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 1p15_1_A DATA FIRST_RESID 542 DATA SEQUENCE MRTGNLPANM KKNRVLQIIP YEFNRVIIPV KRGEENTDYV NASFIDGYRQ DATA SEQUENCE KDSYIASQGP LLHTIEDFWR MIWEWKSCSI VMLTELEERG QEKCAQYWPS DATA SEQUENCE DGLVSYGDIT VELKKEEECE SYTVRDLLVT NTRENKSRQI RQFHFHGWPE DATA SEQUENCE VGIPSDGKGM INIIAAVQKQ QQQSGNHPIT VHCSAGAGRT GTFCALSTVL DATA SEQUENCE ERVKAEGILD VFQTVKSLRL QRPHMVQTLE QYEFCYKVVQ EYIDA 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 542 M HA 0.000 nan 4.480 nan 0.000 0.227 542 M C 0.000 176.343 176.300 0.071 0.000 1.140 542 M CA 0.000 55.336 55.300 0.060 0.000 0.988 542 M CB 0.000 32.646 32.600 0.077 0.000 1.302 543 R N 1.758 122.297 120.500 0.065 0.000 2.265 543 R HA 0.340 4.681 4.340 0.002 0.000 0.314 543 R C 0.467 176.766 176.300 -0.002 0.000 1.053 543 R CA 0.023 56.158 56.100 0.059 0.000 0.931 543 R CB 0.860 31.195 30.300 0.058 0.000 1.024 543 R HN 0.187 nan 8.270 nan 0.000 0.457 544 T N 1.659 116.214 114.554 0.002 0.000 2.929 544 T HA -0.100 4.251 4.350 0.002 0.000 0.271 544 T C 1.798 176.306 174.700 -0.319 0.000 1.085 544 T CA 1.598 63.652 62.100 -0.077 0.000 1.125 544 T CB 0.065 68.947 68.868 0.023 0.000 0.874 544 T HN 0.829 nan 8.240 nan 0.000 0.494 545 G N 1.363 109.981 108.800 -0.304 0.000 2.572 545 G HA2 -0.105 3.856 3.960 0.002 0.000 0.216 545 G HA3 -0.105 3.856 3.960 0.002 0.000 0.216 545 G C 1.271 175.973 174.900 -0.331 0.000 1.133 545 G CA 0.040 44.795 45.100 -0.575 0.000 0.791 545 G HN 0.393 nan 8.290 nan 0.000 0.538 546 N N 0.510 119.101 118.700 -0.182 0.000 2.346 546 N HA 0.195 4.936 4.740 0.002 0.000 0.225 546 N C -0.099 175.344 175.510 -0.113 0.000 1.144 546 N CA 0.002 52.985 53.050 -0.111 0.000 0.837 546 N CB 0.441 38.897 38.487 -0.051 0.000 1.069 546 N HN 0.252 nan 8.380 nan 0.000 0.487 547 L N 1.716 122.835 121.223 -0.172 0.000 2.350 547 L HA 0.240 4.581 4.340 0.002 0.000 0.275 547 L C -0.791 176.014 176.870 -0.108 0.000 1.099 547 L CA -1.616 53.148 54.840 -0.128 0.000 0.808 547 L CB 1.397 43.369 42.059 -0.144 0.000 1.149 547 L HN -0.105 nan 8.230 nan 0.000 0.442 548 P HA -0.224 nan 4.420 nan 0.000 0.217 548 P C 0.929 178.201 177.300 -0.048 0.000 1.148 548 P CA 1.415 64.486 63.100 -0.049 0.000 0.828 548 P CB 0.278 31.958 31.700 -0.032 0.000 0.783 549 A N -0.329 122.459 122.820 -0.054 0.000 2.067 549 A HA -0.043 4.278 4.320 0.002 0.000 0.217 549 A C 1.932 179.487 177.584 -0.048 0.000 1.156 549 A CA 0.903 52.917 52.037 -0.039 0.000 0.683 549 A CB -0.692 18.292 19.000 -0.027 0.000 0.808 549 A HN 0.150 nan 8.150 nan 0.000 0.455 550 N N -1.139 117.490 118.700 -0.119 0.000 2.236 550 N HA 0.054 4.795 4.740 0.002 0.000 0.196 550 N C 1.306 176.748 175.510 -0.113 0.000 1.114 550 N CA 0.569 53.515 53.050 -0.174 0.000 0.859 550 N CB 0.179 38.299 38.487 -0.611 0.000 0.982 550 N HN 0.533 nan 8.380 nan 0.000 0.493 551 M N 2.376 121.927 119.600 -0.081 0.000 2.163 551 M HA -0.278 4.203 4.480 0.002 0.000 0.258 551 M C 2.102 178.397 176.300 -0.008 0.000 1.071 551 M CA 1.987 57.259 55.300 -0.047 0.000 1.093 551 M CB -0.188 32.391 32.600 -0.036 0.000 1.285 551 M HN -0.061 nan 8.290 nan 0.000 0.420 552 K N 0.401 120.803 120.400 0.005 0.000 2.218 552 K HA -0.165 4.156 4.320 0.002 0.000 0.205 552 K C 1.222 177.850 176.600 0.046 0.000 1.046 552 K CA 1.911 58.211 56.287 0.022 0.000 0.933 552 K CB -0.685 31.828 32.500 0.022 0.000 0.728 552 K HN 0.557 nan 8.250 nan 0.000 0.454 553 K N 0.768 121.215 120.400 0.078 0.000 2.611 553 K HA 0.045 4.365 4.320 0.002 0.000 0.193 553 K C -0.367 176.312 176.600 0.132 0.000 1.026 553 K CA 0.052 56.417 56.287 0.130 0.000 1.063 553 K CB -0.242 32.410 32.500 0.254 0.000 0.839 553 K HN 0.245 nan 8.250 nan 0.000 0.505 554 N N 0.335 119.083 118.700 0.080 0.000 2.272 554 N HA 0.227 4.967 4.740 0.002 0.000 0.305 554 N C 0.355 175.867 175.510 0.004 0.000 1.103 554 N CA -0.488 52.592 53.050 0.049 0.000 0.791 554 N CB 1.681 40.197 38.487 0.049 0.000 1.356 554 N HN -0.078 nan 8.380 nan 0.000 0.486 555 R N -0.091 120.396 120.500 -0.021 0.000 2.128 555 R HA 0.229 4.570 4.340 0.002 0.000 0.211 555 R C 0.073 176.352 176.300 -0.034 0.000 1.067 555 R CA 0.639 56.720 56.100 -0.033 0.000 1.010 555 R CB 0.324 30.593 30.300 -0.051 0.000 0.922 555 R HN 0.290 nan 8.270 nan 0.000 0.457 556 V N 1.397 121.285 119.914 -0.043 0.000 2.604 556 V HA 0.121 4.242 4.120 0.002 0.000 0.305 556 V C 0.991 177.052 176.094 -0.054 0.000 1.043 556 V CA -0.549 61.719 62.300 -0.054 0.000 0.888 556 V CB 2.295 34.072 31.823 -0.077 0.000 0.995 556 V HN 0.058 nan 8.190 nan 0.000 0.429 557 L N 3.482 124.676 121.223 -0.050 0.000 2.093 557 L HA -0.121 4.220 4.340 0.002 0.000 0.208 557 L C 2.598 179.433 176.870 -0.059 0.000 1.085 557 L CA 2.330 57.144 54.840 -0.044 0.000 0.755 557 L CB -0.664 41.377 42.059 -0.030 0.000 0.904 557 L HN 1.052 nan 8.230 nan 0.000 0.435 558 Q N -0.734 119.010 119.800 -0.092 0.000 2.245 558 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 558 Q C 0.628 176.531 176.000 -0.162 0.000 0.955 558 Q CA 0.876 56.605 55.803 -0.124 0.000 0.870 558 Q CB -0.122 28.492 28.738 -0.208 0.000 0.945 558 Q HN 0.376 nan 8.270 nan 0.000 0.461 559 I N 2.042 122.511 120.570 -0.169 0.000 2.282 559 I HA 0.310 4.481 4.170 0.002 0.000 0.290 559 I C -0.708 175.341 176.117 -0.112 0.000 1.090 559 I CA -0.105 61.100 61.300 -0.159 0.000 1.231 559 I CB 0.552 38.461 38.000 -0.152 0.000 1.434 559 I HN 0.209 nan 8.210 nan 0.000 0.487 560 I N 7.647 128.138 120.570 -0.132 0.000 2.730 560 I HA 0.442 4.613 4.170 0.002 0.000 0.298 560 I C -2.392 173.617 176.117 -0.180 0.000 1.089 560 I CA -2.106 59.144 61.300 -0.084 0.000 1.041 560 I CB 2.999 40.973 38.000 -0.043 0.000 1.235 560 I HN 0.252 nan 8.210 nan 0.000 0.423 561 P HA 0.148 nan 4.420 nan 0.000 0.280 561 P C -1.189 176.042 177.300 -0.114 0.000 1.244 561 P CA -0.141 62.853 63.100 -0.176 0.000 0.784 561 P CB 0.429 32.060 31.700 -0.116 0.000 0.913 562 Y N 0.596 120.917 120.300 0.035 0.000 2.511 562 Y HA -0.027 4.523 4.550 0.001 0.000 0.347 562 Y C 2.156 178.093 175.900 0.062 0.000 1.257 562 Y CA 0.444 58.605 58.100 0.102 0.000 1.469 562 Y CB 0.026 38.628 38.460 0.237 0.000 1.353 562 Y HN 0.433 nan 8.280 nan 0.000 0.617 563 E N 1.255 121.634 120.200 0.297 0.000 2.482 563 E HA -0.112 4.239 4.350 0.002 0.000 0.196 563 E C 1.648 178.370 176.600 0.204 0.000 1.047 563 E CA 0.380 56.900 56.400 0.200 0.000 0.869 563 E CB -0.184 29.622 29.700 0.177 0.000 0.836 563 E HN 0.763 nan 8.360 nan 0.000 0.520 564 F N 1.030 121.064 119.950 0.141 0.000 2.512 564 F HA 0.053 4.580 4.527 0.001 0.000 0.296 564 F C 1.039 176.904 175.800 0.109 0.000 1.110 564 F CA 0.685 58.744 58.000 0.098 0.000 1.446 564 F CB 0.051 39.087 39.000 0.060 0.000 1.092 564 F HN -0.107 nan 8.300 nan 0.000 0.554 565 N N 1.092 119.376 118.700 -0.692 0.000 2.305 565 N HA 0.074 4.815 4.740 0.002 0.000 0.248 565 N C -0.666 174.708 175.510 -0.227 0.000 1.290 565 N CA -0.577 52.166 53.050 -0.512 0.000 0.873 565 N CB -0.370 37.583 38.487 -0.889 0.000 1.261 565 N HN 0.524 nan 8.380 nan 0.000 0.504 566 R N 0.120 120.539 120.500 -0.135 0.000 2.491 566 R HA 0.384 4.724 4.340 0.002 0.000 0.283 566 R C -0.664 175.556 176.300 -0.133 0.000 1.072 566 R CA -0.538 55.486 56.100 -0.127 0.000 1.048 566 R CB 0.713 31.010 30.300 -0.005 0.000 0.983 566 R HN -0.180 nan 8.270 nan 0.000 0.450 567 V N 6.094 125.794 119.914 -0.357 0.000 2.415 567 V HA 0.112 4.233 4.120 0.002 0.000 0.267 567 V C 0.689 176.770 176.094 -0.022 0.000 1.042 567 V CA 0.028 62.072 62.300 -0.426 0.000 1.000 567 V CB -0.049 31.264 31.823 -0.849 0.000 1.015 567 V HN 0.633 nan 8.190 nan 0.000 0.478 568 I N 6.193 126.924 120.570 0.268 0.000 2.488 568 I HA 0.509 4.680 4.170 0.002 0.000 0.299 568 I C -0.061 176.300 176.117 0.406 0.000 0.984 568 I CA -0.315 61.169 61.300 0.306 0.000 1.250 568 I CB 1.457 39.632 38.000 0.292 0.000 1.389 568 I HN 0.422 nan 8.210 nan 0.000 0.488 569 I N 5.440 126.133 120.570 0.206 0.000 2.740 569 I HA 0.416 4.587 4.170 0.002 0.000 0.303 569 I C -2.371 173.789 176.117 0.071 0.000 1.044 569 I CA -2.262 59.107 61.300 0.115 0.000 1.064 569 I CB 2.193 40.239 38.000 0.077 0.000 1.249 569 I HN 0.283 nan 8.210 nan 0.000 0.433 570 P HA 0.053 nan 4.420 nan 0.000 0.271 570 P C -0.404 176.916 177.300 0.034 0.000 1.216 570 P CA -0.126 62.987 63.100 0.021 0.000 0.776 570 P CB 0.760 32.456 31.700 -0.007 0.000 0.881 571 V N 0.838 120.775 119.914 0.039 0.000 2.740 571 V HA 0.188 4.309 4.120 0.002 0.000 0.303 571 V C 0.632 176.743 176.094 0.028 0.000 1.054 571 V CA -0.179 62.145 62.300 0.040 0.000 1.106 571 V CB -0.132 31.716 31.823 0.041 0.000 0.957 571 V HN 0.388 nan 8.190 nan 0.000 0.486 572 K N 2.435 122.853 120.400 0.029 0.000 2.179 572 K HA 0.362 4.683 4.320 0.002 0.000 0.238 572 K C 1.325 177.934 176.600 0.016 0.000 1.033 572 K CA -0.568 55.731 56.287 0.021 0.000 0.926 572 K CB 0.322 32.837 32.500 0.025 0.000 1.151 572 K HN 0.758 nan 8.250 nan 0.000 0.492 573 R N -0.729 119.777 120.500 0.011 0.000 2.418 573 R HA -0.330 4.011 4.340 0.002 0.000 0.161 573 R C 1.246 177.551 176.300 0.008 0.000 0.790 573 R CA 2.234 58.338 56.100 0.008 0.000 0.202 573 R CB -1.466 28.839 30.300 0.009 0.000 0.596 573 R HN 0.916 nan 8.270 nan 0.000 0.227 574 G N -1.034 107.773 108.800 0.011 0.000 3.227 574 G HA2 0.311 4.272 3.960 0.002 0.000 0.171 574 G HA3 0.311 4.272 3.960 0.002 0.000 0.171 574 G C -0.418 174.491 174.900 0.015 0.000 1.463 574 G CA 0.147 45.254 45.100 0.011 0.000 1.016 574 G HN 0.363 nan 8.290 nan 0.000 0.594 575 E N -1.301 118.909 120.200 0.017 0.000 2.428 575 E HA 0.476 4.827 4.350 0.002 0.000 0.259 575 E C -1.282 175.333 176.600 0.025 0.000 0.930 575 E CA -0.513 55.900 56.400 0.021 0.000 0.823 575 E CB 1.050 30.762 29.700 0.019 0.000 1.403 575 E HN 0.439 nan 8.360 nan 0.000 0.415 576 E N 1.621 121.839 120.200 0.029 0.000 7.439 576 E HA -0.194 4.157 4.350 0.002 0.000 0.300 576 E C -0.641 175.981 176.600 0.037 0.000 0.813 576 E CA 0.559 56.977 56.400 0.030 0.000 1.419 576 E CB -1.206 28.507 29.700 0.021 0.000 0.921 576 E HN 0.815 nan 8.360 nan 0.000 0.266 577 N N -0.591 118.136 118.700 0.045 0.000 2.857 577 N HA -0.174 4.567 4.740 0.002 0.000 0.242 577 N C 0.049 175.611 175.510 0.088 0.000 0.983 577 N CA 1.956 55.041 53.050 0.059 0.000 0.934 577 N CB -0.958 37.549 38.487 0.034 0.000 1.115 577 N HN 0.534 nan 8.380 nan 0.000 0.593 578 T N 0.495 115.096 114.554 0.079 0.000 3.258 578 T HA 0.088 4.439 4.350 0.002 0.000 0.263 578 T C 0.644 175.397 174.700 0.087 0.000 0.983 578 T CA 0.046 62.194 62.100 0.080 0.000 0.907 578 T CB 0.110 69.012 68.868 0.056 0.000 1.096 578 T HN 0.307 nan 8.240 nan 0.000 0.556 579 D N -0.675 119.795 120.400 0.117 0.000 2.527 579 D HA 0.023 4.664 4.640 0.002 0.000 0.224 579 D C -0.067 176.319 176.300 0.142 0.000 1.217 579 D CA -0.454 53.616 54.000 0.117 0.000 0.819 579 D CB -0.120 40.750 40.800 0.118 0.000 1.061 579 D HN 0.364 nan 8.370 nan 0.000 0.515 580 Y N 1.080 121.404 120.300 0.040 0.000 2.342 580 Y HA 0.537 5.088 4.550 0.002 0.000 0.334 580 Y C -1.165 174.744 175.900 0.014 0.000 1.067 580 Y CA -0.763 57.352 58.100 0.025 0.000 1.128 580 Y CB 1.592 40.061 38.460 0.015 0.000 1.200 580 Y HN -0.192 nan 8.280 nan 0.000 0.464 581 V N 6.073 125.355 119.914 -1.053 0.000 2.752 581 V HA 0.120 4.241 4.120 0.002 0.000 0.302 581 V C -0.726 174.824 176.094 -0.905 0.000 1.133 581 V CA -1.433 60.406 62.300 -0.768 0.000 0.919 581 V CB 1.862 33.488 31.823 -0.329 0.000 1.026 581 V HN 0.805 nan 8.190 nan 0.000 0.429 582 N N 3.655 121.964 118.700 -0.653 0.000 2.454 582 N HA 0.399 5.140 4.740 0.002 0.000 0.285 582 N C -0.322 175.030 175.510 -0.264 0.000 1.233 582 N CA 0.767 53.617 53.050 -0.334 0.000 1.036 582 N CB 0.554 38.974 38.487 -0.112 0.000 1.423 582 N HN 0.977 nan 8.380 nan 0.000 0.495 583 A N 1.605 124.245 122.820 -0.299 0.000 2.608 583 A HA 0.665 4.986 4.320 0.002 0.000 0.292 583 A C -1.236 176.138 177.584 -0.350 0.000 1.066 583 A CA -0.686 51.176 52.037 -0.293 0.000 0.676 583 A CB 0.959 19.764 19.000 -0.324 0.000 1.277 583 A HN 0.475 nan 8.150 nan 0.000 0.413 584 S N -0.092 115.387 115.700 -0.368 0.000 2.543 584 S HA 0.727 5.198 4.470 0.002 0.000 0.271 584 S C -0.928 173.438 174.600 -0.391 0.000 1.148 584 S CA -0.645 57.321 58.200 -0.391 0.000 0.914 584 S CB 0.667 63.726 63.200 -0.235 0.000 1.096 584 S HN 0.666 nan 8.310 nan 0.000 0.471 585 F N 2.060 121.868 119.950 -0.237 0.000 2.518 585 F HA 0.424 4.952 4.527 0.001 0.000 0.359 585 F C 0.523 176.250 175.800 -0.121 0.000 1.118 585 F CA -0.454 57.421 58.000 -0.209 0.000 1.287 585 F CB 0.381 39.205 39.000 -0.294 0.000 1.132 585 F HN 0.383 nan 8.300 nan 0.000 0.587 586 I N 2.929 123.584 120.570 0.141 0.000 2.498 586 I HA 0.227 4.398 4.170 0.002 0.000 0.290 586 I C -0.375 175.775 176.117 0.055 0.000 1.032 586 I CA -0.894 60.493 61.300 0.145 0.000 1.073 586 I CB 1.559 39.727 38.000 0.280 0.000 1.251 586 I HN 0.443 nan 8.210 nan 0.000 0.426 587 D N 3.603 124.023 120.400 0.034 0.000 2.344 587 D HA 0.535 5.176 4.640 0.002 0.000 0.244 587 D C 0.517 176.771 176.300 -0.077 0.000 1.134 587 D CA 0.145 54.111 54.000 -0.057 0.000 0.930 587 D CB 1.811 42.600 40.800 -0.019 0.000 1.175 587 D HN 0.765 nan 8.370 nan 0.000 0.437 588 G N -0.752 107.945 108.800 -0.171 0.000 3.257 588 G HA2 0.223 4.184 3.960 0.002 0.000 0.205 588 G HA3 0.223 4.184 3.960 0.002 0.000 0.205 588 G C -1.356 173.544 174.900 -0.000 0.000 1.234 588 G CA -0.498 44.539 45.100 -0.105 0.000 0.918 588 G HN 0.389 nan 8.290 nan 0.000 0.602 589 Y N 1.142 121.393 120.300 -0.082 0.000 2.585 589 Y HA 0.429 4.980 4.550 0.002 0.000 0.354 589 Y C 1.275 177.130 175.900 -0.074 0.000 1.024 589 Y CA -0.343 57.716 58.100 -0.068 0.000 1.321 589 Y CB -0.057 38.368 38.460 -0.059 0.000 1.151 589 Y HN 0.623 nan 8.280 nan 0.000 0.525 590 R N 2.045 122.239 120.500 -0.510 0.000 3.875 590 R HA -0.213 4.128 4.340 0.002 0.000 0.321 590 R C -0.993 175.136 176.300 -0.284 0.000 1.196 590 R CA 1.105 56.910 56.100 -0.492 0.000 0.868 590 R CB -1.157 28.668 30.300 -0.791 0.000 1.333 590 R HN 0.636 nan 8.270 nan 0.000 0.522 591 Q N 0.366 120.040 119.800 -0.211 0.000 2.294 591 Q HA 0.253 4.594 4.340 0.002 0.000 0.264 591 Q C -1.053 174.848 176.000 -0.165 0.000 0.992 591 Q CA -0.879 54.820 55.803 -0.174 0.000 0.747 591 Q CB 1.992 30.625 28.738 -0.176 0.000 1.262 591 Q HN -0.039 nan 8.270 nan 0.000 0.452 592 K N 2.558 122.875 120.400 -0.139 0.000 2.368 592 K HA 0.048 4.369 4.320 0.002 0.000 0.282 592 K C -0.349 176.160 176.600 -0.152 0.000 1.035 592 K CA 0.451 56.663 56.287 -0.125 0.000 0.973 592 K CB 0.384 32.818 32.500 -0.109 0.000 0.957 592 K HN 0.497 nan 8.250 nan 0.000 0.474 593 D N 2.213 122.529 120.400 -0.139 0.000 2.800 593 D HA -0.187 4.454 4.640 0.002 0.000 0.232 593 D C 0.234 176.444 176.300 -0.150 0.000 1.137 593 D CA 1.162 55.086 54.000 -0.127 0.000 0.718 593 D CB -1.550 39.089 40.800 -0.269 0.000 1.084 593 D HN 0.636 nan 8.370 nan 0.000 0.432 594 S N -1.403 114.108 115.700 -0.315 0.000 2.419 594 S HA -0.129 4.342 4.470 0.002 0.000 0.233 594 S C 0.845 175.176 174.600 -0.447 0.000 1.016 594 S CA 0.804 58.714 58.200 -0.483 0.000 0.974 594 S CB -0.128 62.600 63.200 -0.786 0.000 0.786 594 S HN 0.531 nan 8.310 nan 0.000 0.492 595 Y N -0.528 119.813 120.300 0.068 0.000 2.633 595 Y HA 0.716 5.267 4.550 0.002 0.000 0.339 595 Y C -0.242 175.678 175.900 0.032 0.000 1.045 595 Y CA -1.591 56.548 58.100 0.067 0.000 1.098 595 Y CB 1.224 39.725 38.460 0.070 0.000 1.296 595 Y HN -0.094 nan 8.280 nan 0.000 0.494 596 I N 1.924 122.583 120.570 0.149 0.000 2.495 596 I HA 0.413 4.584 4.170 0.002 0.000 0.277 596 I C -0.633 175.453 176.117 -0.051 0.000 1.045 596 I CA -0.701 60.543 61.300 -0.093 0.000 1.135 596 I CB 1.006 38.884 38.000 -0.204 0.000 1.241 596 I HN 0.760 nan 8.210 nan 0.000 0.469 597 A N 4.813 127.601 122.820 -0.054 0.000 2.438 597 A HA 0.542 4.863 4.320 0.002 0.000 0.280 597 A C 0.071 177.602 177.584 -0.087 0.000 1.160 597 A CA 0.258 52.271 52.037 -0.039 0.000 0.821 597 A CB 0.434 19.420 19.000 -0.024 0.000 1.101 597 A HN 0.578 nan 8.150 nan 0.000 0.515 598 S N 1.286 116.963 115.700 -0.037 0.000 2.667 598 S HA 0.603 5.074 4.470 0.002 0.000 0.292 598 S C -0.420 174.175 174.600 -0.007 0.000 1.126 598 S CA -0.656 57.518 58.200 -0.044 0.000 0.881 598 S CB 1.208 64.403 63.200 -0.009 0.000 1.132 598 S HN 0.877 nan 8.310 nan 0.000 0.492 599 Q N 0.977 120.737 119.800 -0.068 0.000 2.205 599 Q HA 0.685 5.026 4.340 0.002 0.000 0.249 599 Q C 0.379 176.268 176.000 -0.186 0.000 0.948 599 Q CA -0.992 54.762 55.803 -0.082 0.000 0.895 599 Q CB 0.563 29.239 28.738 -0.103 0.000 1.249 599 Q HN 0.645 nan 8.270 nan 0.000 0.458 600 G N 2.143 110.860 108.800 -0.138 0.000 2.406 600 G HA2 0.314 4.275 3.960 0.002 0.000 0.251 600 G HA3 0.314 4.275 3.960 0.002 0.000 0.251 600 G C -2.100 172.536 174.900 -0.440 0.000 1.271 600 G CA -0.968 43.929 45.100 -0.339 0.000 0.859 600 G HN 0.574 nan 8.290 nan 0.000 0.540 601 P HA 0.041 nan 4.420 nan 0.000 0.281 601 P C 0.434 177.561 177.300 -0.289 0.000 1.274 601 P CA 0.021 62.800 63.100 -0.535 0.000 0.794 601 P CB 1.040 32.270 31.700 -0.783 0.000 1.201 602 L N -2.460 118.624 121.223 -0.232 0.000 3.227 602 L HA 0.182 4.523 4.340 0.002 0.000 0.287 602 L C 0.817 177.514 176.870 -0.289 0.000 1.161 602 L CA -0.123 54.600 54.840 -0.195 0.000 1.048 602 L CB 0.198 42.188 42.059 -0.114 0.000 1.541 602 L HN 0.152 nan 8.230 nan 0.000 0.590 603 L N 0.123 121.195 121.223 -0.251 0.000 4.892 603 L HA -0.291 4.050 4.340 0.002 0.000 0.403 603 L C 0.234 176.987 176.870 -0.195 0.000 0.913 603 L CA 1.705 56.391 54.840 -0.257 0.000 1.653 603 L CB -1.984 39.899 42.059 -0.293 0.000 1.780 603 L HN 0.532 nan 8.230 nan 0.000 0.597 604 H N -2.077 116.981 119.070 -0.019 0.000 2.662 604 H HA 0.443 5.000 4.556 0.002 0.000 0.268 604 H C 1.253 176.578 175.328 -0.005 0.000 1.152 604 H CA 0.770 56.817 56.048 -0.002 0.000 1.072 604 H CB 0.642 30.402 29.762 -0.004 0.000 1.660 604 H HN 0.481 nan 8.280 nan 0.000 0.584 605 T N -2.021 112.554 114.554 0.035 0.000 3.664 605 T HA -0.071 4.280 4.350 0.002 0.000 0.301 605 T C 1.492 176.161 174.700 -0.052 0.000 0.877 605 T CA -0.018 62.081 62.100 -0.001 0.000 0.864 605 T CB -0.414 68.443 68.868 -0.018 0.000 1.209 605 T HN 0.202 nan 8.240 nan 0.000 0.764 606 I N 1.486 121.991 120.570 -0.108 0.000 2.493 606 I HA 0.089 4.260 4.170 0.002 0.000 0.254 606 I C 1.747 177.848 176.117 -0.026 0.000 1.160 606 I CA 1.996 63.209 61.300 -0.144 0.000 1.445 606 I CB -0.852 36.995 38.000 -0.254 0.000 1.086 606 I HN 0.549 nan 8.210 nan 0.000 0.433 607 E N 1.050 121.250 120.200 0.001 0.000 2.204 607 E HA -0.218 4.133 4.350 0.002 0.000 0.194 607 E C 1.424 178.094 176.600 0.116 0.000 0.989 607 E CA 1.253 57.720 56.400 0.111 0.000 0.824 607 E CB 0.039 29.814 29.700 0.126 0.000 0.756 607 E HN 0.523 nan 8.360 nan 0.000 0.477 608 D N -0.110 120.328 120.400 0.064 0.000 2.277 608 D HA -0.104 4.537 4.640 0.002 0.000 0.208 608 D C 1.447 177.755 176.300 0.014 0.000 0.962 608 D CA 0.374 54.397 54.000 0.038 0.000 0.865 608 D CB -0.134 40.673 40.800 0.012 0.000 0.939 608 D HN 0.240 nan 8.370 nan 0.000 0.510 609 F N -0.218 119.614 119.950 -0.196 0.000 2.163 609 F HA -0.038 4.490 4.527 0.001 0.000 0.297 609 F C 1.793 177.360 175.800 -0.388 0.000 1.094 609 F CA 1.012 58.782 58.000 -0.382 0.000 1.290 609 F CB -0.290 38.354 39.000 -0.593 0.000 1.017 609 F HN -0.114 nan 8.300 nan 0.000 0.483 610 W N 0.666 121.890 121.300 -0.127 0.000 2.443 610 W HA 0.022 4.682 4.660 0.001 0.000 0.296 610 W C 2.579 179.080 176.519 -0.029 0.000 1.202 610 W CA 0.715 57.989 57.345 -0.118 0.000 1.312 610 W CB -0.307 29.177 29.460 0.041 0.000 1.120 610 W HN -0.258 nan 8.180 nan 0.000 0.536 611 R N 0.028 120.651 120.500 0.205 0.000 2.105 611 R HA -0.201 4.140 4.340 0.002 0.000 0.239 611 R C 2.150 178.521 176.300 0.119 0.000 1.135 611 R CA 1.759 57.952 56.100 0.154 0.000 0.967 611 R CB -0.817 29.537 30.300 0.089 0.000 0.861 611 R HN 0.315 nan 8.270 nan 0.000 0.442 612 M N 0.861 120.480 119.600 0.031 0.000 2.065 612 M HA -0.206 4.275 4.480 0.002 0.000 0.259 612 M C 2.128 178.474 176.300 0.077 0.000 1.071 612 M CA 1.856 57.187 55.300 0.051 0.000 1.109 612 M CB -0.156 32.380 32.600 -0.105 0.000 1.313 612 M HN 0.070 nan 8.290 nan 0.000 0.408 613 I N -0.477 120.028 120.570 -0.108 0.000 2.151 613 I HA -0.366 3.805 4.170 0.002 0.000 0.243 613 I C 2.444 178.622 176.117 0.102 0.000 1.080 613 I CA 1.769 63.021 61.300 -0.081 0.000 1.339 613 I CB -0.769 37.080 38.000 -0.252 0.000 1.039 613 I HN 0.681 nan 8.210 nan 0.000 0.409 614 W N 2.102 123.418 121.300 0.026 0.000 2.379 614 W HA -0.231 4.430 4.660 0.001 0.000 0.307 614 W C 2.427 178.899 176.519 -0.079 0.000 1.200 614 W CA 1.901 59.254 57.345 0.012 0.000 1.297 614 W CB -0.237 29.242 29.460 0.032 0.000 1.140 614 W HN 0.158 nan 8.180 nan 0.000 0.507 615 E N -0.413 119.829 120.200 0.070 0.000 2.160 615 E HA -0.249 4.102 4.350 0.002 0.000 0.195 615 E C 1.266 177.527 176.600 -0.565 0.000 0.991 615 E CA 1.816 58.052 56.400 -0.273 0.000 0.810 615 E CB -0.894 28.556 29.700 -0.416 0.000 0.742 615 E HN 0.295 nan 8.360 nan 0.000 0.466 616 W N 0.757 122.031 121.300 -0.043 0.000 3.067 616 W HA 0.339 5.000 4.660 0.001 0.000 0.417 616 W C -0.242 176.180 176.519 -0.162 0.000 1.029 616 W CA -0.529 56.790 57.345 -0.044 0.000 1.992 616 W CB 0.401 29.923 29.460 0.103 0.000 1.122 616 W HN -0.177 nan 8.180 nan 0.000 0.681 617 K N 0.559 120.849 120.400 -0.184 0.000 3.156 617 K HA -0.243 4.078 4.320 0.002 0.000 0.266 617 K C 0.258 176.721 176.600 -0.228 0.000 0.966 617 K CA 0.614 56.660 56.287 -0.402 0.000 0.719 617 K CB -1.577 30.483 32.500 -0.733 0.000 1.333 617 K HN 0.088 nan 8.250 nan 0.000 0.468 618 S N -0.399 115.276 115.700 -0.043 0.000 2.513 618 S HA 0.269 4.740 4.470 0.002 0.000 0.276 618 S C 0.912 175.559 174.600 0.079 0.000 1.254 618 S CA -0.798 57.439 58.200 0.062 0.000 1.053 618 S CB 0.768 63.996 63.200 0.047 0.000 0.958 618 S HN 0.400 nan 8.310 nan 0.000 0.491 619 C N 3.470 122.854 119.300 0.140 0.000 3.183 619 C HA 0.457 4.918 4.460 0.002 0.000 0.285 619 C C 0.474 175.547 174.990 0.138 0.000 1.313 619 C CA -0.549 58.551 59.018 0.136 0.000 1.711 619 C CB -1.307 26.524 27.740 0.152 0.000 2.135 619 C HN 0.726 nan 8.230 nan 0.000 0.651 620 S N 0.923 116.718 115.700 0.157 0.000 2.594 620 S HA 0.686 5.157 4.470 0.002 0.000 0.296 620 S C -0.799 173.899 174.600 0.163 0.000 1.124 620 S CA -0.115 58.210 58.200 0.209 0.000 1.011 620 S CB 1.192 64.584 63.200 0.320 0.000 1.016 620 S HN 0.278 nan 8.310 nan 0.000 0.485 621 I N 2.944 123.601 120.570 0.145 0.000 2.439 621 I HA 0.393 4.564 4.170 0.002 0.000 0.285 621 I C -0.963 175.238 176.117 0.140 0.000 1.021 621 I CA -0.850 60.518 61.300 0.114 0.000 1.091 621 I CB 1.818 39.883 38.000 0.109 0.000 1.242 621 I HN 0.256 nan 8.210 nan 0.000 0.439 622 V N 7.051 126.982 119.914 0.028 0.000 2.347 622 V HA 0.377 4.498 4.120 0.002 0.000 0.280 622 V C -0.032 175.877 176.094 -0.310 0.000 1.021 622 V CA -0.443 61.758 62.300 -0.165 0.000 0.847 622 V CB 1.526 32.981 31.823 -0.614 0.000 0.990 622 V HN 0.717 nan 8.190 nan 0.000 0.444 623 M N 6.167 125.605 119.600 -0.270 0.000 2.101 623 M HA 0.505 4.986 4.480 0.002 0.000 0.340 623 M C -0.574 175.590 176.300 -0.226 0.000 1.057 623 M CA -0.396 54.614 55.300 -0.484 0.000 0.984 623 M CB 0.950 33.301 32.600 -0.415 0.000 1.560 623 M HN 0.563 nan 8.290 nan 0.000 0.435 624 L N 4.636 125.682 121.223 -0.294 0.000 2.978 624 L HA 0.359 4.700 4.340 0.002 0.000 0.239 624 L C 0.204 177.024 176.870 -0.083 0.000 1.293 624 L CA -0.076 54.720 54.840 -0.075 0.000 1.085 624 L CB -0.114 41.832 42.059 -0.187 0.000 1.432 624 L HN 0.784 nan 8.230 nan 0.000 0.512 625 T N -1.564 112.996 114.554 0.011 0.000 2.711 625 T HA 0.389 4.739 4.350 0.002 0.000 0.302 625 T C -1.516 173.346 174.700 0.270 0.000 1.373 625 T CA -0.574 61.554 62.100 0.046 0.000 1.000 625 T CB 1.812 70.657 68.868 -0.037 0.000 1.483 625 T HN -0.069 nan 8.240 nan 0.000 0.499 626 E N 1.495 121.823 120.200 0.213 0.000 2.207 626 E HA 0.402 4.753 4.350 0.002 0.000 0.270 626 E C 1.090 177.810 176.600 0.200 0.000 0.927 626 E CA -0.575 55.995 56.400 0.284 0.000 0.799 626 E CB 1.738 31.528 29.700 0.151 0.000 1.172 626 E HN 0.600 nan 8.360 nan 0.000 0.404 627 L N 0.327 121.691 121.223 0.234 0.000 2.263 627 L HA -0.159 4.181 4.340 0.002 0.000 0.216 627 L C 0.773 177.684 176.870 0.068 0.000 1.111 627 L CA 1.369 56.292 54.840 0.138 0.000 0.773 627 L CB -0.219 41.908 42.059 0.114 0.000 0.906 627 L HN 0.394 nan 8.230 nan 0.000 0.439 628 E N -0.370 119.871 120.200 0.067 0.000 2.278 628 E HA 0.426 4.776 4.350 0.002 0.000 0.272 628 E C -1.189 175.427 176.600 0.026 0.000 0.890 628 E CA -0.298 56.122 56.400 0.034 0.000 0.770 628 E CB 1.368 31.081 29.700 0.022 0.000 1.212 628 E HN -0.118 nan 8.360 nan 0.000 0.415 629 E N 3.085 123.294 120.200 0.015 0.000 2.406 629 E HA 0.247 4.598 4.350 0.002 0.000 0.297 629 E C -1.148 175.454 176.600 0.004 0.000 0.917 629 E CA -0.571 55.836 56.400 0.010 0.000 0.795 629 E CB 0.694 30.398 29.700 0.008 0.000 1.285 629 E HN 0.603 nan 8.360 nan 0.000 0.400 630 R N 1.492 121.993 120.500 0.002 0.000 2.603 630 R HA 0.892 5.233 4.340 0.002 0.000 0.225 630 R C 0.627 176.925 176.300 -0.003 0.000 1.300 630 R CA -0.106 55.993 56.100 -0.001 0.000 1.075 630 R CB 0.486 30.785 30.300 -0.001 0.000 1.663 630 R HN 0.641 nan 8.270 nan 0.000 0.546 631 G N -1.177 107.620 108.800 -0.004 0.000 3.532 631 G HA2 -0.133 3.828 3.960 0.002 0.000 0.196 631 G HA3 -0.133 3.828 3.960 0.002 0.000 0.196 631 G C -0.572 174.324 174.900 -0.007 0.000 2.074 631 G CA 0.112 45.209 45.100 -0.005 0.000 1.323 631 G HN 0.686 nan 8.290 nan 0.000 0.439 632 Q N 0.248 120.041 119.800 -0.011 0.000 2.479 632 Q HA 0.399 4.740 4.340 0.002 0.000 0.276 632 Q C 0.018 176.006 176.000 -0.020 0.000 0.989 632 Q CA 0.205 55.999 55.803 -0.014 0.000 0.864 632 Q CB 1.503 30.233 28.738 -0.014 0.000 1.444 632 Q HN 0.677 nan 8.270 nan 0.000 0.388 633 E N 2.133 122.318 120.200 -0.025 0.000 2.079 633 E HA -0.377 3.974 4.350 0.002 0.000 0.212 633 E C 0.414 176.997 176.600 -0.029 0.000 1.475 633 E CA 1.341 57.720 56.400 -0.035 0.000 0.693 633 E CB -0.570 29.093 29.700 -0.062 0.000 1.094 633 E HN 0.663 nan 8.360 nan 0.000 0.336 634 K N -1.249 119.142 120.400 -0.015 0.000 3.281 634 K HA -0.312 4.009 4.320 0.002 0.000 0.192 634 K C 0.579 177.178 176.600 -0.002 0.000 0.927 634 K CA 2.273 58.556 56.287 -0.007 0.000 0.689 634 K CB -0.509 32.001 32.500 0.017 0.000 1.680 634 K HN 0.709 nan 8.250 nan 0.000 0.547 635 C N -6.180 113.116 119.300 -0.008 0.000 3.129 635 C HA 0.582 5.043 4.460 0.002 0.000 0.341 635 C C 0.521 175.481 174.990 -0.050 0.000 3.256 635 C CA -0.472 58.538 59.018 -0.012 0.000 1.162 635 C CB -0.389 27.418 27.740 0.112 0.000 3.568 635 C HN 0.499 nan 8.230 nan 0.000 0.390 636 A N 0.333 123.162 122.820 0.015 0.000 2.569 636 A HA 0.282 4.603 4.320 0.002 0.000 0.525 636 A C 0.379 177.692 177.584 -0.451 0.000 1.217 636 A CA 2.113 54.104 52.037 -0.076 0.000 1.719 636 A CB -0.592 18.430 19.000 0.037 0.000 1.235 636 A HN 1.406 nan 8.150 nan 0.000 0.648 637 Q N -3.335 115.746 119.800 -1.197 0.000 2.333 637 Q HA -0.134 4.207 4.340 0.002 0.000 0.280 637 Q C -0.180 175.434 176.000 -0.644 0.000 1.182 637 Q CA 1.123 55.956 55.803 -1.617 0.000 0.754 637 Q CB -2.060 26.198 28.738 -0.799 0.000 1.129 637 Q HN 1.013 nan 8.270 nan 0.000 0.430 638 Y N -2.212 117.991 120.300 -0.161 0.000 2.457 638 Y HA 0.419 4.970 4.550 0.002 0.000 0.263 638 Y C 0.563 176.949 175.900 0.810 0.000 1.164 638 Y CA -0.559 57.729 58.100 0.313 0.000 1.274 638 Y CB 0.028 38.631 38.460 0.238 0.000 1.097 638 Y HN 0.232 nan 8.280 nan 0.000 0.523 639 W N 0.662 122.192 121.300 0.383 0.000 2.719 639 W HA 0.817 5.478 4.660 0.001 0.000 0.352 639 W C -3.269 173.355 176.519 0.175 0.000 1.085 639 W CA -3.406 54.143 57.345 0.340 0.000 1.187 639 W CB 0.480 30.055 29.460 0.193 0.000 1.417 639 W HN -0.369 nan 8.180 nan 0.000 0.557 640 P HA 0.178 nan 4.420 nan 0.000 0.279 640 P C 0.019 177.362 177.300 0.072 0.000 1.239 640 P CA -0.233 62.895 63.100 0.047 0.000 0.789 640 P CB 1.524 33.263 31.700 0.066 0.000 0.933 641 S N 1.405 117.094 115.700 -0.018 0.000 2.618 641 S HA 0.111 4.582 4.470 0.002 0.000 0.242 641 S C -0.582 174.039 174.600 0.036 0.000 0.972 641 S CA 0.048 58.263 58.200 0.024 0.000 1.004 641 S CB -1.148 62.034 63.200 -0.030 0.000 0.778 641 S HN 0.528 nan 8.310 nan 0.000 0.459 642 D N -0.280 120.147 120.400 0.045 0.000 3.992 642 D HA -0.079 4.562 4.640 0.002 0.000 0.250 642 D C 0.453 176.753 176.300 0.001 0.000 1.040 642 D CA 1.000 55.019 54.000 0.031 0.000 1.125 642 D CB -1.163 39.659 40.800 0.036 0.000 0.900 642 D HN 0.519 nan 8.370 nan 0.000 0.410 643 G N 0.472 109.263 108.800 -0.014 0.000 3.083 643 G HA2 0.373 4.334 3.960 0.002 0.000 0.210 643 G HA3 0.373 4.334 3.960 0.002 0.000 0.210 643 G C 0.108 174.977 174.900 -0.051 0.000 1.571 643 G CA 0.416 45.495 45.100 -0.034 0.000 0.727 643 G HN 1.020 nan 8.290 nan 0.000 0.988 644 L N 1.281 122.462 121.223 -0.070 0.000 1.412 644 L HA -0.061 4.280 4.340 0.002 0.000 0.687 644 L C -0.764 176.006 176.870 -0.166 0.000 1.227 644 L CA -0.186 54.594 54.840 -0.100 0.000 1.414 644 L CB -1.726 40.284 42.059 -0.083 0.000 2.270 644 L HN 0.125 nan 8.230 nan 0.000 1.012 645 V N 2.717 122.495 119.914 -0.226 0.000 2.614 645 V HA 0.520 4.641 4.120 0.002 0.000 0.291 645 V C 1.127 176.863 176.094 -0.596 0.000 1.049 645 V CA 0.095 62.156 62.300 -0.399 0.000 1.038 645 V CB 1.667 33.227 31.823 -0.438 0.000 0.980 645 V HN 0.735 nan 8.190 nan 0.000 0.481 646 S N 3.957 119.305 115.700 -0.586 0.000 2.473 646 S HA 0.671 5.142 4.470 0.002 0.000 0.307 646 S C -1.142 173.148 174.600 -0.517 0.000 1.094 646 S CA -0.425 57.483 58.200 -0.486 0.000 1.070 646 S CB 1.021 64.071 63.200 -0.250 0.000 1.019 646 S HN 0.557 nan 8.310 nan 0.000 0.480 647 Y N 1.978 122.233 120.300 -0.074 0.000 2.837 647 Y HA 0.531 5.082 4.550 0.001 0.000 0.356 647 Y C 1.146 177.033 175.900 -0.023 0.000 1.035 647 Y CA -0.137 57.954 58.100 -0.014 0.000 1.165 647 Y CB 0.486 38.977 38.460 0.052 0.000 1.147 647 Y HN 1.044 nan 8.280 nan 0.000 0.628 648 G N 1.370 110.215 108.800 0.076 0.000 2.595 648 G HA2 -0.393 3.568 3.960 0.002 0.000 0.297 648 G HA3 -0.393 3.568 3.960 0.002 0.000 0.297 648 G C 0.776 175.657 174.900 -0.032 0.000 1.181 648 G CA 0.776 45.893 45.100 0.028 0.000 0.963 648 G HN 0.429 nan 8.290 nan 0.000 0.541 649 D N 0.791 121.159 120.400 -0.053 0.000 2.349 649 D HA 0.321 4.962 4.640 0.002 0.000 0.215 649 D C 0.669 176.848 176.300 -0.202 0.000 1.016 649 D CA 0.348 54.272 54.000 -0.127 0.000 0.870 649 D CB 0.144 40.855 40.800 -0.147 0.000 0.917 649 D HN 0.303 nan 8.370 nan 0.000 0.524 650 I N -0.065 120.415 120.570 -0.150 0.000 2.404 650 I HA 0.207 4.378 4.170 0.002 0.000 0.293 650 I C -0.010 175.982 176.117 -0.209 0.000 0.992 650 I CA -0.178 60.997 61.300 -0.208 0.000 1.149 650 I CB 2.294 40.222 38.000 -0.120 0.000 1.315 650 I HN -0.383 nan 8.210 nan 0.000 0.446 651 T N 5.494 119.898 114.554 -0.249 0.000 2.809 651 T HA 0.602 4.953 4.350 0.002 0.000 0.284 651 T C -0.379 174.166 174.700 -0.258 0.000 0.992 651 T CA -0.464 61.482 62.100 -0.257 0.000 0.957 651 T CB 1.208 69.960 68.868 -0.192 0.000 0.942 651 T HN 0.179 nan 8.240 nan 0.000 0.439 652 V N 3.638 123.367 119.914 -0.309 0.000 2.713 652 V HA 0.791 4.912 4.120 0.002 0.000 0.307 652 V C 0.105 176.130 176.094 -0.115 0.000 1.052 652 V CA -0.786 61.365 62.300 -0.248 0.000 0.967 652 V CB 1.702 33.333 31.823 -0.321 0.000 1.019 652 V HN 1.010 nan 8.190 nan 0.000 0.459 653 E N 2.522 122.702 120.200 -0.035 0.000 2.447 653 E HA 0.551 4.901 4.350 0.002 0.000 0.279 653 E C -0.602 176.025 176.600 0.044 0.000 1.053 653 E CA -1.158 55.240 56.400 -0.002 0.000 0.840 653 E CB 1.507 31.194 29.700 -0.021 0.000 1.409 653 E HN 0.542 nan 8.360 nan 0.000 0.461 654 L N -0.331 120.916 121.223 0.040 0.000 2.427 654 L HA 0.025 4.366 4.340 0.002 0.000 0.292 654 L C 0.389 177.291 176.870 0.052 0.000 1.323 654 L CA 0.376 55.247 54.840 0.052 0.000 0.819 654 L CB -0.324 41.756 42.059 0.035 0.000 1.051 654 L HN 1.030 nan 8.230 nan 0.000 0.608 655 K N -2.509 117.921 120.400 0.050 0.000 3.143 655 K HA -0.127 4.194 4.320 0.002 0.000 0.344 655 K C 0.552 177.179 176.600 0.046 0.000 0.677 655 K CA 1.090 57.403 56.287 0.044 0.000 1.502 655 K CB -1.140 31.384 32.500 0.040 0.000 1.096 655 K HN 0.811 nan 8.250 nan 0.000 0.511 656 K N 2.743 123.177 120.400 0.056 0.000 3.156 656 K HA -0.023 4.298 4.320 0.002 0.000 0.276 656 K C -0.923 175.704 176.600 0.045 0.000 0.852 656 K CA 1.037 57.352 56.287 0.047 0.000 1.083 656 K CB -0.341 32.194 32.500 0.057 0.000 1.018 656 K HN 0.326 nan 8.250 nan 0.000 0.444 657 E N 1.594 121.821 120.200 0.044 0.000 2.580 657 E HA 0.221 4.572 4.350 0.002 0.000 0.248 657 E C -1.168 175.451 176.600 0.033 0.000 1.018 657 E CA -0.292 56.135 56.400 0.044 0.000 0.775 657 E CB 1.086 30.820 29.700 0.058 0.000 1.378 657 E HN 0.312 nan 8.360 nan 0.000 0.401 658 E N 1.898 122.113 120.200 0.026 0.000 2.224 658 E HA 0.264 4.615 4.350 0.002 0.000 0.265 658 E C -0.961 175.633 176.600 -0.010 0.000 0.878 658 E CA -0.623 55.783 56.400 0.011 0.000 0.759 658 E CB 2.315 32.024 29.700 0.015 0.000 1.164 658 E HN 0.213 nan 8.360 nan 0.000 0.414 659 E N 2.081 122.268 120.200 -0.023 0.000 2.081 659 E HA 0.200 4.551 4.350 0.002 0.000 0.281 659 E C -0.715 175.818 176.600 -0.112 0.000 0.986 659 E CA -0.302 56.069 56.400 -0.049 0.000 0.796 659 E CB 0.551 30.242 29.700 -0.015 0.000 1.085 659 E HN 0.468 nan 8.360 nan 0.000 0.398 660 C N 2.621 121.764 119.300 -0.261 0.000 2.757 660 C HA 0.041 4.502 4.460 0.002 0.000 0.303 660 C C 1.987 176.856 174.990 -0.202 0.000 1.745 660 C CA -0.281 58.535 59.018 -0.338 0.000 2.052 660 C CB 0.140 27.369 27.740 -0.853 0.000 1.970 660 C HN 0.884 nan 8.230 nan 0.000 0.586 661 E N 1.006 121.125 120.200 -0.135 0.000 1.997 661 E HA -0.160 4.191 4.350 0.002 0.000 0.201 661 E C 1.247 177.872 176.600 0.043 0.000 1.011 661 E CA 1.743 58.142 56.400 -0.002 0.000 0.847 661 E CB -0.452 29.292 29.700 0.074 0.000 0.787 661 E HN 0.498 nan 8.360 nan 0.000 0.472 662 S N -0.418 115.380 115.700 0.164 0.000 2.582 662 S HA 0.199 4.670 4.470 0.002 0.000 0.234 662 S C -1.052 173.707 174.600 0.265 0.000 0.961 662 S CA -0.455 57.857 58.200 0.186 0.000 0.953 662 S CB -0.312 63.059 63.200 0.285 0.000 0.800 662 S HN 0.407 nan 8.310 nan 0.000 0.471 663 Y N -2.369 117.995 120.300 0.106 0.000 2.604 663 Y HA 0.664 5.215 4.550 0.002 0.000 0.331 663 Y C -0.912 175.024 175.900 0.061 0.000 1.158 663 Y CA -1.197 56.904 58.100 0.001 0.000 1.056 663 Y CB 0.707 39.287 38.460 0.200 0.000 1.330 663 Y HN -0.168 nan 8.280 nan 0.000 0.457 664 T N 2.399 116.987 114.554 0.056 0.000 2.794 664 T HA 0.648 4.999 4.350 0.002 0.000 0.280 664 T C -1.238 173.562 174.700 0.166 0.000 0.987 664 T CA -0.498 61.663 62.100 0.103 0.000 0.993 664 T CB 0.586 69.597 68.868 0.238 0.000 0.939 664 T HN 0.679 nan 8.240 nan 0.000 0.449 665 V N 6.852 126.837 119.914 0.117 0.000 2.465 665 V HA 0.543 4.664 4.120 0.002 0.000 0.279 665 V C 0.386 176.481 176.094 0.001 0.000 1.045 665 V CA -0.642 61.724 62.300 0.110 0.000 0.938 665 V CB 1.105 33.014 31.823 0.143 0.000 0.986 665 V HN 0.770 nan 8.190 nan 0.000 0.467 666 R N 2.714 123.163 120.500 -0.084 0.000 2.435 666 R HA 0.359 4.700 4.340 0.002 0.000 0.308 666 R C -1.279 174.990 176.300 -0.052 0.000 0.975 666 R CA -0.623 55.443 56.100 -0.058 0.000 0.867 666 R CB 1.574 31.816 30.300 -0.097 0.000 1.171 666 R HN 0.685 nan 8.270 nan 0.000 0.470 667 D N 5.160 125.556 120.400 -0.007 0.000 2.339 667 D HA 0.204 4.845 4.640 0.002 0.000 0.241 667 D C 0.003 176.337 176.300 0.057 0.000 1.183 667 D CA 0.119 54.127 54.000 0.014 0.000 0.859 667 D CB 1.293 42.105 40.800 0.021 0.000 1.067 667 D HN 0.251 nan 8.370 nan 0.000 0.484 668 L N 1.631 122.904 121.223 0.084 0.000 2.322 668 L HA 0.484 4.825 4.340 0.002 0.000 0.269 668 L C -0.085 176.834 176.870 0.082 0.000 1.012 668 L CA -0.950 53.953 54.840 0.106 0.000 0.815 668 L CB 2.084 44.249 42.059 0.178 0.000 1.295 668 L HN 0.112 nan 8.230 nan 0.000 0.438 669 L N 2.999 124.255 121.223 0.054 0.000 2.337 669 L HA 0.448 4.789 4.340 0.002 0.000 0.269 669 L C -0.784 176.101 176.870 0.025 0.000 1.018 669 L CA -0.406 54.463 54.840 0.048 0.000 0.876 669 L CB 1.512 43.591 42.059 0.034 0.000 1.236 669 L HN 0.326 nan 8.230 nan 0.000 0.436 670 V N 3.717 123.676 119.914 0.074 0.000 2.546 670 V HA 0.531 4.652 4.120 0.002 0.000 0.284 670 V C 0.370 176.556 176.094 0.155 0.000 1.050 670 V CA -0.113 62.231 62.300 0.072 0.000 0.981 670 V CB 1.683 33.630 31.823 0.207 0.000 0.990 670 V HN 0.792 nan 8.190 nan 0.000 0.474 671 T N 3.986 118.526 114.554 -0.024 0.000 2.933 671 T HA 0.344 4.694 4.350 0.002 0.000 0.305 671 T C -0.240 174.216 174.700 -0.406 0.000 1.092 671 T CA -0.590 61.446 62.100 -0.107 0.000 1.008 671 T CB 1.831 70.653 68.868 -0.077 0.000 1.102 671 T HN 0.663 nan 8.240 nan 0.000 0.469 672 N N 0.395 118.723 118.700 -0.620 0.000 2.514 672 N HA 0.426 5.167 4.740 0.002 0.000 0.299 672 N C -0.707 174.596 175.510 -0.345 0.000 1.292 672 N CA -0.287 52.330 53.050 -0.721 0.000 0.963 672 N CB 1.348 39.220 38.487 -1.024 0.000 1.124 672 N HN 0.493 nan 8.380 nan 0.000 0.580 673 T N 1.457 115.844 114.554 -0.280 0.000 3.418 673 T HA 0.362 4.713 4.350 0.002 0.000 0.315 673 T C -0.339 174.287 174.700 -0.124 0.000 1.447 673 T CA -0.245 61.756 62.100 -0.164 0.000 1.641 673 T CB -0.024 68.761 68.868 -0.140 0.000 0.904 673 T HN 0.393 nan 8.240 nan 0.000 0.640 674 R N 2.597 123.036 120.500 -0.102 0.000 2.161 674 R HA -0.043 4.298 4.340 0.002 0.000 0.146 674 R C -0.433 175.841 176.300 -0.042 0.000 0.892 674 R CA -0.158 55.909 56.100 -0.056 0.000 0.687 674 R CB -0.330 29.940 30.300 -0.051 0.000 1.268 674 R HN 0.887 nan 8.270 nan 0.000 0.415 675 E N 0.749 120.919 120.200 -0.049 0.000 3.513 675 E HA -0.158 4.193 4.350 0.002 0.000 0.295 675 E C -0.708 175.923 176.600 0.052 0.000 0.838 675 E CA 0.886 57.272 56.400 -0.024 0.000 0.995 675 E CB 0.073 29.762 29.700 -0.018 0.000 0.968 675 E HN 0.283 nan 8.360 nan 0.000 0.532 676 N N 2.065 120.822 118.700 0.094 0.000 3.429 676 N HA 0.065 4.806 4.740 0.002 0.000 0.221 676 N C -1.528 174.165 175.510 0.304 0.000 1.195 676 N CA -0.573 52.609 53.050 0.220 0.000 0.938 676 N CB 0.942 39.640 38.487 0.353 0.000 1.609 676 N HN 0.393 nan 8.380 nan 0.000 0.704 677 K N 0.505 121.014 120.400 0.182 0.000 2.286 677 K HA 0.310 4.631 4.320 0.002 0.000 0.256 677 K C -0.187 176.557 176.600 0.239 0.000 0.999 677 K CA -0.051 56.337 56.287 0.168 0.000 0.908 677 K CB 0.755 33.311 32.500 0.093 0.000 0.981 677 K HN 0.308 nan 8.250 nan 0.000 0.500 678 S N 0.490 116.323 115.700 0.221 0.000 2.538 678 S HA 0.163 4.634 4.470 0.002 0.000 0.288 678 S C -0.836 173.823 174.600 0.098 0.000 1.108 678 S CA -1.046 57.258 58.200 0.172 0.000 0.971 678 S CB 0.796 64.179 63.200 0.305 0.000 1.041 678 S HN 0.639 nan 8.310 nan 0.000 0.483 679 R N 3.309 123.834 120.500 0.042 0.000 2.902 679 R HA -0.207 4.134 4.340 0.002 0.000 0.154 679 R C 0.095 176.438 176.300 0.072 0.000 0.422 679 R CA 0.570 56.700 56.100 0.049 0.000 0.570 679 R CB -1.352 28.970 30.300 0.038 0.000 1.534 679 R HN 0.777 nan 8.270 nan 0.000 0.500 680 Q N 2.625 122.465 119.800 0.067 0.000 3.239 680 Q HA -0.156 4.185 4.340 0.002 0.000 0.348 680 Q C -0.261 175.780 176.000 0.068 0.000 1.125 680 Q CA 0.458 56.300 55.803 0.065 0.000 1.204 680 Q CB -0.226 28.543 28.738 0.052 0.000 1.168 680 Q HN 0.631 nan 8.270 nan 0.000 0.411 681 I N 3.654 124.283 120.570 0.098 0.000 2.680 681 I HA -0.064 4.107 4.170 0.002 0.000 0.286 681 I C 0.787 176.941 176.117 0.060 0.000 1.144 681 I CA 0.379 61.748 61.300 0.115 0.000 1.370 681 I CB 0.104 38.234 38.000 0.217 0.000 1.420 681 I HN 0.446 nan 8.210 nan 0.000 0.540 682 R N 6.729 127.206 120.500 -0.039 0.000 2.254 682 R HA 0.209 4.550 4.340 0.002 0.000 0.318 682 R C -0.375 175.688 176.300 -0.395 0.000 1.031 682 R CA -0.396 55.563 56.100 -0.236 0.000 0.905 682 R CB 0.829 30.929 30.300 -0.332 0.000 1.050 682 R HN 0.567 nan 8.270 nan 0.000 0.456 683 Q N 4.840 124.436 119.800 -0.339 0.000 2.307 683 Q HA 0.220 4.561 4.340 0.002 0.000 0.262 683 Q C -1.474 174.306 176.000 -0.367 0.000 0.961 683 Q CA -0.611 55.043 55.803 -0.249 0.000 0.882 683 Q CB 0.856 29.551 28.738 -0.071 0.000 1.264 683 Q HN 0.533 nan 8.270 nan 0.000 0.446 684 F N 3.088 123.052 119.950 0.022 0.000 2.361 684 F HA 0.260 4.788 4.527 0.001 0.000 0.364 684 F C 0.161 175.963 175.800 0.002 0.000 1.120 684 F CA -0.567 57.455 58.000 0.037 0.000 1.102 684 F CB 0.803 39.756 39.000 -0.078 0.000 1.183 684 F HN 0.530 nan 8.300 nan 0.000 0.476 685 H N 3.960 123.049 119.070 0.032 0.000 2.556 685 H HA 0.270 4.827 4.556 0.002 0.000 0.310 685 H C -1.011 174.173 175.328 -0.239 0.000 1.057 685 H CA -0.904 55.047 56.048 -0.163 0.000 1.264 685 H CB 0.682 30.284 29.762 -0.267 0.000 1.404 685 H HN 0.508 nan 8.280 nan 0.000 0.462 686 F N 4.810 124.734 119.950 -0.043 0.000 2.410 686 F HA 0.158 4.686 4.527 0.002 0.000 0.348 686 F C -0.141 175.583 175.800 -0.126 0.000 1.106 686 F CA -0.093 57.860 58.000 -0.078 0.000 1.163 686 F CB 0.645 39.667 39.000 0.037 0.000 1.129 686 F HN 0.717 nan 8.300 nan 0.000 0.516 687 H N 2.063 120.867 119.070 -0.444 0.000 3.058 687 H HA 0.224 4.781 4.556 0.002 0.000 0.266 687 H C 1.674 176.661 175.328 -0.569 0.000 1.135 687 H CA 0.300 56.101 56.048 -0.411 0.000 1.174 687 H CB 0.748 30.341 29.762 -0.281 0.000 1.581 687 H HN 0.775 nan 8.280 nan 0.000 0.553 688 G N 0.054 108.127 108.800 -1.211 0.000 3.124 688 G HA2 -0.121 3.840 3.960 0.002 0.000 0.212 688 G HA3 -0.121 3.840 3.960 0.002 0.000 0.212 688 G C -0.391 174.222 174.900 -0.478 0.000 1.181 688 G CA -0.198 44.393 45.100 -0.848 0.000 0.803 688 G HN 0.236 nan 8.290 nan 0.000 0.529 689 W N 2.628 123.637 121.300 -0.485 0.000 2.376 689 W HA 0.446 5.107 4.660 0.002 0.000 0.312 689 W C -2.198 174.279 176.519 -0.069 0.000 1.060 689 W CA -3.079 54.223 57.345 -0.072 0.000 1.221 689 W CB 1.648 31.190 29.460 0.136 0.000 1.281 689 W HN -0.026 nan 8.180 nan 0.000 0.456 690 P HA 0.091 nan 4.420 nan 0.000 0.272 690 P C 0.131 177.620 177.300 0.315 0.000 1.223 690 P CA 0.346 63.578 63.100 0.221 0.000 0.784 690 P CB 1.435 33.175 31.700 0.067 0.000 0.923 691 E N -0.366 119.925 120.200 0.152 0.000 2.358 691 E HA 0.066 4.417 4.350 0.002 0.000 0.195 691 E C 0.049 176.710 176.600 0.101 0.000 1.010 691 E CA 0.513 56.975 56.400 0.102 0.000 0.856 691 E CB 0.248 29.981 29.700 0.056 0.000 0.795 691 E HN 0.182 nan 8.360 nan 0.000 0.504 692 V N -0.478 119.500 119.914 0.107 0.000 2.888 692 V HA 0.530 4.651 4.120 0.002 0.000 0.309 692 V C 0.474 176.616 176.094 0.080 0.000 1.114 692 V CA -0.109 62.242 62.300 0.085 0.000 0.940 692 V CB 1.466 33.319 31.823 0.050 0.000 1.021 692 V HN 0.426 nan 8.190 nan 0.000 0.426 693 G N 4.070 112.917 108.800 0.078 0.000 2.527 693 G HA2 -0.068 3.893 3.960 0.002 0.000 0.262 693 G HA3 -0.068 3.893 3.960 0.002 0.000 0.262 693 G C -0.955 173.970 174.900 0.043 0.000 1.153 693 G CA 0.522 45.648 45.100 0.044 0.000 0.954 693 G HN 1.170 nan 8.290 nan 0.000 0.552 694 I N 2.151 122.664 120.570 -0.095 0.000 2.735 694 I HA 0.493 4.664 4.170 0.002 0.000 0.287 694 I C -2.052 173.735 176.117 -0.551 0.000 1.452 694 I CA -1.209 59.886 61.300 -0.341 0.000 1.061 694 I CB 1.846 39.679 38.000 -0.277 0.000 1.383 694 I HN 0.632 nan 8.210 nan 0.000 0.425 695 P HA -0.114 nan 4.420 nan 0.000 0.274 695 P C 0.459 177.549 177.300 -0.349 0.000 1.177 695 P CA 0.554 63.255 63.100 -0.666 0.000 0.766 695 P CB 0.456 31.589 31.700 -0.945 0.000 0.771 696 S N 1.211 116.830 115.700 -0.135 0.000 2.359 696 S HA -0.085 4.386 4.470 0.002 0.000 0.186 696 S C 0.085 174.732 174.600 0.079 0.000 1.163 696 S CA 1.141 59.329 58.200 -0.020 0.000 1.479 696 S CB -0.714 62.485 63.200 -0.002 0.000 0.880 696 S HN 0.717 nan 8.310 nan 0.000 0.395 697 D N -0.036 120.425 120.400 0.102 0.000 2.198 697 D HA 0.521 5.162 4.640 0.002 0.000 0.245 697 D C 0.854 177.265 176.300 0.185 0.000 1.079 697 D CA -0.144 53.934 54.000 0.131 0.000 0.854 697 D CB 0.891 41.742 40.800 0.085 0.000 1.148 697 D HN 0.384 nan 8.370 nan 0.000 0.456 698 G N 1.675 110.576 108.800 0.168 0.000 2.689 698 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 698 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 698 G C 0.771 175.709 174.900 0.064 0.000 1.119 698 G CA 0.498 45.640 45.100 0.070 0.000 0.732 698 G HN 0.399 nan 8.290 nan 0.000 0.576 699 K N -0.364 120.103 120.400 0.113 0.000 2.098 699 K HA 0.473 4.794 4.320 0.002 0.000 0.244 699 K C 1.363 178.080 176.600 0.195 0.000 1.014 699 K CA 0.383 56.738 56.287 0.115 0.000 0.917 699 K CB 0.903 33.467 32.500 0.107 0.000 1.072 699 K HN 0.327 nan 8.250 nan 0.000 0.477 700 G N 1.759 110.685 108.800 0.210 0.000 2.812 700 G HA2 -0.354 3.607 3.960 0.002 0.000 0.219 700 G HA3 -0.354 3.607 3.960 0.002 0.000 0.219 700 G C 0.863 175.890 174.900 0.211 0.000 1.275 700 G CA 0.625 45.952 45.100 0.379 0.000 0.769 700 G HN 0.592 nan 8.290 nan 0.000 0.527 701 M N 1.505 121.137 119.600 0.052 0.000 2.319 701 M HA 0.379 4.860 4.480 0.002 0.000 0.265 701 M C 2.190 178.356 176.300 -0.223 0.000 1.068 701 M CA 2.120 57.252 55.300 -0.280 0.000 1.118 701 M CB -0.366 32.149 32.600 -0.142 0.000 1.395 701 M HN 0.523 nan 8.290 nan 0.000 0.435 702 I N -0.775 119.721 120.570 -0.123 0.000 2.585 702 I HA -0.045 4.126 4.170 0.002 0.000 0.254 702 I C 1.662 177.718 176.117 -0.102 0.000 1.129 702 I CA 0.676 61.886 61.300 -0.149 0.000 1.455 702 I CB -0.583 37.369 38.000 -0.080 0.000 1.111 702 I HN 0.273 nan 8.210 nan 0.000 0.433 703 N N 0.942 119.639 118.700 -0.005 0.000 2.494 703 N HA -0.002 4.739 4.740 0.002 0.000 0.182 703 N C 1.660 177.158 175.510 -0.020 0.000 1.076 703 N CA 0.570 53.657 53.050 0.061 0.000 0.908 703 N CB 0.228 38.827 38.487 0.186 0.000 0.967 703 N HN 0.355 nan 8.380 nan 0.000 0.449 704 I N -0.904 119.532 120.570 -0.224 0.000 2.810 704 I HA 0.061 4.232 4.170 0.002 0.000 0.262 704 I C 1.567 177.397 176.117 -0.479 0.000 1.131 704 I CA 0.337 61.252 61.300 -0.641 0.000 1.453 704 I CB 0.155 37.686 38.000 -0.781 0.000 1.161 704 I HN 0.076 nan 8.210 nan 0.000 0.444 705 I N 1.118 121.502 120.570 -0.311 0.000 2.394 705 I HA -0.240 3.931 4.170 0.002 0.000 0.251 705 I C 2.561 178.502 176.117 -0.293 0.000 1.136 705 I CA 1.274 62.397 61.300 -0.296 0.000 1.425 705 I CB -0.148 37.597 38.000 -0.425 0.000 1.079 705 I HN 0.264 nan 8.210 nan 0.000 0.425 706 A N 0.299 122.972 122.820 -0.245 0.000 2.015 706 A HA -0.078 4.243 4.320 0.002 0.000 0.219 706 A C 2.416 179.910 177.584 -0.150 0.000 1.163 706 A CA 1.547 53.486 52.037 -0.162 0.000 0.646 706 A CB -0.493 18.458 19.000 -0.082 0.000 0.806 706 A HN 0.453 nan 8.150 nan 0.000 0.448 707 A N -0.554 122.115 122.820 -0.252 0.000 1.874 707 A HA 0.126 4.447 4.320 0.002 0.000 0.214 707 A C 2.174 179.500 177.584 -0.430 0.000 1.189 707 A CA 1.442 53.311 52.037 -0.279 0.000 0.615 707 A CB -0.780 17.992 19.000 -0.381 0.000 0.830 707 A HN 0.323 nan 8.150 nan 0.000 0.443 708 V N -0.032 119.481 119.914 -0.667 0.000 2.261 708 V HA -0.251 3.870 4.120 0.002 0.000 0.246 708 V C 2.655 178.700 176.094 -0.082 0.000 1.047 708 V CA 1.973 64.014 62.300 -0.430 0.000 1.015 708 V CB -0.830 30.866 31.823 -0.211 0.000 0.642 708 V HN 0.511 nan 8.190 nan 0.000 0.446 709 Q N -0.297 119.447 119.800 -0.092 0.000 2.291 709 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 709 Q C 2.258 178.252 176.000 -0.010 0.000 0.976 709 Q CA 1.211 56.991 55.803 -0.037 0.000 0.875 709 Q CB -0.110 28.582 28.738 -0.076 0.000 0.927 709 Q HN 0.518 nan 8.270 nan 0.000 0.450 710 K N 0.067 120.461 120.400 -0.010 0.000 2.128 710 K HA -0.078 4.243 4.320 0.002 0.000 0.202 710 K C 1.890 178.529 176.600 0.065 0.000 1.050 710 K CA 0.674 56.976 56.287 0.025 0.000 0.966 710 K CB -0.105 32.412 32.500 0.028 0.000 0.759 710 K HN 0.294 nan 8.250 nan 0.000 0.454 711 Q N 1.179 121.051 119.800 0.120 0.000 2.224 711 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 711 Q C 1.858 177.930 176.000 0.121 0.000 0.970 711 Q CA 1.221 57.125 55.803 0.168 0.000 0.865 711 Q CB 0.085 29.018 28.738 0.325 0.000 0.922 711 Q HN 0.241 nan 8.270 nan 0.000 0.445 712 Q N -0.116 119.745 119.800 0.103 0.000 2.488 712 Q HA -0.174 4.167 4.340 0.002 0.000 0.211 712 Q C 1.777 177.779 176.000 0.003 0.000 0.967 712 Q CA 0.505 56.346 55.803 0.063 0.000 0.926 712 Q CB 0.174 28.954 28.738 0.069 0.000 0.992 712 Q HN 0.517 nan 8.270 nan 0.000 0.506 713 Q N 0.688 120.495 119.800 0.011 0.000 1.858 713 Q HA -0.193 4.148 4.340 0.002 0.000 0.224 713 Q C 0.404 176.384 176.000 -0.032 0.000 0.980 713 Q CA 1.132 56.928 55.803 -0.012 0.000 0.868 713 Q CB 0.016 28.756 28.738 0.004 0.000 0.920 713 Q HN 0.268 nan 8.270 nan 0.000 0.427 714 Q N 0.224 120.019 119.800 -0.009 0.000 2.323 714 Q HA 0.111 4.452 4.340 0.002 0.000 0.257 714 Q C -0.401 175.594 176.000 -0.009 0.000 1.022 714 Q CA 0.672 56.465 55.803 -0.016 0.000 0.919 714 Q CB 0.713 29.454 28.738 0.005 0.000 1.220 714 Q HN 0.476 nan 8.270 nan 0.000 0.427 715 S N 1.694 117.361 115.700 -0.055 0.000 1.775 715 S HA 0.137 4.608 4.470 0.002 0.000 0.162 715 S C 0.848 175.299 174.600 -0.248 0.000 0.678 715 S CA 0.159 58.338 58.200 -0.035 0.000 1.725 715 S CB -0.805 62.406 63.200 0.018 0.000 1.064 715 S HN 1.537 nan 8.310 nan 0.000 0.410 716 G N 2.482 111.077 108.800 -0.342 0.000 2.135 716 G HA2 -0.102 3.859 3.960 0.002 0.000 0.183 716 G HA3 -0.102 3.859 3.960 0.002 0.000 0.183 716 G C 0.169 174.657 174.900 -0.687 0.000 1.004 716 G CA 0.225 44.973 45.100 -0.586 0.000 0.677 716 G HN 1.580 nan 8.290 nan 0.000 0.512 717 N N -0.129 118.352 118.700 -0.366 0.000 2.714 717 N HA -0.189 4.552 4.740 0.002 0.000 0.253 717 N C 0.026 175.458 175.510 -0.130 0.000 1.024 717 N CA 1.784 54.721 53.050 -0.189 0.000 0.726 717 N CB -1.816 36.597 38.487 -0.124 0.000 0.908 717 N HN 0.938 nan 8.380 nan 0.000 0.542 718 H N -0.595 118.485 119.070 0.018 0.000 2.483 718 H HA 0.442 4.999 4.556 0.002 0.000 0.338 718 H C -1.979 173.376 175.328 0.046 0.000 1.152 718 H CA -2.165 53.900 56.048 0.027 0.000 1.264 718 H CB 0.766 30.544 29.762 0.027 0.000 1.510 718 H HN 0.147 nan 8.280 nan 0.000 0.530 719 P HA -0.090 nan 4.420 nan 0.000 0.266 719 P C -0.565 176.836 177.300 0.168 0.000 1.186 719 P CA 0.761 63.950 63.100 0.149 0.000 0.767 719 P CB 0.501 32.306 31.700 0.176 0.000 0.820 720 I N 1.797 122.490 120.570 0.205 0.000 2.339 720 I HA 0.155 4.326 4.170 0.002 0.000 0.290 720 I C 0.360 176.588 176.117 0.185 0.000 0.994 720 I CA -0.317 61.123 61.300 0.233 0.000 1.191 720 I CB 1.225 39.437 38.000 0.353 0.000 1.343 720 I HN 0.134 nan 8.210 nan 0.000 0.458 721 T N 6.268 120.878 114.554 0.092 0.000 2.739 721 T HA 0.297 4.648 4.350 0.002 0.000 0.298 721 T C 0.066 174.793 174.700 0.045 0.000 0.929 721 T CA -0.288 61.829 62.100 0.030 0.000 1.014 721 T CB 0.380 69.190 68.868 -0.097 0.000 0.914 721 T HN 0.193 nan 8.240 nan 0.000 0.509 722 V N 5.568 125.494 119.914 0.020 0.000 2.483 722 V HA 0.659 4.780 4.120 0.002 0.000 0.295 722 V C -0.241 175.846 176.094 -0.011 0.000 1.035 722 V CA -0.837 61.397 62.300 -0.109 0.000 0.896 722 V CB 1.104 32.844 31.823 -0.138 0.000 0.986 722 V HN 1.091 nan 8.190 nan 0.000 0.447 723 H N 1.571 120.566 119.070 -0.126 0.000 3.094 723 H HA 0.615 5.172 4.556 0.002 0.000 0.346 723 H C -0.174 175.080 175.328 -0.122 0.000 1.238 723 H CA -0.266 55.721 56.048 -0.103 0.000 1.209 723 H CB 0.877 30.601 29.762 -0.064 0.000 1.911 723 H HN 0.638 nan 8.280 nan 0.000 0.540 724 C N 1.361 120.600 119.300 -0.102 0.000 3.204 724 C HA 0.618 5.079 4.460 0.002 0.000 0.159 724 C C 1.677 176.662 174.990 -0.008 0.000 2.514 724 C CA 1.137 60.061 59.018 -0.157 0.000 1.044 724 C CB 0.248 27.851 27.740 -0.230 0.000 1.400 724 C HN 0.942 nan 8.230 nan 0.000 0.704 725 S N 0.234 115.907 115.700 -0.046 0.000 2.784 725 S HA 0.496 4.967 4.470 0.002 0.000 0.266 725 S C 1.305 175.874 174.600 -0.053 0.000 1.079 725 S CA 0.924 59.101 58.200 -0.038 0.000 0.989 725 S CB -0.270 62.895 63.200 -0.058 0.000 0.926 725 S HN 1.191 nan 8.310 nan 0.000 0.497 726 A N 0.996 123.778 122.820 -0.063 0.000 2.211 726 A HA 0.698 5.019 4.320 0.002 0.000 0.208 726 A C 1.512 179.057 177.584 -0.064 0.000 1.250 726 A CA 0.516 52.512 52.037 -0.068 0.000 0.935 726 A CB -0.265 18.691 19.000 -0.074 0.000 0.982 726 A HN 1.699 nan 8.150 nan 0.000 0.490 727 G N -1.080 107.686 108.800 -0.057 0.000 2.289 727 G HA2 0.132 4.093 3.960 0.002 0.000 0.280 727 G HA3 0.132 4.093 3.960 0.002 0.000 0.280 727 G C 0.631 175.506 174.900 -0.042 0.000 1.089 727 G CA 0.948 46.019 45.100 -0.047 0.000 0.939 727 G HN 1.543 nan 8.290 nan 0.000 0.499 728 A N -1.279 121.520 122.820 -0.036 0.000 1.786 728 A HA 0.726 5.047 4.320 0.002 0.000 0.208 728 A C 2.260 179.861 177.584 0.029 0.000 1.787 728 A CA 1.409 53.449 52.037 0.005 0.000 1.125 728 A CB -0.648 18.362 19.000 0.017 0.000 1.082 728 A HN 1.576 nan 8.150 nan 0.000 0.534 729 G N 0.269 109.080 108.800 0.019 0.000 2.454 729 G HA2 -0.096 3.865 3.960 0.002 0.000 0.214 729 G HA3 -0.096 3.865 3.960 0.002 0.000 0.214 729 G C 1.586 176.512 174.900 0.044 0.000 1.217 729 G CA 0.920 46.053 45.100 0.055 0.000 0.799 729 G HN 0.427 nan 8.290 nan 0.000 0.538 730 R N -0.247 120.177 120.500 -0.126 0.000 2.115 730 R HA 0.040 4.381 4.340 0.002 0.000 0.226 730 R C 2.748 179.013 176.300 -0.057 0.000 1.100 730 R CA 1.404 57.351 56.100 -0.255 0.000 0.980 730 R CB -0.456 29.366 30.300 -0.796 0.000 0.875 730 R HN 0.270 nan 8.270 nan 0.000 0.445 731 T N 0.046 114.554 114.554 -0.077 0.000 2.770 731 T HA -0.051 4.300 4.350 0.002 0.000 0.263 731 T C 1.939 176.648 174.700 0.015 0.000 1.039 731 T CA 1.399 63.469 62.100 -0.049 0.000 1.142 731 T CB -0.350 68.481 68.868 -0.061 0.000 0.868 731 T HN 0.485 nan 8.240 nan 0.000 0.435 732 G N 0.930 109.741 108.800 0.018 0.000 2.432 732 G HA2 -0.185 3.776 3.960 0.002 0.000 0.219 732 G HA3 -0.185 3.776 3.960 0.002 0.000 0.219 732 G C 1.663 176.573 174.900 0.016 0.000 1.135 732 G CA 1.331 46.441 45.100 0.017 0.000 0.767 732 G HN 0.427 nan 8.290 nan 0.000 0.550 733 T N 0.642 115.250 114.554 0.091 0.000 2.701 733 T HA -0.082 4.269 4.350 0.002 0.000 0.263 733 T C 1.897 176.624 174.700 0.044 0.000 1.040 733 T CA 1.027 63.195 62.100 0.113 0.000 1.147 733 T CB -0.325 68.740 68.868 0.329 0.000 0.865 733 T HN 0.235 nan 8.240 nan 0.000 0.426 734 F N 1.714 121.626 119.950 -0.063 0.000 2.063 734 F HA -0.257 4.270 4.527 0.001 0.000 0.298 734 F C 2.519 178.128 175.800 -0.318 0.000 1.109 734 F CA 1.133 59.023 58.000 -0.183 0.000 1.212 734 F CB -0.897 37.983 39.000 -0.199 0.000 0.973 734 F HN 0.187 nan 8.300 nan 0.000 0.480 735 C N 0.666 119.797 119.300 -0.281 0.000 2.398 735 C HA -0.194 4.267 4.460 0.002 0.000 0.276 735 C C 3.170 177.914 174.990 -0.410 0.000 1.222 735 C CA 1.302 59.921 59.018 -0.665 0.000 1.746 735 C CB -1.965 25.498 27.740 -0.462 0.000 2.039 735 C HN 0.693 nan 8.230 nan 0.000 0.470 736 A N 0.459 123.134 122.820 -0.243 0.000 1.865 736 A HA -0.123 4.198 4.320 0.002 0.000 0.217 736 A C 2.123 179.548 177.584 -0.265 0.000 1.191 736 A CA 1.652 53.568 52.037 -0.202 0.000 0.623 736 A CB -0.700 18.186 19.000 -0.190 0.000 0.826 736 A HN 0.627 nan 8.150 nan 0.000 0.444 737 L N -0.501 120.528 121.223 -0.322 0.000 2.083 737 L HA -0.170 4.171 4.340 0.002 0.000 0.209 737 L C 2.851 179.458 176.870 -0.439 0.000 1.083 737 L CA 1.420 56.035 54.840 -0.375 0.000 0.752 737 L CB -0.664 41.163 42.059 -0.386 0.000 0.899 737 L HN 0.336 nan 8.230 nan 0.000 0.433 738 S N -0.528 114.838 115.700 -0.557 0.000 2.353 738 S HA -0.185 4.286 4.470 0.002 0.000 0.222 738 S C 2.006 176.472 174.600 -0.223 0.000 1.035 738 S CA 1.947 59.856 58.200 -0.485 0.000 1.025 738 S CB -0.294 62.566 63.200 -0.566 0.000 0.902 738 S HN 0.441 nan 8.310 nan 0.000 0.440 739 T N 2.314 116.805 114.554 -0.105 0.000 2.569 739 T HA -0.098 4.253 4.350 0.002 0.000 0.263 739 T C 1.978 176.598 174.700 -0.133 0.000 1.074 739 T CA 1.632 63.721 62.100 -0.019 0.000 1.176 739 T CB -0.717 68.177 68.868 0.044 0.000 0.863 739 T HN 0.178 nan 8.240 nan 0.000 0.410 740 V N 1.875 121.687 119.914 -0.170 0.000 2.370 740 V HA -0.166 3.955 4.120 0.002 0.000 0.252 740 V C 2.516 178.478 176.094 -0.221 0.000 1.068 740 V CA 1.430 63.615 62.300 -0.193 0.000 1.061 740 V CB -0.749 30.950 31.823 -0.206 0.000 0.656 740 V HN 0.442 nan 8.190 nan 0.000 0.455 741 L N -0.547 120.513 121.223 -0.271 0.000 2.275 741 L HA -0.088 4.253 4.340 0.002 0.000 0.215 741 L C 2.575 179.283 176.870 -0.271 0.000 1.119 741 L CA 1.431 56.072 54.840 -0.331 0.000 0.790 741 L CB -0.521 41.215 42.059 -0.540 0.000 0.919 741 L HN 0.429 nan 8.230 nan 0.000 0.443 742 E N 0.011 120.047 120.200 -0.274 0.000 2.190 742 E HA -0.063 4.288 4.350 0.002 0.000 0.191 742 E C 2.192 178.425 176.600 -0.612 0.000 0.978 742 E CA 0.417 56.644 56.400 -0.288 0.000 0.839 742 E CB 0.221 29.844 29.700 -0.129 0.000 0.787 742 E HN 0.467 nan 8.360 nan 0.000 0.473 743 R N 0.344 120.363 120.500 -0.802 0.000 2.092 743 R HA -0.039 4.302 4.340 0.002 0.000 0.231 743 R C 2.465 178.503 176.300 -0.437 0.000 1.119 743 R CA 1.024 56.519 56.100 -1.007 0.000 0.970 743 R CB -0.668 29.287 30.300 -0.574 0.000 0.864 743 R HN 0.015 nan 8.270 nan 0.000 0.440 744 V N 2.991 122.757 119.914 -0.247 0.000 2.287 744 V HA -0.257 3.864 4.120 0.002 0.000 0.248 744 V C 1.831 177.887 176.094 -0.063 0.000 1.053 744 V CA 2.187 64.430 62.300 -0.094 0.000 1.027 744 V CB -0.317 31.515 31.823 0.015 0.000 0.646 744 V HN 0.405 nan 8.190 nan 0.000 0.447 745 K N -0.045 120.332 120.400 -0.039 0.000 2.504 745 K HA 0.455 4.775 4.320 0.002 0.000 0.199 745 K C 0.638 177.213 176.600 -0.042 0.000 1.028 745 K CA 0.847 57.130 56.287 -0.006 0.000 1.164 745 K CB 0.324 32.873 32.500 0.082 0.000 0.877 745 K HN 0.437 nan 8.250 nan 0.000 0.508 746 A N 0.469 123.231 122.820 -0.096 0.000 2.733 746 A HA 0.199 4.520 4.320 0.002 0.000 0.232 746 A C 0.656 178.239 177.584 -0.002 0.000 1.251 746 A CA -0.395 51.623 52.037 -0.032 0.000 1.015 746 A CB 0.613 19.622 19.000 0.016 0.000 1.291 746 A HN 0.328 nan 8.150 nan 0.000 0.595 747 E N -1.913 118.254 120.200 -0.055 0.000 2.581 747 E HA 0.179 4.530 4.350 0.002 0.000 0.195 747 E C 0.983 177.566 176.600 -0.028 0.000 0.936 747 E CA 0.433 56.826 56.400 -0.012 0.000 1.387 747 E CB 0.778 30.488 29.700 0.017 0.000 1.424 747 E HN 0.952 nan 8.360 nan 0.000 0.742 748 G N 2.263 111.033 108.800 -0.050 0.000 2.175 748 G HA2 -0.320 3.641 3.960 0.002 0.000 0.265 748 G HA3 -0.320 3.641 3.960 0.002 0.000 0.265 748 G C 0.235 175.117 174.900 -0.029 0.000 0.979 748 G CA 1.051 46.129 45.100 -0.036 0.000 0.663 748 G HN 0.371 nan 8.290 nan 0.000 0.533 749 I N 0.733 121.278 120.570 -0.041 0.000 2.676 749 I HA 0.597 4.768 4.170 0.002 0.000 0.309 749 I C -0.318 175.775 176.117 -0.040 0.000 0.990 749 I CA -1.438 59.849 61.300 -0.021 0.000 1.168 749 I CB 1.056 39.053 38.000 -0.005 0.000 1.343 749 I HN -0.064 nan 8.210 nan 0.000 0.482 750 L N 5.185 126.404 121.223 -0.006 0.000 2.454 750 L HA 0.358 4.699 4.340 0.002 0.000 0.258 750 L C -0.994 175.882 176.870 0.009 0.000 1.025 750 L CA -0.349 54.482 54.840 -0.015 0.000 0.901 750 L CB 0.240 42.311 42.059 0.020 0.000 1.210 750 L HN 0.547 nan 8.230 nan 0.000 0.457 751 D N 1.197 121.580 120.400 -0.028 0.000 3.057 751 D HA 0.133 4.773 4.640 0.002 0.000 0.246 751 D C 1.391 177.651 176.300 -0.066 0.000 1.238 751 D CA 0.020 54.007 54.000 -0.022 0.000 0.949 751 D CB 0.625 41.381 40.800 -0.073 0.000 1.086 751 D HN 0.276 nan 8.370 nan 0.000 0.487 752 V N 1.252 121.122 119.914 -0.073 0.000 3.485 752 V HA -0.139 3.982 4.120 0.002 0.000 0.273 752 V C 0.937 176.980 176.094 -0.085 0.000 1.243 752 V CA 0.969 63.121 62.300 -0.247 0.000 1.201 752 V CB -1.329 30.065 31.823 -0.715 0.000 0.927 752 V HN 0.460 nan 8.190 nan 0.000 0.540 753 F N -1.055 118.861 119.950 -0.057 0.000 2.334 753 F HA 0.264 4.792 4.527 0.002 0.000 0.269 753 F C 1.831 177.633 175.800 0.003 0.000 0.879 753 F CA 0.399 58.407 58.000 0.013 0.000 1.102 753 F CB 0.051 39.131 39.000 0.132 0.000 1.032 753 F HN -0.115 nan 8.300 nan 0.000 0.782 754 Q N 1.241 120.275 119.800 -1.276 0.000 2.226 754 Q HA -0.087 4.254 4.340 0.002 0.000 0.204 754 Q C 1.850 177.597 176.000 -0.421 0.000 0.975 754 Q CA 2.061 57.215 55.803 -1.081 0.000 0.866 754 Q CB -0.534 27.746 28.738 -0.764 0.000 0.915 754 Q HN 0.563 nan 8.270 nan 0.000 0.440 755 T N 0.222 114.606 114.554 -0.283 0.000 2.698 755 T HA -0.077 4.274 4.350 0.002 0.000 0.260 755 T C 1.986 176.617 174.700 -0.116 0.000 1.044 755 T CA 1.387 63.395 62.100 -0.154 0.000 1.149 755 T CB -0.249 68.536 68.868 -0.138 0.000 0.864 755 T HN 0.063 nan 8.240 nan 0.000 0.419 756 V N 1.883 121.720 119.914 -0.127 0.000 2.568 756 V HA -0.181 3.940 4.120 0.002 0.000 0.253 756 V C 2.411 178.493 176.094 -0.020 0.000 1.072 756 V CA 1.542 63.784 62.300 -0.097 0.000 1.084 756 V CB -0.652 31.072 31.823 -0.165 0.000 0.676 756 V HN 0.432 nan 8.190 nan 0.000 0.469 757 K N 0.244 120.627 120.400 -0.027 0.000 2.026 757 K HA -0.163 4.158 4.320 0.002 0.000 0.208 757 K C 2.412 179.012 176.600 0.001 0.000 1.048 757 K CA 1.762 58.052 56.287 0.005 0.000 0.929 757 K CB -0.188 32.261 32.500 -0.085 0.000 0.713 757 K HN 0.459 nan 8.250 nan 0.000 0.439 758 S N 1.372 117.053 115.700 -0.031 0.000 2.368 758 S HA -0.100 4.370 4.470 0.002 0.000 0.225 758 S C 1.856 176.493 174.600 0.061 0.000 1.030 758 S CA 1.096 59.301 58.200 0.008 0.000 0.999 758 S CB -0.249 62.947 63.200 -0.006 0.000 0.844 758 S HN 0.256 nan 8.310 nan 0.000 0.459 759 L N 0.950 122.203 121.223 0.050 0.000 2.042 759 L HA -0.164 4.177 4.340 0.002 0.000 0.210 759 L C 2.835 179.777 176.870 0.120 0.000 1.076 759 L CA 1.134 56.021 54.840 0.078 0.000 0.749 759 L CB -0.534 41.547 42.059 0.038 0.000 0.893 759 L HN 0.210 nan 8.230 nan 0.000 0.432 760 R N 0.470 121.037 120.500 0.112 0.000 2.070 760 R HA -0.102 4.239 4.340 0.002 0.000 0.233 760 R C 2.192 178.631 176.300 0.232 0.000 1.137 760 R CA 1.283 57.477 56.100 0.156 0.000 0.945 760 R CB -1.140 29.227 30.300 0.112 0.000 0.845 760 R HN 0.358 nan 8.270 nan 0.000 0.430 761 L N 1.253 122.572 121.223 0.159 0.000 2.450 761 L HA -0.200 4.141 4.340 0.002 0.000 0.225 761 L C 2.110 179.156 176.870 0.293 0.000 1.145 761 L CA 1.216 56.131 54.840 0.126 0.000 0.801 761 L CB -0.263 41.821 42.059 0.043 0.000 0.924 761 L HN 0.279 nan 8.230 nan 0.000 0.447 762 Q N -1.062 118.962 119.800 0.372 0.000 2.402 762 Q HA 0.179 4.520 4.340 0.002 0.000 0.231 762 Q C 0.589 176.832 176.000 0.404 0.000 0.888 762 Q CA 0.060 56.115 55.803 0.421 0.000 0.938 762 Q CB 0.973 29.856 28.738 0.242 0.000 1.086 762 Q HN 0.253 nan 8.270 nan 0.000 0.543 763 R N 0.971 121.671 120.500 0.334 0.000 2.522 763 R HA 0.268 4.609 4.340 0.002 0.000 0.273 763 R C -3.011 173.354 176.300 0.108 0.000 1.133 763 R CA -1.865 54.286 56.100 0.086 0.000 0.969 763 R CB 1.665 31.969 30.300 0.007 0.000 1.235 763 R HN -0.209 nan 8.270 nan 0.000 0.433 764 P HA -0.094 nan 4.420 nan 0.000 0.255 764 P C -0.882 176.611 177.300 0.320 0.000 1.161 764 P CA 1.118 64.338 63.100 0.199 0.000 0.768 764 P CB -0.019 31.697 31.700 0.027 0.000 0.746 765 H N 0.227 119.337 119.070 0.067 0.000 2.903 765 H HA -0.143 4.413 4.556 0.001 0.000 0.285 765 H C -0.040 175.322 175.328 0.056 0.000 1.231 765 H CA -0.513 55.574 56.048 0.064 0.000 1.135 765 H CB -1.276 28.515 29.762 0.049 0.000 1.328 765 H HN 0.475 nan 8.280 nan 0.000 0.388 766 M N 1.153 120.845 119.600 0.153 0.000 2.474 766 M HA -0.000 4.481 4.480 0.002 0.000 0.352 766 M C 0.997 177.347 176.300 0.083 0.000 1.690 766 M CA 0.991 56.348 55.300 0.095 0.000 1.112 766 M CB -0.182 32.461 32.600 0.072 0.000 2.062 766 M HN 0.252 nan 8.290 nan 0.000 0.461 767 V N 3.908 123.879 119.914 0.095 0.000 5.149 767 V HA -0.266 3.854 4.120 0.002 0.000 0.365 767 V C 1.005 177.193 176.094 0.157 0.000 0.607 767 V CA 0.394 62.762 62.300 0.113 0.000 1.433 767 V CB -1.941 29.895 31.823 0.022 0.000 1.723 767 V HN 0.928 nan 8.190 nan 0.000 0.491 768 Q N 1.346 121.251 119.800 0.175 0.000 1.775 768 Q HA 0.064 4.405 4.340 0.002 0.000 0.303 768 Q C 1.410 177.523 176.000 0.188 0.000 0.954 768 Q CA 1.046 56.961 55.803 0.185 0.000 0.883 768 Q CB -0.051 28.801 28.738 0.189 0.000 0.916 768 Q HN 1.046 nan 8.270 nan 0.000 0.427 769 T N 0.672 115.332 114.554 0.177 0.000 2.542 769 T HA -0.058 4.293 4.350 0.002 0.000 0.246 769 T C 0.249 175.065 174.700 0.194 0.000 1.052 769 T CA -0.021 62.178 62.100 0.164 0.000 1.251 769 T CB -0.348 68.615 68.868 0.159 0.000 1.031 769 T HN 0.178 nan 8.240 nan 0.000 0.498 770 L N 3.612 124.932 121.223 0.162 0.000 2.697 770 L HA 0.213 4.554 4.340 0.002 0.000 0.239 770 L C 1.424 178.349 176.870 0.091 0.000 1.430 770 L CA 0.404 55.341 54.840 0.161 0.000 1.193 770 L CB -0.747 41.374 42.059 0.103 0.000 1.516 770 L HN 0.854 nan 8.230 nan 0.000 0.439 771 E N -0.794 119.500 120.200 0.157 0.000 3.297 771 E HA -0.012 4.339 4.350 0.002 0.000 0.232 771 E C 0.127 176.870 176.600 0.237 0.000 1.143 771 E CA -0.255 56.223 56.400 0.131 0.000 1.741 771 E CB 0.252 30.006 29.700 0.090 0.000 1.925 771 E HN 0.518 nan 8.360 nan 0.000 0.924 772 Q N 1.675 121.626 119.800 0.253 0.000 2.244 772 Q HA 0.025 4.366 4.340 0.002 0.000 0.276 772 Q C -0.193 176.070 176.000 0.439 0.000 1.122 772 Q CA 0.427 56.429 55.803 0.332 0.000 0.920 772 Q CB 0.518 29.485 28.738 0.381 0.000 1.186 772 Q HN 0.438 nan 8.270 nan 0.000 0.393 773 Y N 2.399 122.858 120.300 0.265 0.000 2.778 773 Y HA -0.233 4.318 4.550 0.002 0.000 0.465 773 Y C 0.419 176.448 175.900 0.215 0.000 1.337 773 Y CA 1.169 59.383 58.100 0.189 0.000 2.285 773 Y CB -1.014 37.548 38.460 0.171 0.000 1.210 773 Y HN 0.764 nan 8.280 nan 0.000 0.589 774 E N 1.096 121.606 120.200 0.517 0.000 2.187 774 E HA -0.202 4.148 4.350 0.002 0.000 0.199 774 E C 1.806 178.637 176.600 0.386 0.000 1.004 774 E CA 1.832 58.434 56.400 0.336 0.000 0.813 774 E CB -0.405 29.373 29.700 0.131 0.000 0.736 774 E HN 0.397 nan 8.360 nan 0.000 0.468 775 F N 1.191 121.257 119.950 0.193 0.000 2.216 775 F HA -0.189 4.338 4.527 0.001 0.000 0.300 775 F C 2.030 177.881 175.800 0.085 0.000 1.085 775 F CA 0.699 58.752 58.000 0.089 0.000 1.326 775 F CB -0.373 38.631 39.000 0.007 0.000 1.027 775 F HN 0.025 nan 8.300 nan 0.000 0.497 776 C N -0.517 118.818 119.300 0.059 0.000 2.429 776 C HA -0.202 4.259 4.460 0.002 0.000 0.277 776 C C 2.557 177.459 174.990 -0.147 0.000 1.262 776 C CA 0.989 59.912 59.018 -0.159 0.000 1.733 776 C CB -1.606 26.023 27.740 -0.184 0.000 2.010 776 C HN 0.505 nan 8.230 nan 0.000 0.483 777 Y N 1.083 121.417 120.300 0.056 0.000 2.263 777 Y HA -0.111 4.440 4.550 0.002 0.000 0.292 777 Y C 2.530 178.418 175.900 -0.020 0.000 1.130 777 Y CA 1.654 59.783 58.100 0.048 0.000 1.179 777 Y CB -0.477 38.057 38.460 0.124 0.000 0.998 777 Y HN 0.296 nan 8.280 nan 0.000 0.532 778 K N -0.166 120.314 120.400 0.133 0.000 2.057 778 K HA -0.142 4.179 4.320 0.002 0.000 0.207 778 K C 1.733 178.285 176.600 -0.081 0.000 1.049 778 K CA 1.689 58.003 56.287 0.045 0.000 0.931 778 K CB -0.217 32.349 32.500 0.109 0.000 0.714 778 K HN 0.146 nan 8.250 nan 0.000 0.440 779 V N 0.381 120.123 119.914 -0.287 0.000 2.871 779 V HA -0.108 4.013 4.120 0.002 0.000 0.256 779 V C 1.938 177.939 176.094 -0.156 0.000 1.082 779 V CA 0.862 62.962 62.300 -0.334 0.000 1.105 779 V CB 0.546 31.982 31.823 -0.645 0.000 0.713 779 V HN 0.137 nan 8.190 nan 0.000 0.473 780 V N -0.404 119.449 119.914 -0.101 0.000 3.380 780 V HA -0.067 4.054 4.120 0.002 0.000 0.268 780 V C 2.228 178.357 176.094 0.059 0.000 1.168 780 V CA 1.249 63.537 62.300 -0.019 0.000 1.156 780 V CB 0.352 32.151 31.823 -0.039 0.000 0.785 780 V HN 0.474 nan 8.190 nan 0.000 0.487 781 Q N -0.264 119.564 119.800 0.047 0.000 2.287 781 Q HA 0.001 4.342 4.340 0.002 0.000 0.201 781 Q C 2.091 178.108 176.000 0.029 0.000 0.946 781 Q CA 0.974 56.804 55.803 0.045 0.000 0.868 781 Q CB 0.138 28.902 28.738 0.044 0.000 0.967 781 Q HN 0.665 nan 8.270 nan 0.000 0.516 782 E N -0.420 119.796 120.200 0.026 0.000 2.265 782 E HA -0.197 4.154 4.350 0.002 0.000 0.196 782 E C 1.427 178.064 176.600 0.061 0.000 0.996 782 E CA 0.802 57.220 56.400 0.029 0.000 0.832 782 E CB -0.069 29.643 29.700 0.020 0.000 0.756 782 E HN 0.261 nan 8.360 nan 0.000 0.491 783 Y N 0.716 120.977 120.300 -0.064 0.000 2.365 783 Y HA 0.004 4.555 4.550 0.002 0.000 0.293 783 Y C 1.727 177.596 175.900 -0.052 0.000 1.119 783 Y CA 0.682 58.742 58.100 -0.068 0.000 1.203 783 Y CB 0.054 38.456 38.460 -0.097 0.000 1.026 783 Y HN -0.075 nan 8.280 nan 0.000 0.549 784 I N 0.254 120.729 120.570 -0.159 0.000 2.394 784 I HA -0.221 3.950 4.170 0.002 0.000 0.251 784 I C 0.485 176.494 176.117 -0.179 0.000 1.136 784 I CA 1.320 62.486 61.300 -0.223 0.000 1.425 784 I CB -0.338 37.609 38.000 -0.089 0.000 1.079 784 I HN 0.118 nan 8.210 nan 0.000 0.425 785 D N 2.144 122.481 120.400 -0.105 0.000 2.870 785 D HA 0.452 5.093 4.640 0.002 0.000 0.241 785 D C 0.272 176.524 176.300 -0.079 0.000 1.234 785 D CA 0.352 54.308 54.000 -0.074 0.000 0.844 785 D CB 0.154 40.933 40.800 -0.035 0.000 1.051 785 D HN 0.339 nan 8.370 nan 0.000 0.469 786 A N 0.000 122.737 122.820 -0.138 0.000 2.254 786 A HA 0.000 4.321 4.320 0.002 0.000 0.244 786 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 786 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 786 A HN 0.000 nan 8.150 nan 0.000 0.486