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 2vwy_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 0.000 176.592 176.600 -0.014 0.000 0.988 608 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 608 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 609 E N 3.913 124.105 120.200 -0.014 0.000 2.324 609 E HA 0.210 4.722 4.350 0.271 0.000 0.271 609 E C -0.850 175.739 176.600 -0.019 0.000 1.028 609 E CA 0.048 56.435 56.400 -0.022 0.000 0.890 609 E CB 0.514 30.196 29.700 -0.029 0.000 1.004 609 E HN 0.391 nan 8.360 nan 0.000 0.431 610 I N 4.093 124.645 120.570 -0.029 0.000 2.339 610 I HA 0.137 4.470 4.170 0.271 0.000 0.290 610 I C 0.080 176.102 176.117 -0.158 0.000 0.994 610 I CA -0.898 60.383 61.300 -0.032 0.000 1.191 610 I CB 1.388 39.403 38.000 0.026 0.000 1.343 610 I HN 0.515 nan 8.210 nan 0.000 0.458 611 D N 5.352 125.513 120.400 -0.397 0.000 2.487 611 D HA -0.065 4.738 4.640 0.271 0.000 0.243 611 D C 0.999 177.038 176.300 -0.435 0.000 1.154 611 D CA 0.458 54.092 54.000 -0.609 0.000 0.876 611 D CB 1.617 41.616 40.800 -1.335 0.000 1.161 611 D HN 0.347 nan 8.370 nan 0.000 0.478 612 V N 4.038 123.815 119.914 -0.228 0.000 2.594 612 V HA -0.250 4.033 4.120 0.271 0.000 0.253 612 V C 2.267 178.320 176.094 -0.069 0.000 1.069 612 V CA 2.540 64.776 62.300 -0.107 0.000 1.082 612 V CB -0.361 31.423 31.823 -0.064 0.000 0.680 612 V HN 0.725 nan 8.190 nan 0.000 0.469 613 S N -1.006 114.630 115.700 -0.107 0.000 2.469 613 S HA -0.166 4.467 4.470 0.271 0.000 0.238 613 S C 1.745 176.460 174.600 0.191 0.000 0.998 613 S CA 1.162 59.374 58.200 0.019 0.000 0.957 613 S CB -0.574 62.642 63.200 0.026 0.000 0.764 613 S HN 0.674 nan 8.310 nan 0.000 0.514 614 Y N 1.552 121.849 120.300 -0.004 0.000 2.544 614 Y HA 0.409 5.122 4.550 0.271 0.000 0.286 614 Y C 0.774 176.669 175.900 -0.008 0.000 1.141 614 Y CA -1.293 56.803 58.100 -0.006 0.000 1.299 614 Y CB -0.699 37.758 38.460 -0.006 0.000 1.030 614 Y HN 0.140 nan 8.280 nan 0.000 0.543 615 V N 0.294 120.288 119.914 0.134 0.000 2.459 615 V HA 0.419 4.702 4.120 0.271 0.000 0.295 615 V C -0.293 175.825 176.094 0.040 0.000 1.029 615 V CA -1.209 61.133 62.300 0.070 0.000 0.874 615 V CB 1.869 33.719 31.823 0.045 0.000 0.985 615 V HN -0.121 nan 8.190 nan 0.000 0.438 616 K N 5.970 126.383 120.400 0.021 0.000 2.502 616 K HA 0.619 5.101 4.320 0.271 0.000 0.254 616 K C -0.977 175.616 176.600 -0.012 0.000 0.947 616 K CA -0.440 55.849 56.287 0.005 0.000 0.834 616 K CB 1.214 33.715 32.500 0.001 0.000 1.112 616 K HN 0.660 nan 8.250 nan 0.000 0.427 617 I N 4.434 124.998 120.570 -0.010 0.000 2.371 617 I HA 0.267 4.600 4.170 0.271 0.000 0.290 617 I C 1.392 177.493 176.117 -0.027 0.000 1.028 617 I CA -0.019 61.269 61.300 -0.019 0.000 1.345 617 I CB 1.443 39.440 38.000 -0.005 0.000 1.407 617 I HN 0.839 nan 8.210 nan 0.000 0.501 618 E N 3.938 124.109 120.200 -0.048 0.000 2.206 618 E HA 0.100 4.613 4.350 0.271 0.000 0.195 618 E C 0.213 176.793 176.600 -0.034 0.000 0.935 618 E CA 0.326 56.697 56.400 -0.048 0.000 0.875 618 E CB 0.778 30.430 29.700 -0.080 0.000 0.841 618 E HN 0.641 nan 8.360 nan 0.000 0.477 619 E N 0.067 120.245 120.200 -0.037 0.000 2.380 619 E HA 0.201 4.714 4.350 0.271 0.000 0.281 619 E C -1.620 174.981 176.600 0.002 0.000 0.999 619 E CA -0.428 55.964 56.400 -0.013 0.000 0.800 619 E CB 1.999 31.693 29.700 -0.010 0.000 1.228 619 E HN -0.174 nan 8.360 nan 0.000 0.436 620 V N 5.726 125.652 119.914 0.020 0.000 2.455 620 V HA 0.178 4.461 4.120 0.271 0.000 0.273 620 V C 1.058 177.182 176.094 0.050 0.000 1.045 620 V CA 0.155 62.476 62.300 0.035 0.000 0.976 620 V CB 0.632 32.475 31.823 0.034 0.000 0.993 620 V HN 0.662 nan 8.190 nan 0.000 0.475 621 I N 1.608 122.220 120.570 0.071 0.000 4.227 621 I HA 0.719 5.052 4.170 0.271 0.000 0.334 621 I C 0.684 176.856 176.117 0.092 0.000 1.341 621 I CA 0.090 61.447 61.300 0.094 0.000 1.123 621 I CB 0.736 38.823 38.000 0.145 0.000 1.097 621 I HN 0.622 nan 8.210 nan 0.000 0.399 622 G N 1.082 109.931 108.800 0.081 0.000 2.559 622 G HA2 0.726 4.848 3.960 0.271 0.000 0.291 622 G HA3 0.726 4.848 3.960 0.271 0.000 0.291 622 G C -2.082 172.858 174.900 0.066 0.000 1.424 622 G CA -0.228 44.916 45.100 0.075 0.000 0.786 622 G HN 0.301 nan 8.290 nan 0.000 0.485 623 A N -0.857 121.999 122.820 0.059 0.000 2.356 623 A HA 0.948 5.431 4.320 0.271 0.000 0.310 623 A C 0.327 177.944 177.584 0.054 0.000 1.075 623 A CA 0.169 52.238 52.037 0.053 0.000 0.746 623 A CB 1.586 20.609 19.000 0.039 0.000 1.221 623 A HN 1.855 nan 8.150 nan 0.000 0.443 624 G N -0.371 108.471 108.800 0.069 0.000 2.820 624 G HA2 0.469 4.592 3.960 0.271 0.000 0.291 624 G HA3 0.469 4.592 3.960 0.271 0.000 0.291 624 G C 0.523 175.438 174.900 0.025 0.000 1.323 624 G CA 0.174 45.318 45.100 0.073 0.000 1.055 624 G HN 0.827 nan 8.290 nan 0.000 0.520 625 E N -1.164 119.022 120.200 -0.023 0.000 2.130 625 E HA -0.137 4.376 4.350 0.271 0.000 0.196 625 E C 0.991 177.368 176.600 -0.371 0.000 0.998 625 E CA 1.442 57.688 56.400 -0.258 0.000 0.806 625 E CB -0.119 29.318 29.700 -0.439 0.000 0.738 625 E HN 0.382 nan 8.360 nan 0.000 0.459 626 F N -1.155 118.836 119.950 0.069 0.000 2.706 626 F HA 0.410 5.100 4.527 0.272 0.000 0.313 626 F C 0.773 176.522 175.800 -0.084 0.000 1.096 626 F CA 0.363 58.353 58.000 -0.017 0.000 1.219 626 F CB 1.781 40.743 39.000 -0.063 0.000 1.051 626 F HN 0.153 nan 8.300 nan 0.000 0.568 627 G N -0.269 108.598 108.800 0.111 0.000 2.368 627 G HA2 0.118 4.240 3.960 0.271 0.000 0.269 627 G HA3 0.118 4.240 3.960 0.271 0.000 0.269 627 G C -1.313 173.633 174.900 0.076 0.000 1.291 627 G CA -1.040 44.094 45.100 0.057 0.000 0.903 627 G HN -0.037 nan 8.290 nan 0.000 0.483 628 E N -1.032 119.205 120.200 0.063 0.000 2.349 628 E HA 0.511 5.024 4.350 0.271 0.000 0.262 628 E C -0.584 176.074 176.600 0.097 0.000 1.088 628 E CA -0.509 55.932 56.400 0.068 0.000 0.899 628 E CB 2.097 31.827 29.700 0.049 0.000 1.044 628 E HN 0.292 nan 8.360 nan 0.000 0.420 629 V N 1.911 121.880 119.914 0.092 0.000 2.495 629 V HA 0.283 4.566 4.120 0.271 0.000 0.298 629 V C -0.375 175.772 176.094 0.088 0.000 1.031 629 V CA -0.703 61.659 62.300 0.103 0.000 0.871 629 V CB 1.267 33.156 31.823 0.110 0.000 0.988 629 V HN 0.816 nan 8.190 nan 0.000 0.432 630 C N 4.024 123.372 119.300 0.079 0.000 2.779 630 C HA 0.666 5.289 4.460 0.271 0.000 0.314 630 C C 0.191 175.187 174.990 0.011 0.000 1.231 630 C CA -1.033 58.010 59.018 0.042 0.000 1.652 630 C CB 1.836 29.589 27.740 0.022 0.000 2.198 630 C HN 0.949 nan 8.230 nan 0.000 0.483 631 R N 0.595 121.050 120.500 -0.076 0.000 2.404 631 R HA 0.643 5.146 4.340 0.271 0.000 0.291 631 R C 0.069 176.240 176.300 -0.214 0.000 1.025 631 R CA 0.245 56.167 56.100 -0.295 0.000 0.991 631 R CB 0.986 30.981 30.300 -0.508 0.000 1.053 631 R HN 1.068 nan 8.270 nan 0.000 0.479 632 G N 2.177 110.839 108.800 -0.229 0.000 2.749 632 G HA2 0.449 4.571 3.960 0.271 0.000 0.300 632 G HA3 0.449 4.571 3.960 0.271 0.000 0.300 632 G C -1.529 173.298 174.900 -0.122 0.000 1.352 632 G CA -0.690 44.332 45.100 -0.130 0.000 0.789 632 G HN 0.384 nan 8.290 nan 0.000 0.509 633 R N -0.593 119.869 120.500 -0.063 0.000 2.621 633 R HA 0.590 5.093 4.340 0.271 0.000 0.292 633 R C -1.682 174.614 176.300 -0.006 0.000 0.969 633 R CA -0.818 55.258 56.100 -0.040 0.000 0.887 633 R CB 1.989 32.267 30.300 -0.036 0.000 1.180 633 R HN 0.437 nan 8.270 nan 0.000 0.450 634 L N 2.342 123.567 121.223 0.003 0.000 2.333 634 L HA 0.534 5.036 4.340 0.271 0.000 0.280 634 L C -0.998 175.872 176.870 0.000 0.000 1.004 634 L CA -0.515 54.341 54.840 0.027 0.000 0.820 634 L CB 1.245 43.323 42.059 0.033 0.000 1.247 634 L HN 0.441 nan 8.230 nan 0.000 0.416 635 K N 4.413 124.808 120.400 -0.009 0.000 2.640 635 K HA 0.842 5.325 4.320 0.271 0.000 0.245 635 K C -1.591 174.851 176.600 -0.262 0.000 0.962 635 K CA -0.075 56.158 56.287 -0.090 0.000 0.896 635 K CB 1.503 33.963 32.500 -0.067 0.000 1.147 635 K HN 0.716 nan 8.250 nan 0.000 0.445 636 A N 4.816 127.442 122.820 -0.323 0.000 2.340 636 A HA 0.729 5.212 4.320 0.271 0.000 0.331 636 A C -2.526 174.804 177.584 -0.423 0.000 1.140 636 A CA -1.980 49.692 52.037 -0.609 0.000 0.801 636 A CB 0.490 19.314 19.000 -0.293 0.000 1.234 636 A HN 0.611 nan 8.150 nan 0.000 0.469 637 P HA 0.237 nan 4.420 nan 0.000 0.261 637 P C 1.058 178.276 177.300 -0.136 0.000 1.183 637 P CA 2.137 65.101 63.100 -0.227 0.000 0.761 637 P CB 0.587 32.192 31.700 -0.158 0.000 0.785 638 G N 1.372 110.113 108.800 -0.098 0.000 2.217 638 G HA2 -0.215 3.908 3.960 0.271 0.000 0.246 638 G HA3 -0.215 3.908 3.960 0.271 0.000 0.246 638 G C 0.043 174.906 174.900 -0.061 0.000 0.990 638 G CA -0.063 44.998 45.100 -0.065 0.000 0.627 638 G HN 0.616 nan 8.290 nan 0.000 0.522 639 K N 0.294 120.647 120.400 -0.079 0.000 2.267 639 K HA 0.723 5.206 4.320 0.271 0.000 0.246 639 K C 0.202 176.764 176.600 -0.063 0.000 0.954 639 K CA -0.564 55.685 56.287 -0.063 0.000 0.824 639 K CB 2.016 34.479 32.500 -0.061 0.000 1.167 639 K HN 0.520 nan 8.250 nan 0.000 0.431 640 K N 0.995 121.369 120.400 -0.044 0.000 2.319 640 K HA 0.115 4.598 4.320 0.271 0.000 0.265 640 K C 0.488 177.065 176.600 -0.038 0.000 1.000 640 K CA -0.484 55.780 56.287 -0.038 0.000 0.943 640 K CB 0.534 33.019 32.500 -0.025 0.000 0.950 640 K HN 0.769 nan 8.250 nan 0.000 0.485 641 E N 0.764 120.943 120.200 -0.034 0.000 2.413 641 E HA 0.090 4.603 4.350 0.271 0.000 0.263 641 E C -0.289 176.302 176.600 -0.016 0.000 1.015 641 E CA -0.052 56.331 56.400 -0.029 0.000 0.916 641 E CB 0.510 30.195 29.700 -0.025 0.000 0.947 641 E HN 0.666 nan 8.360 nan 0.000 0.440 642 S N 2.907 118.601 115.700 -0.010 0.000 2.595 642 S HA 0.362 4.994 4.470 0.271 0.000 0.281 642 S C -0.653 173.949 174.600 0.004 0.000 1.117 642 S CA -1.122 57.080 58.200 0.004 0.000 0.873 642 S CB 1.406 64.613 63.200 0.011 0.000 1.108 642 S HN 0.611 nan 8.310 nan 0.000 0.477 643 C N 2.705 122.017 119.300 0.021 0.000 2.527 643 C HA 0.807 5.429 4.460 0.271 0.000 0.396 643 C C 0.100 175.116 174.990 0.044 0.000 1.289 643 C CA 0.222 59.239 59.018 -0.001 0.000 2.047 643 C CB -0.729 27.040 27.740 0.047 0.000 2.568 643 C HN 0.939 nan 8.230 nan 0.000 0.573 644 V N 3.511 123.413 119.914 -0.020 0.000 3.007 644 V HA 0.915 5.198 4.120 0.271 0.000 0.311 644 V C -0.047 176.070 176.094 0.039 0.000 1.120 644 V CA -0.687 61.645 62.300 0.054 0.000 0.980 644 V CB 1.206 33.049 31.823 0.034 0.000 1.033 644 V HN 1.193 nan 8.190 nan 0.000 0.429 645 A N 3.796 126.726 122.820 0.184 0.000 2.327 645 A HA 0.897 5.380 4.320 0.271 0.000 0.283 645 A C -0.408 177.236 177.584 0.100 0.000 1.127 645 A CA -0.575 51.572 52.037 0.183 0.000 0.810 645 A CB 0.312 19.470 19.000 0.263 0.000 1.066 645 A HN 0.945 nan 8.150 nan 0.000 0.492 646 I N 1.880 122.500 120.570 0.083 0.000 2.468 646 I HA 0.275 4.607 4.170 0.271 0.000 0.285 646 I C -0.187 175.995 176.117 0.108 0.000 1.039 646 I CA -0.314 61.033 61.300 0.077 0.000 1.074 646 I CB 2.010 40.041 38.000 0.050 0.000 1.228 646 I HN 0.594 nan 8.210 nan 0.000 0.436 647 K N 4.437 124.923 120.400 0.143 0.000 2.183 647 K HA 0.512 4.995 4.320 0.271 0.000 0.274 647 K C -0.172 176.614 176.600 0.310 0.000 1.009 647 K CA -0.429 55.999 56.287 0.236 0.000 0.888 647 K CB 1.681 34.347 32.500 0.277 0.000 1.078 647 K HN 0.680 nan 8.250 nan 0.000 0.459 648 T N 0.359 115.031 114.554 0.197 0.000 2.888 648 T HA 0.557 5.070 4.350 0.271 0.000 0.284 648 T C -0.742 173.844 174.700 -0.190 0.000 1.017 648 T CA -0.999 61.129 62.100 0.048 0.000 1.022 648 T CB 1.149 70.026 68.868 0.015 0.000 1.013 648 T HN 0.368 nan 8.240 nan 0.000 0.465 649 L N 2.250 123.204 121.223 -0.448 0.000 2.377 649 L HA 0.571 5.074 4.340 0.271 0.000 0.270 649 L C -0.296 176.338 176.870 -0.393 0.000 0.991 649 L CA -0.448 53.972 54.840 -0.700 0.000 0.851 649 L CB 1.043 42.201 42.059 -1.502 0.000 1.218 649 L HN 0.728 nan 8.230 nan 0.000 0.420 650 K N 2.570 122.872 120.400 -0.163 0.000 2.399 650 K HA 0.646 5.129 4.320 0.271 0.000 0.247 650 K C 0.436 177.161 176.600 0.210 0.000 1.036 650 K CA -0.527 55.765 56.287 0.008 0.000 0.977 650 K CB 0.381 32.890 32.500 0.016 0.000 1.272 650 K HN 0.702 nan 8.250 nan 0.000 0.501 651 G N -1.049 107.868 108.800 0.195 0.000 2.690 651 G HA2 0.312 4.434 3.960 0.271 0.000 0.239 651 G HA3 0.312 4.434 3.960 0.271 0.000 0.239 651 G C 0.576 175.553 174.900 0.129 0.000 1.233 651 G CA 0.255 45.449 45.100 0.157 0.000 0.847 651 G HN 0.745 nan 8.290 nan 0.000 0.588 652 G N -1.330 107.449 108.800 -0.035 0.000 2.140 652 G HA2 -0.039 4.083 3.960 0.271 0.000 0.211 652 G HA3 -0.039 4.083 3.960 0.271 0.000 0.211 652 G C -0.048 174.880 174.900 0.048 0.000 1.013 652 G CA 0.734 45.825 45.100 -0.014 0.000 0.705 652 G HN 1.802 nan 8.290 nan 0.000 0.508 653 Y N -0.382 119.909 120.300 -0.014 0.000 2.485 653 Y HA 0.828 5.541 4.550 0.272 0.000 0.345 653 Y C 0.498 176.389 175.900 -0.015 0.000 0.998 653 Y CA -1.039 57.056 58.100 -0.008 0.000 1.059 653 Y CB 0.808 39.237 38.460 -0.051 0.000 1.234 653 Y HN 0.482 nan 8.280 nan 0.000 0.461 654 T N -1.291 113.327 114.554 0.108 0.000 2.849 654 T HA 0.170 4.683 4.350 0.271 0.000 0.284 654 T C 0.704 175.477 174.700 0.121 0.000 1.004 654 T CA -0.453 61.673 62.100 0.043 0.000 1.021 654 T CB 1.115 70.017 68.868 0.057 0.000 1.013 654 T HN 0.798 nan 8.240 nan 0.000 0.527 655 E N 0.189 120.424 120.200 0.058 0.000 2.110 655 E HA -0.121 4.392 4.350 0.271 0.000 0.193 655 E C 2.466 179.105 176.600 0.065 0.000 0.988 655 E CA 0.624 57.071 56.400 0.078 0.000 0.804 655 E CB -0.183 29.537 29.700 0.034 0.000 0.745 655 E HN 0.549 nan 8.360 nan 0.000 0.458 656 R N 0.625 121.157 120.500 0.053 0.000 2.096 656 R HA -0.116 4.387 4.340 0.271 0.000 0.235 656 R C 2.268 178.588 176.300 0.034 0.000 1.127 656 R CA 1.790 57.916 56.100 0.042 0.000 0.968 656 R CB -0.508 29.821 30.300 0.048 0.000 0.861 656 R HN 0.401 nan 8.270 nan 0.000 0.440 657 Q N -0.699 119.133 119.800 0.054 0.000 2.079 657 Q HA -0.058 4.445 4.340 0.271 0.000 0.200 657 Q C 2.488 178.333 176.000 -0.258 0.000 0.974 657 Q CA 1.941 57.723 55.803 -0.035 0.000 0.840 657 Q CB -0.335 28.465 28.738 0.103 0.000 0.898 657 Q HN 0.371 nan 8.270 nan 0.000 0.430 658 R N 0.502 120.946 120.500 -0.093 0.000 2.091 658 R HA -0.209 4.294 4.340 0.271 0.000 0.238 658 R C 2.543 178.802 176.300 -0.070 0.000 1.136 658 R CA 1.852 57.866 56.100 -0.143 0.000 0.959 658 R CB -0.121 30.214 30.300 0.059 0.000 0.856 658 R HN 0.165 nan 8.270 nan 0.000 0.437 659 R N 0.794 121.274 120.500 -0.034 0.000 2.092 659 R HA -0.107 4.395 4.340 0.271 0.000 0.231 659 R C 1.914 178.185 176.300 -0.047 0.000 1.119 659 R CA 1.691 57.776 56.100 -0.026 0.000 0.970 659 R CB -1.035 29.260 30.300 -0.008 0.000 0.864 659 R HN 0.348 nan 8.270 nan 0.000 0.440 660 E N -0.404 119.757 120.200 -0.065 0.000 2.072 660 E HA -0.076 4.437 4.350 0.271 0.000 0.191 660 E C 1.644 178.192 176.600 -0.087 0.000 0.985 660 E CA 1.254 57.628 56.400 -0.043 0.000 0.801 660 E CB -0.467 29.254 29.700 0.035 0.000 0.750 660 E HN 0.556 nan 8.360 nan 0.000 0.452 661 F N 0.621 120.296 119.950 -0.459 0.000 2.069 661 F HA -0.161 4.527 4.527 0.269 0.000 0.298 661 F C 1.840 177.525 175.800 -0.192 0.000 1.113 661 F CA 1.612 59.349 58.000 -0.439 0.000 1.214 661 F CB -0.335 38.276 39.000 -0.648 0.000 0.978 661 F HN 0.040 nan 8.300 nan 0.000 0.474 662 L N 0.023 121.158 121.223 -0.148 0.000 2.291 662 L HA -0.151 4.352 4.340 0.271 0.000 0.214 662 L C 2.643 179.409 176.870 -0.172 0.000 1.120 662 L CA 1.050 55.777 54.840 -0.189 0.000 0.799 662 L CB -0.874 41.151 42.059 -0.056 0.000 0.925 662 L HN 0.331 nan 8.230 nan 0.000 0.446 663 S N -0.451 115.176 115.700 -0.123 0.000 2.402 663 S HA -0.302 4.331 4.470 0.271 0.000 0.233 663 S C 1.801 176.343 174.600 -0.098 0.000 1.030 663 S CA 1.592 59.738 58.200 -0.090 0.000 1.003 663 S CB -0.367 62.804 63.200 -0.048 0.000 0.813 663 S HN 0.546 nan 8.310 nan 0.000 0.477 664 E N 1.651 121.781 120.200 -0.117 0.000 2.077 664 E HA -0.129 4.384 4.350 0.271 0.000 0.193 664 E C 2.173 178.701 176.600 -0.120 0.000 0.989 664 E CA 1.048 57.402 56.400 -0.076 0.000 0.800 664 E CB -0.536 29.106 29.700 -0.097 0.000 0.746 664 E HN 0.696 nan 8.360 nan 0.000 0.452 665 A N 0.435 123.141 122.820 -0.189 0.000 1.877 665 A HA -0.180 4.303 4.320 0.271 0.000 0.216 665 A C 2.397 179.873 177.584 -0.179 0.000 1.186 665 A CA 1.824 53.756 52.037 -0.175 0.000 0.620 665 A CB -0.747 18.147 19.000 -0.177 0.000 0.822 665 A HN 0.285 nan 8.150 nan 0.000 0.443 666 S N -0.062 115.538 115.700 -0.167 0.000 2.359 666 S HA -0.193 4.440 4.470 0.271 0.000 0.223 666 S C 1.840 176.279 174.600 -0.267 0.000 1.039 666 S CA 1.764 59.857 58.200 -0.177 0.000 1.042 666 S CB -0.595 62.525 63.200 -0.134 0.000 0.915 666 S HN 0.529 nan 8.310 nan 0.000 0.439 667 I N 1.295 121.698 120.570 -0.279 0.000 2.113 667 I HA -0.252 4.081 4.170 0.271 0.000 0.238 667 I C 2.514 178.156 176.117 -0.792 0.000 1.070 667 I CA 1.373 62.391 61.300 -0.471 0.000 1.332 667 I CB -0.433 37.419 38.000 -0.247 0.000 1.044 667 I HN 0.272 nan 8.210 nan 0.000 0.402 668 M N 0.450 119.723 119.600 -0.544 0.000 2.144 668 M HA -0.196 4.447 4.480 0.271 0.000 0.260 668 M C 2.250 178.279 176.300 -0.452 0.000 1.067 668 M CA 2.079 57.067 55.300 -0.520 0.000 1.095 668 M CB -0.954 31.515 32.600 -0.218 0.000 1.365 668 M HN 0.442 nan 8.290 nan 0.000 0.406 669 G N -0.626 107.955 108.800 -0.366 0.000 2.559 669 G HA2 -0.179 3.943 3.960 0.271 0.000 0.216 669 G HA3 -0.179 3.943 3.960 0.271 0.000 0.216 669 G C 1.300 176.012 174.900 -0.314 0.000 1.126 669 G CA 0.292 45.233 45.100 -0.266 0.000 0.778 669 G HN 0.528 nan 8.290 nan 0.000 0.543 670 Q N -0.862 118.598 119.800 -0.566 0.000 2.432 670 Q HA 0.203 4.706 4.340 0.271 0.000 0.205 670 Q C -0.188 175.581 176.000 -0.384 0.000 0.945 670 Q CA 0.108 55.579 55.803 -0.554 0.000 0.924 670 Q CB 0.213 28.476 28.738 -0.791 0.000 1.016 670 Q HN 0.563 nan 8.270 nan 0.000 0.503 671 F N -0.053 119.825 119.950 -0.119 0.000 2.538 671 F HA 0.443 5.129 4.527 0.265 0.000 0.325 671 F C 0.008 175.782 175.800 -0.043 0.000 1.066 671 F CA -1.212 56.789 58.000 0.001 0.000 0.946 671 F CB 1.664 40.629 39.000 -0.058 0.000 1.199 671 F HN -0.207 nan 8.300 nan 0.000 0.473 672 E N 2.427 122.736 120.200 0.182 0.000 2.361 672 E HA 0.223 4.736 4.350 0.271 0.000 0.270 672 E C -1.877 174.589 176.600 -0.223 0.000 0.911 672 E CA -0.501 55.890 56.400 -0.015 0.000 0.818 672 E CB 1.134 30.847 29.700 0.021 0.000 1.332 672 E HN 0.753 nan 8.360 nan 0.000 0.402 673 H N 4.757 123.589 119.070 -0.396 0.000 3.121 673 H HA 0.185 4.906 4.556 0.274 0.000 0.337 673 H C -2.448 172.717 175.328 -0.272 0.000 1.198 673 H CA -1.349 54.397 56.048 -0.502 0.000 1.274 673 H CB 2.305 31.445 29.762 -1.036 0.000 1.954 673 H HN 0.352 nan 8.280 nan 0.000 0.531 674 P HA -0.020 nan 4.420 nan 0.000 0.230 674 P C -0.102 177.173 177.300 -0.042 0.000 1.158 674 P CA 0.839 63.819 63.100 -0.199 0.000 0.769 674 P CB 0.322 31.870 31.700 -0.254 0.000 0.807 675 N N -0.500 118.308 118.700 0.181 0.000 2.328 675 N HA 0.171 5.073 4.740 0.271 0.000 0.247 675 N C -0.398 175.174 175.510 0.104 0.000 1.165 675 N CA -0.129 53.013 53.050 0.153 0.000 0.873 675 N CB 0.446 39.035 38.487 0.169 0.000 1.125 675 N HN 0.026 nan 8.380 nan 0.000 0.513 676 I N 1.128 121.750 120.570 0.086 0.000 2.498 676 I HA 0.303 4.636 4.170 0.271 0.000 0.290 676 I C 0.120 176.295 176.117 0.095 0.000 1.032 676 I CA -1.211 60.145 61.300 0.092 0.000 1.073 676 I CB 1.772 39.767 38.000 -0.008 0.000 1.251 676 I HN 0.067 nan 8.210 nan 0.000 0.426 677 I N 5.819 126.491 120.570 0.170 0.000 2.741 677 I HA -0.040 4.293 4.170 0.271 0.000 0.288 677 I C 0.765 176.925 176.117 0.073 0.000 1.192 677 I CA 0.175 61.547 61.300 0.119 0.000 1.426 677 I CB 0.266 38.367 38.000 0.167 0.000 1.367 677 I HN 0.646 nan 8.210 nan 0.000 0.563 678 R N 7.102 127.621 120.500 0.033 0.000 2.308 678 R HA 0.323 4.826 4.340 0.271 0.000 0.305 678 R C -1.021 175.281 176.300 0.005 0.000 1.053 678 R CA -0.805 55.299 56.100 0.006 0.000 0.957 678 R CB 1.040 31.337 30.300 -0.004 0.000 1.022 678 R HN 0.665 nan 8.270 nan 0.000 0.461 679 L N 4.254 125.464 121.223 -0.021 0.000 2.319 679 L HA 0.145 4.647 4.340 0.271 0.000 0.280 679 L C 0.667 177.525 176.870 -0.019 0.000 1.099 679 L CA 0.545 55.368 54.840 -0.029 0.000 0.828 679 L CB 1.236 43.253 42.059 -0.069 0.000 1.150 679 L HN 0.761 nan 8.230 nan 0.000 0.442 680 E N 3.543 123.740 120.200 -0.005 0.000 2.166 680 E HA 0.318 4.831 4.350 0.271 0.000 0.192 680 E C 0.614 177.214 176.600 0.000 0.000 0.967 680 E CA 0.749 57.151 56.400 0.004 0.000 0.840 680 E CB 0.524 30.236 29.700 0.020 0.000 0.795 680 E HN 0.861 nan 8.360 nan 0.000 0.470 681 G N 0.066 108.862 108.800 -0.007 0.000 2.317 681 G HA2 0.326 4.448 3.960 0.271 0.000 0.293 681 G HA3 0.326 4.448 3.960 0.271 0.000 0.293 681 G C -1.400 173.489 174.900 -0.017 0.000 1.287 681 G CA -0.261 44.832 45.100 -0.012 0.000 0.850 681 G HN 0.166 nan 8.290 nan 0.000 0.515 682 V N -2.785 117.119 119.914 -0.017 0.000 2.962 682 V HA 0.908 5.191 4.120 0.271 0.000 0.313 682 V C -0.700 175.392 176.094 -0.004 0.000 1.099 682 V CA -1.109 61.183 62.300 -0.013 0.000 0.971 682 V CB 1.734 33.539 31.823 -0.029 0.000 1.028 682 V HN 1.109 nan 8.190 nan 0.000 0.430 683 V N 3.136 123.056 119.914 0.010 0.000 2.350 683 V HA 0.549 4.831 4.120 0.271 0.000 0.285 683 V C 1.002 177.103 176.094 0.011 0.000 1.014 683 V CA 0.581 62.881 62.300 0.000 0.000 0.831 683 V CB 0.960 32.783 31.823 0.001 0.000 1.000 683 V HN 1.217 nan 8.190 nan 0.000 0.433 684 T N -0.207 114.346 114.554 -0.001 0.000 2.954 684 T HA 0.076 4.589 4.350 0.271 0.000 0.252 684 T C 0.823 175.525 174.700 0.004 0.000 0.983 684 T CA 0.146 62.250 62.100 0.007 0.000 0.941 684 T CB -0.167 68.704 68.868 0.005 0.000 1.141 684 T HN 0.486 nan 8.240 nan 0.000 0.500 685 N N 2.162 120.856 118.700 -0.010 0.000 2.362 685 N HA 0.263 5.166 4.740 0.271 0.000 0.204 685 N C 0.051 175.554 175.510 -0.012 0.000 1.166 685 N CA -0.006 53.037 53.050 -0.012 0.000 0.831 685 N CB 0.344 38.817 38.487 -0.024 0.000 1.008 685 N HN 0.582 nan 8.380 nan 0.000 0.472 686 S N -0.929 114.767 115.700 -0.006 0.000 2.672 686 S HA 0.560 5.193 4.470 0.271 0.000 0.271 686 S C -1.483 173.121 174.600 0.007 0.000 1.171 686 S CA -1.039 57.159 58.200 -0.003 0.000 0.817 686 S CB 1.575 64.765 63.200 -0.016 0.000 1.150 686 S HN -0.226 nan 8.310 nan 0.000 0.478 687 M N 2.284 121.890 119.600 0.009 0.000 2.383 687 M HA 0.563 5.206 4.480 0.271 0.000 0.325 687 M C -2.611 173.693 176.300 0.006 0.000 1.092 687 M CA -2.097 53.212 55.300 0.016 0.000 0.961 687 M CB 0.655 33.275 32.600 0.033 0.000 1.672 687 M HN 0.696 nan 8.290 nan 0.000 0.438 688 P HA 0.323 nan 4.420 nan 0.000 0.274 688 P C -0.546 176.739 177.300 -0.025 0.000 1.231 688 P CA -0.476 62.613 63.100 -0.019 0.000 0.790 688 P CB 0.720 32.402 31.700 -0.030 0.000 0.951 689 V N 3.121 122.991 119.914 -0.072 0.000 2.655 689 V HA 0.098 4.381 4.120 0.271 0.000 0.300 689 V C 0.768 176.894 176.094 0.053 0.000 1.044 689 V CA 0.621 62.899 62.300 -0.037 0.000 1.095 689 V CB -0.231 31.515 31.823 -0.128 0.000 0.952 689 V HN 0.518 nan 8.190 nan 0.000 0.485 690 M N 5.832 125.512 119.600 0.133 0.000 2.501 690 M HA 0.595 5.238 4.480 0.271 0.000 0.293 690 M C -1.185 175.202 176.300 0.145 0.000 1.192 690 M CA -0.415 54.990 55.300 0.175 0.000 0.886 690 M CB 2.651 35.301 32.600 0.085 0.000 1.710 690 M HN 0.334 nan 8.290 nan 0.000 0.457 691 I N 3.124 123.764 120.570 0.115 0.000 2.378 691 I HA 0.443 4.776 4.170 0.271 0.000 0.291 691 I C -1.280 174.847 176.117 0.017 0.000 0.992 691 I CA -0.836 60.451 61.300 -0.021 0.000 1.154 691 I CB 1.526 39.410 38.000 -0.193 0.000 1.315 691 I HN 0.416 nan 8.210 nan 0.000 0.448 692 L N 6.158 127.388 121.223 0.011 0.000 2.322 692 L HA 0.620 5.122 4.340 0.271 0.000 0.281 692 L C 0.357 177.242 176.870 0.025 0.000 1.014 692 L CA -0.102 54.755 54.840 0.029 0.000 0.815 692 L CB 1.875 43.953 42.059 0.032 0.000 1.247 692 L HN 0.700 nan 8.230 nan 0.000 0.421 693 T N -1.577 113.006 114.554 0.049 0.000 2.888 693 T HA 0.598 5.111 4.350 0.271 0.000 0.288 693 T C -0.303 174.444 174.700 0.078 0.000 1.063 693 T CA -0.999 61.132 62.100 0.052 0.000 1.010 693 T CB 1.354 70.257 68.868 0.059 0.000 1.214 693 T HN 0.628 nan 8.240 nan 0.000 0.533 694 E N 0.359 120.599 120.200 0.067 0.000 2.458 694 E HA 0.138 4.650 4.350 0.271 0.000 0.264 694 E C -1.167 175.523 176.600 0.150 0.000 1.097 694 E CA -0.664 55.788 56.400 0.086 0.000 0.973 694 E CB 0.207 29.933 29.700 0.043 0.000 0.963 694 E HN 0.502 nan 8.360 nan 0.000 0.451 695 F N 2.870 122.818 119.950 -0.003 0.000 2.420 695 F HA 0.326 5.016 4.527 0.271 0.000 0.342 695 F C -0.706 175.085 175.800 -0.015 0.000 1.113 695 F CA -1.328 56.670 58.000 -0.003 0.000 1.059 695 F CB 1.321 40.321 39.000 0.001 0.000 1.128 695 F HN 0.356 nan 8.300 nan 0.000 0.475 696 M N 6.164 125.361 119.600 -0.672 0.000 2.036 696 M HA 0.155 4.798 4.480 0.271 0.000 0.337 696 M C 1.093 176.832 176.300 -0.936 0.000 1.012 696 M CA -0.112 54.833 55.300 -0.592 0.000 0.962 696 M CB 0.911 33.324 32.600 -0.313 0.000 1.423 696 M HN 0.815 nan 8.290 nan 0.000 0.405 697 E N 2.830 122.525 120.200 -0.843 0.000 2.118 697 E HA -0.187 4.326 4.350 0.271 0.000 0.195 697 E C 0.521 176.904 176.600 -0.361 0.000 0.992 697 E CA 1.279 57.281 56.400 -0.663 0.000 0.804 697 E CB 0.442 30.007 29.700 -0.224 0.000 0.741 697 E HN 0.583 nan 8.360 nan 0.000 0.458 698 N N 0.131 118.605 118.700 -0.378 0.000 2.322 698 N HA 0.068 4.971 4.740 0.271 0.000 0.194 698 N C 0.717 176.075 175.510 -0.253 0.000 1.126 698 N CA 0.741 53.575 53.050 -0.362 0.000 0.845 698 N CB 0.810 38.760 38.487 -0.896 0.000 0.976 698 N HN 0.297 nan 8.380 nan 0.000 0.475 699 G N 1.233 109.902 108.800 -0.219 0.000 2.564 699 G HA2 -0.295 3.828 3.960 0.271 0.000 0.273 699 G HA3 -0.295 3.828 3.960 0.271 0.000 0.273 699 G C -0.091 174.767 174.900 -0.069 0.000 1.242 699 G CA -0.012 45.030 45.100 -0.098 0.000 0.951 699 G HN 0.496 nan 8.290 nan 0.000 0.564 700 A N -0.885 121.943 122.820 0.013 0.000 2.388 700 A HA 0.612 5.095 4.320 0.271 0.000 0.257 700 A C 1.442 179.085 177.584 0.097 0.000 1.095 700 A CA 0.659 52.716 52.037 0.034 0.000 0.791 700 A CB 0.989 20.017 19.000 0.046 0.000 1.029 700 A HN 1.950 nan 8.150 nan 0.000 0.489 701 L N 1.808 123.080 121.223 0.082 0.000 2.093 701 L HA -0.100 4.402 4.340 0.271 0.000 0.208 701 L C 2.105 179.097 176.870 0.204 0.000 1.085 701 L CA 2.775 57.706 54.840 0.153 0.000 0.755 701 L CB -0.681 41.428 42.059 0.083 0.000 0.904 701 L HN 0.891 nan 8.230 nan 0.000 0.435 702 D N -1.091 119.397 120.400 0.148 0.000 2.097 702 D HA -0.202 4.601 4.640 0.271 0.000 0.195 702 D C 1.868 178.267 176.300 0.165 0.000 0.989 702 D CA 1.785 55.877 54.000 0.152 0.000 0.827 702 D CB -0.714 40.173 40.800 0.145 0.000 0.966 702 D HN 0.523 nan 8.370 nan 0.000 0.456 703 S N -0.045 115.753 115.700 0.164 0.000 2.387 703 S HA -0.115 4.518 4.470 0.271 0.000 0.226 703 S C 2.043 176.760 174.600 0.195 0.000 1.026 703 S CA 0.450 58.743 58.200 0.155 0.000 0.972 703 S CB -1.132 62.148 63.200 0.134 0.000 0.814 703 S HN 0.255 nan 8.310 nan 0.000 0.477 704 F N 2.720 122.729 119.950 0.098 0.000 2.126 704 F HA 0.008 4.696 4.527 0.269 0.000 0.299 704 F C 1.911 177.833 175.800 0.203 0.000 1.096 704 F CA 1.150 59.229 58.000 0.132 0.000 1.255 704 F CB -0.465 38.602 39.000 0.113 0.000 0.997 704 F HN 0.130 nan 8.300 nan 0.000 0.479 705 L N -0.409 120.922 121.223 0.180 0.000 2.093 705 L HA -0.162 4.341 4.340 0.271 0.000 0.208 705 L C 2.692 179.657 176.870 0.159 0.000 1.085 705 L CA 1.150 56.111 54.840 0.202 0.000 0.755 705 L CB -0.618 41.585 42.059 0.240 0.000 0.904 705 L HN 0.027 nan 8.230 nan 0.000 0.435 706 R N -0.200 120.368 120.500 0.114 0.000 2.073 706 R HA -0.200 4.303 4.340 0.271 0.000 0.234 706 R C 2.231 178.517 176.300 -0.023 0.000 1.134 706 R CA 1.359 57.497 56.100 0.064 0.000 0.952 706 R CB -0.568 29.778 30.300 0.076 0.000 0.850 706 R HN 0.174 nan 8.270 nan 0.000 0.433 707 L N 1.398 122.597 121.223 -0.041 0.000 2.127 707 L HA -0.134 4.369 4.340 0.271 0.000 0.211 707 L C 0.642 177.391 176.870 -0.201 0.000 1.089 707 L CA 1.800 56.585 54.840 -0.092 0.000 0.757 707 L CB -0.180 41.846 42.059 -0.055 0.000 0.899 707 L HN 0.127 nan 8.230 nan 0.000 0.434 708 N N 0.194 118.719 118.700 -0.292 0.000 2.458 708 N HA 0.030 4.932 4.740 0.271 0.000 0.274 708 N C -0.539 174.668 175.510 -0.506 0.000 1.242 708 N CA -0.158 52.611 53.050 -0.470 0.000 0.904 708 N CB -0.121 37.915 38.487 -0.753 0.000 1.206 708 N HN 0.287 nan 8.380 nan 0.000 0.510 709 D N 0.344 120.485 120.400 -0.432 0.000 2.472 709 D HA 0.067 4.870 4.640 0.271 0.000 0.248 709 D C 1.388 177.060 176.300 -1.046 0.000 1.174 709 D CA 1.230 54.817 54.000 -0.687 0.000 0.883 709 D CB 0.307 40.896 40.800 -0.350 0.000 1.149 709 D HN 0.515 nan 8.370 nan 0.000 0.488 710 G N 3.718 111.269 108.800 -2.083 0.000 2.175 710 G HA2 -0.360 3.763 3.960 0.271 0.000 0.265 710 G HA3 -0.360 3.763 3.960 0.271 0.000 0.265 710 G C 0.830 175.349 174.900 -0.635 0.000 0.979 710 G CA 0.792 45.178 45.100 -1.189 0.000 0.663 710 G HN 0.606 nan 8.290 nan 0.000 0.533 711 Q N -1.348 118.045 119.800 -0.678 0.000 2.281 711 Q HA 0.421 4.923 4.340 0.271 0.000 0.215 711 Q C 0.305 176.062 176.000 -0.404 0.000 0.867 711 Q CA 0.001 55.498 55.803 -0.510 0.000 0.940 711 Q CB 0.583 28.932 28.738 -0.647 0.000 1.111 711 Q HN 0.588 nan 8.270 nan 0.000 0.513 712 F N 0.842 120.901 119.950 0.182 0.000 2.480 712 F HA 0.297 4.986 4.527 0.270 0.000 0.329 712 F C 0.962 176.889 175.800 0.212 0.000 1.091 712 F CA -1.346 56.774 58.000 0.200 0.000 0.972 712 F CB 1.402 40.531 39.000 0.216 0.000 1.150 712 F HN -0.166 nan 8.300 nan 0.000 0.467 713 T N -1.243 113.499 114.554 0.313 0.000 2.813 713 T HA 0.132 4.644 4.350 0.271 0.000 0.297 713 T C 1.111 175.899 174.700 0.147 0.000 1.036 713 T CA -0.818 61.394 62.100 0.187 0.000 1.044 713 T CB 1.218 70.159 68.868 0.123 0.000 0.993 713 T HN 0.375 nan 8.240 nan 0.000 0.535 714 V N 1.365 121.336 119.914 0.094 0.000 2.324 714 V HA -0.156 4.127 4.120 0.271 0.000 0.250 714 V C 2.614 178.726 176.094 0.029 0.000 1.060 714 V CA 1.540 63.867 62.300 0.045 0.000 1.042 714 V CB -0.807 31.035 31.823 0.032 0.000 0.650 714 V HN 0.786 nan 8.190 nan 0.000 0.450 715 I N -0.336 120.256 120.570 0.038 0.000 2.226 715 I HA -0.248 4.085 4.170 0.271 0.000 0.245 715 I C 2.584 178.710 176.117 0.016 0.000 1.100 715 I CA 1.606 62.920 61.300 0.024 0.000 1.374 715 I CB -1.110 36.905 38.000 0.026 0.000 1.057 715 I HN 0.477 nan 8.210 nan 0.000 0.413 716 Q N 0.320 120.140 119.800 0.032 0.000 2.061 716 Q HA -0.188 4.314 4.340 0.271 0.000 0.204 716 Q C 2.418 178.397 176.000 -0.035 0.000 0.984 716 Q CA 1.358 57.160 55.803 -0.002 0.000 0.846 716 Q CB -0.152 28.605 28.738 0.030 0.000 0.902 716 Q HN 0.480 nan 8.270 nan 0.000 0.421 717 L N -0.145 121.067 121.223 -0.019 0.000 2.083 717 L HA -0.168 4.334 4.340 0.271 0.000 0.209 717 L C 2.344 179.183 176.870 -0.052 0.000 1.083 717 L CA 0.673 55.471 54.840 -0.071 0.000 0.752 717 L CB -0.438 41.544 42.059 -0.129 0.000 0.899 717 L HN 0.090 nan 8.230 nan 0.000 0.433 718 V N 0.206 120.104 119.914 -0.027 0.000 2.427 718 V HA -0.171 4.112 4.120 0.271 0.000 0.248 718 V C 2.618 178.714 176.094 0.003 0.000 1.051 718 V CA 1.877 64.173 62.300 -0.007 0.000 1.048 718 V CB -1.126 30.697 31.823 0.001 0.000 0.666 718 V HN 0.561 nan 8.190 nan 0.000 0.456 719 G N -0.573 108.221 108.800 -0.009 0.000 2.418 719 G HA2 -0.269 3.854 3.960 0.271 0.000 0.217 719 G HA3 -0.269 3.854 3.960 0.271 0.000 0.217 719 G C 1.619 176.511 174.900 -0.013 0.000 1.158 719 G CA 1.095 46.188 45.100 -0.011 0.000 0.771 719 G HN 0.418 nan 8.290 nan 0.000 0.545 720 M N -0.054 119.527 119.600 -0.032 0.000 2.065 720 M HA 0.021 4.663 4.480 0.271 0.000 0.259 720 M C 2.597 178.908 176.300 0.018 0.000 1.069 720 M CA 1.225 56.508 55.300 -0.028 0.000 1.110 720 M CB -0.491 32.077 32.600 -0.053 0.000 1.328 720 M HN 0.122 nan 8.290 nan 0.000 0.405 721 L N -0.705 120.537 121.223 0.031 0.000 2.079 721 L HA -0.234 4.269 4.340 0.271 0.000 0.210 721 L C 2.827 179.809 176.870 0.188 0.000 1.081 721 L CA 1.063 55.972 54.840 0.115 0.000 0.752 721 L CB -0.751 41.358 42.059 0.083 0.000 0.896 721 L HN 0.345 nan 8.230 nan 0.000 0.433 722 R N 0.590 121.151 120.500 0.102 0.000 2.066 722 R HA -0.123 4.380 4.340 0.271 0.000 0.232 722 R C 2.168 178.508 176.300 0.066 0.000 1.131 722 R CA 1.651 57.798 56.100 0.078 0.000 0.955 722 R CB -0.765 29.560 30.300 0.042 0.000 0.851 722 R HN 0.391 nan 8.270 nan 0.000 0.432 723 G N 1.223 110.053 108.800 0.051 0.000 2.446 723 G HA2 -0.242 3.881 3.960 0.271 0.000 0.217 723 G HA3 -0.242 3.881 3.960 0.271 0.000 0.217 723 G C 1.694 176.626 174.900 0.053 0.000 1.168 723 G CA 0.953 46.078 45.100 0.043 0.000 0.771 723 G HN 0.328 nan 8.290 nan 0.000 0.551 724 I N 1.439 122.059 120.570 0.084 0.000 2.226 724 I HA -0.174 4.159 4.170 0.271 0.000 0.245 724 I C 3.261 179.412 176.117 0.056 0.000 1.100 724 I CA 1.093 62.458 61.300 0.108 0.000 1.374 724 I CB -0.191 37.939 38.000 0.217 0.000 1.057 724 I HN 0.236 nan 8.210 nan 0.000 0.413 725 A N -0.584 122.276 122.820 0.067 0.000 1.972 725 A HA -0.211 4.272 4.320 0.271 0.000 0.219 725 A C 2.470 179.971 177.584 -0.137 0.000 1.169 725 A CA 2.083 54.022 52.037 -0.165 0.000 0.635 725 A CB -0.652 18.251 19.000 -0.162 0.000 0.810 725 A HN 0.399 nan 8.150 nan 0.000 0.446 726 S N -0.666 115.010 115.700 -0.040 0.000 2.371 726 S HA 0.033 4.666 4.470 0.271 0.000 0.224 726 S C 2.055 176.564 174.600 -0.153 0.000 1.029 726 S CA 1.495 59.698 58.200 0.005 0.000 0.978 726 S CB -0.631 62.653 63.200 0.141 0.000 0.833 726 S HN 0.655 nan 8.310 nan 0.000 0.466 727 G N 1.977 110.672 108.800 -0.175 0.000 2.446 727 G HA2 -0.199 3.924 3.960 0.271 0.000 0.217 727 G HA3 -0.199 3.924 3.960 0.271 0.000 0.217 727 G C 1.478 176.172 174.900 -0.345 0.000 1.168 727 G CA 1.184 46.085 45.100 -0.331 0.000 0.771 727 G HN 0.417 nan 8.290 nan 0.000 0.551 728 M N 0.105 119.450 119.600 -0.425 0.000 2.117 728 M HA 0.044 4.687 4.480 0.271 0.000 0.262 728 M C 2.382 178.272 176.300 -0.683 0.000 1.065 728 M CA 1.000 55.850 55.300 -0.750 0.000 1.114 728 M CB -1.172 30.515 32.600 -1.522 0.000 1.361 728 M HN 0.290 nan 8.290 nan 0.000 0.408 729 R N -0.613 119.624 120.500 -0.440 0.000 2.112 729 R HA -0.264 4.239 4.340 0.271 0.000 0.242 729 R C 2.337 178.582 176.300 -0.092 0.000 1.137 729 R CA 2.221 58.262 56.100 -0.099 0.000 0.944 729 R CB -0.655 29.647 30.300 0.004 0.000 0.857 729 R HN 0.366 nan 8.270 nan 0.000 0.435 730 Y N 0.993 121.108 120.300 -0.309 0.000 2.128 730 Y HA -0.215 4.495 4.550 0.268 0.000 0.284 730 Y C 1.967 177.694 175.900 -0.290 0.000 1.154 730 Y CA 1.908 59.816 58.100 -0.321 0.000 1.149 730 Y CB -0.322 37.748 38.460 -0.649 0.000 0.976 730 Y HN 0.066 nan 8.280 nan 0.000 0.505 731 L N -0.291 120.744 121.223 -0.313 0.000 2.046 731 L HA -0.242 4.261 4.340 0.271 0.000 0.208 731 L C 2.798 179.569 176.870 -0.165 0.000 1.077 731 L CA 1.230 55.875 54.840 -0.325 0.000 0.747 731 L CB -1.031 40.976 42.059 -0.086 0.000 0.896 731 L HN 0.375 nan 8.230 nan 0.000 0.432 732 A N -0.104 122.654 122.820 -0.102 0.000 1.902 732 A HA -0.251 4.232 4.320 0.271 0.000 0.217 732 A C 2.174 179.746 177.584 -0.020 0.000 1.181 732 A CA 1.822 53.870 52.037 0.019 0.000 0.623 732 A CB -0.456 18.638 19.000 0.156 0.000 0.818 732 A HN 0.394 nan 8.150 nan 0.000 0.443 733 E N -0.294 119.854 120.200 -0.087 0.000 2.110 733 E HA -0.138 4.375 4.350 0.271 0.000 0.193 733 E C 1.651 178.175 176.600 -0.127 0.000 0.988 733 E CA 1.356 57.700 56.400 -0.092 0.000 0.804 733 E CB -0.222 29.417 29.700 -0.102 0.000 0.745 733 E HN 0.470 nan 8.360 nan 0.000 0.458 734 M N 0.101 119.563 119.600 -0.229 0.000 2.628 734 M HA 0.128 4.771 4.480 0.271 0.000 0.232 734 M C 0.278 176.581 176.300 0.005 0.000 1.128 734 M CA 0.466 55.672 55.300 -0.156 0.000 1.040 734 M CB -0.379 32.051 32.600 -0.284 0.000 1.608 734 M HN -0.019 nan 8.290 nan 0.000 0.507 735 S N 0.184 115.895 115.700 0.017 0.000 3.587 735 S HA -0.214 4.419 4.470 0.271 0.000 0.337 735 S C -0.296 174.377 174.600 0.122 0.000 1.119 735 S CA 0.588 58.826 58.200 0.063 0.000 0.976 735 S CB -2.326 60.906 63.200 0.053 0.000 0.922 735 S HN 0.663 nan 8.310 nan 0.000 0.503 736 Y N 1.241 121.551 120.300 0.016 0.000 2.335 736 Y HA 0.537 5.247 4.550 0.267 0.000 0.339 736 Y C -0.149 175.804 175.900 0.088 0.000 0.987 736 Y CA -0.790 57.356 58.100 0.076 0.000 1.140 736 Y CB 0.966 39.492 38.460 0.110 0.000 1.173 736 Y HN 0.066 nan 8.280 nan 0.000 0.486 737 V N 6.997 126.691 119.914 -0.368 0.000 2.383 737 V HA 0.045 4.327 4.120 0.271 0.000 0.275 737 V C 1.140 177.010 176.094 -0.374 0.000 1.036 737 V CA -0.344 61.846 62.300 -0.183 0.000 0.889 737 V CB 0.892 32.690 31.823 -0.042 0.000 0.985 737 V HN 0.915 nan 8.190 nan 0.000 0.459 738 H N 5.429 124.454 119.070 -0.074 0.000 2.307 738 H HA -0.024 4.670 4.556 0.231 0.000 0.303 738 H C 1.594 176.916 175.328 -0.010 0.000 1.073 738 H CA 2.127 58.204 56.048 0.047 0.000 1.338 738 H CB 0.374 30.222 29.762 0.144 0.000 1.389 738 H HN 0.740 nan 8.280 nan 0.000 0.503 739 R N -1.004 119.664 120.500 0.281 0.000 3.749 739 R HA -0.176 4.327 4.340 0.271 0.000 0.476 739 R C -0.301 176.235 176.300 0.393 0.000 0.814 739 R CA 1.328 57.573 56.100 0.242 0.000 1.494 739 R CB -1.497 28.717 30.300 -0.143 0.000 2.164 739 R HN 0.331 nan 8.270 nan 0.000 0.473 740 D N 0.393 121.102 120.400 0.515 0.000 2.908 740 D HA 0.156 4.959 4.640 0.271 0.000 0.361 740 D C -1.096 175.315 176.300 0.185 0.000 1.416 740 D CA -0.415 53.787 54.000 0.337 0.000 0.796 740 D CB 0.405 41.348 40.800 0.237 0.000 1.185 740 D HN 0.040 nan 8.370 nan 0.000 0.451 741 L N 1.671 122.953 121.223 0.099 0.000 2.369 741 L HA 0.640 5.143 4.340 0.271 0.000 0.279 741 L C -0.589 176.255 176.870 -0.043 0.000 1.108 741 L CA 0.149 54.894 54.840 -0.157 0.000 0.852 741 L CB 0.183 42.226 42.059 -0.026 0.000 1.169 741 L HN 0.186 nan 8.230 nan 0.000 0.452 742 A N 3.991 126.702 122.820 -0.181 0.000 2.605 742 A HA 0.701 5.183 4.320 0.271 0.000 0.294 742 A C 0.521 178.045 177.584 -0.099 0.000 1.062 742 A CA -0.159 51.714 52.037 -0.273 0.000 0.682 742 A CB 0.617 18.996 19.000 -1.036 0.000 1.278 742 A HN 0.992 nan 8.150 nan 0.000 0.410 743 A N 1.005 123.865 122.820 0.067 0.000 1.978 743 A HA -0.159 4.324 4.320 0.271 0.000 0.220 743 A C 1.960 179.550 177.584 0.011 0.000 1.170 743 A CA 1.996 54.071 52.037 0.064 0.000 0.636 743 A CB -0.615 18.468 19.000 0.138 0.000 0.810 743 A HN 1.085 nan 8.150 nan 0.000 0.448 744 R N -0.835 119.645 120.500 -0.035 0.000 2.193 744 R HA -0.057 4.446 4.340 0.271 0.000 0.229 744 R C 0.483 176.746 176.300 -0.061 0.000 1.110 744 R CA 1.564 57.638 56.100 -0.044 0.000 0.988 744 R CB -0.489 29.761 30.300 -0.083 0.000 0.871 744 R HN 0.332 nan 8.270 nan 0.000 0.458 745 N N 0.486 119.128 118.700 -0.097 0.000 2.268 745 N HA 0.146 5.048 4.740 0.271 0.000 0.204 745 N C -0.607 174.859 175.510 -0.074 0.000 1.124 745 N CA 0.158 53.158 53.050 -0.084 0.000 0.838 745 N CB 0.520 38.950 38.487 -0.095 0.000 0.994 745 N HN 0.141 nan 8.380 nan 0.000 0.489 746 I N 1.780 122.318 120.570 -0.053 0.000 2.336 746 I HA 0.322 4.654 4.170 0.271 0.000 0.292 746 I C 0.275 176.369 176.117 -0.038 0.000 0.991 746 I CA -0.582 60.694 61.300 -0.040 0.000 1.227 746 I CB 1.097 39.083 38.000 -0.023 0.000 1.366 746 I HN -0.225 nan 8.210 nan 0.000 0.466 747 L N 6.228 127.421 121.223 -0.050 0.000 2.334 747 L HA 0.694 5.196 4.340 0.271 0.000 0.272 747 L C -0.427 176.362 176.870 -0.135 0.000 1.020 747 L CA -0.972 53.816 54.840 -0.087 0.000 0.812 747 L CB 2.092 44.103 42.059 -0.080 0.000 1.264 747 L HN 0.190 nan 8.230 nan 0.000 0.439 748 V N 1.172 120.951 119.914 -0.224 0.000 2.531 748 V HA 0.357 4.639 4.120 0.271 0.000 0.301 748 V C -0.353 175.521 176.094 -0.366 0.000 1.034 748 V CA -0.873 61.237 62.300 -0.318 0.000 0.865 748 V CB 1.652 33.162 31.823 -0.522 0.000 0.995 748 V HN 0.904 nan 8.190 nan 0.000 0.424 749 N N 2.709 121.235 118.700 -0.290 0.000 2.476 749 N HA 0.245 5.148 4.740 0.271 0.000 0.287 749 N C 0.924 176.289 175.510 -0.243 0.000 1.262 749 N CA -0.338 52.555 53.050 -0.261 0.000 0.980 749 N CB 0.669 39.050 38.487 -0.177 0.000 1.163 749 N HN 0.328 nan 8.380 nan 0.000 0.592 750 S N -0.859 114.743 115.700 -0.162 0.000 2.447 750 S HA -0.028 4.605 4.470 0.271 0.000 0.233 750 S C 0.724 175.281 174.600 -0.072 0.000 1.006 750 S CA 0.487 58.629 58.200 -0.097 0.000 0.957 750 S CB -0.445 62.733 63.200 -0.038 0.000 0.773 750 S HN 0.561 nan 8.310 nan 0.000 0.507 751 N N 1.080 119.729 118.700 -0.085 0.000 2.322 751 N HA 0.282 5.185 4.740 0.271 0.000 0.194 751 N C 0.304 175.755 175.510 -0.098 0.000 1.126 751 N CA 0.095 53.104 53.050 -0.068 0.000 0.845 751 N CB 0.048 38.502 38.487 -0.054 0.000 0.976 751 N HN 0.293 nan 8.380 nan 0.000 0.475 752 L N -1.178 119.954 121.223 -0.151 0.000 4.560 752 L HA -0.201 4.302 4.340 0.271 0.000 0.415 752 L C -0.514 176.258 176.870 -0.163 0.000 1.123 752 L CA 0.042 54.763 54.840 -0.199 0.000 0.991 752 L CB -2.041 39.897 42.059 -0.203 0.000 2.127 752 L HN -0.118 nan 8.230 nan 0.000 0.765 753 V N 0.311 120.144 119.914 -0.135 0.000 2.521 753 V HA 0.054 4.336 4.120 0.271 0.000 0.286 753 V C 0.906 176.934 176.094 -0.111 0.000 1.034 753 V CA 0.007 62.246 62.300 -0.102 0.000 1.045 753 V CB 1.221 32.994 31.823 -0.083 0.000 0.974 753 V HN 0.312 nan 8.190 nan 0.000 0.480 754 C N 6.397 125.651 119.300 -0.077 0.000 2.330 754 C HA 0.561 5.184 4.460 0.271 0.000 0.344 754 C C 0.369 175.341 174.990 -0.030 0.000 1.273 754 C CA -0.971 58.009 59.018 -0.062 0.000 1.879 754 C CB -0.047 27.671 27.740 -0.037 0.000 2.376 754 C HN 0.848 nan 8.230 nan 0.000 0.534 755 K N 2.237 122.620 120.400 -0.028 0.000 2.427 755 K HA 0.540 5.023 4.320 0.271 0.000 0.252 755 K C -1.178 175.433 176.600 0.018 0.000 0.931 755 K CA -0.626 55.665 56.287 0.007 0.000 0.793 755 K CB 2.031 34.536 32.500 0.009 0.000 1.211 755 K HN 0.393 nan 8.250 nan 0.000 0.426 756 V N 2.450 122.392 119.914 0.047 0.000 2.572 756 V HA 0.081 4.364 4.120 0.271 0.000 0.291 756 V C 0.522 176.679 176.094 0.105 0.000 1.039 756 V CA 0.096 62.420 62.300 0.039 0.000 1.055 756 V CB 0.723 32.581 31.823 0.058 0.000 0.969 756 V HN 0.980 nan 8.190 nan 0.000 0.482 757 S N 2.442 118.114 115.700 -0.046 0.000 2.740 757 S HA 0.719 5.352 4.470 0.271 0.000 0.300 757 S C -0.638 173.748 174.600 -0.357 0.000 1.147 757 S CA -0.456 57.688 58.200 -0.093 0.000 0.871 757 S CB 1.904 65.112 63.200 0.013 0.000 1.173 757 S HN 0.884 nan 8.310 nan 0.000 0.510 758 D N -0.398 119.817 120.400 -0.309 0.000 4.288 758 D HA -0.112 4.691 4.640 0.271 0.000 0.248 758 D C -1.724 174.230 176.300 -0.577 0.000 1.054 758 D CA 0.494 54.330 54.000 -0.274 0.000 1.179 758 D CB -1.572 39.155 40.800 -0.122 0.000 0.859 758 D HN 0.481 nan 8.370 nan 0.000 0.402 759 F N 1.249 121.185 119.950 -0.024 0.000 2.520 759 F HA 0.804 5.510 4.527 0.299 0.000 0.322 759 F C 1.266 177.054 175.800 -0.020 0.000 1.103 759 F CA 0.380 58.369 58.000 -0.019 0.000 0.926 759 F CB 2.652 41.635 39.000 -0.027 0.000 1.154 759 F HN 0.376 nan 8.300 nan 0.000 0.453 760 G N 2.214 111.125 108.800 0.186 0.000 2.442 760 G HA2 0.415 4.538 3.960 0.271 0.000 0.296 760 G HA3 0.415 4.538 3.960 0.271 0.000 0.296 760 G C -1.265 173.640 174.900 0.009 0.000 1.564 760 G CA -0.790 44.347 45.100 0.061 0.000 0.828 760 G HN 0.615 nan 8.290 nan 0.000 0.571 761 L N 0.778 121.984 121.223 -0.027 0.000 3.069 761 L HA 0.275 4.778 4.340 0.271 0.000 0.271 761 L C 1.000 177.784 176.870 -0.143 0.000 1.201 761 L CA -0.073 54.718 54.840 -0.081 0.000 1.015 761 L CB 0.846 42.901 42.059 -0.007 0.000 1.371 761 L HN 0.408 nan 8.230 nan 0.000 0.574 762 S N 0.707 116.310 115.700 -0.161 0.000 2.531 762 S HA 0.249 4.882 4.470 0.271 0.000 0.279 762 S C 0.410 174.847 174.600 -0.270 0.000 1.305 762 S CA -0.453 57.654 58.200 -0.154 0.000 1.058 762 S CB 0.574 63.714 63.200 -0.100 0.000 0.899 762 S HN 0.156 nan 8.310 nan 0.000 0.493 763 R N 1.510 121.903 120.500 -0.178 0.000 2.740 763 R HA 0.091 4.593 4.340 0.271 0.000 0.263 763 R C -0.291 175.894 176.300 -0.192 0.000 0.997 763 R CA 0.517 56.517 56.100 -0.166 0.000 1.108 763 R CB -0.126 30.158 30.300 -0.027 0.000 0.969 763 R HN 0.500 nan 8.270 nan 0.000 0.431 764 F N 0.959 120.877 119.950 -0.054 0.000 2.444 764 F HA 0.091 4.606 4.527 -0.020 0.000 0.331 764 F C 2.192 177.999 175.800 0.013 0.000 1.167 764 F CA 0.134 58.118 58.000 -0.027 0.000 1.262 764 F CB 0.227 39.217 39.000 -0.016 0.000 1.196 764 F HN 0.378 nan 8.300 nan 0.000 0.583 765 L N 0.938 122.307 121.223 0.243 0.000 2.129 765 L HA -0.244 4.259 4.340 0.271 0.000 0.212 765 L C 1.832 178.774 176.870 0.120 0.000 1.087 765 L CA 2.559 57.481 54.840 0.138 0.000 0.757 765 L CB -1.459 40.665 42.059 0.108 0.000 0.896 765 L HN 0.736 nan 8.230 nan 0.000 0.434 766 E N -0.494 119.791 120.200 0.141 0.000 2.208 766 E HA -0.116 4.397 4.350 0.271 0.000 0.193 766 E C 2.071 178.742 176.600 0.118 0.000 0.988 766 E CA 1.063 57.526 56.400 0.106 0.000 0.828 766 E CB -0.167 29.583 29.700 0.084 0.000 0.763 766 E HN 0.855 nan 8.360 nan 0.000 0.478 767 E N 0.284 120.579 120.200 0.159 0.000 2.358 767 E HA 0.000 4.513 4.350 0.271 0.000 0.195 767 E C 0.460 177.115 176.600 0.093 0.000 1.010 767 E CA 0.137 56.622 56.400 0.141 0.000 0.856 767 E CB 0.142 29.945 29.700 0.171 0.000 0.795 767 E HN 0.172 nan 8.360 nan 0.000 0.504 768 N N 0.678 119.426 118.700 0.080 0.000 2.643 768 N HA 0.070 4.973 4.740 0.271 0.000 0.305 768 N C -0.327 175.212 175.510 0.050 0.000 1.283 768 N CA -0.227 52.857 53.050 0.057 0.000 0.946 768 N CB 0.861 39.378 38.487 0.050 0.000 1.149 768 N HN -0.043 nan 8.380 nan 0.000 0.600 769 S N -0.182 115.542 115.700 0.040 0.000 2.642 769 S HA -0.102 4.531 4.470 0.271 0.000 0.308 769 S C 1.508 176.129 174.600 0.034 0.000 1.255 769 S CA 0.179 58.399 58.200 0.034 0.000 1.057 769 S CB -0.110 63.107 63.200 0.029 0.000 0.785 769 S HN 0.607 nan 8.310 nan 0.000 0.500 770 S N 2.741 118.459 115.700 0.031 0.000 2.472 770 S HA -0.309 4.324 4.470 0.271 0.000 0.292 770 S C 0.559 175.174 174.600 0.025 0.000 1.175 770 S CA 1.897 60.113 58.200 0.026 0.000 1.249 770 S CB -1.255 61.958 63.200 0.022 0.000 1.208 770 S HN 0.882 nan 8.310 nan 0.000 0.442 780 G N -0.183 108.686 108.800 0.115 0.000 2.725 780 G HA2 0.183 4.306 3.960 0.271 0.000 0.220 780 G HA3 0.183 4.306 3.960 0.271 0.000 0.220 780 G C -0.327 174.744 174.900 0.286 0.000 1.357 780 G CA 0.017 45.216 45.100 0.165 0.000 0.866 780 G HN 0.900 nan 8.290 nan 0.000 0.548 781 K N -0.898 119.603 120.400 0.169 0.000 2.098 781 K HA 0.616 5.099 4.320 0.271 0.000 0.257 781 K C 1.026 177.538 176.600 -0.146 0.000 0.999 781 K CA -0.265 56.062 56.287 0.067 0.000 0.924 781 K CB 1.110 33.620 32.500 0.016 0.000 1.028 781 K HN 0.625 nan 8.250 nan 0.000 0.466 782 I N 4.036 124.379 120.570 -0.378 0.000 2.618 782 I HA 0.090 4.423 4.170 0.271 0.000 0.284 782 I C -1.609 174.304 176.117 -0.340 0.000 1.146 782 I CA -1.445 59.389 61.300 -0.777 0.000 1.425 782 I CB 0.744 38.480 38.000 -0.439 0.000 1.383 782 I HN 0.475 nan 8.210 nan 0.000 0.562 783 P HA 0.106 nan 4.420 nan 0.000 0.256 783 P C 0.834 178.236 177.300 0.171 0.000 1.689 783 P CA -0.221 62.911 63.100 0.054 0.000 1.124 783 P CB 0.373 32.130 31.700 0.096 0.000 1.766 784 I N 2.780 123.388 120.570 0.062 0.000 2.194 784 I HA -0.228 4.105 4.170 0.271 0.000 0.246 784 I C 2.233 178.328 176.117 -0.037 0.000 1.093 784 I CA 1.567 62.846 61.300 -0.034 0.000 1.355 784 I CB -1.018 36.922 38.000 -0.099 0.000 1.046 784 I HN 0.316 nan 8.210 nan 0.000 0.413 785 R N -0.804 119.692 120.500 -0.007 0.000 2.193 785 R HA -0.157 4.346 4.340 0.271 0.000 0.229 785 R C 1.880 178.031 176.300 -0.248 0.000 1.110 785 R CA 1.018 56.962 56.100 -0.261 0.000 0.988 785 R CB -0.143 29.837 30.300 -0.533 0.000 0.871 785 R HN 0.480 nan 8.270 nan 0.000 0.458 786 W N 0.392 121.761 121.300 0.116 0.000 3.177 786 W HA 0.181 5.033 4.660 0.320 0.000 0.309 786 W C -0.079 176.588 176.519 0.247 0.000 1.224 786 W CA -0.057 57.414 57.345 0.210 0.000 1.718 786 W CB 0.543 30.106 29.460 0.172 0.000 1.078 786 W HN -0.140 nan 8.180 nan 0.000 0.618 787 T N 1.165 115.854 114.554 0.226 0.000 2.829 787 T HA 0.534 5.047 4.350 0.271 0.000 0.282 787 T C 0.291 174.724 174.700 -0.444 0.000 0.990 787 T CA -0.395 61.726 62.100 0.036 0.000 1.028 787 T CB 2.179 71.060 68.868 0.021 0.000 0.951 787 T HN -0.057 nan 8.240 nan 0.000 0.460 788 A N 4.867 127.339 122.820 -0.579 0.000 2.445 788 A HA 0.396 4.878 4.320 0.271 0.000 0.242 788 A C -0.967 176.090 177.584 -0.878 0.000 1.075 788 A CA -1.141 50.212 52.037 -1.140 0.000 0.777 788 A CB -0.076 18.643 19.000 -0.468 0.000 1.013 788 A HN 0.551 nan 8.150 nan 0.000 0.493 789 P HA -0.205 nan 4.420 nan 0.000 0.216 789 P C 1.184 178.182 177.300 -0.503 0.000 1.150 789 P CA 1.627 64.357 63.100 -0.617 0.000 0.837 789 P CB 0.027 31.430 31.700 -0.495 0.000 0.786 790 E N 0.706 120.669 120.200 -0.394 0.000 2.204 790 E HA -0.123 4.389 4.350 0.271 0.000 0.194 790 E C 1.830 178.223 176.600 -0.344 0.000 0.989 790 E CA 1.505 57.742 56.400 -0.272 0.000 0.824 790 E CB -1.068 28.636 29.700 0.006 0.000 0.756 790 E HN 0.166 nan 8.360 nan 0.000 0.477 791 A N 1.487 124.033 122.820 -0.457 0.000 1.930 791 A HA 0.055 4.538 4.320 0.271 0.000 0.215 791 A C 2.388 179.594 177.584 -0.629 0.000 1.176 791 A CA 0.849 52.456 52.037 -0.718 0.000 0.632 791 A CB -0.500 17.936 19.000 -0.941 0.000 0.819 791 A HN 0.220 nan 8.150 nan 0.000 0.445 792 I N -0.183 120.098 120.570 -0.482 0.000 2.179 792 I HA -0.272 4.061 4.170 0.271 0.000 0.242 792 I C 2.962 178.860 176.117 -0.366 0.000 1.088 792 I CA 1.186 62.271 61.300 -0.358 0.000 1.357 792 I CB -0.270 37.527 38.000 -0.339 0.000 1.051 792 I HN 0.350 nan 8.210 nan 0.000 0.409 793 A N 0.354 122.843 122.820 -0.551 0.000 1.872 793 A HA -0.090 4.393 4.320 0.271 0.000 0.214 793 A C 1.842 179.051 177.584 -0.626 0.000 1.187 793 A CA 1.474 53.064 52.037 -0.745 0.000 0.614 793 A CB -0.662 17.573 19.000 -1.274 0.000 0.826 793 A HN 0.467 nan 8.150 nan 0.000 0.442 794 F N -2.424 117.443 119.950 -0.137 0.000 2.706 794 F HA 0.313 5.004 4.527 0.274 0.000 0.313 794 F C 0.785 176.531 175.800 -0.091 0.000 1.096 794 F CA -0.308 57.634 58.000 -0.097 0.000 1.219 794 F CB 0.438 39.383 39.000 -0.092 0.000 1.051 794 F HN 0.008 nan 8.300 nan 0.000 0.568 795 R N 0.378 120.843 120.500 -0.058 0.000 3.641 795 R HA -0.166 4.337 4.340 0.271 0.000 0.286 795 R C -0.845 175.430 176.300 -0.042 0.000 1.153 795 R CA 0.325 56.391 56.100 -0.056 0.000 0.775 795 R CB -1.705 28.711 30.300 0.193 0.000 1.215 795 R HN -0.026 nan 8.270 nan 0.000 0.474 796 K N 1.138 121.465 120.400 -0.122 0.000 2.250 796 K HA 0.197 4.680 4.320 0.271 0.000 0.285 796 K C -0.418 176.078 176.600 -0.174 0.000 1.097 796 K CA 0.084 56.350 56.287 -0.036 0.000 0.913 796 K CB 0.094 32.615 32.500 0.035 0.000 1.179 796 K HN 0.015 nan 8.250 nan 0.000 0.462 797 F N 1.480 121.482 119.950 0.087 0.000 2.405 797 F HA 0.217 4.921 4.527 0.295 0.000 0.355 797 F C 1.253 177.098 175.800 0.075 0.000 1.121 797 F CA -0.317 57.739 58.000 0.092 0.000 1.112 797 F CB 1.325 40.392 39.000 0.112 0.000 1.126 797 F HN 0.351 nan 8.300 nan 0.000 0.481 798 T N -1.737 112.954 114.554 0.228 0.000 2.838 798 T HA 0.289 4.801 4.350 0.271 0.000 0.292 798 T C 0.745 175.568 174.700 0.204 0.000 1.113 798 T CA -0.751 61.450 62.100 0.169 0.000 1.008 798 T CB 1.497 70.435 68.868 0.116 0.000 1.259 798 T HN 0.249 nan 8.240 nan 0.000 0.520 799 S N 0.090 115.902 115.700 0.186 0.000 2.419 799 S HA 0.006 4.639 4.470 0.271 0.000 0.233 799 S C 2.321 177.066 174.600 0.242 0.000 1.016 799 S CA 1.056 59.415 58.200 0.264 0.000 0.974 799 S CB -0.844 62.507 63.200 0.252 0.000 0.786 799 S HN 0.876 nan 8.310 nan 0.000 0.492 800 A N 1.670 124.578 122.820 0.146 0.000 1.969 800 A HA -0.064 4.419 4.320 0.271 0.000 0.218 800 A C 2.295 179.985 177.584 0.176 0.000 1.169 800 A CA 1.658 53.757 52.037 0.103 0.000 0.635 800 A CB -0.685 18.359 19.000 0.075 0.000 0.810 800 A HN 0.603 nan 8.150 nan 0.000 0.445 801 S N 0.020 115.840 115.700 0.199 0.000 2.406 801 S HA -0.131 4.502 4.470 0.271 0.000 0.228 801 S C 1.328 176.149 174.600 0.369 0.000 1.020 801 S CA 1.155 59.495 58.200 0.233 0.000 0.965 801 S CB -0.394 62.881 63.200 0.126 0.000 0.798 801 S HN 0.461 nan 8.310 nan 0.000 0.488 802 D N 2.467 123.103 120.400 0.393 0.000 2.178 802 D HA 0.084 4.887 4.640 0.271 0.000 0.201 802 D C 2.184 178.828 176.300 0.573 0.000 0.980 802 D CA 1.288 55.586 54.000 0.496 0.000 0.842 802 D CB -0.561 40.554 40.800 0.525 0.000 0.948 802 D HN 0.540 nan 8.370 nan 0.000 0.472 803 A N 0.823 123.849 122.820 0.343 0.000 1.933 803 A HA -0.174 4.309 4.320 0.271 0.000 0.218 803 A C 2.125 179.883 177.584 0.289 0.000 1.175 803 A CA 1.040 53.112 52.037 0.057 0.000 0.628 803 A CB -1.050 17.782 19.000 -0.281 0.000 0.814 803 A HN 0.405 nan 8.150 nan 0.000 0.444 804 W N 1.666 123.090 121.300 0.206 0.000 2.332 804 W HA -0.205 4.613 4.660 0.264 0.000 0.321 804 W C 2.178 178.943 176.519 0.410 0.000 1.219 804 W CA 2.311 59.850 57.345 0.323 0.000 1.277 804 W CB -0.881 28.732 29.460 0.255 0.000 1.161 804 W HN 0.408 nan 8.180 nan 0.000 0.476 805 S N 0.094 116.237 115.700 0.738 0.000 2.374 805 S HA -0.317 4.316 4.470 0.271 0.000 0.227 805 S C 1.519 176.420 174.600 0.503 0.000 1.037 805 S CA 1.905 60.487 58.200 0.637 0.000 1.024 805 S CB -1.361 62.171 63.200 0.554 0.000 0.861 805 S HN 0.443 nan 8.310 nan 0.000 0.456 806 Y N 2.525 123.048 120.300 0.371 0.000 2.151 806 Y HA -0.165 4.544 4.550 0.266 0.000 0.284 806 Y C 2.434 178.440 175.900 0.176 0.000 1.166 806 Y CA 1.349 59.622 58.100 0.287 0.000 1.163 806 Y CB -1.006 37.690 38.460 0.393 0.000 0.974 806 Y HN 0.225 nan 8.280 nan 0.000 0.511 807 G N 0.781 109.636 108.800 0.092 0.000 2.440 807 G HA2 -0.264 3.858 3.960 0.271 0.000 0.218 807 G HA3 -0.264 3.858 3.960 0.271 0.000 0.218 807 G C 1.572 176.567 174.900 0.159 0.000 1.154 807 G CA 1.302 46.267 45.100 -0.225 0.000 0.767 807 G HN 0.414 nan 8.290 nan 0.000 0.552 808 I N 0.917 121.762 120.570 0.457 0.000 2.226 808 I HA -0.124 4.209 4.170 0.271 0.000 0.245 808 I C 2.976 179.255 176.117 0.270 0.000 1.100 808 I CA 0.753 62.256 61.300 0.339 0.000 1.374 808 I CB -1.251 36.826 38.000 0.129 0.000 1.057 808 I HN 0.043 nan 8.210 nan 0.000 0.413 809 V N 0.777 120.804 119.914 0.188 0.000 2.332 809 V HA -0.303 3.980 4.120 0.271 0.000 0.248 809 V C 2.672 178.728 176.094 -0.064 0.000 1.055 809 V CA 1.666 64.016 62.300 0.082 0.000 1.038 809 V CB -0.554 31.247 31.823 -0.037 0.000 0.651 809 V HN 0.345 nan 8.190 nan 0.000 0.450 810 M N -1.654 117.801 119.600 -0.242 0.000 2.082 810 M HA -0.279 4.363 4.480 0.271 0.000 0.258 810 M C 2.073 178.357 176.300 -0.027 0.000 1.069 810 M CA 2.616 57.791 55.300 -0.208 0.000 1.102 810 M CB -0.542 31.895 32.600 -0.272 0.000 1.336 810 M HN 0.554 nan 8.290 nan 0.000 0.404 811 W N 1.544 122.798 121.300 -0.077 0.000 2.358 811 W HA -0.179 4.643 4.660 0.270 0.000 0.303 811 W C 2.113 178.600 176.519 -0.053 0.000 1.208 811 W CA 1.751 59.084 57.345 -0.020 0.000 1.274 811 W CB -0.115 29.386 29.460 0.068 0.000 1.138 811 W HN 0.204 nan 8.180 nan 0.000 0.515 812 E N -0.480 119.877 120.200 0.262 0.000 2.085 812 E HA -0.261 4.252 4.350 0.271 0.000 0.194 812 E C 2.052 178.609 176.600 -0.073 0.000 0.994 812 E CA 1.968 58.444 56.400 0.128 0.000 0.801 812 E CB -0.567 29.280 29.700 0.244 0.000 0.743 812 E HN 0.177 nan 8.360 nan 0.000 0.453 813 V N 1.058 120.913 119.914 -0.099 0.000 2.323 813 V HA -0.223 4.059 4.120 0.271 0.000 0.244 813 V C 2.117 177.990 176.094 -0.369 0.000 1.041 813 V CA 1.272 63.459 62.300 -0.189 0.000 1.025 813 V CB -0.239 31.494 31.823 -0.149 0.000 0.656 813 V HN 0.329 nan 8.190 nan 0.000 0.451 814 M N 0.645 120.049 119.600 -0.327 0.000 2.557 814 M HA 0.005 4.648 4.480 0.271 0.000 0.259 814 M C 2.030 178.110 176.300 -0.365 0.000 1.086 814 M CA 1.353 56.442 55.300 -0.352 0.000 1.096 814 M CB -1.219 31.237 32.600 -0.240 0.000 1.424 814 M HN 0.593 nan 8.290 nan 0.000 0.488 815 S N -1.411 114.026 115.700 -0.439 0.000 2.577 815 S HA 0.136 4.769 4.470 0.271 0.000 0.219 815 S C 0.492 175.069 174.600 -0.039 0.000 0.962 815 S CA -0.570 57.413 58.200 -0.362 0.000 0.921 815 S CB -0.770 61.943 63.200 -0.811 0.000 0.789 815 S HN 0.381 nan 8.310 nan 0.000 0.497 816 F N 1.663 121.537 119.950 -0.126 0.000 3.027 816 F HA -0.133 4.557 4.527 0.272 0.000 0.276 816 F C 1.330 177.114 175.800 -0.028 0.000 0.967 816 F CA 0.837 58.805 58.000 -0.053 0.000 0.929 816 F CB -1.693 37.270 39.000 -0.062 0.000 0.873 816 F HN 0.608 nan 8.300 nan 0.000 0.787 817 G N -0.163 108.682 108.800 0.075 0.000 2.160 817 G HA2 -0.266 3.857 3.960 0.271 0.000 0.244 817 G HA3 -0.266 3.857 3.960 0.271 0.000 0.244 817 G C 0.045 175.015 174.900 0.117 0.000 1.022 817 G CA 0.148 45.315 45.100 0.112 0.000 0.741 817 G HN 0.652 nan 8.290 nan 0.000 0.508 818 E N 0.149 120.387 120.200 0.064 0.000 2.408 818 E HA 0.401 4.913 4.350 0.271 0.000 0.259 818 E C 0.970 177.687 176.600 0.194 0.000 1.110 818 E CA -0.568 55.898 56.400 0.109 0.000 0.929 818 E CB 0.310 30.038 29.700 0.046 0.000 0.971 818 E HN 0.448 nan 8.360 nan 0.000 0.438 819 R N 3.828 124.418 120.500 0.151 0.000 2.347 819 R HA 0.228 4.730 4.340 0.271 0.000 0.304 819 R C -2.142 174.068 176.300 -0.151 0.000 1.072 819 R CA -1.691 54.461 56.100 0.087 0.000 0.980 819 R CB 0.272 30.626 30.300 0.091 0.000 0.986 819 R HN 0.361 nan 8.270 nan 0.000 0.448 820 P HA -0.057 nan 4.420 nan 0.000 0.263 820 P C -1.106 175.754 177.300 -0.733 0.000 1.195 820 P CA 0.486 63.048 63.100 -0.897 0.000 0.762 820 P CB 0.047 31.197 31.700 -0.917 0.000 0.799 821 Y N 0.428 120.094 120.300 -1.056 0.000 4.668 821 Y HA -0.325 4.383 4.550 0.264 0.000 0.234 821 Y C 1.313 177.156 175.900 -0.096 0.000 1.056 821 Y CA 0.839 58.620 58.100 -0.531 0.000 2.025 821 Y CB -2.872 35.374 38.460 -0.356 0.000 1.613 821 Y HN 0.465 nan 8.280 nan 0.000 0.653 822 W N -0.090 121.234 121.300 0.041 0.000 2.164 822 W HA -0.446 4.383 4.660 0.282 0.000 0.291 822 W C 1.743 178.293 176.519 0.051 0.000 1.276 822 W CA 2.068 59.456 57.345 0.072 0.000 1.209 822 W CB -1.678 27.825 29.460 0.072 0.000 0.887 822 W HN 0.405 nan 8.180 nan 0.000 0.530 823 D N 0.873 121.463 120.400 0.315 0.000 2.340 823 D HA 0.169 4.971 4.640 0.271 0.000 0.217 823 D C 0.805 177.164 176.300 0.098 0.000 1.081 823 D CA 0.242 54.338 54.000 0.160 0.000 0.842 823 D CB -0.619 40.254 40.800 0.121 0.000 0.934 823 D HN 0.122 nan 8.370 nan 0.000 0.511 824 M N 1.369 121.034 119.600 0.108 0.000 2.250 824 M HA 0.005 4.647 4.480 0.271 0.000 0.337 824 M C 0.893 177.181 176.300 -0.020 0.000 1.161 824 M CA 0.034 55.347 55.300 0.022 0.000 1.088 824 M CB 0.675 33.273 32.600 -0.003 0.000 1.639 824 M HN 0.045 nan 8.290 nan 0.000 0.447 825 S N 2.354 118.027 115.700 -0.045 0.000 2.584 825 S HA 0.108 4.741 4.470 0.271 0.000 0.270 825 S C 0.857 175.395 174.600 -0.103 0.000 1.346 825 S CA -0.688 57.478 58.200 -0.056 0.000 1.018 825 S CB 0.654 63.823 63.200 -0.051 0.000 0.899 825 S HN 0.722 nan 8.310 nan 0.000 0.542 826 N N 1.279 119.923 118.700 -0.093 0.000 2.061 826 N HA -0.169 4.734 4.740 0.271 0.000 0.193 826 N C 1.712 177.129 175.510 -0.154 0.000 1.030 826 N CA 1.815 54.789 53.050 -0.127 0.000 0.856 826 N CB -0.759 37.676 38.487 -0.087 0.000 1.023 826 N HN 0.817 nan 8.380 nan 0.000 0.424 827 Q N 0.917 120.646 119.800 -0.119 0.000 2.172 827 Q HA -0.056 4.447 4.340 0.271 0.000 0.200 827 Q C 0.994 176.912 176.000 -0.137 0.000 0.964 827 Q CA 1.282 57.012 55.803 -0.121 0.000 0.855 827 Q CB -0.233 28.452 28.738 -0.088 0.000 0.918 827 Q HN 0.241 nan 8.270 nan 0.000 0.444 828 D N -0.890 119.430 120.400 -0.134 0.000 2.123 828 D HA -0.144 4.659 4.640 0.271 0.000 0.196 828 D C 1.803 177.976 176.300 -0.212 0.000 0.992 828 D CA 1.406 55.319 54.000 -0.146 0.000 0.833 828 D CB -0.116 40.610 40.800 -0.123 0.000 0.954 828 D HN 0.166 nan 8.370 nan 0.000 0.455 829 V N 1.165 120.904 119.914 -0.291 0.000 2.307 829 V HA -0.208 4.075 4.120 0.271 0.000 0.245 829 V C 2.567 178.439 176.094 -0.369 0.000 1.045 829 V CA 1.050 63.058 62.300 -0.486 0.000 1.024 829 V CB -0.356 31.028 31.823 -0.731 0.000 0.651 829 V HN 0.179 nan 8.190 nan 0.000 0.449 830 I N 0.794 121.192 120.570 -0.287 0.000 2.151 830 I HA -0.280 4.052 4.170 0.271 0.000 0.243 830 I C 2.362 178.374 176.117 -0.174 0.000 1.080 830 I CA 1.754 62.914 61.300 -0.233 0.000 1.339 830 I CB -0.547 37.331 38.000 -0.203 0.000 1.039 830 I HN 0.404 nan 8.210 nan 0.000 0.409 831 N N 1.088 119.700 118.700 -0.147 0.000 2.216 831 N HA -0.088 4.814 4.740 0.271 0.000 0.183 831 N C 1.921 177.386 175.510 -0.076 0.000 1.017 831 N CA 1.491 54.479 53.050 -0.103 0.000 0.861 831 N CB -0.459 37.974 38.487 -0.090 0.000 0.986 831 N HN 0.355 nan 8.380 nan 0.000 0.428 832 A N 1.992 124.755 122.820 -0.096 0.000 1.883 832 A HA -0.109 4.374 4.320 0.271 0.000 0.217 832 A C 2.135 179.767 177.584 0.080 0.000 1.186 832 A CA 1.031 53.049 52.037 -0.032 0.000 0.624 832 A CB -0.498 18.419 19.000 -0.139 0.000 0.822 832 A HN 0.085 nan 8.150 nan 0.000 0.444 833 I N -0.009 120.579 120.570 0.030 0.000 2.179 833 I HA -0.208 4.124 4.170 0.271 0.000 0.242 833 I C 2.403 178.553 176.117 0.055 0.000 1.088 833 I CA 2.015 63.364 61.300 0.082 0.000 1.357 833 I CB -1.451 36.563 38.000 0.023 0.000 1.051 833 I HN 0.495 nan 8.210 nan 0.000 0.409 834 E N 0.940 121.132 120.200 -0.014 0.000 2.204 834 E HA -0.206 4.307 4.350 0.271 0.000 0.195 834 E C 1.609 178.220 176.600 0.020 0.000 0.990 834 E CA 1.158 57.549 56.400 -0.015 0.000 0.821 834 E CB -0.034 29.634 29.700 -0.053 0.000 0.750 834 E HN 0.363 nan 8.360 nan 0.000 0.477 835 Q N 0.351 120.171 119.800 0.034 0.000 2.217 835 Q HA 0.073 4.576 4.340 0.271 0.000 0.226 835 Q C -0.465 175.589 176.000 0.090 0.000 0.875 835 Q CA 0.476 56.309 55.803 0.049 0.000 0.974 835 Q CB 0.558 29.316 28.738 0.033 0.000 1.079 835 Q HN 0.386 nan 8.270 nan 0.000 0.463 836 D N -1.230 119.231 120.400 0.102 0.000 2.911 836 D HA -0.251 4.551 4.640 0.271 0.000 0.199 836 D C -0.069 176.308 176.300 0.129 0.000 1.041 836 D CA 0.595 54.660 54.000 0.107 0.000 1.013 836 D CB -1.436 39.413 40.800 0.082 0.000 1.093 836 D HN 0.427 nan 8.370 nan 0.000 0.431 837 Y N 2.281 122.610 120.300 0.047 0.000 2.610 837 Y HA 0.231 4.942 4.550 0.268 0.000 0.332 837 Y C 0.557 176.486 175.900 0.048 0.000 1.201 837 Y CA 0.457 58.589 58.100 0.053 0.000 1.465 837 Y CB 0.504 38.993 38.460 0.049 0.000 1.283 837 Y HN -0.148 nan 8.280 nan 0.000 0.563 838 R N 5.930 125.975 120.500 -0.757 0.000 2.725 838 R HA 0.379 4.881 4.340 0.271 0.000 0.277 838 R C -1.208 174.545 176.300 -0.911 0.000 0.987 838 R CA -1.244 54.468 56.100 -0.646 0.000 0.901 838 R CB 1.544 31.751 30.300 -0.156 0.000 1.207 838 R HN 0.826 nan 8.270 nan 0.000 0.463 839 L N 4.484 125.248 121.223 -0.766 0.000 2.525 839 L HA 0.079 4.582 4.340 0.271 0.000 0.278 839 L C -1.493 175.434 176.870 0.095 0.000 1.218 839 L CA -0.800 53.728 54.840 -0.519 0.000 0.878 839 L CB 0.079 41.427 42.059 -1.186 0.000 1.127 839 L HN 0.251 nan 8.230 nan 0.000 0.492 840 P HA 0.245 nan 4.420 nan 0.000 0.276 840 P C -2.691 174.727 177.300 0.196 0.000 1.261 840 P CA -1.881 61.337 63.100 0.196 0.000 0.800 840 P CB -0.021 31.804 31.700 0.209 0.000 1.066 841 P HA 0.251 nan 4.420 nan 0.000 0.271 841 P C -2.333 174.963 177.300 -0.007 0.000 1.220 841 P CA -1.199 61.756 63.100 -0.243 0.000 0.768 841 P CB -1.221 30.235 31.700 -0.407 0.000 0.848 842 P HA 0.153 nan 4.420 nan 0.000 0.270 842 P C -2.341 174.923 177.300 -0.060 0.000 1.227 842 P CA -1.100 61.915 63.100 -0.143 0.000 0.788 842 P CB -1.253 30.212 31.700 -0.392 0.000 0.926 843 P HA -0.071 nan 4.420 nan 0.000 0.262 843 P C -0.086 177.212 177.300 -0.003 0.000 1.182 843 P CA 0.943 64.040 63.100 -0.005 0.000 0.761 843 P CB -0.088 31.617 31.700 0.008 0.000 0.795 844 D N -1.341 119.058 120.400 -0.002 0.000 3.077 844 D HA -0.195 4.608 4.640 0.271 0.000 0.217 844 D C 0.095 176.395 176.300 0.001 0.000 1.162 844 D CA 0.587 54.591 54.000 0.006 0.000 0.943 844 D CB -1.666 39.149 40.800 0.026 0.000 1.122 844 D HN 0.416 nan 8.370 nan 0.000 0.413 845 C N 1.847 121.136 119.300 -0.019 0.000 2.629 845 C HA 0.300 4.923 4.460 0.271 0.000 0.410 845 C C -1.846 173.140 174.990 -0.006 0.000 1.339 845 C CA -1.309 57.694 59.018 -0.024 0.000 1.810 845 C CB -0.089 27.626 27.740 -0.043 0.000 2.549 845 C HN 0.012 nan 8.230 nan 0.000 0.589 846 P HA 0.060 nan 4.420 nan 0.000 0.262 846 P C 0.861 178.175 177.300 0.023 0.000 1.182 846 P CA 0.591 63.696 63.100 0.008 0.000 0.761 846 P CB 0.482 32.184 31.700 0.004 0.000 0.795 847 T N 1.056 115.625 114.554 0.025 0.000 2.759 847 T HA -0.168 4.345 4.350 0.271 0.000 0.269 847 T C 1.823 176.550 174.700 0.045 0.000 1.042 847 T CA 2.141 64.271 62.100 0.049 0.000 1.140 847 T CB -0.577 68.312 68.868 0.034 0.000 0.864 847 T HN 0.591 nan 8.240 nan 0.000 0.455 848 S N 1.717 117.427 115.700 0.016 0.000 2.382 848 S HA -0.025 4.608 4.470 0.271 0.000 0.228 848 S C 2.058 176.644 174.600 -0.023 0.000 1.027 848 S CA 0.849 59.046 58.200 -0.006 0.000 0.991 848 S CB -0.782 62.413 63.200 -0.009 0.000 0.823 848 S HN 0.432 nan 8.310 nan 0.000 0.469 849 L N 0.754 121.970 121.223 -0.011 0.000 2.056 849 L HA -0.084 4.419 4.340 0.271 0.000 0.207 849 L C 3.036 179.873 176.870 -0.055 0.000 1.078 849 L CA 1.780 56.600 54.840 -0.033 0.000 0.749 849 L CB -0.752 41.293 42.059 -0.023 0.000 0.901 849 L HN 0.512 nan 8.230 nan 0.000 0.433 850 H N -0.172 118.846 119.070 -0.087 0.000 2.387 850 H HA -0.219 4.500 4.556 0.271 0.000 0.299 850 H C 2.239 177.476 175.328 -0.151 0.000 1.090 850 H CA 1.849 57.839 56.048 -0.097 0.000 1.332 850 H CB 0.429 30.175 29.762 -0.026 0.000 1.386 850 H HN 0.274 nan 8.280 nan 0.000 0.516 851 Q N 0.761 120.465 119.800 -0.160 0.000 2.119 851 Q HA -0.102 4.400 4.340 0.271 0.000 0.201 851 Q C 2.382 178.214 176.000 -0.280 0.000 0.972 851 Q CA 1.121 56.794 55.803 -0.215 0.000 0.847 851 Q CB -0.435 28.247 28.738 -0.092 0.000 0.903 851 Q HN 0.427 nan 8.270 nan 0.000 0.433 852 L N -0.318 120.763 121.223 -0.237 0.000 2.046 852 L HA -0.098 4.405 4.340 0.271 0.000 0.208 852 L C 1.987 178.603 176.870 -0.424 0.000 1.077 852 L CA 1.829 56.522 54.840 -0.244 0.000 0.747 852 L CB -0.502 41.471 42.059 -0.143 0.000 0.896 852 L HN 0.358 nan 8.230 nan 0.000 0.432 853 M N -1.301 117.939 119.600 -0.600 0.000 2.080 853 M HA -0.267 4.376 4.480 0.271 0.000 0.260 853 M C 2.198 177.634 176.300 -1.441 0.000 1.068 853 M CA 1.946 56.544 55.300 -1.170 0.000 1.109 853 M CB -0.579 31.235 32.600 -1.309 0.000 1.342 853 M HN 0.256 nan 8.290 nan 0.000 0.405 854 L N -0.185 120.479 121.223 -0.931 0.000 2.083 854 L HA -0.235 4.267 4.340 0.271 0.000 0.209 854 L C 2.011 178.666 176.870 -0.357 0.000 1.083 854 L CA 0.887 55.414 54.840 -0.521 0.000 0.752 854 L CB -0.906 40.944 42.059 -0.348 0.000 0.899 854 L HN 0.292 nan 8.230 nan 0.000 0.433 855 D N -0.281 119.912 120.400 -0.346 0.000 2.104 855 D HA -0.183 4.620 4.640 0.271 0.000 0.194 855 D C 2.270 178.428 176.300 -0.237 0.000 0.994 855 D CA 1.411 55.275 54.000 -0.227 0.000 0.830 855 D CB -0.477 40.207 40.800 -0.193 0.000 0.959 855 D HN 0.360 nan 8.370 nan 0.000 0.452 856 C N 0.260 119.325 119.300 -0.391 0.000 2.411 856 C HA -0.138 4.484 4.460 0.271 0.000 0.279 856 C C 1.680 176.510 174.990 -0.268 0.000 1.288 856 C CA 0.060 58.868 59.018 -0.350 0.000 1.764 856 C CB -0.955 26.501 27.740 -0.473 0.000 1.974 856 C HN 0.443 nan 8.230 nan 0.000 0.498 857 W N 1.048 122.058 121.300 -0.484 0.000 3.305 857 W HA 0.300 5.120 4.660 0.266 0.000 0.392 857 W C 0.557 176.912 176.519 -0.274 0.000 1.121 857 W CA -0.748 56.049 57.345 -0.913 0.000 1.909 857 W CB -1.397 27.412 29.460 -1.086 0.000 1.065 857 W HN 0.504 nan 8.180 nan 0.000 0.714 858 Q N 0.740 120.610 119.800 0.118 0.000 2.330 858 Q HA -0.057 4.446 4.340 0.271 0.000 0.279 858 Q C 1.646 177.845 176.000 0.332 0.000 1.024 858 Q CA 0.323 56.231 55.803 0.175 0.000 0.900 858 Q CB 1.211 30.003 28.738 0.089 0.000 1.221 858 Q HN -0.177 nan 8.270 nan 0.000 0.396 859 K N 1.902 122.465 120.400 0.273 0.000 2.057 859 K HA -0.159 4.324 4.320 0.271 0.000 0.207 859 K C 0.169 176.865 176.600 0.160 0.000 1.049 859 K CA 1.273 57.704 56.287 0.240 0.000 0.931 859 K CB -0.042 32.550 32.500 0.153 0.000 0.714 859 K HN 0.558 nan 8.250 nan 0.000 0.440 860 D N 0.388 120.862 120.400 0.123 0.000 2.342 860 D HA -0.024 4.779 4.640 0.271 0.000 0.260 860 D C 0.898 177.257 176.300 0.098 0.000 1.278 860 D CA -0.010 54.043 54.000 0.089 0.000 0.910 860 D CB 0.543 41.380 40.800 0.063 0.000 1.079 860 D HN 0.304 nan 8.370 nan 0.000 0.496 861 R N 3.404 123.961 120.500 0.095 0.000 2.139 861 R HA -0.195 4.308 4.340 0.271 0.000 0.243 861 R C 0.804 177.141 176.300 0.062 0.000 1.145 861 R CA 1.002 57.160 56.100 0.096 0.000 0.976 861 R CB -0.358 29.989 30.300 0.079 0.000 0.866 861 R HN 0.226 nan 8.270 nan 0.000 0.449 862 N N 1.169 119.895 118.700 0.044 0.000 2.381 862 N HA -0.054 4.849 4.740 0.271 0.000 0.182 862 N C 1.430 176.950 175.510 0.016 0.000 1.025 862 N CA 1.416 54.481 53.050 0.025 0.000 0.888 862 N CB -0.040 38.459 38.487 0.020 0.000 0.965 862 N HN 0.473 nan 8.380 nan 0.000 0.438 863 A N 0.546 123.381 122.820 0.025 0.000 2.169 863 A HA 0.080 4.562 4.320 0.271 0.000 0.212 863 A C 0.988 178.569 177.584 -0.004 0.000 1.153 863 A CA 0.058 52.102 52.037 0.012 0.000 0.756 863 A CB 0.015 19.028 19.000 0.022 0.000 0.813 863 A HN 0.130 nan 8.150 nan 0.000 0.471 864 R N 0.969 121.471 120.500 0.003 0.000 2.594 864 R HA 0.278 4.780 4.340 0.271 0.000 0.272 864 R C -2.450 173.799 176.300 -0.085 0.000 1.074 864 R CA -1.613 54.467 56.100 -0.033 0.000 1.105 864 R CB -0.048 30.255 30.300 0.004 0.000 1.008 864 R HN 0.187 nan 8.270 nan 0.000 0.472 865 P HA 0.027 nan 4.420 nan 0.000 0.268 865 P C -0.593 176.560 177.300 -0.245 0.000 1.205 865 P CA 0.197 63.202 63.100 -0.160 0.000 0.771 865 P CB 0.651 32.246 31.700 -0.175 0.000 0.858 866 R N 1.347 121.730 120.500 -0.194 0.000 2.583 866 R HA 0.263 4.766 4.340 0.271 0.000 0.268 866 R C 1.350 177.491 176.300 -0.265 0.000 1.101 866 R CA -0.442 55.524 56.100 -0.223 0.000 1.180 866 R CB 0.020 30.277 30.300 -0.071 0.000 1.128 866 R HN 0.389 nan 8.270 nan 0.000 0.568 867 F N 1.177 121.086 119.950 -0.068 0.000 2.216 867 F HA -0.070 4.615 4.527 0.264 0.000 0.300 867 F C -0.673 175.068 175.800 -0.098 0.000 1.085 867 F CA 0.969 58.896 58.000 -0.121 0.000 1.326 867 F CB -0.860 38.065 39.000 -0.125 0.000 1.027 867 F HN 0.455 nan 8.300 nan 0.000 0.497 868 P HA -0.179 nan 4.420 nan 0.000 0.216 868 P C 1.103 178.409 177.300 0.011 0.000 1.153 868 P CA 1.612 64.741 63.100 0.049 0.000 0.848 868 P CB -0.095 31.629 31.700 0.040 0.000 0.787 869 Q N -0.771 119.017 119.800 -0.021 0.000 2.119 869 Q HA -0.089 4.413 4.340 0.271 0.000 0.201 869 Q C 2.091 178.060 176.000 -0.051 0.000 0.972 869 Q CA 1.175 56.954 55.803 -0.040 0.000 0.847 869 Q CB -0.819 27.882 28.738 -0.062 0.000 0.903 869 Q HN 0.103 nan 8.270 nan 0.000 0.433 870 V N 0.314 120.180 119.914 -0.080 0.000 2.295 870 V HA -0.238 4.045 4.120 0.271 0.000 0.246 870 V C 2.231 178.306 176.094 -0.032 0.000 1.049 870 V CA 1.508 63.757 62.300 -0.085 0.000 1.024 870 V CB -0.502 31.214 31.823 -0.179 0.000 0.648 870 V HN 0.195 nan 8.190 nan 0.000 0.447 871 V N -0.148 119.760 119.914 -0.010 0.000 2.332 871 V HA -0.259 4.024 4.120 0.271 0.000 0.248 871 V C 2.572 178.671 176.094 0.008 0.000 1.055 871 V CA 2.359 64.665 62.300 0.010 0.000 1.038 871 V CB -0.780 31.058 31.823 0.026 0.000 0.651 871 V HN 0.547 nan 8.190 nan 0.000 0.450 872 S N 0.093 115.794 115.700 0.002 0.000 2.368 872 S HA -0.182 4.451 4.470 0.271 0.000 0.225 872 S C 2.224 176.822 174.600 -0.004 0.000 1.030 872 S CA 1.458 59.658 58.200 0.000 0.000 0.999 872 S CB -0.497 62.701 63.200 -0.004 0.000 0.844 872 S HN 0.666 nan 8.310 nan 0.000 0.459 873 A N 1.368 124.181 122.820 -0.010 0.000 1.877 873 A HA -0.010 4.473 4.320 0.271 0.000 0.216 873 A C 2.120 179.703 177.584 -0.001 0.000 1.186 873 A CA 1.192 53.222 52.037 -0.012 0.000 0.620 873 A CB -0.717 18.269 19.000 -0.024 0.000 0.822 873 A HN 0.453 nan 8.150 nan 0.000 0.443 874 L N -0.578 120.651 121.223 0.010 0.000 2.056 874 L HA -0.169 4.334 4.340 0.271 0.000 0.207 874 L C 2.094 178.972 176.870 0.014 0.000 1.078 874 L CA 1.302 56.154 54.840 0.020 0.000 0.749 874 L CB -0.661 41.424 42.059 0.043 0.000 0.901 874 L HN 0.281 nan 8.230 nan 0.000 0.433 875 D N -0.065 120.342 120.400 0.012 0.000 2.123 875 D HA -0.158 4.645 4.640 0.271 0.000 0.196 875 D C 2.368 178.671 176.300 0.005 0.000 0.992 875 D CA 1.040 55.045 54.000 0.009 0.000 0.833 875 D CB 0.002 40.807 40.800 0.008 0.000 0.954 875 D HN 0.084 nan 8.370 nan 0.000 0.455 876 K N 0.119 120.520 120.400 0.003 0.000 2.057 876 K HA -0.066 4.417 4.320 0.271 0.000 0.207 876 K C 2.418 179.018 176.600 0.001 0.000 1.049 876 K CA 0.826 57.113 56.287 0.000 0.000 0.931 876 K CB -0.512 31.986 32.500 -0.003 0.000 0.714 876 K HN 0.338 nan 8.250 nan 0.000 0.440 877 M N -0.247 119.354 119.600 0.002 0.000 2.080 877 M HA -0.094 4.548 4.480 0.271 0.000 0.260 877 M C 2.273 178.575 176.300 0.004 0.000 1.068 877 M CA 1.847 57.148 55.300 0.002 0.000 1.109 877 M CB -0.636 31.966 32.600 0.003 0.000 1.342 877 M HN 0.149 nan 8.290 nan 0.000 0.405 878 I N -0.675 119.898 120.570 0.006 0.000 2.226 878 I HA -0.313 4.020 4.170 0.271 0.000 0.245 878 I C 2.696 178.816 176.117 0.005 0.000 1.100 878 I CA 1.197 62.500 61.300 0.006 0.000 1.374 878 I CB -0.358 37.646 38.000 0.006 0.000 1.057 878 I HN 0.158 nan 8.210 nan 0.000 0.413 879 R N 0.277 120.780 120.500 0.004 0.000 2.189 879 R HA 0.050 4.553 4.340 0.271 0.000 0.223 879 R C 0.715 177.017 176.300 0.003 0.000 1.092 879 R CA 0.708 56.810 56.100 0.003 0.000 0.989 879 R CB -1.057 29.244 30.300 0.002 0.000 0.876 879 R HN 0.532 nan 8.270 nan 0.000 0.457 880 N N 0.408 119.109 118.700 0.003 0.000 2.757 880 N HA 0.171 5.074 4.740 0.271 0.000 0.296 880 N C -2.398 173.114 175.510 0.004 0.000 1.874 880 N CA -1.100 51.952 53.050 0.003 0.000 0.885 880 N CB 1.761 40.249 38.487 0.002 0.000 1.242 880 N HN 0.219 nan 8.380 nan 0.000 0.488 881 P HA -0.064 nan 4.420 nan 0.000 0.230 881 P C 1.301 178.606 177.300 0.007 0.000 1.158 881 P CA 0.568 63.673 63.100 0.007 0.000 0.769 881 P CB 0.382 32.088 31.700 0.010 0.000 0.807 882 A N 1.425 124.249 122.820 0.006 0.000 1.940 882 A HA -0.201 4.282 4.320 0.271 0.000 0.219 882 A C 2.456 180.043 177.584 0.005 0.000 1.176 882 A CA 2.357 54.398 52.037 0.006 0.000 0.631 882 A CB -1.576 17.427 19.000 0.004 0.000 0.814 882 A HN 0.405 nan 8.150 nan 0.000 0.446 883 S N -0.028 115.675 115.700 0.004 0.000 2.419 883 S HA -0.075 4.558 4.470 0.271 0.000 0.233 883 S C 1.609 176.211 174.600 0.004 0.000 1.016 883 S CA 1.442 59.644 58.200 0.003 0.000 0.974 883 S CB -0.656 62.544 63.200 0.001 0.000 0.786 883 S HN 0.467 nan 8.310 nan 0.000 0.492 884 L N 0.556 121.782 121.223 0.005 0.000 2.552 884 L HA 0.073 4.576 4.340 0.271 0.000 0.227 884 L C 2.618 179.493 176.870 0.008 0.000 1.146 884 L CA 0.387 55.231 54.840 0.006 0.000 0.858 884 L CB -0.395 41.668 42.059 0.007 0.000 0.969 884 L HN 0.216 nan 8.230 nan 0.000 0.451 885 K N 0.227 120.631 120.400 0.007 0.000 2.211 885 K HA 0.057 4.539 4.320 0.271 0.000 0.203 885 K C 0.911 177.515 176.600 0.006 0.000 1.050 885 K CA 0.498 56.789 56.287 0.008 0.000 0.945 885 K CB -0.467 32.037 32.500 0.007 0.000 0.732 885 K HN 0.268 nan 8.250 nan 0.000 0.451 886 I N 1.790 122.364 120.570 0.006 0.000 2.494 886 I HA 0.073 4.405 4.170 0.271 0.000 0.289 886 I C -0.318 175.803 176.117 0.006 0.000 1.106 886 I CA -0.056 61.247 61.300 0.006 0.000 1.369 886 I CB 0.507 38.511 38.000 0.006 0.000 1.410 886 I HN -0.098 nan 8.210 nan 0.000 0.523 887 V N 6.034 125.950 119.914 0.003 0.000 2.823 887 V HA 0.656 4.939 4.120 0.271 0.000 0.312 887 V C 0.416 176.508 176.094 -0.004 0.000 1.072 887 V CA -0.730 61.570 62.300 -0.000 0.000 0.937 887 V CB 1.841 33.664 31.823 -0.001 0.000 1.013 887 V HN 0.831 nan 8.190 nan 0.000 0.430 888 A N 0.000 122.813 122.820 -0.012 0.000 2.254 888 A HA 0.000 4.483 4.320 0.271 0.000 0.244 888 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 888 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486