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 2x9f_1_A DATA FIRST_RESID 608 DATA SEQUENCE KEIDVSYVKI EEVIGAGEFG EVCRGRLKAP GKKESCVAIK TLXXXYTERQ DATA SEQUENCE RREFLSEASI MGQFEHPNII RLEGVVTNSM PVMILTEFME NGALDSFLRL DATA SEQUENCE NDGQFTVIQL VGMLRGIASG MRYLAEMSYV HRDLAARNIL VNSNLVCKVS DATA SEQUENCE DFGLSRFLXX XXXXXXXXXX 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 0.000 176.595 176.600 -0.008 0.000 0.988 608 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 608 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 609 E N 3.216 123.411 120.200 -0.008 0.000 2.366 609 E HA 0.115 4.414 4.350 -0.086 0.000 0.266 609 E C -0.368 176.232 176.600 -0.000 0.000 1.015 609 E CA -0.180 56.214 56.400 -0.010 0.000 0.906 609 E CB 0.421 30.112 29.700 -0.016 0.000 0.979 609 E HN 0.504 nan 8.360 nan 0.000 0.443 610 I N 1.055 121.622 120.570 -0.005 0.000 2.404 610 I HA 0.447 4.566 4.170 -0.086 0.000 0.293 610 I C -0.156 175.894 176.117 -0.112 0.000 0.992 610 I CA -1.111 60.192 61.300 0.004 0.000 1.149 610 I CB 1.670 39.712 38.000 0.070 0.000 1.315 610 I HN 0.280 nan 8.210 nan 0.000 0.446 611 D N 4.875 125.083 120.400 -0.321 0.000 2.487 611 D HA -0.054 4.535 4.640 -0.086 0.000 0.243 611 D C 0.981 177.036 176.300 -0.409 0.000 1.154 611 D CA 0.338 54.019 54.000 -0.533 0.000 0.876 611 D CB 1.857 41.989 40.800 -1.113 0.000 1.161 611 D HN 0.584 nan 8.370 nan 0.000 0.478 612 V N 3.977 123.762 119.914 -0.216 0.000 2.594 612 V HA -0.247 3.822 4.120 -0.086 0.000 0.253 612 V C 2.185 178.232 176.094 -0.079 0.000 1.069 612 V CA 2.543 64.781 62.300 -0.103 0.000 1.082 612 V CB -0.380 31.407 31.823 -0.060 0.000 0.680 612 V HN 0.719 nan 8.190 nan 0.000 0.469 613 S N -1.010 114.609 115.700 -0.135 0.000 2.474 613 S HA -0.165 4.253 4.470 -0.086 0.000 0.235 613 S C 1.739 176.417 174.600 0.131 0.000 0.997 613 S CA 1.148 59.331 58.200 -0.028 0.000 0.949 613 S CB -0.593 62.586 63.200 -0.034 0.000 0.766 613 S HN 0.671 nan 8.310 nan 0.000 0.517 614 Y N 1.663 121.963 120.300 -0.001 0.000 2.583 614 Y HA 0.378 4.877 4.550 -0.086 0.000 0.293 614 Y C 0.721 176.619 175.900 -0.004 0.000 1.157 614 Y CA -1.272 56.826 58.100 -0.003 0.000 1.315 614 Y CB -0.693 37.766 38.460 -0.003 0.000 1.021 614 Y HN 0.132 nan 8.280 nan 0.000 0.536 615 V N 0.357 120.352 119.914 0.134 0.000 2.384 615 V HA 0.296 4.365 4.120 -0.086 0.000 0.287 615 V C -0.189 175.931 176.094 0.044 0.000 1.020 615 V CA -1.254 61.090 62.300 0.074 0.000 0.850 615 V CB 1.663 33.517 31.823 0.051 0.000 0.987 615 V HN -0.124 nan 8.190 nan 0.000 0.436 616 K N 5.811 126.228 120.400 0.028 0.000 2.293 616 K HA 0.612 4.880 4.320 -0.086 0.000 0.267 616 K C -0.806 175.791 176.600 -0.004 0.000 1.010 616 K CA -0.490 55.804 56.287 0.011 0.000 0.875 616 K CB 0.972 33.474 32.500 0.004 0.000 1.106 616 K HN 0.561 nan 8.250 nan 0.000 0.450 617 I N 4.159 124.728 120.570 -0.001 0.000 2.441 617 I HA 0.248 4.367 4.170 -0.086 0.000 0.287 617 I C 1.519 177.626 176.117 -0.017 0.000 1.049 617 I CA 0.520 61.815 61.300 -0.008 0.000 1.381 617 I CB 1.426 39.429 38.000 0.005 0.000 1.409 617 I HN 0.836 nan 8.210 nan 0.000 0.523 618 E N 4.205 124.384 120.200 -0.036 0.000 2.330 618 E HA 0.115 4.414 4.350 -0.086 0.000 0.200 618 E C -0.383 176.201 176.600 -0.028 0.000 0.922 618 E CA 0.260 56.636 56.400 -0.040 0.000 0.935 618 E CB 0.706 30.363 29.700 -0.071 0.000 0.917 618 E HN 0.774 nan 8.360 nan 0.000 0.491 619 E N -0.787 119.398 120.200 -0.025 0.000 2.388 619 E HA 0.274 4.573 4.350 -0.086 0.000 0.281 619 E C -1.135 175.473 176.600 0.013 0.000 1.046 619 E CA -0.677 55.721 56.400 -0.003 0.000 0.825 619 E CB 1.368 31.067 29.700 -0.001 0.000 1.243 619 E HN -0.215 nan 8.360 nan 0.000 0.438 620 V N 3.125 123.056 119.914 0.027 0.000 2.508 620 V HA 0.130 4.199 4.120 -0.086 0.000 0.281 620 V C 1.081 177.210 176.094 0.057 0.000 1.041 620 V CA 0.093 62.419 62.300 0.043 0.000 1.016 620 V CB 0.346 32.194 31.823 0.042 0.000 0.984 620 V HN 0.776 nan 8.190 nan 0.000 0.478 621 I N 1.396 122.013 120.570 0.078 0.000 4.227 621 I HA 0.708 4.826 4.170 -0.086 0.000 0.334 621 I C 0.702 176.877 176.117 0.097 0.000 1.341 621 I CA 0.283 61.644 61.300 0.101 0.000 1.123 621 I CB 0.701 38.794 38.000 0.156 0.000 1.097 621 I HN 0.658 nan 8.210 nan 0.000 0.399 622 G N 1.170 110.022 108.800 0.087 0.000 2.428 622 G HA2 0.691 4.599 3.960 -0.086 0.000 0.304 622 G HA3 0.691 4.599 3.960 -0.086 0.000 0.304 622 G C -2.125 172.822 174.900 0.078 0.000 1.303 622 G CA -0.152 44.997 45.100 0.081 0.000 0.825 622 G HN 0.355 nan 8.290 nan 0.000 0.484 623 A N -1.098 121.767 122.820 0.076 0.000 2.393 623 A HA 0.941 5.209 4.320 -0.086 0.000 0.306 623 A C 0.268 177.906 177.584 0.089 0.000 1.050 623 A CA 0.281 52.365 52.037 0.079 0.000 0.724 623 A CB 1.574 20.613 19.000 0.064 0.000 1.248 623 A HN 1.973 nan 8.150 nan 0.000 0.424 624 G N -0.298 108.570 108.800 0.114 0.000 2.705 624 G HA2 0.511 4.420 3.960 -0.086 0.000 0.299 624 G HA3 0.511 4.420 3.960 -0.086 0.000 0.299 624 G C 0.102 175.090 174.900 0.146 0.000 1.315 624 G CA -0.354 44.832 45.100 0.144 0.000 1.045 624 G HN 0.705 nan 8.290 nan 0.000 0.517 625 E N -1.047 119.268 120.200 0.191 0.000 2.347 625 E HA 0.041 4.339 4.350 -0.086 0.000 0.196 625 E C 0.983 177.570 176.600 -0.022 0.000 1.008 625 E CA 0.870 57.330 56.400 0.100 0.000 0.852 625 E CB 0.002 29.773 29.700 0.117 0.000 0.783 625 E HN 0.403 nan 8.360 nan 0.000 0.505 626 F N -0.974 119.026 119.950 0.083 0.000 2.706 626 F HA 0.367 4.834 4.527 -0.100 0.000 0.308 626 F C 0.953 176.723 175.800 -0.051 0.000 1.095 626 F CA 0.268 58.277 58.000 0.014 0.000 1.244 626 F CB 1.536 40.552 39.000 0.027 0.000 1.063 626 F HN -0.009 nan 8.300 nan 0.000 0.582 627 G N -0.299 108.591 108.800 0.150 0.000 2.351 627 G HA2 0.105 4.014 3.960 -0.086 0.000 0.279 627 G HA3 0.105 4.014 3.960 -0.086 0.000 0.279 627 G C -1.325 173.634 174.900 0.099 0.000 1.297 627 G CA -1.061 44.088 45.100 0.082 0.000 0.886 627 G HN -0.060 nan 8.290 nan 0.000 0.493 628 E N -1.124 119.122 120.200 0.077 0.000 2.374 628 E HA 0.492 4.791 4.350 -0.086 0.000 0.260 628 E C -0.502 176.159 176.600 0.102 0.000 1.101 628 E CA -0.388 56.060 56.400 0.080 0.000 0.907 628 E CB 1.907 31.643 29.700 0.061 0.000 1.014 628 E HN 0.311 nan 8.360 nan 0.000 0.427 629 V N 2.221 122.194 119.914 0.098 0.000 2.448 629 V HA 0.280 4.348 4.120 -0.086 0.000 0.295 629 V C -0.354 175.796 176.094 0.094 0.000 1.025 629 V CA -0.734 61.629 62.300 0.106 0.000 0.859 629 V CB 1.195 33.084 31.823 0.111 0.000 0.988 629 V HN 0.805 nan 8.190 nan 0.000 0.431 630 C N 4.089 123.441 119.300 0.087 0.000 2.667 630 C HA 0.698 5.106 4.460 -0.086 0.000 0.323 630 C C 0.209 175.226 174.990 0.046 0.000 1.214 630 C CA -0.981 58.072 59.018 0.059 0.000 1.721 630 C CB 1.863 29.626 27.740 0.038 0.000 2.275 630 C HN 0.959 nan 8.230 nan 0.000 0.491 631 R N 0.522 121.008 120.500 -0.024 0.000 2.428 631 R HA 0.664 4.952 4.340 -0.086 0.000 0.294 631 R C -0.039 176.166 176.300 -0.158 0.000 1.000 631 R CA 0.158 56.147 56.100 -0.185 0.000 0.960 631 R CB 1.157 31.225 30.300 -0.387 0.000 1.076 631 R HN 1.058 nan 8.270 nan 0.000 0.475 632 G N 2.210 110.904 108.800 -0.178 0.000 2.749 632 G HA2 0.472 4.381 3.960 -0.086 0.000 0.300 632 G HA3 0.472 4.381 3.960 -0.086 0.000 0.300 632 G C -1.493 173.342 174.900 -0.108 0.000 1.352 632 G CA -0.830 44.207 45.100 -0.106 0.000 0.789 632 G HN 0.502 nan 8.290 nan 0.000 0.509 633 R N -0.766 119.701 120.500 -0.055 0.000 2.628 633 R HA 0.563 4.851 4.340 -0.086 0.000 0.288 633 R C -1.709 174.590 176.300 -0.002 0.000 0.980 633 R CA -0.745 55.333 56.100 -0.036 0.000 0.891 633 R CB 2.460 32.739 30.300 -0.036 0.000 1.188 633 R HN 0.385 nan 8.270 nan 0.000 0.450 634 L N 2.576 123.802 121.223 0.005 0.000 2.333 634 L HA 0.517 4.805 4.340 -0.086 0.000 0.280 634 L C -1.262 175.605 176.870 -0.004 0.000 1.004 634 L CA -0.493 54.364 54.840 0.027 0.000 0.820 634 L CB 1.348 43.429 42.059 0.036 0.000 1.247 634 L HN 0.425 nan 8.230 nan 0.000 0.416 635 K N 4.468 124.857 120.400 -0.018 0.000 2.604 635 K HA 0.855 5.124 4.320 -0.086 0.000 0.247 635 K C -1.517 174.908 176.600 -0.291 0.000 0.956 635 K CA -0.059 56.166 56.287 -0.102 0.000 0.896 635 K CB 1.506 33.962 32.500 -0.073 0.000 1.131 635 K HN 0.733 nan 8.250 nan 0.000 0.440 636 A N 4.767 127.377 122.820 -0.350 0.000 2.340 636 A HA 0.744 5.012 4.320 -0.086 0.000 0.331 636 A C -2.546 174.786 177.584 -0.419 0.000 1.140 636 A CA -1.985 49.655 52.037 -0.662 0.000 0.801 636 A CB 0.521 19.303 19.000 -0.363 0.000 1.234 636 A HN 0.613 nan 8.150 nan 0.000 0.469 637 P HA 0.254 nan 4.420 nan 0.000 0.262 637 P C 1.067 178.291 177.300 -0.127 0.000 1.182 637 P CA 2.111 65.089 63.100 -0.204 0.000 0.761 637 P CB 0.635 32.254 31.700 -0.134 0.000 0.795 638 G N 0.443 109.189 108.800 -0.090 0.000 2.241 638 G HA2 -0.195 3.713 3.960 -0.086 0.000 0.244 638 G HA3 -0.195 3.713 3.960 -0.086 0.000 0.244 638 G C 0.286 175.151 174.900 -0.059 0.000 0.998 638 G CA 0.377 45.441 45.100 -0.061 0.000 0.621 638 G HN 0.886 nan 8.290 nan 0.000 0.519 639 K N -0.135 120.219 120.400 -0.077 0.000 2.259 639 K HA 0.986 5.255 4.320 -0.086 0.000 0.249 639 K C 0.119 176.681 176.600 -0.063 0.000 0.942 639 K CA 0.818 57.067 56.287 -0.063 0.000 0.816 639 K CB 0.845 33.307 32.500 -0.062 0.000 1.155 639 K HN 1.594 nan 8.250 nan 0.000 0.428 640 K N 0.988 121.361 120.400 -0.044 0.000 2.319 640 K HA 0.245 4.513 4.320 -0.086 0.000 0.265 640 K C 0.197 176.774 176.600 -0.039 0.000 1.000 640 K CA 0.207 56.471 56.287 -0.038 0.000 0.943 640 K CB 0.157 32.642 32.500 -0.025 0.000 0.950 640 K HN 0.884 nan 8.250 nan 0.000 0.485 641 E N 0.831 121.010 120.200 -0.035 0.000 2.414 641 E HA 0.165 4.464 4.350 -0.086 0.000 0.263 641 E C -0.252 176.338 176.600 -0.017 0.000 1.000 641 E CA 0.233 56.614 56.400 -0.030 0.000 0.914 641 E CB 0.408 30.092 29.700 -0.027 0.000 0.948 641 E HN 0.709 nan 8.360 nan 0.000 0.444 642 S N 3.170 118.864 115.700 -0.011 0.000 2.568 642 S HA 0.343 4.761 4.470 -0.086 0.000 0.293 642 S C -0.441 174.161 174.600 0.003 0.000 1.089 642 S CA -1.124 57.078 58.200 0.004 0.000 0.945 642 S CB 1.494 64.702 63.200 0.012 0.000 1.077 642 S HN 0.611 nan 8.310 nan 0.000 0.485 643 C N 3.003 122.313 119.300 0.016 0.000 2.593 643 C HA 0.751 5.160 4.460 -0.086 0.000 0.409 643 C C 0.212 175.229 174.990 0.044 0.000 1.304 643 C CA 0.160 59.169 59.018 -0.014 0.000 2.007 643 C CB -0.914 26.829 27.740 0.004 0.000 2.614 643 C HN 0.895 nan 8.230 nan 0.000 0.585 644 V N 3.686 123.595 119.914 -0.009 0.000 2.962 644 V HA 0.936 5.005 4.120 -0.086 0.000 0.313 644 V C -0.019 176.125 176.094 0.084 0.000 1.099 644 V CA -0.643 61.699 62.300 0.070 0.000 0.971 644 V CB 1.271 33.120 31.823 0.044 0.000 1.028 644 V HN 1.198 nan 8.190 nan 0.000 0.430 645 A N 3.670 126.617 122.820 0.210 0.000 2.303 645 A HA 0.930 5.199 4.320 -0.086 0.000 0.317 645 A C -0.469 177.186 177.584 0.117 0.000 1.149 645 A CA -0.707 51.459 52.037 0.216 0.000 0.822 645 A CB 0.556 19.722 19.000 0.277 0.000 1.131 645 A HN 0.967 nan 8.150 nan 0.000 0.493 646 I N 1.677 122.308 120.570 0.102 0.000 2.500 646 I HA 0.271 4.390 4.170 -0.086 0.000 0.286 646 I C -0.265 175.918 176.117 0.110 0.000 1.063 646 I CA -0.386 60.966 61.300 0.087 0.000 1.062 646 I CB 2.001 40.041 38.000 0.066 0.000 1.223 646 I HN 0.586 nan 8.210 nan 0.000 0.435 647 K N 4.328 124.807 120.400 0.132 0.000 2.234 647 K HA 0.505 4.774 4.320 -0.086 0.000 0.282 647 K C -0.061 176.710 176.600 0.285 0.000 1.039 647 K CA -0.345 56.070 56.287 0.212 0.000 0.928 647 K CB 1.575 34.215 32.500 0.233 0.000 1.039 647 K HN 0.695 nan 8.250 nan 0.000 0.470 648 T N 0.418 115.090 114.554 0.197 0.000 2.885 648 T HA 0.550 4.849 4.350 -0.086 0.000 0.285 648 T C -0.578 174.018 174.700 -0.174 0.000 1.019 648 T CA -0.989 61.151 62.100 0.066 0.000 1.010 648 T CB 1.323 70.210 68.868 0.032 0.000 1.022 648 T HN 0.325 nan 8.240 nan 0.000 0.466 654 T N -2.257 112.425 114.554 0.214 0.000 2.788 654 T HA 0.504 4.803 4.350 -0.086 0.000 0.280 654 T C 1.055 175.889 174.700 0.224 0.000 0.984 654 T CA 0.306 62.491 62.100 0.142 0.000 0.972 654 T CB 1.169 70.101 68.868 0.107 0.000 1.039 654 T HN 1.168 nan 8.240 nan 0.000 0.530 655 E N 0.215 120.501 120.200 0.143 0.000 2.106 655 E HA -0.122 4.177 4.350 -0.086 0.000 0.192 655 E C 2.213 178.889 176.600 0.126 0.000 0.984 655 E CA 1.349 57.832 56.400 0.138 0.000 0.806 655 E CB -0.632 29.118 29.700 0.084 0.000 0.750 655 E HN 0.677 nan 8.360 nan 0.000 0.458 656 R N 0.117 120.684 120.500 0.112 0.000 2.081 656 R HA -0.176 4.113 4.340 -0.086 0.000 0.235 656 R C 2.402 178.787 176.300 0.142 0.000 1.131 656 R CA 2.070 58.233 56.100 0.104 0.000 0.960 656 R CB -0.373 29.981 30.300 0.090 0.000 0.856 656 R HN 0.594 nan 8.270 nan 0.000 0.436 657 Q N -0.186 119.733 119.800 0.198 0.000 2.084 657 Q HA -0.145 4.143 4.340 -0.086 0.000 0.202 657 Q C 2.346 178.470 176.000 0.206 0.000 0.978 657 Q CA 1.557 57.541 55.803 0.301 0.000 0.844 657 Q CB -0.195 28.752 28.738 0.348 0.000 0.898 657 Q HN 0.303 nan 8.270 nan 0.000 0.426 658 R N 0.837 121.417 120.500 0.134 0.000 2.083 658 R HA -0.159 4.130 4.340 -0.086 0.000 0.237 658 R C 2.195 178.519 176.300 0.040 0.000 1.137 658 R CA 1.574 57.677 56.100 0.005 0.000 0.951 658 R CB 0.032 30.380 30.300 0.079 0.000 0.851 658 R HN 0.157 nan 8.270 nan 0.000 0.434 659 R N 0.094 120.627 120.500 0.055 0.000 2.081 659 R HA -0.124 4.165 4.340 -0.086 0.000 0.235 659 R C 2.256 178.549 176.300 -0.011 0.000 1.131 659 R CA 1.764 57.877 56.100 0.022 0.000 0.960 659 R CB -0.184 30.134 30.300 0.030 0.000 0.856 659 R HN 0.415 nan 8.270 nan 0.000 0.436 660 E N 0.087 120.296 120.200 0.015 0.000 2.051 660 E HA -0.223 4.076 4.350 -0.086 0.000 0.192 660 E C 1.711 178.195 176.600 -0.194 0.000 0.991 660 E CA 1.257 57.644 56.400 -0.021 0.000 0.799 660 E CB -0.216 29.556 29.700 0.121 0.000 0.748 660 E HN 0.205 nan 8.360 nan 0.000 0.449 661 F N 1.514 121.137 119.950 -0.544 0.000 2.065 661 F HA -0.213 4.260 4.527 -0.090 0.000 0.298 661 F C 1.947 177.507 175.800 -0.401 0.000 1.112 661 F CA 1.484 59.008 58.000 -0.793 0.000 1.212 661 F CB -0.217 38.305 39.000 -0.797 0.000 0.975 661 F HN -0.085 nan 8.300 nan 0.000 0.476 662 L N 0.131 121.212 121.223 -0.237 0.000 2.362 662 L HA -0.153 4.135 4.340 -0.086 0.000 0.219 662 L C 2.605 179.335 176.870 -0.234 0.000 1.134 662 L CA 1.061 55.751 54.840 -0.249 0.000 0.807 662 L CB -0.865 41.149 42.059 -0.075 0.000 0.927 662 L HN 0.349 nan 8.230 nan 0.000 0.447 663 S N -0.616 114.967 115.700 -0.196 0.000 2.419 663 S HA -0.264 4.155 4.470 -0.086 0.000 0.233 663 S C 1.776 176.272 174.600 -0.173 0.000 1.016 663 S CA 1.331 59.441 58.200 -0.151 0.000 0.974 663 S CB -0.239 62.901 63.200 -0.100 0.000 0.786 663 S HN 0.553 nan 8.310 nan 0.000 0.492 664 E N 1.839 121.898 120.200 -0.236 0.000 2.038 664 E HA -0.173 4.126 4.350 -0.086 0.000 0.195 664 E C 2.188 178.668 176.600 -0.200 0.000 1.000 664 E CA 1.313 57.599 56.400 -0.189 0.000 0.803 664 E CB -0.651 28.888 29.700 -0.267 0.000 0.750 664 E HN 0.679 nan 8.360 nan 0.000 0.448 665 A N 0.318 122.986 122.820 -0.253 0.000 1.902 665 A HA -0.167 4.101 4.320 -0.086 0.000 0.217 665 A C 2.391 179.846 177.584 -0.214 0.000 1.181 665 A CA 1.792 53.702 52.037 -0.212 0.000 0.623 665 A CB -0.661 18.220 19.000 -0.197 0.000 0.818 665 A HN 0.308 nan 8.150 nan 0.000 0.443 666 S N -0.574 115.005 115.700 -0.202 0.000 2.365 666 S HA -0.185 4.233 4.470 -0.086 0.000 0.225 666 S C 1.874 176.303 174.600 -0.286 0.000 1.039 666 S CA 1.725 59.807 58.200 -0.197 0.000 1.033 666 S CB -0.386 62.722 63.200 -0.153 0.000 0.887 666 S HN 0.531 nan 8.310 nan 0.000 0.447 667 I N 1.118 121.484 120.570 -0.340 0.000 2.333 667 I HA 0.028 4.146 4.170 -0.086 0.000 0.246 667 I C 2.184 177.714 176.117 -0.978 0.000 1.106 667 I CA 1.066 62.010 61.300 -0.593 0.000 1.411 667 I CB -0.323 37.416 38.000 -0.436 0.000 1.082 667 I HN 0.273 nan 8.210 nan 0.000 0.420 668 M N -0.168 119.040 119.600 -0.652 0.000 2.159 668 M HA -0.137 4.291 4.480 -0.086 0.000 0.263 668 M C 2.058 178.094 176.300 -0.438 0.000 1.063 668 M CA 2.022 56.978 55.300 -0.573 0.000 1.110 668 M CB -0.663 31.806 32.600 -0.219 0.000 1.374 668 M HN 0.346 nan 8.290 nan 0.000 0.411 669 G N -0.294 108.301 108.800 -0.341 0.000 2.501 669 G HA2 -0.217 3.691 3.960 -0.086 0.000 0.220 669 G HA3 -0.217 3.691 3.960 -0.086 0.000 0.220 669 G C 1.200 175.954 174.900 -0.243 0.000 1.114 669 G CA 0.502 45.463 45.100 -0.232 0.000 0.757 669 G HN 0.618 nan 8.290 nan 0.000 0.559 670 Q N -0.872 118.677 119.800 -0.418 0.000 2.392 670 Q HA 0.243 4.532 4.340 -0.086 0.000 0.203 670 Q C -0.171 175.725 176.000 -0.173 0.000 0.917 670 Q CA -0.180 55.420 55.803 -0.338 0.000 0.939 670 Q CB 0.389 28.866 28.738 -0.435 0.000 1.063 670 Q HN 0.532 nan 8.270 nan 0.000 0.516 671 F N 0.699 120.587 119.950 -0.104 0.000 2.425 671 F HA 0.387 4.858 4.527 -0.092 0.000 0.331 671 F C 0.284 176.057 175.800 -0.044 0.000 1.085 671 F CA -1.004 56.996 58.000 0.000 0.000 1.028 671 F CB 1.377 40.306 39.000 -0.119 0.000 1.177 671 F HN -0.135 nan 8.300 nan 0.000 0.487 672 E N 3.133 123.427 120.200 0.156 0.000 2.361 672 E HA 0.192 4.491 4.350 -0.086 0.000 0.270 672 E C -1.811 174.640 176.600 -0.248 0.000 0.911 672 E CA -0.499 55.882 56.400 -0.031 0.000 0.818 672 E CB 1.035 30.744 29.700 0.015 0.000 1.332 672 E HN 0.729 nan 8.360 nan 0.000 0.402 673 H N 4.662 123.487 119.070 -0.407 0.000 3.121 673 H HA 0.190 4.697 4.556 -0.083 0.000 0.337 673 H C -2.442 172.717 175.328 -0.281 0.000 1.198 673 H CA -1.349 54.391 56.048 -0.514 0.000 1.274 673 H CB 2.235 31.376 29.762 -1.036 0.000 1.954 673 H HN 0.329 nan 8.280 nan 0.000 0.531 674 P HA -0.023 nan 4.420 nan 0.000 0.225 674 P C -0.048 177.236 177.300 -0.026 0.000 1.148 674 P CA 0.916 63.899 63.100 -0.196 0.000 0.779 674 P CB 0.321 31.868 31.700 -0.255 0.000 0.780 675 N N -0.579 118.244 118.700 0.205 0.000 2.273 675 N HA 0.157 4.846 4.740 -0.086 0.000 0.231 675 N C -0.387 175.174 175.510 0.085 0.000 1.134 675 N CA -0.088 53.050 53.050 0.147 0.000 0.856 675 N CB 0.392 38.972 38.487 0.155 0.000 1.068 675 N HN 0.027 nan 8.380 nan 0.000 0.510 676 I N 1.892 122.508 120.570 0.077 0.000 2.499 676 I HA 0.314 4.433 4.170 -0.086 0.000 0.288 676 I C 0.217 176.397 176.117 0.105 0.000 1.048 676 I CA -1.408 59.944 61.300 0.087 0.000 1.062 676 I CB 1.486 39.455 38.000 -0.051 0.000 1.238 676 I HN 0.056 nan 8.210 nan 0.000 0.426 677 I N 2.949 123.629 120.570 0.184 0.000 2.710 677 I HA 0.248 4.367 4.170 -0.086 0.000 0.286 677 I C 0.483 176.662 176.117 0.102 0.000 1.181 677 I CA -0.196 61.180 61.300 0.126 0.000 1.430 677 I CB 0.358 38.434 38.000 0.127 0.000 1.367 677 I HN 0.626 nan 8.210 nan 0.000 0.577 678 R N 5.324 125.853 120.500 0.049 0.000 2.308 678 R HA 0.430 4.719 4.340 -0.086 0.000 0.305 678 R C -0.788 175.523 176.300 0.018 0.000 1.053 678 R CA -0.872 55.241 56.100 0.021 0.000 0.957 678 R CB 1.165 31.468 30.300 0.004 0.000 1.022 678 R HN 0.757 nan 8.270 nan 0.000 0.461 679 L N 4.044 125.262 121.223 -0.008 0.000 2.367 679 L HA 0.116 4.405 4.340 -0.086 0.000 0.275 679 L C 0.685 177.548 176.870 -0.013 0.000 1.129 679 L CA 0.640 55.467 54.840 -0.021 0.000 0.839 679 L CB 1.154 43.175 42.059 -0.064 0.000 1.133 679 L HN 0.750 nan 8.230 nan 0.000 0.453 680 E N 3.383 123.583 120.200 0.000 0.000 2.127 680 E HA 0.326 4.625 4.350 -0.086 0.000 0.191 680 E C 0.583 177.186 176.600 0.006 0.000 0.964 680 E CA 0.765 57.170 56.400 0.009 0.000 0.832 680 E CB 0.561 30.275 29.700 0.025 0.000 0.790 680 E HN 0.855 nan 8.360 nan 0.000 0.465 681 G N -0.068 108.732 108.800 -0.001 0.000 2.317 681 G HA2 0.348 4.257 3.960 -0.086 0.000 0.293 681 G HA3 0.348 4.257 3.960 -0.086 0.000 0.293 681 G C -1.392 173.501 174.900 -0.012 0.000 1.287 681 G CA -0.230 44.867 45.100 -0.005 0.000 0.850 681 G HN 0.126 nan 8.290 nan 0.000 0.515 682 V N -2.816 117.092 119.914 -0.011 0.000 2.962 682 V HA 0.904 4.973 4.120 -0.086 0.000 0.313 682 V C -0.638 175.458 176.094 0.004 0.000 1.099 682 V CA -1.136 61.160 62.300 -0.008 0.000 0.971 682 V CB 1.685 33.492 31.823 -0.026 0.000 1.028 682 V HN 1.068 nan 8.190 nan 0.000 0.430 683 V N 2.782 122.707 119.914 0.018 0.000 2.350 683 V HA 0.534 4.602 4.120 -0.086 0.000 0.285 683 V C 0.978 177.086 176.094 0.024 0.000 1.014 683 V CA 0.557 62.864 62.300 0.011 0.000 0.831 683 V CB 1.063 32.894 31.823 0.013 0.000 1.000 683 V HN 1.195 nan 8.190 nan 0.000 0.433 684 T N -0.456 114.106 114.554 0.013 0.000 2.975 684 T HA 0.093 4.392 4.350 -0.086 0.000 0.261 684 T C 0.865 175.577 174.700 0.019 0.000 0.984 684 T CA 0.185 62.298 62.100 0.022 0.000 0.911 684 T CB -0.183 68.695 68.868 0.017 0.000 1.127 684 T HN 0.493 nan 8.240 nan 0.000 0.514 685 N N 1.733 120.436 118.700 0.005 0.000 2.336 685 N HA 0.172 4.860 4.740 -0.086 0.000 0.189 685 N C 0.251 175.763 175.510 0.004 0.000 1.113 685 N CA 0.151 53.201 53.050 0.001 0.000 0.858 685 N CB 0.378 38.856 38.487 -0.015 0.000 0.970 685 N HN 0.534 nan 8.380 nan 0.000 0.471 686 S N -1.343 114.362 115.700 0.009 0.000 2.720 686 S HA 0.789 5.208 4.470 -0.086 0.000 0.287 686 S C -0.520 174.097 174.600 0.028 0.000 1.168 686 S CA -1.071 57.136 58.200 0.012 0.000 0.832 686 S CB 1.306 64.504 63.200 -0.002 0.000 1.166 686 S HN -0.038 nan 8.310 nan 0.000 0.493 687 M N 1.464 121.082 119.600 0.031 0.000 2.383 687 M HA 0.869 5.297 4.480 -0.086 0.000 0.325 687 M C -2.682 173.637 176.300 0.032 0.000 1.092 687 M CA -1.882 53.445 55.300 0.046 0.000 0.961 687 M CB 0.039 32.674 32.600 0.059 0.000 1.672 687 M HN 0.822 nan 8.290 nan 0.000 0.438 688 P HA 0.569 nan 4.420 nan 0.000 0.274 688 P C -0.182 177.127 177.300 0.016 0.000 1.237 688 P CA -0.362 62.754 63.100 0.027 0.000 0.793 688 P CB 0.935 32.640 31.700 0.009 0.000 0.977 689 V N 0.724 120.628 119.914 -0.017 0.000 2.775 689 V HA 0.463 4.531 4.120 -0.086 0.000 0.299 689 V C -0.237 175.901 176.094 0.073 0.000 1.062 689 V CA -0.232 62.076 62.300 0.013 0.000 1.063 689 V CB 0.188 32.008 31.823 -0.004 0.000 0.994 689 V HN 0.478 nan 8.190 nan 0.000 0.483 690 M N 5.599 125.280 119.600 0.136 0.000 2.501 690 M HA 0.584 5.012 4.480 -0.086 0.000 0.293 690 M C -1.181 175.201 176.300 0.135 0.000 1.192 690 M CA -0.396 55.002 55.300 0.163 0.000 0.886 690 M CB 2.576 35.227 32.600 0.086 0.000 1.710 690 M HN 0.512 nan 8.290 nan 0.000 0.457 691 I N 3.355 123.988 120.570 0.106 0.000 2.362 691 I HA 0.419 4.537 4.170 -0.086 0.000 0.289 691 I C -1.324 174.802 176.117 0.015 0.000 0.994 691 I CA -0.788 60.498 61.300 -0.023 0.000 1.158 691 I CB 1.469 39.349 38.000 -0.199 0.000 1.315 691 I HN 0.446 nan 8.210 nan 0.000 0.451 692 L N 6.487 127.717 121.223 0.012 0.000 2.313 692 L HA 0.590 4.878 4.340 -0.086 0.000 0.283 692 L C 0.429 177.317 176.870 0.030 0.000 1.013 692 L CA -0.103 54.757 54.840 0.033 0.000 0.816 692 L CB 1.804 43.886 42.059 0.038 0.000 1.236 692 L HN 0.660 nan 8.230 nan 0.000 0.419 693 T N -1.589 112.996 114.554 0.053 0.000 2.888 693 T HA 0.596 4.894 4.350 -0.086 0.000 0.288 693 T C -0.294 174.455 174.700 0.082 0.000 1.063 693 T CA -1.014 61.120 62.100 0.057 0.000 1.010 693 T CB 1.319 70.224 68.868 0.062 0.000 1.214 693 T HN 0.625 nan 8.240 nan 0.000 0.533 694 E N 0.362 120.605 120.200 0.071 0.000 2.436 694 E HA 0.189 4.487 4.350 -0.086 0.000 0.262 694 E C -1.164 175.521 176.600 0.141 0.000 1.063 694 E CA -0.718 55.735 56.400 0.088 0.000 0.944 694 E CB 0.221 29.948 29.700 0.046 0.000 0.950 694 E HN 0.500 nan 8.360 nan 0.000 0.444 695 F N 3.222 123.172 119.950 0.000 0.000 2.410 695 F HA 0.287 4.763 4.527 -0.085 0.000 0.349 695 F C -0.600 175.193 175.800 -0.012 0.000 1.117 695 F CA -1.208 56.792 58.000 -0.000 0.000 1.104 695 F CB 1.129 40.131 39.000 0.003 0.000 1.122 695 F HN 0.367 nan 8.300 nan 0.000 0.483 696 M N 5.969 125.159 119.600 -0.683 0.000 2.055 696 M HA 0.194 4.622 4.480 -0.086 0.000 0.347 696 M C 0.758 176.474 176.300 -0.974 0.000 1.123 696 M CA -0.201 54.734 55.300 -0.609 0.000 1.035 696 M CB 0.988 33.380 32.600 -0.347 0.000 1.484 696 M HN 0.623 nan 8.290 nan 0.000 0.428 697 E N 1.259 120.993 120.200 -0.777 0.000 2.204 697 E HA -0.134 4.165 4.350 -0.086 0.000 0.195 697 E C 0.901 177.334 176.600 -0.279 0.000 0.990 697 E CA 1.161 57.240 56.400 -0.536 0.000 0.821 697 E CB 0.129 29.761 29.700 -0.115 0.000 0.750 697 E HN 0.530 nan 8.360 nan 0.000 0.477 698 N N -0.200 118.314 118.700 -0.310 0.000 2.280 698 N HA 0.123 4.812 4.740 -0.086 0.000 0.192 698 N C 0.623 176.019 175.510 -0.189 0.000 1.109 698 N CA 0.795 53.699 53.050 -0.244 0.000 0.855 698 N CB 0.851 38.978 38.487 -0.601 0.000 0.974 698 N HN 0.186 nan 8.380 nan 0.000 0.482 699 G N 1.100 109.774 108.800 -0.210 0.000 2.552 699 G HA2 -0.253 3.655 3.960 -0.086 0.000 0.265 699 G HA3 -0.253 3.655 3.960 -0.086 0.000 0.265 699 G C -0.144 174.711 174.900 -0.075 0.000 1.234 699 G CA -0.131 44.908 45.100 -0.102 0.000 0.944 699 G HN 0.488 nan 8.290 nan 0.000 0.568 700 A N -0.870 121.955 122.820 0.009 0.000 2.425 700 A HA 0.618 4.886 4.320 -0.086 0.000 0.249 700 A C 1.454 179.092 177.584 0.090 0.000 1.084 700 A CA 0.685 52.739 52.037 0.029 0.000 0.781 700 A CB 0.985 20.014 19.000 0.049 0.000 1.019 700 A HN 1.970 nan 8.150 nan 0.000 0.490 701 L N 1.763 123.030 121.223 0.073 0.000 2.093 701 L HA -0.095 4.193 4.340 -0.086 0.000 0.208 701 L C 2.127 179.123 176.870 0.209 0.000 1.085 701 L CA 2.727 57.653 54.840 0.144 0.000 0.755 701 L CB -0.640 41.463 42.059 0.074 0.000 0.904 701 L HN 0.898 nan 8.230 nan 0.000 0.435 702 D N -1.083 119.414 120.400 0.162 0.000 2.097 702 D HA -0.211 4.377 4.640 -0.086 0.000 0.195 702 D C 1.884 178.291 176.300 0.179 0.000 0.989 702 D CA 1.800 55.905 54.000 0.175 0.000 0.827 702 D CB -0.683 40.227 40.800 0.182 0.000 0.966 702 D HN 0.524 nan 8.370 nan 0.000 0.456 703 S N -0.234 115.570 115.700 0.173 0.000 2.387 703 S HA -0.103 4.315 4.470 -0.086 0.000 0.226 703 S C 2.054 176.772 174.600 0.196 0.000 1.026 703 S CA 0.392 58.687 58.200 0.158 0.000 0.972 703 S CB -1.116 62.165 63.200 0.135 0.000 0.814 703 S HN 0.272 nan 8.310 nan 0.000 0.477 704 F N 2.547 122.554 119.950 0.095 0.000 2.134 704 F HA 0.090 4.564 4.527 -0.088 0.000 0.299 704 F C 1.874 177.787 175.800 0.188 0.000 1.097 704 F CA 1.121 59.194 58.000 0.122 0.000 1.264 704 F CB -0.365 38.698 39.000 0.104 0.000 1.001 704 F HN 0.137 nan 8.300 nan 0.000 0.479 705 L N -0.325 121.029 121.223 0.218 0.000 2.109 705 L HA -0.128 4.161 4.340 -0.086 0.000 0.207 705 L C 2.632 179.601 176.870 0.166 0.000 1.086 705 L CA 0.979 55.953 54.840 0.223 0.000 0.760 705 L CB -0.548 41.669 42.059 0.264 0.000 0.910 705 L HN 0.036 nan 8.230 nan 0.000 0.437 706 R N -0.232 120.332 120.500 0.107 0.000 2.081 706 R HA -0.181 4.107 4.340 -0.086 0.000 0.235 706 R C 2.190 178.463 176.300 -0.045 0.000 1.131 706 R CA 1.198 57.324 56.100 0.043 0.000 0.960 706 R CB -0.458 29.874 30.300 0.053 0.000 0.856 706 R HN 0.185 nan 8.270 nan 0.000 0.436 707 L N 1.235 122.421 121.223 -0.061 0.000 2.201 707 L HA -0.079 4.209 4.340 -0.086 0.000 0.212 707 L C 0.730 177.471 176.870 -0.216 0.000 1.105 707 L CA 1.737 56.510 54.840 -0.113 0.000 0.775 707 L CB -0.097 41.912 42.059 -0.084 0.000 0.913 707 L HN 0.099 nan 8.230 nan 0.000 0.440 708 N N 0.093 118.619 118.700 -0.289 0.000 2.321 708 N HA 0.021 4.710 4.740 -0.086 0.000 0.242 708 N C -0.485 174.737 175.510 -0.481 0.000 1.141 708 N CA -0.125 52.654 53.050 -0.450 0.000 0.864 708 N CB -0.104 37.994 38.487 -0.649 0.000 1.100 708 N HN 0.306 nan 8.380 nan 0.000 0.510 709 D N 0.367 120.515 120.400 -0.420 0.000 2.531 709 D HA 0.055 4.643 4.640 -0.086 0.000 0.239 709 D C 1.388 177.085 176.300 -1.005 0.000 1.144 709 D CA 1.246 54.826 54.000 -0.699 0.000 0.869 709 D CB 0.267 40.843 40.800 -0.373 0.000 1.160 709 D HN 0.467 nan 8.370 nan 0.000 0.484 710 G N 3.683 111.323 108.800 -1.933 0.000 2.166 710 G HA2 -0.372 3.537 3.960 -0.086 0.000 0.260 710 G HA3 -0.372 3.537 3.960 -0.086 0.000 0.260 710 G C 0.851 175.370 174.900 -0.635 0.000 0.986 710 G CA 0.831 45.240 45.100 -1.152 0.000 0.683 710 G HN 0.611 nan 8.290 nan 0.000 0.527 711 Q N -1.370 118.022 119.800 -0.680 0.000 2.319 711 Q HA 0.419 4.707 4.340 -0.086 0.000 0.209 711 Q C 0.341 176.066 176.000 -0.458 0.000 0.884 711 Q CA 0.062 55.540 55.803 -0.543 0.000 0.938 711 Q CB 0.485 28.807 28.738 -0.693 0.000 1.098 711 Q HN 0.602 nan 8.270 nan 0.000 0.517 712 F N 0.465 120.521 119.950 0.177 0.000 2.492 712 F HA 0.308 4.783 4.527 -0.087 0.000 0.327 712 F C 0.895 176.810 175.800 0.192 0.000 1.079 712 F CA -1.343 56.770 58.000 0.188 0.000 0.967 712 F CB 1.427 40.554 39.000 0.211 0.000 1.169 712 F HN -0.183 nan 8.300 nan 0.000 0.472 713 T N -1.440 113.299 114.554 0.308 0.000 2.828 713 T HA 0.181 4.480 4.350 -0.086 0.000 0.290 713 T C 1.061 175.850 174.700 0.149 0.000 1.019 713 T CA -0.807 61.401 62.100 0.181 0.000 1.031 713 T CB 1.311 70.251 68.868 0.120 0.000 1.001 713 T HN 0.366 nan 8.240 nan 0.000 0.531 714 V N 1.369 121.340 119.914 0.096 0.000 2.324 714 V HA -0.157 3.911 4.120 -0.086 0.000 0.250 714 V C 2.603 178.717 176.094 0.034 0.000 1.060 714 V CA 1.508 63.839 62.300 0.050 0.000 1.042 714 V CB -0.840 31.003 31.823 0.034 0.000 0.650 714 V HN 0.782 nan 8.190 nan 0.000 0.450 715 I N -0.305 120.289 120.570 0.041 0.000 2.226 715 I HA -0.257 3.862 4.170 -0.086 0.000 0.245 715 I C 2.566 178.695 176.117 0.020 0.000 1.100 715 I CA 1.661 62.977 61.300 0.027 0.000 1.374 715 I CB -1.135 36.882 38.000 0.028 0.000 1.057 715 I HN 0.469 nan 8.210 nan 0.000 0.413 716 Q N 0.205 120.028 119.800 0.037 0.000 2.084 716 Q HA -0.153 4.135 4.340 -0.086 0.000 0.202 716 Q C 2.427 178.406 176.000 -0.033 0.000 0.978 716 Q CA 1.228 57.033 55.803 0.004 0.000 0.844 716 Q CB -0.089 28.671 28.738 0.037 0.000 0.898 716 Q HN 0.473 nan 8.270 nan 0.000 0.426 717 L N -0.211 121.004 121.223 -0.012 0.000 2.093 717 L HA -0.165 4.123 4.340 -0.086 0.000 0.208 717 L C 2.318 179.159 176.870 -0.049 0.000 1.085 717 L CA 0.642 55.443 54.840 -0.064 0.000 0.755 717 L CB -0.424 41.567 42.059 -0.113 0.000 0.904 717 L HN 0.090 nan 8.230 nan 0.000 0.435 718 V N 0.278 120.178 119.914 -0.022 0.000 2.407 718 V HA -0.198 3.870 4.120 -0.086 0.000 0.248 718 V C 2.641 178.739 176.094 0.007 0.000 1.055 718 V CA 1.959 64.258 62.300 -0.002 0.000 1.049 718 V CB -1.214 30.612 31.823 0.005 0.000 0.662 718 V HN 0.569 nan 8.190 nan 0.000 0.455 719 G N -0.526 108.270 108.800 -0.007 0.000 2.440 719 G HA2 -0.286 3.623 3.960 -0.086 0.000 0.218 719 G HA3 -0.286 3.623 3.960 -0.086 0.000 0.218 719 G C 1.612 176.504 174.900 -0.014 0.000 1.154 719 G CA 1.203 46.297 45.100 -0.010 0.000 0.767 719 G HN 0.439 nan 8.290 nan 0.000 0.552 720 M N -0.100 119.480 119.600 -0.034 0.000 2.086 720 M HA 0.047 4.475 4.480 -0.086 0.000 0.261 720 M C 2.585 178.896 176.300 0.020 0.000 1.067 720 M CA 1.143 56.423 55.300 -0.032 0.000 1.116 720 M CB -0.454 32.110 32.600 -0.061 0.000 1.348 720 M HN 0.126 nan 8.290 nan 0.000 0.407 721 L N -0.667 120.578 121.223 0.038 0.000 2.083 721 L HA -0.197 4.091 4.340 -0.086 0.000 0.209 721 L C 2.821 179.810 176.870 0.199 0.000 1.083 721 L CA 0.984 55.901 54.840 0.128 0.000 0.752 721 L CB -0.727 41.392 42.059 0.100 0.000 0.899 721 L HN 0.332 nan 8.230 nan 0.000 0.433 722 R N 0.621 121.186 120.500 0.108 0.000 2.092 722 R HA -0.116 4.172 4.340 -0.086 0.000 0.231 722 R C 2.135 178.475 176.300 0.066 0.000 1.119 722 R CA 1.537 57.686 56.100 0.082 0.000 0.970 722 R CB -0.577 29.751 30.300 0.046 0.000 0.864 722 R HN 0.390 nan 8.270 nan 0.000 0.440 723 G N 1.185 110.016 108.800 0.052 0.000 2.421 723 G HA2 -0.220 3.688 3.960 -0.086 0.000 0.216 723 G HA3 -0.220 3.688 3.960 -0.086 0.000 0.216 723 G C 1.660 176.591 174.900 0.052 0.000 1.171 723 G CA 0.801 45.926 45.100 0.042 0.000 0.775 723 G HN 0.303 nan 8.290 nan 0.000 0.543 724 I N 1.417 122.037 120.570 0.083 0.000 2.226 724 I HA -0.153 3.965 4.170 -0.086 0.000 0.245 724 I C 3.264 179.414 176.117 0.055 0.000 1.100 724 I CA 1.018 62.380 61.300 0.104 0.000 1.374 724 I CB -0.189 37.938 38.000 0.212 0.000 1.057 724 I HN 0.236 nan 8.210 nan 0.000 0.413 725 A N -0.387 122.474 122.820 0.069 0.000 1.969 725 A HA -0.215 4.054 4.320 -0.086 0.000 0.218 725 A C 2.480 179.978 177.584 -0.143 0.000 1.169 725 A CA 2.072 53.999 52.037 -0.183 0.000 0.635 725 A CB -0.695 18.185 19.000 -0.200 0.000 0.810 725 A HN 0.398 nan 8.150 nan 0.000 0.445 726 S N -0.515 115.161 115.700 -0.040 0.000 2.368 726 S HA -0.013 4.406 4.470 -0.086 0.000 0.224 726 S C 2.081 176.582 174.600 -0.166 0.000 1.029 726 S CA 1.689 59.894 58.200 0.007 0.000 0.988 726 S CB -0.717 62.563 63.200 0.133 0.000 0.838 726 S HN 0.671 nan 8.310 nan 0.000 0.462 727 G N 1.908 110.581 108.800 -0.212 0.000 2.446 727 G HA2 -0.207 3.701 3.960 -0.086 0.000 0.217 727 G HA3 -0.207 3.701 3.960 -0.086 0.000 0.217 727 G C 1.485 176.161 174.900 -0.373 0.000 1.168 727 G CA 1.236 46.091 45.100 -0.409 0.000 0.771 727 G HN 0.435 nan 8.290 nan 0.000 0.551 728 M N 0.157 119.500 119.600 -0.429 0.000 2.159 728 M HA 0.031 4.460 4.480 -0.086 0.000 0.263 728 M C 2.384 178.289 176.300 -0.659 0.000 1.063 728 M CA 1.010 55.870 55.300 -0.734 0.000 1.110 728 M CB -1.083 30.626 32.600 -1.485 0.000 1.374 728 M HN 0.318 nan 8.290 nan 0.000 0.411 729 R N -0.590 119.669 120.500 -0.401 0.000 2.091 729 R HA -0.238 4.051 4.340 -0.086 0.000 0.238 729 R C 2.307 178.561 176.300 -0.076 0.000 1.136 729 R CA 1.777 57.825 56.100 -0.086 0.000 0.959 729 R CB -0.497 29.813 30.300 0.016 0.000 0.856 729 R HN 0.365 nan 8.270 nan 0.000 0.437 730 Y N 0.984 121.106 120.300 -0.296 0.000 2.163 730 Y HA -0.152 4.344 4.550 -0.089 0.000 0.288 730 Y C 1.897 177.621 175.900 -0.292 0.000 1.136 730 Y CA 1.678 59.599 58.100 -0.299 0.000 1.147 730 Y CB -0.229 37.891 38.460 -0.568 0.000 0.987 730 Y HN 0.019 nan 8.280 nan 0.000 0.509 731 L N -0.153 120.888 121.223 -0.302 0.000 2.017 731 L HA -0.234 4.054 4.340 -0.086 0.000 0.208 731 L C 2.822 179.611 176.870 -0.136 0.000 1.073 731 L CA 1.252 55.911 54.840 -0.301 0.000 0.745 731 L CB -1.100 40.909 42.059 -0.083 0.000 0.894 731 L HN 0.348 nan 8.230 nan 0.000 0.432 732 A N 0.017 122.787 122.820 -0.082 0.000 1.908 732 A HA -0.270 3.999 4.320 -0.086 0.000 0.218 732 A C 2.190 179.763 177.584 -0.018 0.000 1.181 732 A CA 1.965 54.020 52.037 0.030 0.000 0.627 732 A CB -0.519 18.583 19.000 0.169 0.000 0.818 732 A HN 0.410 nan 8.150 nan 0.000 0.445 733 E N -0.316 119.830 120.200 -0.090 0.000 2.118 733 E HA -0.142 4.157 4.350 -0.086 0.000 0.195 733 E C 1.625 178.137 176.600 -0.146 0.000 0.992 733 E CA 1.371 57.707 56.400 -0.107 0.000 0.804 733 E CB -0.227 29.396 29.700 -0.127 0.000 0.741 733 E HN 0.480 nan 8.360 nan 0.000 0.458 734 M N 0.047 119.502 119.600 -0.242 0.000 2.563 734 M HA 0.145 4.574 4.480 -0.086 0.000 0.231 734 M C 0.346 176.649 176.300 0.004 0.000 1.136 734 M CA 0.427 55.631 55.300 -0.159 0.000 1.026 734 M CB -0.370 32.073 32.600 -0.262 0.000 1.597 734 M HN -0.018 nan 8.290 nan 0.000 0.495 735 S N 0.071 115.781 115.700 0.018 0.000 3.521 735 S HA -0.216 4.202 4.470 -0.086 0.000 0.328 735 S C -0.196 174.477 174.600 0.122 0.000 1.165 735 S CA 0.635 58.873 58.200 0.062 0.000 0.941 735 S CB -2.275 60.954 63.200 0.049 0.000 0.951 735 S HN 0.666 nan 8.310 nan 0.000 0.539 736 Y N 1.679 121.990 120.300 0.019 0.000 2.367 736 Y HA 0.509 5.008 4.550 -0.085 0.000 0.342 736 Y C -0.050 175.905 175.900 0.092 0.000 0.979 736 Y CA -0.689 57.456 58.100 0.075 0.000 1.161 736 Y CB 0.803 39.338 38.460 0.125 0.000 1.155 736 Y HN 0.062 nan 8.280 nan 0.000 0.503 737 V N 7.084 126.781 119.914 -0.362 0.000 2.406 737 V HA 0.033 4.101 4.120 -0.086 0.000 0.272 737 V C 1.163 177.000 176.094 -0.428 0.000 1.043 737 V CA -0.336 61.845 62.300 -0.198 0.000 0.915 737 V CB 0.879 32.672 31.823 -0.050 0.000 0.988 737 V HN 0.898 nan 8.190 nan 0.000 0.466 738 H N 5.314 124.312 119.070 -0.121 0.000 2.333 738 H HA -0.009 4.476 4.556 -0.119 0.000 0.302 738 H C 1.626 176.940 175.328 -0.022 0.000 1.075 738 H CA 1.999 58.060 56.048 0.021 0.000 1.348 738 H CB 0.393 30.276 29.762 0.201 0.000 1.393 738 H HN 0.746 nan 8.280 nan 0.000 0.509 739 R N -1.027 119.631 120.500 0.264 0.000 3.746 739 R HA -0.178 4.111 4.340 -0.086 0.000 0.465 739 R C -0.283 176.293 176.300 0.460 0.000 0.725 739 R CA 1.402 57.651 56.100 0.249 0.000 1.545 739 R CB -1.426 28.726 30.300 -0.247 0.000 2.197 739 R HN 0.309 nan 8.270 nan 0.000 0.438 740 D N 0.377 121.120 120.400 0.571 0.000 2.952 740 D HA 0.163 4.751 4.640 -0.086 0.000 0.373 740 D C -1.174 175.260 176.300 0.222 0.000 1.360 740 D CA -0.421 53.820 54.000 0.402 0.000 0.788 740 D CB 0.418 41.403 40.800 0.308 0.000 1.192 740 D HN 0.040 nan 8.370 nan 0.000 0.462 741 L N 1.649 122.955 121.223 0.139 0.000 2.385 741 L HA 0.660 4.948 4.340 -0.086 0.000 0.281 741 L C -0.668 176.187 176.870 -0.026 0.000 1.106 741 L CA 0.052 54.824 54.840 -0.113 0.000 0.856 741 L CB 0.271 42.330 42.059 -0.001 0.000 1.186 741 L HN 0.175 nan 8.230 nan 0.000 0.453 742 A N 4.007 126.716 122.820 -0.185 0.000 2.604 742 A HA 0.710 4.978 4.320 -0.086 0.000 0.295 742 A C 0.570 178.094 177.584 -0.100 0.000 1.067 742 A CA -0.157 51.689 52.037 -0.318 0.000 0.683 742 A CB 0.812 19.130 19.000 -1.137 0.000 1.281 742 A HN 1.001 nan 8.150 nan 0.000 0.407 743 A N 1.213 124.084 122.820 0.085 0.000 1.978 743 A HA -0.176 4.093 4.320 -0.086 0.000 0.220 743 A C 1.964 179.565 177.584 0.028 0.000 1.170 743 A CA 2.029 54.116 52.037 0.084 0.000 0.636 743 A CB -0.619 18.482 19.000 0.168 0.000 0.810 743 A HN 1.107 nan 8.150 nan 0.000 0.448 744 R N -0.834 119.660 120.500 -0.010 0.000 2.200 744 R HA -0.067 4.221 4.340 -0.086 0.000 0.234 744 R C 0.440 176.708 176.300 -0.054 0.000 1.127 744 R CA 1.609 57.694 56.100 -0.024 0.000 0.989 744 R CB -0.468 29.800 30.300 -0.053 0.000 0.869 744 R HN 0.353 nan 8.270 nan 0.000 0.459 745 N N 0.413 119.057 118.700 -0.093 0.000 2.230 745 N HA 0.157 4.845 4.740 -0.086 0.000 0.202 745 N C -0.615 174.840 175.510 -0.092 0.000 1.119 745 N CA 0.109 53.104 53.050 -0.091 0.000 0.851 745 N CB 0.596 39.025 38.487 -0.097 0.000 0.990 745 N HN 0.133 nan 8.380 nan 0.000 0.497 746 I N 1.806 122.337 120.570 -0.065 0.000 2.336 746 I HA 0.329 4.447 4.170 -0.086 0.000 0.292 746 I C 0.263 176.345 176.117 -0.058 0.000 0.991 746 I CA -0.541 60.726 61.300 -0.055 0.000 1.227 746 I CB 1.144 39.125 38.000 -0.032 0.000 1.366 746 I HN -0.228 nan 8.210 nan 0.000 0.466 747 L N 6.149 127.325 121.223 -0.078 0.000 2.331 747 L HA 0.692 4.981 4.340 -0.086 0.000 0.275 747 L C -0.470 176.298 176.870 -0.169 0.000 1.022 747 L CA -0.997 53.773 54.840 -0.118 0.000 0.812 747 L CB 2.161 44.153 42.059 -0.113 0.000 1.257 747 L HN 0.198 nan 8.230 nan 0.000 0.435 748 V N 1.282 121.038 119.914 -0.263 0.000 2.531 748 V HA 0.339 4.408 4.120 -0.086 0.000 0.301 748 V C -0.268 175.595 176.094 -0.385 0.000 1.034 748 V CA -0.872 61.210 62.300 -0.363 0.000 0.865 748 V CB 1.646 33.102 31.823 -0.611 0.000 0.995 748 V HN 0.904 nan 8.190 nan 0.000 0.424 749 N N 2.886 121.410 118.700 -0.293 0.000 2.495 749 N HA 0.198 4.886 4.740 -0.086 0.000 0.294 749 N C 1.382 176.764 175.510 -0.213 0.000 1.276 749 N CA -0.020 52.885 53.050 -0.241 0.000 0.973 749 N CB 0.559 38.949 38.487 -0.161 0.000 1.143 749 N HN 0.508 nan 8.380 nan 0.000 0.589 750 S N -1.100 114.523 115.700 -0.129 0.000 2.399 750 S HA -0.094 4.324 4.470 -0.086 0.000 0.231 750 S C 0.638 175.208 174.600 -0.049 0.000 1.022 750 S CA 0.682 58.843 58.200 -0.066 0.000 0.983 750 S CB -0.564 62.627 63.200 -0.016 0.000 0.803 750 S HN 0.625 nan 8.310 nan 0.000 0.480 751 N N 1.694 120.354 118.700 -0.066 0.000 2.322 751 N HA 0.356 5.045 4.740 -0.086 0.000 0.216 751 N C 0.198 175.657 175.510 -0.086 0.000 1.144 751 N CA 0.141 53.160 53.050 -0.052 0.000 0.830 751 N CB 0.017 38.479 38.487 -0.042 0.000 1.034 751 N HN 0.446 nan 8.380 nan 0.000 0.484 752 L N -1.549 119.593 121.223 -0.136 0.000 4.429 752 L HA -0.217 4.072 4.340 -0.086 0.000 0.422 752 L C -0.435 176.334 176.870 -0.168 0.000 1.149 752 L CA 0.164 54.887 54.840 -0.195 0.000 0.972 752 L CB -2.140 39.793 42.059 -0.210 0.000 2.059 752 L HN -0.073 nan 8.230 nan 0.000 0.870 753 V N 0.240 120.070 119.914 -0.141 0.000 2.521 753 V HA 0.028 4.096 4.120 -0.086 0.000 0.286 753 V C 0.907 176.926 176.094 -0.125 0.000 1.034 753 V CA 0.098 62.332 62.300 -0.111 0.000 1.045 753 V CB 1.155 32.925 31.823 -0.088 0.000 0.974 753 V HN 0.327 nan 8.190 nan 0.000 0.480 754 C N 6.474 125.720 119.300 -0.090 0.000 2.319 754 C HA 0.570 4.978 4.460 -0.086 0.000 0.335 754 C C 0.333 175.297 174.990 -0.044 0.000 1.274 754 C CA -0.998 57.972 59.018 -0.079 0.000 1.806 754 C CB 0.148 27.857 27.740 -0.052 0.000 2.329 754 C HN 0.850 nan 8.230 nan 0.000 0.524 755 K N 2.437 122.810 120.400 -0.046 0.000 2.427 755 K HA 0.544 4.812 4.320 -0.086 0.000 0.252 755 K C -1.110 175.489 176.600 -0.002 0.000 0.931 755 K CA -0.602 55.680 56.287 -0.009 0.000 0.793 755 K CB 2.021 34.518 32.500 -0.004 0.000 1.211 755 K HN 0.405 nan 8.250 nan 0.000 0.426 756 V N 2.341 122.274 119.914 0.031 0.000 2.637 756 V HA 0.092 4.160 4.120 -0.086 0.000 0.296 756 V C 0.607 176.714 176.094 0.021 0.000 1.046 756 V CA 0.113 62.422 62.300 0.014 0.000 1.066 756 V CB 0.841 32.703 31.823 0.065 0.000 0.968 756 V HN 1.013 nan 8.190 nan 0.000 0.483 757 S N 1.958 117.541 115.700 -0.196 0.000 2.851 757 S HA 0.647 5.065 4.470 -0.086 0.000 0.317 757 S C -0.445 173.783 174.600 -0.620 0.000 1.144 757 S CA -0.230 57.767 58.200 -0.338 0.000 0.862 757 S CB 1.630 64.764 63.200 -0.110 0.000 1.259 757 S HN 0.876 nan 8.310 nan 0.000 0.564 758 D N -0.264 119.863 120.400 -0.455 0.000 3.241 758 D HA -0.123 4.466 4.640 -0.086 0.000 0.248 758 D C -1.301 174.676 176.300 -0.538 0.000 1.093 758 D CA 0.586 54.394 54.000 -0.320 0.000 0.940 758 D CB -1.764 38.966 40.800 -0.116 0.000 0.980 758 D HN 0.451 nan 8.370 nan 0.000 0.421 759 F N 0.395 120.325 119.950 -0.033 0.000 2.497 759 F HA 0.856 5.341 4.527 -0.071 0.000 0.331 759 F C 1.544 177.300 175.800 -0.073 0.000 1.060 759 F CA 0.450 58.423 58.000 -0.046 0.000 0.989 759 F CB 2.320 41.279 39.000 -0.068 0.000 1.245 759 F HN 0.276 nan 8.300 nan 0.000 0.486 760 G N 0.315 109.234 108.800 0.199 0.000 2.358 760 G HA2 0.292 4.201 3.960 -0.086 0.000 0.301 760 G HA3 0.292 4.201 3.960 -0.086 0.000 0.301 760 G C -1.154 173.771 174.900 0.043 0.000 1.539 760 G CA -0.950 44.171 45.100 0.036 0.000 0.893 760 G HN 0.606 nan 8.290 nan 0.000 0.636 761 L N 0.872 122.086 121.223 -0.016 0.000 2.808 761 L HA 0.263 4.551 4.340 -0.086 0.000 0.246 761 L C 1.579 178.404 176.870 -0.076 0.000 1.153 761 L CA 0.231 55.053 54.840 -0.030 0.000 0.956 761 L CB 0.361 42.413 42.059 -0.012 0.000 1.270 761 L HN 0.635 nan 8.230 nan 0.000 0.528 762 S N 0.171 115.819 115.700 -0.086 0.000 2.603 762 S HA 0.394 4.812 4.470 -0.086 0.000 0.268 762 S C 0.241 174.732 174.600 -0.182 0.000 1.317 762 S CA -0.585 57.568 58.200 -0.077 0.000 1.012 762 S CB 1.312 64.510 63.200 -0.002 0.000 0.926 762 S HN 0.210 nan 8.310 nan 0.000 0.539 763 R N 0.226 120.646 120.500 -0.134 0.000 2.500 763 R HA 0.424 4.713 4.340 -0.086 0.000 0.277 763 R C -0.504 175.712 176.300 -0.140 0.000 1.026 763 R CA -0.515 55.476 56.100 -0.183 0.000 1.058 763 R CB 0.563 30.833 30.300 -0.050 0.000 1.078 763 R HN 0.650 nan 8.270 nan 0.000 0.509 764 F N 1.974 121.890 119.950 -0.056 0.000 2.496 764 F HA 0.025 4.597 4.527 0.076 0.000 0.344 764 F C 1.307 177.117 175.800 0.016 0.000 1.155 764 F CA -0.482 57.506 58.000 -0.020 0.000 1.302 764 F CB 0.352 39.337 39.000 -0.025 0.000 1.159 764 F HN 0.163 nan 8.300 nan 0.000 0.595 780 G N -0.578 108.349 108.800 0.211 0.000 2.795 780 G HA2 0.290 4.199 3.960 -0.086 0.000 0.664 780 G HA3 0.290 4.199 3.960 -0.086 0.000 0.664 780 G C -0.634 174.444 174.900 0.296 0.000 1.381 780 G CA 0.178 45.433 45.100 0.259 0.000 0.853 780 G HN 0.993 nan 8.290 nan 0.000 0.545 781 K N -0.589 119.877 120.400 0.109 0.000 2.123 781 K HA 0.656 4.924 4.320 -0.086 0.000 0.259 781 K C 1.002 177.349 176.600 -0.421 0.000 0.960 781 K CA -0.544 55.709 56.287 -0.056 0.000 0.872 781 K CB 1.454 33.935 32.500 -0.031 0.000 1.079 781 K HN 0.659 nan 8.250 nan 0.000 0.440 782 I N 4.529 124.736 120.570 -0.605 0.000 2.741 782 I HA 0.027 4.146 4.170 -0.086 0.000 0.288 782 I C -1.608 174.280 176.117 -0.381 0.000 1.192 782 I CA -1.014 59.760 61.300 -0.876 0.000 1.426 782 I CB 0.531 38.321 38.000 -0.350 0.000 1.367 782 I HN 0.448 nan 8.210 nan 0.000 0.563 783 P HA 0.129 nan 4.420 nan 0.000 0.256 783 P C 0.869 178.310 177.300 0.236 0.000 1.689 783 P CA -0.279 62.886 63.100 0.109 0.000 1.124 783 P CB 0.536 32.350 31.700 0.191 0.000 1.766 784 I N 2.880 123.512 120.570 0.103 0.000 2.151 784 I HA -0.238 3.880 4.170 -0.086 0.000 0.243 784 I C 2.259 178.365 176.117 -0.018 0.000 1.080 784 I CA 1.655 62.952 61.300 -0.005 0.000 1.339 784 I CB -0.959 36.991 38.000 -0.083 0.000 1.039 784 I HN 0.336 nan 8.210 nan 0.000 0.409 785 R N -0.750 119.728 120.500 -0.036 0.000 2.193 785 R HA -0.163 4.126 4.340 -0.086 0.000 0.229 785 R C 1.859 178.019 176.300 -0.233 0.000 1.110 785 R CA 1.077 57.001 56.100 -0.293 0.000 0.988 785 R CB -0.099 29.800 30.300 -0.669 0.000 0.871 785 R HN 0.490 nan 8.270 nan 0.000 0.458 786 W N 0.071 121.488 121.300 0.194 0.000 3.220 786 W HA 0.193 4.801 4.660 -0.086 0.000 0.328 786 W C -0.117 176.595 176.519 0.321 0.000 1.205 786 W CA -0.112 57.409 57.345 0.292 0.000 1.773 786 W CB 0.503 30.113 29.460 0.250 0.000 1.086 786 W HN -0.159 nan 8.180 nan 0.000 0.622 787 T N 1.301 116.029 114.554 0.290 0.000 2.795 787 T HA 0.528 4.827 4.350 -0.086 0.000 0.282 787 T C 0.353 174.808 174.700 -0.409 0.000 0.980 787 T CA -0.368 61.785 62.100 0.088 0.000 1.012 787 T CB 2.107 71.020 68.868 0.074 0.000 0.936 787 T HN -0.040 nan 8.240 nan 0.000 0.457 788 A N 5.318 127.781 122.820 -0.596 0.000 2.520 788 A HA 0.340 4.609 4.320 -0.086 0.000 0.235 788 A C -0.870 176.192 177.584 -0.869 0.000 1.065 788 A CA -1.038 50.281 52.037 -1.198 0.000 0.764 788 A CB -0.097 18.606 19.000 -0.495 0.000 1.002 788 A HN 0.551 nan 8.150 nan 0.000 0.502 789 P HA -0.207 nan 4.420 nan 0.000 0.216 789 P C 1.154 178.156 177.300 -0.497 0.000 1.150 789 P CA 1.656 64.388 63.100 -0.612 0.000 0.837 789 P CB 0.039 31.438 31.700 -0.501 0.000 0.786 790 E N 0.576 120.540 120.200 -0.394 0.000 2.208 790 E HA -0.089 4.209 4.350 -0.086 0.000 0.193 790 E C 1.816 178.215 176.600 -0.333 0.000 0.988 790 E CA 1.337 57.566 56.400 -0.286 0.000 0.828 790 E CB -1.026 28.670 29.700 -0.006 0.000 0.763 790 E HN 0.158 nan 8.360 nan 0.000 0.478 791 A N 1.564 124.116 122.820 -0.446 0.000 1.930 791 A HA 0.065 4.333 4.320 -0.086 0.000 0.215 791 A C 2.386 179.630 177.584 -0.567 0.000 1.176 791 A CA 0.815 52.433 52.037 -0.699 0.000 0.632 791 A CB -0.508 17.876 19.000 -1.027 0.000 0.819 791 A HN 0.211 nan 8.150 nan 0.000 0.445 792 I N -0.105 120.203 120.570 -0.438 0.000 2.142 792 I HA -0.290 3.828 4.170 -0.086 0.000 0.240 792 I C 2.972 178.883 176.117 -0.342 0.000 1.078 792 I CA 1.259 62.367 61.300 -0.321 0.000 1.343 792 I CB -0.306 37.506 38.000 -0.313 0.000 1.046 792 I HN 0.350 nan 8.210 nan 0.000 0.405 793 A N 0.263 122.761 122.820 -0.538 0.000 1.897 793 A HA -0.088 4.180 4.320 -0.086 0.000 0.215 793 A C 1.841 179.069 177.584 -0.593 0.000 1.181 793 A CA 1.482 53.071 52.037 -0.747 0.000 0.620 793 A CB -0.633 17.580 19.000 -1.312 0.000 0.821 793 A HN 0.479 nan 8.150 nan 0.000 0.443 794 F N -2.630 117.246 119.950 -0.123 0.000 2.746 794 F HA 0.181 4.658 4.527 -0.082 0.000 0.320 794 F C 1.206 176.962 175.800 -0.073 0.000 1.097 794 F CA 0.065 58.015 58.000 -0.084 0.000 1.195 794 F CB 0.726 39.677 39.000 -0.082 0.000 1.056 794 F HN -0.067 nan 8.300 nan 0.000 0.562 795 R N 0.496 120.984 120.500 -0.020 0.000 3.641 795 R HA -0.154 4.134 4.340 -0.086 0.000 0.286 795 R C -0.499 175.817 176.300 0.027 0.000 1.153 795 R CA 0.261 56.368 56.100 0.012 0.000 0.775 795 R CB -3.000 27.424 30.300 0.208 0.000 1.215 795 R HN 0.093 nan 8.270 nan 0.000 0.474 796 K N 0.659 121.002 120.400 -0.096 0.000 2.257 796 K HA 0.401 4.669 4.320 -0.086 0.000 0.270 796 K C -0.291 176.222 176.600 -0.145 0.000 1.098 796 K CA -0.356 55.923 56.287 -0.013 0.000 0.943 796 K CB 0.112 32.636 32.500 0.040 0.000 1.316 796 K HN 0.203 nan 8.250 nan 0.000 0.447 797 F N 1.195 121.198 119.950 0.088 0.000 2.408 797 F HA 0.309 4.787 4.527 -0.081 0.000 0.344 797 F C 1.245 177.091 175.800 0.078 0.000 1.112 797 F CA -0.250 57.807 58.000 0.094 0.000 1.096 797 F CB 1.512 40.573 39.000 0.102 0.000 1.129 797 F HN 0.366 nan 8.300 nan 0.000 0.486 798 T N -1.943 112.758 114.554 0.245 0.000 2.812 798 T HA 0.271 4.569 4.350 -0.086 0.000 0.294 798 T C 0.597 175.425 174.700 0.214 0.000 1.159 798 T CA -0.757 61.451 62.100 0.179 0.000 1.008 798 T CB 1.399 70.341 68.868 0.124 0.000 1.289 798 T HN 0.257 nan 8.240 nan 0.000 0.514 799 S N 0.100 115.917 115.700 0.195 0.000 2.419 799 S HA -0.013 4.405 4.470 -0.086 0.000 0.233 799 S C 2.342 177.092 174.600 0.250 0.000 1.016 799 S CA 1.162 59.525 58.200 0.272 0.000 0.974 799 S CB -0.858 62.495 63.200 0.256 0.000 0.786 799 S HN 0.882 nan 8.310 nan 0.000 0.492 800 A N 1.747 124.661 122.820 0.156 0.000 1.930 800 A HA -0.085 4.184 4.320 -0.086 0.000 0.217 800 A C 2.330 180.032 177.584 0.196 0.000 1.175 800 A CA 1.784 53.892 52.037 0.118 0.000 0.627 800 A CB -0.803 18.249 19.000 0.086 0.000 0.815 800 A HN 0.617 nan 8.150 nan 0.000 0.443 801 S N 0.097 115.925 115.700 0.214 0.000 2.402 801 S HA -0.154 4.264 4.470 -0.086 0.000 0.229 801 S C 1.360 176.199 174.600 0.398 0.000 1.021 801 S CA 1.261 59.612 58.200 0.253 0.000 0.974 801 S CB -0.463 62.814 63.200 0.129 0.000 0.800 801 S HN 0.472 nan 8.310 nan 0.000 0.484 802 D N 2.510 123.161 120.400 0.418 0.000 2.182 802 D HA 0.040 4.628 4.640 -0.086 0.000 0.201 802 D C 2.190 178.855 176.300 0.608 0.000 0.986 802 D CA 1.370 55.684 54.000 0.524 0.000 0.847 802 D CB -0.595 40.529 40.800 0.541 0.000 0.942 802 D HN 0.561 nan 8.370 nan 0.000 0.467 803 A N 0.777 123.819 122.820 0.371 0.000 1.930 803 A HA -0.168 4.101 4.320 -0.086 0.000 0.217 803 A C 2.115 179.888 177.584 0.317 0.000 1.175 803 A CA 1.036 53.120 52.037 0.079 0.000 0.627 803 A CB -1.053 17.774 19.000 -0.288 0.000 0.815 803 A HN 0.409 nan 8.150 nan 0.000 0.443 804 W N 1.703 123.148 121.300 0.241 0.000 2.317 804 W HA -0.199 4.406 4.660 -0.092 0.000 0.318 804 W C 2.078 178.877 176.519 0.468 0.000 1.227 804 W CA 2.259 59.822 57.345 0.364 0.000 1.269 804 W CB -0.861 28.774 29.460 0.291 0.000 1.155 804 W HN 0.398 nan 8.180 nan 0.000 0.484 805 S N -0.058 116.112 115.700 0.784 0.000 2.370 805 S HA -0.285 4.133 4.470 -0.086 0.000 0.226 805 S C 1.516 176.446 174.600 0.550 0.000 1.033 805 S CA 1.712 60.329 58.200 0.695 0.000 1.011 805 S CB -1.225 62.338 63.200 0.605 0.000 0.852 805 S HN 0.426 nan 8.310 nan 0.000 0.457 806 Y N 2.557 123.104 120.300 0.413 0.000 2.165 806 Y HA -0.127 4.368 4.550 -0.091 0.000 0.286 806 Y C 2.398 178.426 175.900 0.213 0.000 1.155 806 Y CA 1.269 59.564 58.100 0.325 0.000 1.164 806 Y CB -0.957 37.763 38.460 0.433 0.000 0.978 806 Y HN 0.226 nan 8.280 nan 0.000 0.513 807 G N 0.721 109.591 108.800 0.117 0.000 2.440 807 G HA2 -0.248 3.661 3.960 -0.086 0.000 0.218 807 G HA3 -0.248 3.661 3.960 -0.086 0.000 0.218 807 G C 1.562 176.579 174.900 0.195 0.000 1.154 807 G CA 1.233 46.206 45.100 -0.210 0.000 0.767 807 G HN 0.398 nan 8.290 nan 0.000 0.552 808 I N 0.995 121.890 120.570 0.542 0.000 2.179 808 I HA -0.128 3.991 4.170 -0.086 0.000 0.242 808 I C 2.983 179.331 176.117 0.384 0.000 1.088 808 I CA 0.740 62.325 61.300 0.476 0.000 1.357 808 I CB -1.286 36.915 38.000 0.336 0.000 1.051 808 I HN 0.040 nan 8.210 nan 0.000 0.409 809 V N 0.792 120.866 119.914 0.267 0.000 2.332 809 V HA -0.312 3.757 4.120 -0.086 0.000 0.248 809 V C 2.676 178.762 176.094 -0.012 0.000 1.055 809 V CA 1.770 64.153 62.300 0.138 0.000 1.038 809 V CB -0.582 31.246 31.823 0.009 0.000 0.651 809 V HN 0.344 nan 8.190 nan 0.000 0.450 810 M N -1.625 117.851 119.600 -0.206 0.000 2.082 810 M HA -0.273 4.155 4.480 -0.086 0.000 0.258 810 M C 2.069 178.374 176.300 0.009 0.000 1.069 810 M CA 2.620 57.810 55.300 -0.184 0.000 1.102 810 M CB -0.537 31.908 32.600 -0.257 0.000 1.336 810 M HN 0.562 nan 8.290 nan 0.000 0.404 811 W N 1.558 122.851 121.300 -0.013 0.000 2.358 811 W HA -0.182 4.426 4.660 -0.086 0.000 0.303 811 W C 2.077 178.620 176.519 0.040 0.000 1.208 811 W CA 1.748 59.132 57.345 0.066 0.000 1.274 811 W CB -0.076 29.508 29.460 0.206 0.000 1.138 811 W HN 0.198 nan 8.180 nan 0.000 0.515 812 E N -0.368 120.048 120.200 0.359 0.000 2.058 812 E HA -0.264 4.034 4.350 -0.086 0.000 0.194 812 E C 2.077 178.655 176.600 -0.037 0.000 0.997 812 E CA 1.985 58.512 56.400 0.212 0.000 0.801 812 E CB -0.642 29.260 29.700 0.337 0.000 0.746 812 E HN 0.168 nan 8.360 nan 0.000 0.450 813 V N 1.241 121.117 119.914 -0.064 0.000 2.295 813 V HA -0.256 3.812 4.120 -0.086 0.000 0.246 813 V C 2.200 178.074 176.094 -0.367 0.000 1.049 813 V CA 1.406 63.601 62.300 -0.174 0.000 1.024 813 V CB -0.291 31.452 31.823 -0.134 0.000 0.648 813 V HN 0.341 nan 8.190 nan 0.000 0.447 814 M N -0.417 118.989 119.600 -0.324 0.000 2.476 814 M HA -0.003 4.425 4.480 -0.086 0.000 0.262 814 M C 1.885 177.954 176.300 -0.385 0.000 1.079 814 M CA 1.126 56.210 55.300 -0.360 0.000 1.104 814 M CB -1.092 31.361 32.600 -0.245 0.000 1.409 814 M HN 0.300 nan 8.290 nan 0.000 0.467 815 S N -0.803 114.620 115.700 -0.462 0.000 2.577 815 S HA 0.198 4.616 4.470 -0.086 0.000 0.219 815 S C 0.104 174.664 174.600 -0.067 0.000 0.962 815 S CA -0.433 57.528 58.200 -0.399 0.000 0.921 815 S CB -0.388 62.274 63.200 -0.897 0.000 0.789 815 S HN 0.469 nan 8.310 nan 0.000 0.497 816 F N 1.344 121.215 119.950 -0.132 0.000 3.067 816 F HA -0.241 4.235 4.527 -0.085 0.000 0.279 816 F C 1.259 177.044 175.800 -0.025 0.000 0.945 816 F CA 0.661 58.629 58.000 -0.054 0.000 0.948 816 F CB -1.903 37.054 39.000 -0.072 0.000 0.898 816 F HN 0.392 nan 8.300 nan 0.000 0.746 817 G N -0.365 108.490 108.800 0.090 0.000 2.137 817 G HA2 -0.273 3.635 3.960 -0.086 0.000 0.237 817 G HA3 -0.273 3.635 3.960 -0.086 0.000 0.237 817 G C 0.020 175.009 174.900 0.148 0.000 1.002 817 G CA 0.084 45.266 45.100 0.138 0.000 0.702 817 G HN 0.620 nan 8.290 nan 0.000 0.515 818 E N 0.303 120.565 120.200 0.103 0.000 2.437 818 E HA 0.327 4.625 4.350 -0.086 0.000 0.263 818 E C 0.987 177.812 176.600 0.375 0.000 1.030 818 E CA -0.408 56.097 56.400 0.175 0.000 0.934 818 E CB 0.292 30.063 29.700 0.118 0.000 0.943 818 E HN 0.441 nan 8.360 nan 0.000 0.444 819 R N 4.682 125.401 120.500 0.365 0.000 2.449 819 R HA 0.144 4.432 4.340 -0.086 0.000 0.296 819 R C -2.063 174.458 176.300 0.368 0.000 1.047 819 R CA -1.509 54.814 56.100 0.372 0.000 1.018 819 R CB 0.190 30.683 30.300 0.322 0.000 0.962 819 R HN 0.380 nan 8.270 nan 0.000 0.428 820 P HA -0.065 nan 4.420 nan 0.000 0.264 820 P C -1.133 176.030 177.300 -0.229 0.000 1.193 820 P CA 0.416 63.286 63.100 -0.382 0.000 0.763 820 P CB 0.090 31.448 31.700 -0.571 0.000 0.810 821 Y N 0.703 120.764 120.300 -0.398 0.000 3.168 821 Y HA -0.204 4.290 4.550 -0.093 0.000 0.207 821 Y C 1.453 177.235 175.900 -0.197 0.000 1.280 821 Y CA 0.337 58.250 58.100 -0.311 0.000 1.235 821 Y CB -2.531 35.723 38.460 -0.344 0.000 1.370 821 Y HN 0.613 nan 8.280 nan 0.000 0.537 822 W N 1.407 122.730 121.300 0.039 0.000 2.364 822 W HA -0.160 4.446 4.660 -0.091 0.000 0.281 822 W C 1.059 177.602 176.519 0.040 0.000 1.219 822 W CA 1.475 58.859 57.345 0.065 0.000 1.220 822 W CB -0.356 29.168 29.460 0.107 0.000 1.127 822 W HN 0.501 nan 8.180 nan 0.000 0.556 823 D N 0.211 120.064 120.400 -0.911 0.000 2.325 823 D HA 0.119 4.708 4.640 -0.086 0.000 0.225 823 D C 0.341 176.376 176.300 -0.442 0.000 1.096 823 D CA 0.214 53.637 54.000 -0.962 0.000 0.844 823 D CB -0.561 39.383 40.800 -1.427 0.000 0.925 823 D HN 0.124 nan 8.370 nan 0.000 0.513 824 M N 0.489 119.919 119.600 -0.282 0.000 2.464 824 M HA 0.278 4.706 4.480 -0.086 0.000 0.308 824 M C 0.002 176.212 176.300 -0.150 0.000 1.127 824 M CA -0.876 54.288 55.300 -0.226 0.000 0.913 824 M CB 2.622 35.062 32.600 -0.266 0.000 1.689 824 M HN -0.062 nan 8.290 nan 0.000 0.445 825 S N 1.120 116.735 115.700 -0.142 0.000 2.608 825 S HA 0.222 4.640 4.470 -0.086 0.000 0.261 825 S C 0.684 175.193 174.600 -0.152 0.000 1.314 825 S CA -0.402 57.731 58.200 -0.111 0.000 0.992 825 S CB 0.584 63.727 63.200 -0.095 0.000 0.935 825 S HN 0.729 nan 8.310 nan 0.000 0.564 826 N N 0.904 119.532 118.700 -0.121 0.000 2.069 826 N HA -0.147 4.541 4.740 -0.086 0.000 0.191 826 N C 1.755 177.157 175.510 -0.180 0.000 1.031 826 N CA 1.703 54.665 53.050 -0.147 0.000 0.852 826 N CB -0.872 37.560 38.487 -0.093 0.000 1.018 826 N HN 0.795 nan 8.380 nan 0.000 0.423 827 Q N 1.090 120.802 119.800 -0.145 0.000 2.124 827 Q HA -0.087 4.202 4.340 -0.086 0.000 0.202 827 Q C 0.977 176.868 176.000 -0.182 0.000 0.977 827 Q CA 1.401 57.115 55.803 -0.148 0.000 0.850 827 Q CB -0.222 28.448 28.738 -0.113 0.000 0.901 827 Q HN 0.260 nan 8.270 nan 0.000 0.429 828 D N -0.977 119.305 120.400 -0.196 0.000 2.144 828 D HA -0.128 4.460 4.640 -0.086 0.000 0.199 828 D C 1.805 177.917 176.300 -0.313 0.000 0.984 828 D CA 1.288 55.148 54.000 -0.233 0.000 0.834 828 D CB -0.042 40.616 40.800 -0.238 0.000 0.955 828 D HN 0.176 nan 8.370 nan 0.000 0.465 829 V N 1.283 120.965 119.914 -0.386 0.000 2.307 829 V HA -0.203 3.866 4.120 -0.086 0.000 0.245 829 V C 2.560 178.401 176.094 -0.422 0.000 1.045 829 V CA 1.010 62.963 62.300 -0.579 0.000 1.024 829 V CB -0.332 31.016 31.823 -0.792 0.000 0.651 829 V HN 0.172 nan 8.190 nan 0.000 0.449 830 I N 0.670 121.049 120.570 -0.318 0.000 2.163 830 I HA -0.259 3.860 4.170 -0.086 0.000 0.243 830 I C 2.396 178.390 176.117 -0.206 0.000 1.085 830 I CA 1.707 62.855 61.300 -0.254 0.000 1.347 830 I CB -0.568 37.304 38.000 -0.214 0.000 1.044 830 I HN 0.366 nan 8.210 nan 0.000 0.408 831 N N 1.134 119.721 118.700 -0.189 0.000 2.120 831 N HA -0.121 4.567 4.740 -0.086 0.000 0.188 831 N C 1.879 177.311 175.510 -0.130 0.000 1.024 831 N CA 1.611 54.574 53.050 -0.146 0.000 0.852 831 N CB -0.511 37.893 38.487 -0.139 0.000 1.003 831 N HN 0.370 nan 8.380 nan 0.000 0.424 832 A N 1.576 124.292 122.820 -0.173 0.000 1.877 832 A HA -0.086 4.182 4.320 -0.086 0.000 0.216 832 A C 2.143 179.733 177.584 0.011 0.000 1.186 832 A CA 0.952 52.912 52.037 -0.128 0.000 0.620 832 A CB -0.515 18.298 19.000 -0.312 0.000 0.822 832 A HN 0.107 nan 8.150 nan 0.000 0.443 833 I N 0.155 120.709 120.570 -0.026 0.000 2.226 833 I HA -0.231 3.888 4.170 -0.086 0.000 0.245 833 I C 2.999 179.132 176.117 0.027 0.000 1.100 833 I CA 1.915 63.245 61.300 0.050 0.000 1.374 833 I CB -1.775 36.223 38.000 -0.005 0.000 1.057 833 I HN 0.599 nan 8.210 nan 0.000 0.413 834 E N 0.436 120.610 120.200 -0.044 0.000 2.118 834 E HA -0.217 4.081 4.350 -0.086 0.000 0.195 834 E C 1.798 178.394 176.600 -0.006 0.000 0.992 834 E CA 1.073 57.448 56.400 -0.042 0.000 0.804 834 E CB -0.657 28.996 29.700 -0.078 0.000 0.741 834 E HN 0.522 nan 8.360 nan 0.000 0.458 835 Q N -0.036 119.765 119.800 0.003 0.000 2.217 835 Q HA 0.109 4.397 4.340 -0.086 0.000 0.226 835 Q C -0.484 175.553 176.000 0.062 0.000 0.875 835 Q CA 0.599 56.415 55.803 0.021 0.000 0.974 835 Q CB 0.536 29.275 28.738 0.002 0.000 1.079 835 Q HN 0.664 nan 8.270 nan 0.000 0.463 836 D N -1.277 119.170 120.400 0.078 0.000 3.006 836 D HA -0.244 4.344 4.640 -0.086 0.000 0.205 836 D C -0.105 176.256 176.300 0.102 0.000 1.075 836 D CA 0.597 54.649 54.000 0.087 0.000 1.000 836 D CB -1.572 39.265 40.800 0.062 0.000 1.097 836 D HN 0.453 nan 8.370 nan 0.000 0.426 837 Y N 2.083 122.387 120.300 0.007 0.000 2.497 837 Y HA 0.275 4.772 4.550 -0.090 0.000 0.334 837 Y C 0.551 176.450 175.900 -0.000 0.000 1.199 837 Y CA 0.412 58.512 58.100 0.000 0.000 1.425 837 Y CB 0.531 38.976 38.460 -0.024 0.000 1.291 837 Y HN -0.165 nan 8.280 nan 0.000 0.562 838 R N 5.749 125.798 120.500 -0.751 0.000 2.725 838 R HA 0.374 4.663 4.340 -0.086 0.000 0.277 838 R C -1.269 174.464 176.300 -0.945 0.000 0.987 838 R CA -1.253 54.474 56.100 -0.623 0.000 0.901 838 R CB 1.533 31.737 30.300 -0.160 0.000 1.207 838 R HN 0.833 nan 8.270 nan 0.000 0.463 839 L N 4.301 125.057 121.223 -0.780 0.000 2.525 839 L HA 0.079 4.367 4.340 -0.086 0.000 0.278 839 L C -1.538 175.340 176.870 0.012 0.000 1.218 839 L CA -0.809 53.692 54.840 -0.565 0.000 0.878 839 L CB 0.042 41.414 42.059 -1.145 0.000 1.127 839 L HN 0.257 nan 8.230 nan 0.000 0.492 840 P HA 0.239 nan 4.420 nan 0.000 0.276 840 P C -2.665 174.669 177.300 0.057 0.000 1.261 840 P CA -1.948 61.185 63.100 0.054 0.000 0.800 840 P CB -0.142 31.593 31.700 0.059 0.000 1.066 841 P HA 0.220 nan 4.420 nan 0.000 0.267 841 P C -2.271 174.986 177.300 -0.072 0.000 1.205 841 P CA -0.841 62.047 63.100 -0.354 0.000 0.765 841 P CB -1.201 30.245 31.700 -0.424 0.000 0.828 842 P HA 0.153 nan 4.420 nan 0.000 0.271 842 P C -2.359 174.886 177.300 -0.093 0.000 1.233 842 P CA -1.192 61.802 63.100 -0.175 0.000 0.789 842 P CB -1.034 30.418 31.700 -0.413 0.000 0.951 843 P HA -0.071 nan 4.420 nan 0.000 0.262 843 P C -0.041 177.248 177.300 -0.019 0.000 1.182 843 P CA 1.004 64.088 63.100 -0.027 0.000 0.761 843 P CB -0.058 31.633 31.700 -0.015 0.000 0.795 844 D N -1.355 119.037 120.400 -0.013 0.000 3.059 844 D HA -0.194 4.395 4.640 -0.086 0.000 0.213 844 D C 0.140 176.436 176.300 -0.006 0.000 1.144 844 D CA 0.611 54.610 54.000 -0.001 0.000 0.975 844 D CB -1.708 39.103 40.800 0.019 0.000 1.125 844 D HN 0.416 nan 8.370 nan 0.000 0.412 845 C N 2.043 121.326 119.300 -0.028 0.000 2.629 845 C HA 0.300 4.708 4.460 -0.086 0.000 0.410 845 C C -1.842 173.141 174.990 -0.010 0.000 1.339 845 C CA -1.263 57.736 59.018 -0.031 0.000 1.810 845 C CB -0.131 27.577 27.740 -0.054 0.000 2.549 845 C HN 0.013 nan 8.230 nan 0.000 0.589 846 P HA 0.069 nan 4.420 nan 0.000 0.264 846 P C 0.849 178.164 177.300 0.024 0.000 1.183 846 P CA 0.541 63.646 63.100 0.008 0.000 0.763 846 P CB 0.499 32.201 31.700 0.004 0.000 0.807 847 T N 0.933 115.504 114.554 0.028 0.000 2.759 847 T HA -0.173 4.125 4.350 -0.086 0.000 0.269 847 T C 1.833 176.559 174.700 0.044 0.000 1.042 847 T CA 2.131 64.263 62.100 0.053 0.000 1.140 847 T CB -0.648 68.243 68.868 0.038 0.000 0.864 847 T HN 0.589 nan 8.240 nan 0.000 0.455 848 S N 1.819 117.528 115.700 0.015 0.000 2.383 848 S HA -0.040 4.378 4.470 -0.086 0.000 0.229 848 S C 2.064 176.651 174.600 -0.023 0.000 1.030 848 S CA 0.874 59.070 58.200 -0.007 0.000 1.002 848 S CB -0.821 62.375 63.200 -0.008 0.000 0.829 848 S HN 0.423 nan 8.310 nan 0.000 0.467 849 L N 0.767 121.984 121.223 -0.009 0.000 2.027 849 L HA -0.094 4.195 4.340 -0.086 0.000 0.206 849 L C 3.048 179.891 176.870 -0.046 0.000 1.074 849 L CA 1.851 56.675 54.840 -0.027 0.000 0.745 849 L CB -0.756 41.293 42.059 -0.017 0.000 0.898 849 L HN 0.508 nan 8.230 nan 0.000 0.433 850 H N -0.254 118.766 119.070 -0.083 0.000 2.387 850 H HA -0.223 4.281 4.556 -0.087 0.000 0.299 850 H C 2.240 177.481 175.328 -0.145 0.000 1.090 850 H CA 1.842 57.833 56.048 -0.094 0.000 1.332 850 H CB 0.404 30.151 29.762 -0.024 0.000 1.386 850 H HN 0.267 nan 8.280 nan 0.000 0.516 851 Q N 0.818 120.513 119.800 -0.175 0.000 2.124 851 Q HA -0.115 4.173 4.340 -0.086 0.000 0.202 851 Q C 2.385 178.219 176.000 -0.276 0.000 0.977 851 Q CA 1.242 56.913 55.803 -0.219 0.000 0.850 851 Q CB -0.487 28.193 28.738 -0.096 0.000 0.901 851 Q HN 0.442 nan 8.270 nan 0.000 0.429 852 L N -0.453 120.629 121.223 -0.234 0.000 2.056 852 L HA -0.067 4.221 4.340 -0.086 0.000 0.207 852 L C 1.989 178.611 176.870 -0.413 0.000 1.078 852 L CA 1.754 56.453 54.840 -0.235 0.000 0.749 852 L CB -0.509 41.473 42.059 -0.130 0.000 0.901 852 L HN 0.341 nan 8.230 nan 0.000 0.433 853 M N -1.207 118.041 119.600 -0.587 0.000 2.073 853 M HA -0.282 4.147 4.480 -0.086 0.000 0.258 853 M C 2.218 177.684 176.300 -1.389 0.000 1.070 853 M CA 1.994 56.593 55.300 -1.169 0.000 1.103 853 M CB -0.659 31.165 32.600 -1.293 0.000 1.321 853 M HN 0.253 nan 8.290 nan 0.000 0.405 854 L N -0.145 120.544 121.223 -0.890 0.000 2.083 854 L HA -0.244 4.044 4.340 -0.086 0.000 0.209 854 L C 2.007 178.678 176.870 -0.332 0.000 1.083 854 L CA 0.958 55.509 54.840 -0.481 0.000 0.752 854 L CB -0.882 40.970 42.059 -0.345 0.000 0.899 854 L HN 0.313 nan 8.230 nan 0.000 0.433 855 D N -0.473 119.727 120.400 -0.333 0.000 2.117 855 D HA -0.152 4.436 4.640 -0.086 0.000 0.198 855 D C 2.260 178.434 176.300 -0.211 0.000 0.982 855 D CA 1.235 55.109 54.000 -0.211 0.000 0.828 855 D CB -0.360 40.334 40.800 -0.176 0.000 0.967 855 D HN 0.363 nan 8.370 nan 0.000 0.464 856 C N 0.306 119.388 119.300 -0.363 0.000 2.422 856 C HA -0.127 4.282 4.460 -0.086 0.000 0.279 856 C C 1.605 176.470 174.990 -0.209 0.000 1.305 856 C CA 0.009 58.841 59.018 -0.311 0.000 1.757 856 C CB -0.929 26.555 27.740 -0.427 0.000 1.962 856 C HN 0.440 nan 8.230 nan 0.000 0.499 857 W N 1.082 122.123 121.300 -0.433 0.000 3.305 857 W HA 0.317 4.923 4.660 -0.090 0.000 0.392 857 W C 0.558 176.964 176.519 -0.188 0.000 1.121 857 W CA -0.800 56.066 57.345 -0.799 0.000 1.909 857 W CB -1.433 27.422 29.460 -1.009 0.000 1.065 857 W HN 0.493 nan 8.180 nan 0.000 0.714 858 Q N 0.868 120.769 119.800 0.169 0.000 2.337 858 Q HA -0.022 4.267 4.340 -0.086 0.000 0.270 858 Q C 1.737 177.942 176.000 0.342 0.000 1.002 858 Q CA 0.388 56.312 55.803 0.202 0.000 0.888 858 Q CB 1.397 30.199 28.738 0.107 0.000 1.222 858 Q HN 0.082 nan 8.270 nan 0.000 0.400 859 K N 1.824 122.388 120.400 0.273 0.000 2.057 859 K HA -0.171 4.097 4.320 -0.086 0.000 0.207 859 K C 0.291 176.983 176.600 0.155 0.000 1.049 859 K CA 1.100 57.522 56.287 0.225 0.000 0.931 859 K CB 0.155 32.740 32.500 0.142 0.000 0.714 859 K HN 0.589 nan 8.250 nan 0.000 0.440 860 D N 0.719 121.194 120.400 0.125 0.000 2.338 860 D HA -0.035 4.554 4.640 -0.086 0.000 0.255 860 D C 1.019 177.381 176.300 0.103 0.000 1.237 860 D CA -0.043 54.013 54.000 0.092 0.000 0.883 860 D CB 0.783 41.622 40.800 0.065 0.000 1.087 860 D HN 0.243 nan 8.370 nan 0.000 0.485 861 R N 3.204 123.763 120.500 0.098 0.000 2.120 861 R HA -0.157 4.132 4.340 -0.086 0.000 0.234 861 R C 0.758 177.099 176.300 0.069 0.000 1.123 861 R CA 1.396 57.557 56.100 0.102 0.000 0.975 861 R CB -0.493 29.858 30.300 0.085 0.000 0.866 861 R HN 0.339 nan 8.270 nan 0.000 0.446 862 N N 0.786 119.516 118.700 0.051 0.000 2.457 862 N HA 0.001 4.689 4.740 -0.086 0.000 0.180 862 N C 1.400 176.923 175.510 0.022 0.000 1.050 862 N CA 0.738 53.806 53.050 0.031 0.000 0.906 862 N CB 0.194 38.697 38.487 0.025 0.000 0.968 862 N HN 0.382 nan 8.380 nan 0.000 0.445 863 A N 0.768 123.607 122.820 0.031 0.000 2.178 863 A HA 0.111 4.379 4.320 -0.086 0.000 0.211 863 A C 0.820 178.406 177.584 0.004 0.000 1.157 863 A CA -0.008 52.039 52.037 0.018 0.000 0.780 863 A CB 0.119 19.136 19.000 0.028 0.000 0.828 863 A HN 0.136 nan 8.150 nan 0.000 0.476 864 R N 1.161 121.669 120.500 0.014 0.000 2.594 864 R HA 0.272 4.561 4.340 -0.086 0.000 0.272 864 R C -2.412 173.846 176.300 -0.071 0.000 1.074 864 R CA -1.547 54.541 56.100 -0.019 0.000 1.105 864 R CB 0.014 30.326 30.300 0.021 0.000 1.008 864 R HN 0.223 nan 8.270 nan 0.000 0.472 865 P HA 0.041 nan 4.420 nan 0.000 0.271 865 P C -0.700 176.463 177.300 -0.229 0.000 1.218 865 P CA 0.086 63.100 63.100 -0.143 0.000 0.780 865 P CB 0.727 32.336 31.700 -0.151 0.000 0.901 866 R N 1.247 121.637 120.500 -0.185 0.000 2.577 866 R HA 0.266 4.555 4.340 -0.086 0.000 0.269 866 R C 1.379 177.523 176.300 -0.259 0.000 1.084 866 R CA -0.461 55.507 56.100 -0.220 0.000 1.163 866 R CB 0.033 30.291 30.300 -0.071 0.000 1.100 866 R HN 0.391 nan 8.270 nan 0.000 0.547 867 F N 1.305 121.217 119.950 -0.063 0.000 2.216 867 F HA -0.095 4.376 4.527 -0.093 0.000 0.300 867 F C -0.669 175.075 175.800 -0.094 0.000 1.085 867 F CA 1.081 59.011 58.000 -0.118 0.000 1.326 867 F CB -0.826 38.102 39.000 -0.120 0.000 1.027 867 F HN 0.464 nan 8.300 nan 0.000 0.497 868 P HA -0.167 nan 4.420 nan 0.000 0.217 868 P C 1.124 178.429 177.300 0.009 0.000 1.150 868 P CA 1.538 64.666 63.100 0.047 0.000 0.832 868 P CB -0.064 31.659 31.700 0.039 0.000 0.787 869 Q N -0.858 118.928 119.800 -0.023 0.000 2.119 869 Q HA -0.081 4.207 4.340 -0.086 0.000 0.201 869 Q C 2.072 178.042 176.000 -0.049 0.000 0.972 869 Q CA 1.104 56.884 55.803 -0.039 0.000 0.847 869 Q CB -0.729 27.974 28.738 -0.058 0.000 0.903 869 Q HN 0.090 nan 8.270 nan 0.000 0.433 870 V N 0.204 120.071 119.914 -0.079 0.000 2.261 870 V HA -0.253 3.815 4.120 -0.086 0.000 0.246 870 V C 2.210 178.287 176.094 -0.029 0.000 1.047 870 V CA 1.573 63.824 62.300 -0.082 0.000 1.015 870 V CB -0.543 31.169 31.823 -0.185 0.000 0.642 870 V HN 0.196 nan 8.190 nan 0.000 0.446 871 V N -0.478 119.431 119.914 -0.009 0.000 2.287 871 V HA -0.277 3.791 4.120 -0.086 0.000 0.248 871 V C 2.664 178.765 176.094 0.010 0.000 1.053 871 V CA 2.432 64.738 62.300 0.010 0.000 1.027 871 V CB -0.757 31.081 31.823 0.025 0.000 0.646 871 V HN 0.594 nan 8.190 nan 0.000 0.447 872 S N -0.508 115.195 115.700 0.005 0.000 2.382 872 S HA -0.182 4.237 4.470 -0.086 0.000 0.228 872 S C 2.127 176.726 174.600 -0.001 0.000 1.027 872 S CA 1.544 59.745 58.200 0.002 0.000 0.991 872 S CB -0.323 62.877 63.200 -0.001 0.000 0.823 872 S HN 0.629 nan 8.310 nan 0.000 0.469 873 A N 1.228 124.044 122.820 -0.007 0.000 1.902 873 A HA 0.043 4.311 4.320 -0.086 0.000 0.217 873 A C 2.155 179.741 177.584 0.003 0.000 1.181 873 A CA 1.355 53.387 52.037 -0.008 0.000 0.623 873 A CB -0.729 18.260 19.000 -0.019 0.000 0.818 873 A HN 0.563 nan 8.150 nan 0.000 0.443 874 L N -0.567 120.665 121.223 0.015 0.000 2.056 874 L HA -0.169 4.120 4.340 -0.086 0.000 0.207 874 L C 2.026 178.906 176.870 0.017 0.000 1.078 874 L CA 1.310 56.166 54.840 0.025 0.000 0.749 874 L CB -0.639 41.449 42.059 0.049 0.000 0.901 874 L HN 0.278 nan 8.230 nan 0.000 0.433 875 D N 0.137 120.545 120.400 0.014 0.000 2.144 875 D HA -0.202 4.387 4.640 -0.086 0.000 0.199 875 D C 2.115 178.419 176.300 0.007 0.000 0.984 875 D CA 1.150 55.156 54.000 0.010 0.000 0.834 875 D CB 0.017 40.823 40.800 0.009 0.000 0.955 875 D HN 0.238 nan 8.370 nan 0.000 0.465 876 K N 0.037 120.440 120.400 0.004 0.000 2.097 876 K HA -0.034 4.234 4.320 -0.086 0.000 0.205 876 K C 2.160 178.762 176.600 0.002 0.000 1.050 876 K CA 0.631 56.919 56.287 0.002 0.000 0.938 876 K CB 0.033 32.532 32.500 -0.001 0.000 0.718 876 K HN 0.035 nan 8.250 nan 0.000 0.442 877 M N 0.369 119.972 119.600 0.003 0.000 2.117 877 M HA -0.154 4.275 4.480 -0.086 0.000 0.262 877 M C 2.049 178.353 176.300 0.006 0.000 1.065 877 M CA 1.548 56.850 55.300 0.004 0.000 1.114 877 M CB -0.234 32.369 32.600 0.005 0.000 1.361 877 M HN 0.146 nan 8.290 nan 0.000 0.408 878 I N -0.486 120.089 120.570 0.007 0.000 2.394 878 I HA -0.261 3.858 4.170 -0.086 0.000 0.251 878 I C 2.560 178.680 176.117 0.006 0.000 1.136 878 I CA 1.152 62.457 61.300 0.008 0.000 1.425 878 I CB -0.337 37.668 38.000 0.008 0.000 1.079 878 I HN 0.255 nan 8.210 nan 0.000 0.425 879 R N 0.728 121.231 120.500 0.005 0.000 2.090 879 R HA -0.061 4.228 4.340 -0.086 0.000 0.228 879 R C 1.065 177.367 176.300 0.004 0.000 1.110 879 R CA 1.379 57.482 56.100 0.004 0.000 0.973 879 R CB -0.524 29.777 30.300 0.003 0.000 0.869 879 R HN 0.468 nan 8.270 nan 0.000 0.440 880 N N 1.827 120.529 118.700 0.004 0.000 2.990 880 N HA 0.131 4.819 4.740 -0.086 0.000 0.288 880 N C -2.076 173.437 175.510 0.005 0.000 1.624 880 N CA -1.301 51.751 53.050 0.004 0.000 0.961 880 N CB 0.437 38.925 38.487 0.002 0.000 1.259 880 N HN -0.005 nan 8.380 nan 0.000 0.489 881 P HA -0.106 nan 4.420 nan 0.000 0.225 881 P C 1.593 178.898 177.300 0.008 0.000 1.148 881 P CA 1.373 64.478 63.100 0.008 0.000 0.779 881 P CB 0.217 31.923 31.700 0.010 0.000 0.780 882 A N 1.409 124.233 122.820 0.006 0.000 1.940 882 A HA -0.208 4.060 4.320 -0.086 0.000 0.219 882 A C 2.517 180.104 177.584 0.005 0.000 1.176 882 A CA 2.389 54.429 52.037 0.006 0.000 0.631 882 A CB -1.611 17.392 19.000 0.005 0.000 0.814 882 A HN 0.408 nan 8.150 nan 0.000 0.446 883 S N 0.106 115.809 115.700 0.004 0.000 2.402 883 S HA -0.146 4.273 4.470 -0.086 0.000 0.233 883 S C 1.717 176.320 174.600 0.004 0.000 1.030 883 S CA 1.621 59.823 58.200 0.003 0.000 1.003 883 S CB -0.741 62.460 63.200 0.002 0.000 0.813 883 S HN 0.475 nan 8.310 nan 0.000 0.477 884 L N 0.837 122.064 121.223 0.006 0.000 2.465 884 L HA 0.081 4.370 4.340 -0.086 0.000 0.224 884 L C 3.098 179.973 176.870 0.008 0.000 1.145 884 L CA 1.097 55.941 54.840 0.007 0.000 0.834 884 L CB -0.723 41.341 42.059 0.008 0.000 0.944 884 L HN 0.562 nan 8.230 nan 0.000 0.451 885 K N 0.804 121.208 120.400 0.008 0.000 2.366 885 K HA 0.078 4.346 4.320 -0.086 0.000 0.198 885 K C 0.852 177.456 176.600 0.006 0.000 1.044 885 K CA 0.591 56.882 56.287 0.007 0.000 0.973 885 K CB -0.731 31.774 32.500 0.007 0.000 0.767 885 K HN 0.282 nan 8.250 nan 0.000 0.475 886 I N 2.093 122.666 120.570 0.006 0.000 2.436 886 I HA 0.168 4.287 4.170 -0.086 0.000 0.289 886 I C -0.610 175.510 176.117 0.006 0.000 1.083 886 I CA -0.390 60.913 61.300 0.006 0.000 1.372 886 I CB 1.140 39.144 38.000 0.006 0.000 1.408 886 I HN -0.013 nan 8.210 nan 0.000 0.516 887 V N 5.500 125.416 119.914 0.004 0.000 3.007 887 V HA 0.601 4.669 4.120 -0.086 0.000 0.311 887 V C 0.461 176.553 176.094 -0.002 0.000 1.120 887 V CA -0.941 61.359 62.300 0.000 0.000 0.980 887 V CB 1.826 33.648 31.823 -0.002 0.000 1.033 887 V HN 0.854 nan 8.190 nan 0.000 0.429 888 A N 0.000 122.814 122.820 -0.010 0.000 2.254 888 A HA 0.000 4.269 4.320 -0.086 0.000 0.244 888 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 888 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486