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 2qd5_1_B DATA FIRST_RESID 565 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 565 R HA 0.000 nan 4.340 nan 0.000 0.208 565 R C 0.000 176.287 176.300 -0.022 0.000 0.893 565 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 565 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 566 K N 2.574 122.961 120.400 -0.021 0.000 2.382 566 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 566 K C -2.128 174.456 176.600 -0.028 0.000 1.009 566 K CA -1.465 54.810 56.287 -0.021 0.000 0.970 566 K CB 0.576 33.066 32.500 -0.018 0.000 0.934 566 K HN 0.388 nan 8.250 nan 0.000 0.479 567 P HA 0.053 nan 4.420 nan 0.000 0.276 567 P C -0.742 176.537 177.300 -0.036 0.000 1.264 567 P CA -0.019 63.068 63.100 -0.022 0.000 0.769 567 P CB 1.480 33.185 31.700 0.009 0.000 0.840 568 K N 2.925 123.277 120.400 -0.081 0.000 2.029 568 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 568 K C 0.180 176.718 176.600 -0.102 0.000 1.042 568 K CA 0.961 57.188 56.287 -0.100 0.000 0.949 568 K CB 0.029 32.444 32.500 -0.141 0.000 0.740 568 K HN 0.331 nan 8.250 nan 0.000 0.442 569 T N 1.113 115.582 114.554 -0.141 0.000 2.743 569 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 569 T C -0.231 174.499 174.700 0.051 0.000 0.972 569 T CA -0.756 61.304 62.100 -0.067 0.000 0.967 569 T CB 1.501 70.326 68.868 -0.071 0.000 0.926 569 T HN 0.341 nan 8.240 nan 0.000 0.459 570 G N 2.249 111.067 108.800 0.031 0.000 2.400 570 G HA2 0.675 4.635 3.960 -0.000 0.000 0.301 570 G HA3 0.675 4.635 3.960 -0.000 0.000 0.301 570 G C -0.628 174.345 174.900 0.121 0.000 1.154 570 G CA -0.667 44.505 45.100 0.121 0.000 0.852 570 G HN 0.763 nan 8.290 nan 0.000 0.511 571 I N 1.964 122.701 120.570 0.279 0.000 2.493 571 I HA 0.144 4.313 4.170 -0.000 0.000 0.279 571 I C -0.895 175.426 176.117 0.339 0.000 1.045 571 I CA -0.679 60.785 61.300 0.273 0.000 1.106 571 I CB 1.930 40.102 38.000 0.288 0.000 1.216 571 I HN 0.234 nan 8.210 nan 0.000 0.459 572 L N 7.548 128.940 121.223 0.282 0.000 2.278 572 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 572 L C -0.290 176.739 176.870 0.264 0.000 1.072 572 L CA 0.291 55.305 54.840 0.290 0.000 0.819 572 L CB 0.692 42.945 42.059 0.324 0.000 1.176 572 L HN 0.519 nan 8.230 nan 0.000 0.435 573 M N 6.753 126.460 119.600 0.178 0.000 2.077 573 M HA 0.333 4.813 4.480 -0.000 0.000 0.348 573 M C -0.771 175.567 176.300 0.065 0.000 1.252 573 M CA -0.047 55.280 55.300 0.045 0.000 1.096 573 M CB 0.571 33.142 32.600 -0.048 0.000 1.568 573 M HN 0.454 nan 8.290 nan 0.000 0.456 574 L N 3.880 125.168 121.223 0.107 0.000 2.312 574 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 574 L C 0.208 177.170 176.870 0.153 0.000 1.070 574 L CA -0.393 54.548 54.840 0.169 0.000 0.805 574 L CB 0.739 42.931 42.059 0.220 0.000 1.174 574 L HN 0.697 nan 8.230 nan 0.000 0.434 575 N N 1.393 120.244 118.700 0.251 0.000 3.127 575 N HA 0.211 4.951 4.740 -0.000 0.000 0.239 575 N C 0.125 175.778 175.510 0.238 0.000 1.407 575 N CA -0.573 52.557 53.050 0.133 0.000 0.891 575 N CB 1.461 40.005 38.487 0.096 0.000 1.447 575 N HN 0.651 nan 8.380 nan 0.000 0.507 576 M N 0.153 119.889 119.600 0.225 0.000 2.394 576 M HA 0.269 4.749 4.480 -0.000 0.000 0.264 576 M C 1.028 177.339 176.300 0.019 0.000 1.073 576 M CA 1.363 56.737 55.300 0.122 0.000 1.111 576 M CB -0.578 32.243 32.600 0.368 0.000 1.401 576 M HN 0.598 nan 8.290 nan 0.000 0.448 577 G N 0.043 108.652 108.800 -0.317 0.000 2.782 577 G HA2 0.174 4.134 3.960 -0.000 0.000 0.228 577 G HA3 0.174 4.134 3.960 -0.000 0.000 0.228 577 G C -0.386 174.304 174.900 -0.349 0.000 1.372 577 G CA -0.618 43.863 45.100 -1.033 0.000 0.862 577 G HN 1.106 nan 8.290 nan 0.000 0.547 578 G N -0.732 107.806 108.800 -0.437 0.000 2.720 578 G HA2 0.842 4.802 3.960 -0.000 0.000 0.295 578 G HA3 0.842 4.802 3.960 -0.000 0.000 0.295 578 G C -3.065 171.548 174.900 -0.479 0.000 1.437 578 G CA -0.124 44.685 45.100 -0.485 0.000 0.886 578 G HN 0.812 nan 8.290 nan 0.000 0.509 579 P HA 0.105 nan 4.420 nan 0.000 0.270 579 P C 0.688 177.758 177.300 -0.382 0.000 1.242 579 P CA 0.044 62.855 63.100 -0.481 0.000 0.768 579 P CB 1.225 32.562 31.700 -0.604 0.000 0.820 580 E N 2.511 122.603 120.200 -0.180 0.000 2.204 580 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 580 E C 0.576 177.107 176.600 -0.114 0.000 0.990 580 E CA 0.739 57.072 56.400 -0.112 0.000 0.821 580 E CB -0.362 29.320 29.700 -0.029 0.000 0.750 580 E HN 0.547 nan 8.360 nan 0.000 0.477 581 T N -3.279 111.204 114.554 -0.119 0.000 2.841 581 T HA 0.374 4.723 4.350 -0.000 0.000 0.296 581 T C 0.792 175.430 174.700 -0.103 0.000 1.166 581 T CA -0.877 61.172 62.100 -0.085 0.000 1.007 581 T CB 1.201 70.048 68.868 -0.036 0.000 1.253 581 T HN 0.009 nan 8.240 nan 0.000 0.511 582 L N 0.693 121.883 121.223 -0.054 0.000 2.187 582 L HA 0.070 4.410 4.340 -0.000 0.000 0.213 582 L C 2.846 179.713 176.870 -0.004 0.000 1.100 582 L CA 1.685 56.511 54.840 -0.025 0.000 0.765 582 L CB -0.900 41.169 42.059 0.017 0.000 0.904 582 L HN 1.014 nan 8.230 nan 0.000 0.437 583 G N -0.614 108.187 108.800 0.001 0.000 2.443 583 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.219 583 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.219 583 G C 1.126 176.054 174.900 0.047 0.000 1.131 583 G CA 0.570 45.685 45.100 0.026 0.000 0.775 583 G HN 0.368 nan 8.290 nan 0.000 0.547 584 D N 0.249 120.659 120.400 0.017 0.000 2.355 584 D HA 0.011 4.651 4.640 -0.000 0.000 0.218 584 D C 2.503 178.844 176.300 0.069 0.000 1.004 584 D CA 0.023 54.050 54.000 0.044 0.000 0.880 584 D CB 0.454 41.252 40.800 -0.003 0.000 0.911 584 D HN 0.171 nan 8.370 nan 0.000 0.528 585 V N 1.368 121.305 119.914 0.039 0.000 2.324 585 V HA -0.287 3.832 4.120 -0.000 0.000 0.250 585 V C 2.458 178.684 176.094 0.220 0.000 1.060 585 V CA 1.698 64.059 62.300 0.102 0.000 1.042 585 V CB -0.614 31.271 31.823 0.104 0.000 0.650 585 V HN 0.418 nan 8.190 nan 0.000 0.450 586 H N 0.179 119.321 119.070 0.120 0.000 2.293 586 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 586 H C 2.051 177.454 175.328 0.126 0.000 1.082 586 H CA 2.076 58.193 56.048 0.113 0.000 1.308 586 H CB -0.116 29.691 29.762 0.075 0.000 1.375 586 H HN 0.406 nan 8.280 nan 0.000 0.495 587 D N -0.058 120.470 120.400 0.212 0.000 2.310 587 D HA -0.113 4.526 4.640 -0.000 0.000 0.212 587 D C 1.979 178.342 176.300 0.105 0.000 0.965 587 D CA 0.316 54.403 54.000 0.146 0.000 0.879 587 D CB -0.531 40.385 40.800 0.192 0.000 0.921 587 D HN 0.338 nan 8.370 nan 0.000 0.510 588 F N 1.320 121.264 119.950 -0.010 0.000 2.074 588 F HA -0.073 4.454 4.527 -0.000 0.000 0.293 588 F C 2.034 177.787 175.800 -0.078 0.000 1.116 588 F CA 1.091 59.084 58.000 -0.012 0.000 1.212 588 F CB -0.433 38.554 39.000 -0.020 0.000 0.998 588 F HN -0.161 nan 8.300 nan 0.000 0.471 589 L N -0.178 120.965 121.223 -0.133 0.000 2.046 589 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 589 L C 2.466 179.248 176.870 -0.147 0.000 1.077 589 L CA 1.000 55.718 54.840 -0.204 0.000 0.747 589 L CB -0.974 41.137 42.059 0.087 0.000 0.896 589 L HN 0.320 nan 8.230 nan 0.000 0.432 590 L N 0.415 121.534 121.223 -0.173 0.000 1.956 590 L HA -0.268 4.071 4.340 -0.000 0.000 0.216 590 L C 2.752 179.570 176.870 -0.087 0.000 1.073 590 L CA 1.938 56.704 54.840 -0.123 0.000 0.762 590 L CB -0.569 41.412 42.059 -0.131 0.000 0.889 590 L HN 0.101 nan 8.230 nan 0.000 0.433 591 R N -0.786 119.654 120.500 -0.100 0.000 2.096 591 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 591 R C 2.343 178.505 176.300 -0.230 0.000 1.127 591 R CA 1.660 57.735 56.100 -0.042 0.000 0.968 591 R CB -0.646 29.713 30.300 0.097 0.000 0.861 591 R HN 0.487 nan 8.270 nan 0.000 0.440 592 L N -0.046 120.753 121.223 -0.706 0.000 1.994 592 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 592 L C 1.705 178.137 176.870 -0.731 0.000 1.071 592 L CA 1.562 55.613 54.840 -1.315 0.000 0.745 592 L CB -0.186 40.899 42.059 -1.623 0.000 0.892 592 L HN 0.052 nan 8.230 nan 0.000 0.431 593 F N -0.498 119.220 119.950 -0.387 0.000 2.546 593 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 593 F C 1.963 177.677 175.800 -0.143 0.000 1.120 593 F CA 0.620 58.484 58.000 -0.226 0.000 1.456 593 F CB -0.075 38.819 39.000 -0.177 0.000 1.088 593 F HN 0.080 nan 8.300 nan 0.000 0.572 594 L N -0.789 120.435 121.223 0.002 0.000 2.558 594 L HA 0.009 4.349 4.340 -0.000 0.000 0.225 594 L C 0.415 177.293 176.870 0.014 0.000 1.128 594 L CA 0.051 54.905 54.840 0.024 0.000 0.868 594 L CB -0.157 41.919 42.059 0.028 0.000 1.006 594 L HN -0.131 nan 8.230 nan 0.000 0.454 595 D N 0.683 121.069 120.400 -0.024 0.000 2.359 595 D HA 0.007 4.647 4.640 -0.000 0.000 0.250 595 D C 1.192 177.495 176.300 0.005 0.000 1.264 595 D CA 0.207 54.221 54.000 0.023 0.000 0.911 595 D CB 0.738 41.577 40.800 0.066 0.000 1.056 595 D HN 0.045 nan 8.370 nan 0.000 0.499 596 R N 2.119 122.631 120.500 0.021 0.000 2.237 596 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 596 R C 0.827 177.131 176.300 0.006 0.000 1.080 596 R CA 0.662 56.770 56.100 0.014 0.000 0.995 596 R CB 0.364 30.677 30.300 0.021 0.000 0.875 596 R HN 0.425 nan 8.270 nan 0.000 0.462 597 D N 0.209 120.617 120.400 0.013 0.000 2.323 597 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 597 D C 1.571 177.855 176.300 -0.026 0.000 0.973 597 D CA 0.665 54.666 54.000 0.003 0.000 0.874 597 D CB 0.338 41.150 40.800 0.020 0.000 0.930 597 D HN 0.129 nan 8.370 nan 0.000 0.521 598 L N -0.032 121.172 121.223 -0.032 0.000 2.316 598 L HA 0.221 4.560 4.340 -0.000 0.000 0.207 598 L C 0.411 177.230 176.870 -0.086 0.000 1.070 598 L CA 0.835 55.630 54.840 -0.074 0.000 0.820 598 L CB 0.108 42.110 42.059 -0.094 0.000 0.992 598 L HN -0.086 nan 8.230 nan 0.000 0.466 599 M N -1.578 117.986 119.600 -0.059 0.000 2.643 599 M HA 0.517 4.996 4.480 -0.000 0.000 0.276 599 M C -1.222 175.071 176.300 -0.011 0.000 1.200 599 M CA -0.421 54.855 55.300 -0.041 0.000 0.863 599 M CB 1.652 34.236 32.600 -0.027 0.000 1.711 599 M HN -0.092 nan 8.290 nan 0.000 0.492 600 T N 1.078 115.628 114.554 -0.006 0.000 2.809 600 T HA 0.782 5.132 4.350 -0.000 0.000 0.284 600 T C -0.853 173.857 174.700 0.016 0.000 0.992 600 T CA -0.625 61.479 62.100 0.006 0.000 0.957 600 T CB 1.062 69.929 68.868 -0.002 0.000 0.942 600 T HN 0.706 nan 8.240 nan 0.000 0.439 601 L N 3.982 125.221 121.223 0.027 0.000 2.333 601 L HA 0.673 5.012 4.340 -0.000 0.000 0.269 601 L C -2.123 174.761 176.870 0.023 0.000 1.010 601 L CA -2.759 52.100 54.840 0.031 0.000 0.818 601 L CB 2.331 44.419 42.059 0.048 0.000 1.306 601 L HN 0.476 nan 8.230 nan 0.000 0.430 602 P HA 0.167 nan 4.420 nan 0.000 0.275 602 P C 0.194 177.503 177.300 0.014 0.000 1.227 602 P CA -0.172 62.935 63.100 0.013 0.000 0.781 602 P CB 0.840 32.545 31.700 0.009 0.000 0.906 603 I N -1.619 118.958 120.570 0.011 0.000 6.347 603 I HA -0.321 3.849 4.170 -0.000 0.000 0.126 603 I C 0.940 177.069 176.117 0.020 0.000 1.576 603 I CA 0.645 61.952 61.300 0.011 0.000 2.463 603 I CB -1.809 36.192 38.000 0.002 0.000 2.990 603 I HN 0.433 nan 8.210 nan 0.000 0.281 604 Q N 2.415 122.230 119.800 0.025 0.000 2.084 604 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 604 Q C 1.609 177.633 176.000 0.039 0.000 0.978 604 Q CA 2.523 58.347 55.803 0.036 0.000 0.844 604 Q CB 0.068 28.828 28.738 0.037 0.000 0.898 604 Q HN 0.864 nan 8.270 nan 0.000 0.426 605 N N -0.059 118.660 118.700 0.032 0.000 2.519 605 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 605 N C 0.755 176.287 175.510 0.036 0.000 1.062 605 N CA 0.924 53.995 53.050 0.034 0.000 0.910 605 N CB 0.190 38.694 38.487 0.028 0.000 0.958 605 N HN 0.154 nan 8.380 nan 0.000 0.445 606 K N -0.464 119.955 120.400 0.032 0.000 2.370 606 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 606 K C 1.518 178.147 176.600 0.048 0.000 1.070 606 K CA 0.141 56.445 56.287 0.029 0.000 0.998 606 K CB 0.390 32.894 32.500 0.006 0.000 0.911 606 K HN 0.213 nan 8.250 nan 0.000 0.533 607 L N 0.564 121.821 121.223 0.056 0.000 2.253 607 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 607 L C 2.423 179.332 176.870 0.066 0.000 1.078 607 L CA 0.701 55.596 54.840 0.091 0.000 0.805 607 L CB -0.451 41.647 42.059 0.065 0.000 0.963 607 L HN 0.012 nan 8.230 nan 0.000 0.459 608 A N 1.142 123.986 122.820 0.039 0.000 1.873 608 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 608 A C -0.131 177.443 177.584 -0.017 0.000 1.193 608 A CA 1.994 54.041 52.037 0.016 0.000 0.629 608 A CB -1.917 17.126 19.000 0.071 0.000 0.826 608 A HN 0.247 nan 8.150 nan 0.000 0.447 609 P HA -0.174 nan 4.420 nan 0.000 0.216 609 P C 1.451 178.812 177.300 0.101 0.000 1.153 609 P CA 1.301 64.446 63.100 0.076 0.000 0.858 609 P CB -0.132 31.632 31.700 0.107 0.000 0.789 610 F N 0.179 120.099 119.950 -0.050 0.000 2.084 610 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 610 F C 2.009 177.733 175.800 -0.127 0.000 1.111 610 F CA 1.285 59.248 58.000 -0.061 0.000 1.224 610 F CB -1.020 37.943 39.000 -0.062 0.000 0.991 610 F HN -0.250 nan 8.300 nan 0.000 0.471 611 I N 0.579 120.865 120.570 -0.474 0.000 2.264 611 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 611 I C 2.695 178.429 176.117 -0.638 0.000 1.111 611 I CA 1.127 61.970 61.300 -0.760 0.000 1.382 611 I CB -1.105 36.326 38.000 -0.949 0.000 1.060 611 I HN 0.280 nan 8.210 nan 0.000 0.418 612 A N 1.007 123.570 122.820 -0.429 0.000 1.859 612 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 612 A C 2.376 179.872 177.584 -0.146 0.000 1.198 612 A CA 1.719 53.602 52.037 -0.257 0.000 0.629 612 A CB -0.483 18.330 19.000 -0.311 0.000 0.830 612 A HN 0.204 nan 8.150 nan 0.000 0.446 613 K N -0.686 119.687 120.400 -0.045 0.000 2.032 613 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 613 K C 2.117 178.663 176.600 -0.089 0.000 1.048 613 K CA 1.557 57.880 56.287 0.061 0.000 0.927 613 K CB -0.393 32.165 32.500 0.097 0.000 0.712 613 K HN 0.542 nan 8.250 nan 0.000 0.441 614 R N 0.834 121.153 120.500 -0.302 0.000 2.293 614 R HA -0.068 4.272 4.340 -0.000 0.000 0.219 614 R C 1.541 177.708 176.300 -0.221 0.000 1.091 614 R CA 1.053 56.943 56.100 -0.350 0.000 1.004 614 R CB 0.186 30.051 30.300 -0.726 0.000 0.865 614 R HN 0.107 nan 8.270 nan 0.000 0.469 615 R N -2.530 117.870 120.500 -0.168 0.000 2.435 615 R HA 0.137 4.477 4.340 -0.000 0.000 0.221 615 R C 1.653 177.962 176.300 0.015 0.000 0.885 615 R CA 0.348 56.404 56.100 -0.072 0.000 1.018 615 R CB 0.355 30.621 30.300 -0.058 0.000 1.259 615 R HN 0.073 nan 8.270 nan 0.000 0.597 616 T N 2.252 116.829 114.554 0.039 0.000 2.685 616 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 616 T C -1.215 173.537 174.700 0.087 0.000 1.034 616 T CA 1.578 63.738 62.100 0.100 0.000 1.149 616 T CB -0.772 68.188 68.868 0.152 0.000 0.860 616 T HN 0.144 nan 8.240 nan 0.000 0.449 617 P HA -0.077 nan 4.420 nan 0.000 0.214 617 P C 1.541 178.867 177.300 0.043 0.000 1.163 617 P CA 1.100 64.226 63.100 0.044 0.000 0.883 617 P CB -0.044 31.670 31.700 0.023 0.000 0.788 618 K N -0.233 120.184 120.400 0.030 0.000 2.074 618 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 618 K C 1.812 178.434 176.600 0.036 0.000 1.048 618 K CA 1.605 57.904 56.287 0.020 0.000 0.926 618 K CB -0.432 32.071 32.500 0.005 0.000 0.713 618 K HN -0.027 nan 8.250 nan 0.000 0.444 619 I N 1.428 122.044 120.570 0.077 0.000 2.353 619 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 619 I C 2.262 178.489 176.117 0.184 0.000 1.119 619 I CA 1.247 62.623 61.300 0.127 0.000 1.417 619 I CB -1.215 36.915 38.000 0.217 0.000 1.078 619 I HN 0.308 nan 8.210 nan 0.000 0.421 620 Q N 0.441 120.333 119.800 0.152 0.000 2.084 620 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 620 Q C 2.117 178.185 176.000 0.114 0.000 0.978 620 Q CA 1.735 57.626 55.803 0.146 0.000 0.844 620 Q CB -0.108 28.687 28.738 0.095 0.000 0.898 620 Q HN 0.403 nan 8.270 nan 0.000 0.426 621 E N 0.794 121.035 120.200 0.068 0.000 2.051 621 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 621 E C 1.977 178.588 176.600 0.019 0.000 0.991 621 E CA 1.416 57.838 56.400 0.037 0.000 0.799 621 E CB 0.010 29.721 29.700 0.019 0.000 0.748 621 E HN 0.196 nan 8.360 nan 0.000 0.449 622 Q N -0.608 119.187 119.800 -0.008 0.000 2.050 622 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 622 Q C 2.247 178.172 176.000 -0.125 0.000 0.980 622 Q CA 1.595 57.342 55.803 -0.095 0.000 0.840 622 Q CB -0.643 27.995 28.738 -0.167 0.000 0.898 622 Q HN 0.519 nan 8.270 nan 0.000 0.424 623 Y N 0.619 120.912 120.300 -0.011 0.000 2.293 623 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 623 Y C 2.674 178.566 175.900 -0.014 0.000 1.137 623 Y CA 1.160 59.248 58.100 -0.020 0.000 1.202 623 Y CB -0.002 38.436 38.460 -0.037 0.000 0.990 623 Y HN 0.076 nan 8.280 nan 0.000 0.537 624 R N 0.409 120.985 120.500 0.126 0.000 2.081 624 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 624 R C 2.005 178.328 176.300 0.040 0.000 1.131 624 R CA 1.056 57.200 56.100 0.073 0.000 0.960 624 R CB -0.006 30.325 30.300 0.052 0.000 0.856 624 R HN 0.083 nan 8.270 nan 0.000 0.436 625 R N 0.961 121.470 120.500 0.015 0.000 2.303 625 R HA -0.122 4.218 4.340 -0.000 0.000 0.225 625 R C 1.666 177.960 176.300 -0.009 0.000 1.114 625 R CA 1.104 57.200 56.100 -0.007 0.000 1.007 625 R CB -0.474 29.808 30.300 -0.030 0.000 0.861 625 R HN 0.563 nan 8.270 nan 0.000 0.471 626 I N -5.128 115.445 120.570 0.005 0.000 3.707 626 I HA 0.458 4.628 4.170 -0.000 0.000 0.330 626 I C 0.598 176.743 176.117 0.047 0.000 1.572 626 I CA 0.234 61.540 61.300 0.011 0.000 1.104 626 I CB 0.958 38.951 38.000 -0.012 0.000 1.240 626 I HN 0.061 nan 8.210 nan 0.000 0.475 627 G N 0.832 109.660 108.800 0.047 0.000 2.229 627 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.189 627 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.189 627 G C 0.992 175.922 174.900 0.050 0.000 1.000 627 G CA -0.340 44.787 45.100 0.046 0.000 0.663 627 G HN 1.359 nan 8.290 nan 0.000 0.493 628 G N -1.353 107.491 108.800 0.074 0.000 2.176 628 G HA2 0.466 4.426 3.960 -0.000 0.000 0.232 628 G HA3 0.466 4.426 3.960 -0.000 0.000 0.232 628 G C 1.432 176.365 174.900 0.056 0.000 0.986 628 G CA 0.882 46.020 45.100 0.063 0.000 0.643 628 G HN 2.608 nan 8.290 nan 0.000 0.522 629 G N -1.394 107.462 108.800 0.093 0.000 2.325 629 G HA2 0.618 4.578 3.960 -0.000 0.000 0.295 629 G HA3 0.618 4.578 3.960 -0.000 0.000 0.295 629 G C -0.798 174.132 174.900 0.050 0.000 1.274 629 G CA 0.596 45.670 45.100 -0.043 0.000 0.857 629 G HN 1.537 nan 8.290 nan 0.000 0.499 630 S N 0.602 116.213 115.700 -0.149 0.000 2.462 630 S HA 0.706 5.176 4.470 -0.000 0.000 0.294 630 S C -1.806 172.802 174.600 0.014 0.000 1.144 630 S CA -1.310 56.897 58.200 0.012 0.000 1.088 630 S CB 1.890 65.031 63.200 -0.099 0.000 1.009 630 S HN 0.466 nan 8.310 nan 0.000 0.484 631 P HA 0.215 nan 4.420 nan 0.000 0.263 631 P C 1.219 178.610 177.300 0.151 0.000 1.448 631 P CA -0.164 62.968 63.100 0.053 0.000 0.983 631 P CB -0.044 31.678 31.700 0.038 0.000 1.481 632 I N 0.412 121.088 120.570 0.175 0.000 2.286 632 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 632 I C 2.331 178.626 176.117 0.296 0.000 1.115 632 I CA 1.475 62.905 61.300 0.217 0.000 1.392 632 I CB 0.019 38.042 38.000 0.039 0.000 1.065 632 I HN -0.128 nan 8.210 nan 0.000 0.418 633 K N 0.996 121.559 120.400 0.272 0.000 2.009 633 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 633 K C 2.079 178.803 176.600 0.206 0.000 1.049 633 K CA 2.042 58.567 56.287 0.395 0.000 0.929 633 K CB -0.164 32.530 32.500 0.324 0.000 0.714 633 K HN 0.391 nan 8.250 nan 0.000 0.440 634 I N -0.642 119.972 120.570 0.073 0.000 2.179 634 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 634 I C 2.136 178.262 176.117 0.015 0.000 1.088 634 I CA 1.461 62.734 61.300 -0.044 0.000 1.357 634 I CB -0.424 37.436 38.000 -0.233 0.000 1.051 634 I HN 0.407 nan 8.210 nan 0.000 0.409 635 W N 1.077 122.408 121.300 0.052 0.000 2.338 635 W HA -0.215 4.445 4.660 -0.000 0.000 0.304 635 W C 2.762 179.289 176.519 0.014 0.000 1.212 635 W CA 1.054 58.419 57.345 0.034 0.000 1.264 635 W CB -0.453 29.031 29.460 0.040 0.000 1.142 635 W HN 0.035 nan 8.180 nan 0.000 0.512 636 T N -0.672 114.059 114.554 0.294 0.000 2.833 636 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 636 T C 1.766 176.425 174.700 -0.069 0.000 1.054 636 T CA 1.604 63.777 62.100 0.123 0.000 1.135 636 T CB -0.432 68.555 68.868 0.197 0.000 0.869 636 T HN 0.014 nan 8.240 nan 0.000 0.466 637 S N 0.965 116.653 115.700 -0.020 0.000 2.348 637 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 637 S C 2.212 176.711 174.600 -0.169 0.000 1.033 637 S CA 0.865 58.992 58.200 -0.121 0.000 1.010 637 S CB -0.133 63.100 63.200 0.054 0.000 0.891 637 S HN 0.341 nan 8.310 nan 0.000 0.442 638 K N 1.317 121.718 120.400 0.003 0.000 2.044 638 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 638 K C 2.184 178.774 176.600 -0.015 0.000 1.049 638 K CA 1.180 57.496 56.287 0.049 0.000 0.927 638 K CB -0.650 31.974 32.500 0.207 0.000 0.713 638 K HN 0.354 nan 8.250 nan 0.000 0.443 639 Q N -0.338 119.452 119.800 -0.016 0.000 2.119 639 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 639 Q C 2.218 178.058 176.000 -0.268 0.000 0.972 639 Q CA 1.501 57.246 55.803 -0.097 0.000 0.847 639 Q CB -0.599 28.104 28.738 -0.060 0.000 0.903 639 Q HN 0.473 nan 8.270 nan 0.000 0.433 640 G N 1.141 109.641 108.800 -0.499 0.000 2.453 640 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 640 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 640 G C 1.316 175.865 174.900 -0.585 0.000 1.201 640 G CA 0.803 45.329 45.100 -0.958 0.000 0.784 640 G HN 0.375 nan 8.290 nan 0.000 0.545 641 E N 0.010 119.979 120.200 -0.386 0.000 2.085 641 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 641 E C 2.709 179.305 176.600 -0.006 0.000 0.994 641 E CA 0.822 57.246 56.400 0.040 0.000 0.801 641 E CB -0.362 29.385 29.700 0.078 0.000 0.743 641 E HN 0.398 nan 8.360 nan 0.000 0.453 642 G N 0.777 109.541 108.800 -0.059 0.000 2.471 642 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 642 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 642 G C 1.441 176.295 174.900 -0.077 0.000 1.125 642 G CA 0.543 45.614 45.100 -0.048 0.000 0.775 642 G HN 0.145 nan 8.290 nan 0.000 0.548 643 M N 0.227 119.761 119.600 -0.109 0.000 2.134 643 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 643 M C 2.480 178.731 176.300 -0.083 0.000 1.076 643 M CA 1.133 56.362 55.300 -0.117 0.000 1.143 643 M CB -0.131 32.392 32.600 -0.129 0.000 1.346 643 M HN 0.044 nan 8.290 nan 0.000 0.421 644 V N 1.623 121.531 119.914 -0.010 0.000 2.252 644 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 644 V C 2.351 178.428 176.094 -0.028 0.000 1.056 644 V CA 2.247 64.560 62.300 0.022 0.000 1.022 644 V CB -0.997 30.913 31.823 0.144 0.000 0.641 644 V HN 0.511 nan 8.190 nan 0.000 0.445 645 K N -0.376 120.019 120.400 -0.008 0.000 2.059 645 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 645 K C 2.021 178.588 176.600 -0.055 0.000 1.050 645 K CA 1.751 58.028 56.287 -0.017 0.000 0.927 645 K CB -0.439 32.056 32.500 -0.008 0.000 0.714 645 K HN 0.392 nan 8.250 nan 0.000 0.447 646 L N 0.787 121.960 121.223 -0.084 0.000 2.362 646 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 646 L C 2.141 178.900 176.870 -0.185 0.000 1.134 646 L CA 0.497 55.269 54.840 -0.114 0.000 0.807 646 L CB -0.199 41.794 42.059 -0.110 0.000 0.927 646 L HN 0.171 nan 8.230 nan 0.000 0.447 647 L N -0.764 120.306 121.223 -0.254 0.000 2.270 647 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 647 L C 1.882 178.527 176.870 -0.376 0.000 1.104 647 L CA 0.579 55.128 54.840 -0.485 0.000 0.804 647 L CB -0.286 41.257 42.059 -0.860 0.000 0.937 647 L HN 0.231 nan 8.230 nan 0.000 0.450 648 D N -0.171 120.162 120.400 -0.112 0.000 2.224 648 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 648 D C 1.988 178.299 176.300 0.019 0.000 0.965 648 D CA 0.852 54.908 54.000 0.092 0.000 0.852 648 D CB 0.162 41.020 40.800 0.097 0.000 0.947 648 D HN 0.283 nan 8.370 nan 0.000 0.494 649 E N 0.071 120.240 120.200 -0.052 0.000 2.190 649 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 649 E C 2.416 178.953 176.600 -0.105 0.000 0.978 649 E CA 0.046 56.411 56.400 -0.057 0.000 0.839 649 E CB 0.087 29.753 29.700 -0.057 0.000 0.787 649 E HN 0.320 nan 8.360 nan 0.000 0.473 650 L N 0.162 121.263 121.223 -0.203 0.000 2.095 650 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 650 L C 1.499 178.147 176.870 -0.370 0.000 1.080 650 L CA 0.738 55.339 54.840 -0.398 0.000 0.759 650 L CB 0.140 41.804 42.059 -0.660 0.000 0.914 650 L HN -0.099 nan 8.230 nan 0.000 0.439 651 S N -0.655 114.937 115.700 -0.179 0.000 2.078 651 S HA 0.294 4.764 4.470 -0.000 0.000 0.168 651 S C -1.824 172.862 174.600 0.144 0.000 1.542 651 S CA -1.485 56.746 58.200 0.051 0.000 1.223 651 S CB 0.371 63.686 63.200 0.193 0.000 1.152 651 S HN -0.114 nan 8.310 nan 0.000 0.452 652 P HA -0.083 nan 4.420 nan 0.000 0.217 652 P C 0.696 178.014 177.300 0.029 0.000 1.148 652 P CA 1.312 64.444 63.100 0.052 0.000 0.828 652 P CB -0.048 31.667 31.700 0.026 0.000 0.783 653 N N -1.747 116.973 118.700 0.034 0.000 2.381 653 N HA -0.084 4.655 4.740 -0.000 0.000 0.182 653 N C 1.320 176.817 175.510 -0.022 0.000 1.025 653 N CA 1.451 54.506 53.050 0.008 0.000 0.888 653 N CB -0.303 38.196 38.487 0.020 0.000 0.965 653 N HN 0.292 nan 8.380 nan 0.000 0.438 654 T N -2.967 111.572 114.554 -0.025 0.000 3.023 654 T HA 0.424 4.773 4.350 -0.000 0.000 0.253 654 T C 0.618 175.045 174.700 -0.455 0.000 1.038 654 T CA -0.531 61.489 62.100 -0.133 0.000 0.962 654 T CB 0.195 69.059 68.868 -0.006 0.000 1.018 654 T HN 0.081 nan 8.240 nan 0.000 0.521 655 A N 3.478 126.057 122.820 -0.400 0.000 2.366 655 A HA 0.599 4.918 4.320 -0.000 0.000 0.249 655 A C -2.177 175.269 177.584 -0.230 0.000 1.084 655 A CA -1.510 50.253 52.037 -0.456 0.000 0.794 655 A CB -0.022 18.974 19.000 -0.007 0.000 1.034 655 A HN 0.366 nan 8.150 nan 0.000 0.491 656 P HA 0.296 nan 4.420 nan 0.000 0.277 656 P C -1.070 176.100 177.300 -0.218 0.000 1.240 656 P CA 0.143 63.173 63.100 -0.116 0.000 0.798 656 P CB 0.599 32.278 31.700 -0.036 0.000 0.979 657 H N -0.022 119.052 119.070 0.008 0.000 2.499 657 H HA 0.589 5.145 4.556 -0.000 0.000 0.340 657 H C 0.208 175.552 175.328 0.025 0.000 1.148 657 H CA -0.519 55.545 56.048 0.028 0.000 1.215 657 H CB 1.547 31.330 29.762 0.035 0.000 1.529 657 H HN 0.299 nan 8.280 nan 0.000 0.510 658 K N 2.376 122.876 120.400 0.168 0.000 2.541 658 K HA 0.199 4.519 4.320 -0.000 0.000 0.250 658 K C -1.369 175.281 176.600 0.082 0.000 0.950 658 K CA -0.905 55.394 56.287 0.021 0.000 0.805 658 K CB 1.070 33.525 32.500 -0.076 0.000 1.166 658 K HN 0.651 nan 8.250 nan 0.000 0.430 659 Y N 2.267 122.556 120.300 -0.017 0.000 2.301 659 Y HA 0.494 5.044 4.550 -0.000 0.000 0.325 659 Y C -1.498 174.351 175.900 -0.085 0.000 1.203 659 Y CA -0.552 57.578 58.100 0.049 0.000 1.255 659 Y CB 0.528 38.992 38.460 0.007 0.000 1.232 659 Y HN 0.342 nan 8.280 nan 0.000 0.501 660 Y N 3.331 123.712 120.300 0.136 0.000 2.512 660 Y HA 0.557 5.107 4.550 -0.000 0.000 0.348 660 Y C -0.582 175.371 175.900 0.089 0.000 0.990 660 Y CA -1.706 56.414 58.100 0.033 0.000 1.033 660 Y CB 1.863 40.328 38.460 0.007 0.000 1.259 660 Y HN 0.584 nan 8.280 nan 0.000 0.461 661 I N 2.310 122.952 120.570 0.119 0.000 2.307 661 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 661 I C 0.345 176.337 176.117 -0.209 0.000 1.021 661 I CA -0.400 60.810 61.300 -0.149 0.000 1.224 661 I CB 1.090 38.857 38.000 -0.388 0.000 1.376 661 I HN 0.860 nan 8.210 nan 0.000 0.470 662 G N 7.217 115.932 108.800 -0.142 0.000 2.873 662 G HA2 0.482 4.442 3.960 -0.000 0.000 0.340 662 G HA3 0.482 4.442 3.960 -0.000 0.000 0.340 662 G C -0.615 174.319 174.900 0.057 0.000 1.171 662 G CA -0.284 44.797 45.100 -0.031 0.000 1.113 662 G HN 0.424 nan 8.290 nan 0.000 0.471 663 F N 0.906 120.880 119.950 0.038 0.000 2.385 663 F HA 0.345 4.872 4.527 -0.000 0.000 0.336 663 F C 1.628 177.372 175.800 -0.093 0.000 1.100 663 F CA -1.268 56.732 58.000 0.000 0.000 1.116 663 F CB 2.249 41.274 39.000 0.041 0.000 1.166 663 F HN 0.388 nan 8.300 nan 0.000 0.511 664 R N 1.567 122.041 120.500 -0.044 0.000 2.075 664 R HA -0.068 4.271 4.340 -0.000 0.000 0.226 664 R C 0.708 176.698 176.300 -0.517 0.000 1.114 664 R CA 1.754 57.585 56.100 -0.449 0.000 0.972 664 R CB -0.271 29.457 30.300 -0.953 0.000 0.869 664 R HN 0.711 nan 8.270 nan 0.000 0.437 665 Y N -0.984 119.370 120.300 0.089 0.000 2.531 665 Y HA 0.311 4.860 4.550 -0.000 0.000 0.249 665 Y C -0.172 175.775 175.900 0.080 0.000 1.168 665 Y CA -0.662 57.447 58.100 0.014 0.000 1.226 665 Y CB 0.987 39.342 38.460 -0.176 0.000 1.177 665 Y HN -0.142 nan 8.280 nan 0.000 0.527 666 V N -4.146 115.876 119.914 0.179 0.000 3.147 666 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 666 V C -0.648 175.495 176.094 0.082 0.000 1.209 666 V CA -1.321 61.040 62.300 0.100 0.000 1.023 666 V CB 1.539 33.472 31.823 0.183 0.000 1.059 666 V HN -0.002 nan 8.190 nan 0.000 0.435 667 H N 1.781 120.981 119.070 0.216 0.000 2.848 667 H HA 0.365 4.921 4.556 -0.000 0.000 0.341 667 H C -2.437 173.020 175.328 0.215 0.000 1.060 667 H CA -1.224 54.926 56.048 0.171 0.000 1.444 667 H CB 0.990 30.822 29.762 0.116 0.000 1.446 667 H HN 0.541 nan 8.280 nan 0.000 0.583 668 P HA 0.106 nan 4.420 nan 0.000 0.276 668 P C 0.159 177.534 177.300 0.126 0.000 1.253 668 P CA -0.218 62.975 63.100 0.155 0.000 0.766 668 P CB 0.492 32.206 31.700 0.023 0.000 0.845 669 L N 2.297 123.611 121.223 0.151 0.000 2.452 669 L HA 0.081 4.421 4.340 -0.000 0.000 0.267 669 L C 1.810 178.702 176.870 0.036 0.000 1.188 669 L CA -0.047 54.843 54.840 0.083 0.000 0.821 669 L CB 0.057 42.158 42.059 0.070 0.000 1.102 669 L HN 0.428 nan 8.230 nan 0.000 0.470 670 T N 0.263 114.827 114.554 0.016 0.000 2.624 670 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 670 T C 1.528 176.166 174.700 -0.104 0.000 1.041 670 T CA 1.936 64.028 62.100 -0.013 0.000 1.159 670 T CB -0.168 68.695 68.868 -0.009 0.000 0.863 670 T HN 0.586 nan 8.240 nan 0.000 0.434 671 E N 1.187 121.305 120.200 -0.137 0.000 2.110 671 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 671 E C 2.277 178.694 176.600 -0.306 0.000 0.988 671 E CA 1.063 57.260 56.400 -0.338 0.000 0.804 671 E CB -0.265 29.390 29.700 -0.075 0.000 0.745 671 E HN 0.622 nan 8.360 nan 0.000 0.458 672 E N 0.383 120.530 120.200 -0.089 0.000 2.072 672 E HA -0.139 4.210 4.350 -0.000 0.000 0.191 672 E C 2.067 178.647 176.600 -0.033 0.000 0.985 672 E CA 0.978 57.364 56.400 -0.024 0.000 0.801 672 E CB -0.164 29.575 29.700 0.066 0.000 0.750 672 E HN 0.299 nan 8.360 nan 0.000 0.452 673 A N 1.139 123.945 122.820 -0.024 0.000 1.929 673 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 673 A C 2.151 179.700 177.584 -0.058 0.000 1.176 673 A CA 0.801 52.858 52.037 0.034 0.000 0.628 673 A CB -0.440 18.607 19.000 0.078 0.000 0.816 673 A HN 0.105 nan 8.150 nan 0.000 0.444 674 I N -0.707 119.776 120.570 -0.145 0.000 2.163 674 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 674 I C 2.493 178.521 176.117 -0.148 0.000 1.081 674 I CA 1.748 62.968 61.300 -0.133 0.000 1.353 674 I CB -0.407 37.352 38.000 -0.402 0.000 1.054 674 I HN 0.462 nan 8.210 nan 0.000 0.407 675 E N 0.738 120.783 120.200 -0.260 0.000 2.273 675 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 675 E C 2.014 178.620 176.600 0.009 0.000 1.002 675 E CA 1.237 57.600 56.400 -0.061 0.000 0.828 675 E CB 0.080 29.770 29.700 -0.016 0.000 0.747 675 E HN 0.458 nan 8.360 nan 0.000 0.491 676 E N -0.563 119.641 120.200 0.006 0.000 2.276 676 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 676 E C 1.911 178.548 176.600 0.061 0.000 0.983 676 E CA 0.059 56.502 56.400 0.072 0.000 0.861 676 E CB 0.114 29.905 29.700 0.151 0.000 0.817 676 E HN 0.314 nan 8.360 nan 0.000 0.485 677 M N 0.556 120.083 119.600 -0.122 0.000 2.213 677 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 677 M C 1.880 178.122 176.300 -0.097 0.000 1.062 677 M CA 1.404 56.509 55.300 -0.325 0.000 1.105 677 M CB -0.075 32.198 32.600 -0.545 0.000 1.385 677 M HN 0.079 nan 8.290 nan 0.000 0.417 678 E N 0.256 120.456 120.200 -0.001 0.000 2.028 678 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 678 E C 2.020 178.646 176.600 0.044 0.000 0.984 678 E CA 0.881 57.311 56.400 0.051 0.000 0.800 678 E CB -0.112 29.660 29.700 0.121 0.000 0.758 678 E HN 0.462 nan 8.360 nan 0.000 0.448 679 R N 0.933 121.463 120.500 0.051 0.000 2.226 679 R HA -0.146 4.194 4.340 -0.000 0.000 0.246 679 R C 1.114 177.440 176.300 0.044 0.000 1.161 679 R CA 1.245 57.373 56.100 0.048 0.000 0.997 679 R CB -0.071 30.259 30.300 0.050 0.000 0.870 679 R HN 0.174 nan 8.270 nan 0.000 0.465 680 D N -0.729 119.702 120.400 0.053 0.000 2.339 680 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 680 D C 0.679 176.996 176.300 0.028 0.000 1.050 680 D CA 0.654 54.686 54.000 0.054 0.000 0.856 680 D CB 0.438 41.305 40.800 0.111 0.000 0.922 680 D HN 0.321 nan 8.370 nan 0.000 0.518 681 G N 1.829 110.640 108.800 0.018 0.000 2.359 681 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.298 681 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.298 681 G C 0.133 175.024 174.900 -0.015 0.000 1.030 681 G CA -0.061 45.042 45.100 0.004 0.000 1.149 681 G HN 0.297 nan 8.290 nan 0.000 0.512 682 L N -0.745 120.456 121.223 -0.038 0.000 2.417 682 L HA 0.340 4.680 4.340 -0.000 0.000 0.268 682 L C 1.601 178.421 176.870 -0.082 0.000 1.158 682 L CA -0.400 54.400 54.840 -0.068 0.000 0.819 682 L CB 0.749 42.734 42.059 -0.122 0.000 1.112 682 L HN 0.360 nan 8.230 nan 0.000 0.458 683 E N 1.004 121.154 120.200 -0.082 0.000 2.216 683 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 683 E C 0.391 176.929 176.600 -0.102 0.000 0.973 683 E CA 0.323 56.678 56.400 -0.076 0.000 0.851 683 E CB 0.536 30.199 29.700 -0.061 0.000 0.804 683 E HN 0.352 nan 8.360 nan 0.000 0.477 684 R N 0.495 120.919 120.500 -0.127 0.000 2.533 684 R HA 0.550 4.890 4.340 -0.000 0.000 0.288 684 R C -1.968 174.200 176.300 -0.221 0.000 1.039 684 R CA -0.353 55.660 56.100 -0.145 0.000 0.909 684 R CB 1.718 31.974 30.300 -0.074 0.000 1.195 684 R HN -0.015 nan 8.270 nan 0.000 0.438 685 A N 6.378 128.959 122.820 -0.397 0.000 2.330 685 A HA 0.567 4.887 4.320 -0.000 0.000 0.313 685 A C -0.619 176.764 177.584 -0.335 0.000 1.124 685 A CA -0.797 50.875 52.037 -0.608 0.000 0.774 685 A CB 0.813 18.968 19.000 -1.409 0.000 1.198 685 A HN 0.705 nan 8.150 nan 0.000 0.465 686 I N 2.663 123.200 120.570 -0.056 0.000 2.354 686 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 686 I C 0.686 176.993 176.117 0.316 0.000 1.007 686 I CA -0.427 60.978 61.300 0.174 0.000 1.167 686 I CB 1.786 39.854 38.000 0.113 0.000 1.320 686 I HN 0.709 nan 8.210 nan 0.000 0.458 687 A N 7.756 130.880 122.820 0.507 0.000 2.437 687 A HA 0.269 4.589 4.320 -0.000 0.000 0.303 687 A C -0.534 177.236 177.584 0.311 0.000 1.324 687 A CA -0.037 52.292 52.037 0.486 0.000 0.983 687 A CB -0.278 19.022 19.000 0.500 0.000 1.142 687 A HN 0.750 nan 8.150 nan 0.000 0.541 688 F N 4.052 124.075 119.950 0.122 0.000 2.308 688 F HA 0.276 4.802 4.527 -0.000 0.000 0.370 688 F C 0.756 176.642 175.800 0.143 0.000 1.100 688 F CA -0.714 57.317 58.000 0.052 0.000 1.108 688 F CB 0.720 39.707 39.000 -0.021 0.000 1.293 688 F HN 0.512 nan 8.300 nan 0.000 0.478 689 T N 4.063 118.927 114.554 0.516 0.000 2.930 689 T HA -0.001 4.349 4.350 -0.000 0.000 0.306 689 T C 0.886 175.757 174.700 0.286 0.000 1.045 689 T CA -0.241 62.090 62.100 0.385 0.000 1.134 689 T CB 1.014 70.155 68.868 0.455 0.000 0.961 689 T HN 0.684 nan 8.240 nan 0.000 0.545 690 Q N 2.978 122.820 119.800 0.070 0.000 2.360 690 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 690 Q C -0.788 175.158 176.000 -0.089 0.000 0.915 690 Q CA 0.363 56.136 55.803 -0.052 0.000 0.943 690 Q CB 0.188 28.795 28.738 -0.218 0.000 1.064 690 Q HN 0.734 nan 8.270 nan 0.000 0.511 691 Y N 0.391 120.733 120.300 0.070 0.000 2.367 691 Y HA 0.216 4.766 4.550 0.000 0.000 0.342 691 Y C -1.434 174.324 175.900 -0.237 0.000 0.979 691 Y CA -2.414 55.669 58.100 -0.028 0.000 1.161 691 Y CB 1.005 39.501 38.460 0.060 0.000 1.155 691 Y HN -0.011 nan 8.280 nan 0.000 0.503 692 P HA -0.134 nan 4.420 nan 0.000 0.217 692 P C -0.434 176.676 177.300 -0.317 0.000 1.150 692 P CA 1.323 63.818 63.100 -1.008 0.000 0.832 692 P CB 0.330 31.485 31.700 -0.908 0.000 0.787 693 Q N -1.252 118.528 119.800 -0.034 0.000 2.257 693 Q HA 0.303 4.643 4.340 -0.000 0.000 0.255 693 Q C -0.782 175.376 176.000 0.263 0.000 0.920 693 Q CA -0.531 55.340 55.803 0.115 0.000 0.927 693 Q CB 0.434 29.213 28.738 0.068 0.000 1.229 693 Q HN 0.139 nan 8.270 nan 0.000 0.433 694 Y N 1.322 121.709 120.300 0.145 0.000 2.359 694 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 694 Y C -0.252 175.742 175.900 0.155 0.000 1.058 694 Y CA 0.234 58.410 58.100 0.128 0.000 1.244 694 Y CB 0.851 39.367 38.460 0.094 0.000 1.187 694 Y HN 0.619 nan 8.280 nan 0.000 0.510 695 S N 3.779 119.255 115.700 -0.373 0.000 2.570 695 S HA 0.311 4.781 4.470 -0.000 0.000 0.286 695 S C 0.112 174.339 174.600 -0.622 0.000 1.099 695 S CA -0.868 57.156 58.200 -0.294 0.000 0.913 695 S CB 0.899 63.845 63.200 -0.423 0.000 1.085 695 S HN 0.937 nan 8.310 nan 0.000 0.480 696 C N 2.133 121.265 119.300 -0.280 0.000 2.481 696 C HA 0.061 4.521 4.460 -0.000 0.000 0.275 696 C C 2.721 177.567 174.990 -0.240 0.000 1.419 696 C CA 0.941 59.834 59.018 -0.210 0.000 1.773 696 C CB -1.579 26.150 27.740 -0.019 0.000 1.862 696 C HN 0.926 nan 8.230 nan 0.000 0.530 697 S N 0.681 116.213 115.700 -0.281 0.000 2.496 697 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 697 S C 1.383 175.803 174.600 -0.300 0.000 0.996 697 S CA 1.467 59.519 58.200 -0.247 0.000 0.927 697 S CB -0.529 62.523 63.200 -0.246 0.000 0.774 697 S HN 0.753 nan 8.310 nan 0.000 0.524 698 T N -1.039 113.219 114.554 -0.494 0.000 3.587 698 T HA 0.137 4.487 4.350 -0.000 0.000 0.221 698 T C 1.836 176.200 174.700 -0.560 0.000 0.921 698 T CA 0.902 62.568 62.100 -0.724 0.000 1.426 698 T CB -1.225 66.733 68.868 -1.517 0.000 1.340 698 T HN 0.148 nan 8.240 nan 0.000 0.423 699 T N 1.697 115.867 114.554 -0.640 0.000 2.720 699 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 699 T C 2.187 176.742 174.700 -0.242 0.000 1.037 699 T CA 1.588 63.507 62.100 -0.301 0.000 1.144 699 T CB -1.160 67.525 68.868 -0.304 0.000 0.864 699 T HN 0.617 nan 8.240 nan 0.000 0.444 700 G N 0.533 109.071 108.800 -0.437 0.000 2.446 700 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 700 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 700 G C 1.868 176.747 174.900 -0.035 0.000 1.168 700 G CA 1.273 46.291 45.100 -0.137 0.000 0.771 700 G HN 0.525 nan 8.290 nan 0.000 0.551 701 S N 0.222 115.874 115.700 -0.080 0.000 2.368 701 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 701 S C 2.679 177.285 174.600 0.010 0.000 1.030 701 S CA 1.867 60.055 58.200 -0.020 0.000 0.999 701 S CB -0.416 62.770 63.200 -0.024 0.000 0.844 701 S HN 0.306 nan 8.310 nan 0.000 0.459 702 S N 1.417 117.124 115.700 0.012 0.000 2.382 702 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 702 S C 1.758 176.420 174.600 0.102 0.000 1.027 702 S CA 1.329 59.568 58.200 0.065 0.000 0.991 702 S CB -0.413 62.870 63.200 0.138 0.000 0.823 702 S HN 0.473 nan 8.310 nan 0.000 0.469 703 L N 1.354 122.652 121.223 0.125 0.000 2.131 703 L HA -0.019 4.320 4.340 -0.000 0.000 0.206 703 L C 1.906 178.893 176.870 0.194 0.000 1.087 703 L CA 0.735 55.701 54.840 0.211 0.000 0.767 703 L CB -0.621 41.580 42.059 0.237 0.000 0.917 703 L HN 0.234 nan 8.230 nan 0.000 0.441 704 N N 0.611 119.395 118.700 0.140 0.000 2.381 704 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 704 N C 1.805 177.384 175.510 0.114 0.000 1.025 704 N CA 1.241 54.377 53.050 0.144 0.000 0.888 704 N CB -0.124 38.431 38.487 0.113 0.000 0.965 704 N HN 0.282 nan 8.380 nan 0.000 0.438 705 A N 0.819 123.680 122.820 0.069 0.000 1.929 705 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 705 A C 2.242 179.831 177.584 0.008 0.000 1.176 705 A CA 0.627 52.685 52.037 0.035 0.000 0.628 705 A CB -0.410 18.603 19.000 0.022 0.000 0.816 705 A HN 0.182 nan 8.150 nan 0.000 0.444 706 I N -1.833 118.726 120.570 -0.018 0.000 2.252 706 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 706 I C 2.475 178.447 176.117 -0.240 0.000 1.102 706 I CA 1.576 62.803 61.300 -0.122 0.000 1.385 706 I CB -0.382 37.488 38.000 -0.217 0.000 1.064 706 I HN 0.565 nan 8.210 nan 0.000 0.414 707 Y N 2.088 122.107 120.300 -0.467 0.000 2.163 707 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 707 Y C 2.622 178.375 175.900 -0.245 0.000 1.136 707 Y CA 1.367 59.080 58.100 -0.645 0.000 1.147 707 Y CB -0.394 37.755 38.460 -0.518 0.000 0.987 707 Y HN -0.091 nan 8.280 nan 0.000 0.509 708 R N -1.084 119.188 120.500 -0.380 0.000 2.159 708 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 708 R C 2.054 178.190 176.300 -0.274 0.000 1.131 708 R CA 1.671 57.552 56.100 -0.364 0.000 0.982 708 R CB -0.712 29.534 30.300 -0.090 0.000 0.868 708 R HN 0.539 nan 8.270 nan 0.000 0.453 709 Y N -0.279 119.849 120.300 -0.285 0.000 2.263 709 Y HA -0.210 4.339 4.550 -0.000 0.000 0.292 709 Y C 1.356 177.054 175.900 -0.338 0.000 1.130 709 Y CA 1.330 59.265 58.100 -0.276 0.000 1.179 709 Y CB -0.111 38.179 38.460 -0.283 0.000 0.998 709 Y HN -0.017 nan 8.280 nan 0.000 0.532 710 Y N -0.376 119.681 120.300 -0.406 0.000 2.475 710 Y HA -0.040 4.510 4.550 -0.000 0.000 0.289 710 Y C 2.407 178.080 175.900 -0.379 0.000 1.121 710 Y CA 1.209 59.081 58.100 -0.380 0.000 1.257 710 Y CB -0.498 37.852 38.460 -0.184 0.000 1.026 710 Y HN 0.229 nan 8.280 nan 0.000 0.555 711 N N -0.278 118.206 118.700 -0.360 0.000 2.457 711 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 711 N C 1.506 176.866 175.510 -0.251 0.000 1.050 711 N CA 0.437 53.286 53.050 -0.335 0.000 0.906 711 N CB 0.251 38.407 38.487 -0.551 0.000 0.968 711 N HN 0.388 nan 8.380 nan 0.000 0.445 712 Q N 0.287 119.904 119.800 -0.305 0.000 2.178 712 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 712 Q C 1.739 177.573 176.000 -0.277 0.000 0.960 712 Q CA 0.499 56.148 55.803 -0.257 0.000 0.843 712 Q CB -0.544 28.042 28.738 -0.254 0.000 0.927 712 Q HN 0.124 nan 8.270 nan 0.000 0.487 713 V N 0.960 120.608 119.914 -0.444 0.000 3.541 713 V HA -0.027 4.093 4.120 -0.000 0.000 0.272 713 V C 1.343 177.305 176.094 -0.220 0.000 1.215 713 V CA 1.588 63.652 62.300 -0.394 0.000 1.176 713 V CB -0.990 30.431 31.823 -0.669 0.000 0.854 713 V HN 0.632 nan 8.190 nan 0.000 0.496 714 G N 1.395 110.093 108.800 -0.170 0.000 3.327 714 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.227 714 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.227 714 G C 0.712 175.595 174.900 -0.029 0.000 1.287 714 G CA 0.814 45.863 45.100 -0.084 0.000 0.953 714 G HN 0.808 nan 8.290 nan 0.000 0.549 715 R N 1.392 121.880 120.500 -0.019 0.000 2.840 715 R HA 0.515 4.855 4.340 -0.000 0.000 0.282 715 R C 0.547 176.949 176.300 0.170 0.000 1.133 715 R CA 0.510 56.643 56.100 0.055 0.000 1.208 715 R CB 0.151 30.480 30.300 0.049 0.000 1.160 715 R HN 0.638 nan 8.270 nan 0.000 0.576 716 K N -0.765 119.759 120.400 0.206 0.000 2.306 716 K HA 0.541 4.861 4.320 -0.000 0.000 0.236 716 K C -2.746 174.050 176.600 0.326 0.000 1.013 716 K CA -2.302 54.142 56.287 0.261 0.000 0.857 716 K CB 0.902 33.471 32.500 0.115 0.000 1.214 716 K HN 0.226 nan 8.250 nan 0.000 0.449 717 P HA -0.099 nan 4.420 nan 0.000 0.264 717 P C 0.056 177.493 177.300 0.228 0.000 1.179 717 P CA 0.215 63.473 63.100 0.264 0.000 0.763 717 P CB 0.448 32.197 31.700 0.081 0.000 0.806 718 T N -1.590 113.114 114.554 0.250 0.000 3.044 718 T HA 0.374 4.724 4.350 -0.000 0.000 0.260 718 T C 0.473 175.213 174.700 0.067 0.000 1.019 718 T CA -0.046 62.134 62.100 0.134 0.000 0.921 718 T CB -0.234 68.711 68.868 0.127 0.000 1.053 718 T HN 0.198 nan 8.240 nan 0.000 0.533 719 M N 1.468 121.101 119.600 0.055 0.000 2.690 719 M HA 0.495 4.975 4.480 -0.000 0.000 0.302 719 M C -1.056 175.191 176.300 -0.087 0.000 1.234 719 M CA -1.157 54.094 55.300 -0.081 0.000 0.853 719 M CB 2.556 35.008 32.600 -0.247 0.000 1.748 719 M HN -0.060 nan 8.290 nan 0.000 0.469 720 K N 0.608 120.936 120.400 -0.120 0.000 2.267 720 K HA 0.392 4.712 4.320 -0.000 0.000 0.282 720 K C -1.695 174.865 176.600 -0.068 0.000 1.078 720 K CA -0.349 55.904 56.287 -0.056 0.000 0.903 720 K CB 0.469 32.946 32.500 -0.039 0.000 1.111 720 K HN 0.501 nan 8.250 nan 0.000 0.475 721 W N 2.073 123.359 121.300 -0.022 0.000 2.183 721 W HA 0.273 4.933 4.660 -0.000 0.000 0.348 721 W C 0.315 176.952 176.519 0.197 0.000 1.257 721 W CA 0.333 57.740 57.345 0.103 0.000 1.324 721 W CB 1.507 31.010 29.460 0.071 0.000 1.144 721 W HN 0.860 nan 8.180 nan 0.000 0.622 722 S N -0.092 116.017 115.700 0.682 0.000 2.615 722 S HA 0.680 5.150 4.470 -0.000 0.000 0.268 722 S C -1.116 173.739 174.600 0.424 0.000 1.146 722 S CA -0.971 57.547 58.200 0.530 0.000 0.818 722 S CB 1.836 65.282 63.200 0.411 0.000 1.111 722 S HN 0.511 nan 8.310 nan 0.000 0.465 723 T N 0.393 115.035 114.554 0.146 0.000 2.923 723 T HA 0.618 4.967 4.350 -0.000 0.000 0.311 723 T C -1.744 172.813 174.700 -0.238 0.000 1.183 723 T CA -0.681 61.340 62.100 -0.132 0.000 1.020 723 T CB 1.018 69.588 68.868 -0.497 0.000 1.165 723 T HN 0.687 nan 8.240 nan 0.000 0.482 724 I N 4.850 125.255 120.570 -0.276 0.000 2.412 724 I HA 0.274 4.444 4.170 -0.000 0.000 0.279 724 I C 0.906 177.098 176.117 0.125 0.000 1.063 724 I CA -0.541 60.631 61.300 -0.213 0.000 1.193 724 I CB 1.082 38.773 38.000 -0.515 0.000 1.370 724 I HN 0.718 nan 8.210 nan 0.000 0.479 725 D N 6.546 127.029 120.400 0.138 0.000 2.349 725 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 725 D C 0.533 177.072 176.300 0.399 0.000 1.016 725 D CA 0.093 54.248 54.000 0.258 0.000 0.870 725 D CB 0.593 41.489 40.800 0.160 0.000 0.917 725 D HN 0.559 nan 8.370 nan 0.000 0.524 726 R N -1.040 119.712 120.500 0.418 0.000 2.753 726 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 726 R C -1.796 174.839 176.300 0.558 0.000 1.034 726 R CA -1.041 55.309 56.100 0.416 0.000 0.869 726 R CB 0.171 30.635 30.300 0.273 0.000 1.264 726 R HN 0.142 nan 8.270 nan 0.000 0.481 727 W N 0.401 121.819 121.300 0.197 0.000 1.021 727 W HA 0.229 4.889 4.660 0.000 0.000 0.324 727 W C -2.763 173.880 176.519 0.206 0.000 0.932 727 W CA -1.484 55.976 57.345 0.192 0.000 1.145 727 W CB -0.247 29.325 29.460 0.186 0.000 1.215 727 W HN 0.525 nan 8.180 nan 0.000 0.463 728 P HA -0.083 nan 4.420 nan 0.000 0.225 728 P C 1.169 178.539 177.300 0.117 0.000 1.156 728 P CA 1.966 65.093 63.100 0.046 0.000 0.787 728 P CB 0.144 31.863 31.700 0.030 0.000 0.802 729 T N -5.158 109.509 114.554 0.188 0.000 3.252 729 T HA 0.059 4.409 4.350 -0.000 0.000 0.286 729 T C 0.555 175.402 174.700 0.245 0.000 1.013 729 T CA -0.507 61.697 62.100 0.174 0.000 0.914 729 T CB -1.139 67.793 68.868 0.107 0.000 1.131 729 T HN 0.096 nan 8.240 nan 0.000 0.529 730 H N 3.359 122.595 119.070 0.277 0.000 3.145 730 H HA -0.023 4.533 4.556 -0.000 0.000 0.288 730 H C 1.794 177.240 175.328 0.197 0.000 0.969 730 H CA 0.657 56.872 56.048 0.278 0.000 1.444 730 H CB 0.606 30.575 29.762 0.346 0.000 1.500 730 H HN 0.549 nan 8.280 nan 0.000 0.552 731 H N 5.140 124.067 119.070 -0.239 0.000 2.362 731 H HA -0.200 4.355 4.556 -0.000 0.000 0.294 731 H C 1.631 176.971 175.328 0.019 0.000 1.113 731 H CA 1.722 57.705 56.048 -0.108 0.000 1.253 731 H CB -0.336 29.334 29.762 -0.154 0.000 1.363 731 H HN 0.596 nan 8.280 nan 0.000 0.494 732 L N -0.035 120.887 121.223 -0.502 0.000 2.156 732 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 732 L C 2.936 179.872 176.870 0.110 0.000 1.095 732 L CA 0.755 55.521 54.840 -0.122 0.000 0.770 732 L CB -0.373 41.650 42.059 -0.062 0.000 0.914 732 L HN 0.188 nan 8.230 nan 0.000 0.439 733 L N 0.073 121.480 121.223 0.307 0.000 2.017 733 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 733 L C 2.392 179.339 176.870 0.128 0.000 1.073 733 L CA 1.775 56.767 54.840 0.254 0.000 0.745 733 L CB -0.396 41.950 42.059 0.479 0.000 0.894 733 L HN 0.048 nan 8.230 nan 0.000 0.432 734 I N -0.256 120.444 120.570 0.217 0.000 2.286 734 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 734 I C 2.555 178.754 176.117 0.138 0.000 1.115 734 I CA 1.457 62.892 61.300 0.225 0.000 1.392 734 I CB -1.360 36.729 38.000 0.149 0.000 1.065 734 I HN 0.576 nan 8.210 nan 0.000 0.418 735 Q N 0.059 119.902 119.800 0.071 0.000 2.119 735 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 735 Q C 2.598 178.584 176.000 -0.023 0.000 0.972 735 Q CA 1.880 57.704 55.803 0.035 0.000 0.847 735 Q CB 0.085 28.841 28.738 0.030 0.000 0.903 735 Q HN 0.496 nan 8.270 nan 0.000 0.433 736 C N -0.131 119.099 119.300 -0.117 0.000 2.429 736 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 736 C C 2.275 177.038 174.990 -0.379 0.000 1.262 736 C CA 0.545 59.368 59.018 -0.325 0.000 1.733 736 C CB -1.210 26.228 27.740 -0.503 0.000 2.010 736 C HN 0.555 nan 8.230 nan 0.000 0.483 737 F N 1.380 121.230 119.950 -0.167 0.000 2.102 737 F HA -0.145 4.382 4.527 0.000 0.000 0.298 737 F C 2.608 178.388 175.800 -0.032 0.000 1.105 737 F CA 1.245 59.183 58.000 -0.103 0.000 1.239 737 F CB -0.507 38.480 39.000 -0.022 0.000 0.991 737 F HN 0.158 nan 8.300 nan 0.000 0.474 738 A N -0.123 122.803 122.820 0.175 0.000 1.933 738 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 738 A C 1.764 179.398 177.584 0.083 0.000 1.175 738 A CA 2.088 54.186 52.037 0.102 0.000 0.628 738 A CB -0.700 18.336 19.000 0.060 0.000 0.814 738 A HN 0.275 nan 8.150 nan 0.000 0.444 739 D N -0.929 119.510 120.400 0.066 0.000 2.117 739 D HA -0.094 4.545 4.640 -0.000 0.000 0.198 739 D C 1.687 178.094 176.300 0.178 0.000 0.982 739 D CA 1.269 55.325 54.000 0.093 0.000 0.828 739 D CB -0.594 40.249 40.800 0.073 0.000 0.967 739 D HN 0.723 nan 8.370 nan 0.000 0.464 740 H N -0.200 118.875 119.070 0.008 0.000 2.457 740 H HA 0.044 4.600 4.556 -0.000 0.000 0.294 740 H C 2.106 177.436 175.328 0.005 0.000 1.064 740 H CA 0.206 56.250 56.048 -0.007 0.000 1.330 740 H CB 0.425 30.175 29.762 -0.020 0.000 1.395 740 H HN 0.133 nan 8.280 nan 0.000 0.541 741 I N 0.571 121.229 120.570 0.148 0.000 2.233 741 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 741 I C 2.139 178.289 176.117 0.055 0.000 1.093 741 I CA 0.790 62.127 61.300 0.061 0.000 1.380 741 I CB -0.139 37.876 38.000 0.024 0.000 1.067 741 I HN 0.195 nan 8.210 nan 0.000 0.413 742 L N 0.855 122.117 121.223 0.065 0.000 2.042 742 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 742 L C 2.624 179.545 176.870 0.084 0.000 1.076 742 L CA 1.609 56.487 54.840 0.063 0.000 0.749 742 L CB -0.630 41.464 42.059 0.059 0.000 0.893 742 L HN 0.236 nan 8.230 nan 0.000 0.432 743 K N -0.203 120.245 120.400 0.081 0.000 2.097 743 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 743 K C 2.081 178.739 176.600 0.098 0.000 1.049 743 K CA 1.208 57.545 56.287 0.083 0.000 0.933 743 K CB 0.127 32.643 32.500 0.028 0.000 0.717 743 K HN 0.167 nan 8.250 nan 0.000 0.442 744 E N 0.751 120.975 120.200 0.039 0.000 2.112 744 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 744 E C 2.070 178.836 176.600 0.278 0.000 0.979 744 E CA 0.690 57.099 56.400 0.016 0.000 0.814 744 E CB -0.114 29.590 29.700 0.006 0.000 0.762 744 E HN 0.354 nan 8.360 nan 0.000 0.460 745 L N 1.227 122.602 121.223 0.252 0.000 2.081 745 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 745 L C 1.467 178.545 176.870 0.348 0.000 1.080 745 L CA 1.202 56.215 54.840 0.287 0.000 0.754 745 L CB -0.344 41.762 42.059 0.078 0.000 0.893 745 L HN -0.012 nan 8.230 nan 0.000 0.433 746 D N -1.638 118.918 120.400 0.260 0.000 2.378 746 D HA -0.112 4.528 4.640 -0.000 0.000 0.227 746 D C 1.514 177.922 176.300 0.181 0.000 1.012 746 D CA 0.776 54.894 54.000 0.197 0.000 0.905 746 D CB -0.041 40.843 40.800 0.140 0.000 0.895 746 D HN 0.349 nan 8.370 nan 0.000 0.532 747 H N -1.584 117.532 119.070 0.076 0.000 2.575 747 H HA 0.238 4.794 4.556 -0.000 0.000 0.267 747 H C -0.108 175.125 175.328 -0.158 0.000 0.966 747 H CA -0.105 55.899 56.048 -0.073 0.000 1.165 747 H CB 0.098 29.758 29.762 -0.170 0.000 1.433 747 H HN 0.006 nan 8.280 nan 0.000 0.544 748 F N 0.813 120.812 119.950 0.081 0.000 2.377 748 F HA 0.337 4.864 4.527 -0.000 0.000 0.328 748 F C -1.751 174.057 175.800 0.013 0.000 1.094 748 F CA -3.054 54.967 58.000 0.036 0.000 1.093 748 F CB 0.478 39.493 39.000 0.024 0.000 1.214 748 F HN -0.132 nan 8.300 nan 0.000 0.518 749 P HA -0.012 nan 4.420 nan 0.000 0.261 749 P C 0.486 177.846 177.300 0.099 0.000 1.183 749 P CA 0.077 63.236 63.100 0.098 0.000 0.761 749 P CB 0.372 32.120 31.700 0.080 0.000 0.785 750 L N 2.772 124.033 121.223 0.063 0.000 2.151 750 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 750 L C 1.889 178.784 176.870 0.041 0.000 1.084 750 L CA 1.940 56.810 54.840 0.049 0.000 0.764 750 L CB -1.160 40.917 42.059 0.030 0.000 0.891 750 L HN 0.428 nan 8.230 nan 0.000 0.435 751 E N -1.092 119.131 120.200 0.039 0.000 2.474 751 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 751 E C 1.716 178.332 176.600 0.027 0.000 1.041 751 E CA 0.300 56.717 56.400 0.028 0.000 0.874 751 E CB 0.168 29.882 29.700 0.022 0.000 0.914 751 E HN 0.273 nan 8.360 nan 0.000 0.498 752 K N 0.222 120.648 120.400 0.043 0.000 2.373 752 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 752 K C 1.693 178.284 176.600 -0.015 0.000 1.054 752 K CA -0.053 56.252 56.287 0.031 0.000 1.065 752 K CB 0.366 32.912 32.500 0.077 0.000 0.886 752 K HN -0.114 nan 8.250 nan 0.000 0.546 753 R N 0.388 120.888 120.500 -0.000 0.000 2.103 753 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 753 R C 1.605 177.846 176.300 -0.098 0.000 1.142 753 R CA 2.219 58.284 56.100 -0.058 0.000 0.960 753 R CB -0.183 30.123 30.300 0.010 0.000 0.858 753 R HN 0.273 nan 8.270 nan 0.000 0.439 754 S N -0.244 115.427 115.700 -0.049 0.000 2.515 754 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 754 S C 1.197 175.765 174.600 -0.053 0.000 0.987 754 S CA 0.562 58.738 58.200 -0.040 0.000 0.936 754 S CB 0.200 63.392 63.200 -0.013 0.000 0.766 754 S HN 0.302 nan 8.310 nan 0.000 0.528 755 E N 1.235 121.392 120.200 -0.071 0.000 2.447 755 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 755 E C 0.258 176.785 176.600 -0.121 0.000 1.028 755 E CA -0.023 56.335 56.400 -0.071 0.000 0.876 755 E CB -0.023 29.649 29.700 -0.047 0.000 0.885 755 E HN 0.386 nan 8.360 nan 0.000 0.500 756 V N 2.293 122.075 119.914 -0.219 0.000 2.617 756 V HA -0.057 4.062 4.120 -0.000 0.000 0.304 756 V C 0.582 176.546 176.094 -0.217 0.000 1.040 756 V CA 0.168 62.257 62.300 -0.352 0.000 1.149 756 V CB 0.941 32.348 31.823 -0.693 0.000 0.914 756 V HN -0.141 nan 8.190 nan 0.000 0.487 757 V N 6.757 126.566 119.914 -0.175 0.000 2.407 757 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 757 V C 0.180 176.201 176.094 -0.120 0.000 1.037 757 V CA -0.377 61.863 62.300 -0.100 0.000 0.900 757 V CB 1.497 33.280 31.823 -0.066 0.000 0.983 757 V HN 0.630 nan 8.190 nan 0.000 0.459 758 I N 6.358 126.876 120.570 -0.087 0.000 2.301 758 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 758 I C -0.237 175.777 176.117 -0.171 0.000 1.046 758 I CA -0.070 61.108 61.300 -0.203 0.000 1.282 758 I CB 0.656 38.488 38.000 -0.279 0.000 1.409 758 I HN 0.354 nan 8.210 nan 0.000 0.484 759 L N 7.373 128.468 121.223 -0.213 0.000 2.272 759 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 759 L C -0.543 176.201 176.870 -0.211 0.000 1.045 759 L CA -0.475 54.291 54.840 -0.124 0.000 0.842 759 L CB 0.275 42.287 42.059 -0.080 0.000 1.224 759 L HN 0.423 nan 8.230 nan 0.000 0.430 760 F N 1.743 121.629 119.950 -0.107 0.000 2.472 760 F HA 0.143 4.670 4.527 -0.000 0.000 0.364 760 F C 0.929 176.582 175.800 -0.245 0.000 1.090 760 F CA 0.306 58.193 58.000 -0.188 0.000 1.188 760 F CB 1.257 40.118 39.000 -0.231 0.000 1.105 760 F HN 0.308 nan 8.300 nan 0.000 0.536 761 S N 3.272 118.927 115.700 -0.075 0.000 2.498 761 S HA 0.844 5.314 4.470 -0.000 0.000 0.317 761 S C -0.595 173.930 174.600 -0.126 0.000 1.090 761 S CA -0.482 57.638 58.200 -0.134 0.000 1.089 761 S CB 0.500 63.653 63.200 -0.079 0.000 0.997 761 S HN 0.772 nan 8.310 nan 0.000 0.470 762 A N 3.907 126.595 122.820 -0.220 0.000 2.380 762 A HA 0.683 5.003 4.320 -0.000 0.000 0.315 762 A C -1.001 176.702 177.584 0.199 0.000 1.101 762 A CA -0.740 51.284 52.037 -0.023 0.000 0.771 762 A CB 0.411 19.306 19.000 -0.176 0.000 1.287 762 A HN 0.957 nan 8.150 nan 0.000 0.436 763 H N 0.815 120.086 119.070 0.334 0.000 3.004 763 H HA 0.263 4.818 4.556 -0.000 0.000 0.316 763 H C 1.080 176.744 175.328 0.560 0.000 1.014 763 H CA 1.665 57.902 56.048 0.315 0.000 1.454 763 H CB 0.781 30.634 29.762 0.152 0.000 1.472 763 H HN 0.652 nan 8.280 nan 0.000 0.571 764 S N 2.773 118.834 115.700 0.603 0.000 2.596 764 S HA 0.331 4.801 4.470 -0.000 0.000 0.260 764 S C -0.242 174.734 174.600 0.627 0.000 1.336 764 S CA -0.651 57.943 58.200 0.656 0.000 0.993 764 S CB 0.300 63.848 63.200 0.579 0.000 0.923 764 S HN 0.471 nan 8.310 nan 0.000 0.567 765 L N 2.472 123.895 121.223 0.333 0.000 2.370 765 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 765 L C -2.461 174.096 176.870 -0.522 0.000 1.002 765 L CA -2.564 52.210 54.840 -0.109 0.000 0.818 765 L CB 2.354 44.313 42.059 -0.166 0.000 1.325 765 L HN 0.490 nan 8.230 nan 0.000 0.418 766 P HA 0.090 nan 4.420 nan 0.000 0.268 766 P C 0.532 177.481 177.300 -0.585 0.000 1.205 766 P CA -0.323 61.992 63.100 -1.310 0.000 0.771 766 P CB 0.498 31.524 31.700 -1.123 0.000 0.858 767 M N 1.909 121.264 119.600 -0.408 0.000 2.267 767 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 767 M C 1.750 177.929 176.300 -0.202 0.000 1.063 767 M CA 1.893 57.054 55.300 -0.232 0.000 1.090 767 M CB -1.800 30.715 32.600 -0.142 0.000 1.392 767 M HN 0.397 nan 8.290 nan 0.000 0.422 768 S N -0.853 114.712 115.700 -0.225 0.000 2.423 768 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 768 S C 1.934 176.436 174.600 -0.164 0.000 1.014 768 S CA 0.994 59.094 58.200 -0.166 0.000 0.965 768 S CB -0.783 62.324 63.200 -0.156 0.000 0.785 768 S HN 0.289 nan 8.310 nan 0.000 0.495 769 V N 1.242 121.024 119.914 -0.220 0.000 2.446 769 V HA -0.022 4.098 4.120 -0.000 0.000 0.244 769 V C 2.591 178.602 176.094 -0.138 0.000 1.039 769 V CA 1.060 63.250 62.300 -0.183 0.000 1.045 769 V CB -0.542 31.137 31.823 -0.240 0.000 0.681 769 V HN 0.415 nan 8.190 nan 0.000 0.459 770 V N 0.985 120.803 119.914 -0.159 0.000 2.295 770 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 770 V C 2.247 178.290 176.094 -0.085 0.000 1.049 770 V CA 2.113 64.342 62.300 -0.119 0.000 1.024 770 V CB -0.766 30.963 31.823 -0.156 0.000 0.648 770 V HN 0.584 nan 8.190 nan 0.000 0.447 771 N N 0.662 119.307 118.700 -0.091 0.000 2.453 771 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 771 N C 1.799 177.279 175.510 -0.051 0.000 1.041 771 N CA 1.028 54.038 53.050 -0.066 0.000 0.900 771 N CB -0.319 38.128 38.487 -0.066 0.000 0.961 771 N HN 0.676 nan 8.380 nan 0.000 0.443 772 R N -0.321 120.145 120.500 -0.056 0.000 2.299 772 R HA 0.184 4.524 4.340 -0.000 0.000 0.197 772 R C 0.750 177.036 176.300 -0.023 0.000 0.971 772 R CA 0.874 56.950 56.100 -0.040 0.000 1.030 772 R CB 0.099 30.373 30.300 -0.045 0.000 0.932 772 R HN -0.003 nan 8.270 nan 0.000 0.477 773 G N 1.214 110.001 108.800 -0.022 0.000 2.141 773 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.164 773 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.164 773 G C -0.787 174.126 174.900 0.021 0.000 1.009 773 G CA -0.139 44.959 45.100 -0.003 0.000 0.677 773 G HN 0.464 nan 8.290 nan 0.000 0.508 774 D N 0.839 121.250 120.400 0.019 0.000 2.493 774 D HA 0.342 4.982 4.640 -0.000 0.000 0.240 774 D C 0.236 176.602 176.300 0.110 0.000 1.142 774 D CA -0.472 53.568 54.000 0.067 0.000 0.872 774 D CB 1.191 42.010 40.800 0.031 0.000 1.173 774 D HN 0.141 nan 8.370 nan 0.000 0.467 775 P HA -0.139 nan 4.420 nan 0.000 0.229 775 P C 1.162 178.586 177.300 0.207 0.000 1.160 775 P CA 0.530 63.724 63.100 0.157 0.000 0.777 775 P CB 0.033 31.822 31.700 0.148 0.000 0.814 776 Y N 3.227 123.594 120.300 0.111 0.000 2.029 776 Y HA -0.233 4.316 4.550 -0.001 0.000 0.269 776 Y C -0.729 175.261 175.900 0.150 0.000 1.201 776 Y CA 2.944 61.114 58.100 0.116 0.000 1.115 776 Y CB -2.124 36.380 38.460 0.074 0.000 0.945 776 Y HN 0.068 nan 8.280 nan 0.000 0.497 777 P HA -0.227 nan 4.420 nan 0.000 0.216 777 P C 1.539 178.892 177.300 0.088 0.000 1.153 777 P CA 2.283 65.418 63.100 0.059 0.000 0.858 777 P CB -0.224 31.439 31.700 -0.062 0.000 0.789 778 Q N 0.241 120.074 119.800 0.055 0.000 2.123 778 Q HA -0.180 4.160 4.340 -0.000 0.000 0.199 778 Q C 1.909 177.922 176.000 0.021 0.000 0.966 778 Q CA 1.668 57.497 55.803 0.044 0.000 0.845 778 Q CB -0.327 28.435 28.738 0.041 0.000 0.907 778 Q HN 0.364 nan 8.270 nan 0.000 0.439 779 E N -0.474 119.734 120.200 0.013 0.000 2.072 779 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 779 E C 2.134 178.691 176.600 -0.072 0.000 0.982 779 E CA 1.043 57.441 56.400 -0.004 0.000 0.803 779 E CB 0.154 29.880 29.700 0.044 0.000 0.755 779 E HN 0.124 nan 8.360 nan 0.000 0.453 780 V N 1.204 121.028 119.914 -0.151 0.000 2.407 780 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 780 V C 2.244 178.231 176.094 -0.180 0.000 1.055 780 V CA 1.715 63.882 62.300 -0.222 0.000 1.049 780 V CB -0.297 31.310 31.823 -0.359 0.000 0.662 780 V HN 0.198 nan 8.190 nan 0.000 0.455 781 S N -0.063 115.591 115.700 -0.076 0.000 2.382 781 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 781 S C 2.200 176.738 174.600 -0.103 0.000 1.027 781 S CA 1.316 59.478 58.200 -0.064 0.000 0.991 781 S CB -0.378 62.842 63.200 0.033 0.000 0.823 781 S HN 0.668 nan 8.310 nan 0.000 0.469 782 A N 1.381 124.157 122.820 -0.074 0.000 1.877 782 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 782 A C 2.332 179.848 177.584 -0.114 0.000 1.186 782 A CA 2.055 54.054 52.037 -0.063 0.000 0.620 782 A CB -1.431 17.556 19.000 -0.021 0.000 0.822 782 A HN 0.466 nan 8.150 nan 0.000 0.443 783 T N -0.118 114.352 114.554 -0.141 0.000 2.635 783 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 783 T C 1.871 176.369 174.700 -0.336 0.000 1.040 783 T CA 1.741 63.734 62.100 -0.178 0.000 1.156 783 T CB -0.607 68.140 68.868 -0.201 0.000 0.863 783 T HN 0.141 nan 8.240 nan 0.000 0.430 784 V N 1.294 120.911 119.914 -0.495 0.000 2.324 784 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 784 V C 2.640 178.322 176.094 -0.686 0.000 1.060 784 V CA 2.064 63.843 62.300 -0.868 0.000 1.042 784 V CB -0.653 30.669 31.823 -0.835 0.000 0.650 784 V HN 0.413 nan 8.190 nan 0.000 0.450 785 Q N -0.233 119.345 119.800 -0.371 0.000 2.123 785 Q HA -0.181 4.159 4.340 -0.000 0.000 0.199 785 Q C 2.136 178.001 176.000 -0.225 0.000 0.966 785 Q CA 1.603 57.261 55.803 -0.243 0.000 0.845 785 Q CB -0.147 28.548 28.738 -0.072 0.000 0.907 785 Q HN 0.448 nan 8.270 nan 0.000 0.439 786 K N -0.918 119.376 120.400 -0.177 0.000 2.057 786 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 786 K C 1.808 178.318 176.600 -0.150 0.000 1.049 786 K CA 1.192 57.411 56.287 -0.113 0.000 0.931 786 K CB -0.403 32.072 32.500 -0.042 0.000 0.714 786 K HN 0.085 nan 8.250 nan 0.000 0.440 787 V N 0.563 120.353 119.914 -0.206 0.000 2.295 787 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 787 V C 2.187 178.143 176.094 -0.231 0.000 1.049 787 V CA 1.534 63.739 62.300 -0.158 0.000 1.024 787 V CB -0.395 31.341 31.823 -0.144 0.000 0.648 787 V HN 0.334 nan 8.190 nan 0.000 0.447 788 M N -0.587 118.758 119.600 -0.424 0.000 2.296 788 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 788 M C 2.105 177.933 176.300 -0.787 0.000 1.064 788 M CA 1.328 56.283 55.300 -0.574 0.000 1.109 788 M CB -1.172 30.911 32.600 -0.862 0.000 1.396 788 M HN 0.518 nan 8.290 nan 0.000 0.430 789 E N 0.280 120.122 120.200 -0.598 0.000 2.047 789 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 789 E C 2.162 178.594 176.600 -0.280 0.000 0.987 789 E CA 1.223 57.341 56.400 -0.469 0.000 0.799 789 E CB 0.100 29.706 29.700 -0.157 0.000 0.752 789 E HN 0.267 nan 8.360 nan 0.000 0.449 790 R N 0.390 120.778 120.500 -0.187 0.000 2.081 790 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 790 R C 2.079 178.323 176.300 -0.094 0.000 1.131 790 R CA 1.159 57.203 56.100 -0.093 0.000 0.960 790 R CB -0.229 30.045 30.300 -0.043 0.000 0.856 790 R HN 0.225 nan 8.270 nan 0.000 0.436 791 L N 0.680 121.818 121.223 -0.142 0.000 2.599 791 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 791 L C -0.075 176.728 176.870 -0.111 0.000 1.141 791 L CA 0.305 55.086 54.840 -0.100 0.000 0.877 791 L CB -0.289 41.719 42.059 -0.086 0.000 1.009 791 L HN 0.296 nan 8.230 nan 0.000 0.447 792 E N -0.960 119.132 120.200 -0.179 0.000 2.440 792 E HA -0.288 4.062 4.350 -0.000 0.000 0.246 792 E C -0.616 176.034 176.600 0.084 0.000 1.165 792 E CA 0.332 56.703 56.400 -0.048 0.000 0.726 792 E CB -1.677 28.058 29.700 0.058 0.000 1.271 792 E HN 0.480 nan 8.360 nan 0.000 0.397 793 Y N -3.942 116.376 120.300 0.029 0.000 3.225 793 Y HA -0.404 4.146 4.550 -0.000 0.000 0.211 793 Y C 2.087 178.024 175.900 0.062 0.000 1.223 793 Y CA 0.461 58.603 58.100 0.069 0.000 1.284 793 Y CB -2.868 35.649 38.460 0.094 0.000 1.367 793 Y HN 0.645 nan 8.280 nan 0.000 0.566 794 C N -2.559 116.801 119.300 0.100 0.000 2.411 794 C HA -0.026 4.433 4.460 -0.000 0.000 0.279 794 C C 1.122 176.155 174.990 0.072 0.000 1.288 794 C CA 0.814 59.877 59.018 0.074 0.000 1.764 794 C CB -0.871 26.887 27.740 0.030 0.000 1.974 794 C HN 0.645 nan 8.230 nan 0.000 0.498 795 N N 0.253 119.005 118.700 0.087 0.000 2.405 795 N HA 0.653 5.393 4.740 -0.000 0.000 0.285 795 N C -2.927 172.684 175.510 0.169 0.000 1.262 795 N CA -1.210 51.885 53.050 0.074 0.000 0.773 795 N CB 1.277 39.765 38.487 0.001 0.000 1.490 795 N HN 0.166 nan 8.380 nan 0.000 0.486 796 P HA 0.226 nan 4.420 nan 0.000 0.276 796 P C -1.539 175.889 177.300 0.214 0.000 1.244 796 P CA -0.024 63.158 63.100 0.137 0.000 0.801 796 P CB 0.620 32.336 31.700 0.027 0.000 1.006 797 Y N -1.673 118.674 120.300 0.078 0.000 2.655 797 Y HA 0.804 5.354 4.550 -0.000 0.000 0.336 797 Y C -0.917 175.044 175.900 0.102 0.000 1.154 797 Y CA -1.301 56.865 58.100 0.110 0.000 1.055 797 Y CB 1.336 39.961 38.460 0.275 0.000 1.295 797 Y HN 0.161 nan 8.280 nan 0.000 0.465 798 R N 1.416 122.049 120.500 0.222 0.000 2.643 798 R HA 0.493 4.832 4.340 -0.000 0.000 0.269 798 R C -2.274 174.153 176.300 0.212 0.000 1.037 798 R CA -1.019 55.139 56.100 0.097 0.000 0.894 798 R CB 2.623 32.935 30.300 0.020 0.000 1.238 798 R HN 0.860 nan 8.270 nan 0.000 0.459 799 L N 2.995 124.273 121.223 0.091 0.000 2.280 799 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 799 L C -0.605 176.126 176.870 -0.232 0.000 1.023 799 L CA -0.564 54.228 54.840 -0.080 0.000 0.819 799 L CB 1.427 43.398 42.059 -0.146 0.000 1.212 799 L HN 0.464 nan 8.230 nan 0.000 0.420 800 V N 1.578 121.282 119.914 -0.349 0.000 3.046 800 V HA 0.743 4.863 4.120 -0.000 0.000 0.316 800 V C -1.375 174.368 176.094 -0.584 0.000 1.104 800 V CA -0.819 61.309 62.300 -0.287 0.000 1.006 800 V CB 1.728 33.522 31.823 -0.049 0.000 1.058 800 V HN 0.770 nan 8.190 nan 0.000 0.440 801 W N 2.058 123.400 121.300 0.070 0.000 2.417 801 W HA 0.702 5.363 4.660 0.000 0.000 0.315 801 W C 0.158 176.696 176.519 0.031 0.000 1.045 801 W CA -0.367 57.028 57.345 0.083 0.000 1.221 801 W CB 1.263 30.808 29.460 0.142 0.000 1.309 801 W HN 0.924 nan 8.180 nan 0.000 0.453 802 Q N 1.668 121.538 119.800 0.117 0.000 2.166 802 Q HA 0.680 5.020 4.340 -0.000 0.000 0.226 802 Q C 0.700 176.660 176.000 -0.066 0.000 0.989 802 Q CA 0.072 55.865 55.803 -0.016 0.000 0.966 802 Q CB 1.505 30.176 28.738 -0.111 0.000 1.173 802 Q HN 0.564 nan 8.270 nan 0.000 0.509 803 S N 0.285 115.910 115.700 -0.124 0.000 4.159 803 S HA -0.325 4.145 4.470 -0.000 0.000 0.536 803 S C -0.961 173.474 174.600 -0.274 0.000 1.861 803 S CA 1.789 59.893 58.200 -0.160 0.000 4.246 803 S CB -1.751 61.396 63.200 -0.089 0.000 0.268 803 S HN 0.880 nan 8.310 nan 0.000 0.454 804 K N 0.254 120.387 120.400 -0.445 0.000 6.536 804 K HA -0.031 4.289 4.320 -0.000 0.000 0.703 804 K C -0.715 175.321 176.600 -0.938 0.000 1.892 804 K CA 0.463 56.154 56.287 -0.994 0.000 1.651 804 K CB -1.762 30.396 32.500 -0.569 0.000 1.852 804 K HN 0.966 nan 8.250 nan 0.000 0.324 805 V N -0.513 118.710 119.914 -1.152 0.000 2.417 805 V HA 0.947 5.067 4.120 -0.000 0.000 0.291 805 V C 0.801 176.752 176.094 -0.237 0.000 1.024 805 V CA 0.465 62.470 62.300 -0.491 0.000 0.861 805 V CB 1.414 33.102 31.823 -0.225 0.000 0.985 805 V HN 1.441 nan 8.190 nan 0.000 0.436 806 G N 4.871 113.612 108.800 -0.099 0.000 2.373 806 G HA2 0.093 4.053 3.960 -0.000 0.000 0.634 806 G HA3 0.093 4.053 3.960 -0.000 0.000 0.634 806 G C -2.191 172.748 174.900 0.066 0.000 1.267 806 G CA 0.022 45.160 45.100 0.063 0.000 1.008 806 G HN 0.747 nan 8.290 nan 0.000 0.497 807 P HA 0.270 nan 4.420 nan 0.000 0.242 807 P C 0.800 178.178 177.300 0.130 0.000 1.176 807 P CA 0.288 63.443 63.100 0.093 0.000 0.859 807 P CB 0.277 32.018 31.700 0.068 0.000 1.010 808 M N 1.900 121.611 119.600 0.185 0.000 2.198 808 M HA 0.267 4.747 4.480 -0.000 0.000 0.315 808 M C -2.085 174.366 176.300 0.251 0.000 1.134 808 M CA -2.243 53.153 55.300 0.160 0.000 1.171 808 M CB -0.914 31.745 32.600 0.098 0.000 1.413 808 M HN -0.102 nan 8.290 nan 0.000 0.467 809 P HA 0.137 nan 4.420 nan 0.000 0.276 809 P C -1.364 176.014 177.300 0.130 0.000 1.235 809 P CA 0.077 63.267 63.100 0.151 0.000 0.772 809 P CB 0.291 32.023 31.700 0.053 0.000 0.871 810 W N 2.511 123.794 121.300 -0.027 0.000 2.671 810 W HA 0.427 5.087 4.660 -0.000 0.000 0.360 810 W C 0.324 176.796 176.519 -0.077 0.000 1.128 810 W CA -0.732 56.586 57.345 -0.045 0.000 1.184 810 W CB 0.429 29.880 29.460 -0.014 0.000 1.415 810 W HN 0.226 nan 8.180 nan 0.000 0.604 811 L N 2.282 123.537 121.223 0.053 0.000 2.479 811 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 811 L C 1.137 177.919 176.870 -0.146 0.000 1.236 811 L CA 0.973 55.709 54.840 -0.173 0.000 0.823 811 L CB -0.442 41.311 42.059 -0.510 0.000 1.098 811 L HN 0.740 nan 8.230 nan 0.000 0.500 812 G N 2.450 111.140 108.800 -0.183 0.000 2.583 812 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.965 812 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.965 812 G C -2.368 172.686 174.900 0.256 0.000 1.335 812 G CA -0.091 45.054 45.100 0.076 0.000 0.911 812 G HN 0.904 nan 8.290 nan 0.000 0.528 813 P HA 0.051 nan 4.420 nan 0.000 0.262 813 P C -0.144 177.309 177.300 0.255 0.000 1.182 813 P CA 0.295 63.528 63.100 0.222 0.000 0.761 813 P CB 0.661 32.463 31.700 0.169 0.000 0.795 814 Q N 2.092 121.992 119.800 0.166 0.000 2.327 814 Q HA 0.092 4.432 4.340 -0.000 0.000 0.254 814 Q C 0.795 176.851 176.000 0.093 0.000 0.952 814 Q CA -0.205 55.678 55.803 0.134 0.000 0.884 814 Q CB 0.623 29.405 28.738 0.073 0.000 1.224 814 Q HN 0.392 nan 8.270 nan 0.000 0.422 815 T N 3.317 117.911 114.554 0.067 0.000 2.684 815 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 815 T C 0.779 175.517 174.700 0.063 0.000 1.036 815 T CA 1.721 63.843 62.100 0.038 0.000 1.148 815 T CB -0.159 68.710 68.868 0.001 0.000 0.863 815 T HN 0.657 nan 8.240 nan 0.000 0.436 816 D N 1.190 121.622 120.400 0.053 0.000 2.104 816 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 816 D C 2.202 178.632 176.300 0.218 0.000 0.994 816 D CA 1.134 55.208 54.000 0.123 0.000 0.830 816 D CB -0.278 40.482 40.800 -0.066 0.000 0.959 816 D HN 0.536 nan 8.370 nan 0.000 0.452 817 E N 0.551 120.821 120.200 0.116 0.000 2.106 817 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 817 E C 2.267 178.911 176.600 0.074 0.000 0.984 817 E CA 0.750 57.212 56.400 0.104 0.000 0.806 817 E CB 0.068 29.812 29.700 0.073 0.000 0.750 817 E HN 0.099 nan 8.360 nan 0.000 0.458 818 S N 0.956 116.693 115.700 0.062 0.000 2.368 818 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 818 S C 2.053 176.653 174.600 0.001 0.000 1.029 818 S CA 0.702 58.922 58.200 0.033 0.000 0.988 818 S CB -0.154 63.067 63.200 0.035 0.000 0.838 818 S HN 0.208 nan 8.310 nan 0.000 0.462 819 I N 1.542 122.113 120.570 0.002 0.000 2.127 819 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 819 I C 2.626 178.645 176.117 -0.164 0.000 1.075 819 I CA 1.380 62.635 61.300 -0.075 0.000 1.334 819 I CB -0.337 37.621 38.000 -0.071 0.000 1.040 819 I HN 0.269 nan 8.210 nan 0.000 0.405 820 K N 1.088 121.382 120.400 -0.177 0.000 2.057 820 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 820 K C 2.128 178.685 176.600 -0.071 0.000 1.049 820 K CA 1.633 57.812 56.287 -0.179 0.000 0.931 820 K CB -0.385 32.100 32.500 -0.025 0.000 0.714 820 K HN 0.379 nan 8.250 nan 0.000 0.440 821 G N 1.385 110.171 108.800 -0.023 0.000 2.440 821 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.218 821 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.218 821 G C 1.492 176.377 174.900 -0.025 0.000 1.154 821 G CA 0.774 45.868 45.100 -0.010 0.000 0.767 821 G HN 0.233 nan 8.290 nan 0.000 0.552 822 L N -0.166 121.036 121.223 -0.036 0.000 2.141 822 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 822 L C 2.954 179.796 176.870 -0.046 0.000 1.094 822 L CA 0.621 55.438 54.840 -0.038 0.000 0.763 822 L CB -0.289 41.746 42.059 -0.041 0.000 0.908 822 L HN 0.275 nan 8.230 nan 0.000 0.437 823 C N -0.372 118.888 119.300 -0.068 0.000 2.486 823 C HA -0.091 4.369 4.460 -0.000 0.000 0.279 823 C C 2.506 177.469 174.990 -0.045 0.000 1.302 823 C CA 0.276 59.254 59.018 -0.066 0.000 1.720 823 C CB -0.598 27.079 27.740 -0.104 0.000 2.030 823 C HN 0.488 nan 8.230 nan 0.000 0.490 824 E N 0.249 120.424 120.200 -0.041 0.000 2.333 824 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 824 E C 1.482 178.072 176.600 -0.017 0.000 1.007 824 E CA 0.725 57.111 56.400 -0.023 0.000 0.845 824 E CB -0.059 29.634 29.700 -0.013 0.000 0.766 824 E HN 0.618 nan 8.360 nan 0.000 0.507 825 R N -0.799 119.689 120.500 -0.020 0.000 2.586 825 R HA 0.161 4.501 4.340 -0.000 0.000 0.336 825 R C 0.736 177.026 176.300 -0.017 0.000 1.060 825 R CA 0.369 56.460 56.100 -0.016 0.000 1.079 825 R CB 1.022 31.313 30.300 -0.015 0.000 1.317 825 R HN 0.180 nan 8.270 nan 0.000 0.568 826 G N 1.356 110.145 108.800 -0.019 0.000 2.176 826 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 826 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 826 G C 0.192 175.081 174.900 -0.019 0.000 0.979 826 G CA -0.198 44.892 45.100 -0.017 0.000 0.641 826 G HN 0.228 nan 8.290 nan 0.000 0.530 827 R N 0.948 121.433 120.500 -0.025 0.000 2.408 827 R HA 0.575 4.915 4.340 -0.000 0.000 0.308 827 R C 1.481 177.765 176.300 -0.027 0.000 1.210 827 R CA -0.044 56.039 56.100 -0.028 0.000 1.115 827 R CB 0.221 30.501 30.300 -0.034 0.000 1.127 827 R HN 0.405 nan 8.270 nan 0.000 0.523 828 K N 1.134 121.526 120.400 -0.014 0.000 2.314 828 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 828 K C -0.283 176.338 176.600 0.033 0.000 1.045 828 K CA 0.575 56.862 56.287 0.001 0.000 0.988 828 K CB 0.280 32.785 32.500 0.008 0.000 0.783 828 K HN 0.339 nan 8.250 nan 0.000 0.484 829 N N 1.297 120.015 118.700 0.031 0.000 2.501 829 N HA 0.298 5.038 4.740 -0.000 0.000 0.245 829 N C -1.161 174.343 175.510 -0.010 0.000 0.974 829 N CA -0.167 52.937 53.050 0.091 0.000 0.941 829 N CB 1.128 39.651 38.487 0.060 0.000 1.122 829 N HN -0.012 nan 8.380 nan 0.000 0.507 830 I N 1.548 122.169 120.570 0.086 0.000 2.530 830 I HA 0.384 4.554 4.170 -0.000 0.000 0.297 830 I C -0.960 175.213 176.117 0.094 0.000 1.011 830 I CA -1.145 60.164 61.300 0.014 0.000 1.107 830 I CB 1.791 39.792 38.000 0.002 0.000 1.285 830 I HN 0.230 nan 8.210 nan 0.000 0.436 831 L N 7.536 128.742 121.223 -0.029 0.000 2.345 831 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 831 L C -1.079 175.728 176.870 -0.105 0.000 0.999 831 L CA -0.171 54.671 54.840 0.002 0.000 0.849 831 L CB 0.961 42.972 42.059 -0.080 0.000 1.220 831 L HN 0.445 nan 8.230 nan 0.000 0.422 832 L N 5.392 126.573 121.223 -0.069 0.000 2.349 832 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 832 L C -0.523 176.261 176.870 -0.143 0.000 1.115 832 L CA -0.550 54.222 54.840 -0.112 0.000 0.820 832 L CB 1.445 43.467 42.059 -0.062 0.000 1.135 832 L HN 0.349 nan 8.230 nan 0.000 0.445 833 V N 4.344 124.131 119.914 -0.212 0.000 2.443 833 V HA 0.275 4.394 4.120 -0.000 0.000 0.293 833 V C -2.267 173.794 176.094 -0.056 0.000 1.021 833 V CA -1.556 60.633 62.300 -0.186 0.000 0.848 833 V CB 1.770 33.309 31.823 -0.473 0.000 0.998 833 V HN 0.595 nan 8.190 nan 0.000 0.424 834 P HA 0.222 nan 4.420 nan 0.000 0.256 834 P C 0.620 178.010 177.300 0.150 0.000 1.688 834 P CA 0.024 63.230 63.100 0.176 0.000 1.162 834 P CB 0.371 32.257 31.700 0.309 0.000 1.870 835 I N 2.016 122.580 120.570 -0.010 0.000 2.928 835 I HA -0.015 4.155 4.170 -0.000 0.000 0.266 835 I C 1.496 177.579 176.117 -0.056 0.000 1.234 835 I CA 0.901 62.053 61.300 -0.246 0.000 1.483 835 I CB -0.078 37.765 38.000 -0.262 0.000 1.097 835 I HN 0.202 nan 8.210 nan 0.000 0.455 836 A N -1.266 121.630 122.820 0.128 0.000 2.469 836 A HA 0.329 4.649 4.320 -0.000 0.000 0.245 836 A C 0.003 177.830 177.584 0.405 0.000 1.221 836 A CA -0.213 51.971 52.037 0.245 0.000 0.946 836 A CB -0.084 19.101 19.000 0.308 0.000 1.049 836 A HN 0.211 nan 8.150 nan 0.000 0.529 837 F N 0.650 120.699 119.950 0.164 0.000 2.671 837 F HA 0.303 4.830 4.527 -0.000 0.000 0.332 837 F C 1.287 177.146 175.800 0.098 0.000 1.189 837 F CA -0.113 57.941 58.000 0.089 0.000 0.988 837 F CB 1.577 40.546 39.000 -0.051 0.000 1.258 837 F HN 0.055 nan 8.300 nan 0.000 0.471 838 T N -0.364 113.972 114.554 -0.364 0.000 3.155 838 T HA 0.137 4.487 4.350 -0.000 0.000 0.264 838 T C 0.683 175.205 174.700 -0.297 0.000 1.160 838 T CA 0.659 62.565 62.100 -0.323 0.000 1.075 838 T CB -0.195 68.454 68.868 -0.367 0.000 0.921 838 T HN 0.304 nan 8.240 nan 0.000 0.533 839 S N 0.644 116.207 115.700 -0.228 0.000 2.638 839 S HA 0.453 4.923 4.470 -0.000 0.000 0.302 839 S C -0.882 173.946 174.600 0.380 0.000 1.096 839 S CA -0.877 57.338 58.200 0.026 0.000 0.953 839 S CB 1.408 64.645 63.200 0.062 0.000 1.107 839 S HN 0.330 nan 8.310 nan 0.000 0.503 840 D N 2.633 123.214 120.400 0.301 0.000 2.455 840 D HA 0.231 4.871 4.640 -0.000 0.000 0.241 840 D C 0.316 176.846 176.300 0.384 0.000 1.138 840 D CA 0.766 54.925 54.000 0.266 0.000 0.877 840 D CB 0.261 41.180 40.800 0.197 0.000 1.187 840 D HN 0.651 nan 8.370 nan 0.000 0.451 841 H N -0.746 118.430 119.070 0.177 0.000 3.015 841 H HA 0.421 4.977 4.556 -0.000 0.000 0.282 841 H C -0.146 175.166 175.328 -0.026 0.000 1.508 841 H CA -0.985 55.120 56.048 0.094 0.000 1.209 841 H CB 0.036 29.864 29.762 0.110 0.000 1.869 841 H HN 0.161 nan 8.280 nan 0.000 0.591 842 I N 2.085 122.635 120.570 -0.033 0.000 2.598 842 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 842 I C 0.764 176.802 176.117 -0.132 0.000 1.140 842 I CA 0.357 61.563 61.300 -0.155 0.000 1.420 842 I CB 0.299 38.181 38.000 -0.197 0.000 1.387 842 I HN 0.361 nan 8.210 nan 0.000 0.553 843 E N 4.137 124.241 120.200 -0.160 0.000 2.376 843 E HA 0.193 4.543 4.350 -0.000 0.000 0.254 843 E C 0.264 176.796 176.600 -0.113 0.000 1.213 843 E CA -0.547 55.767 56.400 -0.143 0.000 0.945 843 E CB 0.476 30.104 29.700 -0.121 0.000 1.057 843 E HN 0.663 nan 8.360 nan 0.000 0.479 844 T N -1.508 112.989 114.554 -0.095 0.000 2.788 844 T HA 0.058 4.408 4.350 -0.000 0.000 0.280 844 T C 1.059 175.677 174.700 -0.137 0.000 0.984 844 T CA -0.722 61.316 62.100 -0.102 0.000 0.972 844 T CB 0.604 69.439 68.868 -0.055 0.000 1.039 844 T HN 0.387 nan 8.240 nan 0.000 0.530 845 L N 0.221 121.301 121.223 -0.238 0.000 2.079 845 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 845 L C 2.013 178.654 176.870 -0.382 0.000 1.081 845 L CA 1.647 56.248 54.840 -0.399 0.000 0.752 845 L CB -0.983 40.658 42.059 -0.696 0.000 0.896 845 L HN 0.802 nan 8.230 nan 0.000 0.433 846 Y N -0.802 119.444 120.300 -0.090 0.000 2.529 846 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 846 Y C 2.033 177.922 175.900 -0.018 0.000 1.177 846 Y CA 0.344 58.427 58.100 -0.029 0.000 1.305 846 Y CB 0.094 38.541 38.460 -0.021 0.000 1.047 846 Y HN 0.355 nan 8.280 nan 0.000 0.522 847 E N -0.746 119.491 120.200 0.062 0.000 2.389 847 E HA 0.061 4.410 4.350 -0.000 0.000 0.199 847 E C 1.412 178.013 176.600 0.000 0.000 0.978 847 E CA 0.285 56.701 56.400 0.026 0.000 0.912 847 E CB 0.362 30.055 29.700 -0.011 0.000 0.907 847 E HN 0.424 nan 8.360 nan 0.000 0.494 848 L N 0.478 121.687 121.223 -0.023 0.000 2.296 848 L HA 0.118 4.458 4.340 -0.000 0.000 0.193 848 L C 1.195 178.065 176.870 0.001 0.000 1.123 848 L CA -0.033 54.792 54.840 -0.026 0.000 0.805 848 L CB -0.090 41.934 42.059 -0.057 0.000 1.004 848 L HN 0.043 nan 8.230 nan 0.000 0.478 849 D N 1.258 121.658 120.400 -0.000 0.000 2.472 849 D HA -0.022 4.618 4.640 -0.000 0.000 0.248 849 D C 1.069 177.427 176.300 0.097 0.000 1.174 849 D CA 0.321 54.359 54.000 0.063 0.000 0.883 849 D CB 1.283 42.168 40.800 0.140 0.000 1.149 849 D HN 0.172 nan 8.370 nan 0.000 0.488 850 I N 3.029 123.640 120.570 0.068 0.000 2.353 850 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 850 I C 2.177 178.329 176.117 0.058 0.000 1.119 850 I CA 0.493 61.828 61.300 0.057 0.000 1.417 850 I CB -0.096 37.921 38.000 0.028 0.000 1.078 850 I HN 0.401 nan 8.210 nan 0.000 0.421 851 E N 0.902 121.120 120.200 0.029 0.000 2.106 851 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 851 E C 2.034 178.611 176.600 -0.038 0.000 0.984 851 E CA 1.673 58.050 56.400 -0.040 0.000 0.806 851 E CB -0.293 29.332 29.700 -0.124 0.000 0.750 851 E HN 0.423 nan 8.360 nan 0.000 0.458 852 Y N 0.523 120.845 120.300 0.037 0.000 2.224 852 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 852 Y C 2.714 178.763 175.900 0.248 0.000 1.146 852 Y CA 1.689 59.851 58.100 0.104 0.000 1.182 852 Y CB -0.517 37.899 38.460 -0.074 0.000 0.983 852 Y HN 0.199 nan 8.280 nan 0.000 0.524 853 S N -0.598 115.307 115.700 0.343 0.000 2.423 853 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 853 S C 1.716 176.397 174.600 0.135 0.000 1.014 853 S CA 1.208 59.561 58.200 0.255 0.000 0.965 853 S CB -0.417 62.884 63.200 0.168 0.000 0.785 853 S HN 0.551 nan 8.310 nan 0.000 0.495 854 Q N 0.660 120.518 119.800 0.098 0.000 2.020 854 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 854 Q C 2.407 178.430 176.000 0.038 0.000 0.974 854 Q CA 1.480 57.310 55.803 0.045 0.000 0.829 854 Q CB -0.473 28.274 28.738 0.016 0.000 0.894 854 Q HN 0.461 nan 8.270 nan 0.000 0.433 855 V N 1.177 121.115 119.914 0.040 0.000 2.392 855 V HA -0.255 3.864 4.120 -0.000 0.000 0.249 855 V C 2.150 178.276 176.094 0.053 0.000 1.059 855 V CA 1.372 63.690 62.300 0.031 0.000 1.051 855 V CB -0.454 31.378 31.823 0.014 0.000 0.658 855 V HN 0.279 nan 8.190 nan 0.000 0.455 856 L N 0.624 121.897 121.223 0.084 0.000 2.005 856 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 856 L C 2.519 179.382 176.870 -0.011 0.000 1.072 856 L CA 2.297 57.144 54.840 0.012 0.000 0.744 856 L CB -1.039 40.977 42.059 -0.072 0.000 0.895 856 L HN 0.229 nan 8.230 nan 0.000 0.433 857 A N -1.060 121.762 122.820 0.004 0.000 1.978 857 A HA -0.211 4.108 4.320 -0.000 0.000 0.220 857 A C 2.336 179.920 177.584 -0.001 0.000 1.170 857 A CA 1.653 53.690 52.037 -0.001 0.000 0.636 857 A CB -0.470 18.535 19.000 0.008 0.000 0.810 857 A HN 0.351 nan 8.150 nan 0.000 0.448 858 K N -0.210 120.192 120.400 0.003 0.000 2.021 858 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 858 K C 1.654 178.254 176.600 -0.001 0.000 1.047 858 K CA 1.505 57.792 56.287 0.001 0.000 0.943 858 K CB -0.277 32.224 32.500 0.002 0.000 0.725 858 K HN 0.684 nan 8.250 nan 0.000 0.439 859 E N -0.790 119.411 120.200 0.001 0.000 2.481 859 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 859 E C 1.403 177.999 176.600 -0.007 0.000 1.047 859 E CA 0.258 56.658 56.400 -0.000 0.000 0.867 859 E CB 0.226 29.930 29.700 0.006 0.000 0.858 859 E HN 0.241 nan 8.360 nan 0.000 0.513 860 C N -1.066 118.225 119.300 -0.014 0.000 3.480 860 C HA 0.330 4.790 4.460 -0.000 0.000 0.480 860 C C 1.445 176.424 174.990 -0.019 0.000 1.410 860 C CA 0.046 59.050 59.018 -0.023 0.000 2.172 860 C CB 0.370 28.084 27.740 -0.043 0.000 3.162 860 C HN 0.536 nan 8.230 nan 0.000 0.635 861 G N 1.887 110.678 108.800 -0.015 0.000 2.225 861 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 861 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 861 G C -0.080 174.815 174.900 -0.009 0.000 1.060 861 G CA 0.296 45.390 45.100 -0.009 0.000 0.833 861 G HN 0.533 nan 8.290 nan 0.000 0.498 862 V N 0.222 120.124 119.914 -0.019 0.000 2.475 862 V HA 0.049 4.169 4.120 -0.000 0.000 0.292 862 V C 1.612 177.707 176.094 0.002 0.000 1.003 862 V CA 1.303 63.592 62.300 -0.019 0.000 1.120 862 V CB 0.467 32.264 31.823 -0.043 0.000 0.937 862 V HN 0.639 nan 8.190 nan 0.000 0.476 863 E N 3.616 123.827 120.200 0.019 0.000 2.014 863 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 863 E C -0.013 176.608 176.600 0.036 0.000 0.980 863 E CA 1.169 57.589 56.400 0.032 0.000 0.807 863 E CB 0.137 29.869 29.700 0.053 0.000 0.770 863 E HN 0.864 nan 8.360 nan 0.000 0.451 864 N N -0.362 118.385 118.700 0.077 0.000 2.369 864 N HA 0.364 5.104 4.740 -0.000 0.000 0.287 864 N C -1.441 174.145 175.510 0.127 0.000 1.067 864 N CA -0.233 52.851 53.050 0.058 0.000 0.888 864 N CB 2.252 40.725 38.487 -0.024 0.000 1.616 864 N HN -0.073 nan 8.380 nan 0.000 0.482 865 I N 1.996 122.596 120.570 0.050 0.000 2.382 865 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 865 I C -0.339 175.793 176.117 0.025 0.000 1.007 865 I CA -0.531 60.810 61.300 0.068 0.000 1.142 865 I CB 0.904 38.923 38.000 0.033 0.000 1.289 865 I HN 0.299 nan 8.210 nan 0.000 0.453 866 R N 5.037 125.581 120.500 0.074 0.000 2.778 866 R HA 0.633 4.973 4.340 -0.000 0.000 0.277 866 R C -0.541 175.763 176.300 0.007 0.000 0.977 866 R CA -1.003 55.090 56.100 -0.012 0.000 0.950 866 R CB 2.770 33.003 30.300 -0.112 0.000 1.165 866 R HN 0.489 nan 8.270 nan 0.000 0.474 867 R N 1.313 121.785 120.500 -0.047 0.000 2.343 867 R HA 0.453 4.793 4.340 -0.000 0.000 0.320 867 R C -0.767 175.491 176.300 -0.070 0.000 0.956 867 R CA -0.349 55.719 56.100 -0.054 0.000 0.836 867 R CB 1.546 31.807 30.300 -0.066 0.000 1.151 867 R HN 0.790 nan 8.270 nan 0.000 0.450 868 A N 3.834 126.624 122.820 -0.051 0.000 2.483 868 A HA 0.085 4.405 4.320 -0.000 0.000 0.238 868 A C -0.018 177.538 177.584 -0.045 0.000 1.070 868 A CA -0.275 51.734 52.037 -0.045 0.000 0.770 868 A CB 0.173 19.180 19.000 0.012 0.000 1.008 868 A HN 0.874 nan 8.150 nan 0.000 0.497 869 E N 2.018 122.150 120.200 -0.113 0.000 2.366 869 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 869 E C -0.485 176.110 176.600 -0.008 0.000 1.051 869 E CA -0.482 55.843 56.400 -0.125 0.000 0.884 869 E CB 0.513 30.064 29.700 -0.248 0.000 1.006 869 E HN 0.417 nan 8.360 nan 0.000 0.417 870 S N 2.373 118.054 115.700 -0.033 0.000 2.568 870 S HA -0.014 4.456 4.470 -0.000 0.000 0.282 870 S C 1.429 175.945 174.600 -0.140 0.000 1.338 870 S CA -0.507 57.664 58.200 -0.049 0.000 1.045 870 S CB 0.385 63.538 63.200 -0.079 0.000 0.873 870 S HN 0.517 nan 8.310 nan 0.000 0.516 871 L N 1.878 122.906 121.223 -0.324 0.000 2.189 871 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 871 L C 1.811 178.321 176.870 -0.599 0.000 1.097 871 L CA 0.734 55.202 54.840 -0.621 0.000 0.764 871 L CB -0.981 40.308 42.059 -1.283 0.000 0.900 871 L HN 0.645 nan 8.230 nan 0.000 0.436 872 N N 0.409 118.697 118.700 -0.687 0.000 1.452 872 N HA -0.294 4.446 4.740 -0.000 0.000 0.139 872 N C 1.237 176.086 175.510 -1.101 0.000 0.261 872 N CA 2.479 54.811 53.050 -1.197 0.000 1.222 872 N CB -1.339 36.172 38.487 -1.627 0.000 1.385 872 N HN 0.454 nan 8.380 nan 0.000 0.434 873 G N 0.220 108.348 108.800 -1.121 0.000 3.575 873 G HA2 0.147 4.107 3.960 -0.000 0.000 0.273 873 G HA3 0.147 4.107 3.960 -0.000 0.000 0.273 873 G C 0.106 174.945 174.900 -0.102 0.000 1.053 873 G CA -0.171 44.678 45.100 -0.418 0.000 0.803 873 G HN 0.432 nan 8.290 nan 0.000 0.528 874 N N 1.942 120.573 118.700 -0.115 0.000 2.411 874 N HA 0.100 4.840 4.740 -0.000 0.000 0.261 874 N C -0.484 175.059 175.510 0.055 0.000 1.248 874 N CA -1.056 51.992 53.050 -0.002 0.000 0.885 874 N CB 1.654 40.117 38.487 -0.039 0.000 1.062 874 N HN -0.017 nan 8.380 nan 0.000 0.471 875 P HA -0.158 nan 4.420 nan 0.000 0.221 875 P C 1.224 178.546 177.300 0.036 0.000 1.150 875 P CA 0.659 63.785 63.100 0.043 0.000 0.800 875 P CB 0.230 31.951 31.700 0.035 0.000 0.787 876 L N -1.579 119.667 121.223 0.039 0.000 2.549 876 L HA 0.053 4.393 4.340 -0.000 0.000 0.229 876 L C 2.213 179.123 176.870 0.068 0.000 1.158 876 L CA 1.039 55.897 54.840 0.030 0.000 0.842 876 L CB -1.243 40.824 42.059 0.013 0.000 0.952 876 L HN -0.183 nan 8.230 nan 0.000 0.452 877 F N -1.410 118.468 119.950 -0.121 0.000 2.179 877 F HA -0.149 4.378 4.527 -0.000 0.000 0.292 877 F C 2.379 178.102 175.800 -0.128 0.000 1.089 877 F CA 0.986 58.900 58.000 -0.144 0.000 1.295 877 F CB 0.121 39.015 39.000 -0.177 0.000 1.041 877 F HN 0.008 nan 8.300 nan 0.000 0.487 878 S N 0.464 116.089 115.700 -0.125 0.000 2.383 878 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 878 S C 1.878 176.361 174.600 -0.194 0.000 1.030 878 S CA 1.535 59.607 58.200 -0.213 0.000 1.002 878 S CB -0.393 62.745 63.200 -0.103 0.000 0.829 878 S HN 0.339 nan 8.310 nan 0.000 0.467 879 K N 1.265 121.596 120.400 -0.115 0.000 2.148 879 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 879 K C 2.102 178.626 176.600 -0.126 0.000 1.050 879 K CA 1.045 57.278 56.287 -0.089 0.000 0.942 879 K CB -0.255 32.225 32.500 -0.034 0.000 0.724 879 K HN 0.310 nan 8.250 nan 0.000 0.446 880 A N 1.248 123.960 122.820 -0.180 0.000 1.872 880 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 880 A C 2.064 179.333 177.584 -0.524 0.000 1.187 880 A CA 0.944 52.815 52.037 -0.275 0.000 0.614 880 A CB -0.520 18.387 19.000 -0.156 0.000 0.826 880 A HN 0.280 nan 8.150 nan 0.000 0.442 881 L N -0.627 120.255 121.223 -0.567 0.000 2.046 881 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 881 L C 3.077 179.776 176.870 -0.285 0.000 1.077 881 L CA 1.188 55.748 54.840 -0.467 0.000 0.747 881 L CB -0.609 41.164 42.059 -0.477 0.000 0.896 881 L HN 0.443 nan 8.230 nan 0.000 0.432 882 A N -0.150 122.525 122.820 -0.242 0.000 1.898 882 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 882 A C 1.997 179.497 177.584 -0.139 0.000 1.181 882 A CA 1.884 53.814 52.037 -0.179 0.000 0.620 882 A CB -0.587 18.319 19.000 -0.156 0.000 0.819 882 A HN 0.422 nan 8.150 nan 0.000 0.442 883 D N -0.083 120.247 120.400 -0.116 0.000 2.149 883 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 883 D C 1.796 178.083 176.300 -0.021 0.000 0.990 883 D CA 1.199 55.210 54.000 0.019 0.000 0.839 883 D CB -0.229 40.654 40.800 0.138 0.000 0.948 883 D HN 0.422 nan 8.370 nan 0.000 0.460 884 L N -0.496 120.568 121.223 -0.266 0.000 2.027 884 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 884 L C 2.657 179.324 176.870 -0.338 0.000 1.074 884 L CA 0.684 55.300 54.840 -0.373 0.000 0.745 884 L CB -0.328 41.269 42.059 -0.770 0.000 0.898 884 L HN -0.001 nan 8.230 nan 0.000 0.433 885 V N -0.831 118.837 119.914 -0.409 0.000 2.343 885 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 885 V C 2.396 178.476 176.094 -0.023 0.000 1.051 885 V CA 2.051 64.180 62.300 -0.284 0.000 1.036 885 V CB -0.849 30.827 31.823 -0.245 0.000 0.654 885 V HN 0.553 nan 8.190 nan 0.000 0.451 886 H N -0.004 118.993 119.070 -0.121 0.000 2.293 886 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 886 H C 2.534 177.844 175.328 -0.031 0.000 1.082 886 H CA 1.699 57.710 56.048 -0.062 0.000 1.308 886 H CB 0.215 29.942 29.762 -0.059 0.000 1.375 886 H HN 0.425 nan 8.280 nan 0.000 0.495 887 S N -0.532 115.116 115.700 -0.088 0.000 2.370 887 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 887 S C 1.898 176.455 174.600 -0.072 0.000 1.033 887 S CA 1.492 59.616 58.200 -0.127 0.000 1.011 887 S CB -0.516 62.672 63.200 -0.021 0.000 0.852 887 S HN 0.600 nan 8.310 nan 0.000 0.457 888 H N 1.534 120.527 119.070 -0.129 0.000 2.319 888 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 888 H C 1.803 177.084 175.328 -0.079 0.000 1.092 888 H CA 1.876 57.856 56.048 -0.115 0.000 1.302 888 H CB -0.417 29.239 29.762 -0.177 0.000 1.373 888 H HN 0.372 nan 8.280 nan 0.000 0.497 889 I N 0.120 120.605 120.570 -0.142 0.000 2.202 889 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 889 I C 2.352 178.378 176.117 -0.152 0.000 1.091 889 I CA 1.008 62.212 61.300 -0.159 0.000 1.368 889 I CB -0.323 37.686 38.000 0.014 0.000 1.058 889 I HN 0.355 nan 8.210 nan 0.000 0.410 890 Q N 0.650 120.360 119.800 -0.150 0.000 2.084 890 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 890 Q C 2.436 178.358 176.000 -0.131 0.000 0.978 890 Q CA 2.090 57.803 55.803 -0.149 0.000 0.844 890 Q CB -0.778 27.819 28.738 -0.235 0.000 0.898 890 Q HN 0.614 nan 8.270 nan 0.000 0.426 891 S N 0.664 116.280 115.700 -0.141 0.000 2.469 891 S HA -0.177 4.292 4.470 -0.000 0.000 0.238 891 S C 0.919 175.446 174.600 -0.122 0.000 0.998 891 S CA 0.942 59.076 58.200 -0.110 0.000 0.957 891 S CB -0.351 62.799 63.200 -0.084 0.000 0.764 891 S HN 0.482 nan 8.310 nan 0.000 0.514 892 N N 1.067 119.661 118.700 -0.177 0.000 2.725 892 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 892 N C -0.716 174.708 175.510 -0.145 0.000 1.103 892 N CA 1.026 53.977 53.050 -0.164 0.000 0.707 892 N CB -1.370 37.060 38.487 -0.095 0.000 1.043 892 N HN 0.730 nan 8.380 nan 0.000 0.553 893 E N -0.389 119.702 120.200 -0.182 0.000 2.283 893 E HA 0.220 4.570 4.350 -0.000 0.000 0.267 893 E C 1.001 177.593 176.600 -0.012 0.000 1.045 893 E CA -0.606 55.754 56.400 -0.067 0.000 0.884 893 E CB 0.784 30.483 29.700 -0.002 0.000 1.106 893 E HN 0.241 nan 8.360 nan 0.000 0.408 894 L N 0.441 121.711 121.223 0.078 0.000 2.408 894 L HA 0.126 4.465 4.340 -0.000 0.000 0.215 894 L C 0.682 177.671 176.870 0.199 0.000 1.081 894 L CA 0.237 55.175 54.840 0.164 0.000 0.840 894 L CB 0.320 42.464 42.059 0.142 0.000 1.002 894 L HN 0.632 nan 8.230 nan 0.000 0.468 895 C N -4.130 115.253 119.300 0.138 0.000 3.231 895 C HA 0.488 4.948 4.460 -0.000 0.000 0.343 895 C C 0.203 175.231 174.990 0.063 0.000 1.349 895 C CA -1.190 57.874 59.018 0.077 0.000 1.209 895 C CB 0.775 28.535 27.740 0.033 0.000 1.475 895 C HN 0.217 nan 8.230 nan 0.000 0.460 896 S N 0.721 116.442 115.700 0.037 0.000 2.600 896 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 896 S C 0.900 175.504 174.600 0.007 0.000 1.325 896 S CA 0.596 58.814 58.200 0.031 0.000 1.002 896 S CB 1.060 64.275 63.200 0.024 0.000 0.921 896 S HN 1.219 nan 8.310 nan 0.000 0.554 897 K N 0.634 121.039 120.400 0.007 0.000 2.147 897 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 897 K C 2.098 178.682 176.600 -0.027 0.000 1.049 897 K CA 1.490 57.776 56.287 -0.002 0.000 0.936 897 K CB -0.388 32.114 32.500 0.003 0.000 0.722 897 K HN 0.618 nan 8.250 nan 0.000 0.446 898 Q N 0.059 119.831 119.800 -0.048 0.000 2.170 898 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 898 Q C 1.964 177.873 176.000 -0.151 0.000 0.976 898 Q CA 1.049 56.795 55.803 -0.095 0.000 0.858 898 Q CB -0.291 28.376 28.738 -0.118 0.000 0.907 898 Q HN 0.312 nan 8.270 nan 0.000 0.433 899 L N 1.034 122.168 121.223 -0.149 0.000 2.201 899 L HA -0.106 4.233 4.340 -0.000 0.000 0.212 899 L C 2.224 179.060 176.870 -0.056 0.000 1.105 899 L CA 1.902 56.652 54.840 -0.150 0.000 0.775 899 L CB -0.633 41.370 42.059 -0.093 0.000 0.913 899 L HN 0.295 nan 8.230 nan 0.000 0.440 900 T N -2.838 111.699 114.554 -0.029 0.000 3.098 900 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 900 T C 0.548 175.241 174.700 -0.012 0.000 1.145 900 T CA 0.243 62.341 62.100 -0.003 0.000 1.092 900 T CB -0.394 68.476 68.868 0.004 0.000 0.908 900 T HN 0.090 nan 8.240 nan 0.000 0.526 901 L N 1.711 122.916 121.223 -0.031 0.000 2.325 901 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 901 L C 0.005 176.859 176.870 -0.027 0.000 1.004 901 L CA -0.539 54.286 54.840 -0.025 0.000 0.823 901 L CB 1.837 43.880 42.059 -0.027 0.000 1.236 901 L HN 0.160 nan 8.230 nan 0.000 0.415 902 S N 3.738 119.433 115.700 -0.008 0.000 2.645 902 S HA 0.374 4.843 4.470 -0.000 0.000 0.266 902 S C 0.092 174.696 174.600 0.007 0.000 1.258 902 S CA -0.579 57.624 58.200 0.005 0.000 0.990 902 S CB 0.568 63.773 63.200 0.009 0.000 0.967 902 S HN 0.843 nan 8.310 nan 0.000 0.556 903 C N 3.883 123.195 119.300 0.020 0.000 2.611 903 C HA 0.232 4.692 4.460 -0.000 0.000 0.416 903 C C -0.523 174.469 174.990 0.004 0.000 1.366 903 C CA -0.904 58.123 59.018 0.016 0.000 1.761 903 C CB 0.053 27.804 27.740 0.017 0.000 2.619 903 C HN 0.746 nan 8.230 nan 0.000 0.606 904 P HA -0.073 nan 4.420 nan 0.000 0.222 904 P C 0.429 177.726 177.300 -0.006 0.000 1.147 904 P CA 1.484 64.582 63.100 -0.003 0.000 0.790 904 P CB 0.140 31.837 31.700 -0.004 0.000 0.780 905 L N -0.796 120.422 121.223 -0.008 0.000 3.110 905 L HA 0.243 4.583 4.340 -0.000 0.000 0.266 905 L C 0.893 177.755 176.870 -0.012 0.000 1.257 905 L CA -0.701 54.131 54.840 -0.012 0.000 1.038 905 L CB 0.147 42.195 42.059 -0.019 0.000 1.395 905 L HN -0.063 nan 8.230 nan 0.000 0.566 906 C N 1.406 120.703 119.300 -0.006 0.000 2.662 906 C HA 0.269 4.729 4.460 -0.000 0.000 0.420 906 C C 1.574 176.560 174.990 -0.005 0.000 1.314 906 C CA -0.011 59.005 59.018 -0.003 0.000 1.963 906 C CB 0.438 28.182 27.740 0.006 0.000 2.686 906 C HN 0.437 nan 8.230 nan 0.000 0.609 907 V N 3.287 123.197 119.914 -0.007 0.000 3.070 907 V HA 0.387 4.507 4.120 -0.000 0.000 0.355 907 V C -0.058 176.034 176.094 -0.002 0.000 1.400 907 V CA -0.093 62.203 62.300 -0.006 0.000 1.170 907 V CB -0.761 31.056 31.823 -0.010 0.000 1.169 907 V HN 0.852 nan 8.190 nan 0.000 0.554 908 N N 2.952 121.653 118.700 0.001 0.000 2.564 908 N HA 0.458 5.198 4.740 -0.000 0.000 0.248 908 N C -1.347 174.168 175.510 0.008 0.000 0.986 908 N CA -1.840 51.214 53.050 0.007 0.000 0.921 908 N CB 2.548 41.041 38.487 0.009 0.000 1.136 908 N HN 0.157 nan 8.380 nan 0.000 0.509 909 P HA -0.132 nan 4.420 nan 0.000 0.219 909 P C 1.271 178.566 177.300 -0.009 0.000 1.146 909 P CA 0.712 63.814 63.100 0.004 0.000 0.808 909 P CB 0.597 32.305 31.700 0.013 0.000 0.779 910 V N 0.126 120.047 119.914 0.011 0.000 2.407 910 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 910 V C 2.950 179.001 176.094 -0.071 0.000 1.055 910 V CA 1.769 64.070 62.300 0.001 0.000 1.049 910 V CB -1.670 30.208 31.823 0.092 0.000 0.662 910 V HN 0.187 nan 8.190 nan 0.000 0.455 911 C N -0.113 119.177 119.300 -0.016 0.000 2.349 911 C HA -0.292 4.168 4.460 -0.000 0.000 0.274 911 C C 2.992 177.964 174.990 -0.031 0.000 1.178 911 C CA 2.079 61.099 59.018 0.002 0.000 1.769 911 C CB -1.147 26.607 27.740 0.023 0.000 2.047 911 C HN 0.603 nan 8.230 nan 0.000 0.448 912 R N 0.547 121.020 120.500 -0.044 0.000 2.105 912 R HA -0.153 4.186 4.340 -0.000 0.000 0.239 912 R C 2.059 178.291 176.300 -0.113 0.000 1.135 912 R CA 1.665 57.735 56.100 -0.051 0.000 0.967 912 R CB -0.276 30.002 30.300 -0.038 0.000 0.861 912 R HN 0.554 nan 8.270 nan 0.000 0.442 913 E N -0.284 119.773 120.200 -0.239 0.000 2.106 913 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 913 E C 1.913 178.166 176.600 -0.578 0.000 0.984 913 E CA 1.584 57.692 56.400 -0.487 0.000 0.806 913 E CB -0.191 28.990 29.700 -0.865 0.000 0.750 913 E HN 0.398 nan 8.360 nan 0.000 0.458 914 T N 1.573 115.874 114.554 -0.422 0.000 2.777 914 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 914 T C 1.847 176.648 174.700 0.168 0.000 1.040 914 T CA 1.352 63.383 62.100 -0.115 0.000 1.141 914 T CB 0.021 68.924 68.868 0.059 0.000 0.868 914 T HN 0.163 nan 8.240 nan 0.000 0.444 915 K N 1.205 121.665 120.400 0.099 0.000 1.978 915 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 915 K C 2.518 179.202 176.600 0.139 0.000 1.049 915 K CA 1.847 58.217 56.287 0.139 0.000 0.939 915 K CB -0.445 32.090 32.500 0.057 0.000 0.721 915 K HN 0.164 nan 8.250 nan 0.000 0.441 916 S N 0.706 116.437 115.700 0.052 0.000 2.365 916 S HA -0.195 4.274 4.470 -0.000 0.000 0.225 916 S C 1.586 176.217 174.600 0.051 0.000 1.039 916 S CA 1.664 59.885 58.200 0.036 0.000 1.033 916 S CB -0.612 62.586 63.200 -0.003 0.000 0.887 916 S HN 0.454 nan 8.310 nan 0.000 0.447 917 F N 1.351 121.226 119.950 -0.125 0.000 2.063 917 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 917 F C 1.754 177.407 175.800 -0.244 0.000 1.109 917 F CA 1.688 59.556 58.000 -0.220 0.000 1.212 917 F CB -0.532 38.264 39.000 -0.340 0.000 0.973 917 F HN 0.197 nan 8.300 nan 0.000 0.480 918 F N 0.080 120.071 119.950 0.068 0.000 2.187 918 F HA -0.103 4.423 4.527 -0.000 0.000 0.295 918 F C 2.750 178.533 175.800 -0.028 0.000 1.091 918 F CA 1.526 59.522 58.000 -0.006 0.000 1.308 918 F CB -1.140 37.950 39.000 0.150 0.000 1.030 918 F HN 0.036 nan 8.300 nan 0.000 0.487 919 T N -3.665 110.994 114.554 0.175 0.000 3.007 919 T HA -0.073 4.276 4.350 -0.000 0.000 0.270 919 T C 1.568 176.282 174.700 0.023 0.000 1.107 919 T CA 1.286 63.441 62.100 0.092 0.000 1.118 919 T CB -0.421 68.491 68.868 0.074 0.000 0.889 919 T HN 0.084 nan 8.240 nan 0.000 0.506 920 S N 0.794 116.477 115.700 -0.029 0.000 2.556 920 S HA 0.192 4.662 4.470 -0.000 0.000 0.216 920 S C 0.603 175.138 174.600 -0.108 0.000 0.970 920 S CA -0.431 57.732 58.200 -0.063 0.000 0.912 920 S CB -0.017 63.142 63.200 -0.068 0.000 0.790 920 S HN 0.470 nan 8.310 nan 0.000 0.504 921 Q N 2.049 121.769 119.800 -0.133 0.000 2.361 921 Q HA 0.079 4.419 4.340 -0.000 0.000 0.276 921 Q C 0.251 176.215 176.000 -0.061 0.000 1.022 921 Q CA 0.290 56.010 55.803 -0.138 0.000 0.898 921 Q CB 0.266 28.951 28.738 -0.088 0.000 1.246 921 Q HN 0.456 nan 8.270 nan 0.000 0.410 922 Q N 2.459 122.224 119.800 -0.059 0.000 2.330 922 Q HA 0.080 4.420 4.340 -0.000 0.000 0.279 922 Q C -0.376 175.611 176.000 -0.021 0.000 1.024 922 Q CA -0.034 55.748 55.803 -0.035 0.000 0.900 922 Q CB 0.360 29.078 28.738 -0.032 0.000 1.221 922 Q HN 0.426 nan 8.270 nan 0.000 0.396 923 L N 0.000 121.212 121.223 -0.019 0.000 2.949 923 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 923 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 923 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 923 L HN 0.000 nan 8.230 nan 0.000 0.502