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_B DATA FIRST_RESID 542 DATA SEQUENCE MRTGNLPANM KKNRVLQIIP YEFNRVIIPV KRGEENTDYV NASFIDGYRQ DATA SEQUENCE KDSYIASQGP LLHTIEDFWR MIWEWKSCSI VMLTELEERG QEKCAQYWPS DATA SEQUENCE DGLVSYGDIT VELKKEEECE SYTVRDLLVT NTXENKSRQI RQFHFHGWPE DATA SEQUENCE VGIPSDGKGM INIIAAVQKQ QQQSGNHPIT VHCSAGAGRT GTFCALSTVL DATA SEQUENCE ERVKAEGILD VFQTVKSLRL QRPHMVQTLE QYEFCYKVVQ EYIDAFS 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 0.000 176.311 176.300 0.018 0.000 1.140 542 M CA 0.000 55.309 55.300 0.014 0.000 0.988 542 M CB 0.000 32.613 32.600 0.022 0.000 1.302 543 R N -0.305 120.190 120.500 -0.008 0.000 2.869 543 R HA 0.484 4.826 4.340 0.002 0.000 0.263 543 R C 0.914 177.159 176.300 -0.093 0.000 1.066 543 R CA 0.376 56.465 56.100 -0.018 0.000 0.960 543 R CB 1.104 31.404 30.300 -0.001 0.000 1.221 543 R HN 0.247 nan 8.270 nan 0.000 0.474 544 T N -2.364 112.119 114.554 -0.118 0.000 2.915 544 T HA -0.096 4.256 4.350 0.002 0.000 0.269 544 T C 1.787 176.148 174.700 -0.566 0.000 1.071 544 T CA 1.283 63.246 62.100 -0.227 0.000 1.132 544 T CB -0.246 68.547 68.868 -0.125 0.000 0.878 544 T HN 0.754 nan 8.240 nan 0.000 0.479 545 G N 1.530 109.978 108.800 -0.587 0.000 2.430 545 G HA2 -0.103 3.859 3.960 0.002 0.000 0.216 545 G HA3 -0.103 3.859 3.960 0.002 0.000 0.216 545 G C 1.652 176.341 174.900 -0.351 0.000 1.146 545 G CA 0.129 44.762 45.100 -0.777 0.000 0.793 545 G HN 0.483 nan 8.290 nan 0.000 0.537 546 N N 0.267 118.850 118.700 -0.196 0.000 2.467 546 N HA 0.071 4.813 4.740 0.002 0.000 0.184 546 N C 0.609 176.059 175.510 -0.101 0.000 1.106 546 N CA -0.035 52.953 53.050 -0.104 0.000 0.892 546 N CB 0.243 38.697 38.487 -0.054 0.000 0.969 546 N HN 0.254 nan 8.380 nan 0.000 0.454 547 L N 2.664 123.800 121.223 -0.146 0.000 2.513 547 L HA 0.094 4.436 4.340 0.002 0.000 0.272 547 L C -2.061 174.761 176.870 -0.079 0.000 1.187 547 L CA -1.281 53.496 54.840 -0.104 0.000 0.895 547 L CB 0.294 42.280 42.059 -0.122 0.000 1.147 547 L HN -0.234 nan 8.230 nan 0.000 0.483 548 P HA 0.075 nan 4.420 nan 0.000 0.268 548 P C 0.109 177.401 177.300 -0.014 0.000 1.204 548 P CA 0.620 63.707 63.100 -0.022 0.000 0.768 548 P CB 1.282 32.974 31.700 -0.013 0.000 0.842 549 A N 3.322 126.144 122.820 0.004 0.000 3.306 549 A HA -0.169 4.152 4.320 0.002 0.000 0.204 549 A C 1.496 179.110 177.584 0.050 0.000 0.703 549 A CA 0.393 52.445 52.037 0.026 0.000 2.095 549 A CB -2.121 16.891 19.000 0.019 0.000 0.730 549 A HN 0.494 nan 8.150 nan 0.000 0.615 550 N N -0.849 117.859 118.700 0.013 0.000 2.322 550 N HA 0.158 4.899 4.740 0.002 0.000 0.181 550 N C 1.509 177.046 175.510 0.044 0.000 1.088 550 N CA 0.871 53.947 53.050 0.043 0.000 0.885 550 N CB -0.081 38.278 38.487 -0.214 0.000 1.013 550 N HN 0.759 nan 8.380 nan 0.000 0.472 551 M N 1.738 121.334 119.600 -0.008 0.000 2.144 551 M HA -0.203 4.278 4.480 0.002 0.000 0.260 551 M C 1.760 178.096 176.300 0.060 0.000 1.067 551 M CA 1.694 56.997 55.300 0.005 0.000 1.095 551 M CB 0.083 32.678 32.600 -0.009 0.000 1.365 551 M HN 0.041 nan 8.290 nan 0.000 0.406 552 K N -0.551 119.904 120.400 0.092 0.000 2.296 552 K HA -0.068 4.253 4.320 0.002 0.000 0.200 552 K C 1.073 177.813 176.600 0.234 0.000 1.048 552 K CA 0.898 57.269 56.287 0.140 0.000 0.966 552 K CB -0.282 32.292 32.500 0.122 0.000 0.754 552 K HN 0.335 nan 8.250 nan 0.000 0.466 553 K N 1.166 121.681 120.400 0.191 0.000 2.569 553 K HA 0.091 4.413 4.320 0.002 0.000 0.193 553 K C -0.370 176.271 176.600 0.069 0.000 1.026 553 K CA 0.005 56.353 56.287 0.102 0.000 1.093 553 K CB -0.111 32.481 32.500 0.153 0.000 0.849 553 K HN 0.193 nan 8.250 nan 0.000 0.509 554 N N 0.622 119.378 118.700 0.094 0.000 2.362 554 N HA 0.206 4.947 4.740 0.002 0.000 0.298 554 N C 0.394 175.910 175.510 0.011 0.000 1.048 554 N CA -0.335 52.746 53.050 0.051 0.000 0.858 554 N CB 1.739 40.269 38.487 0.072 0.000 1.218 554 N HN -0.056 nan 8.380 nan 0.000 0.488 555 R N 0.339 120.820 120.500 -0.031 0.000 2.064 555 R HA 0.217 4.558 4.340 0.002 0.000 0.221 555 R C 0.297 176.577 176.300 -0.035 0.000 1.136 555 R CA 0.701 56.777 56.100 -0.039 0.000 0.980 555 R CB 0.197 30.452 30.300 -0.075 0.000 0.876 555 R HN 0.287 nan 8.270 nan 0.000 0.437 556 V N 1.047 120.933 119.914 -0.046 0.000 2.850 556 V HA 0.133 4.254 4.120 0.002 0.000 0.315 556 V C 1.264 177.339 176.094 -0.032 0.000 1.064 556 V CA -0.405 61.864 62.300 -0.051 0.000 0.979 556 V CB 2.068 33.841 31.823 -0.084 0.000 1.039 556 V HN 0.183 nan 8.190 nan 0.000 0.452 557 L N 0.930 122.135 121.223 -0.029 0.000 2.084 557 L HA -0.029 4.312 4.340 0.002 0.000 0.202 557 L C 2.354 179.223 176.870 -0.002 0.000 1.074 557 L CA 1.127 55.961 54.840 -0.011 0.000 0.757 557 L CB -0.243 41.812 42.059 -0.007 0.000 0.918 557 L HN 0.773 nan 8.230 nan 0.000 0.444 558 Q N 0.361 120.158 119.800 -0.005 0.000 2.226 558 Q HA -0.062 4.279 4.340 0.002 0.000 0.204 558 Q C 0.672 176.724 176.000 0.086 0.000 0.975 558 Q CA 0.827 56.667 55.803 0.061 0.000 0.866 558 Q CB 0.191 28.973 28.738 0.073 0.000 0.915 558 Q HN 0.458 nan 8.270 nan 0.000 0.440 559 I N 1.909 122.483 120.570 0.006 0.000 2.243 559 I HA 0.229 4.400 4.170 0.002 0.000 0.289 559 I C -0.371 175.719 176.117 -0.045 0.000 1.140 559 I CA -0.260 61.041 61.300 0.001 0.000 1.289 559 I CB 0.159 38.135 38.000 -0.040 0.000 1.498 559 I HN 0.151 nan 8.210 nan 0.000 0.561 560 I N 6.287 126.816 120.570 -0.068 0.000 2.569 560 I HA 0.603 4.774 4.170 0.002 0.000 0.296 560 I C -2.378 173.644 176.117 -0.159 0.000 1.028 560 I CA -2.455 58.817 61.300 -0.048 0.000 1.082 560 I CB 2.830 40.826 38.000 -0.008 0.000 1.264 560 I HN 0.108 nan 8.210 nan 0.000 0.429 561 P HA 0.077 nan 4.420 nan 0.000 0.271 561 P C -1.352 175.854 177.300 -0.157 0.000 1.218 561 P CA 0.302 63.294 63.100 -0.180 0.000 0.780 561 P CB 0.382 32.031 31.700 -0.084 0.000 0.901 562 Y N 0.421 120.666 120.300 -0.092 0.000 2.299 562 Y HA 0.043 4.594 4.550 0.002 0.000 0.335 562 Y C 2.107 177.943 175.900 -0.107 0.000 1.287 562 Y CA 0.091 58.150 58.100 -0.068 0.000 1.424 562 Y CB 0.089 38.507 38.460 -0.070 0.000 1.326 562 Y HN 0.403 nan 8.280 nan 0.000 0.567 563 E N 1.077 121.400 120.200 0.205 0.000 2.158 563 E HA -0.132 4.220 4.350 0.002 0.000 0.191 563 E C 1.567 178.236 176.600 0.115 0.000 0.982 563 E CA 0.951 57.432 56.400 0.135 0.000 0.823 563 E CB -0.451 29.340 29.700 0.153 0.000 0.766 563 E HN 0.598 nan 8.360 nan 0.000 0.468 564 F N 0.569 120.588 119.950 0.115 0.000 2.722 564 F HA 0.111 4.639 4.527 0.002 0.000 0.298 564 F C 0.442 176.298 175.800 0.093 0.000 1.175 564 F CA 0.723 58.769 58.000 0.076 0.000 1.462 564 F CB -0.188 38.830 39.000 0.029 0.000 1.111 564 F HN 0.030 nan 8.300 nan 0.000 0.592 565 N N 0.794 119.217 118.700 -0.462 0.000 2.550 565 N HA 0.072 4.813 4.740 0.002 0.000 0.277 565 N C -1.027 174.403 175.510 -0.134 0.000 1.595 565 N CA -0.582 52.294 53.050 -0.290 0.000 0.888 565 N CB -0.450 37.734 38.487 -0.506 0.000 1.424 565 N HN 0.590 nan 8.380 nan 0.000 0.501 566 R N -0.520 119.949 120.500 -0.053 0.000 2.404 566 R HA 0.614 4.956 4.340 0.002 0.000 0.291 566 R C -0.593 175.682 176.300 -0.042 0.000 1.025 566 R CA -0.727 55.337 56.100 -0.060 0.000 0.991 566 R CB 1.120 31.431 30.300 0.018 0.000 1.053 566 R HN -0.145 nan 8.270 nan 0.000 0.479 567 V N 5.515 125.246 119.914 -0.305 0.000 2.409 567 V HA 0.051 4.172 4.120 0.002 0.000 0.270 567 V C 0.520 176.650 176.094 0.059 0.000 1.019 567 V CA 0.192 62.237 62.300 -0.426 0.000 1.066 567 V CB -0.585 30.807 31.823 -0.720 0.000 1.021 567 V HN 0.623 nan 8.190 nan 0.000 0.476 568 I N 6.923 127.712 120.570 0.365 0.000 2.312 568 I HA 0.396 4.567 4.170 0.002 0.000 0.291 568 I C 0.351 176.739 176.117 0.451 0.000 1.031 568 I CA -0.185 61.349 61.300 0.389 0.000 1.293 568 I CB 0.719 38.940 38.000 0.368 0.000 1.403 568 I HN 0.558 nan 8.210 nan 0.000 0.484 569 I N 4.769 125.488 120.570 0.249 0.000 2.566 569 I HA 0.600 4.771 4.170 0.002 0.000 0.303 569 I C -2.563 173.613 176.117 0.097 0.000 0.983 569 I CA -2.623 58.769 61.300 0.152 0.000 1.235 569 I CB 0.876 38.940 38.000 0.107 0.000 1.386 569 I HN 0.226 nan 8.210 nan 0.000 0.494 570 P HA 0.086 nan 4.420 nan 0.000 0.268 570 P C -0.351 176.977 177.300 0.047 0.000 1.204 570 P CA -0.215 62.904 63.100 0.032 0.000 0.768 570 P CB 0.738 32.438 31.700 0.001 0.000 0.842 571 V N 4.768 124.711 119.914 0.049 0.000 2.539 571 V HA -0.146 3.975 4.120 0.002 0.000 0.300 571 V C 2.040 178.157 176.094 0.038 0.000 1.019 571 V CA 0.692 63.022 62.300 0.050 0.000 1.160 571 V CB -0.147 31.703 31.823 0.044 0.000 0.901 571 V HN 0.680 nan 8.190 nan 0.000 0.481 572 K N 4.915 125.340 120.400 0.041 0.000 2.001 572 K HA -0.122 4.200 4.320 0.002 0.000 0.214 572 K C 1.163 177.777 176.600 0.024 0.000 1.050 572 K CA 1.472 57.778 56.287 0.033 0.000 0.934 572 K CB 0.131 32.654 32.500 0.038 0.000 0.718 572 K HN 0.649 nan 8.250 nan 0.000 0.443 573 R N -0.923 119.593 120.500 0.026 0.000 2.764 573 R HA 0.245 4.587 4.340 0.002 0.000 0.270 573 R C -1.283 175.031 176.300 0.023 0.000 1.014 573 R CA 0.179 56.291 56.100 0.020 0.000 0.904 573 R CB 1.561 31.871 30.300 0.017 0.000 1.236 573 R HN 0.448 nan 8.270 nan 0.000 0.466 574 G N 3.073 111.884 108.800 0.019 0.000 3.688 574 G HA2 -0.268 3.693 3.960 0.002 0.000 0.378 574 G HA3 -0.268 3.693 3.960 0.002 0.000 0.378 574 G C -0.272 174.642 174.900 0.024 0.000 0.923 574 G CA 0.352 45.463 45.100 0.019 0.000 1.281 574 G HN 0.676 nan 8.290 nan 0.000 0.567 575 E N 2.274 122.487 120.200 0.022 0.000 2.502 575 E HA 0.253 4.605 4.350 0.002 0.000 0.261 575 E C 0.887 177.502 176.600 0.026 0.000 0.974 575 E CA 1.138 57.553 56.400 0.025 0.000 0.936 575 E CB 0.606 30.318 29.700 0.021 0.000 0.926 575 E HN 0.973 nan 8.360 nan 0.000 0.459 576 E N 2.603 122.821 120.200 0.030 0.000 0.457 576 E HA 0.023 4.374 4.350 0.002 0.000 0.133 576 E C -0.895 175.725 176.600 0.035 0.000 2.523 576 E CA -0.690 55.727 56.400 0.029 0.000 1.503 576 E CB 0.175 29.892 29.700 0.029 0.000 0.432 576 E HN 0.451 nan 8.360 nan 0.000 0.905 577 N N -0.775 117.949 118.700 0.040 0.000 3.063 577 N HA 0.324 5.065 4.740 0.002 0.000 0.242 577 N C -1.839 173.709 175.510 0.063 0.000 1.146 577 N CA 0.544 53.624 53.050 0.050 0.000 0.974 577 N CB 2.147 40.654 38.487 0.034 0.000 1.584 577 N HN 0.522 nan 8.380 nan 0.000 0.636 578 T N 1.711 116.315 114.554 0.083 0.000 5.129 578 T HA 0.036 4.387 4.350 0.002 0.000 0.292 578 T C -1.072 173.692 174.700 0.106 0.000 0.917 578 T CA -0.237 61.921 62.100 0.096 0.000 0.783 578 T CB -0.437 68.475 68.868 0.074 0.000 0.720 578 T HN 0.653 nan 8.240 nan 0.000 0.340 579 D N 0.237 120.717 120.400 0.133 0.000 2.501 579 D HA 0.135 4.776 4.640 0.002 0.000 0.224 579 D C 0.046 176.457 176.300 0.184 0.000 1.202 579 D CA -0.275 53.807 54.000 0.136 0.000 0.829 579 D CB 0.027 40.903 40.800 0.127 0.000 1.023 579 D HN 0.501 nan 8.370 nan 0.000 0.499 580 Y N 1.845 122.170 120.300 0.041 0.000 2.360 580 Y HA 0.467 5.019 4.550 0.004 0.000 0.337 580 Y C -0.903 175.001 175.900 0.007 0.000 1.039 580 Y CA -1.092 57.022 58.100 0.024 0.000 1.109 580 Y CB 1.672 40.141 38.460 0.013 0.000 1.201 580 Y HN -0.022 nan 8.280 nan 0.000 0.458 581 V N 3.661 123.070 119.914 -0.842 0.000 2.612 581 V HA 0.388 4.509 4.120 0.002 0.000 0.301 581 V C -0.839 174.698 176.094 -0.927 0.000 1.059 581 V CA -1.164 60.682 62.300 -0.756 0.000 0.886 581 V CB 1.645 33.284 31.823 -0.306 0.000 1.007 581 V HN 0.883 nan 8.190 nan 0.000 0.426 582 N N 3.543 121.748 118.700 -0.824 0.000 2.484 582 N HA 0.477 5.218 4.740 0.002 0.000 0.295 582 N C -0.181 175.147 175.510 -0.303 0.000 1.240 582 N CA 1.076 53.863 53.050 -0.439 0.000 1.085 582 N CB 0.360 38.717 38.487 -0.216 0.000 1.465 582 N HN 1.308 nan 8.380 nan 0.000 0.496 583 A N 1.468 124.109 122.820 -0.298 0.000 2.604 583 A HA 0.679 5.000 4.320 0.002 0.000 0.295 583 A C -0.978 176.424 177.584 -0.303 0.000 1.067 583 A CA -0.661 51.211 52.037 -0.275 0.000 0.683 583 A CB 1.257 20.078 19.000 -0.298 0.000 1.281 583 A HN 0.346 nan 8.150 nan 0.000 0.407 584 S N 0.046 115.567 115.700 -0.297 0.000 2.548 584 S HA 0.724 5.195 4.470 0.002 0.000 0.286 584 S C -1.247 173.171 174.600 -0.304 0.000 1.098 584 S CA -0.307 57.724 58.200 -0.281 0.000 0.930 584 S CB 0.867 63.959 63.200 -0.179 0.000 1.070 584 S HN 0.466 nan 8.310 nan 0.000 0.480 585 F N 2.904 122.742 119.950 -0.186 0.000 2.421 585 F HA 0.420 4.948 4.527 0.002 0.000 0.358 585 F C 0.147 175.901 175.800 -0.077 0.000 1.115 585 F CA -0.597 57.299 58.000 -0.173 0.000 1.160 585 F CB 0.376 39.224 39.000 -0.254 0.000 1.123 585 F HN 0.263 nan 8.300 nan 0.000 0.508 586 I N 3.429 124.119 120.570 0.199 0.000 2.562 586 I HA 0.256 4.427 4.170 0.002 0.000 0.301 586 I C -0.147 176.104 176.117 0.224 0.000 1.003 586 I CA -0.951 60.474 61.300 0.208 0.000 1.127 586 I CB 1.572 39.714 38.000 0.236 0.000 1.304 586 I HN 0.379 nan 8.210 nan 0.000 0.446 587 D N 3.527 124.033 120.400 0.176 0.000 2.302 587 D HA 0.430 5.071 4.640 0.002 0.000 0.248 587 D C 0.526 176.944 176.300 0.196 0.000 1.094 587 D CA 0.046 54.111 54.000 0.109 0.000 0.897 587 D CB 1.880 42.721 40.800 0.069 0.000 1.200 587 D HN 0.739 nan 8.370 nan 0.000 0.429 588 G N -0.015 108.814 108.800 0.048 0.000 2.782 588 G HA2 0.182 4.144 3.960 0.002 0.000 0.201 588 G HA3 0.182 4.144 3.960 0.002 0.000 0.201 588 G C -1.040 173.947 174.900 0.145 0.000 1.374 588 G CA -0.403 44.776 45.100 0.133 0.000 1.039 588 G HN 0.436 nan 8.290 nan 0.000 0.576 589 Y N 1.471 121.777 120.300 0.009 0.000 2.486 589 Y HA 0.353 4.904 4.550 0.002 0.000 0.348 589 Y C 1.349 177.228 175.900 -0.035 0.000 1.000 589 Y CA -0.523 57.568 58.100 -0.015 0.000 1.253 589 Y CB 0.015 38.457 38.460 -0.029 0.000 1.140 589 Y HN 0.584 nan 8.280 nan 0.000 0.526 590 R N 3.664 123.898 120.500 -0.444 0.000 3.502 590 R HA -0.293 4.049 4.340 0.002 0.000 0.266 590 R C -0.707 175.451 176.300 -0.236 0.000 1.077 590 R CA 1.234 57.081 56.100 -0.422 0.000 0.718 590 R CB -1.413 28.484 30.300 -0.672 0.000 1.120 590 R HN 0.840 nan 8.270 nan 0.000 0.457 591 Q N 0.729 120.438 119.800 -0.151 0.000 2.280 591 Q HA 0.197 4.538 4.340 0.002 0.000 0.259 591 Q C -1.153 174.782 176.000 -0.108 0.000 0.964 591 Q CA -0.889 54.839 55.803 -0.126 0.000 0.844 591 Q CB 1.476 30.136 28.738 -0.130 0.000 1.334 591 Q HN -0.100 nan 8.270 nan 0.000 0.423 592 K N 3.156 123.495 120.400 -0.102 0.000 2.322 592 K HA 0.118 4.439 4.320 0.002 0.000 0.283 592 K C -0.643 175.886 176.600 -0.118 0.000 1.042 592 K CA 0.112 56.345 56.287 -0.090 0.000 0.958 592 K CB 0.518 32.964 32.500 -0.090 0.000 0.984 592 K HN 0.758 nan 8.250 nan 0.000 0.473 593 D N 1.626 121.979 120.400 -0.078 0.000 2.689 593 D HA -0.141 4.500 4.640 0.002 0.000 0.237 593 D C 0.237 176.491 176.300 -0.077 0.000 1.148 593 D CA 0.664 54.636 54.000 -0.047 0.000 0.656 593 D CB -1.196 39.451 40.800 -0.256 0.000 1.050 593 D HN 0.428 nan 8.370 nan 0.000 0.426 594 S N -1.359 114.206 115.700 -0.225 0.000 2.453 594 S HA -0.059 4.412 4.470 0.002 0.000 0.231 594 S C 0.433 174.688 174.600 -0.574 0.000 1.005 594 S CA 0.734 58.629 58.200 -0.508 0.000 0.949 594 S CB 0.182 62.834 63.200 -0.913 0.000 0.774 594 S HN 0.419 nan 8.310 nan 0.000 0.510 595 Y N -0.697 119.653 120.300 0.084 0.000 2.545 595 Y HA 0.603 5.154 4.550 0.002 0.000 0.348 595 Y C -0.405 175.500 175.900 0.009 0.000 1.002 595 Y CA -1.177 56.959 58.100 0.060 0.000 1.039 595 Y CB 0.985 39.481 38.460 0.061 0.000 1.271 595 Y HN -0.164 nan 8.280 nan 0.000 0.467 596 I N 2.509 123.133 120.570 0.090 0.000 2.359 596 I HA 0.462 4.634 4.170 0.002 0.000 0.284 596 I C -0.302 175.768 176.117 -0.078 0.000 1.018 596 I CA -0.806 60.406 61.300 -0.147 0.000 1.173 596 I CB 1.121 38.949 38.000 -0.287 0.000 1.326 596 I HN 0.808 nan 8.210 nan 0.000 0.462 597 A N 5.251 128.020 122.820 -0.085 0.000 2.539 597 A HA 0.447 4.769 4.320 0.002 0.000 0.306 597 A C 0.201 177.716 177.584 -0.115 0.000 1.392 597 A CA 0.023 52.016 52.037 -0.074 0.000 1.060 597 A CB 0.173 19.136 19.000 -0.062 0.000 1.134 597 A HN 0.627 nan 8.150 nan 0.000 0.542 598 S N 2.093 117.744 115.700 -0.081 0.000 2.664 598 S HA 0.570 5.041 4.470 0.002 0.000 0.304 598 S C -0.014 174.523 174.600 -0.105 0.000 1.099 598 S CA -0.660 57.481 58.200 -0.098 0.000 1.003 598 S CB 0.965 64.148 63.200 -0.028 0.000 1.092 598 S HN 0.825 nan 8.310 nan 0.000 0.525 599 Q N 1.344 121.036 119.800 -0.180 0.000 2.256 599 Q HA 0.614 4.955 4.340 0.002 0.000 0.232 599 Q C 0.440 176.222 176.000 -0.363 0.000 0.965 599 Q CA -0.911 54.769 55.803 -0.205 0.000 0.908 599 Q CB 0.182 28.799 28.738 -0.202 0.000 1.209 599 Q HN 0.680 nan 8.270 nan 0.000 0.489 600 G N 2.170 110.761 108.800 -0.348 0.000 2.361 600 G HA2 0.277 4.239 3.960 0.002 0.000 0.260 600 G HA3 0.277 4.239 3.960 0.002 0.000 0.260 600 G C -2.198 172.319 174.900 -0.638 0.000 1.261 600 G CA -1.101 43.629 45.100 -0.616 0.000 0.897 600 G HN 0.560 nan 8.290 nan 0.000 0.499 601 P HA -0.036 nan 4.420 nan 0.000 0.263 601 P C 0.102 177.162 177.300 -0.399 0.000 1.175 601 P CA 0.278 62.932 63.100 -0.743 0.000 0.761 601 P CB 1.069 32.134 31.700 -1.058 0.000 0.794 602 L N 3.444 124.463 121.223 -0.340 0.000 2.421 602 L HA 0.194 4.535 4.340 0.002 0.000 0.263 602 L C 2.382 179.159 176.870 -0.155 0.000 1.122 602 L CA -0.839 53.869 54.840 -0.221 0.000 0.804 602 L CB 0.460 42.342 42.059 -0.296 0.000 1.150 602 L HN 0.367 nan 8.230 nan 0.000 0.457 603 L N 1.431 122.664 121.223 0.017 0.000 1.991 603 L HA -0.299 4.043 4.340 0.002 0.000 0.221 603 L C 2.256 179.177 176.870 0.086 0.000 1.079 603 L CA 1.591 56.474 54.840 0.072 0.000 0.778 603 L CB -0.557 41.576 42.059 0.124 0.000 0.893 603 L HN 0.796 nan 8.230 nan 0.000 0.437 604 H N -1.498 117.569 119.070 -0.005 0.000 2.572 604 H HA 0.039 4.596 4.556 0.002 0.000 0.278 604 H C 0.888 176.220 175.328 0.006 0.000 1.050 604 H CA 1.067 57.122 56.048 0.012 0.000 1.168 604 H CB -0.708 29.062 29.762 0.013 0.000 1.316 604 H HN 0.440 nan 8.280 nan 0.000 0.610 605 T N -3.050 111.345 114.554 -0.264 0.000 3.332 605 T HA 0.298 4.650 4.350 0.002 0.000 0.304 605 T C 1.434 176.048 174.700 -0.144 0.000 0.971 605 T CA -0.350 61.608 62.100 -0.236 0.000 0.954 605 T CB -0.696 67.945 68.868 -0.378 0.000 1.175 605 T HN 0.198 nan 8.240 nan 0.000 0.519 606 I N 1.539 122.050 120.570 -0.099 0.000 2.353 606 I HA -0.047 4.125 4.170 0.002 0.000 0.248 606 I C 2.662 178.817 176.117 0.063 0.000 1.119 606 I CA 1.692 62.935 61.300 -0.095 0.000 1.417 606 I CB -0.110 37.791 38.000 -0.165 0.000 1.078 606 I HN 0.415 nan 8.210 nan 0.000 0.421 607 E N 1.462 121.733 120.200 0.119 0.000 2.047 607 E HA -0.260 4.092 4.350 0.002 0.000 0.191 607 E C 1.662 178.384 176.600 0.203 0.000 0.987 607 E CA 1.704 58.243 56.400 0.231 0.000 0.799 607 E CB 0.012 29.833 29.700 0.202 0.000 0.752 607 E HN 0.328 nan 8.360 nan 0.000 0.449 608 D N 0.179 120.645 120.400 0.109 0.000 2.116 608 D HA -0.204 4.438 4.640 0.002 0.000 0.193 608 D C 1.636 177.978 176.300 0.070 0.000 0.998 608 D CA 1.152 55.194 54.000 0.069 0.000 0.836 608 D CB -0.567 40.235 40.800 0.004 0.000 0.951 608 D HN 0.260 nan 8.370 nan 0.000 0.449 609 F N -0.336 119.516 119.950 -0.164 0.000 2.154 609 F HA -0.183 4.346 4.527 0.002 0.000 0.301 609 F C 2.034 177.703 175.800 -0.218 0.000 1.087 609 F CA 1.398 59.212 58.000 -0.310 0.000 1.274 609 F CB -0.538 38.132 39.000 -0.549 0.000 1.009 609 F HN 0.037 nan 8.300 nan 0.000 0.485 610 W N -0.010 121.231 121.300 -0.097 0.000 2.476 610 W HA 0.025 4.686 4.660 0.002 0.000 0.281 610 W C 2.733 179.255 176.519 0.004 0.000 1.230 610 W CA 0.579 57.870 57.345 -0.090 0.000 1.287 610 W CB -0.248 29.232 29.460 0.034 0.000 1.108 610 W HN -0.212 nan 8.180 nan 0.000 0.567 611 R N 0.283 120.944 120.500 0.268 0.000 2.189 611 R HA -0.101 4.240 4.340 0.002 0.000 0.218 611 R C 2.166 178.558 176.300 0.153 0.000 1.074 611 R CA 1.048 57.266 56.100 0.197 0.000 0.991 611 R CB -0.306 30.068 30.300 0.124 0.000 0.883 611 R HN 0.197 nan 8.270 nan 0.000 0.457 612 M N 0.130 119.783 119.600 0.088 0.000 2.098 612 M HA -0.115 4.366 4.480 0.002 0.000 0.262 612 M C 1.806 178.167 176.300 0.101 0.000 1.072 612 M CA 1.661 57.014 55.300 0.088 0.000 1.133 612 M CB -0.005 32.586 32.600 -0.015 0.000 1.344 612 M HN 0.145 nan 8.290 nan 0.000 0.414 613 I N -0.498 120.045 120.570 -0.043 0.000 2.226 613 I HA -0.339 3.832 4.170 0.002 0.000 0.245 613 I C 2.408 178.584 176.117 0.098 0.000 1.100 613 I CA 1.375 62.652 61.300 -0.037 0.000 1.374 613 I CB -0.658 37.230 38.000 -0.188 0.000 1.057 613 I HN 0.646 nan 8.210 nan 0.000 0.413 614 W N 1.956 123.288 121.300 0.054 0.000 2.388 614 W HA -0.162 4.499 4.660 0.002 0.000 0.294 614 W C 2.364 178.841 176.519 -0.071 0.000 1.212 614 W CA 1.273 58.629 57.345 0.018 0.000 1.271 614 W CB -0.078 29.397 29.460 0.026 0.000 1.126 614 W HN 0.152 nan 8.180 nan 0.000 0.535 615 E N -0.163 120.039 120.200 0.003 0.000 2.038 615 E HA -0.227 4.125 4.350 0.002 0.000 0.195 615 E C 0.997 177.279 176.600 -0.531 0.000 1.000 615 E CA 1.600 57.812 56.400 -0.314 0.000 0.803 615 E CB -1.019 28.399 29.700 -0.469 0.000 0.750 615 E HN 0.363 nan 8.360 nan 0.000 0.448 616 W N 1.185 122.477 121.300 -0.015 0.000 3.314 616 W HA 0.209 4.870 4.660 0.002 0.000 0.419 616 W C 0.373 176.836 176.519 -0.093 0.000 1.021 616 W CA -0.401 56.949 57.345 0.009 0.000 1.935 616 W CB -0.023 29.521 29.460 0.141 0.000 1.008 616 W HN -0.012 nan 8.180 nan 0.000 0.803 617 K N 0.090 120.397 120.400 -0.155 0.000 2.948 617 K HA -0.271 4.050 4.320 0.002 0.000 0.253 617 K C 0.649 177.056 176.600 -0.322 0.000 0.970 617 K CA 0.694 56.737 56.287 -0.407 0.000 0.716 617 K CB -1.456 30.729 32.500 -0.526 0.000 1.249 617 K HN 0.149 nan 8.250 nan 0.000 0.483 618 S N -0.684 114.959 115.700 -0.095 0.000 2.549 618 S HA 0.124 4.595 4.470 0.002 0.000 0.283 618 S C 1.071 175.654 174.600 -0.028 0.000 1.320 618 S CA -0.417 57.780 58.200 -0.006 0.000 1.058 618 S CB 0.637 63.852 63.200 0.024 0.000 0.882 618 S HN 0.383 nan 8.310 nan 0.000 0.498 619 C N 3.350 122.677 119.300 0.044 0.000 3.392 619 C HA 0.412 4.873 4.460 0.002 0.000 0.301 619 C C 0.507 175.570 174.990 0.121 0.000 1.354 619 C CA -0.554 58.505 59.018 0.069 0.000 1.732 619 C CB -1.029 26.765 27.740 0.089 0.000 2.269 619 C HN 0.737 nan 8.230 nan 0.000 0.673 620 S N 0.842 116.633 115.700 0.151 0.000 2.513 620 S HA 0.774 5.245 4.470 0.002 0.000 0.299 620 S C -0.816 173.878 174.600 0.157 0.000 1.087 620 S CA -0.195 58.143 58.200 0.229 0.000 1.012 620 S CB 1.536 64.936 63.200 0.333 0.000 1.044 620 S HN 0.263 nan 8.310 nan 0.000 0.485 621 I N 2.154 122.817 120.570 0.154 0.000 2.534 621 I HA 0.386 4.557 4.170 0.002 0.000 0.288 621 I C -1.216 174.947 176.117 0.077 0.000 1.077 621 I CA -0.896 60.450 61.300 0.076 0.000 1.051 621 I CB 2.047 40.086 38.000 0.064 0.000 1.234 621 I HN 0.278 nan 8.210 nan 0.000 0.425 622 V N 6.578 126.439 119.914 -0.088 0.000 2.334 622 V HA 0.359 4.480 4.120 0.002 0.000 0.281 622 V C -0.019 175.783 176.094 -0.487 0.000 1.016 622 V CA -0.445 61.691 62.300 -0.273 0.000 0.832 622 V CB 1.561 32.984 31.823 -0.666 0.000 0.999 622 V HN 0.725 nan 8.190 nan 0.000 0.439 623 M N 5.836 125.187 119.600 -0.415 0.000 2.111 623 M HA 0.435 4.916 4.480 0.002 0.000 0.351 623 M C -0.134 176.002 176.300 -0.274 0.000 1.214 623 M CA -0.211 54.727 55.300 -0.602 0.000 1.120 623 M CB 0.437 32.713 32.600 -0.541 0.000 1.443 623 M HN 0.594 nan 8.290 nan 0.000 0.429 624 L N 3.972 125.008 121.223 -0.313 0.000 2.783 624 L HA 0.289 4.630 4.340 0.002 0.000 0.236 624 L C 0.359 177.210 176.870 -0.032 0.000 1.225 624 L CA -0.042 54.749 54.840 -0.082 0.000 1.026 624 L CB -0.181 41.764 42.059 -0.190 0.000 1.314 624 L HN 0.680 nan 8.230 nan 0.000 0.489 625 T N -1.518 113.039 114.554 0.005 0.000 2.792 625 T HA 0.383 4.734 4.350 0.002 0.000 0.303 625 T C -1.415 173.392 174.700 0.178 0.000 1.310 625 T CA -0.476 61.654 62.100 0.050 0.000 1.007 625 T CB 2.252 71.120 68.868 -0.000 0.000 1.335 625 T HN -0.071 nan 8.240 nan 0.000 0.504 626 E N 0.946 121.253 120.200 0.178 0.000 2.214 626 E HA 0.511 4.863 4.350 0.002 0.000 0.274 626 E C 1.033 177.747 176.600 0.189 0.000 0.977 626 E CA -0.444 56.109 56.400 0.255 0.000 0.827 626 E CB 1.091 30.903 29.700 0.185 0.000 1.130 626 E HN 0.537 nan 8.360 nan 0.000 0.394 627 L N 0.947 122.308 121.223 0.229 0.000 2.079 627 L HA -0.062 4.279 4.340 0.002 0.000 0.210 627 L C 0.703 177.630 176.870 0.095 0.000 1.081 627 L CA 1.166 56.103 54.840 0.161 0.000 0.752 627 L CB -0.100 42.062 42.059 0.172 0.000 0.896 627 L HN 0.507 nan 8.230 nan 0.000 0.433 628 E N -0.183 120.074 120.200 0.095 0.000 2.199 628 E HA 0.407 4.759 4.350 0.002 0.000 0.269 628 E C -0.939 175.694 176.600 0.056 0.000 0.899 628 E CA -0.355 56.081 56.400 0.060 0.000 0.772 628 E CB 1.473 31.204 29.700 0.052 0.000 1.155 628 E HN 0.033 nan 8.360 nan 0.000 0.408 629 E N 2.514 122.735 120.200 0.035 0.000 2.363 629 E HA 0.261 4.612 4.350 0.002 0.000 0.281 629 E C -0.770 175.840 176.600 0.017 0.000 0.953 629 E CA -0.632 55.786 56.400 0.029 0.000 0.778 629 E CB 1.260 30.976 29.700 0.025 0.000 1.220 629 E HN 0.558 nan 8.360 nan 0.000 0.431 630 R N 1.005 121.517 120.500 0.019 0.000 3.701 630 R HA -0.318 4.024 4.340 0.002 0.000 0.276 630 R C 0.670 176.976 176.300 0.010 0.000 1.150 630 R CA 1.084 57.192 56.100 0.014 0.000 0.763 630 R CB -1.428 28.878 30.300 0.010 0.000 1.147 630 R HN 0.991 nan 8.270 nan 0.000 0.489 631 G N -1.142 107.665 108.800 0.011 0.000 2.184 631 G HA2 -0.268 3.693 3.960 0.002 0.000 0.206 631 G HA3 -0.268 3.693 3.960 0.002 0.000 0.206 631 G C -0.116 174.788 174.900 0.006 0.000 0.995 631 G CA 0.330 45.435 45.100 0.008 0.000 0.651 631 G HN 0.507 nan 8.290 nan 0.000 0.511 632 Q N -0.359 119.444 119.800 0.006 0.000 2.683 632 Q HA 0.656 4.997 4.340 0.002 0.000 0.302 632 Q C -1.108 174.895 176.000 0.006 0.000 1.042 632 Q CA -0.977 54.828 55.803 0.003 0.000 0.773 632 Q CB 1.332 30.068 28.738 -0.004 0.000 1.508 632 Q HN 0.235 nan 8.270 nan 0.000 0.459 633 E N 0.562 120.764 120.200 0.003 0.000 2.289 633 E HA 0.111 4.462 4.350 0.002 0.000 0.278 633 E C -0.486 176.113 176.600 -0.002 0.000 1.032 633 E CA 0.004 56.408 56.400 0.006 0.000 0.854 633 E CB 0.817 30.519 29.700 0.004 0.000 1.046 633 E HN 0.498 nan 8.360 nan 0.000 0.409 634 K N 2.953 123.357 120.400 0.007 0.000 2.478 634 K HA 0.211 4.533 4.320 0.002 0.000 0.205 634 K C -1.279 175.317 176.600 -0.007 0.000 1.033 634 K CA -0.126 56.157 56.287 -0.006 0.000 1.091 634 K CB 0.391 32.892 32.500 0.001 0.000 0.844 634 K HN 0.507 nan 8.250 nan 0.000 0.507 635 C N -0.527 118.770 119.300 -0.006 0.000 2.801 635 C HA 0.448 4.909 4.460 0.002 0.000 0.352 635 C C -1.666 173.329 174.990 0.008 0.000 1.122 635 C CA -0.795 58.211 59.018 -0.020 0.000 1.062 635 C CB 0.257 28.028 27.740 0.051 0.000 1.367 635 C HN 0.403 nan 8.230 nan 0.000 0.544 636 A N 3.352 126.160 122.820 -0.020 0.000 2.312 636 A HA 0.722 5.043 4.320 0.002 0.000 0.326 636 A C -0.360 177.247 177.584 0.039 0.000 1.172 636 A CA -0.210 51.823 52.037 -0.006 0.000 0.821 636 A CB 0.891 19.872 19.000 -0.032 0.000 1.166 636 A HN 1.104 nan 8.150 nan 0.000 0.493 637 Q N 1.084 120.823 119.800 -0.102 0.000 2.271 637 Q HA 0.235 4.577 4.340 0.002 0.000 0.273 637 Q C -0.619 175.266 176.000 -0.192 0.000 1.051 637 Q CA 0.634 56.192 55.803 -0.408 0.000 0.901 637 Q CB -0.005 28.337 28.738 -0.661 0.000 1.174 637 Q HN 0.783 nan 8.270 nan 0.000 0.385 638 Y N 2.352 122.691 120.300 0.064 0.000 2.682 638 Y HA 0.405 4.956 4.550 0.003 0.000 0.251 638 Y C -1.227 175.087 175.900 0.690 0.000 1.172 638 Y CA -1.346 56.900 58.100 0.242 0.000 1.186 638 Y CB -0.322 38.199 38.460 0.102 0.000 1.216 638 Y HN 0.515 nan 8.280 nan 0.000 0.540 639 W N -0.425 120.917 121.300 0.071 0.000 3.033 639 W HA 0.863 5.524 4.660 0.002 0.000 0.336 639 W C -3.452 173.152 176.519 0.142 0.000 1.173 639 W CA -3.093 54.373 57.345 0.202 0.000 1.185 639 W CB 0.900 30.380 29.460 0.034 0.000 1.425 639 W HN -0.299 nan 8.180 nan 0.000 0.536 640 P HA 0.202 nan 4.420 nan 0.000 0.280 640 P C 0.344 177.699 177.300 0.092 0.000 1.244 640 P CA -0.111 63.018 63.100 0.049 0.000 0.784 640 P CB 1.719 33.476 31.700 0.095 0.000 0.913 641 S N 0.975 116.657 115.700 -0.031 0.000 2.562 641 S HA -0.034 4.437 4.470 0.002 0.000 0.221 641 S C 0.892 175.550 174.600 0.096 0.000 0.975 641 S CA 0.720 58.963 58.200 0.071 0.000 0.918 641 S CB -0.262 62.932 63.200 -0.009 0.000 0.772 641 S HN 0.613 nan 8.310 nan 0.000 0.531 642 D N -2.061 118.380 120.400 0.069 0.000 1.921 642 D HA 0.104 4.746 4.640 0.002 0.000 0.470 642 D C 1.084 177.412 176.300 0.047 0.000 0.957 642 D CA 0.832 54.867 54.000 0.058 0.000 0.974 642 D CB 0.318 41.138 40.800 0.033 0.000 1.682 642 D HN 0.401 nan 8.370 nan 0.000 0.528 643 G N 0.650 109.469 108.800 0.033 0.000 2.610 643 G HA2 0.413 4.374 3.960 0.002 0.000 0.171 643 G HA3 0.413 4.374 3.960 0.002 0.000 0.171 643 G C -0.461 174.444 174.900 0.009 0.000 1.281 643 G CA 0.054 45.166 45.100 0.020 0.000 0.691 643 G HN 0.073 nan 8.290 nan 0.000 0.691 644 L N 0.876 122.088 121.223 -0.019 0.000 2.526 644 L HA 0.699 5.040 4.340 0.002 0.000 0.263 644 L C -1.469 175.345 176.870 -0.093 0.000 0.943 644 L CA -0.806 54.003 54.840 -0.051 0.000 0.859 644 L CB 2.857 44.878 42.059 -0.064 0.000 1.313 644 L HN 0.068 nan 8.230 nan 0.000 0.406 645 V N 1.143 120.973 119.914 -0.141 0.000 2.808 645 V HA 0.647 4.769 4.120 0.002 0.000 0.308 645 V C -0.665 175.124 176.094 -0.508 0.000 1.099 645 V CA -0.428 61.710 62.300 -0.271 0.000 0.920 645 V CB 2.325 34.048 31.823 -0.167 0.000 1.014 645 V HN 0.776 nan 8.190 nan 0.000 0.425 646 S N 2.246 117.519 115.700 -0.712 0.000 2.569 646 S HA 0.817 5.288 4.470 0.002 0.000 0.280 646 S C -1.790 172.240 174.600 -0.951 0.000 1.111 646 S CA -0.482 57.254 58.200 -0.773 0.000 0.887 646 S CB 1.703 64.681 63.200 -0.370 0.000 1.095 646 S HN 0.588 nan 8.310 nan 0.000 0.476 647 Y N 1.255 121.504 120.300 -0.085 0.000 2.426 647 Y HA 0.568 5.119 4.550 0.002 0.000 0.325 647 Y C 0.957 176.834 175.900 -0.038 0.000 0.989 647 Y CA -0.114 57.977 58.100 -0.015 0.000 1.284 647 Y CB 0.918 39.425 38.460 0.078 0.000 1.104 647 Y HN 1.038 nan 8.280 nan 0.000 0.481 648 G N 2.093 110.917 108.800 0.040 0.000 2.556 648 G HA2 -0.331 3.630 3.960 0.002 0.000 0.283 648 G HA3 -0.331 3.630 3.960 0.002 0.000 0.283 648 G C 0.538 175.403 174.900 -0.059 0.000 1.177 648 G CA 0.551 45.654 45.100 0.006 0.000 0.978 648 G HN 0.544 nan 8.290 nan 0.000 0.554 649 D N 1.020 121.374 120.400 -0.077 0.000 2.340 649 D HA 0.156 4.797 4.640 0.002 0.000 0.220 649 D C 1.105 177.267 176.300 -0.231 0.000 1.039 649 D CA 1.037 54.950 54.000 -0.146 0.000 0.866 649 D CB 0.052 40.763 40.800 -0.149 0.000 0.913 649 D HN 0.624 nan 8.370 nan 0.000 0.523 650 I N -1.222 119.224 120.570 -0.206 0.000 2.354 650 I HA 0.349 4.521 4.170 0.002 0.000 0.292 650 I C -0.429 175.513 176.117 -0.292 0.000 0.989 650 I CA -0.308 60.808 61.300 -0.305 0.000 1.188 650 I CB 2.035 39.881 38.000 -0.256 0.000 1.342 650 I HN -0.407 nan 8.210 nan 0.000 0.457 651 T N 6.068 120.434 114.554 -0.313 0.000 2.807 651 T HA 0.659 5.010 4.350 0.002 0.000 0.279 651 T C -0.435 174.112 174.700 -0.256 0.000 0.993 651 T CA -0.495 61.445 62.100 -0.266 0.000 0.970 651 T CB 1.619 70.366 68.868 -0.202 0.000 0.950 651 T HN 0.462 nan 8.240 nan 0.000 0.441 652 V N 3.201 122.979 119.914 -0.226 0.000 2.448 652 V HA 0.560 4.682 4.120 0.002 0.000 0.295 652 V C -0.110 175.970 176.094 -0.023 0.000 1.025 652 V CA -0.873 61.346 62.300 -0.136 0.000 0.859 652 V CB 1.677 33.428 31.823 -0.120 0.000 0.988 652 V HN 0.912 nan 8.190 nan 0.000 0.431 653 E N 4.339 124.549 120.200 0.017 0.000 2.199 653 E HA 0.389 4.741 4.350 0.002 0.000 0.265 653 E C -1.091 175.559 176.600 0.083 0.000 0.882 653 E CA -0.798 55.625 56.400 0.038 0.000 0.759 653 E CB 1.795 31.503 29.700 0.014 0.000 1.148 653 E HN 0.647 nan 8.360 nan 0.000 0.412 654 L N 5.893 127.178 121.223 0.104 0.000 2.485 654 L HA 0.137 4.478 4.340 0.002 0.000 0.279 654 L C 0.264 177.184 176.870 0.084 0.000 1.124 654 L CA 0.388 55.303 54.840 0.125 0.000 0.888 654 L CB 0.265 42.417 42.059 0.155 0.000 1.217 654 L HN 0.751 nan 8.230 nan 0.000 0.464 655 K N 4.132 124.577 120.400 0.075 0.000 2.128 655 K HA 0.137 4.459 4.320 0.002 0.000 0.202 655 K C 0.151 176.781 176.600 0.051 0.000 1.050 655 K CA 0.869 57.190 56.287 0.056 0.000 0.966 655 K CB 0.467 32.999 32.500 0.052 0.000 0.759 655 K HN 0.536 nan 8.250 nan 0.000 0.454 656 K N -0.127 120.305 120.400 0.053 0.000 2.536 656 K HA 0.353 4.674 4.320 0.002 0.000 0.269 656 K C -1.298 175.330 176.600 0.046 0.000 0.965 656 K CA -0.593 55.721 56.287 0.046 0.000 0.860 656 K CB 2.922 35.445 32.500 0.039 0.000 1.423 656 K HN -0.140 nan 8.250 nan 0.000 0.438 657 E N 1.384 121.610 120.200 0.043 0.000 2.335 657 E HA 0.227 4.578 4.350 0.002 0.000 0.280 657 E C -2.059 174.560 176.600 0.031 0.000 0.918 657 E CA -0.510 55.916 56.400 0.043 0.000 0.765 657 E CB 2.108 31.845 29.700 0.062 0.000 1.218 657 E HN 0.561 nan 8.360 nan 0.000 0.425 658 E N 3.263 123.477 120.200 0.023 0.000 2.304 658 E HA 0.197 4.548 4.350 0.002 0.000 0.277 658 E C -1.327 175.263 176.600 -0.017 0.000 0.898 658 E CA -0.661 55.743 56.400 0.006 0.000 0.764 658 E CB 1.266 30.971 29.700 0.008 0.000 1.216 658 E HN 0.239 nan 8.360 nan 0.000 0.419 659 E N 3.687 123.870 120.200 -0.028 0.000 1.998 659 E HA 0.202 4.554 4.350 0.002 0.000 0.257 659 E C -0.338 176.202 176.600 -0.099 0.000 1.038 659 E CA -0.258 56.114 56.400 -0.048 0.000 0.869 659 E CB 0.391 30.069 29.700 -0.037 0.000 1.135 659 E HN 0.480 nan 8.360 nan 0.000 0.430 660 C N 1.275 120.445 119.300 -0.217 0.000 2.640 660 C HA 0.030 4.492 4.460 0.002 0.000 0.330 660 C C 2.263 177.151 174.990 -0.170 0.000 1.416 660 C CA -0.430 58.409 59.018 -0.297 0.000 2.396 660 C CB 0.288 27.559 27.740 -0.781 0.000 2.330 660 C HN 0.669 nan 8.230 nan 0.000 0.704 661 E N 0.828 120.976 120.200 -0.086 0.000 2.017 661 E HA -0.149 4.202 4.350 0.002 0.000 0.193 661 E C 2.019 178.654 176.600 0.058 0.000 0.997 661 E CA 1.924 58.326 56.400 0.004 0.000 0.804 661 E CB -0.136 29.591 29.700 0.046 0.000 0.757 661 E HN 0.799 nan 8.360 nan 0.000 0.448 662 S N -0.767 115.034 115.700 0.168 0.000 2.575 662 S HA 0.080 4.552 4.470 0.002 0.000 0.215 662 S C -0.117 174.688 174.600 0.342 0.000 0.966 662 S CA -0.309 58.028 58.200 0.227 0.000 0.911 662 S CB -0.207 63.220 63.200 0.379 0.000 0.780 662 S HN 0.374 nan 8.310 nan 0.000 0.514 663 Y N -1.619 118.802 120.300 0.202 0.000 2.624 663 Y HA 0.718 5.269 4.550 0.002 0.000 0.334 663 Y C -1.145 174.870 175.900 0.192 0.000 1.155 663 Y CA -1.375 56.828 58.100 0.171 0.000 1.046 663 Y CB 0.529 39.171 38.460 0.304 0.000 1.316 663 Y HN -0.155 nan 8.280 nan 0.000 0.457 664 T N 2.530 117.210 114.554 0.210 0.000 2.794 664 T HA 0.581 4.932 4.350 0.002 0.000 0.280 664 T C -0.891 173.916 174.700 0.178 0.000 0.987 664 T CA -0.682 61.511 62.100 0.156 0.000 0.993 664 T CB 1.339 70.339 68.868 0.220 0.000 0.939 664 T HN 0.581 nan 8.240 nan 0.000 0.449 665 V N 5.093 125.069 119.914 0.104 0.000 2.350 665 V HA 0.445 4.567 4.120 0.002 0.000 0.276 665 V C 0.223 176.298 176.094 -0.033 0.000 1.028 665 V CA -0.768 61.558 62.300 0.043 0.000 0.860 665 V CB 0.709 32.598 31.823 0.109 0.000 0.990 665 V HN 0.721 nan 8.190 nan 0.000 0.453 666 R N 3.248 123.684 120.500 -0.106 0.000 2.393 666 R HA 0.460 4.801 4.340 0.002 0.000 0.315 666 R C -1.263 175.001 176.300 -0.059 0.000 0.952 666 R CA -0.667 55.397 56.100 -0.059 0.000 0.842 666 R CB 1.842 32.091 30.300 -0.085 0.000 1.163 666 R HN 0.632 nan 8.270 nan 0.000 0.450 667 D N 5.026 125.423 120.400 -0.006 0.000 2.317 667 D HA 0.241 4.882 4.640 0.002 0.000 0.234 667 D C -0.202 176.137 176.300 0.065 0.000 1.112 667 D CA -0.152 53.856 54.000 0.015 0.000 0.840 667 D CB 1.728 42.541 40.800 0.022 0.000 1.078 667 D HN 0.233 nan 8.370 nan 0.000 0.486 668 L N 2.011 123.292 121.223 0.096 0.000 2.329 668 L HA 0.409 4.751 4.340 0.002 0.000 0.279 668 L C -0.383 176.558 176.870 0.119 0.000 1.014 668 L CA -1.078 53.844 54.840 0.138 0.000 0.814 668 L CB 1.805 44.003 42.059 0.232 0.000 1.257 668 L HN 0.093 nan 8.230 nan 0.000 0.424 669 L N 4.647 125.925 121.223 0.092 0.000 2.272 669 L HA 0.409 4.750 4.340 0.002 0.000 0.284 669 L C -0.179 176.732 176.870 0.068 0.000 1.045 669 L CA -0.394 54.496 54.840 0.083 0.000 0.842 669 L CB 1.352 43.447 42.059 0.060 0.000 1.224 669 L HN 0.411 nan 8.230 nan 0.000 0.430 670 V N 1.742 121.725 119.914 0.115 0.000 2.465 670 V HA 0.761 4.882 4.120 0.002 0.000 0.279 670 V C 0.163 176.343 176.094 0.143 0.000 1.045 670 V CA -0.076 62.270 62.300 0.076 0.000 0.938 670 V CB 1.014 32.929 31.823 0.152 0.000 0.986 670 V HN 0.746 nan 8.190 nan 0.000 0.467 671 T N 4.186 118.678 114.554 -0.104 0.000 2.916 671 T HA 0.551 4.902 4.350 0.002 0.000 0.292 671 T C -0.149 174.228 174.700 -0.538 0.000 1.055 671 T CA -0.425 61.542 62.100 -0.222 0.000 1.009 671 T CB 2.157 70.951 68.868 -0.123 0.000 1.118 671 T HN 0.804 nan 8.240 nan 0.000 0.497 672 N N -0.050 118.245 118.700 -0.675 0.000 2.085 672 N HA 0.427 5.168 4.740 0.002 0.000 0.129 672 N C 0.342 175.633 175.510 -0.366 0.000 1.439 672 N CA -0.156 52.484 53.050 -0.684 0.000 1.090 672 N CB 0.116 37.907 38.487 -1.160 0.000 1.171 672 N HN 0.491 nan 8.380 nan 0.000 0.332 676 N N 3.172 121.860 118.700 -0.021 0.000 3.050 676 N HA 0.056 4.797 4.740 0.002 0.000 0.289 676 N C -0.293 175.235 175.510 0.031 0.000 1.209 676 N CA 0.106 53.158 53.050 0.003 0.000 1.154 676 N CB -0.187 38.289 38.487 -0.017 0.000 1.444 676 N HN 0.002 nan 8.380 nan 0.000 0.529 677 K N 0.014 120.445 120.400 0.052 0.000 2.815 677 K HA -0.255 4.066 4.320 0.002 0.000 0.155 677 K C -0.132 176.565 176.600 0.161 0.000 1.291 677 K CA 1.217 57.558 56.287 0.090 0.000 0.933 677 K CB -0.409 32.151 32.500 0.100 0.000 0.577 677 K HN 0.558 nan 8.250 nan 0.000 1.039 678 S N -0.394 115.419 115.700 0.188 0.000 2.721 678 S HA 0.651 5.122 4.470 0.002 0.000 0.296 678 S C -0.537 174.253 174.600 0.317 0.000 1.093 678 S CA -0.960 57.409 58.200 0.281 0.000 0.959 678 S CB 1.769 65.056 63.200 0.145 0.000 1.301 678 S HN 0.586 nan 8.310 nan 0.000 0.550 679 R N 0.412 121.063 120.500 0.252 0.000 2.736 679 R HA 0.167 4.508 4.340 0.002 0.000 0.250 679 R C -2.059 174.303 176.300 0.104 0.000 1.098 679 R CA -0.320 55.832 56.100 0.086 0.000 0.978 679 R CB 1.010 31.225 30.300 -0.142 0.000 1.263 679 R HN 0.734 nan 8.270 nan 0.000 0.460 680 Q N 4.283 124.121 119.800 0.064 0.000 2.256 680 Q HA 0.508 4.850 4.340 0.002 0.000 0.254 680 Q C -0.232 175.814 176.000 0.077 0.000 0.916 680 Q CA -0.323 55.526 55.803 0.077 0.000 0.932 680 Q CB 1.914 30.691 28.738 0.065 0.000 1.207 680 Q HN 0.410 nan 8.270 nan 0.000 0.426 681 I N 1.483 122.115 120.570 0.103 0.000 2.689 681 I HA 0.513 4.685 4.170 0.002 0.000 0.299 681 I C -0.550 175.604 176.117 0.062 0.000 1.059 681 I CA -0.972 60.394 61.300 0.110 0.000 1.055 681 I CB 2.371 40.492 38.000 0.201 0.000 1.243 681 I HN 0.437 nan 8.210 nan 0.000 0.425 682 R N 3.962 124.460 120.500 -0.004 0.000 2.451 682 R HA 0.279 4.621 4.340 0.002 0.000 0.307 682 R C -0.948 175.114 176.300 -0.397 0.000 0.965 682 R CA -0.477 55.501 56.100 -0.204 0.000 0.865 682 R CB 1.534 31.684 30.300 -0.249 0.000 1.174 682 R HN 0.619 nan 8.270 nan 0.000 0.455 683 Q N 4.816 124.402 119.800 -0.357 0.000 2.278 683 Q HA 0.227 4.568 4.340 0.002 0.000 0.257 683 Q C -1.377 174.343 176.000 -0.466 0.000 0.928 683 Q CA -0.419 55.200 55.803 -0.308 0.000 0.932 683 Q CB 0.772 29.409 28.738 -0.168 0.000 1.221 683 Q HN 0.507 nan 8.270 nan 0.000 0.434 684 F N 3.326 123.280 119.950 0.007 0.000 2.308 684 F HA 0.241 4.770 4.527 0.002 0.000 0.370 684 F C 0.049 175.870 175.800 0.034 0.000 1.100 684 F CA -0.605 57.434 58.000 0.065 0.000 1.108 684 F CB 0.823 39.804 39.000 -0.031 0.000 1.293 684 F HN 0.570 nan 8.300 nan 0.000 0.478 685 H N 4.073 123.176 119.070 0.056 0.000 2.690 685 H HA 0.240 4.797 4.556 0.002 0.000 0.289 685 H C -0.879 174.346 175.328 -0.172 0.000 1.089 685 H CA -0.864 55.108 56.048 -0.127 0.000 1.299 685 H CB 0.551 30.156 29.762 -0.261 0.000 1.405 685 H HN 0.495 nan 8.280 nan 0.000 0.463 686 F N 5.402 125.363 119.950 0.019 0.000 2.427 686 F HA 0.109 4.638 4.527 0.002 0.000 0.352 686 F C 0.237 175.934 175.800 -0.171 0.000 1.100 686 F CA -0.175 57.804 58.000 -0.035 0.000 1.191 686 F CB 0.661 39.705 39.000 0.073 0.000 1.128 686 F HN 0.692 nan 8.300 nan 0.000 0.533 687 H N 3.449 122.287 119.070 -0.387 0.000 2.755 687 H HA 0.192 4.750 4.556 0.002 0.000 0.273 687 H C 1.919 176.923 175.328 -0.540 0.000 1.055 687 H CA 0.718 56.561 56.048 -0.341 0.000 1.191 687 H CB 0.334 29.948 29.762 -0.247 0.000 1.536 687 H HN 0.814 nan 8.280 nan 0.000 0.529 688 G N -0.132 107.889 108.800 -1.299 0.000 2.598 688 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 688 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 688 G C 0.173 174.870 174.900 -0.340 0.000 1.131 688 G CA -0.134 44.335 45.100 -1.051 0.000 0.785 688 G HN 0.198 nan 8.290 nan 0.000 0.539 689 W N 2.645 123.782 121.300 -0.271 0.000 2.314 689 W HA 0.428 5.089 4.660 0.003 0.000 0.310 689 W C -2.326 174.184 176.519 -0.016 0.000 1.075 689 W CA -3.028 54.348 57.345 0.052 0.000 1.253 689 W CB 1.509 31.095 29.460 0.211 0.000 1.238 689 W HN -0.031 nan 8.180 nan 0.000 0.440 690 P HA 0.078 nan 4.420 nan 0.000 0.280 690 P C -0.805 176.648 177.300 0.255 0.000 1.244 690 P CA -0.003 63.217 63.100 0.200 0.000 0.784 690 P CB 1.344 33.108 31.700 0.106 0.000 0.913 691 E N 3.059 123.346 120.200 0.145 0.000 2.070 691 E HA 0.387 4.738 4.350 0.002 0.000 0.282 691 E C -1.081 175.573 176.600 0.089 0.000 1.104 691 E CA -0.500 55.959 56.400 0.098 0.000 0.876 691 E CB -0.267 29.459 29.700 0.043 0.000 1.055 691 E HN 0.239 nan 8.360 nan 0.000 0.401 692 V N 3.509 123.490 119.914 0.112 0.000 2.838 692 V HA 0.176 4.297 4.120 0.002 0.000 0.415 692 V C 0.147 176.309 176.094 0.114 0.000 0.682 692 V CA 0.008 62.363 62.300 0.092 0.000 1.944 692 V CB -0.703 31.156 31.823 0.061 0.000 2.451 692 V HN 1.223 nan 8.190 nan 0.000 0.482 693 G N 4.888 113.764 108.800 0.127 0.000 2.610 693 G HA2 0.264 4.226 3.960 0.002 0.000 0.304 693 G HA3 0.264 4.226 3.960 0.002 0.000 0.304 693 G C -1.148 173.836 174.900 0.140 0.000 1.309 693 G CA -0.377 44.785 45.100 0.103 0.000 0.906 693 G HN 1.507 nan 8.290 nan 0.000 0.521 694 I N 0.887 121.431 120.570 -0.042 0.000 2.740 694 I HA 0.456 4.628 4.170 0.002 0.000 0.303 694 I C -1.977 173.823 176.117 -0.528 0.000 1.044 694 I CA -2.406 58.640 61.300 -0.424 0.000 1.064 694 I CB 1.398 39.128 38.000 -0.449 0.000 1.249 694 I HN 0.409 nan 8.210 nan 0.000 0.433 695 P HA -0.018 nan 4.420 nan 0.000 0.258 695 P C 0.520 177.759 177.300 -0.102 0.000 1.187 695 P CA 0.247 63.116 63.100 -0.385 0.000 0.767 695 P CB 0.584 32.080 31.700 -0.341 0.000 0.770 696 S N 2.278 117.962 115.700 -0.027 0.000 2.894 696 S HA -0.028 4.444 4.470 0.002 0.000 0.231 696 S C 0.306 174.950 174.600 0.074 0.000 0.971 696 S CA -0.030 58.193 58.200 0.038 0.000 1.005 696 S CB -0.970 62.244 63.200 0.022 0.000 0.799 696 S HN 0.633 nan 8.310 nan 0.000 0.527 697 D N -2.574 117.899 120.400 0.120 0.000 2.769 697 D HA 0.166 4.807 4.640 0.002 0.000 0.219 697 D C 0.426 176.817 176.300 0.150 0.000 1.245 697 D CA -0.646 53.418 54.000 0.106 0.000 0.801 697 D CB 0.997 41.844 40.800 0.079 0.000 1.598 697 D HN 0.024 nan 8.370 nan 0.000 0.485 698 G N 0.770 109.597 108.800 0.046 0.000 2.838 698 G HA2 -0.142 3.820 3.960 0.002 0.000 0.210 698 G HA3 -0.142 3.820 3.960 0.002 0.000 0.210 698 G C 1.243 176.169 174.900 0.043 0.000 1.153 698 G CA 0.342 45.429 45.100 -0.022 0.000 0.778 698 G HN 0.556 nan 8.290 nan 0.000 0.539 699 K N 0.394 120.837 120.400 0.071 0.000 2.071 699 K HA -0.169 4.152 4.320 0.002 0.000 0.217 699 K C 2.452 179.137 176.600 0.143 0.000 1.054 699 K CA 2.013 58.356 56.287 0.093 0.000 0.937 699 K CB -0.555 32.000 32.500 0.092 0.000 0.719 699 K HN 0.230 nan 8.250 nan 0.000 0.454 700 G N 0.512 109.440 108.800 0.215 0.000 2.396 700 G HA2 -0.235 3.727 3.960 0.002 0.000 0.214 700 G HA3 -0.235 3.727 3.960 0.002 0.000 0.214 700 G C 1.364 176.424 174.900 0.266 0.000 1.166 700 G CA 0.766 46.065 45.100 0.331 0.000 0.793 700 G HN 0.337 nan 8.290 nan 0.000 0.533 701 M N 0.922 120.628 119.600 0.177 0.000 2.108 701 M HA 0.038 4.519 4.480 0.002 0.000 0.261 701 M C 2.274 178.517 176.300 -0.096 0.000 1.066 701 M CA 1.306 56.569 55.300 -0.060 0.000 1.107 701 M CB -0.510 32.105 32.600 0.025 0.000 1.356 701 M HN 0.219 nan 8.290 nan 0.000 0.406 702 I N 0.070 120.618 120.570 -0.036 0.000 2.286 702 I HA -0.319 3.852 4.170 0.002 0.000 0.248 702 I C 1.517 177.632 176.117 -0.003 0.000 1.115 702 I CA 1.277 62.558 61.300 -0.031 0.000 1.392 702 I CB -0.692 37.334 38.000 0.044 0.000 1.065 702 I HN 0.373 nan 8.210 nan 0.000 0.418 703 N N 0.557 119.288 118.700 0.051 0.000 2.354 703 N HA -0.039 4.702 4.740 0.002 0.000 0.179 703 N C 1.757 177.240 175.510 -0.045 0.000 1.021 703 N CA 0.772 53.873 53.050 0.087 0.000 0.887 703 N CB -0.051 38.567 38.487 0.219 0.000 0.974 703 N HN 0.350 nan 8.380 nan 0.000 0.437 704 I N -0.030 120.405 120.570 -0.225 0.000 2.876 704 I HA 0.027 4.199 4.170 0.002 0.000 0.264 704 I C 1.357 177.269 176.117 -0.343 0.000 1.204 704 I CA 0.507 61.450 61.300 -0.594 0.000 1.485 704 I CB 0.198 37.774 38.000 -0.707 0.000 1.103 704 I HN 0.043 nan 8.210 nan 0.000 0.446 705 I N 0.808 121.247 120.570 -0.219 0.000 2.353 705 I HA -0.203 3.969 4.170 0.002 0.000 0.248 705 I C 2.633 178.632 176.117 -0.196 0.000 1.119 705 I CA 1.183 62.328 61.300 -0.259 0.000 1.417 705 I CB -0.373 37.385 38.000 -0.404 0.000 1.078 705 I HN 0.246 nan 8.210 nan 0.000 0.421 706 A N 0.581 123.321 122.820 -0.134 0.000 1.968 706 A HA -0.031 4.290 4.320 0.002 0.000 0.217 706 A C 2.493 180.033 177.584 -0.072 0.000 1.169 706 A CA 1.487 53.489 52.037 -0.058 0.000 0.638 706 A CB -0.537 18.478 19.000 0.026 0.000 0.812 706 A HN 0.406 nan 8.150 nan 0.000 0.446 707 A N -0.484 122.247 122.820 -0.147 0.000 1.897 707 A HA 0.069 4.391 4.320 0.002 0.000 0.215 707 A C 2.171 179.531 177.584 -0.372 0.000 1.181 707 A CA 1.624 53.568 52.037 -0.154 0.000 0.620 707 A CB -0.760 18.170 19.000 -0.116 0.000 0.821 707 A HN 0.349 nan 8.150 nan 0.000 0.443 708 V N 0.238 119.777 119.914 -0.624 0.000 2.358 708 V HA -0.206 3.916 4.120 0.002 0.000 0.246 708 V C 2.253 178.277 176.094 -0.116 0.000 1.047 708 V CA 1.704 63.685 62.300 -0.530 0.000 1.035 708 V CB -0.759 30.879 31.823 -0.309 0.000 0.658 708 V HN 0.549 nan 8.190 nan 0.000 0.452 709 Q N 0.007 119.757 119.800 -0.083 0.000 2.515 709 Q HA -0.105 4.236 4.340 0.002 0.000 0.212 709 Q C 1.972 177.977 176.000 0.008 0.000 0.970 709 Q CA 0.835 56.626 55.803 -0.019 0.000 0.941 709 Q CB -0.016 28.699 28.738 -0.038 0.000 0.998 709 Q HN 0.698 nan 8.270 nan 0.000 0.518 710 K N 0.113 120.523 120.400 0.016 0.000 2.306 710 K HA 0.019 4.340 4.320 0.002 0.000 0.200 710 K C 1.837 178.494 176.600 0.094 0.000 1.083 710 K CA 0.028 56.348 56.287 0.056 0.000 0.959 710 K CB 0.352 32.891 32.500 0.066 0.000 0.994 710 K HN -0.056 nan 8.250 nan 0.000 0.492 711 Q N 0.770 120.656 119.800 0.144 0.000 2.172 711 Q HA -0.163 4.178 4.340 0.002 0.000 0.200 711 Q C 1.758 177.847 176.000 0.148 0.000 0.964 711 Q CA 1.347 57.265 55.803 0.192 0.000 0.855 711 Q CB 0.221 29.163 28.738 0.339 0.000 0.918 711 Q HN 0.244 nan 8.270 nan 0.000 0.444 712 Q N 0.684 120.561 119.800 0.128 0.000 2.439 712 Q HA -0.166 4.175 4.340 0.002 0.000 0.211 712 Q C 1.699 177.732 176.000 0.055 0.000 0.978 712 Q CA 1.263 57.124 55.803 0.096 0.000 0.897 712 Q CB -0.042 28.742 28.738 0.076 0.000 0.956 712 Q HN 0.438 nan 8.270 nan 0.000 0.483 713 Q N -0.035 119.799 119.800 0.056 0.000 1.916 713 Q HA -0.155 4.186 4.340 0.002 0.000 0.203 713 Q C 0.397 176.417 176.000 0.034 0.000 0.983 713 Q CA 1.029 56.853 55.803 0.036 0.000 0.846 713 Q CB -0.062 28.701 28.738 0.043 0.000 0.909 713 Q HN 0.373 nan 8.270 nan 0.000 0.427 714 Q N 0.412 120.245 119.800 0.055 0.000 2.566 714 Q HA 0.150 4.491 4.340 0.002 0.000 0.221 714 Q C -0.766 175.282 176.000 0.080 0.000 1.195 714 Q CA -0.093 55.743 55.803 0.056 0.000 0.967 714 Q CB 0.474 29.247 28.738 0.058 0.000 1.337 714 Q HN 0.320 nan 8.270 nan 0.000 0.553 715 S N 0.988 116.737 115.700 0.081 0.000 2.364 715 S HA 0.254 4.726 4.470 0.002 0.000 0.274 715 S C 0.506 175.205 174.600 0.165 0.000 1.016 715 S CA 0.211 58.505 58.200 0.156 0.000 1.332 715 S CB 1.224 64.539 63.200 0.191 0.000 1.056 715 S HN 0.778 nan 8.310 nan 0.000 0.525 716 G N 2.829 111.602 108.800 -0.046 0.000 2.145 716 G HA2 -0.188 3.774 3.960 0.002 0.000 0.145 716 G HA3 -0.188 3.774 3.960 0.002 0.000 0.145 716 G C -0.078 174.504 174.900 -0.530 0.000 1.017 716 G CA -0.003 44.942 45.100 -0.259 0.000 0.682 716 G HN 0.584 nan 8.290 nan 0.000 0.504 717 N N -0.466 118.059 118.700 -0.292 0.000 2.641 717 N HA -0.210 4.532 4.740 0.002 0.000 0.267 717 N C 0.008 175.328 175.510 -0.317 0.000 1.087 717 N CA 1.017 53.931 53.050 -0.226 0.000 0.731 717 N CB -0.861 37.523 38.487 -0.170 0.000 0.886 717 N HN 0.850 nan 8.380 nan 0.000 0.547 718 H N 0.097 119.170 119.070 0.005 0.000 2.595 718 H HA 0.487 5.044 4.556 0.002 0.000 0.346 718 H C -2.211 173.127 175.328 0.016 0.000 1.181 718 H CA -1.820 54.237 56.048 0.015 0.000 1.242 718 H CB 0.975 30.750 29.762 0.022 0.000 1.652 718 H HN 0.181 nan 8.280 nan 0.000 0.548 719 P HA -0.032 nan 4.420 nan 0.000 0.264 719 P C -0.526 176.843 177.300 0.115 0.000 1.183 719 P CA 0.621 63.791 63.100 0.117 0.000 0.763 719 P CB 0.412 32.228 31.700 0.195 0.000 0.807 720 I N 2.410 123.041 120.570 0.102 0.000 2.315 720 I HA 0.132 4.303 4.170 0.002 0.000 0.291 720 I C 0.473 176.669 176.117 0.132 0.000 1.006 720 I CA -0.245 61.147 61.300 0.153 0.000 1.265 720 I CB 0.929 39.079 38.000 0.250 0.000 1.387 720 I HN 0.155 nan 8.210 nan 0.000 0.475 721 T N 6.414 121.006 114.554 0.062 0.000 2.738 721 T HA 0.280 4.631 4.350 0.002 0.000 0.294 721 T C 0.030 174.725 174.700 -0.008 0.000 0.914 721 T CA -0.287 61.816 62.100 0.005 0.000 1.052 721 T CB 0.334 69.154 68.868 -0.080 0.000 0.897 721 T HN 0.215 nan 8.240 nan 0.000 0.522 722 V N 5.767 125.666 119.914 -0.025 0.000 2.417 722 V HA 0.595 4.716 4.120 0.002 0.000 0.291 722 V C -0.245 175.799 176.094 -0.083 0.000 1.024 722 V CA -0.917 61.294 62.300 -0.148 0.000 0.861 722 V CB 0.980 32.706 31.823 -0.163 0.000 0.985 722 V HN 1.059 nan 8.190 nan 0.000 0.436 723 H N 2.260 121.228 119.070 -0.171 0.000 3.016 723 H HA 0.798 5.355 4.556 0.002 0.000 0.362 723 H C -0.071 175.142 175.328 -0.190 0.000 1.233 723 H CA -0.197 55.743 56.048 -0.179 0.000 1.124 723 H CB 1.453 31.091 29.762 -0.207 0.000 1.850 723 H HN 0.663 nan 8.280 nan 0.000 0.549 724 C N 0.240 119.546 119.300 0.010 0.000 3.287 724 C HA 0.631 5.092 4.460 0.002 0.000 0.103 724 C C 1.694 176.690 174.990 0.011 0.000 2.605 724 C CA 0.875 59.858 59.018 -0.057 0.000 0.974 724 C CB 0.827 28.452 27.740 -0.190 0.000 1.748 724 C HN 0.788 nan 8.230 nan 0.000 0.600 725 S N 0.327 115.980 115.700 -0.078 0.000 3.142 725 S HA 0.463 4.934 4.470 0.002 0.000 0.223 725 S C 1.874 176.407 174.600 -0.113 0.000 0.939 725 S CA 1.174 59.321 58.200 -0.088 0.000 0.826 725 S CB -0.513 62.630 63.200 -0.096 0.000 0.823 725 S HN 1.075 nan 8.310 nan 0.000 0.612 726 A N -0.020 122.731 122.820 -0.114 0.000 1.984 726 A HA 0.531 4.853 4.320 0.002 0.000 0.214 726 A C 1.570 179.086 177.584 -0.112 0.000 1.173 726 A CA 1.125 53.094 52.037 -0.113 0.000 0.673 726 A CB -0.778 18.155 19.000 -0.111 0.000 0.830 726 A HN 1.614 nan 8.150 nan 0.000 0.453 727 G N -2.618 106.118 108.800 -0.107 0.000 2.145 727 G HA2 0.177 4.138 3.960 0.002 0.000 0.176 727 G HA3 0.177 4.138 3.960 0.002 0.000 0.176 727 G C 0.579 175.429 174.900 -0.083 0.000 1.013 727 G CA 0.853 45.895 45.100 -0.097 0.000 0.689 727 G HN 1.399 nan 8.290 nan 0.000 0.506 728 A N -0.793 121.980 122.820 -0.078 0.000 1.948 728 A HA 0.757 5.078 4.320 0.002 0.000 0.197 728 A C 2.407 179.965 177.584 -0.042 0.000 1.911 728 A CA 1.627 53.640 52.037 -0.040 0.000 1.011 728 A CB -0.869 18.136 19.000 0.008 0.000 1.119 728 A HN 1.638 nan 8.150 nan 0.000 0.621 729 G N 0.473 109.235 108.800 -0.063 0.000 2.838 729 G HA2 -0.286 3.675 3.960 0.002 0.000 0.215 729 G HA3 -0.286 3.675 3.960 0.002 0.000 0.215 729 G C 1.551 176.381 174.900 -0.116 0.000 1.327 729 G CA 1.385 46.442 45.100 -0.071 0.000 0.802 729 G HN 0.498 nan 8.290 nan 0.000 0.658 730 R N -0.446 119.850 120.500 -0.341 0.000 2.120 730 R HA -0.027 4.314 4.340 0.002 0.000 0.234 730 R C 2.914 179.129 176.300 -0.141 0.000 1.123 730 R CA 1.561 57.342 56.100 -0.531 0.000 0.975 730 R CB -0.554 29.199 30.300 -0.912 0.000 0.866 730 R HN 0.375 nan 8.270 nan 0.000 0.446 731 T N -0.267 114.210 114.554 -0.129 0.000 2.737 731 T HA -0.084 4.267 4.350 0.002 0.000 0.265 731 T C 1.909 176.607 174.700 -0.004 0.000 1.038 731 T CA 1.474 63.531 62.100 -0.072 0.000 1.144 731 T CB -0.422 68.388 68.868 -0.097 0.000 0.866 731 T HN 0.507 nan 8.240 nan 0.000 0.434 732 G N 0.773 109.569 108.800 -0.007 0.000 2.443 732 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 732 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 732 G C 1.616 176.538 174.900 0.036 0.000 1.131 732 G CA 1.220 46.321 45.100 0.002 0.000 0.775 732 G HN 0.448 nan 8.290 nan 0.000 0.547 733 T N 0.129 114.756 114.554 0.121 0.000 2.942 733 T HA 0.003 4.354 4.350 0.002 0.000 0.265 733 T C 1.801 176.578 174.700 0.128 0.000 1.062 733 T CA 0.548 62.770 62.100 0.203 0.000 1.139 733 T CB -0.143 68.994 68.868 0.449 0.000 0.883 733 T HN 0.295 nan 8.240 nan 0.000 0.468 734 F N 0.901 120.836 119.950 -0.024 0.000 2.187 734 F HA -0.016 4.512 4.527 0.002 0.000 0.295 734 F C 2.286 177.925 175.800 -0.268 0.000 1.091 734 F CA 0.526 58.450 58.000 -0.127 0.000 1.308 734 F CB -0.391 38.516 39.000 -0.154 0.000 1.030 734 F HN 0.118 nan 8.300 nan 0.000 0.487 735 C N 0.540 119.719 119.300 -0.203 0.000 2.453 735 C HA -0.030 4.431 4.460 0.002 0.000 0.277 735 C C 3.134 177.883 174.990 -0.402 0.000 1.262 735 C CA 1.050 59.713 59.018 -0.592 0.000 1.718 735 C CB -1.681 25.726 27.740 -0.555 0.000 2.031 735 C HN 0.630 nan 8.230 nan 0.000 0.480 736 A N 0.619 123.304 122.820 -0.224 0.000 1.865 736 A HA -0.140 4.181 4.320 0.002 0.000 0.217 736 A C 2.107 179.551 177.584 -0.234 0.000 1.191 736 A CA 1.672 53.611 52.037 -0.164 0.000 0.623 736 A CB -0.747 18.203 19.000 -0.082 0.000 0.826 736 A HN 0.579 nan 8.150 nan 0.000 0.444 737 L N -0.936 120.115 121.223 -0.287 0.000 2.017 737 L HA -0.164 4.177 4.340 0.002 0.000 0.208 737 L C 2.900 179.508 176.870 -0.436 0.000 1.073 737 L CA 1.475 56.094 54.840 -0.368 0.000 0.745 737 L CB -0.512 41.321 42.059 -0.376 0.000 0.894 737 L HN 0.440 nan 8.230 nan 0.000 0.432 738 S N -0.810 114.576 115.700 -0.523 0.000 2.372 738 S HA -0.273 4.198 4.470 0.002 0.000 0.227 738 S C 2.137 176.580 174.600 -0.261 0.000 1.044 738 S CA 2.282 60.192 58.200 -0.484 0.000 1.050 738 S CB -0.311 62.542 63.200 -0.578 0.000 0.901 738 S HN 0.676 nan 8.310 nan 0.000 0.447 739 T N -0.940 113.522 114.554 -0.152 0.000 2.985 739 T HA 0.084 4.435 4.350 0.002 0.000 0.266 739 T C 1.677 176.253 174.700 -0.207 0.000 1.076 739 T CA 1.094 63.168 62.100 -0.044 0.000 1.135 739 T CB -0.317 68.626 68.868 0.125 0.000 0.890 739 T HN 0.176 nan 8.240 nan 0.000 0.480 740 V N 1.495 121.250 119.914 -0.266 0.000 2.453 740 V HA 0.067 4.189 4.120 0.002 0.000 0.247 740 V C 2.680 178.505 176.094 -0.449 0.000 1.048 740 V CA 1.308 63.418 62.300 -0.316 0.000 1.049 740 V CB -0.562 31.071 31.823 -0.317 0.000 0.672 740 V HN 0.498 nan 8.190 nan 0.000 0.457 741 L N -0.526 120.375 121.223 -0.537 0.000 2.291 741 L HA -0.079 4.262 4.340 0.002 0.000 0.214 741 L C 2.395 178.889 176.870 -0.627 0.000 1.120 741 L CA 1.178 55.556 54.840 -0.770 0.000 0.799 741 L CB -0.466 41.080 42.059 -0.855 0.000 0.925 741 L HN 0.415 nan 8.230 nan 0.000 0.446 742 E N -0.106 119.772 120.200 -0.536 0.000 2.122 742 E HA -0.135 4.217 4.350 0.002 0.000 0.190 742 E C 2.160 178.178 176.600 -0.970 0.000 0.977 742 E CA 0.256 56.309 56.400 -0.577 0.000 0.820 742 E CB 0.147 29.574 29.700 -0.455 0.000 0.770 742 E HN 0.331 nan 8.360 nan 0.000 0.462 743 R N 1.109 120.924 120.500 -1.141 0.000 2.070 743 R HA -0.128 4.214 4.340 0.002 0.000 0.232 743 R C 2.343 178.382 176.300 -0.434 0.000 1.138 743 R CA 1.276 56.778 56.100 -0.997 0.000 0.936 743 R CB -0.365 29.694 30.300 -0.401 0.000 0.839 743 R HN -0.019 nan 8.270 nan 0.000 0.429 744 V N 1.814 121.517 119.914 -0.351 0.000 2.317 744 V HA -0.336 3.786 4.120 0.002 0.000 0.251 744 V C 2.495 178.513 176.094 -0.127 0.000 1.065 744 V CA 2.408 64.582 62.300 -0.210 0.000 1.049 744 V CB -0.547 31.126 31.823 -0.250 0.000 0.651 744 V HN 0.451 nan 8.190 nan 0.000 0.450 745 K N -0.476 119.823 120.400 -0.168 0.000 2.076 745 K HA -0.041 4.281 4.320 0.002 0.000 0.204 745 K C 2.181 178.768 176.600 -0.022 0.000 1.051 745 K CA 1.196 57.466 56.287 -0.029 0.000 0.949 745 K CB -0.207 32.298 32.500 0.008 0.000 0.726 745 K HN 0.418 nan 8.250 nan 0.000 0.443 746 A N 1.273 124.042 122.820 -0.086 0.000 1.840 746 A HA -0.122 4.199 4.320 0.002 0.000 0.214 746 A C 1.783 179.406 177.584 0.064 0.000 1.198 746 A CA 1.531 53.591 52.037 0.039 0.000 0.608 746 A CB -0.348 18.764 19.000 0.186 0.000 0.839 746 A HN 0.412 nan 8.150 nan 0.000 0.443 747 E N -2.519 117.715 120.200 0.058 0.000 2.162 747 E HA 0.305 4.657 4.350 0.002 0.000 0.193 747 E C 1.080 177.695 176.600 0.025 0.000 0.953 747 E CA 0.418 56.855 56.400 0.063 0.000 0.849 747 E CB 0.143 29.904 29.700 0.101 0.000 0.810 747 E HN 0.757 nan 8.360 nan 0.000 0.470 748 G N 1.473 110.267 108.800 -0.011 0.000 2.138 748 G HA2 -0.199 3.762 3.960 0.002 0.000 0.193 748 G HA3 -0.199 3.762 3.960 0.002 0.000 0.193 748 G C -0.015 174.874 174.900 -0.018 0.000 0.998 748 G CA -0.288 44.805 45.100 -0.012 0.000 0.668 748 G HN 0.127 nan 8.290 nan 0.000 0.516 749 I N 1.356 121.910 120.570 -0.026 0.000 2.330 749 I HA 0.409 4.581 4.170 0.002 0.000 0.289 749 I C -0.146 175.943 176.117 -0.047 0.000 1.001 749 I CA -1.084 60.207 61.300 -0.014 0.000 1.193 749 I CB 1.316 39.329 38.000 0.021 0.000 1.345 749 I HN -0.104 nan 8.210 nan 0.000 0.461 750 L N 6.263 127.458 121.223 -0.047 0.000 2.268 750 L HA 0.298 4.640 4.340 0.002 0.000 0.289 750 L C 0.234 177.078 176.870 -0.044 0.000 1.064 750 L CA 0.242 55.031 54.840 -0.085 0.000 0.824 750 L CB -0.081 41.925 42.059 -0.088 0.000 1.202 750 L HN 0.440 nan 8.230 nan 0.000 0.433 751 D N 2.770 123.140 120.400 -0.050 0.000 2.930 751 D HA 0.159 4.800 4.640 0.002 0.000 0.304 751 D C 1.379 177.662 176.300 -0.027 0.000 1.298 751 D CA 0.040 54.044 54.000 0.008 0.000 0.949 751 D CB 1.165 41.988 40.800 0.038 0.000 1.013 751 D HN 0.258 nan 8.370 nan 0.000 0.510 752 V N 0.476 120.317 119.914 -0.122 0.000 2.282 752 V HA -0.277 3.844 4.120 0.002 0.000 0.249 752 V C 2.126 178.238 176.094 0.031 0.000 1.057 752 V CA 1.475 63.625 62.300 -0.250 0.000 1.032 752 V CB -0.576 30.716 31.823 -0.885 0.000 0.645 752 V HN 0.367 nan 8.190 nan 0.000 0.447 753 F N 1.146 121.152 119.950 0.093 0.000 2.010 753 F HA -0.222 4.306 4.527 0.002 0.000 0.296 753 F C 2.673 178.543 175.800 0.117 0.000 1.146 753 F CA 2.101 60.232 58.000 0.218 0.000 1.181 753 F CB -0.629 38.493 39.000 0.202 0.000 0.965 753 F HN 0.078 nan 8.300 nan 0.000 0.480 754 Q N 0.134 119.933 119.800 -0.002 0.000 2.152 754 Q HA -0.166 4.176 4.340 0.002 0.000 0.206 754 Q C 2.223 178.146 176.000 -0.129 0.000 0.985 754 Q CA 2.191 57.923 55.803 -0.119 0.000 0.863 754 Q CB -1.333 27.444 28.738 0.066 0.000 0.904 754 Q HN 0.479 nan 8.270 nan 0.000 0.422 755 T N 1.020 115.535 114.554 -0.066 0.000 2.614 755 T HA -0.096 4.255 4.350 0.002 0.000 0.263 755 T C 2.097 176.753 174.700 -0.073 0.000 1.055 755 T CA 1.588 63.657 62.100 -0.052 0.000 1.162 755 T CB -0.450 68.383 68.868 -0.057 0.000 0.863 755 T HN 0.058 nan 8.240 nan 0.000 0.414 756 V N 1.941 121.820 119.914 -0.059 0.000 2.453 756 V HA -0.218 3.903 4.120 0.002 0.000 0.252 756 V C 2.457 178.468 176.094 -0.137 0.000 1.068 756 V CA 1.753 64.033 62.300 -0.034 0.000 1.070 756 V CB -0.633 31.270 31.823 0.133 0.000 0.664 756 V HN 0.460 nan 8.190 nan 0.000 0.461 757 K N 0.422 120.648 120.400 -0.291 0.000 2.057 757 K HA -0.149 4.172 4.320 0.002 0.000 0.206 757 K C 2.236 178.739 176.600 -0.161 0.000 1.050 757 K CA 1.711 57.792 56.287 -0.343 0.000 0.935 757 K CB -0.160 31.976 32.500 -0.608 0.000 0.715 757 K HN 0.560 nan 8.250 nan 0.000 0.439 758 S N 1.326 116.958 115.700 -0.113 0.000 2.442 758 S HA -0.080 4.392 4.470 0.002 0.000 0.236 758 S C 1.726 176.334 174.600 0.013 0.000 1.007 758 S CA 0.587 58.767 58.200 -0.033 0.000 0.965 758 S CB -0.087 63.107 63.200 -0.010 0.000 0.773 758 S HN 0.177 nan 8.310 nan 0.000 0.504 759 L N 1.828 123.048 121.223 -0.005 0.000 2.072 759 L HA 0.131 4.473 4.340 0.002 0.000 0.205 759 L C 2.494 179.391 176.870 0.046 0.000 1.079 759 L CA 1.505 56.360 54.840 0.025 0.000 0.752 759 L CB -1.237 40.823 42.059 0.003 0.000 0.906 759 L HN 0.287 nan 8.230 nan 0.000 0.436 760 R N -0.571 119.935 120.500 0.010 0.000 2.152 760 R HA -0.135 4.207 4.340 0.002 0.000 0.232 760 R C 1.835 178.196 176.300 0.101 0.000 1.117 760 R CA 0.813 56.929 56.100 0.026 0.000 0.981 760 R CB -0.242 30.037 30.300 -0.035 0.000 0.870 760 R HN 0.199 nan 8.270 nan 0.000 0.451 761 L N 0.370 121.644 121.223 0.085 0.000 2.599 761 L HA -0.009 4.333 4.340 0.002 0.000 0.230 761 L C 1.776 178.826 176.870 0.301 0.000 1.141 761 L CA 1.312 56.214 54.840 0.104 0.000 0.877 761 L CB -0.007 42.053 42.059 0.003 0.000 1.009 761 L HN 0.107 nan 8.230 nan 0.000 0.447 762 Q N -1.306 118.704 119.800 0.350 0.000 2.391 762 Q HA 0.219 4.561 4.340 0.002 0.000 0.243 762 Q C 0.360 176.568 176.000 0.346 0.000 0.874 762 Q CA -0.026 56.030 55.803 0.421 0.000 0.950 762 Q CB 1.084 29.965 28.738 0.238 0.000 1.103 762 Q HN 0.131 nan 8.270 nan 0.000 0.544 763 R N 1.321 121.963 120.500 0.237 0.000 2.548 763 R HA 0.280 4.621 4.340 0.002 0.000 0.280 763 R C -2.898 173.377 176.300 -0.041 0.000 1.061 763 R CA -2.022 54.063 56.100 -0.025 0.000 0.915 763 R CB 1.512 31.784 30.300 -0.047 0.000 1.210 763 R HN -0.199 nan 8.270 nan 0.000 0.442 764 P HA 0.038 nan 4.420 nan 0.000 0.266 764 P C -0.867 176.429 177.300 -0.006 0.000 1.215 764 P CA 0.686 63.690 63.100 -0.159 0.000 0.763 764 P CB 0.296 31.880 31.700 -0.193 0.000 0.806 765 H N -0.932 118.136 119.070 -0.003 0.000 3.049 765 H HA -0.131 4.426 4.556 0.002 0.000 0.250 765 H C 0.259 175.580 175.328 -0.012 0.000 1.219 765 H CA 0.211 56.254 56.048 -0.009 0.000 1.117 765 H CB -1.959 27.788 29.762 -0.025 0.000 1.251 765 H HN 0.409 nan 8.280 nan 0.000 0.338 766 M N 1.465 121.099 119.600 0.056 0.000 2.612 766 M HA 0.171 4.652 4.480 0.002 0.000 0.336 766 M C 0.281 176.610 176.300 0.048 0.000 1.699 766 M CA 0.686 56.009 55.300 0.038 0.000 1.284 766 M CB -0.216 32.398 32.600 0.023 0.000 1.957 766 M HN 0.192 nan 8.290 nan 0.000 0.456 767 V N 4.861 124.815 119.914 0.067 0.000 4.917 767 V HA -0.267 3.855 4.120 0.002 0.000 0.379 767 V C 0.922 177.080 176.094 0.106 0.000 0.605 767 V CA 0.573 62.939 62.300 0.111 0.000 1.533 767 V CB -2.277 29.631 31.823 0.142 0.000 1.860 767 V HN 0.942 nan 8.190 nan 0.000 0.494 768 Q N 1.345 121.206 119.800 0.101 0.000 1.858 768 Q HA -0.052 4.289 4.340 0.002 0.000 0.224 768 Q C 1.594 177.657 176.000 0.105 0.000 0.980 768 Q CA 2.095 57.959 55.803 0.101 0.000 0.868 768 Q CB 0.029 28.809 28.738 0.070 0.000 0.920 768 Q HN 1.067 nan 8.270 nan 0.000 0.427 769 T N -1.187 113.435 114.554 0.114 0.000 2.701 769 T HA -0.010 4.342 4.350 0.002 0.000 0.303 769 T C 1.062 175.861 174.700 0.165 0.000 1.030 769 T CA -0.361 61.812 62.100 0.123 0.000 1.010 769 T CB 0.496 69.436 68.868 0.120 0.000 1.007 769 T HN 0.244 nan 8.240 nan 0.000 0.532 770 L N 0.149 121.466 121.223 0.157 0.000 2.179 770 L HA 0.137 4.478 4.340 0.002 0.000 0.208 770 L C 2.604 179.617 176.870 0.238 0.000 1.096 770 L CA 1.468 56.429 54.840 0.202 0.000 0.779 770 L CB -1.143 41.007 42.059 0.152 0.000 0.922 770 L HN 0.734 nan 8.230 nan 0.000 0.443 771 E N -0.161 120.155 120.200 0.193 0.000 2.130 771 E HA -0.273 4.078 4.350 0.002 0.000 0.196 771 E C 2.014 178.763 176.600 0.248 0.000 0.998 771 E CA 1.677 58.189 56.400 0.187 0.000 0.806 771 E CB -0.058 29.733 29.700 0.151 0.000 0.738 771 E HN 0.710 nan 8.360 nan 0.000 0.459 772 Q N -0.953 119.020 119.800 0.288 0.000 2.187 772 Q HA -0.126 4.215 4.340 0.002 0.000 0.199 772 Q C 1.914 178.160 176.000 0.410 0.000 0.957 772 Q CA 0.793 56.817 55.803 0.368 0.000 0.857 772 Q CB -0.140 28.821 28.738 0.373 0.000 0.929 772 Q HN 0.292 nan 8.270 nan 0.000 0.453 773 Y N 1.982 122.416 120.300 0.223 0.000 2.286 773 Y HA -0.079 4.473 4.550 0.003 0.000 0.293 773 Y C 1.622 177.668 175.900 0.244 0.000 1.124 773 Y CA 1.214 59.433 58.100 0.198 0.000 1.178 773 Y CB 0.287 38.858 38.460 0.185 0.000 1.010 773 Y HN 0.056 nan 8.280 nan 0.000 0.536 774 E N -1.153 119.208 120.200 0.268 0.000 2.208 774 E HA -0.168 4.184 4.350 0.002 0.000 0.193 774 E C 1.733 178.415 176.600 0.137 0.000 0.988 774 E CA 0.852 57.356 56.400 0.174 0.000 0.828 774 E CB -0.369 29.433 29.700 0.170 0.000 0.763 774 E HN 0.496 nan 8.360 nan 0.000 0.478 775 F N 0.964 120.930 119.950 0.026 0.000 2.259 775 F HA -0.141 4.388 4.527 0.002 0.000 0.298 775 F C 1.935 177.685 175.800 -0.083 0.000 1.088 775 F CA 0.779 58.755 58.000 -0.039 0.000 1.358 775 F CB -0.132 38.828 39.000 -0.067 0.000 1.040 775 F HN -0.006 nan 8.300 nan 0.000 0.505 776 C N -0.465 118.742 119.300 -0.156 0.000 2.476 776 C HA -0.151 4.310 4.460 0.002 0.000 0.278 776 C C 2.501 177.254 174.990 -0.395 0.000 1.274 776 C CA 0.740 59.555 59.018 -0.340 0.000 1.713 776 C CB -1.568 25.996 27.740 -0.292 0.000 2.039 776 C HN 0.506 nan 8.230 nan 0.000 0.484 777 Y N 1.622 121.724 120.300 -0.330 0.000 2.181 777 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 777 Y C 2.549 178.300 175.900 -0.249 0.000 1.146 777 Y CA 2.089 60.024 58.100 -0.274 0.000 1.164 777 Y CB -0.505 37.807 38.460 -0.246 0.000 0.982 777 Y HN 0.333 nan 8.280 nan 0.000 0.515 778 K N -0.041 120.298 120.400 -0.102 0.000 1.987 778 K HA -0.205 4.116 4.320 0.002 0.000 0.216 778 K C 1.972 178.415 176.600 -0.262 0.000 1.051 778 K CA 2.253 58.441 56.287 -0.165 0.000 0.942 778 K CB -0.628 31.767 32.500 -0.175 0.000 0.722 778 K HN 0.124 nan 8.250 nan 0.000 0.444 779 V N 0.955 120.574 119.914 -0.492 0.000 2.490 779 V HA -0.194 3.928 4.120 0.002 0.000 0.250 779 V C 2.289 178.216 176.094 -0.278 0.000 1.061 779 V CA 1.441 63.463 62.300 -0.464 0.000 1.064 779 V CB 0.038 31.418 31.823 -0.739 0.000 0.670 779 V HN 0.246 nan 8.190 nan 0.000 0.461 780 V N -0.230 119.520 119.914 -0.273 0.000 2.548 780 V HA -0.245 3.876 4.120 0.002 0.000 0.249 780 V C 2.399 178.441 176.094 -0.088 0.000 1.055 780 V CA 1.958 64.135 62.300 -0.204 0.000 1.065 780 V CB -0.570 31.101 31.823 -0.254 0.000 0.681 780 V HN 0.590 nan 8.190 nan 0.000 0.462 781 Q N 0.941 120.690 119.800 -0.086 0.000 2.079 781 Q HA -0.213 4.128 4.340 0.002 0.000 0.200 781 Q C 2.000 177.966 176.000 -0.056 0.000 0.974 781 Q CA 1.996 57.768 55.803 -0.052 0.000 0.840 781 Q CB -0.312 28.401 28.738 -0.041 0.000 0.898 781 Q HN 0.635 nan 8.270 nan 0.000 0.430 782 E N -1.028 119.131 120.200 -0.069 0.000 2.110 782 E HA -0.178 4.173 4.350 0.002 0.000 0.193 782 E C 1.603 178.166 176.600 -0.061 0.000 0.988 782 E CA 1.274 57.641 56.400 -0.056 0.000 0.804 782 E CB -0.375 29.288 29.700 -0.062 0.000 0.745 782 E HN 0.547 nan 8.360 nan 0.000 0.458 783 Y N 1.109 121.288 120.300 -0.202 0.000 2.128 783 Y HA -0.240 4.312 4.550 0.002 0.000 0.284 783 Y C 2.017 177.646 175.900 -0.452 0.000 1.154 783 Y CA 2.002 59.919 58.100 -0.305 0.000 1.149 783 Y CB -0.237 38.000 38.460 -0.371 0.000 0.976 783 Y HN 0.178 nan 8.280 nan 0.000 0.505 784 I N -1.102 119.278 120.570 -0.316 0.000 2.233 784 I HA -0.103 4.068 4.170 0.002 0.000 0.243 784 I C 0.244 176.266 176.117 -0.159 0.000 1.093 784 I CA 1.108 62.193 61.300 -0.359 0.000 1.380 784 I CB -0.675 37.255 38.000 -0.115 0.000 1.067 784 I HN -0.063 nan 8.210 nan 0.000 0.413 785 D N 1.932 122.282 120.400 -0.083 0.000 2.426 785 D HA 0.335 4.976 4.640 0.002 0.000 0.261 785 D C 0.736 177.051 176.300 0.025 0.000 1.245 785 D CA 1.321 55.310 54.000 -0.018 0.000 0.917 785 D CB 1.121 41.908 40.800 -0.021 0.000 1.123 785 D HN 0.656 nan 8.370 nan 0.000 0.508 786 A N 2.364 125.223 122.820 0.066 0.000 3.163 786 A HA -0.193 4.129 4.320 0.002 0.000 0.197 786 A C 0.748 178.381 177.584 0.082 0.000 0.841 786 A CA -0.299 51.781 52.037 0.072 0.000 1.998 786 A CB -1.375 17.691 19.000 0.109 0.000 0.770 786 A HN 0.344 nan 8.150 nan 0.000 0.563 787 F N 2.537 122.387 119.950 -0.167 0.000 2.144 787 F HA 0.381 4.909 4.527 0.002 0.000 0.257 787 F C 2.146 177.887 175.800 -0.098 0.000 1.256 787 F CA 1.149 59.054 58.000 -0.157 0.000 1.092 787 F CB -0.902 37.959 39.000 -0.232 0.000 1.475 787 F HN 0.549 nan 8.300 nan 0.000 0.599 788 S N 0.000 115.825 115.700 0.208 0.000 2.498 788 S HA 0.000 4.471 4.470 0.002 0.000 0.327 788 S CA 0.000 58.254 58.200 0.091 0.000 1.107 788 S CB 0.000 63.251 63.200 0.084 0.000 0.593 788 S HN 0.000 nan 8.310 nan 0.000 0.517