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 2vwz_1_A DATA FIRST_RESID 608 DATA SEQUENCE KEIDVSYVKI EEVIGAGEFG EVCRGRLKAP GKKESCVAIK TLKGGYTERQ DATA SEQUENCE RREFLSEASI MGQFEHPNII RLEGVVTNSM PVMILTEFME NGALDSFLRL DATA SEQUENCE NDGQFTVIQL VGMLRGIASG MRYLAEMSYV HRDLAARNIL VNSNLVCKVS DATA SEQUENCE DFGLSRFLEE NSSDXXXXXX XGGKIPIRWT APEAIAFRKF TSASDAWSYG DATA SEQUENCE IVMWEVMSFG ERPYWDMSNQ DVINAIEQDY RLPPPPDCPT SLHQLMLDCW DATA SEQUENCE QKDRNARPRF PQVVSALDKM IRNPASLKIV A 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 608 K HA 0.000 nan 4.320 nan 0.000 0.191 608 K C 0.000 176.591 176.600 -0.015 0.000 0.988 608 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 608 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 609 E N 4.429 124.619 120.200 -0.016 0.000 2.223 609 E HA 0.242 4.706 4.350 0.190 0.000 0.282 609 E C -0.862 175.724 176.600 -0.023 0.000 1.046 609 E CA -0.143 56.242 56.400 -0.024 0.000 0.857 609 E CB 0.558 30.240 29.700 -0.030 0.000 1.055 609 E HN 0.404 nan 8.360 nan 0.000 0.409 610 I N 4.160 124.711 120.570 -0.031 0.000 2.321 610 I HA 0.126 4.410 4.170 0.190 0.000 0.291 610 I C 0.221 176.239 176.117 -0.166 0.000 0.998 610 I CA -0.841 60.434 61.300 -0.042 0.000 1.227 610 I CB 1.217 39.230 38.000 0.021 0.000 1.368 610 I HN 0.525 nan 8.210 nan 0.000 0.466 611 D N 5.480 125.639 120.400 -0.400 0.000 2.520 611 D HA -0.075 4.679 4.640 0.190 0.000 0.243 611 D C 1.020 177.058 176.300 -0.436 0.000 1.160 611 D CA 0.441 54.090 54.000 -0.585 0.000 0.877 611 D CB 1.550 41.613 40.800 -1.228 0.000 1.150 611 D HN 0.355 nan 8.370 nan 0.000 0.494 612 V N 4.038 123.816 119.914 -0.226 0.000 2.720 612 V HA -0.243 3.991 4.120 0.190 0.000 0.256 612 V C 2.247 178.299 176.094 -0.071 0.000 1.082 612 V CA 2.520 64.755 62.300 -0.109 0.000 1.101 612 V CB -0.378 31.407 31.823 -0.064 0.000 0.693 612 V HN 0.714 nan 8.190 nan 0.000 0.479 613 S N -1.133 114.501 115.700 -0.110 0.000 2.507 613 S HA -0.129 4.455 4.470 0.190 0.000 0.235 613 S C 1.647 176.370 174.600 0.205 0.000 0.988 613 S CA 0.947 59.160 58.200 0.023 0.000 0.944 613 S CB -0.494 62.725 63.200 0.033 0.000 0.762 613 S HN 0.679 nan 8.310 nan 0.000 0.526 614 Y N 1.287 121.584 120.300 -0.004 0.000 2.511 614 Y HA 0.451 5.115 4.550 0.190 0.000 0.279 614 Y C 0.657 176.552 175.900 -0.007 0.000 1.157 614 Y CA -1.359 56.737 58.100 -0.006 0.000 1.300 614 Y CB -0.479 37.978 38.460 -0.006 0.000 1.052 614 Y HN 0.138 nan 8.280 nan 0.000 0.529 615 V N 0.460 120.456 119.914 0.136 0.000 2.459 615 V HA 0.396 4.631 4.120 0.190 0.000 0.295 615 V C -0.264 175.855 176.094 0.041 0.000 1.029 615 V CA -1.180 61.162 62.300 0.070 0.000 0.874 615 V CB 1.807 33.657 31.823 0.045 0.000 0.985 615 V HN -0.110 nan 8.190 nan 0.000 0.438 616 K N 6.083 126.497 120.400 0.022 0.000 2.413 616 K HA 0.634 5.069 4.320 0.190 0.000 0.257 616 K C -0.935 175.659 176.600 -0.009 0.000 0.946 616 K CA -0.452 55.839 56.287 0.006 0.000 0.823 616 K CB 1.268 33.768 32.500 0.000 0.000 1.109 616 K HN 0.652 nan 8.250 nan 0.000 0.427 617 I N 4.382 124.948 120.570 -0.007 0.000 2.371 617 I HA 0.269 4.553 4.170 0.190 0.000 0.290 617 I C 1.379 177.482 176.117 -0.022 0.000 1.028 617 I CA 0.046 61.337 61.300 -0.014 0.000 1.345 617 I CB 1.430 39.431 38.000 0.001 0.000 1.407 617 I HN 0.856 nan 8.210 nan 0.000 0.501 618 E N 3.841 124.016 120.200 -0.042 0.000 2.256 618 E HA 0.145 4.610 4.350 0.190 0.000 0.198 618 E C 0.161 176.743 176.600 -0.031 0.000 0.908 618 E CA 0.244 56.617 56.400 -0.044 0.000 0.915 618 E CB 0.920 30.574 29.700 -0.077 0.000 0.890 618 E HN 0.613 nan 8.360 nan 0.000 0.484 619 E N 0.243 120.424 120.200 -0.031 0.000 2.380 619 E HA 0.210 4.675 4.350 0.190 0.000 0.281 619 E C -1.592 175.013 176.600 0.009 0.000 0.999 619 E CA -0.411 55.985 56.400 -0.007 0.000 0.800 619 E CB 2.177 31.874 29.700 -0.005 0.000 1.228 619 E HN -0.172 nan 8.360 nan 0.000 0.436 620 V N 5.476 125.405 119.914 0.026 0.000 2.488 620 V HA 0.179 4.413 4.120 0.190 0.000 0.277 620 V C 1.076 177.204 176.094 0.057 0.000 1.046 620 V CA 0.191 62.516 62.300 0.042 0.000 0.986 620 V CB 0.757 32.604 31.823 0.041 0.000 0.989 620 V HN 0.651 nan 8.190 nan 0.000 0.475 621 I N 1.434 122.051 120.570 0.078 0.000 4.227 621 I HA 0.734 5.019 4.170 0.190 0.000 0.334 621 I C 0.672 176.846 176.117 0.096 0.000 1.341 621 I CA 0.135 61.496 61.300 0.101 0.000 1.123 621 I CB 0.757 38.849 38.000 0.154 0.000 1.097 621 I HN 0.645 nan 8.210 nan 0.000 0.399 622 G N 1.120 109.971 108.800 0.085 0.000 2.495 622 G HA2 0.713 4.787 3.960 0.190 0.000 0.294 622 G HA3 0.713 4.787 3.960 0.190 0.000 0.294 622 G C -2.136 172.807 174.900 0.072 0.000 1.397 622 G CA -0.190 44.957 45.100 0.078 0.000 0.790 622 G HN 0.339 nan 8.290 nan 0.000 0.486 623 A N -0.983 121.876 122.820 0.065 0.000 2.374 623 A HA 0.945 5.379 4.320 0.190 0.000 0.305 623 A C 0.272 177.893 177.584 0.063 0.000 1.053 623 A CA 0.228 52.302 52.037 0.062 0.000 0.726 623 A CB 1.601 20.629 19.000 0.046 0.000 1.229 623 A HN 1.942 nan 8.150 nan 0.000 0.431 624 G N -0.393 108.456 108.800 0.082 0.000 2.820 624 G HA2 0.472 4.547 3.960 0.190 0.000 0.291 624 G HA3 0.472 4.547 3.960 0.190 0.000 0.291 624 G C 0.539 175.459 174.900 0.033 0.000 1.323 624 G CA 0.233 45.383 45.100 0.083 0.000 1.055 624 G HN 0.852 nan 8.290 nan 0.000 0.520 625 E N -1.179 119.006 120.200 -0.025 0.000 2.130 625 E HA -0.144 4.321 4.350 0.190 0.000 0.196 625 E C 0.957 177.319 176.600 -0.397 0.000 0.998 625 E CA 1.484 57.721 56.400 -0.272 0.000 0.806 625 E CB -0.127 29.298 29.700 -0.458 0.000 0.738 625 E HN 0.391 nan 8.360 nan 0.000 0.459 626 F N -1.245 118.765 119.950 0.101 0.000 2.706 626 F HA 0.425 5.066 4.527 0.190 0.000 0.313 626 F C 0.781 176.570 175.800 -0.018 0.000 1.096 626 F CA 0.290 58.313 58.000 0.039 0.000 1.219 626 F CB 1.814 40.830 39.000 0.027 0.000 1.051 626 F HN 0.157 nan 8.300 nan 0.000 0.568 627 G N -0.291 108.608 108.800 0.165 0.000 2.367 627 G HA2 0.138 4.212 3.960 0.190 0.000 0.272 627 G HA3 0.138 4.212 3.960 0.190 0.000 0.272 627 G C -1.372 173.592 174.900 0.107 0.000 1.271 627 G CA -0.994 44.167 45.100 0.101 0.000 0.893 627 G HN -0.062 nan 8.290 nan 0.000 0.485 628 E N -0.965 119.289 120.200 0.091 0.000 2.349 628 E HA 0.524 4.988 4.350 0.190 0.000 0.262 628 E C -0.638 176.030 176.600 0.113 0.000 1.088 628 E CA -0.505 55.947 56.400 0.087 0.000 0.899 628 E CB 2.219 31.957 29.700 0.065 0.000 1.044 628 E HN 0.271 nan 8.360 nan 0.000 0.420 629 V N 2.119 122.095 119.914 0.104 0.000 2.495 629 V HA 0.294 4.528 4.120 0.190 0.000 0.298 629 V C -0.362 175.791 176.094 0.098 0.000 1.031 629 V CA -0.653 61.715 62.300 0.112 0.000 0.871 629 V CB 1.361 33.253 31.823 0.115 0.000 0.988 629 V HN 0.815 nan 8.190 nan 0.000 0.432 630 C N 4.099 123.453 119.300 0.090 0.000 2.707 630 C HA 0.660 5.235 4.460 0.190 0.000 0.313 630 C C 0.158 175.164 174.990 0.026 0.000 1.209 630 C CA -1.003 58.047 59.018 0.053 0.000 1.635 630 C CB 1.946 29.706 27.740 0.033 0.000 2.206 630 C HN 0.965 nan 8.230 nan 0.000 0.485 631 R N 0.663 121.128 120.500 -0.057 0.000 2.428 631 R HA 0.678 5.132 4.340 0.190 0.000 0.294 631 R C 0.069 176.242 176.300 -0.212 0.000 1.000 631 R CA 0.231 56.165 56.100 -0.277 0.000 0.960 631 R CB 1.092 31.110 30.300 -0.470 0.000 1.076 631 R HN 1.063 nan 8.270 nan 0.000 0.475 632 G N 2.059 110.713 108.800 -0.243 0.000 2.619 632 G HA2 0.416 4.491 3.960 0.190 0.000 0.305 632 G HA3 0.416 4.491 3.960 0.190 0.000 0.305 632 G C -1.561 173.262 174.900 -0.127 0.000 1.330 632 G CA -0.811 44.208 45.100 -0.135 0.000 0.789 632 G HN 0.498 nan 8.290 nan 0.000 0.487 633 R N -0.791 119.671 120.500 -0.064 0.000 2.628 633 R HA 0.574 5.029 4.340 0.190 0.000 0.288 633 R C -1.737 174.560 176.300 -0.006 0.000 0.980 633 R CA -0.746 55.329 56.100 -0.041 0.000 0.891 633 R CB 2.443 32.721 30.300 -0.037 0.000 1.188 633 R HN 0.404 nan 8.270 nan 0.000 0.450 634 L N 2.783 124.008 121.223 0.003 0.000 2.333 634 L HA 0.529 4.983 4.340 0.190 0.000 0.280 634 L C -1.329 175.542 176.870 0.001 0.000 1.004 634 L CA -0.483 54.374 54.840 0.028 0.000 0.820 634 L CB 1.353 43.432 42.059 0.035 0.000 1.247 634 L HN 0.443 nan 8.230 nan 0.000 0.416 635 K N 4.432 124.826 120.400 -0.010 0.000 2.613 635 K HA 0.876 5.310 4.320 0.190 0.000 0.248 635 K C -1.642 174.804 176.600 -0.256 0.000 0.959 635 K CA -0.048 56.185 56.287 -0.091 0.000 0.855 635 K CB 1.648 34.105 32.500 -0.071 0.000 1.143 635 K HN 0.739 nan 8.250 nan 0.000 0.437 636 A N 4.748 127.379 122.820 -0.315 0.000 2.355 636 A HA 0.737 5.172 4.320 0.190 0.000 0.324 636 A C -2.572 174.762 177.584 -0.415 0.000 1.117 636 A CA -2.052 49.621 52.037 -0.606 0.000 0.785 636 A CB 0.642 19.463 19.000 -0.299 0.000 1.254 636 A HN 0.625 nan 8.150 nan 0.000 0.453 637 P HA 0.223 nan 4.420 nan 0.000 0.260 637 P C 1.033 178.252 177.300 -0.134 0.000 1.185 637 P CA 2.298 65.264 63.100 -0.224 0.000 0.763 637 P CB 0.501 32.107 31.700 -0.157 0.000 0.776 638 G N 1.467 110.207 108.800 -0.099 0.000 2.195 638 G HA2 -0.214 3.860 3.960 0.190 0.000 0.246 638 G HA3 -0.214 3.860 3.960 0.190 0.000 0.246 638 G C 0.042 174.906 174.900 -0.060 0.000 0.984 638 G CA -0.093 44.968 45.100 -0.065 0.000 0.633 638 G HN 0.601 nan 8.290 nan 0.000 0.525 639 K N 0.222 120.575 120.400 -0.078 0.000 2.267 639 K HA 0.726 5.160 4.320 0.190 0.000 0.246 639 K C 0.203 176.765 176.600 -0.062 0.000 0.954 639 K CA -0.603 55.646 56.287 -0.062 0.000 0.824 639 K CB 2.040 34.502 32.500 -0.062 0.000 1.167 639 K HN 0.499 nan 8.250 nan 0.000 0.431 640 K N 1.002 121.375 120.400 -0.044 0.000 2.258 640 K HA 0.124 4.558 4.320 0.190 0.000 0.264 640 K C 0.464 177.041 176.600 -0.038 0.000 1.007 640 K CA -0.492 55.773 56.287 -0.037 0.000 0.941 640 K CB 0.605 33.090 32.500 -0.025 0.000 0.966 640 K HN 0.767 nan 8.250 nan 0.000 0.480 641 E N 0.756 120.935 120.200 -0.034 0.000 2.392 641 E HA 0.110 4.575 4.350 0.190 0.000 0.264 641 E C -0.334 176.255 176.600 -0.017 0.000 1.024 641 E CA -0.091 56.291 56.400 -0.029 0.000 0.903 641 E CB 0.541 30.225 29.700 -0.026 0.000 0.963 641 E HN 0.662 nan 8.360 nan 0.000 0.432 642 S N 2.904 118.596 115.700 -0.012 0.000 2.595 642 S HA 0.349 4.933 4.470 0.190 0.000 0.281 642 S C -0.632 173.967 174.600 -0.002 0.000 1.117 642 S CA -1.119 57.082 58.200 0.001 0.000 0.873 642 S CB 1.387 64.592 63.200 0.008 0.000 1.108 642 S HN 0.614 nan 8.310 nan 0.000 0.477 643 C N 2.869 122.176 119.300 0.012 0.000 2.527 643 C HA 0.797 5.371 4.460 0.190 0.000 0.396 643 C C 0.194 175.204 174.990 0.034 0.000 1.289 643 C CA 0.292 59.300 59.018 -0.016 0.000 2.047 643 C CB -0.833 26.921 27.740 0.022 0.000 2.568 643 C HN 0.961 nan 8.230 nan 0.000 0.573 644 V N 3.447 123.347 119.914 -0.022 0.000 3.078 644 V HA 0.941 5.175 4.120 0.190 0.000 0.311 644 V C -0.098 176.027 176.094 0.051 0.000 1.138 644 V CA -0.667 61.669 62.300 0.058 0.000 1.007 644 V CB 1.254 33.099 31.823 0.037 0.000 1.045 644 V HN 1.199 nan 8.190 nan 0.000 0.432 645 A N 3.093 126.027 122.820 0.190 0.000 2.304 645 A HA 0.923 5.357 4.320 0.190 0.000 0.301 645 A C -0.497 177.151 177.584 0.107 0.000 1.132 645 A CA -0.662 51.495 52.037 0.200 0.000 0.819 645 A CB 0.511 19.675 19.000 0.273 0.000 1.094 645 A HN 0.951 nan 8.150 nan 0.000 0.492 646 I N 1.674 122.299 120.570 0.092 0.000 2.478 646 I HA 0.281 4.565 4.170 0.190 0.000 0.287 646 I C -0.250 175.935 176.117 0.112 0.000 1.042 646 I CA -0.307 61.043 61.300 0.082 0.000 1.067 646 I CB 2.094 40.128 38.000 0.056 0.000 1.233 646 I HN 0.591 nan 8.210 nan 0.000 0.431 647 K N 4.404 124.890 120.400 0.143 0.000 2.183 647 K HA 0.547 4.981 4.320 0.190 0.000 0.274 647 K C -0.264 176.528 176.600 0.320 0.000 1.009 647 K CA -0.461 55.965 56.287 0.232 0.000 0.888 647 K CB 1.829 34.473 32.500 0.241 0.000 1.078 647 K HN 0.678 nan 8.250 nan 0.000 0.459 648 T N 0.253 114.942 114.554 0.226 0.000 2.888 648 T HA 0.550 5.015 4.350 0.190 0.000 0.284 648 T C -0.765 173.851 174.700 -0.139 0.000 1.017 648 T CA -0.992 61.157 62.100 0.081 0.000 1.022 648 T CB 1.221 70.111 68.868 0.037 0.000 1.013 648 T HN 0.335 nan 8.240 nan 0.000 0.465 649 L N 2.085 123.054 121.223 -0.424 0.000 2.372 649 L HA 0.584 5.038 4.340 0.190 0.000 0.273 649 L C -0.269 176.425 176.870 -0.293 0.000 0.989 649 L CA -0.401 54.054 54.840 -0.643 0.000 0.841 649 L CB 1.074 42.261 42.059 -1.453 0.000 1.225 649 L HN 0.743 nan 8.230 nan 0.000 0.414 650 K N 2.525 122.876 120.400 -0.080 0.000 2.520 650 K HA 0.662 5.096 4.320 0.190 0.000 0.256 650 K C 0.380 177.116 176.600 0.227 0.000 1.033 650 K CA -0.541 55.779 56.287 0.054 0.000 1.007 650 K CB 0.317 32.838 32.500 0.035 0.000 1.330 650 K HN 0.729 nan 8.250 nan 0.000 0.507 651 G N -1.118 107.766 108.800 0.141 0.000 2.690 651 G HA2 0.295 4.369 3.960 0.190 0.000 0.239 651 G HA3 0.295 4.369 3.960 0.190 0.000 0.239 651 G C 0.723 175.638 174.900 0.024 0.000 1.233 651 G CA 0.363 45.489 45.100 0.043 0.000 0.847 651 G HN 0.720 nan 8.290 nan 0.000 0.588 652 G N -1.203 107.507 108.800 -0.150 0.000 2.213 652 G HA2 -0.168 3.906 3.960 0.190 0.000 0.226 652 G HA3 -0.168 3.906 3.960 0.190 0.000 0.226 652 G C 0.328 175.191 174.900 -0.061 0.000 0.992 652 G CA 0.642 45.693 45.100 -0.082 0.000 0.632 652 G HN 1.631 nan 8.290 nan 0.000 0.511 653 Y N 1.976 122.266 120.300 -0.016 0.000 2.307 653 Y HA 0.691 5.356 4.550 0.192 0.000 0.324 653 Y C 0.876 176.768 175.900 -0.013 0.000 1.238 653 Y CA -0.600 57.496 58.100 -0.008 0.000 1.280 653 Y CB 0.320 38.746 38.460 -0.056 0.000 1.248 653 Y HN 0.382 nan 8.280 nan 0.000 0.508 654 T N -0.929 113.715 114.554 0.150 0.000 2.868 654 T HA 0.124 4.589 4.350 0.190 0.000 0.292 654 T C 0.763 175.573 174.700 0.184 0.000 1.028 654 T CA -0.581 61.575 62.100 0.093 0.000 1.059 654 T CB 1.097 70.014 68.868 0.082 0.000 0.991 654 T HN 0.803 nan 8.240 nan 0.000 0.531 655 E N 0.340 120.606 120.200 0.109 0.000 2.153 655 E HA -0.129 4.336 4.350 0.190 0.000 0.194 655 E C 2.437 179.083 176.600 0.076 0.000 0.988 655 E CA 0.580 57.049 56.400 0.115 0.000 0.811 655 E CB -0.147 29.591 29.700 0.062 0.000 0.746 655 E HN 0.562 nan 8.360 nan 0.000 0.466 656 R N 0.615 121.153 120.500 0.064 0.000 2.081 656 R HA -0.112 4.343 4.340 0.190 0.000 0.235 656 R C 2.252 178.573 176.300 0.036 0.000 1.131 656 R CA 1.772 57.901 56.100 0.048 0.000 0.960 656 R CB -0.515 29.819 30.300 0.055 0.000 0.856 656 R HN 0.404 nan 8.270 nan 0.000 0.436 657 Q N -0.689 119.148 119.800 0.060 0.000 2.119 657 Q HA -0.053 4.401 4.340 0.190 0.000 0.201 657 Q C 2.483 178.324 176.000 -0.265 0.000 0.972 657 Q CA 1.834 57.627 55.803 -0.017 0.000 0.847 657 Q CB -0.323 28.497 28.738 0.137 0.000 0.903 657 Q HN 0.375 nan 8.270 nan 0.000 0.433 658 R N 0.556 120.965 120.500 -0.151 0.000 2.091 658 R HA -0.210 4.244 4.340 0.190 0.000 0.238 658 R C 2.508 178.735 176.300 -0.121 0.000 1.136 658 R CA 1.829 57.780 56.100 -0.249 0.000 0.959 658 R CB -0.104 30.138 30.300 -0.097 0.000 0.856 658 R HN 0.154 nan 8.270 nan 0.000 0.437 659 R N 0.804 121.267 120.500 -0.063 0.000 2.090 659 R HA -0.101 4.353 4.340 0.190 0.000 0.228 659 R C 1.908 178.173 176.300 -0.058 0.000 1.110 659 R CA 1.659 57.733 56.100 -0.042 0.000 0.973 659 R CB -1.019 29.271 30.300 -0.016 0.000 0.869 659 R HN 0.378 nan 8.270 nan 0.000 0.440 660 E N -0.374 119.782 120.200 -0.075 0.000 2.047 660 E HA -0.087 4.378 4.350 0.190 0.000 0.191 660 E C 1.663 178.199 176.600 -0.107 0.000 0.987 660 E CA 1.350 57.720 56.400 -0.051 0.000 0.799 660 E CB -0.475 29.247 29.700 0.036 0.000 0.752 660 E HN 0.545 nan 8.360 nan 0.000 0.449 661 F N 0.699 120.347 119.950 -0.503 0.000 2.043 661 F HA -0.187 4.454 4.527 0.189 0.000 0.297 661 F C 1.857 177.523 175.800 -0.223 0.000 1.121 661 F CA 1.741 59.444 58.000 -0.496 0.000 1.199 661 F CB -0.347 38.233 39.000 -0.700 0.000 0.968 661 F HN 0.051 nan 8.300 nan 0.000 0.478 662 L N 0.086 121.237 121.223 -0.119 0.000 2.291 662 L HA -0.154 4.300 4.340 0.190 0.000 0.214 662 L C 2.608 179.382 176.870 -0.161 0.000 1.120 662 L CA 1.041 55.782 54.840 -0.165 0.000 0.799 662 L CB -0.858 41.173 42.059 -0.046 0.000 0.925 662 L HN 0.336 nan 8.230 nan 0.000 0.446 663 S N -0.559 115.070 115.700 -0.119 0.000 2.400 663 S HA -0.290 4.294 4.470 0.190 0.000 0.232 663 S C 1.791 176.332 174.600 -0.098 0.000 1.025 663 S CA 1.517 59.663 58.200 -0.090 0.000 0.993 663 S CB -0.335 62.836 63.200 -0.049 0.000 0.808 663 S HN 0.555 nan 8.310 nan 0.000 0.478 664 E N 1.660 121.787 120.200 -0.122 0.000 2.110 664 E HA -0.104 4.360 4.350 0.190 0.000 0.193 664 E C 2.144 178.671 176.600 -0.122 0.000 0.988 664 E CA 1.009 57.361 56.400 -0.080 0.000 0.804 664 E CB -0.499 29.137 29.700 -0.105 0.000 0.745 664 E HN 0.693 nan 8.360 nan 0.000 0.458 665 A N 0.388 123.095 122.820 -0.188 0.000 1.898 665 A HA -0.135 4.299 4.320 0.190 0.000 0.216 665 A C 2.360 179.836 177.584 -0.180 0.000 1.181 665 A CA 1.638 53.571 52.037 -0.174 0.000 0.620 665 A CB -0.545 18.351 19.000 -0.173 0.000 0.819 665 A HN 0.280 nan 8.150 nan 0.000 0.442 666 S N 0.046 115.646 115.700 -0.167 0.000 2.370 666 S HA -0.161 4.423 4.470 0.190 0.000 0.226 666 S C 1.807 176.244 174.600 -0.273 0.000 1.033 666 S CA 1.680 59.772 58.200 -0.180 0.000 1.011 666 S CB -0.523 62.595 63.200 -0.137 0.000 0.852 666 S HN 0.545 nan 8.310 nan 0.000 0.457 667 I N 1.252 121.649 120.570 -0.289 0.000 2.163 667 I HA -0.183 4.101 4.170 0.190 0.000 0.240 667 I C 2.488 178.129 176.117 -0.793 0.000 1.081 667 I CA 1.158 62.167 61.300 -0.485 0.000 1.353 667 I CB -0.381 37.466 38.000 -0.255 0.000 1.054 667 I HN 0.249 nan 8.210 nan 0.000 0.407 668 M N 0.447 119.723 119.600 -0.541 0.000 2.144 668 M HA -0.189 4.406 4.480 0.190 0.000 0.260 668 M C 2.274 178.316 176.300 -0.429 0.000 1.067 668 M CA 2.056 57.052 55.300 -0.506 0.000 1.095 668 M CB -0.943 31.521 32.600 -0.227 0.000 1.365 668 M HN 0.425 nan 8.290 nan 0.000 0.406 669 G N -0.546 108.038 108.800 -0.359 0.000 2.509 669 G HA2 -0.188 3.886 3.960 0.190 0.000 0.218 669 G HA3 -0.188 3.886 3.960 0.190 0.000 0.218 669 G C 1.316 176.031 174.900 -0.308 0.000 1.124 669 G CA 0.310 45.254 45.100 -0.260 0.000 0.776 669 G HN 0.527 nan 8.290 nan 0.000 0.547 670 Q N -0.846 118.622 119.800 -0.553 0.000 2.432 670 Q HA 0.191 4.645 4.340 0.190 0.000 0.205 670 Q C -0.173 175.613 176.000 -0.357 0.000 0.945 670 Q CA 0.126 55.599 55.803 -0.550 0.000 0.924 670 Q CB 0.180 28.427 28.738 -0.819 0.000 1.016 670 Q HN 0.556 nan 8.270 nan 0.000 0.503 671 F N -0.034 119.845 119.950 -0.118 0.000 2.538 671 F HA 0.438 5.075 4.527 0.184 0.000 0.325 671 F C 0.021 175.790 175.800 -0.051 0.000 1.066 671 F CA -1.187 56.808 58.000 -0.009 0.000 0.946 671 F CB 1.705 40.648 39.000 -0.094 0.000 1.199 671 F HN -0.198 nan 8.300 nan 0.000 0.473 672 E N 2.605 122.899 120.200 0.157 0.000 2.378 672 E HA 0.216 4.680 4.350 0.190 0.000 0.282 672 E C -1.885 174.580 176.600 -0.225 0.000 0.910 672 E CA -0.506 55.879 56.400 -0.025 0.000 0.816 672 E CB 1.161 30.869 29.700 0.014 0.000 1.359 672 E HN 0.746 nan 8.360 nan 0.000 0.397 673 H N 4.710 123.545 119.070 -0.390 0.000 3.140 673 H HA 0.184 4.856 4.556 0.194 0.000 0.336 673 H C -2.445 172.720 175.328 -0.272 0.000 1.142 673 H CA -1.340 54.411 56.048 -0.496 0.000 1.308 673 H CB 2.234 31.388 29.762 -1.013 0.000 1.970 673 H HN 0.341 nan 8.280 nan 0.000 0.521 674 P HA -0.023 nan 4.420 nan 0.000 0.225 674 P C -0.002 177.283 177.300 -0.026 0.000 1.148 674 P CA 0.920 63.906 63.100 -0.191 0.000 0.779 674 P CB 0.316 31.865 31.700 -0.252 0.000 0.780 675 N N -0.626 118.204 118.700 0.215 0.000 2.273 675 N HA 0.152 5.006 4.740 0.190 0.000 0.231 675 N C -0.350 175.211 175.510 0.085 0.000 1.134 675 N CA -0.071 53.073 53.050 0.157 0.000 0.856 675 N CB 0.394 38.979 38.487 0.162 0.000 1.068 675 N HN 0.034 nan 8.380 nan 0.000 0.510 676 I N 1.204 121.817 120.570 0.072 0.000 2.498 676 I HA 0.300 4.584 4.170 0.190 0.000 0.290 676 I C -0.143 176.018 176.117 0.074 0.000 1.032 676 I CA -0.933 60.408 61.300 0.068 0.000 1.073 676 I CB 1.439 39.419 38.000 -0.034 0.000 1.251 676 I HN -0.063 nan 8.210 nan 0.000 0.426 677 I N 5.077 125.733 120.570 0.144 0.000 2.752 677 I HA -0.019 4.265 4.170 0.190 0.000 0.289 677 I C 0.979 177.131 176.117 0.058 0.000 1.197 677 I CA 0.403 61.764 61.300 0.101 0.000 1.432 677 I CB -0.204 37.890 38.000 0.157 0.000 1.359 677 I HN 0.552 nan 8.210 nan 0.000 0.571 678 R N 5.940 126.455 120.500 0.024 0.000 2.297 678 R HA 0.335 4.790 4.340 0.190 0.000 0.308 678 R C -0.762 175.537 176.300 -0.001 0.000 1.029 678 R CA -0.802 55.298 56.100 -0.000 0.000 0.929 678 R CB 0.862 31.158 30.300 -0.007 0.000 1.046 678 R HN 0.448 nan 8.270 nan 0.000 0.461 679 L N 4.250 125.457 121.223 -0.026 0.000 2.319 679 L HA 0.150 4.604 4.340 0.190 0.000 0.280 679 L C 0.715 177.573 176.870 -0.021 0.000 1.099 679 L CA 0.518 55.338 54.840 -0.033 0.000 0.828 679 L CB 1.251 43.267 42.059 -0.072 0.000 1.150 679 L HN 0.755 nan 8.230 nan 0.000 0.442 680 E N 3.556 123.753 120.200 -0.006 0.000 2.140 680 E HA 0.299 4.763 4.350 0.190 0.000 0.191 680 E C 0.621 177.221 176.600 0.000 0.000 0.973 680 E CA 0.757 57.159 56.400 0.003 0.000 0.829 680 E CB 0.471 30.183 29.700 0.020 0.000 0.781 680 E HN 0.867 nan 8.360 nan 0.000 0.466 681 G N -0.024 108.772 108.800 -0.007 0.000 2.317 681 G HA2 0.325 4.400 3.960 0.190 0.000 0.293 681 G HA3 0.325 4.400 3.960 0.190 0.000 0.293 681 G C -1.379 173.512 174.900 -0.015 0.000 1.287 681 G CA -0.271 44.822 45.100 -0.010 0.000 0.850 681 G HN 0.150 nan 8.290 nan 0.000 0.515 682 V N -2.958 116.947 119.914 -0.014 0.000 3.078 682 V HA 0.906 5.140 4.120 0.190 0.000 0.311 682 V C -0.691 175.401 176.094 -0.003 0.000 1.138 682 V CA -1.130 61.164 62.300 -0.010 0.000 1.007 682 V CB 1.705 33.514 31.823 -0.024 0.000 1.045 682 V HN 1.113 nan 8.190 nan 0.000 0.432 683 V N 2.725 122.646 119.914 0.012 0.000 2.350 683 V HA 0.536 4.770 4.120 0.190 0.000 0.285 683 V C 0.994 177.093 176.094 0.008 0.000 1.014 683 V CA 0.603 62.902 62.300 -0.001 0.000 0.831 683 V CB 0.977 32.799 31.823 -0.001 0.000 1.000 683 V HN 1.225 nan 8.190 nan 0.000 0.433 684 T N -0.148 114.403 114.554 -0.005 0.000 2.954 684 T HA 0.068 4.532 4.350 0.190 0.000 0.252 684 T C 0.851 175.549 174.700 -0.004 0.000 0.983 684 T CA 0.178 62.277 62.100 -0.001 0.000 0.941 684 T CB -0.177 68.689 68.868 -0.003 0.000 1.141 684 T HN 0.476 nan 8.240 nan 0.000 0.500 685 N N 1.556 120.247 118.700 -0.014 0.000 2.362 685 N HA 0.334 5.188 4.740 0.190 0.000 0.204 685 N C -0.182 175.320 175.510 -0.013 0.000 1.166 685 N CA -0.228 52.814 53.050 -0.015 0.000 0.831 685 N CB 0.317 38.789 38.487 -0.025 0.000 1.008 685 N HN 0.296 nan 8.380 nan 0.000 0.472 686 S N 0.229 115.925 115.700 -0.008 0.000 2.615 686 S HA 0.554 5.138 4.470 0.190 0.000 0.269 686 S C -1.809 172.794 174.600 0.006 0.000 1.161 686 S CA -0.895 57.301 58.200 -0.005 0.000 0.817 686 S CB 0.998 64.187 63.200 -0.018 0.000 1.131 686 S HN 0.098 nan 8.310 nan 0.000 0.467 687 M N 3.764 123.370 119.600 0.010 0.000 2.336 687 M HA 0.758 5.353 4.480 0.190 0.000 0.342 687 M C -2.586 173.720 176.300 0.009 0.000 1.128 687 M CA -1.363 53.949 55.300 0.019 0.000 1.016 687 M CB 1.119 33.740 32.600 0.034 0.000 1.665 687 M HN 0.455 nan 8.290 nan 0.000 0.445 688 P HA 0.280 nan 4.420 nan 0.000 0.276 688 P C -1.053 176.234 177.300 -0.022 0.000 1.244 688 P CA -0.542 62.553 63.100 -0.007 0.000 0.801 688 P CB 0.682 32.372 31.700 -0.018 0.000 1.006 689 V N 2.295 122.163 119.914 -0.075 0.000 2.740 689 V HA 0.142 4.377 4.120 0.190 0.000 0.303 689 V C 0.775 176.891 176.094 0.037 0.000 1.054 689 V CA 0.542 62.810 62.300 -0.054 0.000 1.106 689 V CB -0.172 31.547 31.823 -0.172 0.000 0.957 689 V HN 0.519 nan 8.190 nan 0.000 0.486 690 M N 5.326 125.005 119.600 0.131 0.000 2.501 690 M HA 0.602 5.196 4.480 0.190 0.000 0.293 690 M C -1.278 175.116 176.300 0.157 0.000 1.192 690 M CA -0.401 55.008 55.300 0.182 0.000 0.886 690 M CB 2.717 35.371 32.600 0.090 0.000 1.710 690 M HN 0.347 nan 8.290 nan 0.000 0.457 691 I N 2.858 123.500 120.570 0.121 0.000 2.406 691 I HA 0.471 4.755 4.170 0.190 0.000 0.290 691 I C -1.378 174.750 176.117 0.019 0.000 0.999 691 I CA -0.832 60.459 61.300 -0.016 0.000 1.124 691 I CB 1.756 39.636 38.000 -0.199 0.000 1.289 691 I HN 0.414 nan 8.210 nan 0.000 0.441 692 L N 5.999 127.230 121.223 0.012 0.000 2.341 692 L HA 0.644 5.098 4.340 0.190 0.000 0.278 692 L C 0.301 177.186 176.870 0.024 0.000 1.005 692 L CA -0.097 54.761 54.840 0.030 0.000 0.818 692 L CB 1.942 44.022 42.059 0.033 0.000 1.259 692 L HN 0.707 nan 8.230 nan 0.000 0.418 693 T N -1.620 112.962 114.554 0.047 0.000 2.864 693 T HA 0.602 5.066 4.350 0.190 0.000 0.289 693 T C -0.347 174.399 174.700 0.076 0.000 1.082 693 T CA -1.019 61.111 62.100 0.049 0.000 1.009 693 T CB 1.362 70.262 68.868 0.053 0.000 1.234 693 T HN 0.616 nan 8.240 nan 0.000 0.526 694 E N 0.345 120.584 120.200 0.065 0.000 2.458 694 E HA 0.159 4.623 4.350 0.190 0.000 0.264 694 E C -1.165 175.524 176.600 0.147 0.000 1.097 694 E CA -0.689 55.762 56.400 0.085 0.000 0.973 694 E CB 0.216 29.942 29.700 0.042 0.000 0.963 694 E HN 0.494 nan 8.360 nan 0.000 0.451 695 F N 2.815 122.762 119.950 -0.005 0.000 2.415 695 F HA 0.300 4.942 4.527 0.191 0.000 0.348 695 F C -0.630 175.160 175.800 -0.018 0.000 1.119 695 F CA -1.260 56.737 58.000 -0.005 0.000 1.069 695 F CB 1.223 40.222 39.000 -0.001 0.000 1.124 695 F HN 0.357 nan 8.300 nan 0.000 0.472 696 M N 6.176 125.376 119.600 -0.668 0.000 2.055 696 M HA 0.150 4.745 4.480 0.190 0.000 0.346 696 M C 1.132 176.864 176.300 -0.947 0.000 1.074 696 M CA -0.082 54.861 55.300 -0.595 0.000 1.009 696 M CB 0.860 33.267 32.600 -0.321 0.000 1.423 696 M HN 0.792 nan 8.290 nan 0.000 0.410 697 E N 2.731 122.428 120.200 -0.838 0.000 2.118 697 E HA -0.197 4.267 4.350 0.190 0.000 0.195 697 E C 0.625 177.007 176.600 -0.364 0.000 0.992 697 E CA 1.309 57.319 56.400 -0.651 0.000 0.804 697 E CB 0.443 30.027 29.700 -0.194 0.000 0.741 697 E HN 0.587 nan 8.360 nan 0.000 0.458 698 N N -0.050 118.418 118.700 -0.387 0.000 2.336 698 N HA 0.069 4.923 4.740 0.190 0.000 0.189 698 N C 0.656 176.004 175.510 -0.270 0.000 1.113 698 N CA 0.782 53.605 53.050 -0.380 0.000 0.858 698 N CB 0.902 38.834 38.487 -0.925 0.000 0.970 698 N HN 0.293 nan 8.380 nan 0.000 0.471 699 G N 1.051 109.708 108.800 -0.239 0.000 2.569 699 G HA2 -0.257 3.817 3.960 0.190 0.000 0.259 699 G HA3 -0.257 3.817 3.960 0.190 0.000 0.259 699 G C -0.183 174.668 174.900 -0.081 0.000 1.263 699 G CA -0.193 44.840 45.100 -0.113 0.000 0.928 699 G HN 0.469 nan 8.290 nan 0.000 0.572 700 A N -0.797 122.024 122.820 0.001 0.000 2.477 700 A HA 0.560 4.994 4.320 0.190 0.000 0.246 700 A C 1.545 179.179 177.584 0.084 0.000 1.078 700 A CA 0.781 52.833 52.037 0.025 0.000 0.770 700 A CB 0.785 19.809 19.000 0.040 0.000 1.011 700 A HN 2.031 nan 8.150 nan 0.000 0.494 701 L N 2.056 123.318 121.223 0.066 0.000 2.083 701 L HA -0.139 4.315 4.340 0.190 0.000 0.209 701 L C 2.151 179.135 176.870 0.191 0.000 1.083 701 L CA 2.821 57.745 54.840 0.140 0.000 0.752 701 L CB -0.623 41.479 42.059 0.072 0.000 0.899 701 L HN 0.897 nan 8.230 nan 0.000 0.433 702 D N -1.166 119.317 120.400 0.138 0.000 2.097 702 D HA -0.201 4.553 4.640 0.190 0.000 0.195 702 D C 1.893 178.289 176.300 0.160 0.000 0.989 702 D CA 1.757 55.843 54.000 0.144 0.000 0.827 702 D CB -0.732 40.151 40.800 0.140 0.000 0.966 702 D HN 0.531 nan 8.370 nan 0.000 0.456 703 S N -0.055 115.740 115.700 0.158 0.000 2.383 703 S HA -0.124 4.460 4.470 0.190 0.000 0.227 703 S C 2.030 176.749 174.600 0.199 0.000 1.026 703 S CA 0.469 58.761 58.200 0.154 0.000 0.981 703 S CB -1.106 62.174 63.200 0.133 0.000 0.818 703 S HN 0.256 nan 8.310 nan 0.000 0.472 704 F N 2.633 122.639 119.950 0.093 0.000 2.126 704 F HA 0.069 4.708 4.527 0.188 0.000 0.299 704 F C 1.883 177.802 175.800 0.198 0.000 1.096 704 F CA 0.987 59.064 58.000 0.127 0.000 1.255 704 F CB -0.438 38.628 39.000 0.109 0.000 0.997 704 F HN 0.133 nan 8.300 nan 0.000 0.479 705 L N -0.397 120.935 121.223 0.181 0.000 2.109 705 L HA -0.149 4.306 4.340 0.190 0.000 0.207 705 L C 2.657 179.628 176.870 0.168 0.000 1.086 705 L CA 1.096 56.052 54.840 0.193 0.000 0.760 705 L CB -0.590 41.592 42.059 0.205 0.000 0.910 705 L HN 0.017 nan 8.230 nan 0.000 0.437 706 R N -0.226 120.344 120.500 0.118 0.000 2.081 706 R HA -0.188 4.266 4.340 0.190 0.000 0.235 706 R C 2.210 178.502 176.300 -0.014 0.000 1.131 706 R CA 1.224 57.366 56.100 0.070 0.000 0.960 706 R CB -0.503 29.845 30.300 0.079 0.000 0.856 706 R HN 0.179 nan 8.270 nan 0.000 0.436 707 L N 1.321 122.523 121.223 -0.035 0.000 2.131 707 L HA -0.116 4.338 4.340 0.190 0.000 0.210 707 L C 0.672 177.427 176.870 -0.193 0.000 1.092 707 L CA 1.805 56.593 54.840 -0.088 0.000 0.759 707 L CB -0.157 41.868 42.059 -0.057 0.000 0.903 707 L HN 0.109 nan 8.230 nan 0.000 0.435 708 N N 0.214 118.746 118.700 -0.279 0.000 2.458 708 N HA 0.029 4.883 4.740 0.190 0.000 0.274 708 N C -0.540 174.689 175.510 -0.469 0.000 1.242 708 N CA -0.152 52.625 53.050 -0.456 0.000 0.904 708 N CB -0.141 37.901 38.487 -0.743 0.000 1.206 708 N HN 0.296 nan 8.380 nan 0.000 0.510 709 D N 0.369 120.533 120.400 -0.395 0.000 2.520 709 D HA 0.061 4.815 4.640 0.190 0.000 0.243 709 D C 1.379 177.082 176.300 -0.995 0.000 1.160 709 D CA 1.282 54.886 54.000 -0.660 0.000 0.877 709 D CB 0.253 40.850 40.800 -0.339 0.000 1.150 709 D HN 0.507 nan 8.370 nan 0.000 0.494 710 G N 3.696 111.311 108.800 -1.974 0.000 2.155 710 G HA2 -0.358 3.716 3.960 0.190 0.000 0.257 710 G HA3 -0.358 3.716 3.960 0.190 0.000 0.257 710 G C 0.840 175.380 174.900 -0.600 0.000 0.983 710 G CA 0.746 45.168 45.100 -1.130 0.000 0.676 710 G HN 0.605 nan 8.290 nan 0.000 0.528 711 Q N -1.368 118.053 119.800 -0.632 0.000 2.319 711 Q HA 0.422 4.876 4.340 0.190 0.000 0.209 711 Q C 0.271 176.039 176.000 -0.387 0.000 0.884 711 Q CA 0.066 55.572 55.803 -0.496 0.000 0.938 711 Q CB 0.559 28.903 28.738 -0.657 0.000 1.098 711 Q HN 0.591 nan 8.270 nan 0.000 0.517 712 F N 0.636 120.694 119.950 0.180 0.000 2.508 712 F HA 0.297 4.937 4.527 0.189 0.000 0.325 712 F C 0.876 176.793 175.800 0.196 0.000 1.090 712 F CA -1.351 56.760 58.000 0.186 0.000 0.945 712 F CB 1.492 40.610 39.000 0.196 0.000 1.156 712 F HN -0.171 nan 8.300 nan 0.000 0.463 713 T N -1.292 113.444 114.554 0.303 0.000 2.813 713 T HA 0.147 4.611 4.350 0.190 0.000 0.297 713 T C 1.104 175.891 174.700 0.146 0.000 1.036 713 T CA -0.810 61.399 62.100 0.182 0.000 1.044 713 T CB 1.233 70.173 68.868 0.120 0.000 0.993 713 T HN 0.369 nan 8.240 nan 0.000 0.535 714 V N 1.295 121.266 119.914 0.096 0.000 2.332 714 V HA -0.155 4.080 4.120 0.190 0.000 0.248 714 V C 2.610 178.723 176.094 0.032 0.000 1.055 714 V CA 1.487 63.817 62.300 0.051 0.000 1.038 714 V CB -0.837 31.007 31.823 0.035 0.000 0.651 714 V HN 0.780 nan 8.190 nan 0.000 0.450 715 I N -0.238 120.355 120.570 0.039 0.000 2.226 715 I HA -0.254 4.030 4.170 0.190 0.000 0.245 715 I C 2.592 178.719 176.117 0.017 0.000 1.100 715 I CA 1.634 62.949 61.300 0.025 0.000 1.374 715 I CB -1.132 36.884 38.000 0.026 0.000 1.057 715 I HN 0.476 nan 8.210 nan 0.000 0.413 716 Q N 0.276 120.096 119.800 0.033 0.000 2.096 716 Q HA -0.184 4.270 4.340 0.190 0.000 0.204 716 Q C 2.411 178.392 176.000 -0.032 0.000 0.982 716 Q CA 1.315 57.118 55.803 0.000 0.000 0.850 716 Q CB -0.160 28.594 28.738 0.026 0.000 0.901 716 Q HN 0.480 nan 8.270 nan 0.000 0.422 717 L N -0.111 121.102 121.223 -0.017 0.000 2.083 717 L HA -0.171 4.283 4.340 0.190 0.000 0.209 717 L C 2.339 179.179 176.870 -0.050 0.000 1.083 717 L CA 0.679 55.478 54.840 -0.068 0.000 0.752 717 L CB -0.441 41.547 42.059 -0.120 0.000 0.899 717 L HN 0.097 nan 8.230 nan 0.000 0.433 718 V N 0.205 120.104 119.914 -0.024 0.000 2.427 718 V HA -0.178 4.056 4.120 0.190 0.000 0.248 718 V C 2.652 178.748 176.094 0.004 0.000 1.051 718 V CA 1.892 64.189 62.300 -0.005 0.000 1.048 718 V CB -1.188 30.637 31.823 0.003 0.000 0.666 718 V HN 0.561 nan 8.190 nan 0.000 0.456 719 G N -0.478 108.317 108.800 -0.008 0.000 2.440 719 G HA2 -0.303 3.771 3.960 0.190 0.000 0.218 719 G HA3 -0.303 3.771 3.960 0.190 0.000 0.218 719 G C 1.623 176.516 174.900 -0.012 0.000 1.154 719 G CA 1.276 46.370 45.100 -0.011 0.000 0.767 719 G HN 0.428 nan 8.290 nan 0.000 0.552 720 M N -0.144 119.438 119.600 -0.030 0.000 2.086 720 M HA 0.050 4.644 4.480 0.190 0.000 0.261 720 M C 2.609 178.919 176.300 0.018 0.000 1.067 720 M CA 1.132 56.415 55.300 -0.029 0.000 1.116 720 M CB -0.435 32.132 32.600 -0.056 0.000 1.348 720 M HN 0.133 nan 8.290 nan 0.000 0.407 721 L N -0.696 120.546 121.223 0.032 0.000 2.083 721 L HA -0.213 4.241 4.340 0.190 0.000 0.209 721 L C 2.811 179.793 176.870 0.187 0.000 1.083 721 L CA 0.964 55.874 54.840 0.116 0.000 0.752 721 L CB -0.731 41.381 42.059 0.088 0.000 0.899 721 L HN 0.329 nan 8.230 nan 0.000 0.433 722 R N 0.645 121.205 120.500 0.100 0.000 2.075 722 R HA -0.109 4.345 4.340 0.190 0.000 0.232 722 R C 2.144 178.481 176.300 0.061 0.000 1.126 722 R CA 1.587 57.733 56.100 0.076 0.000 0.963 722 R CB -0.735 29.590 30.300 0.041 0.000 0.858 722 R HN 0.377 nan 8.270 nan 0.000 0.435 723 G N 1.236 110.065 108.800 0.048 0.000 2.446 723 G HA2 -0.233 3.841 3.960 0.190 0.000 0.217 723 G HA3 -0.233 3.841 3.960 0.190 0.000 0.217 723 G C 1.700 176.628 174.900 0.046 0.000 1.168 723 G CA 0.937 46.060 45.100 0.038 0.000 0.771 723 G HN 0.325 nan 8.290 nan 0.000 0.551 724 I N 1.512 122.129 120.570 0.078 0.000 2.163 724 I HA -0.185 4.099 4.170 0.190 0.000 0.243 724 I C 3.262 179.399 176.117 0.034 0.000 1.085 724 I CA 1.127 62.485 61.300 0.097 0.000 1.347 724 I CB -0.216 37.911 38.000 0.213 0.000 1.044 724 I HN 0.233 nan 8.210 nan 0.000 0.408 725 A N -0.496 122.351 122.820 0.045 0.000 1.969 725 A HA -0.210 4.224 4.320 0.190 0.000 0.218 725 A C 2.474 179.965 177.584 -0.155 0.000 1.169 725 A CA 2.060 53.980 52.037 -0.196 0.000 0.635 725 A CB -0.658 18.228 19.000 -0.191 0.000 0.810 725 A HN 0.407 nan 8.150 nan 0.000 0.445 726 S N -0.582 115.087 115.700 -0.051 0.000 2.371 726 S HA 0.023 4.607 4.470 0.190 0.000 0.224 726 S C 2.065 176.565 174.600 -0.167 0.000 1.029 726 S CA 1.548 59.744 58.200 -0.005 0.000 0.978 726 S CB -0.658 62.617 63.200 0.125 0.000 0.833 726 S HN 0.654 nan 8.310 nan 0.000 0.466 727 G N 1.941 110.624 108.800 -0.195 0.000 2.446 727 G HA2 -0.201 3.873 3.960 0.190 0.000 0.217 727 G HA3 -0.201 3.873 3.960 0.190 0.000 0.217 727 G C 1.479 176.165 174.900 -0.357 0.000 1.168 727 G CA 1.212 46.099 45.100 -0.355 0.000 0.771 727 G HN 0.427 nan 8.290 nan 0.000 0.551 728 M N 0.070 119.407 119.600 -0.439 0.000 2.132 728 M HA 0.064 4.658 4.480 0.190 0.000 0.263 728 M C 2.376 178.273 176.300 -0.671 0.000 1.065 728 M CA 0.923 55.764 55.300 -0.765 0.000 1.122 728 M CB -1.117 30.542 32.600 -1.569 0.000 1.365 728 M HN 0.293 nan 8.290 nan 0.000 0.411 729 R N -0.597 119.654 120.500 -0.414 0.000 2.094 729 R HA -0.256 4.199 4.340 0.190 0.000 0.239 729 R C 2.334 178.584 176.300 -0.083 0.000 1.137 729 R CA 2.088 58.132 56.100 -0.093 0.000 0.943 729 R CB -0.631 29.672 30.300 0.006 0.000 0.850 729 R HN 0.343 nan 8.270 nan 0.000 0.433 730 Y N 1.080 121.205 120.300 -0.292 0.000 2.128 730 Y HA -0.228 4.434 4.550 0.187 0.000 0.284 730 Y C 1.957 177.696 175.900 -0.268 0.000 1.154 730 Y CA 1.933 59.855 58.100 -0.297 0.000 1.149 730 Y CB -0.323 37.772 38.460 -0.608 0.000 0.976 730 Y HN 0.068 nan 8.280 nan 0.000 0.505 731 L N -0.434 120.613 121.223 -0.294 0.000 2.046 731 L HA -0.226 4.229 4.340 0.190 0.000 0.208 731 L C 2.750 179.533 176.870 -0.146 0.000 1.077 731 L CA 1.223 55.887 54.840 -0.293 0.000 0.747 731 L CB -0.956 41.064 42.059 -0.066 0.000 0.896 731 L HN 0.366 nan 8.230 nan 0.000 0.432 732 A N -0.285 122.483 122.820 -0.087 0.000 1.968 732 A HA -0.211 4.223 4.320 0.190 0.000 0.217 732 A C 2.161 179.739 177.584 -0.011 0.000 1.169 732 A CA 1.535 53.591 52.037 0.031 0.000 0.638 732 A CB -0.352 18.751 19.000 0.171 0.000 0.812 732 A HN 0.371 nan 8.150 nan 0.000 0.446 733 E N -0.283 119.868 120.200 -0.081 0.000 2.153 733 E HA -0.126 4.338 4.350 0.190 0.000 0.194 733 E C 1.610 178.134 176.600 -0.128 0.000 0.988 733 E CA 1.251 57.596 56.400 -0.092 0.000 0.811 733 E CB -0.220 29.413 29.700 -0.111 0.000 0.746 733 E HN 0.429 nan 8.360 nan 0.000 0.466 734 M N 0.234 119.697 119.600 -0.227 0.000 2.628 734 M HA 0.123 4.717 4.480 0.190 0.000 0.232 734 M C 0.274 176.584 176.300 0.017 0.000 1.128 734 M CA 0.444 55.655 55.300 -0.148 0.000 1.040 734 M CB -0.547 31.890 32.600 -0.271 0.000 1.608 734 M HN -0.024 nan 8.290 nan 0.000 0.507 735 S N 0.327 116.043 115.700 0.026 0.000 3.581 735 S HA -0.216 4.368 4.470 0.190 0.000 0.354 735 S C -0.308 174.372 174.600 0.134 0.000 1.059 735 S CA 0.588 58.830 58.200 0.071 0.000 1.060 735 S CB -2.278 60.957 63.200 0.059 0.000 0.908 735 S HN 0.649 nan 8.310 nan 0.000 0.475 736 Y N 0.917 121.234 120.300 0.028 0.000 2.331 736 Y HA 0.545 5.207 4.550 0.187 0.000 0.338 736 Y C -0.202 175.755 175.900 0.094 0.000 0.976 736 Y CA -0.822 57.330 58.100 0.087 0.000 1.137 736 Y CB 1.043 39.583 38.460 0.133 0.000 1.172 736 Y HN 0.063 nan 8.280 nan 0.000 0.478 737 V N 6.850 126.517 119.914 -0.412 0.000 2.370 737 V HA 0.065 4.299 4.120 0.190 0.000 0.279 737 V C 1.041 176.890 176.094 -0.409 0.000 1.029 737 V CA -0.388 61.783 62.300 -0.216 0.000 0.870 737 V CB 0.976 32.764 31.823 -0.058 0.000 0.984 737 V HN 0.919 nan 8.190 nan 0.000 0.451 738 H N 5.288 124.299 119.070 -0.099 0.000 2.333 738 H HA -0.005 4.640 4.556 0.148 0.000 0.302 738 H C 1.576 176.882 175.328 -0.038 0.000 1.075 738 H CA 2.037 58.091 56.048 0.011 0.000 1.348 738 H CB 0.388 30.220 29.762 0.116 0.000 1.393 738 H HN 0.738 nan 8.280 nan 0.000 0.509 739 R N -0.938 119.710 120.500 0.247 0.000 3.749 739 R HA -0.182 4.272 4.340 0.190 0.000 0.476 739 R C -0.307 176.224 176.300 0.386 0.000 0.814 739 R CA 1.355 57.588 56.100 0.223 0.000 1.494 739 R CB -1.485 28.710 30.300 -0.175 0.000 2.164 739 R HN 0.328 nan 8.270 nan 0.000 0.473 740 D N 0.352 121.047 120.400 0.492 0.000 2.908 740 D HA 0.158 4.912 4.640 0.190 0.000 0.361 740 D C -1.085 175.310 176.300 0.157 0.000 1.416 740 D CA -0.433 53.756 54.000 0.316 0.000 0.796 740 D CB 0.400 41.336 40.800 0.227 0.000 1.185 740 D HN 0.050 nan 8.370 nan 0.000 0.451 741 L N 1.633 122.903 121.223 0.077 0.000 2.433 741 L HA 0.640 5.094 4.340 0.190 0.000 0.275 741 L C -0.575 176.257 176.870 -0.063 0.000 1.128 741 L CA 0.201 54.941 54.840 -0.167 0.000 0.875 741 L CB 0.279 42.313 42.059 -0.041 0.000 1.171 741 L HN 0.193 nan 8.230 nan 0.000 0.463 742 A N 3.987 126.688 122.820 -0.197 0.000 2.605 742 A HA 0.704 5.138 4.320 0.190 0.000 0.294 742 A C 0.522 178.046 177.584 -0.100 0.000 1.062 742 A CA -0.160 51.699 52.037 -0.296 0.000 0.682 742 A CB 0.610 18.991 19.000 -1.031 0.000 1.278 742 A HN 1.010 nan 8.150 nan 0.000 0.410 743 A N 1.029 123.888 122.820 0.065 0.000 1.940 743 A HA -0.172 4.262 4.320 0.190 0.000 0.219 743 A C 1.965 179.552 177.584 0.005 0.000 1.176 743 A CA 2.069 54.141 52.037 0.057 0.000 0.631 743 A CB -0.662 18.415 19.000 0.128 0.000 0.814 743 A HN 1.113 nan 8.150 nan 0.000 0.446 744 R N -0.782 119.697 120.500 -0.034 0.000 2.200 744 R HA -0.079 4.376 4.340 0.190 0.000 0.234 744 R C 0.544 176.805 176.300 -0.065 0.000 1.127 744 R CA 1.594 57.667 56.100 -0.046 0.000 0.989 744 R CB -0.541 29.709 30.300 -0.083 0.000 0.869 744 R HN 0.342 nan 8.270 nan 0.000 0.459 745 N N 0.447 119.086 118.700 -0.102 0.000 2.270 745 N HA 0.138 4.992 4.740 0.190 0.000 0.198 745 N C -0.587 174.877 175.510 -0.075 0.000 1.117 745 N CA 0.207 53.205 53.050 -0.087 0.000 0.845 745 N CB 0.470 38.895 38.487 -0.104 0.000 0.980 745 N HN 0.145 nan 8.380 nan 0.000 0.486 746 I N 1.721 122.258 120.570 -0.056 0.000 2.336 746 I HA 0.320 4.605 4.170 0.190 0.000 0.292 746 I C 0.264 176.356 176.117 -0.042 0.000 0.991 746 I CA -0.582 60.692 61.300 -0.044 0.000 1.227 746 I CB 1.166 39.149 38.000 -0.028 0.000 1.366 746 I HN -0.226 nan 8.210 nan 0.000 0.466 747 L N 6.165 127.354 121.223 -0.055 0.000 2.334 747 L HA 0.695 5.149 4.340 0.190 0.000 0.272 747 L C -0.478 176.308 176.870 -0.141 0.000 1.020 747 L CA -0.990 53.794 54.840 -0.093 0.000 0.812 747 L CB 2.130 44.138 42.059 -0.086 0.000 1.264 747 L HN 0.190 nan 8.230 nan 0.000 0.439 748 V N 1.269 121.045 119.914 -0.230 0.000 2.531 748 V HA 0.334 4.568 4.120 0.190 0.000 0.301 748 V C -0.307 175.565 176.094 -0.369 0.000 1.034 748 V CA -0.894 61.214 62.300 -0.319 0.000 0.865 748 V CB 1.648 33.157 31.823 -0.525 0.000 0.995 748 V HN 0.901 nan 8.190 nan 0.000 0.424 749 N N 2.859 121.387 118.700 -0.287 0.000 2.476 749 N HA 0.182 5.036 4.740 0.190 0.000 0.287 749 N C 1.354 176.721 175.510 -0.239 0.000 1.262 749 N CA -0.050 52.846 53.050 -0.256 0.000 0.980 749 N CB 0.607 38.992 38.487 -0.170 0.000 1.163 749 N HN 0.524 nan 8.380 nan 0.000 0.592 750 S N -1.204 114.402 115.700 -0.156 0.000 2.423 750 S HA -0.076 4.508 4.470 0.190 0.000 0.231 750 S C 0.732 175.292 174.600 -0.068 0.000 1.014 750 S CA 0.548 58.693 58.200 -0.092 0.000 0.965 750 S CB -0.519 62.662 63.200 -0.031 0.000 0.785 750 S HN 0.602 nan 8.310 nan 0.000 0.495 751 N N 1.480 120.132 118.700 -0.079 0.000 2.314 751 N HA 0.318 5.172 4.740 0.190 0.000 0.200 751 N C 0.318 175.772 175.510 -0.093 0.000 1.135 751 N CA 0.270 53.283 53.050 -0.063 0.000 0.835 751 N CB -0.039 38.417 38.487 -0.050 0.000 0.989 751 N HN 0.461 nan 8.380 nan 0.000 0.478 752 L N -1.283 119.853 121.223 -0.146 0.000 4.496 752 L HA -0.208 4.246 4.340 0.190 0.000 0.419 752 L C -0.459 176.316 176.870 -0.158 0.000 1.139 752 L CA 0.062 54.786 54.840 -0.194 0.000 0.975 752 L CB -2.193 39.743 42.059 -0.205 0.000 2.099 752 L HN -0.119 nan 8.230 nan 0.000 0.818 753 V N 0.254 120.090 119.914 -0.131 0.000 2.521 753 V HA 0.032 4.266 4.120 0.190 0.000 0.286 753 V C 0.942 176.971 176.094 -0.109 0.000 1.034 753 V CA 0.053 62.293 62.300 -0.100 0.000 1.045 753 V CB 1.145 32.920 31.823 -0.081 0.000 0.974 753 V HN 0.327 nan 8.190 nan 0.000 0.480 754 C N 6.513 125.767 119.300 -0.077 0.000 2.330 754 C HA 0.566 5.140 4.460 0.190 0.000 0.344 754 C C 0.388 175.357 174.990 -0.034 0.000 1.273 754 C CA -0.923 58.056 59.018 -0.064 0.000 1.879 754 C CB -0.032 27.685 27.740 -0.039 0.000 2.376 754 C HN 0.859 nan 8.230 nan 0.000 0.534 755 K N 2.290 122.671 120.400 -0.033 0.000 2.464 755 K HA 0.549 4.983 4.320 0.190 0.000 0.253 755 K C -1.231 175.376 176.600 0.013 0.000 0.933 755 K CA -0.630 55.657 56.287 0.000 0.000 0.801 755 K CB 2.033 34.534 32.500 0.002 0.000 1.271 755 K HN 0.377 nan 8.250 nan 0.000 0.430 756 V N 2.372 122.311 119.914 0.042 0.000 2.637 756 V HA 0.131 4.365 4.120 0.190 0.000 0.296 756 V C 0.450 176.618 176.094 0.124 0.000 1.046 756 V CA 0.047 62.370 62.300 0.038 0.000 1.066 756 V CB 0.888 32.740 31.823 0.048 0.000 0.968 756 V HN 0.988 nan 8.190 nan 0.000 0.483 757 S N 2.380 118.074 115.700 -0.009 0.000 2.740 757 S HA 0.732 5.316 4.470 0.190 0.000 0.300 757 S C -0.702 173.719 174.600 -0.299 0.000 1.147 757 S CA -0.489 57.686 58.200 -0.041 0.000 0.871 757 S CB 1.930 65.147 63.200 0.029 0.000 1.173 757 S HN 0.872 nan 8.310 nan 0.000 0.510 758 D N -0.440 119.791 120.400 -0.280 0.000 4.260 758 D HA -0.106 4.648 4.640 0.190 0.000 0.245 758 D C -1.747 174.179 176.300 -0.624 0.000 1.060 758 D CA 0.456 54.295 54.000 -0.268 0.000 1.146 758 D CB -1.553 39.178 40.800 -0.115 0.000 0.837 758 D HN 0.485 nan 8.370 nan 0.000 0.390 759 F N 1.312 121.247 119.950 -0.025 0.000 2.520 759 F HA 0.798 5.457 4.527 0.220 0.000 0.322 759 F C 1.255 177.041 175.800 -0.023 0.000 1.103 759 F CA 0.385 58.370 58.000 -0.025 0.000 0.926 759 F CB 2.647 41.626 39.000 -0.035 0.000 1.154 759 F HN 0.375 nan 8.300 nan 0.000 0.453 760 G N 2.442 111.352 108.800 0.182 0.000 2.473 760 G HA2 0.398 4.473 3.960 0.190 0.000 0.298 760 G HA3 0.398 4.473 3.960 0.190 0.000 0.298 760 G C -1.207 173.703 174.900 0.018 0.000 1.575 760 G CA -0.767 44.371 45.100 0.063 0.000 0.846 760 G HN 0.627 nan 8.290 nan 0.000 0.585 761 L N 0.939 122.154 121.223 -0.013 0.000 2.959 761 L HA 0.270 4.724 4.340 0.190 0.000 0.259 761 L C 1.027 177.816 176.870 -0.134 0.000 1.185 761 L CA -0.060 54.740 54.840 -0.067 0.000 0.998 761 L CB 0.705 42.767 42.059 0.004 0.000 1.337 761 L HN 0.419 nan 8.230 nan 0.000 0.555 762 S N 0.400 116.011 115.700 -0.148 0.000 2.564 762 S HA 0.289 4.874 4.470 0.190 0.000 0.278 762 S C 0.389 174.828 174.600 -0.268 0.000 1.333 762 S CA -0.443 57.670 58.200 -0.144 0.000 1.048 762 S CB 0.772 63.921 63.200 -0.085 0.000 0.900 762 S HN 0.187 nan 8.310 nan 0.000 0.505 763 R N 1.174 121.564 120.500 -0.184 0.000 2.698 763 R HA 0.161 4.615 4.340 0.190 0.000 0.266 763 R C -0.287 175.894 176.300 -0.197 0.000 1.026 763 R CA 0.362 56.347 56.100 -0.191 0.000 1.102 763 R CB 0.051 30.328 30.300 -0.039 0.000 0.978 763 R HN 0.499 nan 8.270 nan 0.000 0.436 764 F N 0.938 120.855 119.950 -0.054 0.000 2.490 764 F HA 0.031 4.542 4.527 -0.027 0.000 0.336 764 F C 2.160 177.970 175.800 0.016 0.000 1.178 764 F CA -0.011 57.975 58.000 -0.022 0.000 1.301 764 F CB 0.211 39.206 39.000 -0.009 0.000 1.175 764 F HN 0.384 nan 8.300 nan 0.000 0.593 765 L N 0.867 122.236 121.223 0.243 0.000 2.127 765 L HA -0.214 4.241 4.340 0.190 0.000 0.211 765 L C 1.840 178.783 176.870 0.122 0.000 1.089 765 L CA 2.374 57.297 54.840 0.138 0.000 0.757 765 L CB -1.421 40.700 42.059 0.105 0.000 0.899 765 L HN 0.713 nan 8.230 nan 0.000 0.434 766 E N -0.374 119.912 120.200 0.143 0.000 2.268 766 E HA -0.132 4.333 4.350 0.190 0.000 0.195 766 E C 2.074 178.750 176.600 0.127 0.000 0.995 766 E CA 1.166 57.633 56.400 0.111 0.000 0.836 766 E CB -0.157 29.598 29.700 0.093 0.000 0.763 766 E HN 0.857 nan 8.360 nan 0.000 0.491 767 E N 0.210 120.509 120.200 0.165 0.000 2.112 767 E HA -0.015 4.449 4.350 0.190 0.000 0.190 767 E C 0.757 177.413 176.600 0.094 0.000 0.979 767 E CA 0.275 56.762 56.400 0.145 0.000 0.814 767 E CB 0.095 29.895 29.700 0.166 0.000 0.762 767 E HN 0.187 nan 8.360 nan 0.000 0.460 768 N N 1.045 119.794 118.700 0.082 0.000 2.386 768 N HA 0.001 4.855 4.740 0.190 0.000 0.291 768 N C 0.088 175.629 175.510 0.051 0.000 1.309 768 N CA 0.016 53.101 53.050 0.058 0.000 0.948 768 N CB -0.106 38.411 38.487 0.050 0.000 1.083 768 N HN -0.014 nan 8.380 nan 0.000 0.527 769 S N -0.070 115.655 115.700 0.042 0.000 2.593 769 S HA -0.082 4.502 4.470 0.190 0.000 0.300 769 S C 1.511 176.133 174.600 0.036 0.000 1.267 769 S CA 0.177 58.398 58.200 0.035 0.000 1.065 769 S CB 0.052 63.270 63.200 0.030 0.000 0.807 769 S HN 0.571 nan 8.310 nan 0.000 0.499 770 S N 2.500 118.220 115.700 0.032 0.000 2.461 770 S HA -0.261 4.323 4.470 0.190 0.000 0.266 770 S C 0.511 175.127 174.600 0.026 0.000 1.138 770 S CA 1.818 60.034 58.200 0.028 0.000 1.146 770 S CB -0.940 62.274 63.200 0.023 0.000 1.042 770 S HN 0.873 nan 8.310 nan 0.000 0.448 780 G N -0.118 108.770 108.800 0.147 0.000 2.725 780 G HA2 0.184 4.259 3.960 0.190 0.000 0.220 780 G HA3 0.184 4.259 3.960 0.190 0.000 0.220 780 G C -0.308 174.745 174.900 0.255 0.000 1.357 780 G CA -0.079 45.124 45.100 0.171 0.000 0.866 780 G HN 0.903 nan 8.290 nan 0.000 0.548 781 K N -0.867 119.608 120.400 0.124 0.000 2.098 781 K HA 0.614 5.049 4.320 0.190 0.000 0.257 781 K C 0.999 177.464 176.600 -0.226 0.000 0.999 781 K CA -0.292 56.005 56.287 0.017 0.000 0.924 781 K CB 1.175 33.671 32.500 -0.007 0.000 1.028 781 K HN 0.629 nan 8.250 nan 0.000 0.466 782 I N 4.117 124.445 120.570 -0.403 0.000 2.683 782 I HA 0.075 4.359 4.170 0.190 0.000 0.286 782 I C -1.602 174.299 176.117 -0.360 0.000 1.175 782 I CA -1.422 59.420 61.300 -0.763 0.000 1.429 782 I CB 0.707 38.472 38.000 -0.393 0.000 1.371 782 I HN 0.468 nan 8.210 nan 0.000 0.569 783 P HA 0.084 nan 4.420 nan 0.000 0.252 783 P C 0.909 178.304 177.300 0.160 0.000 1.727 783 P CA -0.185 62.935 63.100 0.034 0.000 1.134 783 P CB 0.263 32.011 31.700 0.080 0.000 1.876 784 I N 2.712 123.315 120.570 0.056 0.000 2.145 784 I HA -0.248 4.036 4.170 0.190 0.000 0.244 784 I C 2.168 178.269 176.117 -0.027 0.000 1.075 784 I CA 1.730 63.013 61.300 -0.028 0.000 1.332 784 I CB -1.040 36.904 38.000 -0.093 0.000 1.033 784 I HN 0.315 nan 8.210 nan 0.000 0.410 785 R N -0.858 119.644 120.500 0.003 0.000 2.237 785 R HA -0.127 4.327 4.340 0.190 0.000 0.219 785 R C 1.886 178.038 176.300 -0.247 0.000 1.080 785 R CA 0.832 56.779 56.100 -0.256 0.000 0.995 785 R CB -0.133 29.867 30.300 -0.499 0.000 0.875 785 R HN 0.477 nan 8.270 nan 0.000 0.462 786 W N 0.521 121.894 121.300 0.122 0.000 3.211 786 W HA 0.186 4.994 4.660 0.247 0.000 0.292 786 W C -0.072 176.596 176.519 0.249 0.000 1.268 786 W CA -0.033 57.441 57.345 0.215 0.000 1.702 786 W CB 0.485 30.048 29.460 0.172 0.000 1.092 786 W HN -0.130 nan 8.180 nan 0.000 0.643 787 T N 1.006 115.696 114.554 0.227 0.000 2.867 787 T HA 0.542 5.007 4.350 0.190 0.000 0.282 787 T C 0.250 174.684 174.700 -0.444 0.000 1.000 787 T CA -0.418 61.708 62.100 0.043 0.000 1.042 787 T CB 2.218 71.104 68.868 0.030 0.000 0.973 787 T HN -0.071 nan 8.240 nan 0.000 0.465 788 A N 4.293 126.758 122.820 -0.593 0.000 2.445 788 A HA 0.429 4.864 4.320 0.190 0.000 0.242 788 A C -1.118 175.926 177.584 -0.900 0.000 1.075 788 A CA -1.195 50.129 52.037 -1.188 0.000 0.777 788 A CB -0.093 18.613 19.000 -0.490 0.000 1.013 788 A HN 0.541 nan 8.150 nan 0.000 0.493 789 P HA -0.195 nan 4.420 nan 0.000 0.216 789 P C 1.203 178.189 177.300 -0.523 0.000 1.150 789 P CA 1.602 64.319 63.100 -0.639 0.000 0.837 789 P CB 0.050 31.440 31.700 -0.517 0.000 0.786 790 E N 0.585 120.528 120.200 -0.428 0.000 2.204 790 E HA -0.113 4.351 4.350 0.190 0.000 0.194 790 E C 1.817 178.185 176.600 -0.387 0.000 0.989 790 E CA 1.444 57.635 56.400 -0.348 0.000 0.824 790 E CB -1.078 28.593 29.700 -0.048 0.000 0.756 790 E HN 0.152 nan 8.360 nan 0.000 0.477 791 A N 1.572 124.119 122.820 -0.456 0.000 1.929 791 A HA 0.026 4.460 4.320 0.190 0.000 0.216 791 A C 2.392 179.614 177.584 -0.603 0.000 1.176 791 A CA 0.963 52.591 52.037 -0.683 0.000 0.628 791 A CB -0.546 17.949 19.000 -0.842 0.000 0.816 791 A HN 0.221 nan 8.150 nan 0.000 0.444 792 I N -0.131 120.159 120.570 -0.467 0.000 2.142 792 I HA -0.288 3.996 4.170 0.190 0.000 0.240 792 I C 2.993 178.896 176.117 -0.356 0.000 1.078 792 I CA 1.202 62.293 61.300 -0.348 0.000 1.343 792 I CB -0.313 37.489 38.000 -0.330 0.000 1.046 792 I HN 0.348 nan 8.210 nan 0.000 0.405 793 A N 0.367 122.863 122.820 -0.541 0.000 1.877 793 A HA -0.139 4.296 4.320 0.190 0.000 0.216 793 A C 1.918 179.171 177.584 -0.552 0.000 1.186 793 A CA 1.640 53.245 52.037 -0.719 0.000 0.620 793 A CB -0.753 17.496 19.000 -1.251 0.000 0.822 793 A HN 0.487 nan 8.150 nan 0.000 0.443 794 F N -2.603 117.262 119.950 -0.142 0.000 2.706 794 F HA 0.289 4.932 4.527 0.193 0.000 0.313 794 F C 0.844 176.585 175.800 -0.098 0.000 1.096 794 F CA -0.244 57.694 58.000 -0.103 0.000 1.219 794 F CB 0.461 39.401 39.000 -0.100 0.000 1.051 794 F HN 0.026 nan 8.300 nan 0.000 0.568 795 R N 0.277 120.743 120.500 -0.057 0.000 3.758 795 R HA -0.166 4.288 4.340 0.190 0.000 0.299 795 R C -0.789 175.446 176.300 -0.108 0.000 1.182 795 R CA 0.354 56.406 56.100 -0.080 0.000 0.809 795 R CB -1.789 28.626 30.300 0.192 0.000 1.249 795 R HN -0.023 nan 8.270 nan 0.000 0.497 796 K N 1.215 121.518 120.400 -0.161 0.000 2.250 796 K HA 0.196 4.630 4.320 0.190 0.000 0.285 796 K C -0.419 176.051 176.600 -0.217 0.000 1.097 796 K CA 0.131 56.379 56.287 -0.064 0.000 0.913 796 K CB 0.111 32.628 32.500 0.028 0.000 1.179 796 K HN -0.007 nan 8.250 nan 0.000 0.462 797 F N 1.333 121.334 119.950 0.085 0.000 2.415 797 F HA 0.254 4.909 4.527 0.213 0.000 0.348 797 F C 1.266 177.108 175.800 0.070 0.000 1.119 797 F CA -0.379 57.674 58.000 0.089 0.000 1.069 797 F CB 1.430 40.493 39.000 0.105 0.000 1.124 797 F HN 0.369 nan 8.300 nan 0.000 0.472 798 T N -1.929 112.766 114.554 0.235 0.000 2.804 798 T HA 0.294 4.758 4.350 0.190 0.000 0.290 798 T C 0.665 175.485 174.700 0.199 0.000 1.099 798 T CA -0.730 61.471 62.100 0.168 0.000 1.011 798 T CB 1.428 70.365 68.868 0.115 0.000 1.291 798 T HN 0.255 nan 8.240 nan 0.000 0.523 799 S N 0.053 115.860 115.700 0.179 0.000 2.423 799 S HA 0.030 4.614 4.470 0.190 0.000 0.231 799 S C 2.321 177.054 174.600 0.223 0.000 1.014 799 S CA 1.018 59.368 58.200 0.251 0.000 0.965 799 S CB -0.829 62.518 63.200 0.246 0.000 0.785 799 S HN 0.875 nan 8.310 nan 0.000 0.495 800 A N 1.736 124.639 122.820 0.137 0.000 1.969 800 A HA -0.063 4.372 4.320 0.190 0.000 0.218 800 A C 2.305 179.993 177.584 0.173 0.000 1.169 800 A CA 1.663 53.760 52.037 0.099 0.000 0.635 800 A CB -0.714 18.331 19.000 0.074 0.000 0.810 800 A HN 0.602 nan 8.150 nan 0.000 0.445 801 S N 0.141 115.958 115.700 0.195 0.000 2.406 801 S HA -0.142 4.442 4.470 0.190 0.000 0.228 801 S C 1.335 176.154 174.600 0.365 0.000 1.020 801 S CA 1.176 59.516 58.200 0.233 0.000 0.965 801 S CB -0.425 62.853 63.200 0.131 0.000 0.798 801 S HN 0.474 nan 8.310 nan 0.000 0.488 802 D N 2.610 123.241 120.400 0.385 0.000 2.149 802 D HA 0.023 4.777 4.640 0.190 0.000 0.198 802 D C 2.231 178.869 176.300 0.564 0.000 0.990 802 D CA 1.394 55.688 54.000 0.491 0.000 0.839 802 D CB -0.650 40.468 40.800 0.530 0.000 0.948 802 D HN 0.546 nan 8.370 nan 0.000 0.460 803 A N 1.039 124.051 122.820 0.320 0.000 1.908 803 A HA -0.191 4.243 4.320 0.190 0.000 0.218 803 A C 2.137 179.894 177.584 0.288 0.000 1.181 803 A CA 1.254 53.307 52.037 0.027 0.000 0.627 803 A CB -1.120 17.706 19.000 -0.291 0.000 0.818 803 A HN 0.424 nan 8.150 nan 0.000 0.445 804 W N 1.546 122.970 121.300 0.207 0.000 2.332 804 W HA -0.196 4.573 4.660 0.182 0.000 0.321 804 W C 2.163 178.928 176.519 0.411 0.000 1.219 804 W CA 2.287 59.826 57.345 0.323 0.000 1.277 804 W CB -0.853 28.760 29.460 0.255 0.000 1.161 804 W HN 0.401 nan 8.180 nan 0.000 0.476 805 S N -0.051 116.098 115.700 0.749 0.000 2.383 805 S HA -0.294 4.290 4.470 0.190 0.000 0.229 805 S C 1.507 176.414 174.600 0.512 0.000 1.030 805 S CA 1.781 60.374 58.200 0.655 0.000 1.002 805 S CB -1.214 62.323 63.200 0.561 0.000 0.829 805 S HN 0.442 nan 8.310 nan 0.000 0.467 806 Y N 2.513 123.041 120.300 0.380 0.000 2.207 806 Y HA -0.104 4.557 4.550 0.185 0.000 0.287 806 Y C 2.370 178.379 175.900 0.182 0.000 1.156 806 Y CA 1.207 59.483 58.100 0.294 0.000 1.182 806 Y CB -0.923 37.780 38.460 0.404 0.000 0.979 806 Y HN 0.224 nan 8.280 nan 0.000 0.521 807 G N 0.774 109.630 108.800 0.094 0.000 2.440 807 G HA2 -0.247 3.827 3.960 0.190 0.000 0.218 807 G HA3 -0.247 3.827 3.960 0.190 0.000 0.218 807 G C 1.547 176.544 174.900 0.160 0.000 1.154 807 G CA 1.245 46.213 45.100 -0.220 0.000 0.767 807 G HN 0.400 nan 8.290 nan 0.000 0.552 808 I N 0.933 121.769 120.570 0.444 0.000 2.226 808 I HA -0.108 4.176 4.170 0.190 0.000 0.245 808 I C 2.984 179.261 176.117 0.266 0.000 1.100 808 I CA 0.675 62.175 61.300 0.333 0.000 1.374 808 I CB -1.237 36.842 38.000 0.132 0.000 1.057 808 I HN 0.037 nan 8.210 nan 0.000 0.413 809 V N 0.913 120.941 119.914 0.191 0.000 2.287 809 V HA -0.322 3.912 4.120 0.190 0.000 0.248 809 V C 2.685 178.739 176.094 -0.066 0.000 1.053 809 V CA 1.797 64.141 62.300 0.074 0.000 1.027 809 V CB -0.604 31.191 31.823 -0.046 0.000 0.646 809 V HN 0.342 nan 8.190 nan 0.000 0.447 810 M N -1.606 117.846 119.600 -0.246 0.000 2.089 810 M HA -0.293 4.301 4.480 0.190 0.000 0.257 810 M C 2.079 178.364 176.300 -0.026 0.000 1.071 810 M CA 2.715 57.894 55.300 -0.203 0.000 1.096 810 M CB -0.585 31.861 32.600 -0.258 0.000 1.330 810 M HN 0.557 nan 8.290 nan 0.000 0.403 811 W N 1.482 122.735 121.300 -0.079 0.000 2.358 811 W HA -0.170 4.603 4.660 0.188 0.000 0.303 811 W C 2.111 178.594 176.519 -0.060 0.000 1.208 811 W CA 1.695 59.024 57.345 -0.026 0.000 1.274 811 W CB -0.077 29.421 29.460 0.062 0.000 1.138 811 W HN 0.208 nan 8.180 nan 0.000 0.515 812 E N -0.443 119.909 120.200 0.253 0.000 2.085 812 E HA -0.252 4.212 4.350 0.190 0.000 0.194 812 E C 2.069 178.620 176.600 -0.082 0.000 0.994 812 E CA 1.900 58.373 56.400 0.120 0.000 0.801 812 E CB -0.557 29.284 29.700 0.236 0.000 0.743 812 E HN 0.176 nan 8.360 nan 0.000 0.453 813 V N 1.211 121.063 119.914 -0.104 0.000 2.307 813 V HA -0.238 3.996 4.120 0.190 0.000 0.245 813 V C 2.176 178.053 176.094 -0.362 0.000 1.045 813 V CA 1.341 63.523 62.300 -0.197 0.000 1.024 813 V CB -0.276 31.453 31.823 -0.155 0.000 0.651 813 V HN 0.333 nan 8.190 nan 0.000 0.449 814 M N 0.784 120.195 119.600 -0.315 0.000 2.549 814 M HA -0.030 4.564 4.480 0.190 0.000 0.260 814 M C 2.027 178.118 176.300 -0.347 0.000 1.076 814 M CA 1.516 56.616 55.300 -0.333 0.000 1.090 814 M CB -1.353 31.109 32.600 -0.230 0.000 1.418 814 M HN 0.612 nan 8.290 nan 0.000 0.486 815 S N -1.593 113.847 115.700 -0.433 0.000 2.577 815 S HA 0.152 4.736 4.470 0.190 0.000 0.219 815 S C 0.504 175.076 174.600 -0.047 0.000 0.962 815 S CA -0.584 57.398 58.200 -0.364 0.000 0.921 815 S CB -0.711 61.980 63.200 -0.848 0.000 0.789 815 S HN 0.384 nan 8.310 nan 0.000 0.497 816 F N 1.663 121.532 119.950 -0.135 0.000 3.027 816 F HA -0.123 4.519 4.527 0.192 0.000 0.276 816 F C 1.321 177.101 175.800 -0.033 0.000 0.967 816 F CA 0.836 58.801 58.000 -0.059 0.000 0.929 816 F CB -1.651 37.309 39.000 -0.066 0.000 0.873 816 F HN 0.613 nan 8.300 nan 0.000 0.787 817 G N -0.221 108.613 108.800 0.055 0.000 2.137 817 G HA2 -0.252 3.822 3.960 0.190 0.000 0.237 817 G HA3 -0.252 3.822 3.960 0.190 0.000 0.237 817 G C 0.023 174.987 174.900 0.106 0.000 1.002 817 G CA 0.124 45.283 45.100 0.097 0.000 0.702 817 G HN 0.646 nan 8.290 nan 0.000 0.515 818 E N 0.190 120.418 120.200 0.048 0.000 2.408 818 E HA 0.429 4.894 4.350 0.190 0.000 0.259 818 E C 0.953 177.667 176.600 0.190 0.000 1.110 818 E CA -0.629 55.833 56.400 0.103 0.000 0.929 818 E CB 0.309 30.033 29.700 0.041 0.000 0.971 818 E HN 0.426 nan 8.360 nan 0.000 0.438 819 R N 3.797 124.387 120.500 0.152 0.000 2.316 819 R HA 0.198 4.653 4.340 0.190 0.000 0.314 819 R C -2.105 174.101 176.300 -0.157 0.000 1.069 819 R CA -1.618 54.531 56.100 0.083 0.000 0.959 819 R CB 0.208 30.561 30.300 0.089 0.000 0.987 819 R HN 0.368 nan 8.270 nan 0.000 0.446 820 P HA -0.068 nan 4.420 nan 0.000 0.262 820 P C -1.048 175.791 177.300 -0.768 0.000 1.182 820 P CA 0.490 63.027 63.100 -0.939 0.000 0.761 820 P CB 0.072 31.208 31.700 -0.940 0.000 0.795 821 Y N 0.257 119.936 120.300 -1.035 0.000 4.668 821 Y HA -0.328 4.332 4.550 0.182 0.000 0.234 821 Y C 1.327 177.165 175.900 -0.104 0.000 1.056 821 Y CA 0.923 58.710 58.100 -0.523 0.000 2.025 821 Y CB -2.865 35.388 38.460 -0.345 0.000 1.613 821 Y HN 0.461 nan 8.280 nan 0.000 0.653 822 W N -0.175 121.146 121.300 0.034 0.000 2.259 822 W HA -0.443 4.338 4.660 0.202 0.000 0.293 822 W C 1.750 178.301 176.519 0.053 0.000 1.351 822 W CA 2.067 59.456 57.345 0.072 0.000 1.295 822 W CB -1.698 27.805 29.460 0.073 0.000 0.892 822 W HN 0.403 nan 8.180 nan 0.000 0.520 823 D N 0.835 121.426 120.400 0.320 0.000 2.340 823 D HA 0.175 4.929 4.640 0.190 0.000 0.217 823 D C 0.802 177.164 176.300 0.102 0.000 1.081 823 D CA 0.255 54.353 54.000 0.164 0.000 0.842 823 D CB -0.600 40.274 40.800 0.124 0.000 0.934 823 D HN 0.114 nan 8.370 nan 0.000 0.511 824 M N 1.229 120.897 119.600 0.112 0.000 2.250 824 M HA 0.033 4.627 4.480 0.190 0.000 0.337 824 M C 0.874 177.164 176.300 -0.016 0.000 1.161 824 M CA -0.001 55.316 55.300 0.028 0.000 1.088 824 M CB 0.760 33.366 32.600 0.010 0.000 1.639 824 M HN 0.059 nan 8.290 nan 0.000 0.447 825 S N 2.051 117.724 115.700 -0.044 0.000 2.614 825 S HA 0.175 4.760 4.470 0.190 0.000 0.265 825 S C 0.822 175.362 174.600 -0.100 0.000 1.303 825 S CA -0.799 57.370 58.200 -0.053 0.000 1.000 825 S CB 0.734 63.905 63.200 -0.048 0.000 0.935 825 S HN 0.707 nan 8.310 nan 0.000 0.551 826 N N 1.074 119.720 118.700 -0.090 0.000 2.094 826 N HA -0.156 4.698 4.740 0.190 0.000 0.191 826 N C 1.706 177.125 175.510 -0.152 0.000 1.023 826 N CA 1.669 54.643 53.050 -0.127 0.000 0.857 826 N CB -0.778 37.658 38.487 -0.086 0.000 1.013 826 N HN 0.785 nan 8.380 nan 0.000 0.426 827 Q N 0.991 120.722 119.800 -0.116 0.000 2.119 827 Q HA -0.074 4.380 4.340 0.190 0.000 0.201 827 Q C 1.000 176.919 176.000 -0.135 0.000 0.972 827 Q CA 1.335 57.068 55.803 -0.117 0.000 0.847 827 Q CB -0.223 28.464 28.738 -0.086 0.000 0.903 827 Q HN 0.254 nan 8.270 nan 0.000 0.433 828 D N -1.005 119.315 120.400 -0.133 0.000 2.123 828 D HA -0.135 4.620 4.640 0.190 0.000 0.196 828 D C 1.817 177.991 176.300 -0.211 0.000 0.992 828 D CA 1.263 55.176 54.000 -0.145 0.000 0.833 828 D CB -0.137 40.588 40.800 -0.125 0.000 0.954 828 D HN 0.151 nan 8.370 nan 0.000 0.455 829 V N 1.146 120.886 119.914 -0.289 0.000 2.295 829 V HA -0.214 4.020 4.120 0.190 0.000 0.246 829 V C 2.548 178.422 176.094 -0.366 0.000 1.049 829 V CA 1.116 63.126 62.300 -0.483 0.000 1.024 829 V CB -0.351 31.028 31.823 -0.739 0.000 0.648 829 V HN 0.181 nan 8.190 nan 0.000 0.447 830 I N 0.602 121.002 120.570 -0.283 0.000 2.163 830 I HA -0.241 4.044 4.170 0.190 0.000 0.243 830 I C 2.373 178.385 176.117 -0.173 0.000 1.085 830 I CA 1.574 62.734 61.300 -0.233 0.000 1.347 830 I CB -0.518 37.359 38.000 -0.204 0.000 1.044 830 I HN 0.382 nan 8.210 nan 0.000 0.408 831 N N 1.172 119.783 118.700 -0.147 0.000 2.142 831 N HA -0.115 4.739 4.740 0.190 0.000 0.186 831 N C 1.909 177.372 175.510 -0.078 0.000 1.023 831 N CA 1.568 54.556 53.050 -0.104 0.000 0.852 831 N CB -0.502 37.930 38.487 -0.092 0.000 0.998 831 N HN 0.352 nan 8.380 nan 0.000 0.424 832 A N 1.869 124.631 122.820 -0.097 0.000 1.858 832 A HA -0.104 4.330 4.320 0.190 0.000 0.216 832 A C 2.140 179.767 177.584 0.072 0.000 1.190 832 A CA 1.026 53.040 52.037 -0.038 0.000 0.617 832 A CB -0.531 18.389 19.000 -0.135 0.000 0.827 832 A HN 0.098 nan 8.150 nan 0.000 0.443 833 I N 0.040 120.626 120.570 0.027 0.000 2.208 833 I HA -0.218 4.067 4.170 0.190 0.000 0.245 833 I C 2.420 178.570 176.117 0.054 0.000 1.097 833 I CA 2.063 63.411 61.300 0.080 0.000 1.363 833 I CB -1.417 36.598 38.000 0.024 0.000 1.051 833 I HN 0.522 nan 8.210 nan 0.000 0.413 834 E N 1.007 121.198 120.200 -0.015 0.000 2.153 834 E HA -0.205 4.259 4.350 0.190 0.000 0.194 834 E C 1.582 178.191 176.600 0.016 0.000 0.988 834 E CA 1.176 57.565 56.400 -0.018 0.000 0.811 834 E CB -0.030 29.636 29.700 -0.057 0.000 0.746 834 E HN 0.382 nan 8.360 nan 0.000 0.466 835 Q N 0.350 120.168 119.800 0.029 0.000 2.217 835 Q HA 0.078 4.533 4.340 0.190 0.000 0.226 835 Q C -0.494 175.558 176.000 0.086 0.000 0.875 835 Q CA 0.482 56.312 55.803 0.045 0.000 0.974 835 Q CB 0.609 29.365 28.738 0.029 0.000 1.079 835 Q HN 0.386 nan 8.270 nan 0.000 0.463 836 D N -1.196 119.264 120.400 0.099 0.000 2.911 836 D HA -0.245 4.509 4.640 0.190 0.000 0.199 836 D C -0.066 176.310 176.300 0.126 0.000 1.041 836 D CA 0.623 54.686 54.000 0.105 0.000 1.013 836 D CB -1.443 39.405 40.800 0.080 0.000 1.093 836 D HN 0.431 nan 8.370 nan 0.000 0.431 837 Y N 2.223 122.548 120.300 0.042 0.000 2.497 837 Y HA 0.283 4.945 4.550 0.187 0.000 0.334 837 Y C 0.507 176.431 175.900 0.039 0.000 1.199 837 Y CA 0.414 58.543 58.100 0.047 0.000 1.425 837 Y CB 0.534 39.019 38.460 0.041 0.000 1.291 837 Y HN -0.155 nan 8.280 nan 0.000 0.562 838 R N 5.816 125.832 120.500 -0.808 0.000 2.725 838 R HA 0.366 4.821 4.340 0.190 0.000 0.277 838 R C -1.252 174.473 176.300 -0.958 0.000 0.987 838 R CA -1.208 54.492 56.100 -0.667 0.000 0.901 838 R CB 1.545 31.741 30.300 -0.173 0.000 1.207 838 R HN 0.837 nan 8.270 nan 0.000 0.463 839 L N 4.437 125.169 121.223 -0.819 0.000 2.559 839 L HA 0.063 4.518 4.340 0.190 0.000 0.282 839 L C -1.516 175.399 176.870 0.074 0.000 1.232 839 L CA -0.747 53.757 54.840 -0.561 0.000 0.885 839 L CB 0.015 41.325 42.059 -1.248 0.000 1.131 839 L HN 0.245 nan 8.230 nan 0.000 0.498 840 P HA 0.249 nan 4.420 nan 0.000 0.276 840 P C -2.679 174.705 177.300 0.141 0.000 1.261 840 P CA -1.937 61.268 63.100 0.175 0.000 0.800 840 P CB 0.062 31.890 31.700 0.213 0.000 1.066 841 P HA 0.236 nan 4.420 nan 0.000 0.271 841 P C -2.375 174.909 177.300 -0.026 0.000 1.216 841 P CA -1.164 61.742 63.100 -0.324 0.000 0.771 841 P CB -1.151 30.284 31.700 -0.442 0.000 0.864 842 P HA 0.198 nan 4.420 nan 0.000 0.271 842 P C -2.366 174.896 177.300 -0.064 0.000 1.244 842 P CA -1.322 61.695 63.100 -0.139 0.000 0.793 842 P CB -1.261 30.192 31.700 -0.413 0.000 0.984 843 P HA -0.061 nan 4.420 nan 0.000 0.262 843 P C -0.099 177.196 177.300 -0.008 0.000 1.182 843 P CA 0.990 64.085 63.100 -0.009 0.000 0.761 843 P CB -0.087 31.615 31.700 0.003 0.000 0.795 844 D N -1.353 119.044 120.400 -0.005 0.000 3.046 844 D HA -0.187 4.568 4.640 0.190 0.000 0.210 844 D C 0.082 176.382 176.300 -0.000 0.000 1.124 844 D CA 0.570 54.572 54.000 0.004 0.000 0.986 844 D CB -1.697 39.116 40.800 0.022 0.000 1.118 844 D HN 0.418 nan 8.370 nan 0.000 0.416 845 C N 2.258 121.546 119.300 -0.020 0.000 2.627 845 C HA 0.279 4.853 4.460 0.190 0.000 0.404 845 C C -1.820 173.167 174.990 -0.005 0.000 1.340 845 C CA -1.220 57.783 59.018 -0.024 0.000 1.758 845 C CB -0.171 27.541 27.740 -0.047 0.000 2.501 845 C HN 0.024 nan 8.230 nan 0.000 0.588 846 P HA 0.052 nan 4.420 nan 0.000 0.262 846 P C 0.873 178.189 177.300 0.027 0.000 1.182 846 P CA 0.598 63.704 63.100 0.010 0.000 0.761 846 P CB 0.449 32.153 31.700 0.006 0.000 0.795 847 T N 1.137 115.709 114.554 0.030 0.000 2.759 847 T HA -0.179 4.286 4.350 0.190 0.000 0.269 847 T C 1.838 176.566 174.700 0.046 0.000 1.042 847 T CA 2.156 64.289 62.100 0.056 0.000 1.140 847 T CB -0.620 68.273 68.868 0.042 0.000 0.864 847 T HN 0.602 nan 8.240 nan 0.000 0.455 848 S N 1.673 117.383 115.700 0.016 0.000 2.383 848 S HA -0.048 4.536 4.470 0.190 0.000 0.229 848 S C 2.046 176.632 174.600 -0.022 0.000 1.030 848 S CA 0.905 59.102 58.200 -0.006 0.000 1.002 848 S CB -0.785 62.410 63.200 -0.008 0.000 0.829 848 S HN 0.437 nan 8.310 nan 0.000 0.467 849 L N 0.691 121.909 121.223 -0.009 0.000 2.072 849 L HA -0.064 4.390 4.340 0.190 0.000 0.205 849 L C 3.006 179.845 176.870 -0.050 0.000 1.079 849 L CA 1.763 56.585 54.840 -0.030 0.000 0.752 849 L CB -0.751 41.296 42.059 -0.020 0.000 0.906 849 L HN 0.496 nan 8.230 nan 0.000 0.436 850 H N -0.295 118.723 119.070 -0.087 0.000 2.387 850 H HA -0.230 4.439 4.556 0.189 0.000 0.299 850 H C 2.264 177.501 175.328 -0.150 0.000 1.090 850 H CA 1.881 57.871 56.048 -0.098 0.000 1.332 850 H CB 0.425 30.172 29.762 -0.025 0.000 1.386 850 H HN 0.260 nan 8.280 nan 0.000 0.516 851 Q N 0.795 120.493 119.800 -0.170 0.000 2.084 851 Q HA -0.117 4.338 4.340 0.190 0.000 0.202 851 Q C 2.404 178.233 176.000 -0.285 0.000 0.978 851 Q CA 1.216 56.881 55.803 -0.229 0.000 0.844 851 Q CB -0.518 28.157 28.738 -0.104 0.000 0.898 851 Q HN 0.429 nan 8.270 nan 0.000 0.426 852 L N -0.302 120.782 121.223 -0.232 0.000 2.042 852 L HA -0.126 4.329 4.340 0.190 0.000 0.210 852 L C 2.034 178.653 176.870 -0.417 0.000 1.076 852 L CA 1.844 56.540 54.840 -0.240 0.000 0.749 852 L CB -0.556 41.422 42.059 -0.137 0.000 0.893 852 L HN 0.366 nan 8.230 nan 0.000 0.432 853 M N -1.360 117.889 119.600 -0.586 0.000 2.065 853 M HA -0.283 4.311 4.480 0.190 0.000 0.259 853 M C 2.201 177.648 176.300 -1.422 0.000 1.069 853 M CA 1.970 56.578 55.300 -1.152 0.000 1.110 853 M CB -0.581 31.303 32.600 -1.194 0.000 1.328 853 M HN 0.263 nan 8.290 nan 0.000 0.405 854 L N -0.224 120.451 121.223 -0.914 0.000 2.079 854 L HA -0.255 4.199 4.340 0.190 0.000 0.210 854 L C 1.989 178.649 176.870 -0.349 0.000 1.081 854 L CA 0.982 55.519 54.840 -0.505 0.000 0.752 854 L CB -0.913 40.936 42.059 -0.351 0.000 0.896 854 L HN 0.298 nan 8.230 nan 0.000 0.433 855 D N -0.407 119.783 120.400 -0.349 0.000 2.097 855 D HA -0.158 4.597 4.640 0.190 0.000 0.195 855 D C 2.276 178.441 176.300 -0.226 0.000 0.989 855 D CA 1.313 55.180 54.000 -0.221 0.000 0.827 855 D CB -0.417 40.267 40.800 -0.194 0.000 0.966 855 D HN 0.345 nan 8.370 nan 0.000 0.456 856 C N 0.302 119.378 119.300 -0.374 0.000 2.411 856 C HA -0.136 4.438 4.460 0.190 0.000 0.279 856 C C 1.679 176.534 174.990 -0.226 0.000 1.288 856 C CA 0.061 58.887 59.018 -0.321 0.000 1.764 856 C CB -0.963 26.517 27.740 -0.434 0.000 1.974 856 C HN 0.448 nan 8.230 nan 0.000 0.498 857 W N 1.115 122.142 121.300 -0.455 0.000 3.391 857 W HA 0.289 5.060 4.660 0.185 0.000 0.372 857 W C 0.600 176.973 176.519 -0.243 0.000 1.171 857 W CA -0.707 56.140 57.345 -0.830 0.000 1.862 857 W CB -1.419 27.415 29.460 -1.043 0.000 1.048 857 W HN 0.514 nan 8.180 nan 0.000 0.726 858 Q N 0.711 120.589 119.800 0.131 0.000 2.330 858 Q HA -0.050 4.404 4.340 0.190 0.000 0.279 858 Q C 1.644 177.839 176.000 0.325 0.000 1.024 858 Q CA 0.292 56.201 55.803 0.175 0.000 0.900 858 Q CB 1.185 29.977 28.738 0.090 0.000 1.221 858 Q HN -0.186 nan 8.270 nan 0.000 0.396 859 K N 1.813 122.371 120.400 0.263 0.000 2.057 859 K HA -0.152 4.282 4.320 0.190 0.000 0.207 859 K C 0.150 176.842 176.600 0.153 0.000 1.049 859 K CA 1.229 57.654 56.287 0.229 0.000 0.931 859 K CB -0.023 32.564 32.500 0.144 0.000 0.714 859 K HN 0.557 nan 8.250 nan 0.000 0.440 860 D N 0.361 120.834 120.400 0.121 0.000 2.338 860 D HA -0.013 4.741 4.640 0.190 0.000 0.255 860 D C 0.855 177.213 176.300 0.097 0.000 1.237 860 D CA -0.068 53.984 54.000 0.088 0.000 0.883 860 D CB 0.618 41.456 40.800 0.062 0.000 1.087 860 D HN 0.301 nan 8.370 nan 0.000 0.485 861 R N 3.275 123.831 120.500 0.092 0.000 2.127 861 R HA -0.160 4.294 4.340 0.190 0.000 0.238 861 R C 0.940 177.277 176.300 0.062 0.000 1.134 861 R CA 1.321 57.478 56.100 0.095 0.000 0.975 861 R CB -0.553 29.795 30.300 0.079 0.000 0.865 861 R HN 0.398 nan 8.270 nan 0.000 0.447 862 N N 0.691 119.419 118.700 0.046 0.000 2.453 862 N HA -0.038 4.816 4.740 0.190 0.000 0.183 862 N C 1.416 176.937 175.510 0.018 0.000 1.041 862 N CA 0.610 53.676 53.050 0.027 0.000 0.900 862 N CB 0.069 38.570 38.487 0.023 0.000 0.961 862 N HN 0.403 nan 8.380 nan 0.000 0.443 863 A N 0.892 123.728 122.820 0.026 0.000 2.178 863 A HA 0.099 4.533 4.320 0.190 0.000 0.211 863 A C 0.861 178.443 177.584 -0.003 0.000 1.157 863 A CA -0.007 52.038 52.037 0.013 0.000 0.780 863 A CB 0.174 19.187 19.000 0.022 0.000 0.828 863 A HN 0.138 nan 8.150 nan 0.000 0.476 864 R N 0.999 121.502 120.500 0.005 0.000 2.641 864 R HA 0.278 4.732 4.340 0.190 0.000 0.269 864 R C -2.434 173.819 176.300 -0.080 0.000 1.074 864 R CA -1.563 54.519 56.100 -0.030 0.000 1.133 864 R CB 0.021 30.326 30.300 0.008 0.000 1.029 864 R HN 0.202 nan 8.270 nan 0.000 0.488 865 P HA 0.063 nan 4.420 nan 0.000 0.271 865 P C -0.665 176.496 177.300 -0.232 0.000 1.216 865 P CA 0.082 63.093 63.100 -0.150 0.000 0.776 865 P CB 0.725 32.329 31.700 -0.159 0.000 0.881 866 R N 1.251 121.641 120.500 -0.184 0.000 2.583 866 R HA 0.270 4.724 4.340 0.190 0.000 0.268 866 R C 1.367 177.517 176.300 -0.249 0.000 1.101 866 R CA -0.451 55.521 56.100 -0.214 0.000 1.180 866 R CB 0.058 30.315 30.300 -0.071 0.000 1.128 866 R HN 0.402 nan 8.270 nan 0.000 0.568 867 F N 1.288 121.200 119.950 -0.065 0.000 2.216 867 F HA -0.080 4.557 4.527 0.183 0.000 0.300 867 F C -0.655 175.087 175.800 -0.095 0.000 1.085 867 F CA 0.973 58.902 58.000 -0.119 0.000 1.326 867 F CB -0.869 38.057 39.000 -0.123 0.000 1.027 867 F HN 0.460 nan 8.300 nan 0.000 0.497 868 P HA -0.193 nan 4.420 nan 0.000 0.216 868 P C 1.160 178.468 177.300 0.013 0.000 1.150 868 P CA 1.643 64.773 63.100 0.050 0.000 0.837 868 P CB -0.075 31.649 31.700 0.040 0.000 0.786 869 Q N -0.931 118.859 119.800 -0.017 0.000 2.123 869 Q HA -0.077 4.377 4.340 0.190 0.000 0.199 869 Q C 2.105 178.077 176.000 -0.047 0.000 0.966 869 Q CA 1.074 56.856 55.803 -0.036 0.000 0.845 869 Q CB -0.676 28.028 28.738 -0.057 0.000 0.907 869 Q HN 0.085 nan 8.270 nan 0.000 0.439 870 V N 0.250 120.120 119.914 -0.073 0.000 2.287 870 V HA -0.254 3.980 4.120 0.190 0.000 0.248 870 V C 2.213 178.290 176.094 -0.029 0.000 1.053 870 V CA 1.560 63.814 62.300 -0.077 0.000 1.027 870 V CB -0.507 31.215 31.823 -0.167 0.000 0.646 870 V HN 0.196 nan 8.190 nan 0.000 0.447 871 V N -0.115 119.794 119.914 -0.007 0.000 2.343 871 V HA -0.254 3.980 4.120 0.190 0.000 0.247 871 V C 2.564 178.663 176.094 0.009 0.000 1.051 871 V CA 2.331 64.636 62.300 0.009 0.000 1.036 871 V CB -0.778 31.060 31.823 0.024 0.000 0.654 871 V HN 0.562 nan 8.190 nan 0.000 0.451 872 S N 0.274 115.976 115.700 0.003 0.000 2.370 872 S HA -0.217 4.367 4.470 0.190 0.000 0.226 872 S C 2.222 176.821 174.600 -0.003 0.000 1.033 872 S CA 1.534 59.734 58.200 0.001 0.000 1.011 872 S CB -0.544 62.654 63.200 -0.003 0.000 0.852 872 S HN 0.671 nan 8.310 nan 0.000 0.457 873 A N 1.375 124.190 122.820 -0.009 0.000 1.877 873 A HA -0.001 4.433 4.320 0.190 0.000 0.216 873 A C 2.142 179.725 177.584 -0.001 0.000 1.186 873 A CA 1.201 53.231 52.037 -0.011 0.000 0.620 873 A CB -0.729 18.257 19.000 -0.023 0.000 0.822 873 A HN 0.450 nan 8.150 nan 0.000 0.443 874 L N -0.599 120.630 121.223 0.010 0.000 2.093 874 L HA -0.167 4.287 4.340 0.190 0.000 0.208 874 L C 2.075 178.953 176.870 0.014 0.000 1.085 874 L CA 1.278 56.131 54.840 0.021 0.000 0.755 874 L CB -0.641 41.444 42.059 0.043 0.000 0.904 874 L HN 0.275 nan 8.230 nan 0.000 0.435 875 D N -0.113 120.294 120.400 0.012 0.000 2.149 875 D HA -0.155 4.600 4.640 0.190 0.000 0.198 875 D C 2.379 178.682 176.300 0.005 0.000 0.990 875 D CA 0.982 54.987 54.000 0.009 0.000 0.839 875 D CB 0.032 40.837 40.800 0.008 0.000 0.948 875 D HN 0.067 nan 8.370 nan 0.000 0.460 876 K N 0.029 120.431 120.400 0.003 0.000 2.026 876 K HA -0.046 4.388 4.320 0.190 0.000 0.208 876 K C 2.417 179.018 176.600 0.002 0.000 1.048 876 K CA 0.804 57.092 56.287 0.001 0.000 0.929 876 K CB -0.509 31.989 32.500 -0.002 0.000 0.713 876 K HN 0.328 nan 8.250 nan 0.000 0.439 877 M N -0.199 119.402 119.600 0.002 0.000 2.080 877 M HA -0.124 4.471 4.480 0.190 0.000 0.260 877 M C 2.278 178.581 176.300 0.005 0.000 1.068 877 M CA 1.904 57.206 55.300 0.003 0.000 1.109 877 M CB -0.682 31.921 32.600 0.004 0.000 1.342 877 M HN 0.147 nan 8.290 nan 0.000 0.405 878 I N -0.658 119.916 120.570 0.006 0.000 2.226 878 I HA -0.300 3.984 4.170 0.190 0.000 0.245 878 I C 2.658 178.779 176.117 0.006 0.000 1.100 878 I CA 1.191 62.495 61.300 0.007 0.000 1.374 878 I CB -0.326 37.678 38.000 0.007 0.000 1.057 878 I HN 0.148 nan 8.210 nan 0.000 0.413 879 R N 0.150 120.653 120.500 0.004 0.000 2.235 879 R HA 0.074 4.529 4.340 0.190 0.000 0.213 879 R C 0.702 177.004 176.300 0.004 0.000 1.059 879 R CA 0.608 56.710 56.100 0.004 0.000 0.997 879 R CB -1.113 29.189 30.300 0.003 0.000 0.884 879 R HN 0.516 nan 8.270 nan 0.000 0.462 880 N N 0.455 119.157 118.700 0.004 0.000 2.757 880 N HA 0.167 5.021 4.740 0.190 0.000 0.296 880 N C -2.327 173.186 175.510 0.004 0.000 1.874 880 N CA -1.100 51.952 53.050 0.003 0.000 0.885 880 N CB 1.755 40.243 38.487 0.002 0.000 1.242 880 N HN 0.216 nan 8.380 nan 0.000 0.488 881 P HA -0.092 nan 4.420 nan 0.000 0.221 881 P C 1.396 178.701 177.300 0.008 0.000 1.150 881 P CA 0.707 63.812 63.100 0.008 0.000 0.800 881 P CB 0.408 32.114 31.700 0.010 0.000 0.787 882 A N 1.550 124.374 122.820 0.007 0.000 1.927 882 A HA -0.264 4.170 4.320 0.190 0.000 0.220 882 A C 2.489 180.076 177.584 0.006 0.000 1.185 882 A CA 2.863 54.903 52.037 0.006 0.000 0.639 882 A CB -1.754 17.249 19.000 0.005 0.000 0.820 882 A HN 0.430 nan 8.150 nan 0.000 0.451 883 S N -0.054 115.649 115.700 0.004 0.000 2.419 883 S HA -0.109 4.475 4.470 0.190 0.000 0.235 883 S C 1.620 176.223 174.600 0.005 0.000 1.019 883 S CA 1.555 59.757 58.200 0.004 0.000 0.982 883 S CB -0.721 62.480 63.200 0.002 0.000 0.789 883 S HN 0.481 nan 8.310 nan 0.000 0.490 884 L N 0.660 121.887 121.223 0.006 0.000 2.552 884 L HA 0.054 4.508 4.340 0.190 0.000 0.227 884 L C 2.582 179.457 176.870 0.009 0.000 1.146 884 L CA 0.424 55.268 54.840 0.007 0.000 0.858 884 L CB -0.434 41.630 42.059 0.008 0.000 0.969 884 L HN 0.226 nan 8.230 nan 0.000 0.451 885 K N 0.197 120.602 120.400 0.008 0.000 2.211 885 K HA 0.035 4.469 4.320 0.190 0.000 0.203 885 K C 0.862 177.467 176.600 0.007 0.000 1.050 885 K CA 0.533 56.825 56.287 0.008 0.000 0.945 885 K CB -0.544 31.960 32.500 0.007 0.000 0.732 885 K HN 0.262 nan 8.250 nan 0.000 0.451 886 I N 1.581 122.155 120.570 0.007 0.000 2.436 886 I HA 0.087 4.371 4.170 0.190 0.000 0.289 886 I C -0.242 175.880 176.117 0.008 0.000 1.083 886 I CA -0.044 61.261 61.300 0.007 0.000 1.372 886 I CB 0.616 38.620 38.000 0.008 0.000 1.408 886 I HN -0.115 nan 8.210 nan 0.000 0.516 887 V N 5.806 125.724 119.914 0.006 0.000 2.914 887 V HA 0.668 4.902 4.120 0.190 0.000 0.314 887 V C 0.452 176.546 176.094 0.001 0.000 1.084 887 V CA -0.851 61.450 62.300 0.003 0.000 0.963 887 V CB 1.857 33.681 31.823 0.001 0.000 1.025 887 V HN 0.833 nan 8.190 nan 0.000 0.432 888 A N 0.000 122.817 122.820 -0.006 0.000 2.254 888 A HA 0.000 4.434 4.320 0.190 0.000 0.244 888 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 888 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486