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 3bpr_1_B DATA FIRST_RESID 576 DATA SEQUENCE KLEDVVIDRN LLILGKILGE XEFGSVMEGN LKQEDGTSLK VAVKTMKLXX DATA SEQUENCE XXXXXIEEFL SEAACMKDFS HPNVIRLLGV CIEMXXXXXX XPMVILPFMK DATA SEQUENCE YGDLHTYLLY SRLETGPKHI PLQTLLKFMV DIALGMEYLS NRNFLHRDLA DATA SEQUENCE ARNCMLRDDM TVCVADFGLS XXXXXXXXXX XXXXXXXPVK WIAIESLADR DATA SEQUENCE VYTSKSDVWA FGVTMWEIAT RGMTPYPGVQ NHEMYDYLLH GHRLKQPEDC DATA SEQUENCE LDELYEIMYS CWRTDPLDRP TFSVLRLQLE KLLESLPD 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 576 K HA 0.000 nan 4.320 nan 0.000 0.191 576 K C 0.000 176.583 176.600 -0.028 0.000 0.988 576 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 576 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 577 L N 2.826 124.028 121.223 -0.036 0.000 2.382 577 L HA 0.717 5.056 4.340 -0.001 0.000 0.259 577 L C 1.171 178.019 176.870 -0.037 0.000 1.291 577 L CA 1.379 56.191 54.840 -0.047 0.000 1.176 577 L CB -1.333 nan 42.059 nan 0.000 1.373 577 L HN 1.102 nan 8.230 nan 0.000 0.426 578 E N -0.150 120.034 120.200 -0.027 0.000 2.508 578 E HA -0.007 4.343 4.350 -0.001 0.000 0.217 578 E C 1.453 178.043 176.600 -0.016 0.000 0.896 578 E CA 0.541 56.931 56.400 -0.017 0.000 1.118 578 E CB -0.084 29.610 29.700 -0.010 0.000 1.133 578 E HN 0.959 nan 8.360 nan 0.000 0.526 579 D N 0.173 120.560 120.400 -0.021 0.000 2.317 579 D HA -0.062 4.577 4.640 -0.001 0.000 0.211 579 D C 1.830 178.116 176.300 -0.023 0.000 0.966 579 D CA 1.019 55.008 54.000 -0.019 0.000 0.876 579 D CB 0.268 41.056 40.800 -0.021 0.000 0.927 579 D HN 0.243 nan 8.370 nan 0.000 0.519 580 V N 1.273 121.166 119.914 -0.035 0.000 2.392 580 V HA -0.133 3.987 4.120 -0.001 0.000 0.249 580 V C 1.072 177.153 176.094 -0.023 0.000 1.059 580 V CA 0.843 63.117 62.300 -0.043 0.000 1.051 580 V CB -0.103 31.677 31.823 -0.073 0.000 0.658 580 V HN 0.047 nan 8.190 nan 0.000 0.455 581 V N 1.159 121.067 119.914 -0.011 0.000 2.673 581 V HA 0.263 4.383 4.120 -0.001 0.000 0.303 581 V C 0.465 176.563 176.094 0.007 0.000 1.046 581 V CA 0.947 63.252 62.300 0.007 0.000 1.126 581 V CB 0.183 32.014 31.823 0.013 0.000 0.934 581 V HN 0.348 nan 8.190 nan 0.000 0.487 582 I N 2.676 123.255 120.570 0.014 0.000 2.493 582 I HA 0.568 4.738 4.170 -0.001 0.000 0.298 582 I C 0.245 176.370 176.117 0.013 0.000 0.998 582 I CA -1.030 60.277 61.300 0.011 0.000 1.137 582 I CB 1.414 39.422 38.000 0.013 0.000 1.310 582 I HN 0.759 nan 8.210 nan 0.000 0.445 583 D N 3.137 123.542 120.400 0.009 0.000 2.412 583 D HA 0.050 4.690 4.640 -0.001 0.000 0.257 583 D C 1.417 177.722 176.300 0.009 0.000 1.217 583 D CA 0.241 54.246 54.000 0.008 0.000 0.897 583 D CB 0.972 41.775 40.800 0.005 0.000 1.132 583 D HN 0.628 nan 8.370 nan 0.000 0.493 584 R N 4.067 124.573 120.500 0.010 0.000 2.154 584 R HA -0.205 4.134 4.340 -0.001 0.000 0.248 584 R C 1.433 177.736 176.300 0.006 0.000 1.155 584 R CA 2.014 58.120 56.100 0.010 0.000 0.979 584 R CB -0.351 29.954 30.300 0.009 0.000 0.869 584 R HN 0.637 nan 8.270 nan 0.000 0.452 585 N N -0.403 118.300 118.700 0.004 0.000 2.422 585 N HA -0.086 4.654 4.740 -0.001 0.000 0.181 585 N C 1.311 176.821 175.510 0.001 0.000 1.080 585 N CA 0.483 53.534 53.050 0.002 0.000 0.893 585 N CB -0.079 38.409 38.487 0.001 0.000 0.973 585 N HN 0.280 nan 8.380 nan 0.000 0.456 586 L N 0.417 121.642 121.223 0.002 0.000 2.549 586 L HA 0.098 4.437 4.340 -0.001 0.000 0.229 586 L C 0.353 177.224 176.870 0.002 0.000 1.158 586 L CA 0.281 55.122 54.840 0.002 0.000 0.842 586 L CB -0.107 41.954 42.059 0.003 0.000 0.952 586 L HN 0.209 nan 8.230 nan 0.000 0.452 587 L N 0.071 121.295 121.223 0.002 0.000 2.362 587 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 587 L C -0.816 176.053 176.870 -0.002 0.000 0.998 587 L CA -0.227 54.614 54.840 0.002 0.000 0.820 587 L CB 1.657 43.720 42.059 0.008 0.000 1.270 587 L HN -0.251 nan 8.230 nan 0.000 0.415 588 I N 5.875 126.441 120.570 -0.007 0.000 2.466 588 I HA 0.396 4.566 4.170 -0.001 0.000 0.289 588 I C -0.485 175.622 176.117 -0.017 0.000 1.026 588 I CA -0.469 60.824 61.300 -0.012 0.000 1.078 588 I CB 1.768 39.758 38.000 -0.017 0.000 1.249 588 I HN 0.553 nan 8.210 nan 0.000 0.429 589 L N 4.776 125.990 121.223 -0.015 0.000 2.343 589 L HA 0.793 5.133 4.340 -0.001 0.000 0.275 589 L C 0.886 177.742 176.870 -0.024 0.000 1.056 589 L CA -0.306 54.525 54.840 -0.016 0.000 0.804 589 L CB 1.667 43.722 42.059 -0.007 0.000 1.203 589 L HN 0.725 nan 8.230 nan 0.000 0.440 590 G N 0.561 109.343 108.800 -0.031 0.000 3.135 590 G HA2 0.332 4.292 3.960 -0.001 0.000 0.159 590 G HA3 0.332 4.292 3.960 -0.001 0.000 0.159 590 G C -0.726 174.160 174.900 -0.024 0.000 1.244 590 G CA -0.446 44.632 45.100 -0.038 0.000 0.965 590 G HN 0.318 nan 8.290 nan 0.000 0.599 591 K N -0.579 119.806 120.400 -0.026 0.000 2.336 591 K HA 0.280 4.600 4.320 -0.001 0.000 0.262 591 K C 0.249 176.853 176.600 0.005 0.000 0.992 591 K CA -0.311 55.971 56.287 -0.009 0.000 0.927 591 K CB 0.911 33.407 32.500 -0.007 0.000 0.956 591 K HN 0.360 nan 8.250 nan 0.000 0.495 592 I N 1.833 122.412 120.570 0.015 0.000 2.575 592 I HA 0.085 4.255 4.170 -0.001 0.000 0.285 592 I C 1.261 177.403 176.117 0.042 0.000 1.085 592 I CA 0.164 61.480 61.300 0.026 0.000 1.403 592 I CB 0.525 38.538 38.000 0.022 0.000 1.409 592 I HN 0.471 nan 8.210 nan 0.000 0.557 593 L N 5.261 126.518 121.223 0.058 0.000 2.664 593 L HA 0.494 4.833 4.340 -0.001 0.000 0.233 593 L C 0.728 177.639 176.870 0.068 0.000 1.113 593 L CA -0.166 54.722 54.840 0.081 0.000 0.896 593 L CB -0.096 42.037 42.059 0.123 0.000 1.163 593 L HN 0.796 nan 8.230 nan 0.000 0.497 594 G N -0.144 108.686 108.800 0.051 0.000 2.384 594 G HA2 0.374 4.334 3.960 -0.001 0.000 0.300 594 G HA3 0.374 4.334 3.960 -0.001 0.000 0.300 594 G C -1.642 173.275 174.900 0.029 0.000 1.582 594 G CA -0.589 44.535 45.100 0.041 0.000 0.875 594 G HN -0.044 nan 8.290 nan 0.000 0.628 598 F N 1.646 121.591 119.950 -0.009 0.000 1.988 598 F HA 0.477 5.004 4.527 -0.001 0.000 0.296 598 F C 2.012 177.802 175.800 -0.016 0.000 1.178 598 F CA 2.473 60.465 58.000 -0.014 0.000 1.174 598 F CB -0.899 38.094 39.000 -0.013 0.000 0.963 598 F HN 0.816 nan 8.300 nan 0.000 0.489 599 G N -1.809 106.984 108.800 -0.012 0.000 3.259 599 G HA2 0.537 4.497 3.960 -0.001 0.000 0.178 599 G HA3 0.537 4.497 3.960 -0.001 0.000 0.178 599 G C -0.585 174.313 174.900 -0.003 0.000 1.129 599 G CA 0.362 45.455 45.100 -0.011 0.000 0.816 599 G HN 1.513 nan 8.290 nan 0.000 0.634 600 S N -1.687 114.014 115.700 0.002 0.000 2.543 600 S HA 0.574 5.044 4.470 -0.001 0.000 0.271 600 S C -1.369 173.241 174.600 0.017 0.000 1.148 600 S CA -0.604 57.602 58.200 0.010 0.000 0.914 600 S CB 1.631 64.837 63.200 0.009 0.000 1.096 600 S HN 1.348 nan 8.310 nan 0.000 0.471 601 V N 4.876 124.805 119.914 0.026 0.000 2.439 601 V HA 0.726 4.846 4.120 -0.001 0.000 0.282 601 V C -0.794 175.329 176.094 0.047 0.000 1.039 601 V CA -0.521 61.801 62.300 0.038 0.000 0.913 601 V CB 1.153 33.001 31.823 0.041 0.000 0.983 601 V HN 1.038 nan 8.190 nan 0.000 0.460 602 M N 5.270 124.899 119.600 0.049 0.000 2.530 602 M HA 0.512 4.992 4.480 -0.001 0.000 0.307 602 M C -0.563 175.767 176.300 0.050 0.000 1.161 602 M CA -0.675 54.651 55.300 0.042 0.000 0.903 602 M CB 2.346 34.959 32.600 0.021 0.000 1.711 602 M HN 0.815 nan 8.290 nan 0.000 0.451 603 E N 0.673 120.885 120.200 0.020 0.000 2.366 603 E HA 0.709 5.059 4.350 -0.001 0.000 0.266 603 E C -0.091 176.470 176.600 -0.065 0.000 1.051 603 E CA -0.651 55.716 56.400 -0.055 0.000 0.884 603 E CB 0.908 30.497 29.700 -0.185 0.000 1.006 603 E HN 0.757 nan 8.360 nan 0.000 0.417 604 G N 1.164 109.914 108.800 -0.083 0.000 2.600 604 G HA2 0.372 4.332 3.960 -0.001 0.000 0.293 604 G HA3 0.372 4.332 3.960 -0.001 0.000 0.293 604 G C -1.529 173.332 174.900 -0.064 0.000 1.408 604 G CA -1.063 44.001 45.100 -0.060 0.000 0.782 604 G HN 0.442 nan 8.290 nan 0.000 0.482 605 N N -0.517 118.157 118.700 -0.043 0.000 2.342 605 N HA 0.610 5.349 4.740 -0.001 0.000 0.293 605 N C -1.326 174.176 175.510 -0.013 0.000 1.026 605 N CA -0.476 52.554 53.050 -0.033 0.000 0.857 605 N CB 2.338 40.804 38.487 -0.036 0.000 1.256 605 N HN 0.487 nan 8.380 nan 0.000 0.484 606 L N 0.924 122.144 121.223 -0.004 0.000 2.313 606 L HA 0.657 4.997 4.340 -0.001 0.000 0.283 606 L C 0.098 176.968 176.870 0.001 0.000 1.013 606 L CA -0.589 54.253 54.840 0.003 0.000 0.816 606 L CB 0.560 42.626 42.059 0.012 0.000 1.236 606 L HN 0.543 nan 8.230 nan 0.000 0.419 607 K N 3.978 124.378 120.400 -0.000 0.000 2.174 607 K HA 0.663 4.983 4.320 -0.001 0.000 0.275 607 K C -0.412 176.189 176.600 0.002 0.000 1.015 607 K CA -0.353 55.933 56.287 -0.001 0.000 0.933 607 K CB 0.692 33.191 32.500 -0.002 0.000 1.025 607 K HN 0.816 nan 8.250 nan 0.000 0.463 608 Q N -0.193 119.608 119.800 0.001 0.000 2.852 608 Q HA 0.489 4.828 4.340 -0.001 0.000 0.262 608 Q C 1.837 177.837 176.000 0.001 0.000 1.051 608 Q CA 0.013 55.818 55.803 0.002 0.000 0.894 608 Q CB 1.166 29.906 28.738 0.003 0.000 1.381 608 Q HN 0.783 nan 8.270 nan 0.000 0.501 609 E N 0.483 120.684 120.200 0.001 0.000 2.051 609 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 609 E C 1.375 177.975 176.600 0.000 0.000 0.991 609 E CA 1.891 58.292 56.400 0.000 0.000 0.799 609 E CB -0.720 28.980 29.700 -0.000 0.000 0.748 609 E HN 0.647 nan 8.360 nan 0.000 0.449 610 D N -0.665 119.735 120.400 0.001 0.000 2.244 610 D HA -0.175 4.465 4.640 -0.001 0.000 0.197 610 D C 1.770 178.070 176.300 -0.000 0.000 1.006 610 D CA 2.498 56.498 54.000 0.000 0.000 0.888 610 D CB -0.302 40.499 40.800 0.001 0.000 0.912 610 D HN 0.731 nan 8.370 nan 0.000 0.452 611 G N -0.781 108.018 108.800 -0.000 0.000 2.336 611 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.233 611 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.233 611 G C 0.692 175.591 174.900 -0.002 0.000 1.053 611 G CA 0.971 46.071 45.100 -0.001 0.000 0.625 611 G HN 0.645 nan 8.290 nan 0.000 0.511 612 T N -0.158 114.395 114.554 -0.001 0.000 2.856 612 T HA 0.591 4.941 4.350 -0.001 0.000 0.306 612 T C 0.406 175.105 174.700 -0.001 0.000 1.062 612 T CA 0.824 62.924 62.100 -0.001 0.000 1.083 612 T CB 1.654 70.522 68.868 0.000 0.000 0.984 612 T HN 0.624 nan 8.240 nan 0.000 0.542 613 S N 1.032 116.730 115.700 -0.004 0.000 2.608 613 S HA 0.668 5.138 4.470 -0.001 0.000 0.291 613 S C -0.733 173.866 174.600 -0.002 0.000 1.146 613 S CA -0.829 57.368 58.200 -0.005 0.000 1.043 613 S CB 1.092 64.286 63.200 -0.011 0.000 1.037 613 S HN 0.757 nan 8.310 nan 0.000 0.520 614 L N 2.483 123.707 121.223 0.002 0.000 2.365 614 L HA 0.626 4.966 4.340 -0.001 0.000 0.273 614 L C -0.671 176.206 176.870 0.011 0.000 1.000 614 L CA -0.692 54.155 54.840 0.012 0.000 0.819 614 L CB 1.489 43.561 42.059 0.021 0.000 1.284 614 L HN 0.391 nan 8.230 nan 0.000 0.418 615 K N 3.200 123.612 120.400 0.019 0.000 2.379 615 K HA 0.536 4.856 4.320 -0.001 0.000 0.284 615 K C -0.954 175.701 176.600 0.092 0.000 1.044 615 K CA 0.006 56.297 56.287 0.006 0.000 0.974 615 K CB 0.498 32.990 32.500 -0.013 0.000 0.962 615 K HN 0.478 nan 8.250 nan 0.000 0.474 616 V N 0.282 120.237 119.914 0.068 0.000 3.102 616 V HA 0.934 5.054 4.120 -0.001 0.000 0.312 616 V C -0.879 175.314 176.094 0.164 0.000 1.135 616 V CA -1.179 61.195 62.300 0.123 0.000 1.022 616 V CB 1.822 33.683 31.823 0.065 0.000 1.056 616 V HN 0.727 nan 8.190 nan 0.000 0.436 617 A N 1.675 124.604 122.820 0.181 0.000 2.330 617 A HA 0.873 5.193 4.320 -0.001 0.000 0.327 617 A C -0.738 176.900 177.584 0.090 0.000 1.155 617 A CA -0.695 51.442 52.037 0.166 0.000 0.803 617 A CB 1.639 20.753 19.000 0.190 0.000 1.208 617 A HN 1.429 nan 8.150 nan 0.000 0.477 618 V N 3.178 123.135 119.914 0.071 0.000 2.350 618 V HA 0.315 4.435 4.120 -0.001 0.000 0.285 618 V C 0.036 176.156 176.094 0.044 0.000 1.014 618 V CA -0.548 61.783 62.300 0.051 0.000 0.831 618 V CB 1.205 33.050 31.823 0.037 0.000 1.000 618 V HN 0.877 nan 8.190 nan 0.000 0.433 619 K N 3.126 123.553 120.400 0.045 0.000 2.211 619 K HA 0.591 4.910 4.320 -0.001 0.000 0.275 619 K C 0.128 176.747 176.600 0.032 0.000 1.024 619 K CA -0.304 56.005 56.287 0.036 0.000 0.887 619 K CB 1.489 34.012 32.500 0.038 0.000 1.084 619 K HN 0.857 nan 8.250 nan 0.000 0.463 620 T N 1.475 116.037 114.554 0.013 0.000 2.823 620 T HA 0.665 5.015 4.350 -0.001 0.000 0.279 620 T C 0.052 174.736 174.700 -0.027 0.000 0.998 620 T CA -0.953 61.143 62.100 -0.006 0.000 0.994 620 T CB 1.043 69.907 68.868 -0.007 0.000 0.960 620 T HN 0.639 nan 8.240 nan 0.000 0.448 621 M N -0.412 119.149 119.600 -0.064 0.000 3.163 621 M HA 0.948 5.428 4.480 -0.001 0.000 0.287 621 M C -0.992 175.237 176.300 -0.118 0.000 1.323 621 M CA -1.379 53.868 55.300 -0.088 0.000 0.760 621 M CB 0.925 33.462 32.600 -0.104 0.000 1.770 621 M HN 0.807 nan 8.290 nan 0.000 0.431 622 K N -0.007 120.318 120.400 -0.125 0.000 2.508 622 K HA 0.869 5.189 4.320 -0.001 0.000 0.260 622 K C -0.660 175.863 176.600 -0.129 0.000 0.949 622 K CA -0.201 56.017 56.287 -0.115 0.000 0.834 622 K CB 0.969 33.426 32.500 -0.071 0.000 1.365 622 K HN 1.202 nan 8.250 nan 0.000 0.437 632 E N 0.815 121.067 120.200 0.087 0.000 2.086 632 E HA -0.418 3.932 4.350 -0.001 0.000 0.205 632 E C 1.693 178.336 176.600 0.073 0.000 1.027 632 E CA 2.694 59.137 56.400 0.071 0.000 0.830 632 E CB -1.004 28.719 29.700 0.038 0.000 0.751 632 E HN 0.834 nan 8.360 nan 0.000 0.456 633 E N -1.044 119.200 120.200 0.073 0.000 2.108 633 E HA -0.208 4.141 4.350 -0.001 0.000 0.203 633 E C 1.857 178.509 176.600 0.087 0.000 1.022 633 E CA 1.929 58.368 56.400 0.066 0.000 0.823 633 E CB -0.467 29.273 29.700 0.066 0.000 0.744 633 E HN 0.672 nan 8.360 nan 0.000 0.456 634 F N 0.658 120.611 119.950 0.006 0.000 2.095 634 F HA -0.200 4.327 4.527 0.000 0.000 0.298 634 F C 1.776 177.580 175.800 0.007 0.000 1.104 634 F CA 1.550 59.557 58.000 0.011 0.000 1.232 634 F CB -0.331 38.675 39.000 0.010 0.000 0.987 634 F HN 0.029 nan 8.300 nan 0.000 0.475 635 L N 0.086 121.229 121.223 -0.132 0.000 2.079 635 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 635 L C 2.540 179.256 176.870 -0.256 0.000 1.081 635 L CA 1.687 56.378 54.840 -0.249 0.000 0.752 635 L CB -0.952 41.093 42.059 -0.023 0.000 0.896 635 L HN 0.137 nan 8.230 nan 0.000 0.433 636 S N -0.626 114.979 115.700 -0.158 0.000 2.382 636 S HA -0.190 4.280 4.470 -0.001 0.000 0.228 636 S C 1.762 176.254 174.600 -0.179 0.000 1.027 636 S CA 1.261 59.380 58.200 -0.134 0.000 0.991 636 S CB -0.344 62.812 63.200 -0.073 0.000 0.823 636 S HN 0.485 nan 8.310 nan 0.000 0.469 637 E N 1.952 122.030 120.200 -0.204 0.000 2.038 637 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 637 E C 2.475 178.909 176.600 -0.276 0.000 1.000 637 E CA 1.288 57.576 56.400 -0.187 0.000 0.803 637 E CB -0.427 29.187 29.700 -0.143 0.000 0.750 637 E HN 0.563 nan 8.360 nan 0.000 0.448 638 A N 1.668 124.253 122.820 -0.393 0.000 1.978 638 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 638 A C 2.429 179.854 177.584 -0.265 0.000 1.170 638 A CA 1.856 53.697 52.037 -0.327 0.000 0.636 638 A CB -0.587 18.179 19.000 -0.390 0.000 0.810 638 A HN 0.301 nan 8.150 nan 0.000 0.448 639 A N -1.137 121.534 122.820 -0.248 0.000 1.877 639 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 639 A C 2.397 179.818 177.584 -0.271 0.000 1.186 639 A CA 1.609 53.522 52.037 -0.207 0.000 0.620 639 A CB -1.423 17.482 19.000 -0.158 0.000 0.822 639 A HN 0.671 nan 8.150 nan 0.000 0.443 640 C N -0.749 118.359 119.300 -0.321 0.000 2.440 640 C HA -0.172 4.287 4.460 -0.001 0.000 0.282 640 C C 2.759 177.242 174.990 -0.844 0.000 1.223 640 C CA 1.769 60.505 59.018 -0.470 0.000 1.744 640 C CB -1.351 26.155 27.740 -0.390 0.000 2.061 640 C HN 0.655 nan 8.230 nan 0.000 0.456 641 M N 0.457 119.510 119.600 -0.912 0.000 2.147 641 M HA -0.279 4.201 4.480 -0.001 0.000 0.253 641 M C 2.210 178.121 176.300 -0.648 0.000 1.075 641 M CA 2.507 57.169 55.300 -1.062 0.000 1.085 641 M CB -0.649 31.707 32.600 -0.406 0.000 1.305 641 M HN 0.412 nan 8.290 nan 0.000 0.409 642 K N 0.423 120.606 120.400 -0.361 0.000 2.228 642 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 642 K C 1.587 178.078 176.600 -0.182 0.000 1.045 642 K CA 1.886 58.058 56.287 -0.192 0.000 0.931 642 K CB -0.403 32.012 32.500 -0.143 0.000 0.727 642 K HN 0.635 nan 8.250 nan 0.000 0.458 643 D N -0.001 120.214 120.400 -0.309 0.000 2.277 643 D HA -0.050 4.590 4.640 -0.001 0.000 0.208 643 D C 0.354 176.642 176.300 -0.020 0.000 0.962 643 D CA 0.273 54.163 54.000 -0.184 0.000 0.865 643 D CB -0.251 40.422 40.800 -0.212 0.000 0.939 643 D HN 0.028 nan 8.370 nan 0.000 0.510 644 F N 0.807 120.726 119.950 -0.051 0.000 2.608 644 F HA 0.412 4.938 4.527 -0.001 0.000 0.380 644 F C 1.049 176.875 175.800 0.043 0.000 1.083 644 F CA -0.763 57.267 58.000 0.051 0.000 1.266 644 F CB 0.993 39.958 39.000 -0.059 0.000 1.076 644 F HN 0.011 nan 8.300 nan 0.000 0.574 645 S N 4.019 119.880 115.700 0.268 0.000 2.721 645 S HA 0.379 4.849 4.470 -0.001 0.000 0.264 645 S C -1.499 172.946 174.600 -0.259 0.000 1.161 645 S CA -0.366 57.849 58.200 0.025 0.000 1.113 645 S CB -0.058 63.177 63.200 0.059 0.000 1.079 645 S HN 0.769 nan 8.310 nan 0.000 0.479 646 H N 4.716 123.534 119.070 -0.420 0.000 3.123 646 H HA 0.327 4.882 4.556 -0.000 0.000 0.346 646 H C -2.670 172.499 175.328 -0.265 0.000 1.138 646 H CA -1.071 54.656 56.048 -0.535 0.000 1.273 646 H CB 2.468 31.573 29.762 -1.096 0.000 1.926 646 H HN 0.363 nan 8.280 nan 0.000 0.524 647 P HA -0.026 nan 4.420 nan 0.000 0.226 647 P C 0.041 177.392 177.300 0.084 0.000 1.153 647 P CA 0.923 64.001 63.100 -0.036 0.000 0.777 647 P CB 0.467 32.110 31.700 -0.096 0.000 0.794 648 N N -0.946 117.910 118.700 0.259 0.000 2.214 648 N HA 0.155 4.894 4.740 -0.001 0.000 0.214 648 N C -0.680 174.843 175.510 0.022 0.000 1.132 648 N CA -0.151 52.969 53.050 0.117 0.000 0.856 648 N CB 0.722 39.266 38.487 0.096 0.000 1.020 648 N HN -0.074 nan 8.380 nan 0.000 0.509 649 V N 1.188 121.120 119.914 0.031 0.000 2.638 649 V HA 0.331 4.451 4.120 -0.001 0.000 0.306 649 V C -0.046 176.120 176.094 0.120 0.000 1.052 649 V CA -1.085 61.251 62.300 0.060 0.000 0.885 649 V CB 2.434 34.229 31.823 -0.046 0.000 0.999 649 V HN 0.110 nan 8.190 nan 0.000 0.424 650 I N 3.983 124.666 120.570 0.189 0.000 2.754 650 I HA 0.213 4.383 4.170 -0.001 0.000 0.285 650 I C 0.682 176.931 176.117 0.220 0.000 1.166 650 I CA 0.148 61.539 61.300 0.151 0.000 1.417 650 I CB 0.308 38.352 38.000 0.074 0.000 1.382 650 I HN 0.609 nan 8.210 nan 0.000 0.588 651 R N 7.439 128.024 120.500 0.141 0.000 2.229 651 R HA 0.348 4.688 4.340 -0.001 0.000 0.332 651 R C -0.968 175.402 176.300 0.117 0.000 0.989 651 R CA -0.855 55.328 56.100 0.138 0.000 0.842 651 R CB 1.044 31.392 30.300 0.080 0.000 1.119 651 R HN 0.656 nan 8.270 nan 0.000 0.456 652 L N 5.609 126.916 121.223 0.139 0.000 2.462 652 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 652 L C 0.319 177.213 176.870 0.039 0.000 1.166 652 L CA 0.139 55.033 54.840 0.090 0.000 0.880 652 L CB 0.616 42.731 42.059 0.093 0.000 1.142 652 L HN 0.815 nan 8.230 nan 0.000 0.473 653 L N 5.316 126.560 121.223 0.035 0.000 2.416 653 L HA 0.431 4.770 4.340 -0.001 0.000 0.216 653 L C 1.007 177.883 176.870 0.009 0.000 1.098 653 L CA 0.538 55.391 54.840 0.022 0.000 0.840 653 L CB -0.273 41.804 42.059 0.029 0.000 0.981 653 L HN 0.922 nan 8.230 nan 0.000 0.462 654 G N -0.520 108.286 108.800 0.010 0.000 2.356 654 G HA2 0.321 4.281 3.960 -0.001 0.000 0.300 654 G HA3 0.321 4.281 3.960 -0.001 0.000 0.300 654 G C -1.711 173.203 174.900 0.023 0.000 1.331 654 G CA -0.225 44.877 45.100 0.003 0.000 0.905 654 G HN -0.108 nan 8.290 nan 0.000 0.587 655 V N -3.141 116.790 119.914 0.029 0.000 2.823 655 V HA 0.859 4.979 4.120 -0.001 0.000 0.312 655 V C 0.099 176.232 176.094 0.065 0.000 1.072 655 V CA -1.031 61.311 62.300 0.071 0.000 0.937 655 V CB 1.177 33.070 31.823 0.116 0.000 1.013 655 V HN 1.187 nan 8.190 nan 0.000 0.430 656 C N 3.251 122.594 119.300 0.073 0.000 2.470 656 C HA 0.823 5.283 4.460 -0.001 0.000 0.341 656 C C -0.191 174.834 174.990 0.059 0.000 1.190 656 C CA -0.395 58.655 59.018 0.053 0.000 1.904 656 C CB 1.147 28.909 27.740 0.037 0.000 2.354 656 C HN 0.885 nan 8.230 nan 0.000 0.509 657 I N 1.911 122.505 120.570 0.040 0.000 2.497 657 I HA 0.256 4.426 4.170 -0.001 0.000 0.284 657 I C -0.519 175.607 176.117 0.015 0.000 1.060 657 I CA -0.014 61.304 61.300 0.031 0.000 1.071 657 I CB 1.283 39.305 38.000 0.037 0.000 1.216 657 I HN 0.606 nan 8.210 nan 0.000 0.442 658 E N 6.784 126.988 120.200 0.006 0.000 2.081 658 E HA 0.524 4.873 4.350 -0.001 0.000 0.281 658 E C 0.482 177.080 176.600 -0.003 0.000 0.986 658 E CA -0.469 55.931 56.400 0.001 0.000 0.796 658 E CB 1.433 31.132 29.700 -0.001 0.000 1.085 658 E HN 0.608 nan 8.360 nan 0.000 0.398 668 M N 1.879 121.514 119.600 0.058 0.000 2.204 668 M HA 0.469 4.948 4.480 -0.001 0.000 0.293 668 M C 0.326 176.697 176.300 0.118 0.000 0.994 668 M CA -1.067 54.274 55.300 0.068 0.000 0.925 668 M CB 2.856 35.482 32.600 0.043 0.000 1.577 668 M HN 0.251 nan 8.290 nan 0.000 0.439 669 V N 1.547 121.542 119.914 0.135 0.000 2.649 669 V HA 0.574 4.694 4.120 -0.001 0.000 0.292 669 V C -0.375 175.766 176.094 0.079 0.000 1.055 669 V CA -0.567 61.809 62.300 0.127 0.000 1.023 669 V CB 0.809 32.719 31.823 0.145 0.000 0.992 669 V HN 0.663 nan 8.190 nan 0.000 0.480 670 I N 5.519 126.128 120.570 0.064 0.000 2.362 670 I HA 0.617 4.787 4.170 -0.001 0.000 0.289 670 I C -0.214 175.935 176.117 0.052 0.000 0.994 670 I CA -0.619 60.712 61.300 0.053 0.000 1.158 670 I CB 0.868 38.894 38.000 0.043 0.000 1.315 670 I HN 0.639 nan 8.210 nan 0.000 0.451 671 L N 7.377 128.634 121.223 0.056 0.000 2.371 671 L HA 0.589 4.928 4.340 -0.001 0.000 0.262 671 L C -2.385 174.527 176.870 0.070 0.000 1.006 671 L CA -1.785 53.087 54.840 0.054 0.000 0.818 671 L CB 2.497 44.577 42.059 0.035 0.000 1.354 671 L HN 0.322 nan 8.230 nan 0.000 0.415 672 P HA -0.058 nan 4.420 nan 0.000 0.265 672 P C -0.772 176.592 177.300 0.105 0.000 1.193 672 P CA 0.083 63.230 63.100 0.079 0.000 0.765 672 P CB 0.267 31.996 31.700 0.048 0.000 0.823 673 F N 4.275 124.221 119.950 -0.006 0.000 2.495 673 F HA 0.231 4.757 4.527 -0.001 0.000 0.365 673 F C 0.175 175.964 175.800 -0.019 0.000 1.090 673 F CA -0.008 57.985 58.000 -0.011 0.000 1.235 673 F CB 0.386 39.377 39.000 -0.014 0.000 1.119 673 F HN 0.130 nan 8.300 nan 0.000 0.562 674 M N 7.838 126.973 119.600 -0.774 0.000 2.044 674 M HA 0.178 4.658 4.480 -0.001 0.000 0.333 674 M C 0.708 176.453 176.300 -0.925 0.000 1.004 674 M CA -0.531 54.411 55.300 -0.596 0.000 0.954 674 M CB 1.674 34.083 32.600 -0.319 0.000 1.468 674 M HN 0.746 nan 8.290 nan 0.000 0.414 675 K N 1.336 121.309 120.400 -0.711 0.000 2.148 675 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 675 K C 0.594 177.016 176.600 -0.296 0.000 1.050 675 K CA 1.697 57.686 56.287 -0.497 0.000 0.942 675 K CB -0.176 32.181 32.500 -0.237 0.000 0.724 675 K HN 0.409 nan 8.250 nan 0.000 0.446 676 Y N 1.564 121.795 120.300 -0.116 0.000 2.571 676 Y HA 0.141 4.690 4.550 -0.001 0.000 0.294 676 Y C 1.611 177.505 175.900 -0.009 0.000 1.141 676 Y CA 0.384 58.471 58.100 -0.021 0.000 1.308 676 Y CB -0.426 37.992 38.460 -0.071 0.000 1.002 676 Y HN 0.459 nan 8.280 nan 0.000 0.551 677 G N 0.634 109.435 108.800 0.002 0.000 2.593 677 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.237 677 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.237 677 G C -0.647 174.247 174.900 -0.010 0.000 1.312 677 G CA -0.279 44.817 45.100 -0.007 0.000 0.896 677 G HN 0.342 nan 8.290 nan 0.000 0.574 678 D N 0.197 120.603 120.400 0.010 0.000 2.264 678 D HA 0.362 5.002 4.640 -0.001 0.000 0.249 678 D C 1.653 177.953 176.300 -0.000 0.000 1.070 678 D CA -0.321 53.673 54.000 -0.010 0.000 0.912 678 D CB 1.888 42.690 40.800 0.003 0.000 1.193 678 D HN 0.613 nan 8.370 nan 0.000 0.427 679 L N 1.803 122.993 121.223 -0.055 0.000 2.079 679 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 679 L C 2.257 179.139 176.870 0.021 0.000 1.081 679 L CA 1.745 56.520 54.840 -0.108 0.000 0.752 679 L CB -0.935 41.001 42.059 -0.205 0.000 0.896 679 L HN 0.660 nan 8.230 nan 0.000 0.433 680 H N -1.216 117.829 119.070 -0.041 0.000 2.321 680 H HA -0.142 4.414 4.556 -0.001 0.000 0.300 680 H C 1.591 176.879 175.328 -0.066 0.000 1.087 680 H CA 1.916 57.952 56.048 -0.021 0.000 1.319 680 H CB 0.208 29.965 29.762 -0.007 0.000 1.379 680 H HN 0.387 nan 8.280 nan 0.000 0.501 681 T N 0.117 114.583 114.554 -0.147 0.000 2.995 681 T HA -0.139 4.211 4.350 -0.001 0.000 0.269 681 T C 1.608 176.000 174.700 -0.514 0.000 1.091 681 T CA 1.013 62.865 62.100 -0.413 0.000 1.128 681 T CB -0.452 68.223 68.868 -0.322 0.000 0.891 681 T HN 0.424 nan 8.240 nan 0.000 0.492 682 Y N 1.510 121.652 120.300 -0.263 0.000 2.243 682 Y HA 0.099 4.649 4.550 -0.001 0.000 0.293 682 Y C 1.899 177.751 175.900 -0.079 0.000 1.124 682 Y CA 0.823 58.873 58.100 -0.083 0.000 1.159 682 Y CB -0.311 38.119 38.460 -0.049 0.000 1.008 682 Y HN 0.069 nan 8.280 nan 0.000 0.527 683 L N -0.375 120.850 121.223 0.003 0.000 2.012 683 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 683 L C 2.392 179.170 176.870 -0.154 0.000 1.073 683 L CA 1.417 56.232 54.840 -0.041 0.000 0.748 683 L CB -0.769 41.282 42.059 -0.015 0.000 0.891 683 L HN 0.282 nan 8.230 nan 0.000 0.431 684 L N -1.565 119.503 121.223 -0.258 0.000 1.989 684 L HA -0.279 4.060 4.340 -0.001 0.000 0.211 684 L C 2.597 179.390 176.870 -0.129 0.000 1.071 684 L CA 1.713 56.411 54.840 -0.237 0.000 0.749 684 L CB -0.910 40.946 42.059 -0.339 0.000 0.890 684 L HN 0.211 nan 8.230 nan 0.000 0.431 685 Y N 0.342 120.540 120.300 -0.170 0.000 2.193 685 Y HA -0.324 4.226 4.550 -0.001 0.000 0.285 685 Y C 3.055 178.828 175.900 -0.213 0.000 1.166 685 Y CA 0.996 58.988 58.100 -0.181 0.000 1.181 685 Y CB -0.341 37.989 38.460 -0.216 0.000 0.976 685 Y HN 0.368 nan 8.280 nan 0.000 0.520 686 S N 0.527 116.147 115.700 -0.134 0.000 2.500 686 S HA -0.124 4.346 4.470 -0.001 0.000 0.239 686 S C 1.495 176.059 174.600 -0.061 0.000 0.989 686 S CA 0.610 58.714 58.200 -0.159 0.000 0.951 686 S CB -0.284 62.787 63.200 -0.214 0.000 0.759 686 S HN 0.425 nan 8.310 nan 0.000 0.523 687 R N 0.051 120.529 120.500 -0.037 0.000 2.317 687 R HA 0.393 4.733 4.340 -0.001 0.000 0.208 687 R C -0.364 175.944 176.300 0.012 0.000 0.914 687 R CA 0.060 56.158 56.100 -0.005 0.000 1.060 687 R CB 0.016 30.305 30.300 -0.020 0.000 1.015 687 R HN 0.422 nan 8.270 nan 0.000 0.498 688 L N 0.716 121.947 121.223 0.014 0.000 2.334 688 L HA 0.330 4.670 4.340 -0.001 0.000 0.273 688 L C 0.457 177.327 176.870 -0.001 0.000 1.013 688 L CA -1.080 53.769 54.840 0.015 0.000 0.816 688 L CB 1.509 43.587 42.059 0.032 0.000 1.278 688 L HN -0.102 nan 8.230 nan 0.000 0.431 689 E N 0.635 120.833 120.200 -0.002 0.000 2.447 689 E HA 0.002 4.351 4.350 -0.001 0.000 0.259 689 E C 1.078 177.663 176.600 -0.026 0.000 1.196 689 E CA 1.144 57.538 56.400 -0.010 0.000 0.995 689 E CB 0.494 30.190 29.700 -0.007 0.000 0.974 689 E HN 0.931 nan 8.360 nan 0.000 0.465 690 T N -2.377 112.160 114.554 -0.029 0.000 11.562 690 T HA -0.237 4.113 4.350 -0.001 0.000 0.412 690 T C 0.856 175.513 174.700 -0.071 0.000 1.498 690 T CA 1.564 63.638 62.100 -0.044 0.000 2.462 690 T CB -1.902 66.937 68.868 -0.049 0.000 2.836 690 T HN 0.760 nan 8.240 nan 0.000 0.936 691 G N 3.246 111.992 108.800 -0.090 0.000 2.599 691 G HA2 0.556 4.516 3.960 -0.001 0.000 0.264 691 G HA3 0.556 4.516 3.960 -0.001 0.000 0.264 691 G C -2.289 172.556 174.900 -0.092 0.000 1.200 691 G CA -0.747 44.277 45.100 -0.127 0.000 0.896 691 G HN 0.614 nan 8.290 nan 0.000 0.536 692 P HA 0.149 nan 4.420 nan 0.000 0.263 692 P C 0.559 177.815 177.300 -0.075 0.000 1.162 692 P CA 0.408 63.437 63.100 -0.118 0.000 0.758 692 P CB -0.173 31.313 31.700 -0.356 0.000 0.773 693 K N 2.520 122.915 120.400 -0.009 0.000 2.402 693 K HA -0.118 4.201 4.320 -0.001 0.000 0.265 693 K C 0.406 177.033 176.600 0.046 0.000 0.978 693 K CA 0.258 56.562 56.287 0.029 0.000 0.913 693 K CB -0.928 31.599 32.500 0.045 0.000 0.954 693 K HN 0.803 nan 8.250 nan 0.000 0.511 694 H N 0.456 119.514 119.070 -0.020 0.000 3.217 694 H HA 0.126 4.682 4.556 -0.000 0.000 0.272 694 H C 0.025 175.351 175.328 -0.004 0.000 0.929 694 H CA 0.355 56.394 56.048 -0.016 0.000 1.425 694 H CB -0.615 29.137 29.762 -0.018 0.000 1.505 694 H HN 0.443 nan 8.280 nan 0.000 0.542 695 I N 9.304 129.706 120.570 -0.281 0.000 2.578 695 I HA 0.071 4.240 4.170 -0.001 0.000 0.286 695 I C -1.675 174.278 176.117 -0.272 0.000 1.126 695 I CA -1.630 59.558 61.300 -0.187 0.000 1.380 695 I CB 0.324 38.283 38.000 -0.069 0.000 1.408 695 I HN 0.603 nan 8.210 nan 0.000 0.532 696 P HA 0.038 nan 4.420 nan 0.000 0.276 696 P C 0.673 177.931 177.300 -0.070 0.000 1.261 696 P CA -0.587 62.505 63.100 -0.013 0.000 0.800 696 P CB 1.271 32.989 31.700 0.029 0.000 1.066 697 L N 1.282 122.488 121.223 -0.028 0.000 2.013 697 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 697 L C 2.444 179.274 176.870 -0.066 0.000 1.073 697 L CA 2.214 57.030 54.840 -0.039 0.000 0.753 697 L CB -1.671 40.382 42.059 -0.011 0.000 0.890 697 L HN 0.261 nan 8.230 nan 0.000 0.432 698 Q N -0.991 118.771 119.800 -0.063 0.000 2.112 698 Q HA -0.197 4.142 4.340 -0.001 0.000 0.206 698 Q C 2.073 177.987 176.000 -0.144 0.000 0.987 698 Q CA 2.703 58.460 55.803 -0.076 0.000 0.858 698 Q CB -0.837 27.866 28.738 -0.057 0.000 0.905 698 Q HN 0.567 nan 8.270 nan 0.000 0.420 699 T N 0.423 114.846 114.554 -0.218 0.000 2.857 699 T HA 0.002 4.352 4.350 -0.001 0.000 0.266 699 T C 1.745 176.036 174.700 -0.682 0.000 1.048 699 T CA 0.699 62.535 62.100 -0.440 0.000 1.139 699 T CB -0.159 68.450 68.868 -0.432 0.000 0.874 699 T HN 0.144 nan 8.240 nan 0.000 0.455 700 L N 0.527 121.529 121.223 -0.367 0.000 2.083 700 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 700 L C 2.499 179.353 176.870 -0.026 0.000 1.083 700 L CA 1.108 55.863 54.840 -0.142 0.000 0.752 700 L CB -0.647 41.396 42.059 -0.026 0.000 0.899 700 L HN 0.263 nan 8.230 nan 0.000 0.433 701 L N -0.374 120.818 121.223 -0.051 0.000 2.027 701 L HA -0.217 4.122 4.340 -0.001 0.000 0.206 701 L C 2.695 179.587 176.870 0.036 0.000 1.074 701 L CA 1.084 55.933 54.840 0.015 0.000 0.745 701 L CB -0.480 41.583 42.059 0.006 0.000 0.898 701 L HN 0.186 nan 8.230 nan 0.000 0.433 702 K N 0.277 120.648 120.400 -0.048 0.000 2.074 702 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 702 K C 1.881 178.563 176.600 0.138 0.000 1.048 702 K CA 1.685 57.968 56.287 -0.008 0.000 0.926 702 K CB -0.398 32.043 32.500 -0.099 0.000 0.713 702 K HN -0.009 nan 8.250 nan 0.000 0.444 703 F N 0.402 120.378 119.950 0.044 0.000 2.091 703 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 703 F C 2.187 178.053 175.800 0.110 0.000 1.103 703 F CA 1.429 59.462 58.000 0.055 0.000 1.228 703 F CB -0.906 38.121 39.000 0.044 0.000 0.984 703 F HN 0.054 nan 8.300 nan 0.000 0.477 704 M N -0.917 118.884 119.600 0.336 0.000 2.132 704 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 704 M C 2.174 178.683 176.300 0.349 0.000 1.065 704 M CA 1.097 56.603 55.300 0.343 0.000 1.122 704 M CB -0.685 32.067 32.600 0.254 0.000 1.365 704 M HN -0.087 nan 8.290 nan 0.000 0.411 705 V N 0.808 120.861 119.914 0.232 0.000 2.231 705 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 705 V C 1.762 177.939 176.094 0.138 0.000 1.054 705 V CA 2.256 64.657 62.300 0.167 0.000 1.015 705 V CB -0.895 30.997 31.823 0.114 0.000 0.638 705 V HN 0.394 nan 8.190 nan 0.000 0.444 706 D N 0.061 120.550 120.400 0.147 0.000 2.157 706 D HA -0.209 4.431 4.640 -0.001 0.000 0.191 706 D C 1.930 178.275 176.300 0.075 0.000 1.004 706 D CA 1.862 55.932 54.000 0.116 0.000 0.854 706 D CB -0.356 40.528 40.800 0.140 0.000 0.936 706 D HN 0.477 nan 8.370 nan 0.000 0.446 707 I N 0.511 121.157 120.570 0.127 0.000 2.252 707 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 707 I C 2.450 178.491 176.117 -0.126 0.000 1.102 707 I CA 0.886 62.237 61.300 0.085 0.000 1.385 707 I CB -0.282 37.902 38.000 0.307 0.000 1.064 707 I HN -0.053 nan 8.210 nan 0.000 0.414 708 A N 1.321 124.075 122.820 -0.111 0.000 1.873 708 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 708 A C 2.327 179.780 177.584 -0.219 0.000 1.193 708 A CA 1.674 53.533 52.037 -0.296 0.000 0.629 708 A CB -1.016 17.950 19.000 -0.057 0.000 0.826 708 A HN 0.364 nan 8.150 nan 0.000 0.447 709 L N -0.735 120.428 121.223 -0.099 0.000 2.012 709 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 709 L C 2.891 179.576 176.870 -0.309 0.000 1.073 709 L CA 1.295 56.075 54.840 -0.099 0.000 0.748 709 L CB -0.873 41.213 42.059 0.045 0.000 0.891 709 L HN 0.512 nan 8.230 nan 0.000 0.431 710 G N -0.576 108.042 108.800 -0.303 0.000 2.469 710 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 710 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 710 G C 1.541 176.212 174.900 -0.382 0.000 1.150 710 G CA 0.782 45.656 45.100 -0.375 0.000 0.763 710 G HN 0.131 nan 8.290 nan 0.000 0.561 711 M N 0.295 119.587 119.600 -0.513 0.000 2.254 711 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 711 M C 2.169 178.022 176.300 -0.746 0.000 1.066 711 M CA 0.753 55.533 55.300 -0.866 0.000 1.123 711 M CB -0.992 30.527 32.600 -1.802 0.000 1.388 711 M HN 0.455 nan 8.290 nan 0.000 0.425 712 E N -0.156 119.769 120.200 -0.457 0.000 2.049 712 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 712 E C 2.074 178.609 176.600 -0.108 0.000 1.007 712 E CA 1.655 57.968 56.400 -0.145 0.000 0.809 712 E CB -0.294 29.380 29.700 -0.044 0.000 0.749 712 E HN 0.456 nan 8.360 nan 0.000 0.450 713 Y N 1.065 121.185 120.300 -0.300 0.000 2.114 713 Y HA -0.249 4.301 4.550 -0.001 0.000 0.282 713 Y C 1.984 177.730 175.900 -0.257 0.000 1.165 713 Y CA 1.926 59.868 58.100 -0.264 0.000 1.148 713 Y CB -0.251 37.934 38.460 -0.458 0.000 0.972 713 Y HN 0.063 nan 8.280 nan 0.000 0.504 714 L N -1.323 119.717 121.223 -0.305 0.000 2.056 714 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 714 L C 2.761 179.535 176.870 -0.159 0.000 1.078 714 L CA 1.458 56.085 54.840 -0.355 0.000 0.749 714 L CB -0.827 41.093 42.059 -0.231 0.000 0.901 714 L HN 0.168 nan 8.230 nan 0.000 0.433 715 S N 0.081 115.719 115.700 -0.103 0.000 2.400 715 S HA -0.169 4.301 4.470 -0.001 0.000 0.232 715 S C 1.749 176.341 174.600 -0.012 0.000 1.025 715 S CA 1.460 59.674 58.200 0.024 0.000 0.993 715 S CB -0.199 63.094 63.200 0.154 0.000 0.808 715 S HN 0.444 nan 8.310 nan 0.000 0.478 716 N N 1.055 119.702 118.700 -0.089 0.000 2.142 716 N HA -0.007 4.732 4.740 -0.001 0.000 0.186 716 N C 1.649 177.095 175.510 -0.107 0.000 1.023 716 N CA 0.806 53.801 53.050 -0.091 0.000 0.852 716 N CB -0.385 38.032 38.487 -0.116 0.000 0.998 716 N HN 0.311 nan 8.380 nan 0.000 0.424 717 R N 1.049 121.433 120.500 -0.193 0.000 2.339 717 R HA 0.105 4.445 4.340 -0.001 0.000 0.199 717 R C -0.272 176.042 176.300 0.023 0.000 1.018 717 R CA 0.072 56.099 56.100 -0.121 0.000 1.036 717 R CB -0.198 29.970 30.300 -0.219 0.000 0.899 717 R HN 0.165 nan 8.270 nan 0.000 0.473 718 N N -0.406 118.309 118.700 0.024 0.000 2.740 718 N HA -0.281 4.459 4.740 -0.001 0.000 0.248 718 N C -1.146 174.439 175.510 0.125 0.000 1.062 718 N CA 1.092 54.180 53.050 0.064 0.000 0.704 718 N CB -1.234 37.281 38.487 0.047 0.000 0.968 718 N HN 0.206 nan 8.380 nan 0.000 0.547 719 F N 0.744 120.677 119.950 -0.028 0.000 2.420 719 F HA 0.457 4.984 4.527 -0.001 0.000 0.342 719 F C -0.063 175.756 175.800 0.032 0.000 1.113 719 F CA -0.924 57.075 58.000 -0.001 0.000 1.059 719 F CB 0.680 39.660 39.000 -0.033 0.000 1.128 719 F HN -0.120 nan 8.300 nan 0.000 0.475 720 L N 7.071 127.867 121.223 -0.712 0.000 2.255 720 L HA 0.177 4.517 4.340 -0.001 0.000 0.289 720 L C 1.215 177.735 176.870 -0.583 0.000 1.046 720 L CA 0.015 54.612 54.840 -0.405 0.000 0.816 720 L CB 0.385 42.328 42.059 -0.193 0.000 1.197 720 L HN 0.727 nan 8.230 nan 0.000 0.427 721 H N 4.866 123.835 119.070 -0.169 0.000 2.276 721 H HA -0.059 4.496 4.556 -0.001 0.000 0.301 721 H C 0.574 175.886 175.328 -0.026 0.000 1.073 721 H CA 1.914 57.991 56.048 0.048 0.000 1.311 721 H CB 0.556 30.449 29.762 0.219 0.000 1.379 721 H HN 0.617 nan 8.280 nan 0.000 0.494 722 R N -0.512 120.082 120.500 0.157 0.000 3.954 722 R HA -0.187 4.153 4.340 -0.001 0.000 0.422 722 R C -0.536 175.819 176.300 0.092 0.000 1.091 722 R CA 1.081 57.072 56.100 -0.182 0.000 1.168 722 R CB -1.843 28.164 30.300 -0.487 0.000 1.752 722 R HN 0.356 nan 8.270 nan 0.000 0.547 723 D N -0.061 120.551 120.400 0.353 0.000 3.404 723 D HA 0.146 4.785 4.640 -0.001 0.000 0.329 723 D C -1.181 175.151 176.300 0.053 0.000 1.421 723 D CA -0.465 53.644 54.000 0.180 0.000 0.742 723 D CB 0.380 41.252 40.800 0.119 0.000 1.290 723 D HN 0.096 nan 8.370 nan 0.000 0.600 724 L N 1.433 122.607 121.223 -0.082 0.000 2.331 724 L HA 0.814 5.154 4.340 -0.001 0.000 0.278 724 L C -0.531 176.299 176.870 -0.067 0.000 1.106 724 L CA 0.256 54.964 54.840 -0.221 0.000 0.824 724 L CB 0.872 42.830 42.059 -0.168 0.000 1.142 724 L HN 0.228 nan 8.230 nan 0.000 0.443 725 A N 3.614 126.364 122.820 -0.116 0.000 2.567 725 A HA 0.651 4.971 4.320 -0.001 0.000 0.291 725 A C 0.244 177.805 177.584 -0.039 0.000 1.048 725 A CA -0.143 51.785 52.037 -0.181 0.000 0.661 725 A CB 0.085 18.512 19.000 -0.956 0.000 1.288 725 A HN 1.118 nan 8.150 nan 0.000 0.424 726 A N 0.230 123.097 122.820 0.078 0.000 2.067 726 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 726 A C 1.858 179.454 177.584 0.020 0.000 1.158 726 A CA 1.848 53.938 52.037 0.089 0.000 0.661 726 A CB -0.588 18.533 19.000 0.202 0.000 0.801 726 A HN 1.159 nan 8.150 nan 0.000 0.452 727 R N -0.189 120.250 120.500 -0.102 0.000 2.189 727 R HA -0.014 4.326 4.340 -0.001 0.000 0.223 727 R C 0.640 176.892 176.300 -0.080 0.000 1.092 727 R CA 1.786 57.828 56.100 -0.097 0.000 0.989 727 R CB -0.681 29.486 30.300 -0.222 0.000 0.876 727 R HN 0.550 nan 8.270 nan 0.000 0.457 728 N N -0.413 118.232 118.700 -0.093 0.000 2.279 728 N HA 0.169 4.909 4.740 -0.001 0.000 0.226 728 N C -1.159 174.335 175.510 -0.028 0.000 1.126 728 N CA -0.569 52.445 53.050 -0.059 0.000 0.846 728 N CB 0.775 39.236 38.487 -0.042 0.000 1.050 728 N HN 0.133 nan 8.380 nan 0.000 0.502 729 C N 1.243 120.526 119.300 -0.029 0.000 2.408 729 C HA 0.545 5.005 4.460 -0.001 0.000 0.321 729 C C -0.242 174.709 174.990 -0.064 0.000 1.245 729 C CA -1.045 57.956 59.018 -0.029 0.000 1.523 729 C CB 0.654 28.385 27.740 -0.015 0.000 2.178 729 C HN 0.277 nan 8.230 nan 0.000 0.488 730 M N 2.775 122.333 119.600 -0.070 0.000 2.537 730 M HA 0.575 5.055 4.480 -0.001 0.000 0.324 730 M C -0.583 175.653 176.300 -0.106 0.000 1.187 730 M CA -0.732 54.516 55.300 -0.086 0.000 0.993 730 M CB 1.165 33.717 32.600 -0.080 0.000 1.666 730 M HN 0.500 nan 8.290 nan 0.000 0.461 731 L N 2.083 123.238 121.223 -0.112 0.000 2.282 731 L HA 0.452 4.791 4.340 -0.001 0.000 0.288 731 L C 0.607 177.480 176.870 0.005 0.000 1.033 731 L CA -0.542 54.241 54.840 -0.096 0.000 0.807 731 L CB 1.108 43.052 42.059 -0.192 0.000 1.209 731 L HN 0.589 nan 8.230 nan 0.000 0.423 732 R N 1.222 121.738 120.500 0.027 0.000 2.726 732 R HA 0.043 4.382 4.340 -0.001 0.000 0.272 732 R C 0.235 176.620 176.300 0.141 0.000 1.097 732 R CA -0.759 55.367 56.100 0.043 0.000 1.198 732 R CB 0.593 30.915 30.300 0.037 0.000 1.114 732 R HN 0.545 nan 8.270 nan 0.000 0.550 733 D N 0.913 121.352 120.400 0.065 0.000 2.265 733 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 733 D C 0.673 177.111 176.300 0.230 0.000 0.977 733 D CA 1.383 55.428 54.000 0.075 0.000 0.871 733 D CB -0.125 40.663 40.800 -0.019 0.000 0.925 733 D HN 0.521 nan 8.370 nan 0.000 0.485 734 D N -1.068 119.425 120.400 0.154 0.000 2.427 734 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 734 D C 0.685 177.045 176.300 0.100 0.000 1.157 734 D CA -0.195 53.879 54.000 0.123 0.000 0.828 734 D CB 0.063 40.906 40.800 0.072 0.000 0.974 734 D HN -0.198 nan 8.370 nan 0.000 0.498 735 M N -0.586 119.082 119.600 0.114 0.000 2.856 735 M HA -0.167 4.313 4.480 -0.001 0.000 0.189 735 M C -0.465 175.885 176.300 0.083 0.000 0.612 735 M CA 0.660 55.983 55.300 0.038 0.000 0.673 735 M CB -3.022 29.573 32.600 -0.008 0.000 2.440 735 M HN 0.114 nan 8.290 nan 0.000 0.437 736 T N 0.772 115.370 114.554 0.073 0.000 2.919 736 T HA 0.417 4.767 4.350 -0.001 0.000 0.302 736 T C 0.775 175.506 174.700 0.051 0.000 1.031 736 T CA -0.444 61.700 62.100 0.074 0.000 1.127 736 T CB 1.565 70.465 68.868 0.053 0.000 0.952 736 T HN 0.147 nan 8.240 nan 0.000 0.540 737 V N 2.893 122.846 119.914 0.066 0.000 2.539 737 V HA 0.514 4.634 4.120 -0.001 0.000 0.292 737 V C 0.580 176.689 176.094 0.025 0.000 1.045 737 V CA -0.867 61.437 62.300 0.007 0.000 0.945 737 V CB 0.859 32.679 31.823 -0.005 0.000 0.993 737 V HN 1.227 nan 8.190 nan 0.000 0.464 738 C N 2.849 122.153 119.300 0.007 0.000 2.889 738 C HA 0.879 5.339 4.460 -0.001 0.000 0.307 738 C C -0.306 174.703 174.990 0.032 0.000 1.251 738 C CA -0.902 58.132 59.018 0.027 0.000 1.593 738 C CB 0.918 28.679 27.740 0.034 0.000 2.104 738 C HN 0.575 nan 8.230 nan 0.000 0.476 739 V N 2.201 122.160 119.914 0.074 0.000 2.546 739 V HA 0.700 4.820 4.120 -0.001 0.000 0.284 739 V C 0.771 176.928 176.094 0.105 0.000 1.050 739 V CA 0.741 63.120 62.300 0.132 0.000 0.981 739 V CB 0.708 32.662 31.823 0.219 0.000 0.990 739 V HN 1.428 nan 8.190 nan 0.000 0.474 740 A N 2.389 125.194 122.820 -0.024 0.000 2.504 740 A HA 0.730 5.049 4.320 -0.001 0.000 0.285 740 A C 0.210 177.489 177.584 -0.508 0.000 1.261 740 A CA -0.089 51.715 52.037 -0.390 0.000 0.741 740 A CB 0.845 19.708 19.000 -0.228 0.000 1.327 740 A HN 0.792 nan 8.150 nan 0.000 0.441 741 D N -1.964 118.034 120.400 -0.670 0.000 3.077 741 D HA -0.165 4.475 4.640 -0.001 0.000 0.217 741 D C -0.217 175.927 176.300 -0.261 0.000 1.162 741 D CA 1.627 55.420 54.000 -0.346 0.000 0.943 741 D CB -1.673 39.056 40.800 -0.118 0.000 1.122 741 D HN 0.596 nan 8.370 nan 0.000 0.413 742 F N -0.848 119.013 119.950 -0.147 0.000 2.607 742 F HA 0.408 4.935 4.527 -0.001 0.000 0.374 742 F C 1.987 177.736 175.800 -0.086 0.000 1.104 742 F CA -0.068 57.635 58.000 -0.496 0.000 1.296 742 F CB -0.337 38.426 39.000 -0.396 0.000 1.085 742 F HN 0.071 nan 8.300 nan 0.000 0.584 743 G N 2.183 111.054 108.800 0.118 0.000 2.646 743 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.324 743 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.324 743 G C 0.022 174.991 174.900 0.115 0.000 1.195 743 G CA 0.126 45.295 45.100 0.116 0.000 0.976 743 G HN 1.357 nan 8.290 nan 0.000 0.546 744 L N 0.043 121.368 121.223 0.170 0.000 3.746 744 L HA -0.054 4.286 4.340 -0.001 0.000 0.542 744 L C 1.087 178.021 176.870 0.106 0.000 1.268 744 L CA 2.070 57.012 54.840 0.170 0.000 0.818 744 L CB -2.380 39.764 42.059 0.142 0.000 1.472 744 L HN 2.375 nan 8.230 nan 0.000 0.843 764 V N 1.428 121.471 119.914 0.215 0.000 2.380 764 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 764 V C 2.058 178.257 176.094 0.176 0.000 1.063 764 V CA 2.170 64.561 62.300 0.152 0.000 1.055 764 V CB -0.678 31.193 31.823 0.080 0.000 0.657 764 V HN 0.300 nan 8.190 nan 0.000 0.455 765 K N -1.448 119.101 120.400 0.249 0.000 2.555 765 K HA -0.070 4.250 4.320 -0.001 0.000 0.193 765 K C 1.520 178.149 176.600 0.047 0.000 1.032 765 K CA 0.650 56.991 56.287 0.089 0.000 1.004 765 K CB -0.054 32.416 32.500 -0.050 0.000 0.804 765 K HN 0.600 nan 8.250 nan 0.000 0.496 766 W N 0.561 121.967 121.300 0.177 0.000 2.998 766 W HA 0.259 4.918 4.660 -0.001 0.000 0.336 766 W C 0.135 176.799 176.519 0.241 0.000 1.112 766 W CA -0.343 57.154 57.345 0.252 0.000 1.682 766 W CB 0.481 30.064 29.460 0.206 0.000 1.065 766 W HN -0.120 nan 8.180 nan 0.000 0.570 767 I N 1.258 121.988 120.570 0.267 0.000 2.474 767 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 767 I C 0.775 176.622 176.117 -0.450 0.000 1.048 767 I CA -0.459 60.862 61.300 0.036 0.000 1.383 767 I CB 0.777 38.809 38.000 0.055 0.000 1.412 767 I HN -0.295 nan 8.210 nan 0.000 0.531 768 A N 5.288 127.638 122.820 -0.783 0.000 2.371 768 A HA 0.334 4.654 4.320 -0.001 0.000 0.257 768 A C 1.248 178.284 177.584 -0.912 0.000 1.089 768 A CA -0.482 50.586 52.037 -1.615 0.000 0.794 768 A CB 0.142 18.531 19.000 -1.019 0.000 1.029 768 A HN 0.812 nan 8.150 nan 0.000 0.488 769 I N 0.567 120.541 120.570 -0.992 0.000 2.147 769 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 769 I C 2.135 178.164 176.117 -0.147 0.000 1.059 769 I CA 2.453 63.556 61.300 -0.329 0.000 1.320 769 I CB -0.887 37.012 38.000 -0.168 0.000 1.021 769 I HN 0.784 nan 8.210 nan 0.000 0.415 770 E N 1.853 121.936 120.200 -0.196 0.000 2.152 770 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 770 E C 1.928 178.463 176.600 -0.109 0.000 0.983 770 E CA 1.758 58.096 56.400 -0.104 0.000 0.818 770 E CB -0.672 28.972 29.700 -0.094 0.000 0.758 770 E HN 0.675 nan 8.360 nan 0.000 0.467 771 S N 1.052 116.660 115.700 -0.152 0.000 2.387 771 S HA -0.040 4.429 4.470 -0.001 0.000 0.226 771 S C 1.942 176.486 174.600 -0.092 0.000 1.026 771 S CA 0.573 58.726 58.200 -0.078 0.000 0.972 771 S CB -0.222 62.962 63.200 -0.027 0.000 0.814 771 S HN 0.064 nan 8.310 nan 0.000 0.477 772 L N 1.909 123.043 121.223 -0.148 0.000 2.017 772 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 772 L C 2.566 179.213 176.870 -0.372 0.000 1.073 772 L CA 1.747 56.461 54.840 -0.209 0.000 0.745 772 L CB -1.336 40.632 42.059 -0.152 0.000 0.894 772 L HN 0.310 nan 8.230 nan 0.000 0.432 773 A N -0.832 121.784 122.820 -0.340 0.000 1.825 773 A HA -0.133 4.187 4.320 -0.001 0.000 0.214 773 A C 2.043 179.516 177.584 -0.185 0.000 1.206 773 A CA 2.086 53.918 52.037 -0.342 0.000 0.609 773 A CB -1.329 17.653 19.000 -0.031 0.000 0.851 773 A HN 0.466 nan 8.150 nan 0.000 0.445 774 D N -2.990 117.350 120.400 -0.101 0.000 2.379 774 D HA 0.377 5.017 4.640 -0.001 0.000 0.208 774 D C 1.431 177.703 176.300 -0.046 0.000 1.065 774 D CA 1.800 55.763 54.000 -0.061 0.000 0.848 774 D CB -0.242 40.537 40.800 -0.035 0.000 0.949 774 D HN 1.381 nan 8.370 nan 0.000 0.509 775 R N -1.532 118.941 120.500 -0.046 0.000 3.590 775 R HA -0.117 4.222 4.340 -0.001 0.000 0.463 775 R C 1.315 177.635 176.300 0.035 0.000 0.657 775 R CA 0.935 57.030 56.100 -0.009 0.000 1.512 775 R CB -2.877 27.415 30.300 -0.014 0.000 2.154 775 R HN 0.992 nan 8.270 nan 0.000 0.409 776 V N 0.241 120.165 119.914 0.017 0.000 2.752 776 V HA 0.359 4.479 4.120 -0.001 0.000 0.306 776 V C 0.293 176.435 176.094 0.081 0.000 1.099 776 V CA 1.457 63.777 62.300 0.033 0.000 1.240 776 V CB 0.693 32.511 31.823 -0.007 0.000 0.887 776 V HN 0.682 nan 8.190 nan 0.000 0.499 777 Y N 3.846 124.135 120.300 -0.018 0.000 2.330 777 Y HA 0.529 5.078 4.550 -0.000 0.000 0.324 777 Y C 0.126 176.027 175.900 0.002 0.000 1.093 777 Y CA -0.426 57.669 58.100 -0.008 0.000 1.103 777 Y CB 1.897 40.352 38.460 -0.007 0.000 1.183 777 Y HN 0.811 nan 8.280 nan 0.000 0.433 778 T N -0.716 113.776 114.554 -0.103 0.000 2.888 778 T HA 0.274 4.624 4.350 -0.001 0.000 0.288 778 T C 0.956 175.665 174.700 0.015 0.000 1.063 778 T CA -0.141 61.974 62.100 0.025 0.000 1.010 778 T CB 1.300 70.161 68.868 -0.010 0.000 1.214 778 T HN 0.583 nan 8.240 nan 0.000 0.533 779 S N 0.198 115.961 115.700 0.105 0.000 2.465 779 S HA -0.114 4.355 4.470 -0.001 0.000 0.241 779 S C 1.616 176.281 174.600 0.109 0.000 1.000 779 S CA 0.412 58.721 58.200 0.180 0.000 0.964 779 S CB -0.596 62.722 63.200 0.197 0.000 0.763 779 S HN 0.634 nan 8.310 nan 0.000 0.512 780 K N 1.715 122.115 120.400 -0.001 0.000 2.211 780 K HA 0.082 4.402 4.320 -0.001 0.000 0.203 780 K C 2.324 178.906 176.600 -0.030 0.000 1.050 780 K CA 1.229 57.491 56.287 -0.042 0.000 0.945 780 K CB -0.683 31.793 32.500 -0.041 0.000 0.732 780 K HN 0.573 nan 8.250 nan 0.000 0.451 781 S N 1.628 117.210 115.700 -0.196 0.000 2.406 781 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 781 S C 1.412 175.998 174.600 -0.023 0.000 1.020 781 S CA 1.029 59.010 58.200 -0.365 0.000 0.965 781 S CB -0.132 62.256 63.200 -1.353 0.000 0.798 781 S HN 0.240 nan 8.310 nan 0.000 0.488 782 D N 1.588 122.084 120.400 0.159 0.000 2.117 782 D HA -0.043 4.597 4.640 -0.001 0.000 0.197 782 D C 2.027 178.610 176.300 0.472 0.000 0.987 782 D CA 0.715 54.992 54.000 0.462 0.000 0.829 782 D CB -0.445 40.693 40.800 0.563 0.000 0.961 782 D HN 0.195 nan 8.370 nan 0.000 0.460 783 V N 0.951 120.975 119.914 0.184 0.000 2.469 783 V HA -0.210 3.910 4.120 -0.001 0.000 0.251 783 V C 2.109 178.317 176.094 0.190 0.000 1.064 783 V CA 1.191 63.425 62.300 -0.109 0.000 1.066 783 V CB -0.392 31.203 31.823 -0.380 0.000 0.667 783 V HN 0.395 nan 8.190 nan 0.000 0.461 784 W N 1.069 122.435 121.300 0.110 0.000 2.407 784 W HA -0.134 4.526 4.660 -0.000 0.000 0.305 784 W C 2.499 179.240 176.519 0.369 0.000 1.196 784 W CA 1.933 59.420 57.345 0.237 0.000 1.311 784 W CB -0.517 29.064 29.460 0.201 0.000 1.135 784 W HN 0.289 nan 8.180 nan 0.000 0.514 785 A N 0.450 123.709 122.820 0.731 0.000 1.908 785 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 785 A C 1.937 179.885 177.584 0.606 0.000 1.181 785 A CA 1.787 54.243 52.037 0.698 0.000 0.627 785 A CB -1.635 17.716 19.000 0.585 0.000 0.818 785 A HN 0.367 nan 8.150 nan 0.000 0.445 786 F N 1.288 121.473 119.950 0.391 0.000 2.126 786 F HA -0.054 4.473 4.527 -0.001 0.000 0.299 786 F C 2.276 178.221 175.800 0.241 0.000 1.096 786 F CA 1.398 59.593 58.000 0.325 0.000 1.255 786 F CB -0.832 38.411 39.000 0.405 0.000 0.997 786 F HN 0.193 nan 8.300 nan 0.000 0.479 787 G N 0.234 109.038 108.800 0.006 0.000 2.446 787 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 787 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 787 G C 1.772 176.814 174.900 0.238 0.000 1.168 787 G CA 1.515 46.485 45.100 -0.216 0.000 0.771 787 G HN 0.352 nan 8.290 nan 0.000 0.551 788 V N 0.858 121.039 119.914 0.446 0.000 2.332 788 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 788 V C 3.118 179.383 176.094 0.285 0.000 1.055 788 V CA 2.416 64.844 62.300 0.214 0.000 1.038 788 V CB -1.104 30.690 31.823 -0.048 0.000 0.651 788 V HN 0.395 nan 8.190 nan 0.000 0.450 789 T N -0.371 114.370 114.554 0.312 0.000 2.746 789 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 789 T C 1.915 176.711 174.700 0.159 0.000 1.039 789 T CA 1.765 64.055 62.100 0.318 0.000 1.142 789 T CB -0.286 68.766 68.868 0.308 0.000 0.866 789 T HN 0.305 nan 8.240 nan 0.000 0.444 790 M N -0.622 118.934 119.600 -0.073 0.000 2.082 790 M HA -0.160 4.320 4.480 -0.001 0.000 0.258 790 M C 2.194 178.560 176.300 0.110 0.000 1.069 790 M CA 1.875 57.109 55.300 -0.109 0.000 1.102 790 M CB -0.451 31.953 32.600 -0.327 0.000 1.336 790 M HN 0.418 nan 8.290 nan 0.000 0.404 791 W N 1.550 122.863 121.300 0.021 0.000 2.335 791 W HA -0.225 4.435 4.660 -0.001 0.000 0.311 791 W C 2.086 178.638 176.519 0.055 0.000 1.213 791 W CA 1.951 59.337 57.345 0.067 0.000 1.274 791 W CB -0.235 29.278 29.460 0.088 0.000 1.148 791 W HN 0.224 nan 8.180 nan 0.000 0.498 792 E N -0.078 120.347 120.200 0.376 0.000 2.114 792 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 792 E C 1.993 178.644 176.600 0.085 0.000 1.008 792 E CA 2.117 58.669 56.400 0.253 0.000 0.810 792 E CB -0.535 29.401 29.700 0.393 0.000 0.739 792 E HN 0.406 nan 8.360 nan 0.000 0.456 793 I N 0.773 121.403 120.570 0.099 0.000 2.202 793 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 793 I C 2.511 178.625 176.117 -0.006 0.000 1.091 793 I CA 0.959 62.309 61.300 0.084 0.000 1.368 793 I CB -0.267 37.821 38.000 0.147 0.000 1.058 793 I HN 0.057 nan 8.210 nan 0.000 0.410 794 A N 0.503 123.282 122.820 -0.067 0.000 1.940 794 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 794 A C 2.350 179.787 177.584 -0.244 0.000 1.176 794 A CA 2.451 54.406 52.037 -0.136 0.000 0.631 794 A CB -1.193 17.725 19.000 -0.137 0.000 0.814 794 A HN 0.534 nan 8.150 nan 0.000 0.446 795 T N -4.393 109.921 114.554 -0.399 0.000 3.107 795 T HA 0.206 4.556 4.350 -0.001 0.000 0.249 795 T C 0.660 175.220 174.700 -0.234 0.000 1.096 795 T CA 0.387 62.223 62.100 -0.440 0.000 1.012 795 T CB -0.285 68.083 68.868 -0.833 0.000 0.977 795 T HN 0.544 nan 8.240 nan 0.000 0.527 796 R N 0.500 120.915 120.500 -0.141 0.000 3.423 796 R HA -0.122 4.217 4.340 -0.001 0.000 0.271 796 R C 0.928 177.180 176.300 -0.081 0.000 1.093 796 R CA 0.356 56.408 56.100 -0.079 0.000 0.730 796 R CB -2.352 27.895 30.300 -0.087 0.000 1.190 796 R HN 0.909 nan 8.270 nan 0.000 0.437 797 G N -0.794 107.986 108.800 -0.033 0.000 2.135 797 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.183 797 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.183 797 G C 0.152 175.128 174.900 0.126 0.000 1.004 797 G CA -0.062 45.056 45.100 0.029 0.000 0.677 797 G HN 0.215 nan 8.290 nan 0.000 0.512 798 M N 1.703 121.339 119.600 0.059 0.000 2.238 798 M HA 0.258 4.738 4.480 -0.001 0.000 0.347 798 M C 0.902 177.409 176.300 0.346 0.000 1.173 798 M CA 0.295 55.673 55.300 0.129 0.000 1.147 798 M CB 0.492 33.078 32.600 -0.023 0.000 1.547 798 M HN 0.165 nan 8.290 nan 0.000 0.455 799 T N 4.315 119.049 114.554 0.300 0.000 2.902 799 T HA 0.161 4.510 4.350 -0.001 0.000 0.301 799 T C -2.288 172.548 174.700 0.227 0.000 1.012 799 T CA -0.872 61.389 62.100 0.267 0.000 1.151 799 T CB -0.164 68.817 68.868 0.189 0.000 0.946 799 T HN 0.378 nan 8.240 nan 0.000 0.542 800 P HA 0.107 nan 4.420 nan 0.000 0.269 800 P C -0.590 176.469 177.300 -0.401 0.000 1.209 800 P CA -0.234 62.475 63.100 -0.652 0.000 0.776 800 P CB -0.112 31.000 31.700 -0.979 0.000 0.876 801 Y N -0.736 119.243 120.300 -0.536 0.000 3.018 801 Y HA -0.162 4.388 4.550 -0.000 0.000 0.181 801 Y C -1.710 174.052 175.900 -0.230 0.000 1.542 801 Y CA -0.666 57.205 58.100 -0.382 0.000 0.975 801 Y CB -2.319 35.876 38.460 -0.442 0.000 1.379 801 Y HN 0.372 nan 8.280 nan 0.000 0.423 802 P HA 0.244 nan 4.420 nan 0.000 0.268 802 P C 1.225 178.500 177.300 -0.041 0.000 1.205 802 P CA 1.514 64.621 63.100 0.013 0.000 0.771 802 P CB 1.538 33.280 31.700 0.070 0.000 0.858 803 G N 1.683 110.450 108.800 -0.054 0.000 2.336 803 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.233 803 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.233 803 G C -0.119 174.684 174.900 -0.162 0.000 1.053 803 G CA 0.054 45.101 45.100 -0.087 0.000 0.625 803 G HN 0.553 nan 8.290 nan 0.000 0.511 804 V N 2.949 122.717 119.914 -0.243 0.000 2.348 804 V HA 0.441 4.561 4.120 -0.001 0.000 0.270 804 V C 0.740 176.666 176.094 -0.280 0.000 1.037 804 V CA -0.397 61.675 62.300 -0.380 0.000 0.872 804 V CB 1.240 32.631 31.823 -0.720 0.000 1.002 804 V HN 0.488 nan 8.190 nan 0.000 0.464 805 Q N 3.114 122.750 119.800 -0.273 0.000 2.421 805 Q HA 0.149 4.488 4.340 -0.001 0.000 0.255 805 Q C 1.068 176.893 176.000 -0.292 0.000 1.013 805 Q CA -0.349 55.317 55.803 -0.228 0.000 0.895 805 Q CB 0.636 29.258 28.738 -0.193 0.000 1.271 805 Q HN 0.608 nan 8.270 nan 0.000 0.460 806 N N 1.179 119.802 118.700 -0.128 0.000 2.036 806 N HA -0.232 4.507 4.740 -0.001 0.000 0.195 806 N C 1.608 177.072 175.510 -0.076 0.000 1.037 806 N CA 2.080 55.088 53.050 -0.070 0.000 0.855 806 N CB -0.377 38.134 38.487 0.039 0.000 1.033 806 N HN 0.641 nan 8.380 nan 0.000 0.423 807 H N -0.277 118.782 119.070 -0.018 0.000 2.518 807 H HA 0.083 4.639 4.556 -0.000 0.000 0.289 807 H C 1.213 176.544 175.328 0.005 0.000 1.051 807 H CA 1.140 57.186 56.048 -0.003 0.000 1.280 807 H CB -0.303 29.459 29.762 -0.000 0.000 1.380 807 H HN 0.350 nan 8.280 nan 0.000 0.566 808 E N 0.020 119.952 120.200 -0.446 0.000 2.442 808 E HA 0.005 4.355 4.350 -0.001 0.000 0.195 808 E C 1.497 178.027 176.600 -0.117 0.000 1.030 808 E CA -0.030 56.211 56.400 -0.265 0.000 0.869 808 E CB 0.137 29.608 29.700 -0.381 0.000 0.857 808 E HN 0.401 nan 8.360 nan 0.000 0.505 809 M N -0.056 119.463 119.600 -0.136 0.000 2.108 809 M HA -0.208 4.272 4.480 -0.001 0.000 0.261 809 M C 2.104 178.404 176.300 0.001 0.000 1.066 809 M CA 1.634 56.850 55.300 -0.141 0.000 1.107 809 M CB -0.786 31.703 32.600 -0.186 0.000 1.356 809 M HN 0.260 nan 8.290 nan 0.000 0.406 810 Y N 0.651 120.912 120.300 -0.065 0.000 2.181 810 Y HA -0.272 4.277 4.550 -0.000 0.000 0.288 810 Y C 1.842 177.747 175.900 0.007 0.000 1.146 810 Y CA 1.882 59.954 58.100 -0.046 0.000 1.164 810 Y CB -0.074 38.361 38.460 -0.041 0.000 0.982 810 Y HN 0.235 nan 8.280 nan 0.000 0.515 811 D N -1.155 119.215 120.400 -0.049 0.000 2.224 811 D HA -0.165 4.475 4.640 -0.001 0.000 0.205 811 D C 1.632 178.010 176.300 0.131 0.000 0.965 811 D CA 0.995 54.976 54.000 -0.032 0.000 0.852 811 D CB -0.299 40.559 40.800 0.097 0.000 0.947 811 D HN 0.482 nan 8.370 nan 0.000 0.494 812 Y N 0.792 121.065 120.300 -0.044 0.000 2.200 812 Y HA -0.099 4.450 4.550 -0.000 0.000 0.290 812 Y C 1.719 177.639 175.900 0.032 0.000 1.137 812 Y CA 1.363 59.448 58.100 -0.026 0.000 1.163 812 Y CB -0.183 38.177 38.460 -0.167 0.000 0.988 812 Y HN -0.047 nan 8.280 nan 0.000 0.518 813 L N -1.000 120.195 121.223 -0.048 0.000 2.072 813 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 813 L C 2.372 179.154 176.870 -0.147 0.000 1.079 813 L CA 0.855 55.638 54.840 -0.096 0.000 0.752 813 L CB -0.715 41.334 42.059 -0.016 0.000 0.906 813 L HN 0.245 nan 8.230 nan 0.000 0.436 814 L N -0.259 120.807 121.223 -0.261 0.000 2.081 814 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 814 L C 1.868 178.531 176.870 -0.344 0.000 1.080 814 L CA 1.858 56.470 54.840 -0.380 0.000 0.754 814 L CB -0.518 41.180 42.059 -0.602 0.000 0.893 814 L HN 0.292 nan 8.230 nan 0.000 0.433 815 H N -0.714 118.243 119.070 -0.187 0.000 2.592 815 H HA 0.338 4.893 4.556 -0.001 0.000 0.291 815 H C 1.452 176.593 175.328 -0.311 0.000 1.052 815 H CA 0.506 56.444 56.048 -0.183 0.000 1.175 815 H CB -0.366 29.338 29.762 -0.095 0.000 1.378 815 H HN 0.376 nan 8.280 nan 0.000 0.576 816 G N 0.352 109.038 108.800 -0.190 0.000 2.148 816 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 816 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 816 G C -0.123 174.612 174.900 -0.275 0.000 0.981 816 G CA -0.204 44.776 45.100 -0.200 0.000 0.670 816 G HN 0.479 nan 8.290 nan 0.000 0.528 817 H N 0.298 119.209 119.070 -0.266 0.000 2.582 817 H HA 0.571 5.126 4.556 -0.001 0.000 0.345 817 H C 0.859 176.027 175.328 -0.266 0.000 1.104 817 H CA 0.123 55.937 56.048 -0.390 0.000 1.390 817 H CB 0.994 30.137 29.762 -1.031 0.000 1.461 817 H HN 0.187 nan 8.280 nan 0.000 0.551 818 R N 1.270 121.812 120.500 0.069 0.000 2.950 818 R HA 0.383 4.723 4.340 -0.001 0.000 0.253 818 R C -0.138 176.176 176.300 0.024 0.000 1.168 818 R CA -1.213 54.895 56.100 0.012 0.000 1.014 818 R CB 1.203 31.515 30.300 0.020 0.000 1.228 818 R HN 0.456 nan 8.270 nan 0.000 0.487 819 L N 2.051 122.979 121.223 -0.493 0.000 2.490 819 L HA 0.078 4.418 4.340 -0.001 0.000 0.274 819 L C 0.711 177.586 176.870 0.010 0.000 1.201 819 L CA 0.585 55.019 54.840 -0.676 0.000 0.869 819 L CB 0.117 41.256 42.059 -1.534 0.000 1.123 819 L HN 0.207 nan 8.230 nan 0.000 0.484 820 K N 2.419 122.880 120.400 0.102 0.000 2.126 820 K HA 0.181 4.501 4.320 -0.001 0.000 0.257 820 K C -0.248 176.512 176.600 0.267 0.000 1.007 820 K CA -0.614 55.805 56.287 0.220 0.000 0.928 820 K CB 0.632 33.220 32.500 0.147 0.000 1.013 820 K HN 0.469 nan 8.250 nan 0.000 0.473 821 Q N 2.410 122.077 119.800 -0.221 0.000 2.289 821 Q HA 0.099 4.439 4.340 -0.001 0.000 0.273 821 Q C -2.183 173.736 176.000 -0.134 0.000 1.029 821 Q CA -1.528 53.947 55.803 -0.548 0.000 0.896 821 Q CB 0.455 28.499 28.738 -1.156 0.000 1.182 821 Q HN 0.210 nan 8.270 nan 0.000 0.385 822 P HA -0.076 nan 4.420 nan 0.000 0.270 822 P C -0.045 177.193 177.300 -0.104 0.000 1.227 822 P CA -0.114 62.912 63.100 -0.124 0.000 0.788 822 P CB 0.684 32.254 31.700 -0.217 0.000 0.926 823 E N 0.802 120.948 120.200 -0.090 0.000 2.005 823 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 823 E C 0.477 177.045 176.600 -0.054 0.000 1.010 823 E CA 1.860 58.222 56.400 -0.063 0.000 0.825 823 E CB -0.524 29.146 29.700 -0.050 0.000 0.769 823 E HN 0.309 nan 8.360 nan 0.000 0.456 824 D N -0.592 119.780 120.400 -0.046 0.000 2.738 824 D HA 0.165 4.805 4.640 -0.001 0.000 0.246 824 D C -1.191 175.094 176.300 -0.025 0.000 1.270 824 D CA -0.202 53.780 54.000 -0.030 0.000 0.833 824 D CB -0.336 40.454 40.800 -0.017 0.000 1.040 824 D HN 0.100 nan 8.370 nan 0.000 0.487 825 C N 0.913 120.193 119.300 -0.033 0.000 2.435 825 C HA 0.327 4.787 4.460 -0.001 0.000 0.375 825 C C 0.725 175.720 174.990 0.008 0.000 1.281 825 C CA -0.916 58.096 59.018 -0.008 0.000 1.963 825 C CB -0.338 27.404 27.740 0.005 0.000 2.490 825 C HN 0.301 nan 8.230 nan 0.000 0.557 826 L N 4.686 125.922 121.223 0.022 0.000 2.578 826 L HA 0.004 4.344 4.340 -0.001 0.000 0.279 826 L C 1.231 178.137 176.870 0.061 0.000 1.227 826 L CA 0.117 54.975 54.840 0.030 0.000 0.900 826 L CB 0.212 42.286 42.059 0.026 0.000 1.144 826 L HN 0.678 nan 8.230 nan 0.000 0.496 827 D N 1.601 122.033 120.400 0.054 0.000 2.149 827 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 827 D C 1.787 178.143 176.300 0.094 0.000 1.001 827 D CA 1.511 55.565 54.000 0.089 0.000 0.849 827 D CB 0.134 40.964 40.800 0.050 0.000 0.939 827 D HN 0.585 nan 8.370 nan 0.000 0.449 828 E N 0.120 120.350 120.200 0.051 0.000 2.049 828 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 828 E C 1.956 178.576 176.600 0.032 0.000 1.007 828 E CA 0.426 56.844 56.400 0.029 0.000 0.809 828 E CB -0.515 29.197 29.700 0.020 0.000 0.749 828 E HN 0.215 nan 8.360 nan 0.000 0.450 829 L N -0.315 120.939 121.223 0.052 0.000 2.042 829 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 829 L C 2.203 179.119 176.870 0.078 0.000 1.076 829 L CA 1.718 56.590 54.840 0.053 0.000 0.749 829 L CB -0.613 41.482 42.059 0.060 0.000 0.893 829 L HN 0.206 nan 8.230 nan 0.000 0.432 830 Y N 0.586 120.887 120.300 0.001 0.000 2.200 830 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 830 Y C 2.395 178.293 175.900 -0.003 0.000 1.137 830 Y CA 1.984 60.099 58.100 0.026 0.000 1.163 830 Y CB -0.209 38.280 38.460 0.048 0.000 0.988 830 Y HN 0.383 nan 8.280 nan 0.000 0.518 831 E N 0.075 120.223 120.200 -0.087 0.000 2.085 831 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 831 E C 2.222 178.704 176.600 -0.197 0.000 0.994 831 E CA 1.899 58.200 56.400 -0.165 0.000 0.801 831 E CB -0.310 29.345 29.700 -0.075 0.000 0.743 831 E HN 0.519 nan 8.360 nan 0.000 0.453 832 I N 1.223 121.701 120.570 -0.152 0.000 2.179 832 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 832 I C 2.687 178.617 176.117 -0.312 0.000 1.088 832 I CA 1.253 62.457 61.300 -0.161 0.000 1.357 832 I CB -0.410 37.546 38.000 -0.074 0.000 1.051 832 I HN 0.237 nan 8.210 nan 0.000 0.409 833 M N -0.903 118.458 119.600 -0.397 0.000 2.175 833 M HA -0.217 4.262 4.480 -0.001 0.000 0.264 833 M C 2.509 177.998 176.300 -1.352 0.000 1.063 833 M CA 1.906 56.773 55.300 -0.722 0.000 1.119 833 M CB -1.182 31.146 32.600 -0.453 0.000 1.377 833 M HN 0.097 nan 8.290 nan 0.000 0.415 834 Y N 2.709 122.317 120.300 -1.155 0.000 2.181 834 Y HA -0.256 4.293 4.550 -0.000 0.000 0.288 834 Y C 2.924 178.395 175.900 -0.715 0.000 1.146 834 Y CA 2.320 59.837 58.100 -0.973 0.000 1.164 834 Y CB -0.257 37.788 38.460 -0.691 0.000 0.982 834 Y HN 0.537 nan 8.280 nan 0.000 0.515 835 S N -1.548 113.915 115.700 -0.396 0.000 2.419 835 S HA -0.257 4.212 4.470 -0.001 0.000 0.235 835 S C 1.982 176.323 174.600 -0.432 0.000 1.019 835 S CA 1.332 59.355 58.200 -0.295 0.000 0.982 835 S CB -1.513 61.570 63.200 -0.195 0.000 0.789 835 S HN 0.552 nan 8.310 nan 0.000 0.490 836 C N 0.447 119.325 119.300 -0.704 0.000 2.419 836 C HA 0.072 4.531 4.460 -0.001 0.000 0.283 836 C C 1.416 175.971 174.990 -0.726 0.000 1.373 836 C CA -0.181 58.413 59.018 -0.707 0.000 1.781 836 C CB -1.485 25.740 27.740 -0.859 0.000 1.886 836 C HN 0.785 nan 8.230 nan 0.000 0.520 837 W N 0.907 121.791 121.300 -0.694 0.000 2.862 837 W HA 0.376 5.036 4.660 -0.000 0.000 0.426 837 W C 0.492 176.684 176.519 -0.545 0.000 0.950 837 W CA -0.995 55.699 57.345 -1.084 0.000 2.150 837 W CB -1.009 27.471 29.460 -1.633 0.000 1.161 837 W HN 0.289 nan 8.180 nan 0.000 0.696 838 R N 0.386 120.788 120.500 -0.162 0.000 2.643 838 R HA 0.112 4.452 4.340 -0.001 0.000 0.270 838 R C 1.520 177.882 176.300 0.103 0.000 1.061 838 R CA 0.583 56.654 56.100 -0.048 0.000 1.107 838 R CB 0.948 31.223 30.300 -0.041 0.000 0.999 838 R HN -0.127 nan 8.270 nan 0.000 0.460 839 T N 0.357 114.965 114.554 0.091 0.000 2.708 839 T HA -0.165 4.184 4.350 -0.001 0.000 0.266 839 T C 0.482 175.239 174.700 0.096 0.000 1.037 839 T CA 1.249 63.422 62.100 0.122 0.000 1.146 839 T CB -0.156 68.745 68.868 0.054 0.000 0.865 839 T HN 0.556 nan 8.240 nan 0.000 0.435 840 D N 2.057 122.489 120.400 0.055 0.000 2.317 840 D HA 0.137 4.777 4.640 -0.001 0.000 0.252 840 D C -1.391 174.932 176.300 0.038 0.000 1.174 840 D CA -2.513 51.508 54.000 0.034 0.000 0.866 840 D CB 1.336 42.145 40.800 0.015 0.000 1.127 840 D HN -0.007 nan 8.370 nan 0.000 0.467 841 P HA -0.188 nan 4.420 nan 0.000 0.216 841 P C 1.644 178.945 177.300 0.001 0.000 1.150 841 P CA 1.069 64.182 63.100 0.022 0.000 0.843 841 P CB 0.225 31.920 31.700 -0.008 0.000 0.787 842 L N -0.279 120.942 121.223 -0.003 0.000 2.131 842 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 842 L C 2.226 179.087 176.870 -0.014 0.000 1.092 842 L CA 1.472 56.306 54.840 -0.010 0.000 0.759 842 L CB -1.028 41.027 42.059 -0.006 0.000 0.903 842 L HN -0.060 nan 8.230 nan 0.000 0.435 843 D N 0.043 120.437 120.400 -0.010 0.000 2.183 843 D HA -0.053 4.587 4.640 -0.001 0.000 0.203 843 D C 1.005 177.283 176.300 -0.036 0.000 0.969 843 D CA 0.560 54.549 54.000 -0.017 0.000 0.842 843 D CB -0.002 40.794 40.800 -0.008 0.000 0.957 843 D HN 0.258 nan 8.370 nan 0.000 0.484 844 R N 1.788 122.263 120.500 -0.042 0.000 2.640 844 R HA 0.082 4.422 4.340 -0.001 0.000 0.270 844 R C -2.045 174.197 176.300 -0.095 0.000 1.024 844 R CA -0.851 55.200 56.100 -0.081 0.000 1.085 844 R CB 0.135 30.394 30.300 -0.069 0.000 0.963 844 R HN 0.101 nan 8.270 nan 0.000 0.426 845 P HA -0.017 nan 4.420 nan 0.000 0.273 845 P C -0.375 176.828 177.300 -0.162 0.000 1.250 845 P CA -0.259 62.772 63.100 -0.115 0.000 0.793 845 P CB 0.498 32.133 31.700 -0.109 0.000 1.011 846 T N -2.645 111.834 114.554 -0.125 0.000 2.902 846 T HA 0.281 4.631 4.350 -0.001 0.000 0.280 846 T C 1.102 175.708 174.700 -0.157 0.000 0.992 846 T CA -0.326 61.690 62.100 -0.140 0.000 1.015 846 T CB 0.026 68.873 68.868 -0.034 0.000 1.044 846 T HN 0.080 nan 8.240 nan 0.000 0.520 847 F N 1.084 120.999 119.950 -0.057 0.000 2.161 847 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 847 F C 3.068 178.816 175.800 -0.087 0.000 1.089 847 F CA 1.882 59.813 58.000 -0.115 0.000 1.282 847 F CB -0.774 38.136 39.000 -0.150 0.000 1.010 847 F HN 0.752 nan 8.300 nan 0.000 0.485 848 S N -0.895 114.880 115.700 0.125 0.000 2.406 848 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 848 S C 2.068 176.694 174.600 0.043 0.000 1.020 848 S CA 1.083 59.326 58.200 0.072 0.000 0.965 848 S CB -1.037 62.198 63.200 0.058 0.000 0.798 848 S HN 0.153 nan 8.310 nan 0.000 0.488 849 V N 1.838 121.764 119.914 0.020 0.000 2.427 849 V HA -0.054 4.065 4.120 -0.001 0.000 0.248 849 V C 2.469 178.570 176.094 0.011 0.000 1.051 849 V CA 1.502 63.805 62.300 0.005 0.000 1.048 849 V CB -0.699 31.113 31.823 -0.019 0.000 0.666 849 V HN 0.450 nan 8.190 nan 0.000 0.456 850 L N -0.573 120.657 121.223 0.012 0.000 2.044 850 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 850 L C 2.806 179.725 176.870 0.083 0.000 1.075 850 L CA 1.449 56.317 54.840 0.047 0.000 0.747 850 L CB -0.624 41.469 42.059 0.057 0.000 0.903 850 L HN 0.226 nan 8.230 nan 0.000 0.435 851 R N 0.516 121.061 120.500 0.074 0.000 2.083 851 R HA -0.220 4.120 4.340 -0.001 0.000 0.237 851 R C 2.245 178.585 176.300 0.067 0.000 1.137 851 R CA 1.787 57.932 56.100 0.074 0.000 0.951 851 R CB -0.644 29.689 30.300 0.056 0.000 0.851 851 R HN 0.238 nan 8.270 nan 0.000 0.434 852 L N 1.697 122.950 121.223 0.051 0.000 2.141 852 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 852 L C 2.192 179.085 176.870 0.039 0.000 1.094 852 L CA 1.676 56.541 54.840 0.041 0.000 0.763 852 L CB -0.496 41.582 42.059 0.032 0.000 0.908 852 L HN 0.207 nan 8.230 nan 0.000 0.437 853 Q N -0.810 119.014 119.800 0.040 0.000 2.084 853 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 853 Q C 2.249 178.275 176.000 0.044 0.000 0.978 853 Q CA 1.867 57.690 55.803 0.033 0.000 0.844 853 Q CB -0.263 28.489 28.738 0.024 0.000 0.898 853 Q HN 0.510 nan 8.270 nan 0.000 0.426 854 L N 0.576 121.840 121.223 0.068 0.000 2.046 854 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 854 L C 2.217 179.123 176.870 0.059 0.000 1.077 854 L CA 1.216 56.103 54.840 0.078 0.000 0.747 854 L CB -0.374 41.762 42.059 0.128 0.000 0.896 854 L HN 0.227 nan 8.230 nan 0.000 0.432 855 E N 0.103 120.336 120.200 0.056 0.000 2.077 855 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 855 E C 2.083 178.702 176.600 0.031 0.000 0.989 855 E CA 1.163 57.589 56.400 0.043 0.000 0.800 855 E CB -0.003 29.722 29.700 0.042 0.000 0.746 855 E HN 0.165 nan 8.360 nan 0.000 0.452 856 K N 1.089 121.506 120.400 0.028 0.000 2.155 856 K HA -0.113 4.207 4.320 -0.001 0.000 0.203 856 K C 1.884 178.495 176.600 0.018 0.000 1.052 856 K CA 0.549 56.848 56.287 0.021 0.000 0.948 856 K CB -0.242 32.269 32.500 0.018 0.000 0.728 856 K HN 0.029 nan 8.250 nan 0.000 0.448 857 L N 0.263 121.500 121.223 0.022 0.000 2.093 857 L HA 0.005 4.345 4.340 -0.001 0.000 0.208 857 L C 1.960 178.840 176.870 0.016 0.000 1.085 857 L CA 1.250 56.102 54.840 0.019 0.000 0.755 857 L CB -0.603 41.471 42.059 0.024 0.000 0.904 857 L HN 0.273 nan 8.230 nan 0.000 0.435 858 L N -0.354 120.880 121.223 0.018 0.000 2.046 858 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 858 L C 2.407 179.281 176.870 0.007 0.000 1.077 858 L CA 1.739 56.586 54.840 0.011 0.000 0.747 858 L CB -0.693 41.374 42.059 0.014 0.000 0.896 858 L HN 0.367 nan 8.230 nan 0.000 0.432 859 E N -0.673 119.533 120.200 0.010 0.000 2.097 859 E HA -0.255 4.095 4.350 -0.001 0.000 0.196 859 E C 2.192 178.795 176.600 0.005 0.000 1.000 859 E CA 1.678 58.082 56.400 0.007 0.000 0.804 859 E CB -0.254 29.452 29.700 0.009 0.000 0.740 859 E HN 0.729 nan 8.360 nan 0.000 0.454 860 S N 0.676 116.380 115.700 0.007 0.000 2.419 860 S HA -0.096 4.374 4.470 -0.001 0.000 0.233 860 S C 1.172 175.774 174.600 0.003 0.000 1.016 860 S CA 0.283 58.486 58.200 0.005 0.000 0.974 860 S CB -0.470 62.734 63.200 0.007 0.000 0.786 860 S HN 0.056 nan 8.310 nan 0.000 0.492 861 L N 2.105 123.329 121.223 0.002 0.000 2.439 861 L HA 0.383 4.723 4.340 -0.001 0.000 0.269 861 L C -2.141 174.728 176.870 -0.001 0.000 1.179 861 L CA -2.277 52.563 54.840 0.000 0.000 0.828 861 L CB -0.241 41.817 42.059 -0.002 0.000 1.106 861 L HN 0.059 nan 8.230 nan 0.000 0.467 862 P HA 0.046 nan 4.420 nan 0.000 0.271 862 P C -0.790 176.507 177.300 -0.004 0.000 1.244 862 P CA -0.312 62.787 63.100 -0.002 0.000 0.793 862 P CB 0.500 32.199 31.700 -0.002 0.000 0.984 863 D N 0.000 120.398 120.400 -0.004 0.000 6.856 863 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 863 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 863 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 863 D HN 0.000 nan 8.370 nan 0.000 0.683