375 175.800 0.087 0.000 1.104 542 F CA -0.305 57.801 58.000 0.177 0.000 1.149 542 F CB 0.637 39.672 39.000 0.059 0.000 1.190 542 F HN -0.165 nan 8.300 nan 0.000 0.533 543 Q N 1.295 121.212 119.800 0.196 0.000 2.123 543 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 543 Q C -0.333 175.627 176.000 -0.068 0.000 0.966 543 Q CA 1.309 56.981 55.803 -0.218 0.000 0.845 543 Q CB 0.007 28.681 28.738 -0.107 0.000 0.907 543 Q HN 0.757 nan 8.270 nan 0.000 0.439 544 N N 2.044 120.784 118.700 0.067 0.000 2.841 544 N HA 0.280 5.020 4.740 0.000 0.000 0.257 544 N C -2.665 172.839 175.510 -0.010 0.000 1.396 544 N CA -1.166 51.916 53.050 0.053 0.000 0.823 544 N CB 1.448 39.942 38.487 0.011 0.000 1.162 544 N HN 0.195 nan 8.380 nan 0.000 0.503 545 P HA 0.148 nan 4.420 nan 0.000 0.277 545 P C -0.312 176.820 177.300 -0.280 0.000 1.240 545 P CA -0.162 62.884 63.100 -0.090 0.000 0.798 545 P CB 0.505 32.231 31.700 0.043 0.000 0.979 546 Q N 0.829 120.468 119.800 -0.268 0.000 2.330 546 Q HA -0.015 4.325 4.340 0.000 0.000 0.279 546 Q C 1.104 176.964 176.000 -0.233 0.000 1.024 546 Q CA 0.328 55.982 55.803 -0.248 0.000 0.900 546 Q CB -0.746 27.890 28.738 -0.170 0.000 1.221 546 Q HN 0.539 nan 8.270 nan 0.000 0.396 547 H N 2.092 121.095 119.070 -0.113 0.000 2.491 547 H HA -0.021 4.535 4.556 0.000 0.000 0.290 547 H C 2.015 177.259 175.328 -0.140 0.000 1.050 547 H CA 1.603 57.554 56.048 -0.160 0.000 1.309 547 H CB -0.011 29.668 29.762 -0.139 0.000 1.392 547 H HN 0.848 nan 8.280 nan 0.000 0.554 548 G N 0.577 109.375 108.800 -0.004 0.000 3.026 548 G HA2 -0.104 3.857 3.960 0.000 0.000 0.208 548 G HA3 -0.104 3.857 3.960 0.000 0.000 0.208 548 G C 0.476 175.354 174.900 -0.037 0.000 1.169 548 G CA -0.238 44.847 45.100 -0.024 0.000 0.788 548 G HN 0.192 nan 8.290 nan 0.000 0.533 549 E N 1.329 121.498 120.200 -0.051 0.000 2.498 549 E HA 0.139 4.489 4.350 0.000 0.000 0.252 549 E C -1.049 175.537 176.600 -0.023 0.000 1.025 549 E CA -1.629 54.753 56.400 -0.029 0.000 0.938 549 E CB 1.012 30.701 29.700 -0.018 0.000 0.947 549 E HN 0.044 nan 8.360 nan 0.000 0.478 550 P HA -0.211 nan 4.420 nan 0.000 0.217 550 P C 0.794 178.087 177.300 -0.012 0.000 1.151 550 P CA 1.751 64.845 63.100 -0.011 0.000 0.849 550 P CB 0.179 31.877 31.700 -0.003 0.000 0.787 551 S N -2.022 113.677 115.700 -0.002 0.000 2.524 551 S HA 0.061 4.531 4.470 0.000 0.000 0.216 551 S C 0.748 175.342 174.600 -0.009 0.000 0.987 551 S CA -0.319 57.879 58.200 -0.003 0.000 0.909 551 S CB -1.009 62.193 63.200 0.004 0.000 0.781 551 S HN -0.028 nan 8.310 nan 0.000 0.521 552 L N 3.176 124.385 121.223 -0.023 0.000 2.534 552 L HA 0.254 4.594 4.340 0.000 0.000 0.271 552 L C -0.318 176.503 176.870 -0.081 0.000 1.178 552 L CA 0.672 55.476 54.840 -0.061 0.000 0.907 552 L CB -0.001 41.982 42.059 -0.126 0.000 1.164 552 L HN 0.314 nan 8.230 nan 0.000 0.482 553 Q N 5.731 125.495 119.800 -0.060 0.000 2.316 553 Q HA 0.586 4.926 4.340 0.000 0.000 0.264 553 Q C -0.911 175.037 176.000 -0.087 0.000 0.987 553 Q CA -0.609 55.160 55.803 -0.056 0.000 0.852 553 Q CB 1.874 30.611 28.738 -0.002 0.000 1.287 553 Q HN 0.570 nan 8.270 nan 0.000 0.448 554 R N 1.150 121.575 120.500 -0.125 0.000 2.480 554 R HA 0.612 4.952 4.340 0.000 0.000 0.306 554 R C -1.235 175.089 176.300 0.040 0.000 0.958 554 R CA -0.616 55.423 56.100 -0.100 0.000 0.861 554 R CB 1.794 31.861 30.300 -0.388 0.000 1.171 554 R HN 0.278 nan 8.270 nan 0.000 0.445 555 V N 3.986 123.987 119.914 0.145 0.000 2.577 555 V HA 0.371 4.491 4.120 0.000 0.000 0.303 555 V C -2.351 173.822 176.094 0.132 0.000 1.042 555 V CA -2.454 59.907 62.300 0.102 0.000 0.872 555 V CB 2.092 33.956 31.823 0.068 0.000 0.998 555 V HN 0.616 nan 8.190 nan 0.000 0.423 556 P HA 0.130 nan 4.420 nan 0.000 0.269 556 P C -0.380 176.965 177.300 0.076 0.000 1.209 556 P CA -0.026 63.135 63.100 0.102 0.000 0.776 556 P CB 0.558 32.300 31.700 0.070 0.000 0.876 557 V N 2.887 122.863 119.914 0.103 0.000 2.508 557 V HA 0.177 4.297 4.120 0.000 0.000 0.281 557 V C 1.410 177.514 176.094 0.016 0.000 1.041 557 V CA 0.669 63.008 62.300 0.066 0.000 1.016 557 V CB 0.302 32.202 31.823 0.128 0.000 0.984 557 V HN 0.704 nan 8.190 nan 0.000 0.478 558 A N 5.449 128.240 122.820 -0.048 0.000 1.878 558 A HA 0.190 4.510 4.320 0.000 0.000 0.213 558 A C 0.801 178.345 177.584 -0.067 0.000 1.192 558 A CA 1.238 53.233 52.037 -0.069 0.000 0.619 558 A CB 0.105 19.030 19.000 -0.125 0.000 0.837 558 A HN 0.910 nan 8.150 nan 0.000 0.446 559 K N -1.682 118.663 120.400 -0.091 0.000 2.642 559 K HA 0.555 4.875 4.320 0.000 0.000 0.290 559 K C -0.861 175.687 176.600 -0.087 0.000 1.006 559 K CA -0.784 55.455 56.287 -0.081 0.000 0.869 559 K CB 0.738 33.200 32.500 -0.063 0.000 1.499 559 K HN 0.345 nan 8.250 nan 0.000 0.403 560 M N 0.366 119.894 119.600 -0.120 0.000 2.508 560 M HA 0.671 5.151 4.480 0.000 0.000 0.327 560 M C -1.314 174.932 176.300 -0.090 0.000 1.160 560 M CA -0.955 54.248 55.300 -0.163 0.000 0.980 560 M CB 2.074 34.443 32.600 -0.385 0.000 1.693 560 M HN 0.302 nan 8.290 nan 0.000 0.452 561 V N 2.339 122.257 119.914 0.008 0.000 2.447 561 V HA 0.294 4.414 4.120 0.000 0.000 0.292 561 V C -0.380 175.821 176.094 0.178 0.000 1.021 561 V CA -0.786 61.580 62.300 0.111 0.000 0.850 561 V CB 1.267 33.219 31.823 0.215 0.000 1.005 561 V HN 1.089 nan 8.190 nan 0.000 0.426 562 c N 4.235 122.860 118.600 0.040 0.000 2.644 562 c HA 0.573 5.144 4.570 0.000 0.000 0.417 562 c C 1.492 175.484 174.090 -0.165 0.000 1.304 562 c CA 0.167 56.465 56.329 -0.053 0.000 2.035 562 c CB 0.190 42.632 42.510 -0.114 0.000 2.673 562 c HN 1.067 nan 8.230 nan 0.000 0.602 563 G N 3.601 112.063 108.800 -0.565 0.000 2.616 563 G HA2 0.484 4.444 3.960 0.000 0.000 0.268 563 G HA3 0.484 4.444 3.960 0.000 0.000 0.268 563 G C -2.608 171.713 174.900 -0.964 0.000 1.213 563 G CA -0.594 43.597 45.100 -1.515 0.000 0.926 563 G HN 0.553 nan 8.290 nan 0.000 0.523 564 P HA 0.107 nan 4.420 nan 0.000 0.268 564 P C 0.323 177.416 177.300 -0.345 0.000 1.208 564 P CA -0.219 62.586 63.100 -0.490 0.000 0.777 564 P CB 0.588 32.118 31.700 -0.283 0.000 0.875 565 S N 1.505 117.095 115.700 -0.183 0.000 2.593 565 S HA 0.225 4.695 4.470 0.000 0.000 0.300 565 S C 1.560 176.107 174.600 -0.087 0.000 1.267 565 S CA 1.177 59.307 58.200 -0.118 0.000 1.065 565 S CB -1.328 61.838 63.200 -0.057 0.000 0.807 565 S HN 0.899 nan 8.310 nan 0.000 0.499 566 G N 3.013 111.754 108.800 -0.098 0.000 2.179 566 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 566 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 566 G C 1.058 175.885 174.900 -0.121 0.000 0.977 566 G CA 1.104 46.173 45.100 -0.051 0.000 0.641 566 G HN 1.519 nan 8.290 nan 0.000 0.533 567 S N -0.296 115.156 115.700 -0.412 0.000 2.436 567 S HA 0.066 4.536 4.470 0.000 0.000 0.228 567 S C 1.432 175.714 174.600 -0.529 0.000 1.014 567 S CA 1.416 59.022 58.200 -0.991 0.000 0.950 567 S CB -0.305 61.907 63.200 -1.647 0.000 0.784 567 S HN 1.289 nan 8.310 nan 0.000 0.504 568 Q N 0.168 119.776 119.800 -0.320 0.000 2.468 568 Q HA -0.143 4.197 4.340 0.000 0.000 0.256 568 Q C -0.838 175.072 176.000 -0.150 0.000 0.984 568 Q CA 0.779 56.474 55.803 -0.179 0.000 1.110 568 Q CB -2.101 26.572 28.738 -0.108 0.000 1.527 568 Q HN 0.617 nan 8.270 nan 0.000 0.535 569 L N 0.064 121.136 121.223 -0.253 0.000 2.334 569 L HA 0.781 5.121 4.340 0.000 0.000 0.273 569 L C -0.012 176.812 176.870 -0.077 0.000 1.013 569 L CA -1.203 53.554 54.840 -0.138 0.000 0.816 569 L CB 1.995 43.937 42.059 -0.195 0.000 1.278 569 L HN -0.167 nan 8.230 nan 0.000 0.431 570 V N 3.199 123.170 119.914 0.095 0.000 2.760 570 V HA 0.427 4.547 4.120 0.000 0.000 0.309 570 V C -0.388 175.846 176.094 0.232 0.000 1.077 570 V CA -0.457 61.913 62.300 0.118 0.000 0.910 570 V CB 2.486 34.268 31.823 -0.069 0.000 1.008 570 V HN 0.502 nan 8.190 nan 0.000 0.424 571 L N 5.224 126.626 121.223 0.298 0.000 2.289 571 L HA 0.582 4.922 4.340 0.000 0.000 0.285 571 L C -0.783 176.232 176.870 0.241 0.000 1.049 571 L CA -0.396 54.596 54.840 0.253 0.000 0.804 571 L CB 1.416 43.539 42.059 0.108 0.000 1.195 571 L HN 0.430 nan 8.230 nan 0.000 0.428 572 L N 4.296 125.664 121.223 0.243 0.000 2.296 572 L HA 0.475 4.815 4.340 0.000 0.000 0.286 572 L C -0.116 176.758 176.870 0.007 0.000 1.023 572 L CA -0.552 54.356 54.840 0.113 0.000 0.812 572 L CB 1.627 43.750 42.059 0.107 0.000 1.223 572 L HN 0.512 nan 8.230 nan 0.000 0.421 573 K N 3.615 123.831 120.400 -0.306 0.000 2.172 573 K HA 0.577 4.897 4.320 0.000 0.000 0.276 573 K C -0.917 175.445 176.600 -0.398 0.000 1.013 573 K CA -0.561 55.239 56.287 -0.813 0.000 0.913 573 K CB 1.076 32.924 32.500 -1.087 0.000 1.055 573 K HN 0.513 nan 8.250 nan 0.000 0.461 574 L N 3.423 124.424 121.223 -0.371 0.000 2.360 574 L HA 0.229 4.569 4.340 0.000 0.000 0.271 574 L C 1.285 178.053 176.870 -0.170 0.000 1.057 574 L CA -0.398 54.338 54.840 -0.173 0.000 0.803 574 L CB 1.434 43.429 42.059 -0.106 0.000 1.207 574 L HN 0.794 nan 8.230 nan 0.000 0.445 575 E N 0.830 120.979 120.200 -0.086 0.000 2.268 575 E HA -0.073 4.277 4.350 0.000 0.000 0.195 575 E C 0.408 176.971 176.600 -0.062 0.000 0.995 575 E CA 0.719 57.079 56.400 -0.067 0.000 0.836 575 E CB 0.392 30.077 29.700 -0.026 0.000 0.763 575 E HN 0.336 nan 8.360 nan 0.000 0.491 576 R N -0.219 120.247 120.500 -0.056 0.000 2.740 576 R HA 0.245 4.585 4.340 0.000 0.000 0.273 576 R C -1.269 175.006 176.300 -0.042 0.000 0.998 576 R CA -0.462 55.613 56.100 -0.042 0.000 0.900 576 R CB 1.863 32.152 30.300 -0.019 0.000 1.223 576 R HN -0.173 nan 8.270 nan 0.000 0.466 577 S N 2.217 117.900 115.700 -0.029 0.000 2.510 577 S HA 0.133 4.603 4.470 0.000 0.000 0.279 577 S C 0.430 175.036 174.600 0.010 0.000 1.284 577 S CA -0.603 57.592 58.200 -0.009 0.000 1.059 577 S CB 0.745 63.949 63.200 0.006 0.000 0.901 577 S HN 0.421 nan 8.310 nan 0.000 0.491 578 V N 2.366 122.294 119.914 0.024 0.000 3.237 578 V HA 0.442 4.562 4.120 0.000 0.000 0.305 578 V C 0.590 176.705 176.094 0.035 0.000 1.096 578 V CA -0.495 61.825 62.300 0.034 0.000 1.130 578 V CB 0.883 32.739 31.823 0.054 0.000 1.048 578 V HN 0.715 nan 8.190 nan 0.000 0.484 579 T N 4.052 118.624 114.554 0.030 0.000 2.767 579 T HA 0.551 4.901 4.350 0.000 0.000 0.284 579 T C -0.450 174.271 174.700 0.034 0.000 0.973 579 T CA -0.613 61.504 62.100 0.028 0.000 0.996 579 T CB -0.067 68.811 68.868 0.017 0.000 0.927 579 T HN 0.673 nan 8.240 nan 0.000 0.456 580 L N 6.182 127.429 121.223 0.040 0.000 2.305 580 L HA 0.514 4.854 4.340 0.000 0.000 0.281 580 L C 0.513 177.403 176.870 0.034 0.000 1.085 580 L CA -0.685 54.183 54.840 0.047 0.000 0.813 580 L CB 0.610 42.706 42.059 0.062 0.000 1.157 580 L HN 0.804 nan 8.230 nan 0.000 0.436 581 N N 1.069 119.784 118.700 0.026 0.000 3.587 581 N HA 0.241 4.981 4.740 0.000 0.000 0.339 581 N C 0.368 175.880 175.510 0.002 0.000 1.636 581 N CA -0.119 52.939 53.050 0.014 0.000 0.788 581 N CB 0.295 38.786 38.487 0.006 0.000 2.205 581 N HN 0.238 nan 8.380 nan 0.000 0.600 582 Q N -0.838 118.955 119.800 -0.012 0.000 2.369 582 Q HA 0.147 4.487 4.340 0.000 0.000 0.206 582 Q C 1.256 177.215 176.000 -0.069 0.000 0.963 582 Q CA 1.168 56.952 55.803 -0.032 0.000 0.894 582 Q CB -0.658 28.063 28.738 -0.028 0.000 0.965 582 Q HN 0.439 nan 8.270 nan 0.000 0.475 583 R N -1.119 119.345 120.500 -0.060 0.000 2.335 583 R HA 0.279 4.619 4.340 0.000 0.000 0.210 583 R C -0.370 175.881 176.300 -0.083 0.000 0.892 583 R CA 0.311 56.360 56.100 -0.085 0.000 1.048 583 R CB 0.903 31.172 30.300 -0.052 0.000 1.067 583 R HN 0.324 nan 8.270 nan 0.000 0.524 584 V N 0.940 120.828 119.914 -0.045 0.000 2.488 584 V HA 0.677 4.797 4.120 0.000 0.000 0.293 584 V C -0.760 175.352 176.094 0.030 0.000 1.027 584 V CA -1.057 61.239 62.300 -0.005 0.000 0.862 584 V CB 1.598 33.437 31.823 0.027 0.000 1.008 584 V HN 0.175 nan 8.190 nan 0.000 0.428 585 A N 5.055 127.912 122.820 0.062 0.000 2.475 585 A HA 0.909 5.229 4.320 0.000 0.000 0.301 585 A C -0.949 176.822 177.584 0.312 0.000 1.059 585 A CA -0.687 51.450 52.037 0.166 0.000 0.710 585 A CB 1.489 20.588 19.000 0.165 0.000 1.288 585 A HN 0.744 nan 8.150 nan 0.000 0.408 586 L N 2.091 123.478 121.223 0.273 0.000 2.397 586 L HA 0.362 4.702 4.340 0.000 0.000 0.271 586 L C 0.124 177.157 176.870 0.272 0.000 1.148 586 L CA -0.052 54.936 54.840 0.248 0.000 0.825 586 L CB 0.789 42.943 42.059 0.158 0.000 1.117 586 L HN 0.701 nan 8.230 nan 0.000 0.456 587 I N 1.424 122.065 120.570 0.118 0.000 2.428 587 I HA 0.238 4.408 4.170 0.000 0.000 0.296 587 I C -0.033 176.014 176.117 -0.116 0.000 0.985 587 I CA -0.423 60.739 61.300 -0.231 0.000 1.260 587 I CB 1.390 39.013 38.000 -0.628 0.000 1.389 587 I HN 0.658 nan 8.210 nan 0.000 0.484 588 C N 6.843 126.067 119.300 -0.127 0.000 2.652 588 C HA 0.274 4.734 4.460 0.000 0.000 0.412 588 C C 0.391 175.333 174.990 -0.079 0.000 1.294 588 C CA -0.627 58.349 59.018 -0.069 0.000 2.127 588 C CB -0.364 27.337 27.740 -0.064 0.000 2.691 588 C HN 0.526 nan 8.230 nan 0.000 0.615 589 L N 5.016 126.208 121.223 -0.050 0.000 2.334 589 L HA 0.387 4.727 4.340 0.000 0.000 0.277 589 L C -1.623 175.209 176.870 -0.064 0.000 1.075 589 L CA -1.223 53.582 54.840 -0.057 0.000 0.804 589 L CB 0.775 42.792 42.059 -0.069 0.000 1.174 589 L HN 0.508 nan 8.230 nan 0.000 0.438 590 P HA 0.270 nan 4.420 nan 0.000 0.274 590 P C -2.681 174.571 177.300 -0.080 0.000 1.246 590 P CA -1.561 61.482 63.100 -0.094 0.000 0.795 590 P CB -0.225 31.475 31.700 0.000 0.000 1.006 591 P HA 0.163 nan 4.420 nan 0.000 0.271 591 P C -0.027 177.250 177.300 -0.039 0.000 1.218 591 P CA -0.108 62.946 63.100 -0.077 0.000 0.780 591 P CB 0.281 31.914 31.700 -0.111 0.000 0.901 592 E N 1.843 121.972 120.200 -0.119 0.000 2.465 592 E HA -0.116 4.234 4.350 0.000 0.000 0.260 592 E C -0.216 176.263 176.600 -0.203 0.000 0.980 592 E CA 0.216 56.404 56.400 -0.354 0.000 0.927 592 E CB -0.067 29.314 29.700 -0.532 0.000 0.934 592 E HN 0.450 nan 8.360 nan 0.000 0.459 593 W N 0.664 121.970 121.300 0.010 0.000 2.589 593 W HA -0.323 4.337 4.660 -0.000 0.000 0.272 593 W C -0.015 176.519 176.519 0.024 0.000 1.060 593 W CA 0.052 57.391 57.345 -0.010 0.000 0.533 593 W CB -2.427 27.020 29.460 -0.021 0.000 2.084 593 W HN 0.594 nan 8.180 nan 0.000 1.371 594 Y N 2.009 122.365 120.300 0.093 0.000 2.610 594 Y HA 0.347 4.897 4.550 0.000 0.000 0.332 594 Y C 0.475 176.404 175.900 0.048 0.000 1.201 594 Y CA -0.181 57.948 58.100 0.048 0.000 1.465 594 Y CB 0.563 39.015 38.460 -0.013 0.000 1.283 594 Y HN -0.167 nan 8.280 nan 0.000 0.563 595 V N 7.710 127.170 119.914 -0.757 0.000 2.357 595 V HA 0.183 4.303 4.120 0.000 0.000 0.284 595 V C -0.472 175.105 176.094 -0.862 0.000 1.018 595 V CA -1.172 60.793 62.300 -0.558 0.000 0.841 595 V CB 1.043 32.700 31.823 -0.278 0.000 0.991 595 V HN 0.629 nan 8.190 nan 0.000 0.437 596 V N 8.563 128.189 119.914 -0.480 0.000 2.493 596 V HA 0.089 4.209 4.120 0.000 0.000 0.292 596 V C -1.812 174.201 176.094 -0.135 0.000 1.016 596 V CA -0.811 61.372 62.300 -0.194 0.000 1.097 596 V CB 0.401 32.227 31.823 0.005 0.000 0.947 596 V HN 0.752 nan 8.190 nan 0.000 0.479 597 P HA 0.241 nan 4.420 nan 0.000 0.271 597 P C -2.601 174.687 177.300 -0.019 0.000 1.218 597 P CA -1.511 61.561 63.100 -0.048 0.000 0.780 597 P CB -0.117 31.577 31.700 -0.010 0.000 0.901 598 P HA 0.040 nan 4.420 nan 0.000 0.265 598 P C 1.037 178.340 177.300 0.006 0.000 1.187 598 P CA 1.346 64.447 63.100 0.002 0.000 0.766 598 P CB 0.047 31.749 31.700 0.003 0.000 0.820 599 G N 1.285 110.093 108.800 0.014 0.000 2.195 599 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 599 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 599 G C 0.327 175.235 174.900 0.013 0.000 0.984 599 G CA 0.081 45.190 45.100 0.015 0.000 0.633 599 G HN 0.608 nan 8.290 nan 0.000 0.525 600 T N 2.943 117.504 114.554 0.012 0.000 2.916 600 T HA 0.444 4.794 4.350 0.000 0.000 0.303 600 T C 0.343 175.059 174.700 0.026 0.000 1.025 600 T CA 0.242 62.349 62.100 0.011 0.000 1.142 600 T CB 1.114 69.992 68.868 0.016 0.000 0.947 600 T HN 0.153 nan 8.240 nan 0.000 0.544 601 K N 2.340 122.760 120.400 0.033 0.000 2.183 601 K HA 0.533 4.853 4.320 0.000 0.000 0.274 601 K C -0.585 176.068 176.600 0.089 0.000 1.009 601 K CA -0.408 55.916 56.287 0.062 0.000 0.888 601 K CB 1.142 33.684 32.500 0.071 0.000 1.078 601 K HN 0.630 nan 8.250 nan 0.000 0.459 602 c N 0.801 119.464 118.600 0.106 0.000 2.889 602 c HA 0.466 5.036 4.570 0.000 0.000 0.307 602 c C -0.127 174.065 174.090 0.169 0.000 1.251 602 c CA -0.890 55.525 56.329 0.143 0.000 1.593 602 c CB 1.966 44.496 42.510 0.034 0.000 2.104 602 c HN 0.837 nan 8.230 nan 0.000 0.476 603 E N 1.464 121.800 120.200 0.226 0.000 2.187 603 E HA 0.729 5.079 4.350 0.000 0.000 0.268 603 E C -1.083 175.572 176.600 0.090 0.000 0.896 603 E CA -0.426 56.071 56.400 0.162 0.000 0.766 603 E CB 1.026 30.843 29.700 0.195 0.000 1.142 603 E HN 0.680 nan 8.360 nan 0.000 0.408 604 I N 0.589 121.191 120.570 0.054 0.000 2.707 604 I HA 0.906 5.076 4.170 0.000 0.000 0.309 604 I C -0.589 175.514 176.117 -0.023 0.000 1.001 604 I CA -0.915 60.418 61.300 0.055 0.000 1.129 604 I CB 2.001 40.075 38.000 0.123 0.000 1.308 604 I HN 0.517 nan 8.210 nan 0.000 0.466 605 A N 2.799 125.593 122.820 -0.044 0.000 2.574 605 A HA 0.977 5.297 4.320 0.000 0.000 0.297 605 A C -0.474 176.993 177.584 -0.195 0.000 1.062 605 A CA -0.055 51.876 52.037 -0.176 0.000 0.686 605 A CB 1.521 20.388 19.000 -0.222 0.000 1.285 605 A HN 1.480 nan 8.150 nan 0.000 0.403 606 G N -0.684 107.903 108.800 -0.355 0.000 2.328 606 G HA2 0.417 4.377 3.960 0.000 0.000 0.295 606 G HA3 0.417 4.377 3.960 0.000 0.000 0.295 606 G C -0.819 173.830 174.900 -0.418 0.000 1.413 606 G CA -0.519 44.386 45.100 -0.325 0.000 0.817 606 G HN 0.795 nan 8.290 nan 0.000 0.546 607 W N 1.139 122.318 121.300 -0.201 0.000 3.223 607 W HA 0.372 5.032 4.660 0.000 0.000 0.389 607 W C 1.072 177.461 176.519 -0.216 0.000 1.118 607 W CA -0.050 57.117 57.345 -0.298 0.000 1.902 607 W CB 0.839 29.930 29.460 -0.615 0.000 1.094 607 W HN 0.794 nan 8.180 nan 0.000 0.666 608 G N 0.987 109.823 108.800 0.059 0.000 2.553 608 G HA2 0.095 4.055 3.960 0.000 0.000 0.278 608 G HA3 0.095 4.055 3.960 0.000 0.000 0.278 608 G C -0.147 174.757 174.900 0.008 0.000 1.349 608 G CA -0.540 44.588 45.100 0.046 0.000 1.037 608 G HN 0.012 nan 8.290 nan 0.000 0.508 609 E N -0.868 119.327 120.200 -0.010 0.000 2.442 609 E HA 0.066 4.416 4.350 0.000 0.000 0.262 609 E C 1.101 177.693 176.600 -0.014 0.000 1.004 609 E CA 0.778 57.174 56.400 -0.007 0.000 0.928 609 E CB 0.608 30.300 29.700 -0.014 0.000 0.937 609 E HN 0.530 nan 8.360 nan 0.000 0.446 610 T N -0.360 114.191 114.554 -0.005 0.000 3.054 610 T HA 0.089 4.439 4.350 0.000 0.000 0.255 610 T C 0.279 174.979 174.700 0.001 0.000 1.035 610 T CA -0.515 61.581 62.100 -0.006 0.000 0.941 610 T CB 0.005 68.870 68.868 -0.005 0.000 1.026 610 T HN 0.522 nan 8.240 nan 0.000 0.533 611 K N 1.450 121.852 120.400 0.003 0.000 3.311 611 K HA -0.172 4.148 4.320 0.000 0.000 0.270 611 K C 1.026 177.632 176.600 0.009 0.000 0.927 611 K CA 0.387 56.678 56.287 0.007 0.000 0.706 611 K CB -1.977 30.528 32.500 0.008 0.000 1.418 611 K HN 0.881 nan 8.250 nan 0.000 0.459 612 G N -0.092 108.713 108.800 0.009 0.000 2.179 612 G HA2 -0.375 3.585 3.960 0.000 0.000 0.257 612 G HA3 -0.375 3.585 3.960 0.000 0.000 0.257 612 G C 0.502 175.409 174.900 0.011 0.000 1.010 612 G CA 1.054 46.160 45.100 0.010 0.000 0.736 612 G HN 0.747 nan 8.290 nan 0.000 0.513 613 T N -3.087 111.473 114.554 0.010 0.000 3.044 613 T HA 0.600 4.950 4.350 0.000 0.000 0.260 613 T C 1.046 175.753 174.700 0.012 0.000 1.019 613 T CA 0.788 62.895 62.100 0.012 0.000 0.921 613 T CB 1.367 70.243 68.868 0.012 0.000 1.053 613 T HN 1.925 nan 8.240 nan 0.000 0.533 614 G N 0.910 109.716 108.800 0.010 0.000 2.328 614 G HA2 0.303 4.263 3.960 0.000 0.000 0.295 614 G HA3 0.303 4.263 3.960 0.000 0.000 0.295 614 G C -1.868 173.039 174.900 0.012 0.000 1.413 614 G CA -1.073 44.033 45.100 0.011 0.000 0.817 614 G HN 0.156 nan 8.290 nan 0.000 0.546 615 N N 0.362 119.072 118.700 0.017 0.000 2.429 615 N HA 0.325 5.065 4.740 0.000 0.000 0.271 615 N C 0.889 176.415 175.510 0.026 0.000 1.272 615 N CA 0.991 54.057 53.050 0.027 0.000 0.921 615 N CB 0.881 39.392 38.487 0.039 0.000 1.128 615 N HN 0.718 nan 8.380 nan 0.000 0.481 616 D N 1.380 121.799 120.400 0.032 0.000 2.319 616 D HA -0.034 4.606 4.640 0.000 0.000 0.230 616 D C 1.287 177.628 176.300 0.068 0.000 1.094 616 D CA 0.785 54.806 54.000 0.036 0.000 0.856 616 D CB -0.306 nan 40.800 nan 0.000 0.915 616 D HN 0.632 nan 8.370 nan 0.000 0.517 617 T N -2.767 111.841 114.554 0.091 0.000 3.129 617 T HA 0.395 4.745 4.350 0.000 0.000 0.267 617 T C 0.441 175.277 174.700 0.227 0.000 1.018 617 T CA 0.452 62.635 62.100 0.138 0.000 0.903 617 T CB -0.582 68.349 68.868 0.106 0.000 1.067 617 T HN 0.621 nan 8.240 nan 0.000 0.549 618 V N -1.344 118.677 119.914 0.180 0.000 3.074 618 V HA 0.793 4.913 4.120 0.000 0.000 0.314 618 V C -0.293 175.750 176.094 -0.085 0.000 1.117 618 V CA -1.757 60.628 62.300 0.142 0.000 1.014 618 V CB 1.545 33.385 31.823 0.029 0.000 1.057 618 V HN 0.200 nan 8.190 nan 0.000 0.438 619 L N 3.203 124.208 121.223 -0.363 0.000 2.477 619 L HA 0.388 4.728 4.340 0.000 0.000 0.272 619 L C -0.077 176.506 176.870 -0.478 0.000 1.157 619 L CA 0.926 55.250 54.840 -0.860 0.000 0.889 619 L CB -0.749 40.747 42.059 -0.939 0.000 1.158 619 L HN 0.906 nan 8.230 nan 0.000 0.473 620 N N 3.107 121.542 118.700 -0.441 0.000 2.384 620 N HA 0.765 5.505 4.740 0.000 0.000 0.301 620 N C -1.231 174.064 175.510 -0.358 0.000 1.133 620 N CA -0.745 52.110 53.050 -0.324 0.000 0.853 620 N CB 2.081 40.435 38.487 -0.222 0.000 1.241 620 N HN 0.456 nan 8.380 nan 0.000 0.502 621 V N -2.011 117.651 119.914 -0.419 0.000 3.040 621 V HA 1.017 5.137 4.120 0.000 0.000 0.312 621 V C -0.971 174.859 176.094 -0.440 0.000 1.115 621 V CA -0.909 61.161 62.300 -0.383 0.000 0.998 621 V CB 1.365 32.982 31.823 -0.343 0.000 1.042 621 V HN 0.773 nan 8.190 nan 0.000 0.433 622 A N 1.713 124.406 122.820 -0.212 0.000 2.572 622 A HA 1.001 5.321 4.320 0.000 0.000 0.295 622 A C -0.620 176.972 177.584 0.012 0.000 1.072 622 A CA -0.182 51.796 52.037 -0.097 0.000 0.691 622 A CB 1.625 20.600 19.000 -0.042 0.000 1.291 622 A HN 2.596 nan 8.150 nan 0.000 0.404 623 L N 1.812 123.077 121.223 0.069 0.000 2.282 623 L HA 0.890 5.230 4.340 0.000 0.000 0.288 623 L C -0.453 176.473 176.870 0.093 0.000 1.033 623 L CA -0.575 54.325 54.840 0.101 0.000 0.807 623 L CB 0.121 42.253 42.059 0.122 0.000 1.209 623 L HN 0.772 nan 8.230 nan 0.000 0.423 624 L N 1.729 123.009 121.223 0.094 0.000 2.286 624 L HA 0.715 5.055 4.340 0.000 0.000 0.265 624 L C -0.452 176.465 176.870 0.078 0.000 1.012 624 L CA -1.149 53.747 54.840 0.093 0.000 0.818 624 L CB 2.216 44.341 42.059 0.111 0.000 1.337 624 L HN 0.810 nan 8.230 nan 0.000 0.438 625 N N -0.274 118.472 118.700 0.076 0.000 2.346 625 N HA 0.380 5.120 4.740 0.000 0.000 0.289 625 N C -1.154 174.392 175.510 0.061 0.000 1.027 625 N CA -0.418 52.668 53.050 0.061 0.000 0.864 625 N CB 1.954 40.475 38.487 0.058 0.000 1.370 625 N HN 0.259 nan 8.380 nan 0.000 0.481 626 V N 4.473 124.414 119.914 0.044 0.000 2.637 626 V HA 0.258 4.378 4.120 0.000 0.000 0.296 626 V C 0.797 176.917 176.094 0.044 0.000 1.046 626 V CA -0.168 62.156 62.300 0.041 0.000 1.066 626 V CB 0.008 31.842 31.823 0.019 0.000 0.968 626 V HN 0.633 nan 8.190 nan 0.000 0.483 627 I N 1.813 122.416 120.570 0.055 0.000 3.023 627 I HA 0.783 4.953 4.170 0.000 0.000 0.312 627 I C 0.351 176.490 176.117 0.036 0.000 1.056 627 I CA -0.685 60.643 61.300 0.046 0.000 1.033 627 I CB 2.281 40.316 38.000 0.060 0.000 1.233 627 I HN 0.602 nan 8.210 nan 0.000 0.462 628 S N 1.937 117.652 115.700 0.025 0.000 2.593 628 S HA 0.206 4.676 4.470 0.000 0.000 0.269 628 S C 0.505 175.120 174.600 0.025 0.000 1.334 628 S CA -0.334 57.874 58.200 0.014 0.000 1.015 628 S CB 0.946 64.149 63.200 0.005 0.000 0.912 628 S HN 0.769 nan 8.310 nan 0.000 0.541 629 N N 1.236 119.946 118.700 0.016 0.000 2.223 629 N HA -0.096 4.644 4.740 0.000 0.000 0.185 629 N C 1.832 177.357 175.510 0.024 0.000 1.016 629 N CA 1.189 54.251 53.050 0.020 0.000 0.863 629 N CB -0.333 38.160 38.487 0.011 0.000 0.983 629 N HN 0.578 nan 8.380 nan 0.000 0.429 630 Q N 0.483 120.293 119.800 0.017 0.000 2.084 630 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 630 Q C 1.881 177.900 176.000 0.031 0.000 0.978 630 Q CA 1.089 56.904 55.803 0.020 0.000 0.844 630 Q CB -0.275 28.469 28.738 0.010 0.000 0.898 630 Q HN 0.619 nan 8.270 nan 0.000 0.426 631 E N -0.233 119.987 120.200 0.034 0.000 2.106 631 E HA -0.151 4.199 4.350 0.000 0.000 0.192 631 E C 2.139 178.778 176.600 0.065 0.000 0.984 631 E CA 0.994 57.419 56.400 0.042 0.000 0.806 631 E CB -0.122 29.600 29.700 0.038 0.000 0.750 631 E HN 0.297 nan 8.360 nan 0.000 0.458 632 c N 0.846 119.493 118.600 0.079 0.000 2.413 632 c HA -0.082 4.488 4.570 0.000 0.000 0.277 632 c C 2.156 176.348 174.090 0.171 0.000 1.265 632 c CA 1.417 57.824 56.329 0.130 0.000 1.752 632 c CB -1.511 41.048 42.510 0.081 0.000 1.998 632 c HN 0.498 nan 8.230 nan 0.000 0.489 633 N N -0.189 118.574 118.700 0.105 0.000 2.461 633 N HA 0.127 4.867 4.740 0.000 0.000 0.188 633 N C 1.337 176.895 175.510 0.079 0.000 1.134 633 N CA 0.148 53.260 53.050 0.103 0.000 0.878 633 N CB 0.033 38.555 38.487 0.059 0.000 0.972 633 N HN 0.570 nan 8.380 nan 0.000 0.456 634 I N 0.951 121.560 120.570 0.065 0.000 2.141 634 I HA -0.236 3.934 4.170 0.000 0.000 0.236 634 I C 1.960 178.091 176.117 0.023 0.000 1.071 634 I CA 1.237 62.559 61.300 0.037 0.000 1.345 634 I CB -0.087 37.931 38.000 0.029 0.000 1.066 634 I HN 0.054 nan 8.210 nan 0.000 0.406 635 K N -0.270 120.139 120.400 0.014 0.000 2.155 635 K HA -0.090 4.230 4.320 0.000 0.000 0.203 635 K C 1.848 178.356 176.600 -0.154 0.000 1.052 635 K CA 0.905 57.146 56.287 -0.077 0.000 0.948 635 K CB -0.108 32.320 32.500 -0.119 0.000 0.728 635 K HN 0.400 nan 8.250 nan 0.000 0.448 636 H N 0.571 119.647 119.070 0.010 0.000 2.547 636 H HA 0.167 4.723 4.556 0.000 0.000 0.266 636 H C -0.133 175.198 175.328 0.006 0.000 0.988 636 H CA 0.262 56.315 56.048 0.007 0.000 1.147 636 H CB 0.265 30.033 29.762 0.009 0.000 1.365 636 H HN 0.068 nan 8.280 nan 0.000 0.589 637 R N -0.207 120.338 120.500 0.076 0.000 3.322 637 R HA -0.228 4.112 4.340 0.000 0.000 0.253 637 R C 1.146 177.478 176.300 0.054 0.000 0.987 637 R CA 0.440 56.568 56.100 0.047 0.000 0.666 637 R CB -1.990 28.325 30.300 0.025 0.000 1.072 637 R HN 0.679 nan 8.270 nan 0.000 0.447 638 G N -0.673 108.165 108.800 0.063 0.000 2.189 638 G HA2 -0.414 3.546 3.960 0.000 0.000 0.267 638 G HA3 -0.414 3.546 3.960 0.000 0.000 0.267 638 G C 0.922 175.848 174.900 0.044 0.000 0.975 638 G CA 0.656 45.784 45.100 0.046 0.000 0.644 638 G HN 0.521 nan 8.290 nan 0.000 0.537 639 R N -0.523 120.015 120.500 0.064 0.000 2.235 639 R HA 0.168 4.508 4.340 0.000 0.000 0.213 639 R C 0.986 177.292 176.300 0.010 0.000 1.059 639 R CA 0.769 56.895 56.100 0.045 0.000 0.997 639 R CB 0.163 30.505 30.300 0.070 0.000 0.884 639 R HN 0.367 nan 8.270 nan 0.000 0.462 640 V N 2.563 122.474 119.914 -0.006 0.000 2.488 640 V HA 0.099 4.219 4.120 0.000 0.000 0.277 640 V C 0.634 176.723 176.094 -0.008 0.000 1.046 640 V CA -0.097 62.176 62.300 -0.046 0.000 0.986 640 V CB 1.029 32.799 31.823 -0.089 0.000 0.989 640 V HN 0.204 nan 8.190 nan 0.000 0.475 641 R N 3.126 123.627 120.500 0.002 0.000 2.543 641 R HA 0.301 4.641 4.340 0.000 0.000 0.268 641 R C 0.958 177.275 176.300 0.029 0.000 1.067 641 R CA -0.813 55.300 56.100 0.021 0.000 1.142 641 R CB 0.769 31.091 30.300 0.036 0.000 1.110 641 R HN 0.566 nan 8.270 nan 0.000 0.549 642 E N 0.560 120.776 120.200 0.027 0.000 2.267 642 E HA -0.142 4.208 4.350 0.000 0.000 0.197 642 E C 1.488 178.117 176.600 0.048 0.000 0.998 642 E CA 1.629 58.044 56.400 0.025 0.000 0.830 642 E CB -0.106 29.599 29.700 0.007 0.000 0.751 642 E HN 0.605 nan 8.360 nan 0.000 0.491 643 S N -0.272 115.474 115.700 0.077 0.000 2.603 643 S HA 0.057 4.527 4.470 0.000 0.000 0.220 643 S C 0.520 175.222 174.600 0.171 0.000 0.967 643 S CA -0.075 58.205 58.200 0.133 0.000 0.920 643 S CB 0.120 63.475 63.200 0.259 0.000 0.773 643 S HN 0.068 nan 8.310 nan 0.000 0.529 644 E N 0.721 120.986 120.200 0.108 0.000 2.320 644 E HA 0.693 5.043 4.350 0.000 0.000 0.264 644 E C -0.487 176.168 176.600 0.092 0.000 0.923 644 E CA -0.913 55.550 56.400 0.104 0.000 0.796 644 E CB 1.918 31.649 29.700 0.052 0.000 1.262 644 E HN 0.521 nan 8.360 nan 0.000 0.428 645 M N -0.932 118.746 119.600 0.131 0.000 2.667 645 M HA 0.784 5.264 4.480 0.000 0.000 0.286 645 M C -1.408 175.009 176.300 0.196 0.000 1.270 645 M CA -0.682 54.694 55.300 0.126 0.000 0.826 645 M CB 1.867 34.532 32.600 0.108 0.000 1.743 645 M HN 0.472 nan 8.290 nan 0.000 0.460 646 c N 0.425 119.125 118.600 0.166 0.000 2.898 646 c HA 0.932 5.502 4.570 0.000 0.000 0.304 646 c C -0.052 174.162 174.090 0.208 0.000 1.237 646 c CA -0.257 56.190 56.329 0.197 0.000 1.529 646 c CB 2.460 45.029 42.510 0.098 0.000 2.021 646 c HN 0.985 nan 8.230 nan 0.000 0.474 647 T N -1.758 112.958 114.554 0.269 0.000 2.924 647 T HA 0.527 4.877 4.350 0.000 0.000 0.291 647 T C -0.633 174.164 174.700 0.162 0.000 1.045 647 T CA -0.528 61.695 62.100 0.205 0.000 1.015 647 T CB 1.436 70.460 68.868 0.259 0.000 1.103 647 T HN 0.797 nan 8.240 nan 0.000 0.496 648 E N 0.629 120.901 120.200 0.120 0.000 2.465 648 E HA 0.297 4.647 4.350 0.000 0.000 0.260 648 E C 0.749 177.409 176.600 0.100 0.000 0.980 648 E CA -0.389 56.069 56.400 0.096 0.000 0.927 648 E CB 0.021 29.766 29.700 0.075 0.000 0.934 648 E HN 0.897 nan 8.360 nan 0.000 0.459 649 G N 4.697 113.549 108.800 0.088 0.000 2.340 649 G HA2 0.185 4.145 3.960 0.000 0.000 0.245 649 G HA3 0.185 4.145 3.960 0.000 0.000 0.245 649 G C -0.347 174.590 174.900 0.062 0.000 1.294 649 G CA -0.548 44.597 45.100 0.075 0.000 0.896 649 G HN 0.348 nan 8.290 nan 0.000 0.522 650 L N 2.817 124.077 121.223 0.061 0.000 2.343 650 L HA 0.284 4.624 4.340 0.000 0.000 0.275 650 L C 1.723 178.618 176.870 0.041 0.000 1.056 650 L CA -0.465 54.407 54.840 0.053 0.000 0.804 650 L CB 1.322 43.415 42.059 0.058 0.000 1.203 650 L HN 0.499 nan 8.230 nan 0.000 0.440 651 L N 1.647 122.892 121.223 0.035 0.000 2.056 651 L HA -0.043 4.297 4.340 0.000 0.000 0.207 651 L C 1.305 178.191 176.870 0.027 0.000 1.078 651 L CA 0.864 55.721 54.840 0.028 0.000 0.749 651 L CB -0.232 41.842 42.059 0.025 0.000 0.901 651 L HN 0.738 nan 8.230 nan 0.000 0.433 652 A N 0.238 123.077 122.820 0.030 0.000 2.340 652 A HA 0.405 4.725 4.320 0.000 0.000 0.268 652 A C -2.244 175.359 177.584 0.032 0.000 1.100 652 A CA -1.246 50.808 52.037 0.029 0.000 0.803 652 A CB -0.266 18.752 19.000 0.031 0.000 1.043 652 A HN -0.035 nan 8.150 nan 0.000 0.488 653 P HA 0.315 nan 4.420 nan 0.000 0.269 653 P C -1.037 176.282 177.300 0.032 0.000 1.252 653 P CA 0.314 63.431 63.100 0.029 0.000 0.780 653 P CB 0.491 32.205 31.700 0.023 0.000 0.829 654 V N 3.476 123.413 119.914 0.039 0.000 2.733 654 V HA 0.914 5.034 4.120 0.000 0.000 0.306 654 V C 0.327 176.454 176.094 0.054 0.000 1.084 654 V CA -0.240 62.086 62.300 0.043 0.000 0.905 654 V CB 1.984 33.839 31.823 0.052 0.000 1.010 654 V HN 0.817 nan 8.190 nan 0.000 0.424 655 G N 2.640 111.470 108.800 0.049 0.000 2.337 655 G HA2 0.641 4.601 3.960 0.000 0.000 0.298 655 G HA3 0.641 4.601 3.960 0.000 0.000 0.298 655 G C -1.285 173.646 174.900 0.052 0.000 1.335 655 G CA -0.065 45.078 45.100 0.071 0.000 0.875 655 G HN 1.306 nan 8.290 nan 0.000 0.579 656 A N -0.742 122.123 122.820 0.075 0.000 2.260 656 A HA 0.726 5.046 4.320 0.000 0.000 0.308 656 A C 0.388 177.992 177.584 0.033 0.000 1.254 656 A CA 0.029 52.100 52.037 0.056 0.000 0.874 656 A CB 0.089 19.163 19.000 0.123 0.000 1.153 656 A HN 1.339 nan 8.150 nan 0.000 0.527 657 c N 0.597 119.165 118.600 -0.053 0.000 3.319 657 c HA 0.826 5.396 4.570 0.000 0.000 0.344 657 c C 1.188 174.998 174.090 -0.467 0.000 3.068 657 c CA 0.332 56.597 56.329 -0.108 0.000 1.790 657 c CB 0.697 43.178 42.510 -0.048 0.000 3.186 657 c HN 1.020 nan 8.230 nan 0.000 0.483 658 E N -0.100 119.865 120.200 -0.393 0.000 2.529 658 E HA 0.362 4.712 4.350 0.000 0.000 0.259 658 E C 1.197 177.603 176.600 -0.323 0.000 0.966 658 E CA 0.950 57.063 56.400 -0.479 0.000 0.937 658 E CB -0.996 28.621 29.700 -0.138 0.000 0.923 658 E HN 2.147 nan 8.360 nan 0.000 0.468 659 G N 1.746 110.349 108.800 -0.328 0.000 2.205 659 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 659 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 659 G C 0.786 175.710 174.900 0.040 0.000 0.980 659 G CA 0.672 45.736 45.100 -0.059 0.000 0.632 659 G HN 0.650 nan 8.290 nan 0.000 0.533 660 D N -0.631 119.660 120.400 -0.182 0.000 2.389 660 D HA 0.181 4.822 4.640 0.000 0.000 0.206 660 D C 0.533 176.862 176.300 0.048 0.000 1.055 660 D CA -0.184 53.798 54.000 -0.029 0.000 0.856 660 D CB 0.132 40.908 40.800 -0.040 0.000 0.957 660 D HN 0.404 nan 8.370 nan 0.000 0.509 661 Y N 0.961 121.304 120.300 0.072 0.000 2.712 661 Y HA 0.294 4.844 4.550 0.000 0.000 0.333 661 Y C 2.037 177.972 175.900 0.058 0.000 1.225 661 Y CA 0.597 58.732 58.100 0.058 0.000 1.499 661 Y CB 0.085 38.564 38.460 0.031 0.000 1.288 661 Y HN 0.145 nan 8.280 nan 0.000 0.575 662 G N 0.732 109.692 108.800 0.266 0.000 2.241 662 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 662 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 662 G C 0.659 175.677 174.900 0.197 0.000 0.998 662 G CA -0.110 45.111 45.100 0.202 0.000 0.621 662 G HN 1.170 nan 8.290 nan 0.000 0.519 663 G N 0.829 109.750 108.800 0.202 0.000 2.651 663 G HA2 0.579 4.539 3.960 0.000 0.000 0.260 663 G HA3 0.579 4.539 3.960 0.000 0.000 0.260 663 G C -2.051 172.964 174.900 0.192 0.000 1.216 663 G CA -0.187 45.028 45.100 0.192 0.000 0.913 663 G HN 0.369 nan 8.290 nan 0.000 0.535 664 P HA 0.271 nan 4.420 nan 0.000 0.286 664 P C -0.950 176.411 177.300 0.102 0.000 1.261 664 P CA -0.655 62.529 63.100 0.141 0.000 0.821 664 P CB 1.911 33.707 31.700 0.160 0.000 1.013 665 L N 2.817 124.051 121.223 0.018 0.000 2.272 665 L HA 0.611 4.951 4.340 0.000 0.000 0.284 665 L C -0.494 176.353 176.870 -0.039 0.000 1.045 665 L CA -0.565 54.202 54.840 -0.122 0.000 0.842 665 L CB -0.027 41.742 42.059 -0.484 0.000 1.224 665 L HN 0.404 nan 8.230 nan 0.000 0.430 666 A N 4.828 127.687 122.820 0.064 0.000 2.288 666 A HA 0.676 4.996 4.320 0.000 0.000 0.320 666 A C -0.671 177.106 177.584 0.323 0.000 1.217 666 A CA -0.469 51.660 52.037 0.153 0.000 0.840 666 A CB 0.481 19.589 19.000 0.180 0.000 1.179 666 A HN 0.752 nan 8.150 nan 0.000 0.504 667 c N 1.972 120.710 118.600 0.231 0.000 2.345 667 c HA 0.534 5.104 4.570 0.000 0.000 0.323 667 c C -0.252 173.838 174.090 0.000 0.000 1.276 667 c CA -0.564 55.847 56.329 0.137 0.000 1.543 667 c CB 0.074 42.619 42.510 0.059 0.000 2.211 667 c HN 0.779 nan 8.230 nan 0.000 0.493 668 F N 4.296 123.979 119.950 -0.444 0.000 2.375 668 F HA 0.533 5.060 4.527 0.000 0.000 0.362 668 F C 0.649 176.196 175.800 -0.422 0.000 1.129 668 F CA 0.113 57.619 58.000 -0.823 0.000 1.154 668 F CB 0.421 38.559 39.000 -1.437 0.000 1.205 668 F HN 0.736 nan 8.300 nan 0.000 0.513 669 T N 0.813 114.913 114.554 -0.758 0.000 2.933 669 T HA 0.341 4.691 4.350 0.000 0.000 0.305 669 T C -0.713 173.697 174.700 -0.485 0.000 1.092 669 T CA -0.757 61.016 62.100 -0.545 0.000 1.008 669 T CB 1.125 69.919 68.868 -0.123 0.000 1.102 669 T HN 0.614 nan 8.240 nan 0.000 0.469 670 H N 1.174 119.981 119.070 -0.439 0.000 2.741 670 H HA -0.204 4.352 4.556 0.000 0.000 0.305 670 H C 0.585 175.686 175.328 -0.377 0.000 1.169 670 H CA 0.716 56.570 56.048 -0.323 0.000 1.144 670 H CB -2.566 27.044 29.762 -0.253 0.000 1.397 670 H HN 0.996 nan 8.280 nan 0.000 0.409 671 N N -2.282 116.101 118.700 -0.528 0.000 2.782 671 N HA -0.183 4.557 4.740 0.000 0.000 0.251 671 N C -1.059 174.266 175.510 -0.309 0.000 1.101 671 N CA 1.147 53.950 53.050 -0.411 0.000 0.764 671 N CB -0.589 37.827 38.487 -0.118 0.000 1.122 671 N HN 0.531 nan 8.380 nan 0.000 0.561 672 S N -1.072 114.332 115.700 -0.493 0.000 2.549 672 S HA 0.484 4.954 4.470 0.000 0.000 0.280 672 S C -0.870 173.594 174.600 -0.227 0.000 1.109 672 S CA -0.850 57.247 58.200 -0.171 0.000 0.905 672 S CB 1.038 64.183 63.200 -0.091 0.000 1.081 672 S HN 0.289 nan 8.310 nan 0.000 0.477 673 W N 1.904 123.272 121.300 0.114 0.000 2.304 673 W HA 0.531 5.191 4.660 0.000 0.000 0.313 673 W C -0.501 175.866 176.519 -0.253 0.000 1.323 673 W CA -0.279 57.050 57.345 -0.026 0.000 1.223 673 W CB 0.585 29.919 29.460 -0.211 0.000 1.237 673 W HN 0.267 nan 8.180 nan 0.000 0.535 674 V N 5.464 125.375 119.914 -0.006 0.000 2.656 674 V HA 0.233 4.353 4.120 0.000 0.000 0.307 674 V C -0.528 175.519 176.094 -0.078 0.000 1.051 674 V CA -1.260 60.989 62.300 -0.084 0.000 0.893 674 V CB 1.756 33.525 31.823 -0.089 0.000 0.999 674 V HN 0.248 nan 8.190 nan 0.000 0.426 675 L N 4.386 125.542 121.223 -0.111 0.000 2.462 675 L HA 0.343 4.683 4.340 0.000 0.000 0.283 675 L C 1.257 178.117 176.870 -0.017 0.000 1.166 675 L CA 0.832 55.626 54.840 -0.078 0.000 0.964 675 L CB -0.091 41.923 42.059 -0.074 0.000 1.294 675 L HN 0.657 nan 8.230 nan 0.000 0.449 676 E N 2.854 123.053 120.200 -0.002 0.000 2.276 676 E HA 0.262 4.612 4.350 0.000 0.000 0.193 676 E C 0.680 177.297 176.600 0.028 0.000 0.983 676 E CA 0.596 57.013 56.400 0.029 0.000 0.861 676 E CB 0.583 30.305 29.700 0.038 0.000 0.817 676 E HN 0.684 nan 8.360 nan 0.000 0.485 677 G N 0.354 109.149 108.800 -0.008 0.000 2.672 677 G HA2 0.564 4.524 3.960 0.000 0.000 0.292 677 G HA3 0.564 4.524 3.960 0.000 0.000 0.292 677 G C -1.042 173.924 174.900 0.109 0.000 1.375 677 G CA -0.521 44.605 45.100 0.045 0.000 0.890 677 G HN -0.101 nan 8.290 nan 0.000 0.476 678 I N 0.963 121.662 120.570 0.215 0.000 2.509 678 I HA 0.352 4.522 4.170 0.000 0.000 0.293 678 I C 0.165 176.498 176.117 0.360 0.000 1.020 678 I CA -0.734 60.709 61.300 0.237 0.000 1.088 678 I CB 1.769 39.875 38.000 0.177 0.000 1.267 678 I HN 0.361 nan 8.210 nan 0.000 0.430 679 I N 6.797 127.595 120.570 0.379 0.000 2.587 679 I HA 0.091 4.261 4.170 0.000 0.000 0.284 679 I C 0.375 176.628 176.117 0.226 0.000 1.134 679 I CA 0.370 61.897 61.300 0.378 0.000 1.410 679 I CB 0.099 38.315 38.000 0.361 0.000 1.392 679 I HN 0.423 nan 8.210 nan 0.000 0.545 680 I N 5.502 126.110 120.570 0.062 0.000 3.002 680 I HA 0.653 4.823 4.170 0.000 0.000 0.310 680 I C -2.638 173.286 176.117 -0.321 0.000 1.087 680 I CA -2.814 58.406 61.300 -0.134 0.000 1.017 680 I CB 1.809 39.742 38.000 -0.112 0.000 1.226 680 I HN 0.185 nan 8.210 nan 0.000 0.443 681 P HA 0.184 nan 4.420 nan 0.000 0.265 681 P C -1.321 175.848 177.300 -0.218 0.000 1.193 681 P CA 0.128 62.873 63.100 -0.591 0.000 0.765 681 P CB 0.359 31.668 31.700 -0.651 0.000 0.823 682 N N 0.826 119.475 118.700 -0.085 0.000 2.381 682 N HA 0.462 5.202 4.740 0.000 0.000 0.294 682 N C 1.534 177.044 175.510 -0.000 0.000 1.216 682 N CA -0.584 52.438 53.050 -0.048 0.000 0.803 682 N CB 0.505 38.971 38.487 -0.035 0.000 1.372 682 N HN 0.170 nan 8.380 nan 0.000 0.500 683 R N -0.124 120.388 120.500 0.021 0.000 2.096 683 R HA 0.003 4.343 4.340 0.000 0.000 0.240 683 R C 1.016 177.336 176.300 0.033 0.000 1.139 683 R CA 2.322 58.439 56.100 0.028 0.000 0.952 683 R CB -1.498 28.825 30.300 0.038 0.000 0.854 683 R HN 0.529 nan 8.270 nan 0.000 0.436 684 V N -3.328 116.610 119.914 0.040 0.000 2.735 684 V HA 0.671 4.791 4.120 0.000 0.000 0.310 684 V C -0.104 176.016 176.094 0.043 0.000 1.061 684 V CA -1.445 60.877 62.300 0.037 0.000 0.913 684 V CB 1.189 33.026 31.823 0.025 0.000 1.005 684 V HN 0.813 nan 8.190 nan 0.000 0.428 685 c N 3.359 121.987 118.600 0.046 0.000 2.411 685 c HA 0.935 5.505 4.570 0.000 0.000 0.330 685 c C 1.189 175.301 174.090 0.037 0.000 1.224 685 c CA 0.141 56.499 56.329 0.048 0.000 1.770 685 c CB 0.350 42.902 42.510 0.070 0.000 2.297 685 c HN 2.877 nan 8.230 nan 0.000 0.507 686 A N 2.273 125.114 122.820 0.036 0.000 2.596 686 A HA -0.223 4.097 4.320 0.000 0.000 0.300 686 A C 0.401 178.004 177.584 0.031 0.000 1.495 686 A CA 1.492 53.550 52.037 0.035 0.000 0.769 686 A CB -1.673 17.345 19.000 0.029 0.000 1.047 686 A HN 1.215 nan 8.150 nan 0.000 0.436 687 R N 0.602 121.120 120.500 0.031 0.000 2.294 687 R HA 0.496 4.836 4.340 0.000 0.000 0.319 687 R C 0.538 176.852 176.300 0.024 0.000 0.984 687 R CA 0.400 56.514 56.100 0.023 0.000 0.861 687 R CB 0.934 31.244 30.300 0.017 0.000 1.104 687 R HN 0.813 nan 8.270 nan 0.000 0.451 688 S N 3.622 119.333 115.700 0.020 0.000 2.575 688 S HA -0.010 4.460 4.470 0.000 0.000 0.295 688 S C 0.295 174.905 174.600 0.017 0.000 1.267 688 S CA 0.569 58.781 58.200 0.021 0.000 1.074 688 S CB 0.095 63.305 63.200 0.017 0.000 0.829 688 S HN 0.920 nan 8.310 nan 0.000 0.497 689 R N -0.119 120.395 120.500 0.023 0.000 3.954 689 R HA -0.200 4.140 4.340 0.000 0.000 0.422 689 R C -0.064 176.246 176.300 0.016 0.000 1.091 689 R CA 1.330 57.442 56.100 0.020 0.000 1.168 689 R CB -2.380 27.927 30.300 0.011 0.000 1.752 689 R HN 0.740 nan 8.270 nan 0.000 0.547 690 W N 1.927 123.239 121.300 0.020 0.000 2.349 690 W HA 0.609 5.269 4.660 0.000 0.000 0.309 690 W C -2.447 174.124 176.519 0.086 0.000 1.083 690 W CA -2.544 54.810 57.345 0.015 0.000 1.224 690 W CB 0.277 29.732 29.460 -0.008 0.000 1.256 690 W HN -0.180 nan 8.180 nan 0.000 0.461 691 P HA 0.414 nan 4.420 nan 0.000 0.271 691 P C 0.331 177.760 177.300 0.215 0.000 1.220 691 P CA 0.249 63.467 63.100 0.197 0.000 0.768 691 P CB 1.224 33.061 31.700 0.228 0.000 0.848 692 A N 3.359 126.251 122.820 0.121 0.000 2.351 692 A HA 0.456 4.776 4.320 0.000 0.000 0.257 692 A C -0.235 177.273 177.584 -0.128 0.000 1.087 692 A CA -0.189 51.824 52.037 -0.041 0.000 0.798 692 A CB 0.231 19.168 19.000 -0.104 0.000 1.033 692 A HN 0.386 nan 8.150 nan 0.000 0.488 693 V N 1.552 121.258 119.914 -0.347 0.000 2.604 693 V HA 0.629 4.749 4.120 0.000 0.000 0.305 693 V C -0.905 174.923 176.094 -0.443 0.000 1.043 693 V CA -0.218 61.921 62.300 -0.268 0.000 0.888 693 V CB 1.091 32.752 31.823 -0.269 0.000 0.995 693 V HN 0.727 nan 8.190 nan 0.000 0.429 694 F N 0.619 120.575 119.950 0.010 0.000 2.593 694 F HA 0.575 5.103 4.527 0.000 0.000 0.320 694 F C 0.572 176.398 175.800 0.043 0.000 1.060 694 F CA -0.776 57.247 58.000 0.038 0.000 0.940 694 F CB 2.016 41.051 39.000 0.059 0.000 1.268 694 F HN 0.389 nan 8.300 nan 0.000 0.475 695 T N 1.463 116.163 114.554 0.243 0.000 2.869 695 T HA 0.219 4.569 4.350 0.000 0.000 0.295 695 T C -0.147 174.697 174.700 0.240 0.000 0.987 695 T CA -0.486 61.736 62.100 0.204 0.000 1.109 695 T CB 0.272 69.214 68.868 0.124 0.000 0.932 695 T HN 0.608 nan 8.240 nan 0.000 0.518 696 R N 4.696 125.344 120.500 0.247 0.000 2.205 696 R HA 0.314 4.654 4.340 0.000 0.000 0.342 696 R C 0.984 177.417 176.300 0.220 0.000 1.058 696 R CA -0.445 55.766 56.100 0.185 0.000 0.904 696 R CB 0.240 30.614 30.300 0.123 0.000 1.089 696 R HN 0.605 nan 8.270 nan 0.000 0.471 697 V N 2.950 122.973 119.914 0.181 0.000 2.594 697 V HA -0.235 3.885 4.120 0.000 0.000 0.253 697 V C 2.202 178.352 176.094 0.093 0.000 1.069 697 V CA 2.195 64.608 62.300 0.188 0.000 1.082 697 V CB -0.230 31.659 31.823 0.110 0.000 0.680 697 V HN 0.903 nan 8.190 nan 0.000 0.469 698 S N -0.453 115.265 115.700 0.030 0.000 2.474 698 S HA -0.105 4.365 4.470 0.000 0.000 0.235 698 S C 1.779 176.220 174.600 -0.265 0.000 0.997 698 S CA 1.297 59.461 58.200 -0.059 0.000 0.949 698 S CB -0.272 62.956 63.200 0.047 0.000 0.766 698 S HN 0.352 nan 8.310 nan 0.000 0.517 699 V N -0.041 119.679 119.914 -0.323 0.000 2.809 699 V HA 0.117 4.237 4.120 0.000 0.000 0.256 699 V C 1.116 176.620 176.094 -0.984 0.000 1.080 699 V CA 1.204 63.082 62.300 -0.702 0.000 1.102 699 V CB -0.850 30.521 31.823 -0.753 0.000 0.705 699 V HN 0.578 nan 8.190 nan 0.000 0.475 700 F N -1.436 118.429 119.950 -0.142 0.000 2.729 700 F HA 0.235 4.762 4.527 0.000 0.000 0.315 700 F C 1.695 177.486 175.800 -0.015 0.000 1.102 700 F CA -0.044 57.933 58.000 -0.038 0.000 1.204 700 F CB -0.221 38.801 39.000 0.036 0.000 1.052 700 F HN 0.015 nan 8.300 nan 0.000 0.551 701 V N -2.333 117.540 119.914 -0.068 0.000 2.626 701 V HA -0.212 3.908 4.120 0.000 0.000 0.252 701 V C 1.939 177.964 176.094 -0.114 0.000 1.067 701 V CA 2.179 64.391 62.300 -0.146 0.000 1.081 701 V CB -0.573 31.143 31.823 -0.178 0.000 0.686 701 V HN 0.245 nan 8.190 nan 0.000 0.468 702 D N -0.200 120.161 120.400 -0.065 0.000 2.097 702 D HA -0.266 4.374 4.640 0.000 0.000 0.195 702 D C 1.760 178.097 176.300 0.062 0.000 0.989 702 D CA 1.916 55.923 54.000 0.012 0.000 0.827 702 D CB -0.379 40.408 40.800 -0.021 0.000 0.966 702 D HN 0.656 nan 8.370 nan 0.000 0.456 703 W N 0.961 122.228 121.300 -0.054 0.000 2.335 703 W HA -0.121 4.539 4.660 0.000 0.000 0.311 703 W C 1.967 178.413 176.519 -0.121 0.000 1.213 703 W CA 1.548 58.864 57.345 -0.049 0.000 1.274 703 W CB -0.449 29.016 29.460 0.009 0.000 1.148 703 W HN 0.021 nan 8.180 nan 0.000 0.498 704 I N -0.140 120.227 120.570 -0.339 0.000 2.163 704 I HA -0.394 3.776 4.170 0.000 0.000 0.243 704 I C 2.626 178.339 176.117 -0.675 0.000 1.085 704 I CA 1.641 62.507 61.300 -0.722 0.000 1.347 704 I CB -0.949 36.771 38.000 -0.468 0.000 1.044 704 I HN 0.051 nan 8.210 nan 0.000 0.408 705 H N 1.235 120.097 119.070 -0.347 0.000 2.353 705 H HA -0.121 4.435 4.556 0.000 0.000 0.300 705 H C 2.252 177.386 175.328 -0.324 0.000 1.090 705 H CA 1.265 57.133 56.048 -0.301 0.000 1.327 705 H CB -0.241 29.407 29.762 -0.190 0.000 1.383 705 H HN 0.329 nan 8.280 nan 0.000 0.508 706 K N 0.137 120.423 120.400 -0.190 0.000 2.026 706 K HA -0.082 4.238 4.320 0.000 0.000 0.208 706 K C 2.312 178.730 176.600 -0.302 0.000 1.048 706 K CA 1.165 57.339 56.287 -0.188 0.000 0.929 706 K CB -0.066 32.366 32.500 -0.114 0.000 0.713 706 K HN -0.009 nan 8.250 nan 0.000 0.439 707 V N 1.611 121.192 119.914 -0.556 0.000 2.343 707 V HA -0.195 3.925 4.120 0.000 0.000 0.247 707 V C 1.602 177.300 176.094 -0.661 0.000 1.051 707 V CA 1.267 63.184 62.300 -0.638 0.000 1.036 707 V CB -0.282 30.919 31.823 -1.036 0.000 0.654 707 V HN 0.304 nan 8.190 nan 0.000 0.451 708 M N 0.000 119.115 119.600 -0.809 0.000 2.572 708 M HA 0.000 4.480 4.480 0.000 0.000 0.227 708 M CA 0.000 54.809 55.300 -0.817 0.000 0.988 708 M CB 0.000 32.061 32.600 -0.898 0.000 1.302 708 M HN 0.000 nan 8.290 nan 0.000 0.411