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 2vwx_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 0.000 176.590 176.600 -0.017 0.000 0.988 608 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 608 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 609 E N 4.286 124.476 120.200 -0.018 0.000 2.290 609 E HA 0.262 4.776 4.350 0.275 0.000 0.277 609 E C -0.898 175.687 176.600 -0.025 0.000 1.035 609 E CA -0.108 56.276 56.400 -0.025 0.000 0.873 609 E CB 0.591 30.271 29.700 -0.033 0.000 1.029 609 E HN 0.419 nan 8.360 nan 0.000 0.419 610 I N 3.941 124.490 120.570 -0.035 0.000 2.354 610 I HA 0.144 4.479 4.170 0.275 0.000 0.292 610 I C 0.102 176.114 176.117 -0.174 0.000 0.989 610 I CA -0.905 60.367 61.300 -0.046 0.000 1.188 610 I CB 1.410 39.420 38.000 0.018 0.000 1.342 610 I HN 0.516 nan 8.210 nan 0.000 0.457 611 D N 5.398 125.547 120.400 -0.419 0.000 2.472 611 D HA -0.064 4.741 4.640 0.275 0.000 0.248 611 D C 1.050 177.083 176.300 -0.445 0.000 1.174 611 D CA 0.427 54.069 54.000 -0.597 0.000 0.883 611 D CB 1.582 41.638 40.800 -1.240 0.000 1.149 611 D HN 0.369 nan 8.370 nan 0.000 0.488 612 V N 4.103 123.879 119.914 -0.230 0.000 2.688 612 V HA -0.260 4.025 4.120 0.275 0.000 0.256 612 V C 2.243 178.293 176.094 -0.074 0.000 1.084 612 V CA 2.640 64.873 62.300 -0.112 0.000 1.103 612 V CB -0.401 31.381 31.823 -0.069 0.000 0.688 612 V HN 0.714 nan 8.190 nan 0.000 0.480 613 S N -1.099 114.531 115.700 -0.117 0.000 2.507 613 S HA -0.138 4.497 4.470 0.275 0.000 0.235 613 S C 1.703 176.431 174.600 0.212 0.000 0.988 613 S CA 1.040 59.254 58.200 0.023 0.000 0.944 613 S CB -0.510 62.709 63.200 0.033 0.000 0.762 613 S HN 0.682 nan 8.310 nan 0.000 0.526 614 Y N 1.472 121.769 120.300 -0.005 0.000 2.511 614 Y HA 0.442 5.156 4.550 0.274 0.000 0.279 614 Y C 0.680 176.576 175.900 -0.008 0.000 1.157 614 Y CA -1.338 56.759 58.100 -0.006 0.000 1.300 614 Y CB -0.631 37.825 38.460 -0.006 0.000 1.052 614 Y HN 0.136 nan 8.280 nan 0.000 0.529 615 V N 0.282 120.276 119.914 0.135 0.000 2.459 615 V HA 0.432 4.717 4.120 0.275 0.000 0.295 615 V C -0.279 175.839 176.094 0.041 0.000 1.029 615 V CA -1.209 61.132 62.300 0.069 0.000 0.874 615 V CB 1.868 33.718 31.823 0.043 0.000 0.985 615 V HN -0.122 nan 8.190 nan 0.000 0.438 616 K N 5.771 126.184 120.400 0.022 0.000 2.463 616 K HA 0.635 5.119 4.320 0.275 0.000 0.255 616 K C -0.996 175.598 176.600 -0.009 0.000 0.942 616 K CA -0.441 55.850 56.287 0.007 0.000 0.814 616 K CB 1.290 33.791 32.500 0.002 0.000 1.122 616 K HN 0.656 nan 8.250 nan 0.000 0.425 617 I N 4.420 124.986 120.570 -0.008 0.000 2.371 617 I HA 0.264 4.599 4.170 0.275 0.000 0.290 617 I C 1.431 177.533 176.117 -0.025 0.000 1.028 617 I CA 0.055 61.345 61.300 -0.018 0.000 1.345 617 I CB 1.455 39.453 38.000 -0.004 0.000 1.407 617 I HN 0.842 nan 8.210 nan 0.000 0.501 618 E N 3.947 124.119 120.200 -0.046 0.000 2.162 618 E HA 0.122 4.637 4.350 0.275 0.000 0.193 618 E C 0.192 176.772 176.600 -0.034 0.000 0.953 618 E CA 0.350 56.722 56.400 -0.047 0.000 0.849 618 E CB 0.744 30.398 29.700 -0.077 0.000 0.810 618 E HN 0.606 nan 8.360 nan 0.000 0.470 619 E N 0.093 120.271 120.200 -0.037 0.000 2.380 619 E HA 0.191 4.706 4.350 0.275 0.000 0.281 619 E C -1.657 174.943 176.600 -0.000 0.000 0.999 619 E CA -0.386 56.005 56.400 -0.014 0.000 0.800 619 E CB 2.087 31.777 29.700 -0.016 0.000 1.228 619 E HN -0.173 nan 8.360 nan 0.000 0.436 620 V N 5.593 125.518 119.914 0.019 0.000 2.455 620 V HA 0.179 4.464 4.120 0.275 0.000 0.273 620 V C 1.066 177.189 176.094 0.048 0.000 1.045 620 V CA 0.189 62.510 62.300 0.035 0.000 0.976 620 V CB 0.697 32.542 31.823 0.037 0.000 0.993 620 V HN 0.644 nan 8.190 nan 0.000 0.475 621 I N 1.628 122.238 120.570 0.067 0.000 4.154 621 I HA 0.738 5.073 4.170 0.275 0.000 0.334 621 I C 0.669 176.841 176.117 0.091 0.000 1.371 621 I CA 0.148 61.503 61.300 0.091 0.000 1.110 621 I CB 0.694 38.776 38.000 0.138 0.000 1.085 621 I HN 0.637 nan 8.210 nan 0.000 0.398 622 G N 1.094 109.943 108.800 0.081 0.000 2.488 622 G HA2 0.709 4.834 3.960 0.275 0.000 0.301 622 G HA3 0.709 4.834 3.960 0.275 0.000 0.301 622 G C -2.136 172.806 174.900 0.070 0.000 1.339 622 G CA -0.193 44.953 45.100 0.076 0.000 0.803 622 G HN 0.351 nan 8.290 nan 0.000 0.482 623 A N -1.060 121.798 122.820 0.064 0.000 2.393 623 A HA 0.949 5.434 4.320 0.275 0.000 0.306 623 A C 0.232 177.851 177.584 0.058 0.000 1.050 623 A CA 0.259 52.333 52.037 0.061 0.000 0.724 623 A CB 1.617 20.647 19.000 0.050 0.000 1.248 623 A HN 1.985 nan 8.150 nan 0.000 0.424 624 G N -0.414 108.428 108.800 0.070 0.000 2.820 624 G HA2 0.482 4.607 3.960 0.275 0.000 0.291 624 G HA3 0.482 4.607 3.960 0.275 0.000 0.291 624 G C 0.519 175.424 174.900 0.009 0.000 1.323 624 G CA 0.239 45.376 45.100 0.062 0.000 1.055 624 G HN 0.836 nan 8.290 nan 0.000 0.520 625 E N -1.206 118.957 120.200 -0.062 0.000 2.130 625 E HA -0.137 4.378 4.350 0.275 0.000 0.196 625 E C 1.017 177.366 176.600 -0.418 0.000 0.998 625 E CA 1.498 57.711 56.400 -0.312 0.000 0.806 625 E CB -0.126 29.256 29.700 -0.531 0.000 0.738 625 E HN 0.370 nan 8.360 nan 0.000 0.459 626 F N -1.221 118.739 119.950 0.016 0.000 2.706 626 F HA 0.422 5.115 4.527 0.277 0.000 0.313 626 F C 0.785 176.441 175.800 -0.239 0.000 1.096 626 F CA 0.358 58.241 58.000 -0.196 0.000 1.219 626 F CB 1.773 40.568 39.000 -0.343 0.000 1.051 626 F HN 0.149 nan 8.300 nan 0.000 0.568 627 G N -0.387 108.464 108.800 0.085 0.000 2.360 627 G HA2 0.165 4.290 3.960 0.275 0.000 0.276 627 G HA3 0.165 4.290 3.960 0.275 0.000 0.276 627 G C -1.363 173.590 174.900 0.088 0.000 1.256 627 G CA -0.979 44.160 45.100 0.064 0.000 0.890 627 G HN -0.064 nan 8.290 nan 0.000 0.486 628 E N -0.996 119.250 120.200 0.077 0.000 2.349 628 E HA 0.505 5.020 4.350 0.275 0.000 0.262 628 E C -0.579 176.082 176.600 0.102 0.000 1.088 628 E CA -0.417 56.031 56.400 0.079 0.000 0.899 628 E CB 2.074 31.811 29.700 0.061 0.000 1.044 628 E HN 0.270 nan 8.360 nan 0.000 0.420 629 V N 2.348 122.319 119.914 0.095 0.000 2.495 629 V HA 0.300 4.585 4.120 0.275 0.000 0.298 629 V C -0.358 175.788 176.094 0.087 0.000 1.031 629 V CA -0.667 61.695 62.300 0.103 0.000 0.871 629 V CB 1.281 33.168 31.823 0.107 0.000 0.988 629 V HN 0.814 nan 8.190 nan 0.000 0.432 630 C N 4.060 123.406 119.300 0.076 0.000 2.779 630 C HA 0.676 5.301 4.460 0.275 0.000 0.314 630 C C 0.134 175.124 174.990 0.000 0.000 1.231 630 C CA -1.029 58.011 59.018 0.038 0.000 1.652 630 C CB 1.942 29.695 27.740 0.022 0.000 2.198 630 C HN 0.960 nan 8.230 nan 0.000 0.483 631 R N 0.551 120.996 120.500 -0.091 0.000 2.428 631 R HA 0.678 5.182 4.340 0.275 0.000 0.294 631 R C 0.050 176.220 176.300 -0.217 0.000 1.000 631 R CA 0.220 56.136 56.100 -0.306 0.000 0.960 631 R CB 1.135 31.124 30.300 -0.518 0.000 1.076 631 R HN 1.069 nan 8.270 nan 0.000 0.475 632 G N 2.049 110.708 108.800 -0.235 0.000 2.706 632 G HA2 0.417 4.542 3.960 0.275 0.000 0.307 632 G HA3 0.417 4.542 3.960 0.275 0.000 0.307 632 G C -1.574 173.256 174.900 -0.118 0.000 1.307 632 G CA -0.699 44.322 45.100 -0.131 0.000 0.790 632 G HN 0.380 nan 8.290 nan 0.000 0.503 633 R N -0.548 119.916 120.500 -0.059 0.000 2.621 633 R HA 0.605 5.109 4.340 0.275 0.000 0.292 633 R C -1.672 174.627 176.300 -0.002 0.000 0.969 633 R CA -0.813 55.267 56.100 -0.034 0.000 0.887 633 R CB 1.899 32.181 30.300 -0.029 0.000 1.180 633 R HN 0.440 nan 8.270 nan 0.000 0.450 634 L N 2.516 123.743 121.223 0.007 0.000 2.325 634 L HA 0.520 5.025 4.340 0.275 0.000 0.281 634 L C -1.008 175.864 176.870 0.003 0.000 1.004 634 L CA -0.548 54.310 54.840 0.030 0.000 0.823 634 L CB 1.239 43.319 42.059 0.035 0.000 1.236 634 L HN 0.426 nan 8.230 nan 0.000 0.415 635 K N 4.455 124.850 120.400 -0.008 0.000 2.579 635 K HA 0.864 5.349 4.320 0.275 0.000 0.250 635 K C -1.603 174.837 176.600 -0.266 0.000 0.952 635 K CA -0.083 56.149 56.287 -0.092 0.000 0.857 635 K CB 1.552 34.009 32.500 -0.071 0.000 1.123 635 K HN 0.708 nan 8.250 nan 0.000 0.433 636 A N 4.834 127.462 122.820 -0.320 0.000 2.355 636 A HA 0.747 5.232 4.320 0.275 0.000 0.324 636 A C -2.587 174.750 177.584 -0.412 0.000 1.117 636 A CA -2.026 49.651 52.037 -0.601 0.000 0.785 636 A CB 0.641 19.471 19.000 -0.284 0.000 1.254 636 A HN 0.614 nan 8.150 nan 0.000 0.453 637 P HA 0.234 nan 4.420 nan 0.000 0.262 637 P C 1.068 178.287 177.300 -0.135 0.000 1.182 637 P CA 2.167 65.131 63.100 -0.227 0.000 0.761 637 P CB 0.591 32.195 31.700 -0.160 0.000 0.795 638 G N 1.354 110.095 108.800 -0.098 0.000 2.205 638 G HA2 -0.233 3.892 3.960 0.275 0.000 0.261 638 G HA3 -0.233 3.892 3.960 0.275 0.000 0.261 638 G C 0.039 174.902 174.900 -0.060 0.000 0.980 638 G CA 0.091 45.152 45.100 -0.065 0.000 0.632 638 G HN 0.614 nan 8.290 nan 0.000 0.533 639 K N 0.188 120.541 120.400 -0.078 0.000 2.259 639 K HA 0.711 5.196 4.320 0.275 0.000 0.249 639 K C 0.202 176.764 176.600 -0.063 0.000 0.942 639 K CA -0.600 55.650 56.287 -0.063 0.000 0.816 639 K CB 2.028 34.490 32.500 -0.063 0.000 1.155 639 K HN 0.521 nan 8.250 nan 0.000 0.428 640 K N 0.956 121.330 120.400 -0.044 0.000 2.258 640 K HA 0.147 4.632 4.320 0.275 0.000 0.264 640 K C 0.482 177.059 176.600 -0.037 0.000 1.007 640 K CA -0.599 55.666 56.287 -0.037 0.000 0.941 640 K CB 0.615 33.100 32.500 -0.025 0.000 0.966 640 K HN 0.783 nan 8.250 nan 0.000 0.480 641 E N 0.723 120.903 120.200 -0.034 0.000 2.415 641 E HA 0.104 4.619 4.350 0.275 0.000 0.262 641 E C -0.259 176.332 176.600 -0.015 0.000 1.038 641 E CA -0.032 56.350 56.400 -0.028 0.000 0.921 641 E CB 0.535 30.220 29.700 -0.025 0.000 0.950 641 E HN 0.687 nan 8.360 nan 0.000 0.438 642 S N 2.653 118.348 115.700 -0.008 0.000 2.627 642 S HA 0.343 4.978 4.470 0.275 0.000 0.283 642 S C -0.726 173.877 174.600 0.006 0.000 1.127 642 S CA -1.116 57.087 58.200 0.005 0.000 0.863 642 S CB 1.344 64.551 63.200 0.011 0.000 1.121 642 S HN 0.613 nan 8.310 nan 0.000 0.479 643 C N 2.747 122.060 119.300 0.022 0.000 2.527 643 C HA 0.798 5.423 4.460 0.275 0.000 0.396 643 C C 0.165 175.184 174.990 0.048 0.000 1.289 643 C CA 0.268 59.289 59.018 0.005 0.000 2.047 643 C CB -0.865 26.910 27.740 0.060 0.000 2.568 643 C HN 0.935 nan 8.230 nan 0.000 0.573 644 V N 3.579 123.487 119.914 -0.009 0.000 2.962 644 V HA 0.934 5.219 4.120 0.275 0.000 0.313 644 V C -0.048 176.070 176.094 0.040 0.000 1.099 644 V CA -0.702 61.633 62.300 0.058 0.000 0.971 644 V CB 1.265 33.110 31.823 0.037 0.000 1.028 644 V HN 1.176 nan 8.190 nan 0.000 0.430 645 A N 3.365 126.289 122.820 0.174 0.000 2.310 645 A HA 0.905 5.390 4.320 0.275 0.000 0.299 645 A C -0.443 177.197 177.584 0.094 0.000 1.147 645 A CA -0.618 51.523 52.037 0.173 0.000 0.818 645 A CB 0.364 19.523 19.000 0.264 0.000 1.096 645 A HN 0.933 nan 8.150 nan 0.000 0.495 646 I N 1.809 122.425 120.570 0.077 0.000 2.478 646 I HA 0.287 4.622 4.170 0.275 0.000 0.287 646 I C -0.181 175.998 176.117 0.104 0.000 1.042 646 I CA -0.365 60.979 61.300 0.074 0.000 1.067 646 I CB 2.075 40.105 38.000 0.050 0.000 1.233 646 I HN 0.602 nan 8.210 nan 0.000 0.431 647 K N 4.174 124.657 120.400 0.138 0.000 2.156 647 K HA 0.563 5.048 4.320 0.275 0.000 0.271 647 K C -0.239 176.545 176.600 0.307 0.000 0.995 647 K CA -0.464 55.960 56.287 0.227 0.000 0.890 647 K CB 1.775 34.428 32.500 0.254 0.000 1.073 647 K HN 0.687 nan 8.250 nan 0.000 0.454 648 T N 0.092 114.774 114.554 0.214 0.000 2.885 648 T HA 0.544 5.059 4.350 0.275 0.000 0.285 648 T C -0.871 173.720 174.700 -0.182 0.000 1.019 648 T CA -0.988 61.156 62.100 0.074 0.000 1.010 648 T CB 1.204 70.089 68.868 0.028 0.000 1.022 648 T HN 0.315 nan 8.240 nan 0.000 0.466 649 L N 2.237 123.197 121.223 -0.437 0.000 2.343 649 L HA 0.580 5.084 4.340 0.275 0.000 0.278 649 L C -0.192 176.505 176.870 -0.289 0.000 0.996 649 L CA -0.389 54.048 54.840 -0.671 0.000 0.831 649 L CB 1.119 42.398 42.059 -1.300 0.000 1.232 649 L HN 0.738 nan 8.230 nan 0.000 0.413 650 K N 2.616 122.946 120.400 -0.116 0.000 2.632 650 K HA 0.634 5.119 4.320 0.275 0.000 0.267 650 K C 0.243 176.902 176.600 0.097 0.000 1.028 650 K CA -0.604 55.687 56.287 0.008 0.000 1.045 650 K CB 0.256 32.783 32.500 0.045 0.000 1.400 650 K HN 0.726 nan 8.250 nan 0.000 0.522 651 G N -1.090 107.756 108.800 0.077 0.000 2.614 651 G HA2 0.318 4.443 3.960 0.275 0.000 0.239 651 G HA3 0.318 4.443 3.960 0.275 0.000 0.239 651 G C 0.681 175.619 174.900 0.064 0.000 1.240 651 G CA 0.377 45.516 45.100 0.064 0.000 0.842 651 G HN 0.714 nan 8.290 nan 0.000 0.584 652 G N -0.970 107.831 108.800 0.001 0.000 2.176 652 G HA2 -0.225 3.900 3.960 0.275 0.000 0.232 652 G HA3 -0.225 3.900 3.960 0.275 0.000 0.232 652 G C 0.133 174.877 174.900 -0.259 0.000 0.986 652 G CA 0.466 45.484 45.100 -0.136 0.000 0.643 652 G HN 0.722 nan 8.290 nan 0.000 0.522 653 Y N 1.367 121.653 120.300 -0.023 0.000 2.403 653 Y HA 0.589 5.304 4.550 0.275 0.000 0.323 653 Y C 1.454 177.340 175.900 -0.024 0.000 1.226 653 Y CA 0.070 58.163 58.100 -0.013 0.000 1.235 653 Y CB 1.122 39.558 38.460 -0.040 0.000 1.248 653 Y HN 0.252 nan 8.280 nan 0.000 0.489 654 T N -2.162 112.475 114.554 0.139 0.000 2.828 654 T HA 0.073 4.588 4.350 0.275 0.000 0.290 654 T C 0.972 175.702 174.700 0.048 0.000 1.019 654 T CA -0.694 61.449 62.100 0.071 0.000 1.031 654 T CB 0.918 69.826 68.868 0.066 0.000 1.001 654 T HN 0.645 nan 8.240 nan 0.000 0.531 655 E N 0.153 120.366 120.200 0.023 0.000 2.153 655 E HA -0.134 4.381 4.350 0.275 0.000 0.194 655 E C 2.452 179.049 176.600 -0.004 0.000 0.988 655 E CA 0.679 57.081 56.400 0.003 0.000 0.811 655 E CB -0.186 29.515 29.700 0.001 0.000 0.746 655 E HN 0.557 nan 8.360 nan 0.000 0.466 656 R N 0.481 120.989 120.500 0.013 0.000 2.092 656 R HA -0.089 4.416 4.340 0.275 0.000 0.231 656 R C 2.260 178.557 176.300 -0.004 0.000 1.119 656 R CA 1.700 57.809 56.100 0.015 0.000 0.970 656 R CB -0.458 29.865 30.300 0.038 0.000 0.864 656 R HN 0.407 nan 8.270 nan 0.000 0.440 657 Q N -0.681 119.121 119.800 0.003 0.000 2.119 657 Q HA -0.033 4.472 4.340 0.275 0.000 0.201 657 Q C 2.482 178.268 176.000 -0.356 0.000 0.972 657 Q CA 1.767 57.506 55.803 -0.106 0.000 0.847 657 Q CB -0.319 28.485 28.738 0.109 0.000 0.903 657 Q HN 0.360 nan 8.270 nan 0.000 0.433 658 R N 0.590 120.973 120.500 -0.196 0.000 2.091 658 R HA -0.213 4.292 4.340 0.275 0.000 0.238 658 R C 2.552 178.799 176.300 -0.088 0.000 1.136 658 R CA 1.864 57.865 56.100 -0.165 0.000 0.959 658 R CB -0.124 30.127 30.300 -0.083 0.000 0.856 658 R HN 0.161 nan 8.270 nan 0.000 0.437 659 R N 0.895 121.353 120.500 -0.071 0.000 2.075 659 R HA -0.128 4.377 4.340 0.275 0.000 0.232 659 R C 1.926 178.194 176.300 -0.054 0.000 1.126 659 R CA 1.769 57.842 56.100 -0.045 0.000 0.963 659 R CB -1.127 29.156 30.300 -0.028 0.000 0.858 659 R HN 0.391 nan 8.270 nan 0.000 0.435 660 E N -0.440 119.715 120.200 -0.075 0.000 2.072 660 E HA -0.088 4.427 4.350 0.275 0.000 0.191 660 E C 1.672 178.233 176.600 -0.064 0.000 0.985 660 E CA 1.374 57.752 56.400 -0.038 0.000 0.801 660 E CB -0.454 29.275 29.700 0.049 0.000 0.750 660 E HN 0.574 nan 8.360 nan 0.000 0.452 661 F N 0.571 120.258 119.950 -0.439 0.000 2.069 661 F HA -0.135 4.556 4.527 0.273 0.000 0.298 661 F C 1.798 177.498 175.800 -0.166 0.000 1.113 661 F CA 1.595 59.360 58.000 -0.393 0.000 1.214 661 F CB -0.270 38.354 39.000 -0.626 0.000 0.978 661 F HN 0.038 nan 8.300 nan 0.000 0.474 662 L N 0.143 121.312 121.223 -0.090 0.000 2.291 662 L HA -0.144 4.361 4.340 0.275 0.000 0.214 662 L C 2.652 179.434 176.870 -0.148 0.000 1.120 662 L CA 1.029 55.780 54.840 -0.149 0.000 0.799 662 L CB -0.857 41.186 42.059 -0.027 0.000 0.925 662 L HN 0.352 nan 8.230 nan 0.000 0.446 663 S N -0.486 115.151 115.700 -0.105 0.000 2.400 663 S HA -0.289 4.346 4.470 0.275 0.000 0.232 663 S C 1.808 176.356 174.600 -0.087 0.000 1.025 663 S CA 1.531 59.684 58.200 -0.078 0.000 0.993 663 S CB -0.302 62.874 63.200 -0.039 0.000 0.808 663 S HN 0.552 nan 8.310 nan 0.000 0.478 664 E N 1.598 121.734 120.200 -0.107 0.000 2.077 664 E HA -0.120 4.395 4.350 0.275 0.000 0.193 664 E C 2.199 178.733 176.600 -0.109 0.000 0.989 664 E CA 1.053 57.413 56.400 -0.066 0.000 0.800 664 E CB -0.561 29.085 29.700 -0.089 0.000 0.746 664 E HN 0.692 nan 8.360 nan 0.000 0.452 665 A N 0.494 123.208 122.820 -0.177 0.000 1.877 665 A HA -0.190 4.295 4.320 0.275 0.000 0.216 665 A C 2.389 179.870 177.584 -0.172 0.000 1.186 665 A CA 1.910 53.847 52.037 -0.166 0.000 0.620 665 A CB -0.719 18.181 19.000 -0.167 0.000 0.822 665 A HN 0.299 nan 8.150 nan 0.000 0.443 666 S N -0.162 115.444 115.700 -0.158 0.000 2.370 666 S HA -0.162 4.473 4.470 0.275 0.000 0.226 666 S C 1.806 176.254 174.600 -0.253 0.000 1.033 666 S CA 1.689 59.787 58.200 -0.169 0.000 1.011 666 S CB -0.519 62.606 63.200 -0.125 0.000 0.852 666 S HN 0.543 nan 8.310 nan 0.000 0.457 667 I N 1.135 121.548 120.570 -0.260 0.000 2.233 667 I HA -0.169 4.166 4.170 0.275 0.000 0.243 667 I C 2.440 178.118 176.117 -0.732 0.000 1.093 667 I CA 1.102 62.142 61.300 -0.435 0.000 1.380 667 I CB -0.355 37.525 38.000 -0.200 0.000 1.067 667 I HN 0.254 nan 8.210 nan 0.000 0.413 668 M N 0.398 119.701 119.600 -0.495 0.000 2.144 668 M HA -0.169 4.476 4.480 0.275 0.000 0.260 668 M C 2.247 178.301 176.300 -0.410 0.000 1.067 668 M CA 2.020 57.036 55.300 -0.475 0.000 1.095 668 M CB -0.903 31.567 32.600 -0.217 0.000 1.365 668 M HN 0.400 nan 8.290 nan 0.000 0.406 669 G N -0.551 108.043 108.800 -0.342 0.000 2.559 669 G HA2 -0.171 3.954 3.960 0.275 0.000 0.216 669 G HA3 -0.171 3.954 3.960 0.275 0.000 0.216 669 G C 1.315 176.032 174.900 -0.305 0.000 1.126 669 G CA 0.239 45.187 45.100 -0.253 0.000 0.778 669 G HN 0.519 nan 8.290 nan 0.000 0.543 670 Q N -0.827 118.644 119.800 -0.549 0.000 2.435 670 Q HA 0.175 4.680 4.340 0.275 0.000 0.207 670 Q C -0.141 175.622 176.000 -0.394 0.000 0.956 670 Q CA 0.157 55.617 55.803 -0.572 0.000 0.917 670 Q CB 0.171 28.385 28.738 -0.873 0.000 0.997 670 Q HN 0.563 nan 8.270 nan 0.000 0.497 671 F N -0.004 119.876 119.950 -0.117 0.000 2.507 671 F HA 0.434 5.122 4.527 0.269 0.000 0.327 671 F C 0.053 175.819 175.800 -0.058 0.000 1.068 671 F CA -1.153 56.840 58.000 -0.011 0.000 0.965 671 F CB 1.606 40.548 39.000 -0.097 0.000 1.192 671 F HN -0.197 nan 8.300 nan 0.000 0.476 672 E N 2.552 122.843 120.200 0.153 0.000 2.378 672 E HA 0.203 4.718 4.350 0.275 0.000 0.282 672 E C -1.848 174.626 176.600 -0.210 0.000 0.910 672 E CA -0.495 55.892 56.400 -0.022 0.000 0.816 672 E CB 1.035 30.747 29.700 0.021 0.000 1.359 672 E HN 0.732 nan 8.360 nan 0.000 0.397 673 H N 4.572 123.401 119.070 -0.402 0.000 3.112 673 H HA 0.200 4.923 4.556 0.278 0.000 0.347 673 H C -2.456 172.708 175.328 -0.275 0.000 1.188 673 H CA -1.439 54.312 56.048 -0.495 0.000 1.240 673 H CB 2.211 31.335 29.762 -1.063 0.000 1.920 673 H HN 0.322 nan 8.280 nan 0.000 0.535 674 P HA -0.013 nan 4.420 nan 0.000 0.228 674 P C -0.016 177.265 177.300 -0.032 0.000 1.151 674 P CA 0.926 63.912 63.100 -0.189 0.000 0.770 674 P CB 0.283 31.836 31.700 -0.244 0.000 0.786 675 N N -0.649 118.169 118.700 0.197 0.000 2.273 675 N HA 0.150 5.055 4.740 0.275 0.000 0.231 675 N C -0.365 175.196 175.510 0.085 0.000 1.134 675 N CA -0.064 53.078 53.050 0.154 0.000 0.856 675 N CB 0.379 38.969 38.487 0.171 0.000 1.068 675 N HN 0.030 nan 8.380 nan 0.000 0.510 676 I N 1.101 121.712 120.570 0.068 0.000 2.498 676 I HA 0.290 4.625 4.170 0.275 0.000 0.290 676 I C 0.112 176.270 176.117 0.068 0.000 1.032 676 I CA -1.135 60.199 61.300 0.056 0.000 1.073 676 I CB 1.750 39.715 38.000 -0.059 0.000 1.251 676 I HN 0.067 nan 8.210 nan 0.000 0.426 677 I N 5.822 126.475 120.570 0.139 0.000 2.826 677 I HA -0.057 4.278 4.170 0.275 0.000 0.295 677 I C 0.735 176.882 176.117 0.049 0.000 1.213 677 I CA 0.220 61.579 61.300 0.097 0.000 1.436 677 I CB 0.290 38.380 38.000 0.149 0.000 1.348 677 I HN 0.638 nan 8.210 nan 0.000 0.570 678 R N 6.986 127.498 120.500 0.019 0.000 2.265 678 R HA 0.306 4.811 4.340 0.275 0.000 0.314 678 R C -0.958 175.339 176.300 -0.005 0.000 1.053 678 R CA -0.788 55.309 56.100 -0.004 0.000 0.931 678 R CB 1.004 31.298 30.300 -0.010 0.000 1.024 678 R HN 0.630 nan 8.270 nan 0.000 0.457 679 L N 4.256 125.461 121.223 -0.029 0.000 2.331 679 L HA 0.134 4.639 4.340 0.275 0.000 0.278 679 L C 0.724 177.581 176.870 -0.022 0.000 1.106 679 L CA 0.545 55.365 54.840 -0.034 0.000 0.824 679 L CB 1.212 43.229 42.059 -0.071 0.000 1.142 679 L HN 0.749 nan 8.230 nan 0.000 0.443 680 E N 3.475 123.671 120.200 -0.007 0.000 2.166 680 E HA 0.310 4.825 4.350 0.275 0.000 0.192 680 E C 0.606 177.206 176.600 0.001 0.000 0.967 680 E CA 0.759 57.161 56.400 0.003 0.000 0.840 680 E CB 0.497 30.209 29.700 0.019 0.000 0.795 680 E HN 0.862 nan 8.360 nan 0.000 0.470 681 G N -0.020 108.776 108.800 -0.006 0.000 2.317 681 G HA2 0.328 4.453 3.960 0.275 0.000 0.293 681 G HA3 0.328 4.453 3.960 0.275 0.000 0.293 681 G C -1.359 173.533 174.900 -0.014 0.000 1.287 681 G CA -0.261 44.833 45.100 -0.010 0.000 0.850 681 G HN 0.144 nan 8.290 nan 0.000 0.515 682 V N -2.895 117.010 119.914 -0.014 0.000 3.040 682 V HA 0.913 5.198 4.120 0.275 0.000 0.312 682 V C -0.684 175.409 176.094 -0.003 0.000 1.115 682 V CA -1.136 61.159 62.300 -0.008 0.000 0.998 682 V CB 1.747 33.558 31.823 -0.021 0.000 1.042 682 V HN 1.096 nan 8.190 nan 0.000 0.433 683 V N 2.718 122.640 119.914 0.014 0.000 2.376 683 V HA 0.536 4.821 4.120 0.275 0.000 0.287 683 V C 0.931 177.032 176.094 0.012 0.000 1.015 683 V CA 0.589 62.890 62.300 0.001 0.000 0.834 683 V CB 1.079 32.901 31.823 -0.001 0.000 1.001 683 V HN 1.214 nan 8.190 nan 0.000 0.428 684 T N -0.273 114.279 114.554 -0.005 0.000 3.004 684 T HA 0.132 4.647 4.350 0.275 0.000 0.266 684 T C 0.668 175.359 174.700 -0.014 0.000 0.986 684 T CA 0.044 62.143 62.100 -0.002 0.000 0.902 684 T CB -0.203 68.664 68.868 -0.003 0.000 1.118 684 T HN 0.492 nan 8.240 nan 0.000 0.522 685 N N 1.446 120.132 118.700 -0.024 0.000 2.279 685 N HA 0.384 5.289 4.740 0.275 0.000 0.226 685 N C -0.397 175.097 175.510 -0.028 0.000 1.126 685 N CA -0.305 52.729 53.050 -0.027 0.000 0.846 685 N CB 0.661 39.128 38.487 -0.034 0.000 1.050 685 N HN 0.307 nan 8.380 nan 0.000 0.502 686 S N -0.008 115.677 115.700 -0.024 0.000 2.587 686 S HA 0.465 5.100 4.470 0.275 0.000 0.269 686 S C -2.034 172.554 174.600 -0.020 0.000 1.154 686 S CA -0.798 57.387 58.200 -0.024 0.000 0.824 686 S CB 0.927 64.109 63.200 -0.031 0.000 1.118 686 S HN -0.146 nan 8.310 nan 0.000 0.462 687 M N 3.571 123.160 119.600 -0.019 0.000 2.364 687 M HA 0.501 5.145 4.480 0.275 0.000 0.334 687 M C -2.331 173.960 176.300 -0.015 0.000 1.107 687 M CA -2.064 53.224 55.300 -0.020 0.000 0.988 687 M CB 0.929 33.519 32.600 -0.017 0.000 1.673 687 M HN 0.633 nan 8.290 nan 0.000 0.441 688 P HA 0.340 nan 4.420 nan 0.000 0.276 688 P C -0.599 176.686 177.300 -0.025 0.000 1.244 688 P CA -0.481 62.600 63.100 -0.031 0.000 0.801 688 P CB 0.772 32.455 31.700 -0.029 0.000 1.006 689 V N 2.458 122.340 119.914 -0.054 0.000 2.715 689 V HA 0.173 4.458 4.120 0.275 0.000 0.299 689 V C 0.772 176.917 176.094 0.085 0.000 1.054 689 V CA 0.425 62.725 62.300 0.001 0.000 1.077 689 V CB 0.007 31.812 31.823 -0.031 0.000 0.972 689 V HN 0.527 nan 8.190 nan 0.000 0.484 690 M N 5.195 124.888 119.600 0.156 0.000 2.501 690 M HA 0.605 5.249 4.480 0.275 0.000 0.293 690 M C -1.301 175.091 176.300 0.154 0.000 1.192 690 M CA -0.392 55.022 55.300 0.190 0.000 0.886 690 M CB 2.709 35.365 32.600 0.093 0.000 1.710 690 M HN 0.338 nan 8.290 nan 0.000 0.457 691 I N 2.955 123.594 120.570 0.115 0.000 2.436 691 I HA 0.449 4.784 4.170 0.275 0.000 0.289 691 I C -1.378 174.750 176.117 0.018 0.000 1.010 691 I CA -0.789 60.502 61.300 -0.015 0.000 1.098 691 I CB 1.688 39.575 38.000 -0.188 0.000 1.266 691 I HN 0.425 nan 8.210 nan 0.000 0.434 692 L N 6.155 127.385 121.223 0.012 0.000 2.322 692 L HA 0.656 5.161 4.340 0.275 0.000 0.281 692 L C 0.340 177.223 176.870 0.022 0.000 1.014 692 L CA -0.091 54.766 54.840 0.028 0.000 0.815 692 L CB 1.899 43.977 42.059 0.031 0.000 1.247 692 L HN 0.689 nan 8.230 nan 0.000 0.421 693 T N -1.707 112.874 114.554 0.044 0.000 2.887 693 T HA 0.576 5.091 4.350 0.275 0.000 0.292 693 T C -0.403 174.341 174.700 0.073 0.000 1.087 693 T CA -1.040 61.088 62.100 0.047 0.000 1.009 693 T CB 1.404 70.303 68.868 0.052 0.000 1.203 693 T HN 0.635 nan 8.240 nan 0.000 0.518 694 E N 0.530 120.767 120.200 0.062 0.000 2.459 694 E HA 0.148 4.663 4.350 0.275 0.000 0.264 694 E C -1.125 175.562 176.600 0.144 0.000 1.055 694 E CA -0.677 55.771 56.400 0.081 0.000 0.957 694 E CB 0.224 29.947 29.700 0.038 0.000 0.952 694 E HN 0.499 nan 8.360 nan 0.000 0.448 695 F N 2.934 122.880 119.950 -0.006 0.000 2.408 695 F HA 0.312 5.004 4.527 0.275 0.000 0.344 695 F C -0.605 175.183 175.800 -0.019 0.000 1.112 695 F CA -1.311 56.685 58.000 -0.006 0.000 1.096 695 F CB 1.282 40.281 39.000 -0.003 0.000 1.129 695 F HN 0.367 nan 8.300 nan 0.000 0.486 696 M N 6.187 125.383 119.600 -0.674 0.000 2.060 696 M HA 0.145 4.790 4.480 0.275 0.000 0.342 696 M C 1.118 176.852 176.300 -0.944 0.000 1.031 696 M CA -0.141 54.804 55.300 -0.591 0.000 0.981 696 M CB 0.820 33.231 32.600 -0.315 0.000 1.376 696 M HN 0.776 nan 8.290 nan 0.000 0.397 697 E N 2.569 122.252 120.200 -0.862 0.000 2.160 697 E HA -0.198 4.317 4.350 0.275 0.000 0.195 697 E C 0.399 176.771 176.600 -0.380 0.000 0.991 697 E CA 1.314 57.305 56.400 -0.681 0.000 0.810 697 E CB 0.457 30.016 29.700 -0.235 0.000 0.742 697 E HN 0.578 nan 8.360 nan 0.000 0.466 698 N N -0.054 118.404 118.700 -0.403 0.000 2.270 698 N HA 0.074 4.979 4.740 0.275 0.000 0.198 698 N C 0.728 176.066 175.510 -0.288 0.000 1.117 698 N CA 0.764 53.575 53.050 -0.399 0.000 0.845 698 N CB 0.901 38.816 38.487 -0.953 0.000 0.980 698 N HN 0.287 nan 8.380 nan 0.000 0.486 699 G N 1.133 109.786 108.800 -0.246 0.000 2.569 699 G HA2 -0.264 3.861 3.960 0.275 0.000 0.259 699 G HA3 -0.264 3.861 3.960 0.275 0.000 0.259 699 G C -0.158 174.692 174.900 -0.083 0.000 1.263 699 G CA -0.135 44.897 45.100 -0.113 0.000 0.928 699 G HN 0.477 nan 8.290 nan 0.000 0.572 700 A N -0.840 121.982 122.820 0.002 0.000 2.440 700 A HA 0.609 5.094 4.320 0.275 0.000 0.251 700 A C 1.490 179.124 177.584 0.084 0.000 1.089 700 A CA 0.704 52.756 52.037 0.026 0.000 0.779 700 A CB 0.946 19.971 19.000 0.042 0.000 1.022 700 A HN 2.006 nan 8.150 nan 0.000 0.492 701 L N 1.872 123.138 121.223 0.071 0.000 2.083 701 L HA -0.130 4.375 4.340 0.275 0.000 0.209 701 L C 2.143 179.128 176.870 0.191 0.000 1.083 701 L CA 2.843 57.768 54.840 0.142 0.000 0.752 701 L CB -0.660 41.443 42.059 0.075 0.000 0.899 701 L HN 0.897 nan 8.230 nan 0.000 0.433 702 D N -1.100 119.383 120.400 0.140 0.000 2.097 702 D HA -0.207 4.598 4.640 0.275 0.000 0.195 702 D C 1.893 178.290 176.300 0.162 0.000 0.989 702 D CA 1.792 55.880 54.000 0.146 0.000 0.827 702 D CB -0.757 40.129 40.800 0.142 0.000 0.966 702 D HN 0.532 nan 8.370 nan 0.000 0.456 703 S N -0.044 115.753 115.700 0.162 0.000 2.383 703 S HA -0.136 4.499 4.470 0.275 0.000 0.227 703 S C 2.029 176.754 174.600 0.209 0.000 1.026 703 S CA 0.558 58.854 58.200 0.160 0.000 0.981 703 S CB -1.106 62.176 63.200 0.137 0.000 0.818 703 S HN 0.273 nan 8.310 nan 0.000 0.472 704 F N 2.522 122.530 119.950 0.097 0.000 2.134 704 F HA 0.112 4.803 4.527 0.272 0.000 0.299 704 F C 1.879 177.799 175.800 0.199 0.000 1.097 704 F CA 0.954 59.032 58.000 0.130 0.000 1.264 704 F CB -0.399 38.668 39.000 0.111 0.000 1.001 704 F HN 0.131 nan 8.300 nan 0.000 0.479 705 L N -0.412 120.918 121.223 0.178 0.000 2.109 705 L HA -0.124 4.381 4.340 0.275 0.000 0.207 705 L C 2.653 179.621 176.870 0.164 0.000 1.086 705 L CA 0.963 55.909 54.840 0.177 0.000 0.760 705 L CB -0.564 41.607 42.059 0.187 0.000 0.910 705 L HN 0.012 nan 8.230 nan 0.000 0.437 706 R N -0.217 120.355 120.500 0.120 0.000 2.081 706 R HA -0.192 4.313 4.340 0.275 0.000 0.235 706 R C 2.210 178.506 176.300 -0.006 0.000 1.131 706 R CA 1.231 57.377 56.100 0.076 0.000 0.960 706 R CB -0.489 29.862 30.300 0.084 0.000 0.856 706 R HN 0.176 nan 8.270 nan 0.000 0.436 707 L N 1.337 122.546 121.223 -0.024 0.000 2.079 707 L HA -0.127 4.377 4.340 0.275 0.000 0.210 707 L C 0.639 177.401 176.870 -0.179 0.000 1.081 707 L CA 1.790 56.585 54.840 -0.075 0.000 0.752 707 L CB -0.160 41.874 42.059 -0.041 0.000 0.896 707 L HN 0.111 nan 8.230 nan 0.000 0.433 708 N N 0.243 118.784 118.700 -0.265 0.000 2.458 708 N HA 0.037 4.942 4.740 0.275 0.000 0.274 708 N C -0.602 174.623 175.510 -0.475 0.000 1.242 708 N CA -0.150 52.631 53.050 -0.449 0.000 0.904 708 N CB -0.116 37.932 38.487 -0.731 0.000 1.206 708 N HN 0.294 nan 8.380 nan 0.000 0.510 709 D N 0.081 120.236 120.400 -0.409 0.000 2.450 709 D HA 0.134 4.939 4.640 0.275 0.000 0.247 709 D C 1.375 177.092 176.300 -0.971 0.000 1.162 709 D CA 1.078 54.688 54.000 -0.650 0.000 0.879 709 D CB 0.364 40.964 40.800 -0.333 0.000 1.163 709 D HN 0.478 nan 8.370 nan 0.000 0.472 710 G N 3.650 111.307 108.800 -1.906 0.000 2.166 710 G HA2 -0.358 3.767 3.960 0.275 0.000 0.260 710 G HA3 -0.358 3.767 3.960 0.275 0.000 0.260 710 G C 0.814 175.352 174.900 -0.602 0.000 0.986 710 G CA 0.769 45.210 45.100 -1.100 0.000 0.683 710 G HN 0.607 nan 8.290 nan 0.000 0.527 711 Q N -1.396 118.021 119.800 -0.638 0.000 2.247 711 Q HA 0.423 4.927 4.340 0.275 0.000 0.211 711 Q C 0.254 175.992 176.000 -0.436 0.000 0.861 711 Q CA -0.002 55.494 55.803 -0.511 0.000 0.949 711 Q CB 0.594 28.930 28.738 -0.670 0.000 1.115 711 Q HN 0.587 nan 8.270 nan 0.000 0.507 712 F N 0.639 120.688 119.950 0.165 0.000 2.492 712 F HA 0.303 4.994 4.527 0.274 0.000 0.327 712 F C 0.929 176.841 175.800 0.188 0.000 1.079 712 F CA -1.335 56.771 58.000 0.175 0.000 0.967 712 F CB 1.496 40.608 39.000 0.187 0.000 1.169 712 F HN -0.164 nan 8.300 nan 0.000 0.472 713 T N -1.364 113.373 114.554 0.304 0.000 2.788 713 T HA 0.158 4.673 4.350 0.275 0.000 0.287 713 T C 1.078 175.868 174.700 0.149 0.000 1.007 713 T CA -0.804 61.405 62.100 0.182 0.000 1.005 713 T CB 1.226 70.165 68.868 0.120 0.000 1.012 713 T HN 0.359 nan 8.240 nan 0.000 0.530 714 V N 1.088 121.061 119.914 0.098 0.000 2.332 714 V HA -0.139 4.145 4.120 0.275 0.000 0.248 714 V C 2.615 178.731 176.094 0.037 0.000 1.055 714 V CA 1.427 63.761 62.300 0.056 0.000 1.038 714 V CB -0.822 31.024 31.823 0.039 0.000 0.651 714 V HN 0.772 nan 8.190 nan 0.000 0.450 715 I N -0.292 120.303 120.570 0.042 0.000 2.286 715 I HA -0.249 4.086 4.170 0.275 0.000 0.248 715 I C 2.564 178.693 176.117 0.020 0.000 1.115 715 I CA 1.618 62.935 61.300 0.027 0.000 1.392 715 I CB -0.977 37.040 38.000 0.027 0.000 1.065 715 I HN 0.478 nan 8.210 nan 0.000 0.418 716 Q N 0.323 120.144 119.800 0.036 0.000 2.050 716 Q HA -0.171 4.334 4.340 0.275 0.000 0.202 716 Q C 2.439 178.422 176.000 -0.027 0.000 0.980 716 Q CA 1.278 57.082 55.803 0.002 0.000 0.840 716 Q CB -0.117 28.639 28.738 0.030 0.000 0.898 716 Q HN 0.469 nan 8.270 nan 0.000 0.424 717 L N -0.053 121.165 121.223 -0.008 0.000 2.042 717 L HA -0.202 4.303 4.340 0.275 0.000 0.210 717 L C 2.366 179.209 176.870 -0.044 0.000 1.076 717 L CA 0.818 55.623 54.840 -0.059 0.000 0.749 717 L CB -0.526 41.469 42.059 -0.107 0.000 0.893 717 L HN 0.106 nan 8.230 nan 0.000 0.432 718 V N 0.172 120.075 119.914 -0.019 0.000 2.427 718 V HA -0.187 4.098 4.120 0.275 0.000 0.248 718 V C 2.610 178.709 176.094 0.009 0.000 1.051 718 V CA 1.917 64.217 62.300 -0.000 0.000 1.048 718 V CB -1.112 30.715 31.823 0.007 0.000 0.666 718 V HN 0.574 nan 8.190 nan 0.000 0.456 719 G N -0.693 108.104 108.800 -0.004 0.000 2.422 719 G HA2 -0.262 3.863 3.960 0.275 0.000 0.218 719 G HA3 -0.262 3.863 3.960 0.275 0.000 0.218 719 G C 1.608 176.503 174.900 -0.008 0.000 1.146 719 G CA 1.046 46.142 45.100 -0.007 0.000 0.769 719 G HN 0.423 nan 8.290 nan 0.000 0.547 720 M N -0.070 119.515 119.600 -0.026 0.000 2.067 720 M HA 0.035 4.680 4.480 0.275 0.000 0.260 720 M C 2.587 178.901 176.300 0.024 0.000 1.069 720 M CA 1.196 56.482 55.300 -0.024 0.000 1.117 720 M CB -0.491 32.079 32.600 -0.049 0.000 1.334 720 M HN 0.123 nan 8.290 nan 0.000 0.407 721 L N -0.643 120.603 121.223 0.039 0.000 2.079 721 L HA -0.232 4.273 4.340 0.275 0.000 0.210 721 L C 2.826 179.817 176.870 0.202 0.000 1.081 721 L CA 1.043 55.961 54.840 0.130 0.000 0.752 721 L CB -0.749 41.369 42.059 0.098 0.000 0.896 721 L HN 0.338 nan 8.230 nan 0.000 0.433 722 R N 0.572 121.137 120.500 0.107 0.000 2.075 722 R HA -0.110 4.395 4.340 0.275 0.000 0.232 722 R C 2.156 178.496 176.300 0.065 0.000 1.126 722 R CA 1.603 57.750 56.100 0.079 0.000 0.963 722 R CB -0.719 29.607 30.300 0.044 0.000 0.858 722 R HN 0.388 nan 8.270 nan 0.000 0.435 723 G N 1.139 109.971 108.800 0.053 0.000 2.421 723 G HA2 -0.219 3.906 3.960 0.275 0.000 0.216 723 G HA3 -0.219 3.906 3.960 0.275 0.000 0.216 723 G C 1.701 176.633 174.900 0.054 0.000 1.171 723 G CA 0.827 45.953 45.100 0.044 0.000 0.775 723 G HN 0.312 nan 8.290 nan 0.000 0.543 724 I N 1.468 122.091 120.570 0.088 0.000 2.179 724 I HA -0.186 4.148 4.170 0.275 0.000 0.242 724 I C 3.265 179.416 176.117 0.057 0.000 1.088 724 I CA 1.126 62.493 61.300 0.111 0.000 1.357 724 I CB -0.211 37.921 38.000 0.220 0.000 1.051 724 I HN 0.234 nan 8.210 nan 0.000 0.409 725 A N -0.517 122.346 122.820 0.071 0.000 1.969 725 A HA -0.206 4.278 4.320 0.275 0.000 0.218 725 A C 2.469 179.967 177.584 -0.144 0.000 1.169 725 A CA 2.039 53.968 52.037 -0.180 0.000 0.635 725 A CB -0.649 18.223 19.000 -0.214 0.000 0.810 725 A HN 0.402 nan 8.150 nan 0.000 0.445 726 S N -0.548 115.130 115.700 -0.037 0.000 2.371 726 S HA 0.007 4.642 4.470 0.275 0.000 0.224 726 S C 2.076 176.602 174.600 -0.124 0.000 1.029 726 S CA 1.581 59.791 58.200 0.016 0.000 0.978 726 S CB -0.668 62.613 63.200 0.134 0.000 0.833 726 S HN 0.664 nan 8.310 nan 0.000 0.466 727 G N 1.825 110.530 108.800 -0.159 0.000 2.476 727 G HA2 -0.206 3.918 3.960 0.275 0.000 0.218 727 G HA3 -0.206 3.918 3.960 0.275 0.000 0.218 727 G C 1.468 176.158 174.900 -0.350 0.000 1.164 727 G CA 1.207 46.103 45.100 -0.340 0.000 0.768 727 G HN 0.424 nan 8.290 nan 0.000 0.560 728 M N -0.022 119.321 119.600 -0.428 0.000 2.132 728 M HA 0.090 4.735 4.480 0.275 0.000 0.263 728 M C 2.374 178.269 176.300 -0.675 0.000 1.065 728 M CA 0.860 55.710 55.300 -0.750 0.000 1.122 728 M CB -1.122 30.555 32.600 -1.538 0.000 1.365 728 M HN 0.283 nan 8.290 nan 0.000 0.411 729 R N -0.613 119.633 120.500 -0.424 0.000 2.113 729 R HA -0.260 4.245 4.340 0.275 0.000 0.244 729 R C 2.328 178.579 176.300 -0.081 0.000 1.142 729 R CA 2.166 58.210 56.100 -0.093 0.000 0.953 729 R CB -0.580 29.726 30.300 0.009 0.000 0.860 729 R HN 0.374 nan 8.270 nan 0.000 0.438 730 Y N 0.834 120.957 120.300 -0.295 0.000 2.163 730 Y HA -0.154 4.559 4.550 0.271 0.000 0.288 730 Y C 1.914 177.651 175.900 -0.271 0.000 1.136 730 Y CA 1.679 59.603 58.100 -0.293 0.000 1.147 730 Y CB -0.261 37.828 38.460 -0.618 0.000 0.987 730 Y HN 0.044 nan 8.280 nan 0.000 0.509 731 L N -0.133 120.916 121.223 -0.289 0.000 2.046 731 L HA -0.232 4.273 4.340 0.275 0.000 0.208 731 L C 2.795 179.575 176.870 -0.150 0.000 1.077 731 L CA 1.238 55.897 54.840 -0.301 0.000 0.747 731 L CB -0.997 41.012 42.059 -0.083 0.000 0.896 731 L HN 0.373 nan 8.230 nan 0.000 0.432 732 A N -0.185 122.580 122.820 -0.092 0.000 1.933 732 A HA -0.244 4.241 4.320 0.275 0.000 0.218 732 A C 2.176 179.750 177.584 -0.016 0.000 1.175 732 A CA 1.786 53.837 52.037 0.024 0.000 0.628 732 A CB -0.431 18.662 19.000 0.154 0.000 0.814 732 A HN 0.384 nan 8.150 nan 0.000 0.444 733 E N -0.283 119.864 120.200 -0.087 0.000 2.110 733 E HA -0.139 4.376 4.350 0.275 0.000 0.193 733 E C 1.651 178.173 176.600 -0.130 0.000 0.988 733 E CA 1.326 57.668 56.400 -0.097 0.000 0.804 733 E CB -0.242 29.386 29.700 -0.120 0.000 0.745 733 E HN 0.443 nan 8.360 nan 0.000 0.458 734 M N 0.170 119.628 119.600 -0.236 0.000 2.628 734 M HA 0.117 4.762 4.480 0.275 0.000 0.232 734 M C 0.324 176.635 176.300 0.019 0.000 1.128 734 M CA 0.488 55.696 55.300 -0.153 0.000 1.040 734 M CB -0.577 31.846 32.600 -0.295 0.000 1.608 734 M HN -0.021 nan 8.290 nan 0.000 0.507 735 S N 0.226 115.942 115.700 0.027 0.000 3.641 735 S HA -0.215 4.420 4.470 0.275 0.000 0.346 735 S C -0.288 174.395 174.600 0.138 0.000 1.074 735 S CA 0.577 58.821 58.200 0.074 0.000 1.026 735 S CB -2.227 61.010 63.200 0.062 0.000 0.908 735 S HN 0.655 nan 8.310 nan 0.000 0.479 736 Y N 1.092 121.410 120.300 0.030 0.000 2.331 736 Y HA 0.540 5.251 4.550 0.270 0.000 0.338 736 Y C -0.154 175.804 175.900 0.097 0.000 0.976 736 Y CA -0.804 57.352 58.100 0.092 0.000 1.137 736 Y CB 0.990 39.528 38.460 0.130 0.000 1.172 736 Y HN 0.055 nan 8.280 nan 0.000 0.478 737 V N 6.929 126.616 119.914 -0.378 0.000 2.383 737 V HA 0.048 4.332 4.120 0.275 0.000 0.275 737 V C 1.154 177.014 176.094 -0.391 0.000 1.036 737 V CA -0.361 61.821 62.300 -0.197 0.000 0.889 737 V CB 0.897 32.695 31.823 -0.041 0.000 0.985 737 V HN 0.925 nan 8.190 nan 0.000 0.459 738 H N 5.477 124.504 119.070 -0.072 0.000 2.299 738 H HA -0.046 4.650 4.556 0.233 0.000 0.302 738 H C 1.602 176.919 175.328 -0.018 0.000 1.078 738 H CA 2.218 58.295 56.048 0.050 0.000 1.323 738 H CB 0.371 30.205 29.762 0.121 0.000 1.381 738 H HN 0.745 nan 8.280 nan 0.000 0.498 739 R N -0.996 119.660 120.500 0.259 0.000 3.749 739 R HA -0.189 4.316 4.340 0.275 0.000 0.476 739 R C -0.234 176.293 176.300 0.379 0.000 0.814 739 R CA 1.384 57.627 56.100 0.238 0.000 1.494 739 R CB -1.526 28.705 30.300 -0.114 0.000 2.164 739 R HN 0.340 nan 8.270 nan 0.000 0.473 740 D N 0.381 121.075 120.400 0.491 0.000 2.908 740 D HA 0.164 4.969 4.640 0.275 0.000 0.361 740 D C -1.048 175.360 176.300 0.181 0.000 1.416 740 D CA -0.455 53.735 54.000 0.316 0.000 0.796 740 D CB 0.424 41.349 40.800 0.209 0.000 1.185 740 D HN 0.060 nan 8.370 nan 0.000 0.451 741 L N 1.668 122.951 121.223 0.100 0.000 2.433 741 L HA 0.621 5.126 4.340 0.275 0.000 0.275 741 L C -0.611 176.227 176.870 -0.053 0.000 1.128 741 L CA 0.179 54.919 54.840 -0.166 0.000 0.875 741 L CB 0.138 42.169 42.059 -0.047 0.000 1.171 741 L HN 0.192 nan 8.230 nan 0.000 0.463 742 A N 4.027 126.734 122.820 -0.188 0.000 2.604 742 A HA 0.704 5.189 4.320 0.275 0.000 0.295 742 A C 0.530 178.057 177.584 -0.096 0.000 1.067 742 A CA -0.164 51.705 52.037 -0.280 0.000 0.683 742 A CB 0.698 19.112 19.000 -0.977 0.000 1.281 742 A HN 1.006 nan 8.150 nan 0.000 0.407 743 A N 1.227 124.089 122.820 0.070 0.000 1.940 743 A HA -0.169 4.316 4.320 0.275 0.000 0.219 743 A C 1.976 179.567 177.584 0.011 0.000 1.176 743 A CA 2.030 54.104 52.037 0.061 0.000 0.631 743 A CB -0.637 18.441 19.000 0.130 0.000 0.814 743 A HN 1.126 nan 8.150 nan 0.000 0.446 744 R N -0.773 119.713 120.500 -0.024 0.000 2.200 744 R HA -0.090 4.415 4.340 0.275 0.000 0.234 744 R C 0.501 176.765 176.300 -0.060 0.000 1.127 744 R CA 1.645 57.722 56.100 -0.039 0.000 0.989 744 R CB -0.532 29.721 30.300 -0.078 0.000 0.869 744 R HN 0.347 nan 8.270 nan 0.000 0.459 745 N N 0.405 119.047 118.700 -0.095 0.000 2.270 745 N HA 0.143 5.048 4.740 0.275 0.000 0.198 745 N C -0.628 174.839 175.510 -0.072 0.000 1.117 745 N CA 0.169 53.170 53.050 -0.083 0.000 0.845 745 N CB 0.503 38.933 38.487 -0.095 0.000 0.980 745 N HN 0.137 nan 8.380 nan 0.000 0.486 746 I N 1.684 122.223 120.570 -0.052 0.000 2.336 746 I HA 0.319 4.654 4.170 0.275 0.000 0.292 746 I C 0.284 176.378 176.117 -0.038 0.000 0.991 746 I CA -0.636 60.639 61.300 -0.040 0.000 1.227 746 I CB 1.092 39.077 38.000 -0.025 0.000 1.366 746 I HN -0.218 nan 8.210 nan 0.000 0.466 747 L N 6.198 127.391 121.223 -0.050 0.000 2.334 747 L HA 0.673 5.178 4.340 0.275 0.000 0.275 747 L C -0.449 176.341 176.870 -0.134 0.000 1.036 747 L CA -0.936 53.852 54.840 -0.087 0.000 0.807 747 L CB 2.087 44.100 42.059 -0.077 0.000 1.231 747 L HN 0.201 nan 8.230 nan 0.000 0.438 748 V N 1.356 121.136 119.914 -0.223 0.000 2.531 748 V HA 0.340 4.624 4.120 0.275 0.000 0.301 748 V C -0.295 175.580 176.094 -0.364 0.000 1.034 748 V CA -0.914 61.201 62.300 -0.309 0.000 0.865 748 V CB 1.630 33.155 31.823 -0.498 0.000 0.995 748 V HN 0.895 nan 8.190 nan 0.000 0.424 749 N N 2.805 121.334 118.700 -0.285 0.000 2.476 749 N HA 0.226 5.131 4.740 0.275 0.000 0.287 749 N C 0.969 176.332 175.510 -0.245 0.000 1.262 749 N CA -0.259 52.633 53.050 -0.263 0.000 0.980 749 N CB 0.603 38.983 38.487 -0.179 0.000 1.163 749 N HN 0.323 nan 8.380 nan 0.000 0.592 750 S N -0.897 114.704 115.700 -0.165 0.000 2.447 750 S HA -0.035 4.600 4.470 0.275 0.000 0.233 750 S C 0.734 175.291 174.600 -0.071 0.000 1.006 750 S CA 0.588 58.729 58.200 -0.099 0.000 0.957 750 S CB -0.449 62.726 63.200 -0.041 0.000 0.773 750 S HN 0.562 nan 8.310 nan 0.000 0.507 751 N N 0.983 119.633 118.700 -0.083 0.000 2.314 751 N HA 0.291 5.195 4.740 0.275 0.000 0.200 751 N C 0.269 175.723 175.510 -0.094 0.000 1.135 751 N CA 0.077 53.088 53.050 -0.065 0.000 0.835 751 N CB 0.068 38.523 38.487 -0.053 0.000 0.989 751 N HN 0.290 nan 8.380 nan 0.000 0.478 752 L N -1.335 119.801 121.223 -0.144 0.000 4.759 752 L HA -0.206 4.299 4.340 0.275 0.000 0.419 752 L C -0.473 176.307 176.870 -0.150 0.000 1.093 752 L CA 0.047 54.777 54.840 -0.184 0.000 1.037 752 L CB -2.097 39.846 42.059 -0.194 0.000 2.095 752 L HN -0.122 nan 8.230 nan 0.000 0.739 753 V N 0.247 120.085 119.914 -0.126 0.000 2.521 753 V HA 0.033 4.318 4.120 0.275 0.000 0.286 753 V C 0.916 176.948 176.094 -0.104 0.000 1.034 753 V CA 0.057 62.299 62.300 -0.096 0.000 1.045 753 V CB 1.179 32.954 31.823 -0.080 0.000 0.974 753 V HN 0.316 nan 8.190 nan 0.000 0.480 754 C N 6.486 125.744 119.300 -0.071 0.000 2.330 754 C HA 0.561 5.186 4.460 0.275 0.000 0.344 754 C C 0.376 175.348 174.990 -0.030 0.000 1.273 754 C CA -0.958 58.025 59.018 -0.058 0.000 1.879 754 C CB -0.054 27.666 27.740 -0.034 0.000 2.376 754 C HN 0.860 nan 8.230 nan 0.000 0.534 755 K N 2.351 122.733 120.400 -0.030 0.000 2.422 755 K HA 0.563 5.048 4.320 0.275 0.000 0.251 755 K C -1.176 175.432 176.600 0.014 0.000 0.933 755 K CA -0.642 55.645 56.287 0.001 0.000 0.798 755 K CB 1.995 34.498 32.500 0.005 0.000 1.238 755 K HN 0.379 nan 8.250 nan 0.000 0.428 756 V N 2.356 122.294 119.914 0.040 0.000 2.572 756 V HA 0.106 4.391 4.120 0.275 0.000 0.291 756 V C 0.456 176.628 176.094 0.129 0.000 1.039 756 V CA 0.050 62.372 62.300 0.036 0.000 1.055 756 V CB 0.778 32.626 31.823 0.042 0.000 0.969 756 V HN 0.983 nan 8.190 nan 0.000 0.482 757 S N 2.424 118.124 115.700 0.000 0.000 2.740 757 S HA 0.737 5.372 4.470 0.275 0.000 0.300 757 S C -0.723 173.723 174.600 -0.257 0.000 1.147 757 S CA -0.521 57.668 58.200 -0.019 0.000 0.871 757 S CB 1.987 65.211 63.200 0.040 0.000 1.173 757 S HN 0.864 nan 8.310 nan 0.000 0.510 758 D N -0.390 119.862 120.400 -0.246 0.000 4.260 758 D HA -0.102 4.703 4.640 0.275 0.000 0.245 758 D C -1.760 174.185 176.300 -0.592 0.000 1.060 758 D CA 0.448 54.296 54.000 -0.255 0.000 1.146 758 D CB -1.514 39.214 40.800 -0.120 0.000 0.837 758 D HN 0.485 nan 8.370 nan 0.000 0.390 759 F N 1.268 121.202 119.950 -0.027 0.000 2.520 759 F HA 0.798 5.509 4.527 0.306 0.000 0.322 759 F C 1.239 177.025 175.800 -0.023 0.000 1.103 759 F CA 0.383 58.368 58.000 -0.025 0.000 0.926 759 F CB 2.657 41.644 39.000 -0.021 0.000 1.154 759 F HN 0.372 nan 8.300 nan 0.000 0.453 760 G N 2.476 111.384 108.800 0.180 0.000 2.498 760 G HA2 0.376 4.501 3.960 0.275 0.000 0.301 760 G HA3 0.376 4.501 3.960 0.275 0.000 0.301 760 G C -1.152 173.756 174.900 0.014 0.000 1.577 760 G CA -0.762 44.373 45.100 0.059 0.000 0.868 760 G HN 0.636 nan 8.290 nan 0.000 0.599 761 L N 0.943 122.160 121.223 -0.011 0.000 2.808 761 L HA 0.255 4.760 4.340 0.275 0.000 0.246 761 L C 1.022 177.812 176.870 -0.134 0.000 1.153 761 L CA -0.033 54.769 54.840 -0.063 0.000 0.956 761 L CB 0.619 42.683 42.059 0.008 0.000 1.270 761 L HN 0.427 nan 8.230 nan 0.000 0.528 762 S N 0.888 116.496 115.700 -0.153 0.000 2.549 762 S HA 0.273 4.908 4.470 0.275 0.000 0.279 762 S C 0.409 174.846 174.600 -0.271 0.000 1.321 762 S CA -0.588 57.522 58.200 -0.150 0.000 1.054 762 S CB 0.650 63.794 63.200 -0.094 0.000 0.899 762 S HN 0.166 nan 8.310 nan 0.000 0.497 763 R N 1.443 121.833 120.500 -0.183 0.000 2.698 763 R HA 0.123 4.628 4.340 0.275 0.000 0.266 763 R C -0.133 176.053 176.300 -0.190 0.000 1.026 763 R CA 0.281 56.273 56.100 -0.182 0.000 1.102 763 R CB 0.034 30.313 30.300 -0.036 0.000 0.978 763 R HN 0.527 nan 8.270 nan 0.000 0.436 764 F N 0.400 120.315 119.950 -0.058 0.000 2.490 764 F HA -0.039 4.463 4.527 -0.043 0.000 0.336 764 F C 2.261 178.068 175.800 0.011 0.000 1.178 764 F CA -0.012 57.970 58.000 -0.030 0.000 1.301 764 F CB 0.218 39.203 39.000 -0.025 0.000 1.175 764 F HN 0.385 nan 8.300 nan 0.000 0.593 765 L N 1.102 122.467 121.223 0.238 0.000 2.079 765 L HA -0.214 4.291 4.340 0.275 0.000 0.210 765 L C 1.873 178.816 176.870 0.122 0.000 1.081 765 L CA 2.395 57.318 54.840 0.137 0.000 0.752 765 L CB -1.434 40.690 42.059 0.108 0.000 0.896 765 L HN 0.721 nan 8.230 nan 0.000 0.433 766 E N -0.317 119.968 120.200 0.141 0.000 2.265 766 E HA -0.159 4.356 4.350 0.275 0.000 0.196 766 E C 2.069 178.742 176.600 0.121 0.000 0.996 766 E CA 1.247 57.712 56.400 0.107 0.000 0.832 766 E CB -0.168 29.583 29.700 0.085 0.000 0.756 766 E HN 0.858 nan 8.360 nan 0.000 0.491 767 E N 0.010 120.307 120.200 0.160 0.000 2.318 767 E HA 0.019 4.534 4.350 0.275 0.000 0.193 767 E C 0.605 177.262 176.600 0.095 0.000 0.998 767 E CA 0.056 56.543 56.400 0.144 0.000 0.859 767 E CB 0.189 29.994 29.700 0.175 0.000 0.812 767 E HN 0.174 nan 8.360 nan 0.000 0.492 768 N N 0.875 119.625 118.700 0.082 0.000 2.531 768 N HA 0.048 4.953 4.740 0.275 0.000 0.301 768 N C -0.080 175.461 175.510 0.051 0.000 1.310 768 N CA -0.135 52.950 53.050 0.059 0.000 0.949 768 N CB 0.262 38.780 38.487 0.051 0.000 1.111 768 N HN -0.041 nan 8.380 nan 0.000 0.565 769 S N -0.253 115.472 115.700 0.042 0.000 2.558 769 S HA -0.070 4.565 4.470 0.275 0.000 0.293 769 S C 1.503 176.125 174.600 0.036 0.000 1.292 769 S CA 0.149 58.370 58.200 0.035 0.000 1.063 769 S CB 0.110 63.328 63.200 0.030 0.000 0.831 769 S HN 0.590 nan 8.310 nan 0.000 0.499 770 S N 2.150 117.869 115.700 0.032 0.000 2.465 770 S HA -0.271 4.364 4.470 0.275 0.000 0.263 770 S C 0.455 175.070 174.600 0.025 0.000 1.135 770 S CA 1.837 60.053 58.200 0.027 0.000 1.118 770 S CB -0.957 62.257 63.200 0.023 0.000 0.994 770 S HN 0.869 nan 8.310 nan 0.000 0.455 780 G N -0.128 108.737 108.800 0.108 0.000 2.693 780 G HA2 0.158 4.283 3.960 0.275 0.000 0.226 780 G HA3 0.158 4.283 3.960 0.275 0.000 0.226 780 G C -0.327 174.740 174.900 0.278 0.000 1.354 780 G CA 0.081 45.276 45.100 0.158 0.000 0.873 780 G HN 0.955 nan 8.290 nan 0.000 0.562 781 K N -0.814 119.689 120.400 0.171 0.000 2.118 781 K HA 0.611 5.096 4.320 0.275 0.000 0.264 781 K C 0.983 177.494 176.600 -0.149 0.000 1.000 781 K CA -0.331 55.998 56.287 0.070 0.000 0.929 781 K CB 1.239 33.751 32.500 0.020 0.000 1.021 781 K HN 0.633 nan 8.250 nan 0.000 0.463 782 I N 4.267 124.593 120.570 -0.406 0.000 2.668 782 I HA 0.050 4.385 4.170 0.275 0.000 0.285 782 I C -1.582 174.331 176.117 -0.340 0.000 1.168 782 I CA -1.303 59.514 61.300 -0.804 0.000 1.424 782 I CB 0.610 38.333 38.000 -0.461 0.000 1.377 782 I HN 0.457 nan 8.210 nan 0.000 0.560 783 P HA 0.075 nan 4.420 nan 0.000 0.260 783 P C 0.912 178.322 177.300 0.183 0.000 1.651 783 P CA -0.171 62.967 63.100 0.064 0.000 1.139 783 P CB 0.316 32.077 31.700 0.101 0.000 1.756 784 I N 2.896 123.511 120.570 0.075 0.000 2.151 784 I HA -0.244 4.091 4.170 0.275 0.000 0.243 784 I C 2.226 178.334 176.117 -0.016 0.000 1.080 784 I CA 1.694 62.983 61.300 -0.019 0.000 1.339 784 I CB -1.023 36.925 38.000 -0.086 0.000 1.039 784 I HN 0.315 nan 8.210 nan 0.000 0.409 785 R N -0.737 119.765 120.500 0.004 0.000 2.241 785 R HA -0.157 4.348 4.340 0.275 0.000 0.224 785 R C 1.904 178.072 176.300 -0.221 0.000 1.101 785 R CA 1.028 56.983 56.100 -0.242 0.000 0.995 785 R CB -0.148 29.843 30.300 -0.515 0.000 0.870 785 R HN 0.496 nan 8.270 nan 0.000 0.463 786 W N 0.273 121.649 121.300 0.126 0.000 3.177 786 W HA 0.186 5.049 4.660 0.338 0.000 0.309 786 W C -0.093 176.581 176.519 0.259 0.000 1.224 786 W CA -0.087 57.390 57.345 0.219 0.000 1.718 786 W CB 0.506 30.073 29.460 0.179 0.000 1.078 786 W HN -0.131 nan 8.180 nan 0.000 0.618 787 T N 1.144 115.848 114.554 0.250 0.000 2.829 787 T HA 0.536 5.051 4.350 0.275 0.000 0.282 787 T C 0.278 174.722 174.700 -0.426 0.000 0.990 787 T CA -0.404 61.730 62.100 0.057 0.000 1.028 787 T CB 2.206 71.094 68.868 0.034 0.000 0.951 787 T HN -0.060 nan 8.240 nan 0.000 0.460 788 A N 4.709 127.178 122.820 -0.586 0.000 2.445 788 A HA 0.408 4.893 4.320 0.275 0.000 0.242 788 A C -0.996 176.069 177.584 -0.864 0.000 1.075 788 A CA -1.186 50.151 52.037 -1.167 0.000 0.777 788 A CB -0.072 18.631 19.000 -0.494 0.000 1.013 788 A HN 0.548 nan 8.150 nan 0.000 0.493 789 P HA -0.209 nan 4.420 nan 0.000 0.216 789 P C 1.178 178.164 177.300 -0.523 0.000 1.150 789 P CA 1.651 64.371 63.100 -0.633 0.000 0.837 789 P CB 0.047 31.433 31.700 -0.523 0.000 0.786 790 E N 0.615 120.562 120.200 -0.421 0.000 2.204 790 E HA -0.110 4.405 4.350 0.275 0.000 0.194 790 E C 1.843 178.224 176.600 -0.366 0.000 0.989 790 E CA 1.400 57.605 56.400 -0.325 0.000 0.824 790 E CB -1.054 28.641 29.700 -0.008 0.000 0.756 790 E HN 0.151 nan 8.360 nan 0.000 0.477 791 A N 1.692 124.240 122.820 -0.454 0.000 1.897 791 A HA 0.014 4.499 4.320 0.275 0.000 0.215 791 A C 2.410 179.632 177.584 -0.604 0.000 1.181 791 A CA 1.040 52.656 52.037 -0.701 0.000 0.620 791 A CB -0.571 17.935 19.000 -0.823 0.000 0.821 791 A HN 0.223 nan 8.150 nan 0.000 0.443 792 I N -0.163 120.131 120.570 -0.461 0.000 2.142 792 I HA -0.294 4.041 4.170 0.275 0.000 0.240 792 I C 2.992 178.892 176.117 -0.361 0.000 1.078 792 I CA 1.238 62.331 61.300 -0.344 0.000 1.343 792 I CB -0.319 37.482 38.000 -0.332 0.000 1.046 792 I HN 0.355 nan 8.210 nan 0.000 0.405 793 A N 0.264 122.753 122.820 -0.552 0.000 1.898 793 A HA -0.121 4.364 4.320 0.275 0.000 0.216 793 A C 1.889 179.130 177.584 -0.572 0.000 1.181 793 A CA 1.582 53.181 52.037 -0.730 0.000 0.620 793 A CB -0.675 17.551 19.000 -1.289 0.000 0.819 793 A HN 0.486 nan 8.150 nan 0.000 0.442 794 F N -2.709 117.153 119.950 -0.147 0.000 2.728 794 F HA 0.295 4.988 4.527 0.277 0.000 0.314 794 F C 0.819 176.556 175.800 -0.105 0.000 1.094 794 F CA -0.246 57.689 58.000 -0.108 0.000 1.217 794 F CB 0.491 39.428 39.000 -0.105 0.000 1.056 794 F HN 0.015 nan 8.300 nan 0.000 0.577 795 R N 0.301 120.761 120.500 -0.066 0.000 3.770 795 R HA -0.152 4.352 4.340 0.275 0.000 0.305 795 R C -0.910 175.333 176.300 -0.095 0.000 1.184 795 R CA 0.294 56.347 56.100 -0.078 0.000 0.823 795 R CB -1.810 28.595 30.300 0.176 0.000 1.285 795 R HN -0.028 nan 8.270 nan 0.000 0.499 796 K N 1.201 121.496 120.400 -0.175 0.000 2.250 796 K HA 0.231 4.716 4.320 0.275 0.000 0.280 796 K C -0.398 176.068 176.600 -0.224 0.000 1.098 796 K CA 0.019 56.260 56.287 -0.077 0.000 0.916 796 K CB 0.163 32.670 32.500 0.011 0.000 1.209 796 K HN -0.011 nan 8.250 nan 0.000 0.461 797 F N 1.413 121.415 119.950 0.088 0.000 2.405 797 F HA 0.255 4.966 4.527 0.307 0.000 0.355 797 F C 1.272 177.117 175.800 0.076 0.000 1.121 797 F CA -0.360 57.697 58.000 0.094 0.000 1.112 797 F CB 1.364 40.434 39.000 0.117 0.000 1.126 797 F HN 0.362 nan 8.300 nan 0.000 0.481 798 T N -1.851 112.841 114.554 0.230 0.000 2.838 798 T HA 0.286 4.801 4.350 0.275 0.000 0.292 798 T C 0.730 175.552 174.700 0.204 0.000 1.113 798 T CA -0.758 61.445 62.100 0.171 0.000 1.008 798 T CB 1.455 70.392 68.868 0.116 0.000 1.259 798 T HN 0.264 nan 8.240 nan 0.000 0.520 799 S N 0.122 115.934 115.700 0.187 0.000 2.419 799 S HA -0.034 4.600 4.470 0.275 0.000 0.235 799 S C 2.318 177.060 174.600 0.237 0.000 1.019 799 S CA 1.210 59.568 58.200 0.262 0.000 0.982 799 S CB -0.867 62.482 63.200 0.248 0.000 0.789 799 S HN 0.877 nan 8.310 nan 0.000 0.490 800 A N 1.608 124.515 122.820 0.146 0.000 1.968 800 A HA -0.061 4.423 4.320 0.275 0.000 0.217 800 A C 2.316 180.006 177.584 0.176 0.000 1.169 800 A CA 1.679 53.778 52.037 0.104 0.000 0.638 800 A CB -0.726 18.320 19.000 0.077 0.000 0.812 800 A HN 0.610 nan 8.150 nan 0.000 0.446 801 S N 0.180 115.998 115.700 0.197 0.000 2.387 801 S HA -0.151 4.484 4.470 0.275 0.000 0.226 801 S C 1.367 176.187 174.600 0.368 0.000 1.026 801 S CA 1.222 59.562 58.200 0.233 0.000 0.972 801 S CB -0.466 62.813 63.200 0.131 0.000 0.814 801 S HN 0.466 nan 8.310 nan 0.000 0.477 802 D N 2.583 123.216 120.400 0.389 0.000 2.149 802 D HA 0.021 4.825 4.640 0.275 0.000 0.198 802 D C 2.207 178.845 176.300 0.563 0.000 0.990 802 D CA 1.393 55.688 54.000 0.491 0.000 0.839 802 D CB -0.634 40.482 40.800 0.527 0.000 0.948 802 D HN 0.555 nan 8.370 nan 0.000 0.460 803 A N 0.896 123.908 122.820 0.320 0.000 1.933 803 A HA -0.182 4.303 4.320 0.275 0.000 0.218 803 A C 2.120 179.872 177.584 0.279 0.000 1.175 803 A CA 1.151 53.206 52.037 0.029 0.000 0.628 803 A CB -1.065 17.750 19.000 -0.308 0.000 0.814 803 A HN 0.417 nan 8.150 nan 0.000 0.444 804 W N 1.625 123.046 121.300 0.202 0.000 2.332 804 W HA -0.201 4.619 4.660 0.266 0.000 0.321 804 W C 2.161 178.927 176.519 0.410 0.000 1.219 804 W CA 2.274 59.812 57.345 0.321 0.000 1.277 804 W CB -0.906 28.710 29.460 0.261 0.000 1.161 804 W HN 0.402 nan 8.180 nan 0.000 0.476 805 S N 0.063 116.211 115.700 0.746 0.000 2.374 805 S HA -0.312 4.323 4.470 0.275 0.000 0.227 805 S C 1.531 176.431 174.600 0.500 0.000 1.037 805 S CA 1.884 60.472 58.200 0.647 0.000 1.024 805 S CB -1.329 62.205 63.200 0.558 0.000 0.861 805 S HN 0.447 nan 8.310 nan 0.000 0.456 806 Y N 2.465 122.987 120.300 0.369 0.000 2.165 806 Y HA -0.152 4.560 4.550 0.270 0.000 0.286 806 Y C 2.399 178.399 175.900 0.166 0.000 1.155 806 Y CA 1.326 59.596 58.100 0.284 0.000 1.164 806 Y CB -0.933 37.763 38.460 0.394 0.000 0.978 806 Y HN 0.232 nan 8.280 nan 0.000 0.513 807 G N 0.707 109.554 108.800 0.079 0.000 2.440 807 G HA2 -0.245 3.879 3.960 0.275 0.000 0.218 807 G HA3 -0.245 3.879 3.960 0.275 0.000 0.218 807 G C 1.554 176.529 174.900 0.125 0.000 1.154 807 G CA 1.228 46.178 45.100 -0.250 0.000 0.767 807 G HN 0.412 nan 8.290 nan 0.000 0.552 808 I N 0.972 121.794 120.570 0.420 0.000 2.226 808 I HA -0.117 4.218 4.170 0.275 0.000 0.245 808 I C 2.962 179.232 176.117 0.254 0.000 1.100 808 I CA 0.727 62.220 61.300 0.323 0.000 1.374 808 I CB -1.218 36.860 38.000 0.130 0.000 1.057 808 I HN 0.036 nan 8.210 nan 0.000 0.413 809 V N 0.889 120.910 119.914 0.177 0.000 2.332 809 V HA -0.313 3.972 4.120 0.275 0.000 0.248 809 V C 2.662 178.712 176.094 -0.074 0.000 1.055 809 V CA 1.775 64.112 62.300 0.062 0.000 1.038 809 V CB -0.591 31.199 31.823 -0.055 0.000 0.651 809 V HN 0.353 nan 8.190 nan 0.000 0.450 810 M N -1.764 117.696 119.600 -0.234 0.000 2.080 810 M HA -0.248 4.397 4.480 0.275 0.000 0.260 810 M C 2.077 178.359 176.300 -0.029 0.000 1.068 810 M CA 2.499 57.674 55.300 -0.208 0.000 1.109 810 M CB -0.529 31.914 32.600 -0.262 0.000 1.342 810 M HN 0.525 nan 8.290 nan 0.000 0.405 811 W N 1.698 122.950 121.300 -0.080 0.000 2.335 811 W HA -0.198 4.625 4.660 0.273 0.000 0.311 811 W C 2.120 178.605 176.519 -0.057 0.000 1.213 811 W CA 1.835 59.166 57.345 -0.023 0.000 1.274 811 W CB -0.083 29.413 29.460 0.060 0.000 1.148 811 W HN 0.208 nan 8.180 nan 0.000 0.498 812 E N -0.556 119.789 120.200 0.243 0.000 2.118 812 E HA -0.247 4.267 4.350 0.275 0.000 0.195 812 E C 2.048 178.600 176.600 -0.081 0.000 0.992 812 E CA 1.828 58.296 56.400 0.114 0.000 0.804 812 E CB -0.539 29.300 29.700 0.232 0.000 0.741 812 E HN 0.191 nan 8.360 nan 0.000 0.458 813 V N 1.189 121.038 119.914 -0.107 0.000 2.323 813 V HA -0.230 4.055 4.120 0.275 0.000 0.244 813 V C 2.158 178.034 176.094 -0.364 0.000 1.041 813 V CA 1.326 63.505 62.300 -0.201 0.000 1.025 813 V CB -0.263 31.466 31.823 -0.157 0.000 0.656 813 V HN 0.326 nan 8.190 nan 0.000 0.451 814 M N -0.340 119.071 119.600 -0.314 0.000 2.460 814 M HA -0.003 4.642 4.480 0.275 0.000 0.263 814 M C 1.904 178.002 176.300 -0.337 0.000 1.071 814 M CA 1.080 56.186 55.300 -0.323 0.000 1.096 814 M CB -1.190 31.277 32.600 -0.221 0.000 1.408 814 M HN 0.277 nan 8.290 nan 0.000 0.463 815 S N -0.763 114.678 115.700 -0.431 0.000 2.575 815 S HA 0.182 4.817 4.470 0.275 0.000 0.215 815 S C 0.085 174.655 174.600 -0.051 0.000 0.966 815 S CA -0.392 57.587 58.200 -0.369 0.000 0.911 815 S CB -0.348 62.358 63.200 -0.823 0.000 0.780 815 S HN 0.482 nan 8.310 nan 0.000 0.514 816 F N 1.159 121.030 119.950 -0.130 0.000 3.067 816 F HA -0.231 4.461 4.527 0.276 0.000 0.279 816 F C 1.209 176.991 175.800 -0.030 0.000 0.945 816 F CA 0.661 58.626 58.000 -0.059 0.000 0.948 816 F CB -1.921 37.039 39.000 -0.067 0.000 0.898 816 F HN 0.358 nan 8.300 nan 0.000 0.746 817 G N -0.293 108.537 108.800 0.051 0.000 2.137 817 G HA2 -0.239 3.886 3.960 0.275 0.000 0.237 817 G HA3 -0.239 3.886 3.960 0.275 0.000 0.237 817 G C 0.014 174.981 174.900 0.111 0.000 1.002 817 G CA 0.119 45.278 45.100 0.098 0.000 0.702 817 G HN 0.659 nan 8.290 nan 0.000 0.515 818 E N 0.154 120.390 120.200 0.060 0.000 2.392 818 E HA 0.464 4.979 4.350 0.275 0.000 0.256 818 E C 0.929 177.647 176.600 0.198 0.000 1.145 818 E CA -0.704 55.767 56.400 0.117 0.000 0.929 818 E CB 0.317 30.055 29.700 0.063 0.000 0.998 818 E HN 0.412 nan 8.360 nan 0.000 0.442 819 R N 3.535 124.132 120.500 0.160 0.000 2.316 819 R HA 0.210 4.715 4.340 0.275 0.000 0.314 819 R C -2.125 174.081 176.300 -0.156 0.000 1.069 819 R CA -1.651 54.500 56.100 0.084 0.000 0.959 819 R CB 0.224 30.579 30.300 0.091 0.000 0.987 819 R HN 0.371 nan 8.270 nan 0.000 0.446 820 P HA -0.068 nan 4.420 nan 0.000 0.261 820 P C -1.083 175.765 177.300 -0.753 0.000 1.183 820 P CA 0.516 63.062 63.100 -0.923 0.000 0.761 820 P CB 0.070 31.213 31.700 -0.929 0.000 0.785 821 Y N 0.429 120.077 120.300 -1.088 0.000 4.668 821 Y HA -0.329 4.381 4.550 0.267 0.000 0.234 821 Y C 1.296 177.115 175.900 -0.136 0.000 1.056 821 Y CA 0.900 58.645 58.100 -0.592 0.000 2.025 821 Y CB -2.860 35.372 38.460 -0.380 0.000 1.613 821 Y HN 0.460 nan 8.280 nan 0.000 0.653 822 W N -0.253 121.072 121.300 0.042 0.000 2.259 822 W HA -0.432 4.400 4.660 0.286 0.000 0.293 822 W C 1.661 178.212 176.519 0.054 0.000 1.351 822 W CA 1.996 59.386 57.345 0.075 0.000 1.295 822 W CB -1.722 27.783 29.460 0.075 0.000 0.892 822 W HN 0.391 nan 8.180 nan 0.000 0.520 823 D N 0.897 121.488 120.400 0.318 0.000 2.325 823 D HA 0.197 5.002 4.640 0.275 0.000 0.225 823 D C 0.727 177.087 176.300 0.100 0.000 1.096 823 D CA 0.261 54.358 54.000 0.162 0.000 0.844 823 D CB -0.659 40.215 40.800 0.123 0.000 0.925 823 D HN 0.098 nan 8.370 nan 0.000 0.513 824 M N 1.248 120.911 119.600 0.105 0.000 2.249 824 M HA 0.064 4.709 4.480 0.275 0.000 0.340 824 M C 0.850 177.135 176.300 -0.025 0.000 1.166 824 M CA -0.143 55.169 55.300 0.020 0.000 1.115 824 M CB 0.883 33.478 32.600 -0.008 0.000 1.606 824 M HN 0.038 nan 8.290 nan 0.000 0.448 825 S N 2.204 117.875 115.700 -0.048 0.000 2.600 825 S HA 0.147 4.782 4.470 0.275 0.000 0.265 825 S C 0.833 175.370 174.600 -0.105 0.000 1.325 825 S CA -0.728 57.438 58.200 -0.056 0.000 1.002 825 S CB 0.638 63.808 63.200 -0.050 0.000 0.921 825 S HN 0.707 nan 8.310 nan 0.000 0.554 826 N N 1.010 119.655 118.700 -0.093 0.000 2.104 826 N HA -0.148 4.757 4.740 0.275 0.000 0.190 826 N C 1.729 177.147 175.510 -0.153 0.000 1.024 826 N CA 1.634 54.608 53.050 -0.127 0.000 0.853 826 N CB -0.776 37.660 38.487 -0.085 0.000 1.008 826 N HN 0.789 nan 8.380 nan 0.000 0.424 827 Q N 1.037 120.767 119.800 -0.117 0.000 2.119 827 Q HA -0.072 4.433 4.340 0.275 0.000 0.201 827 Q C 1.019 176.937 176.000 -0.137 0.000 0.972 827 Q CA 1.304 57.036 55.803 -0.119 0.000 0.847 827 Q CB -0.210 28.476 28.738 -0.087 0.000 0.903 827 Q HN 0.239 nan 8.270 nan 0.000 0.433 828 D N -0.887 119.432 120.400 -0.135 0.000 2.104 828 D HA -0.156 4.649 4.640 0.275 0.000 0.194 828 D C 1.847 178.016 176.300 -0.218 0.000 0.994 828 D CA 1.504 55.414 54.000 -0.150 0.000 0.830 828 D CB -0.258 40.465 40.800 -0.129 0.000 0.959 828 D HN 0.161 nan 8.370 nan 0.000 0.452 829 V N 1.323 121.056 119.914 -0.302 0.000 2.255 829 V HA -0.243 4.042 4.120 0.275 0.000 0.247 829 V C 2.591 178.464 176.094 -0.368 0.000 1.051 829 V CA 1.256 63.260 62.300 -0.493 0.000 1.018 829 V CB -0.447 30.925 31.823 -0.751 0.000 0.641 829 V HN 0.190 nan 8.190 nan 0.000 0.445 830 I N 0.638 121.036 120.570 -0.286 0.000 2.151 830 I HA -0.274 4.061 4.170 0.275 0.000 0.243 830 I C 2.394 178.406 176.117 -0.176 0.000 1.080 830 I CA 1.767 62.928 61.300 -0.232 0.000 1.339 830 I CB -0.584 37.294 38.000 -0.203 0.000 1.039 830 I HN 0.392 nan 8.210 nan 0.000 0.409 831 N N 1.130 119.740 118.700 -0.151 0.000 2.142 831 N HA -0.112 4.793 4.740 0.275 0.000 0.186 831 N C 1.907 177.369 175.510 -0.080 0.000 1.023 831 N CA 1.570 54.557 53.050 -0.106 0.000 0.852 831 N CB -0.517 37.914 38.487 -0.094 0.000 0.998 831 N HN 0.368 nan 8.380 nan 0.000 0.424 832 A N 1.895 124.654 122.820 -0.102 0.000 1.865 832 A HA -0.109 4.376 4.320 0.275 0.000 0.217 832 A C 2.128 179.753 177.584 0.069 0.000 1.191 832 A CA 1.057 53.069 52.037 -0.042 0.000 0.623 832 A CB -0.560 18.355 19.000 -0.142 0.000 0.826 832 A HN 0.103 nan 8.150 nan 0.000 0.444 833 I N 0.056 120.642 120.570 0.027 0.000 2.208 833 I HA -0.212 4.123 4.170 0.275 0.000 0.245 833 I C 2.404 178.553 176.117 0.053 0.000 1.097 833 I CA 2.039 63.387 61.300 0.080 0.000 1.363 833 I CB -1.388 36.630 38.000 0.030 0.000 1.051 833 I HN 0.498 nan 8.210 nan 0.000 0.413 834 E N 0.995 121.185 120.200 -0.016 0.000 2.153 834 E HA -0.199 4.316 4.350 0.275 0.000 0.194 834 E C 1.655 178.264 176.600 0.015 0.000 0.988 834 E CA 1.155 57.543 56.400 -0.019 0.000 0.811 834 E CB -0.049 29.617 29.700 -0.058 0.000 0.746 834 E HN 0.367 nan 8.360 nan 0.000 0.466 835 Q N 0.323 120.140 119.800 0.028 0.000 2.212 835 Q HA 0.080 4.585 4.340 0.275 0.000 0.213 835 Q C -0.452 175.599 176.000 0.085 0.000 0.874 835 Q CA 0.508 56.338 55.803 0.045 0.000 0.965 835 Q CB 0.619 29.374 28.738 0.029 0.000 1.074 835 Q HN 0.371 nan 8.270 nan 0.000 0.473 836 D N -1.388 119.070 120.400 0.098 0.000 2.876 836 D HA -0.238 4.567 4.640 0.275 0.000 0.196 836 D C -0.103 176.270 176.300 0.123 0.000 1.014 836 D CA 0.579 54.641 54.000 0.102 0.000 1.012 836 D CB -1.469 39.378 40.800 0.078 0.000 1.080 836 D HN 0.432 nan 8.370 nan 0.000 0.438 837 Y N 2.181 122.506 120.300 0.041 0.000 2.411 837 Y HA 0.328 5.040 4.550 0.271 0.000 0.333 837 Y C 0.494 176.415 175.900 0.036 0.000 1.186 837 Y CA 0.386 58.514 58.100 0.046 0.000 1.381 837 Y CB 0.548 39.032 38.460 0.041 0.000 1.273 837 Y HN -0.173 nan 8.280 nan 0.000 0.546 838 R N 5.584 125.637 120.500 -0.745 0.000 2.725 838 R HA 0.381 4.885 4.340 0.275 0.000 0.277 838 R C -1.272 174.475 176.300 -0.922 0.000 0.987 838 R CA -1.227 54.494 56.100 -0.631 0.000 0.901 838 R CB 1.557 31.753 30.300 -0.173 0.000 1.207 838 R HN 0.837 nan 8.270 nan 0.000 0.463 839 L N 4.174 124.929 121.223 -0.779 0.000 2.514 839 L HA 0.100 4.605 4.340 0.275 0.000 0.280 839 L C -1.549 175.386 176.870 0.109 0.000 1.223 839 L CA -0.816 53.711 54.840 -0.523 0.000 0.864 839 L CB 0.070 41.405 42.059 -1.206 0.000 1.118 839 L HN 0.267 nan 8.230 nan 0.000 0.494 840 P HA 0.299 nan 4.420 nan 0.000 0.278 840 P C -2.716 174.681 177.300 0.163 0.000 1.266 840 P CA -2.144 61.077 63.100 0.201 0.000 0.807 840 P CB 0.102 31.926 31.700 0.206 0.000 1.094 841 P HA 0.251 nan 4.420 nan 0.000 0.267 841 P C -2.329 174.951 177.300 -0.033 0.000 1.205 841 P CA -1.092 61.806 63.100 -0.337 0.000 0.765 841 P CB -1.257 30.185 31.700 -0.430 0.000 0.828 842 P HA 0.146 nan 4.420 nan 0.000 0.271 842 P C -2.340 174.918 177.300 -0.068 0.000 1.233 842 P CA -1.088 61.920 63.100 -0.152 0.000 0.789 842 P CB -1.143 30.311 31.700 -0.410 0.000 0.951 843 P HA -0.076 nan 4.420 nan 0.000 0.264 843 P C -0.080 177.214 177.300 -0.010 0.000 1.183 843 P CA 0.997 64.090 63.100 -0.012 0.000 0.763 843 P CB -0.054 31.646 31.700 0.000 0.000 0.807 844 D N -1.428 118.968 120.400 -0.008 0.000 3.046 844 D HA -0.188 4.617 4.640 0.275 0.000 0.210 844 D C 0.086 176.385 176.300 -0.001 0.000 1.124 844 D CA 0.596 54.597 54.000 0.002 0.000 0.986 844 D CB -1.750 39.061 40.800 0.019 0.000 1.118 844 D HN 0.414 nan 8.370 nan 0.000 0.416 845 C N 2.082 121.369 119.300 -0.021 0.000 2.627 845 C HA 0.294 4.919 4.460 0.275 0.000 0.404 845 C C -1.843 173.144 174.990 -0.006 0.000 1.340 845 C CA -1.310 57.694 59.018 -0.024 0.000 1.758 845 C CB -0.169 27.543 27.740 -0.046 0.000 2.501 845 C HN 0.011 nan 8.230 nan 0.000 0.588 846 P HA 0.048 nan 4.420 nan 0.000 0.262 846 P C 0.877 178.193 177.300 0.027 0.000 1.182 846 P CA 0.623 63.730 63.100 0.011 0.000 0.761 846 P CB 0.478 32.183 31.700 0.008 0.000 0.795 847 T N 1.156 115.728 114.554 0.029 0.000 2.759 847 T HA -0.187 4.328 4.350 0.275 0.000 0.269 847 T C 1.845 176.575 174.700 0.051 0.000 1.042 847 T CA 2.150 64.284 62.100 0.056 0.000 1.140 847 T CB -0.612 68.280 68.868 0.040 0.000 0.864 847 T HN 0.595 nan 8.240 nan 0.000 0.455 848 S N 1.685 117.397 115.700 0.020 0.000 2.383 848 S HA -0.044 4.591 4.470 0.275 0.000 0.229 848 S C 2.052 176.642 174.600 -0.017 0.000 1.030 848 S CA 0.899 59.097 58.200 -0.002 0.000 1.002 848 S CB -0.787 62.410 63.200 -0.005 0.000 0.829 848 S HN 0.443 nan 8.310 nan 0.000 0.467 849 L N 0.661 121.882 121.223 -0.004 0.000 2.072 849 L HA -0.063 4.442 4.340 0.275 0.000 0.205 849 L C 3.010 179.854 176.870 -0.042 0.000 1.079 849 L CA 1.726 56.552 54.840 -0.024 0.000 0.752 849 L CB -0.738 41.312 42.059 -0.015 0.000 0.906 849 L HN 0.498 nan 8.230 nan 0.000 0.436 850 H N -0.293 118.728 119.070 -0.082 0.000 2.387 850 H HA -0.225 4.495 4.556 0.274 0.000 0.299 850 H C 2.260 177.500 175.328 -0.146 0.000 1.090 850 H CA 1.870 57.863 56.048 -0.092 0.000 1.332 850 H CB 0.438 30.189 29.762 -0.020 0.000 1.386 850 H HN 0.263 nan 8.280 nan 0.000 0.516 851 Q N 0.815 120.526 119.800 -0.149 0.000 2.084 851 Q HA -0.114 4.391 4.340 0.275 0.000 0.202 851 Q C 2.400 178.238 176.000 -0.270 0.000 0.978 851 Q CA 1.226 56.907 55.803 -0.203 0.000 0.844 851 Q CB -0.517 28.167 28.738 -0.091 0.000 0.898 851 Q HN 0.431 nan 8.270 nan 0.000 0.426 852 L N -0.358 120.730 121.223 -0.224 0.000 2.083 852 L HA -0.098 4.407 4.340 0.275 0.000 0.209 852 L C 2.012 178.634 176.870 -0.414 0.000 1.083 852 L CA 1.783 56.483 54.840 -0.234 0.000 0.752 852 L CB -0.503 41.476 42.059 -0.133 0.000 0.899 852 L HN 0.353 nan 8.230 nan 0.000 0.433 853 M N -1.330 117.920 119.600 -0.584 0.000 2.065 853 M HA -0.273 4.371 4.480 0.275 0.000 0.259 853 M C 2.199 177.648 176.300 -1.418 0.000 1.069 853 M CA 1.942 56.556 55.300 -1.143 0.000 1.110 853 M CB -0.575 31.289 32.600 -1.227 0.000 1.328 853 M HN 0.260 nan 8.290 nan 0.000 0.405 854 L N -0.171 120.503 121.223 -0.916 0.000 2.079 854 L HA -0.253 4.252 4.340 0.275 0.000 0.210 854 L C 1.986 178.641 176.870 -0.358 0.000 1.081 854 L CA 0.980 55.512 54.840 -0.513 0.000 0.752 854 L CB -0.942 40.908 42.059 -0.350 0.000 0.896 854 L HN 0.311 nan 8.230 nan 0.000 0.433 855 D N -0.349 119.841 120.400 -0.350 0.000 2.097 855 D HA -0.161 4.644 4.640 0.275 0.000 0.195 855 D C 2.268 178.427 176.300 -0.235 0.000 0.989 855 D CA 1.328 55.192 54.000 -0.226 0.000 0.827 855 D CB -0.424 40.262 40.800 -0.190 0.000 0.966 855 D HN 0.356 nan 8.370 nan 0.000 0.456 856 C N 0.307 119.376 119.300 -0.386 0.000 2.422 856 C HA -0.131 4.494 4.460 0.275 0.000 0.279 856 C C 1.728 176.562 174.990 -0.259 0.000 1.305 856 C CA -0.001 58.815 59.018 -0.337 0.000 1.757 856 C CB -0.978 26.492 27.740 -0.450 0.000 1.962 856 C HN 0.444 nan 8.230 nan 0.000 0.499 857 W N 1.212 122.224 121.300 -0.480 0.000 3.391 857 W HA 0.281 5.102 4.660 0.269 0.000 0.372 857 W C 0.636 177.007 176.519 -0.248 0.000 1.171 857 W CA -0.668 56.140 57.345 -0.896 0.000 1.862 857 W CB -1.426 27.386 29.460 -1.079 0.000 1.048 857 W HN 0.520 nan 8.180 nan 0.000 0.726 858 Q N 0.651 120.532 119.800 0.134 0.000 2.361 858 Q HA -0.049 4.456 4.340 0.275 0.000 0.276 858 Q C 1.623 177.829 176.000 0.343 0.000 1.022 858 Q CA 0.315 56.230 55.803 0.187 0.000 0.898 858 Q CB 1.177 29.973 28.738 0.096 0.000 1.246 858 Q HN -0.177 nan 8.270 nan 0.000 0.410 859 K N 1.748 122.313 120.400 0.275 0.000 2.097 859 K HA -0.139 4.346 4.320 0.275 0.000 0.205 859 K C 0.110 176.805 176.600 0.159 0.000 1.050 859 K CA 1.106 57.538 56.287 0.241 0.000 0.938 859 K CB 0.018 32.608 32.500 0.150 0.000 0.718 859 K HN 0.550 nan 8.250 nan 0.000 0.442 860 D N 0.401 120.877 120.400 0.126 0.000 2.344 860 D HA -0.016 4.789 4.640 0.275 0.000 0.253 860 D C 0.884 177.244 176.300 0.100 0.000 1.255 860 D CA -0.070 53.985 54.000 0.091 0.000 0.894 860 D CB 0.626 41.465 40.800 0.065 0.000 1.067 860 D HN 0.291 nan 8.370 nan 0.000 0.492 861 R N 3.386 123.943 120.500 0.095 0.000 2.127 861 R HA -0.160 4.344 4.340 0.275 0.000 0.238 861 R C 0.697 177.035 176.300 0.063 0.000 1.134 861 R CA 0.876 57.034 56.100 0.097 0.000 0.975 861 R CB -0.352 29.996 30.300 0.080 0.000 0.865 861 R HN 0.240 nan 8.270 nan 0.000 0.447 862 N N 1.106 119.834 118.700 0.046 0.000 2.459 862 N HA -0.032 4.873 4.740 0.275 0.000 0.181 862 N C 1.362 176.883 175.510 0.018 0.000 1.046 862 N CA 1.280 54.347 53.050 0.027 0.000 0.904 862 N CB 0.135 38.635 38.487 0.022 0.000 0.964 862 N HN 0.459 nan 8.380 nan 0.000 0.444 863 A N 0.638 123.474 122.820 0.027 0.000 2.132 863 A HA 0.092 4.577 4.320 0.275 0.000 0.213 863 A C 1.054 178.637 177.584 -0.002 0.000 1.154 863 A CA 0.013 52.058 52.037 0.014 0.000 0.753 863 A CB 0.059 19.073 19.000 0.024 0.000 0.826 863 A HN 0.120 nan 8.150 nan 0.000 0.469 864 R N 0.981 121.485 120.500 0.007 0.000 2.694 864 R HA 0.251 4.756 4.340 0.275 0.000 0.268 864 R C -2.407 173.845 176.300 -0.080 0.000 1.061 864 R CA -1.449 54.633 56.100 -0.030 0.000 1.133 864 R CB -0.108 30.196 30.300 0.006 0.000 1.020 864 R HN 0.218 nan 8.270 nan 0.000 0.475 865 P HA 0.046 nan 4.420 nan 0.000 0.271 865 P C -0.629 176.533 177.300 -0.229 0.000 1.216 865 P CA 0.135 63.145 63.100 -0.150 0.000 0.776 865 P CB 0.698 32.300 31.700 -0.163 0.000 0.881 866 R N 1.390 121.783 120.500 -0.179 0.000 2.649 866 R HA 0.243 4.748 4.340 0.275 0.000 0.270 866 R C 1.377 177.532 176.300 -0.242 0.000 1.105 866 R CA -0.393 55.582 56.100 -0.208 0.000 1.193 866 R CB 0.015 30.275 30.300 -0.066 0.000 1.120 866 R HN 0.407 nan 8.270 nan 0.000 0.561 867 F N 1.234 121.143 119.950 -0.067 0.000 2.216 867 F HA -0.073 4.614 4.527 0.268 0.000 0.300 867 F C -0.641 175.101 175.800 -0.097 0.000 1.085 867 F CA 0.943 58.870 58.000 -0.121 0.000 1.326 867 F CB -0.878 38.050 39.000 -0.121 0.000 1.027 867 F HN 0.455 nan 8.300 nan 0.000 0.497 868 P HA -0.184 nan 4.420 nan 0.000 0.216 868 P C 1.167 178.474 177.300 0.012 0.000 1.150 868 P CA 1.441 64.572 63.100 0.050 0.000 0.837 868 P CB 0.003 31.727 31.700 0.040 0.000 0.786 869 Q N -1.095 118.694 119.800 -0.018 0.000 2.187 869 Q HA -0.043 4.462 4.340 0.275 0.000 0.199 869 Q C 2.099 178.069 176.000 -0.051 0.000 0.957 869 Q CA 0.860 56.641 55.803 -0.037 0.000 0.857 869 Q CB -1.241 27.466 28.738 -0.051 0.000 0.929 869 Q HN 0.061 nan 8.270 nan 0.000 0.453 870 V N -0.396 119.470 119.914 -0.081 0.000 2.295 870 V HA -0.244 4.041 4.120 0.275 0.000 0.246 870 V C 2.070 178.140 176.094 -0.041 0.000 1.049 870 V CA 1.561 63.806 62.300 -0.093 0.000 1.024 870 V CB -0.641 31.062 31.823 -0.200 0.000 0.648 870 V HN 0.173 nan 8.190 nan 0.000 0.447 871 V N 0.017 119.922 119.914 -0.016 0.000 2.287 871 V HA -0.276 4.009 4.120 0.275 0.000 0.248 871 V C 2.576 178.674 176.094 0.006 0.000 1.053 871 V CA 2.398 64.700 62.300 0.005 0.000 1.027 871 V CB -0.907 30.929 31.823 0.022 0.000 0.646 871 V HN 0.566 nan 8.190 nan 0.000 0.447 872 S N 0.349 116.050 115.700 0.002 0.000 2.365 872 S HA -0.263 4.372 4.470 0.275 0.000 0.225 872 S C 2.233 176.831 174.600 -0.003 0.000 1.039 872 S CA 1.651 59.851 58.200 -0.000 0.000 1.033 872 S CB -0.648 62.549 63.200 -0.004 0.000 0.887 872 S HN 0.684 nan 8.310 nan 0.000 0.447 873 A N 1.289 124.102 122.820 -0.010 0.000 1.908 873 A HA -0.036 4.448 4.320 0.275 0.000 0.218 873 A C 2.153 179.737 177.584 -0.000 0.000 1.181 873 A CA 1.305 53.335 52.037 -0.011 0.000 0.627 873 A CB -0.739 18.247 19.000 -0.023 0.000 0.818 873 A HN 0.462 nan 8.150 nan 0.000 0.445 874 L N -0.695 120.533 121.223 0.010 0.000 2.093 874 L HA -0.150 4.355 4.340 0.275 0.000 0.208 874 L C 1.979 178.858 176.870 0.015 0.000 1.085 874 L CA 1.195 56.048 54.840 0.021 0.000 0.755 874 L CB -0.580 41.505 42.059 0.043 0.000 0.904 874 L HN 0.272 nan 8.230 nan 0.000 0.435 875 D N -0.229 120.178 120.400 0.012 0.000 2.144 875 D HA -0.142 4.663 4.640 0.275 0.000 0.199 875 D C 2.376 178.679 176.300 0.006 0.000 0.984 875 D CA 0.833 54.839 54.000 0.009 0.000 0.834 875 D CB 0.082 40.887 40.800 0.008 0.000 0.955 875 D HN 0.053 nan 8.370 nan 0.000 0.465 876 K N 0.014 120.416 120.400 0.003 0.000 2.057 876 K HA -0.019 4.466 4.320 0.275 0.000 0.206 876 K C 2.394 178.996 176.600 0.002 0.000 1.050 876 K CA 0.708 56.996 56.287 0.001 0.000 0.935 876 K CB -0.443 32.056 32.500 -0.002 0.000 0.715 876 K HN 0.312 nan 8.250 nan 0.000 0.439 877 M N -0.221 119.381 119.600 0.003 0.000 2.080 877 M HA -0.085 4.560 4.480 0.275 0.000 0.260 877 M C 2.253 178.557 176.300 0.006 0.000 1.068 877 M CA 1.848 57.151 55.300 0.004 0.000 1.109 877 M CB -0.621 31.982 32.600 0.005 0.000 1.342 877 M HN 0.144 nan 8.290 nan 0.000 0.405 878 I N -0.743 119.831 120.570 0.007 0.000 2.226 878 I HA -0.305 4.030 4.170 0.275 0.000 0.245 878 I C 2.731 178.852 176.117 0.006 0.000 1.100 878 I CA 1.149 62.454 61.300 0.008 0.000 1.374 878 I CB -0.352 37.653 38.000 0.007 0.000 1.057 878 I HN 0.146 nan 8.210 nan 0.000 0.413 879 R N 0.189 120.692 120.500 0.005 0.000 2.148 879 R HA 0.063 4.568 4.340 0.275 0.000 0.223 879 R C 0.776 177.078 176.300 0.004 0.000 1.088 879 R CA 0.711 56.813 56.100 0.004 0.000 0.985 879 R CB -0.950 29.351 30.300 0.003 0.000 0.880 879 R HN 0.504 nan 8.270 nan 0.000 0.451 880 N N 0.312 119.014 118.700 0.004 0.000 2.757 880 N HA 0.181 5.086 4.740 0.275 0.000 0.296 880 N C -2.348 173.165 175.510 0.005 0.000 1.874 880 N CA -1.133 51.919 53.050 0.004 0.000 0.885 880 N CB 1.710 40.199 38.487 0.002 0.000 1.242 880 N HN 0.209 nan 8.380 nan 0.000 0.488 881 P HA -0.129 nan 4.420 nan 0.000 0.219 881 P C 1.357 178.662 177.300 0.008 0.000 1.146 881 P CA 0.833 63.938 63.100 0.009 0.000 0.808 881 P CB 0.386 32.092 31.700 0.011 0.000 0.779 882 A N 1.168 123.992 122.820 0.007 0.000 1.986 882 A HA -0.220 4.265 4.320 0.275 0.000 0.220 882 A C 2.447 180.034 177.584 0.006 0.000 1.171 882 A CA 2.477 54.518 52.037 0.006 0.000 0.640 882 A CB -1.640 17.363 19.000 0.005 0.000 0.811 882 A HN 0.413 nan 8.150 nan 0.000 0.451 883 S N -0.042 115.661 115.700 0.005 0.000 2.419 883 S HA -0.069 4.566 4.470 0.275 0.000 0.233 883 S C 1.581 176.184 174.600 0.005 0.000 1.016 883 S CA 1.402 59.604 58.200 0.004 0.000 0.974 883 S CB -0.661 62.540 63.200 0.002 0.000 0.786 883 S HN 0.479 nan 8.310 nan 0.000 0.492 884 L N 0.601 121.827 121.223 0.006 0.000 2.552 884 L HA 0.069 4.574 4.340 0.275 0.000 0.227 884 L C 2.485 179.360 176.870 0.009 0.000 1.146 884 L CA 0.382 55.227 54.840 0.008 0.000 0.858 884 L CB -0.371 41.694 42.059 0.010 0.000 0.969 884 L HN 0.241 nan 8.230 nan 0.000 0.451 885 K N 0.081 120.486 120.400 0.008 0.000 2.296 885 K HA 0.113 4.598 4.320 0.275 0.000 0.200 885 K C 0.842 177.446 176.600 0.007 0.000 1.048 885 K CA 0.362 56.654 56.287 0.008 0.000 0.966 885 K CB -0.377 32.127 32.500 0.007 0.000 0.754 885 K HN 0.257 nan 8.250 nan 0.000 0.466 886 I N 1.610 122.184 120.570 0.007 0.000 2.452 886 I HA 0.116 4.451 4.170 0.275 0.000 0.287 886 I C -0.298 175.823 176.117 0.007 0.000 1.079 886 I CA -0.099 61.205 61.300 0.007 0.000 1.387 886 I CB 0.692 38.697 38.000 0.007 0.000 1.404 886 I HN -0.128 nan 8.210 nan 0.000 0.522 887 V N 5.744 125.661 119.914 0.004 0.000 2.925 887 V HA 0.644 4.929 4.120 0.275 0.000 0.311 887 V C 0.336 176.429 176.094 -0.003 0.000 1.104 887 V CA -0.765 61.535 62.300 0.001 0.000 0.954 887 V CB 1.857 33.680 31.823 -0.001 0.000 1.022 887 V HN 0.856 nan 8.190 nan 0.000 0.427 888 A N 0.000 122.814 122.820 -0.010 0.000 2.254 888 A HA 0.000 4.485 4.320 0.275 0.000 0.244 888 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 888 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486