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 2q0b_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL XXXXXGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVAYA DATA SEQUENCE SKGNLREYLR ARRPXXXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTT 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.871 176.870 0.001 0.000 1.165 468 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 468 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 469 P HA 0.290 nan 4.420 nan 0.000 0.266 469 P C -0.597 176.718 177.300 0.026 0.000 1.186 469 P CA 0.463 63.571 63.100 0.015 0.000 0.767 469 P CB 0.390 32.099 31.700 0.016 0.000 0.820 470 E N 1.562 121.780 120.200 0.029 0.000 2.052 470 E HA 0.189 4.540 4.350 0.002 0.000 0.283 470 E C -0.458 176.176 176.600 0.056 0.000 1.071 470 E CA -0.550 55.873 56.400 0.039 0.000 0.851 470 E CB 0.121 29.838 29.700 0.028 0.000 1.066 470 E HN 0.433 nan 8.360 nan 0.000 0.396 471 D N 3.911 124.361 120.400 0.084 0.000 2.477 471 D HA 0.301 4.942 4.640 0.002 0.000 0.239 471 D C -1.890 174.489 176.300 0.132 0.000 1.102 471 D CA -2.375 51.699 54.000 0.123 0.000 0.901 471 D CB 1.669 42.577 40.800 0.180 0.000 1.026 471 D HN 0.099 nan 8.370 nan 0.000 0.515 472 P HA -0.201 nan 4.420 nan 0.000 0.216 472 P C 1.343 178.655 177.300 0.020 0.000 1.157 472 P CA 1.276 64.403 63.100 0.045 0.000 0.880 472 P CB 0.270 31.980 31.700 0.017 0.000 0.791 473 K N -1.498 118.883 120.400 -0.031 0.000 2.127 473 K HA -0.199 4.123 4.320 0.002 0.000 0.208 473 K C 1.467 177.865 176.600 -0.336 0.000 1.047 473 K CA 1.808 57.965 56.287 -0.217 0.000 0.927 473 K CB -0.483 31.826 32.500 -0.317 0.000 0.716 473 K HN 0.222 nan 8.250 nan 0.000 0.450 474 W N 0.777 122.100 121.300 0.039 0.000 3.013 474 W HA 0.196 4.857 4.660 0.002 0.000 0.280 474 W C 0.365 176.936 176.519 0.086 0.000 1.249 474 W CA -0.818 56.557 57.345 0.049 0.000 1.577 474 W CB 0.290 29.768 29.460 0.030 0.000 1.057 474 W HN 0.001 nan 8.180 nan 0.000 0.613 475 E N 1.007 121.371 120.200 0.273 0.000 2.467 475 E HA 0.037 4.388 4.350 0.002 0.000 0.264 475 E C -1.125 175.642 176.600 0.279 0.000 1.020 475 E CA 0.406 56.944 56.400 0.229 0.000 0.945 475 E CB 0.164 29.947 29.700 0.138 0.000 0.942 475 E HN -0.046 nan 8.360 nan 0.000 0.449 476 F N 5.046 125.053 119.950 0.095 0.000 2.561 476 F HA 0.432 4.960 4.527 0.003 0.000 0.313 476 F C -2.324 173.517 175.800 0.068 0.000 1.126 476 F CA -2.505 55.541 58.000 0.076 0.000 0.918 476 F CB 1.721 40.775 39.000 0.090 0.000 1.199 476 F HN 0.341 nan 8.300 nan 0.000 0.444 477 P HA 0.116 nan 4.420 nan 0.000 0.263 477 P C 0.063 177.177 177.300 -0.311 0.000 1.195 477 P CA 0.099 62.962 63.100 -0.395 0.000 0.762 477 P CB 0.984 32.421 31.700 -0.438 0.000 0.799 478 R N 2.317 122.786 120.500 -0.051 0.000 2.120 478 R HA -0.157 4.184 4.340 0.002 0.000 0.234 478 R C 1.560 177.877 176.300 0.029 0.000 1.123 478 R CA 2.154 58.298 56.100 0.073 0.000 0.975 478 R CB -0.403 29.961 30.300 0.107 0.000 0.866 478 R HN 0.610 nan 8.270 nan 0.000 0.446 479 D N 0.405 120.780 120.400 -0.041 0.000 2.178 479 D HA -0.160 4.482 4.640 0.002 0.000 0.201 479 D C 1.202 177.482 176.300 -0.034 0.000 0.980 479 D CA 0.966 54.947 54.000 -0.032 0.000 0.842 479 D CB -0.060 40.710 40.800 -0.049 0.000 0.948 479 D HN -0.044 nan 8.370 nan 0.000 0.472 480 K N -0.487 119.849 120.400 -0.107 0.000 2.486 480 K HA 0.146 4.467 4.320 0.002 0.000 0.194 480 K C 0.284 176.993 176.600 0.181 0.000 1.033 480 K CA -0.173 56.089 56.287 -0.042 0.000 1.004 480 K CB -0.056 32.291 32.500 -0.255 0.000 0.798 480 K HN 0.265 nan 8.250 nan 0.000 0.495 481 L N 0.817 122.169 121.223 0.217 0.000 2.307 481 L HA 0.261 4.603 4.340 0.002 0.000 0.282 481 L C -0.660 176.254 176.870 0.073 0.000 1.051 481 L CA 0.322 55.302 54.840 0.233 0.000 0.804 481 L CB 1.780 44.003 42.059 0.274 0.000 1.197 481 L HN -0.133 nan 8.230 nan 0.000 0.431 482 T N 5.819 120.384 114.554 0.018 0.000 3.038 482 T HA 0.423 4.774 4.350 0.002 0.000 0.344 482 T C -0.110 174.551 174.700 -0.064 0.000 1.054 482 T CA -0.491 61.598 62.100 -0.019 0.000 1.092 482 T CB 0.155 69.018 68.868 -0.008 0.000 1.031 482 T HN 0.403 nan 8.240 nan 0.000 0.482 483 L N 2.012 123.178 121.223 -0.095 0.000 2.499 483 L HA 0.526 4.868 4.340 0.002 0.000 0.281 483 L C 1.213 178.036 176.870 -0.079 0.000 1.234 483 L CA 0.088 54.855 54.840 -0.122 0.000 0.839 483 L CB 0.078 42.052 42.059 -0.143 0.000 1.104 483 L HN 0.727 nan 8.230 nan 0.000 0.500 484 G N -0.300 108.451 108.800 -0.081 0.000 3.107 484 G HA2 0.530 4.491 3.960 0.002 0.000 0.233 484 G HA3 0.530 4.491 3.960 0.002 0.000 0.233 484 G C -0.780 174.092 174.900 -0.047 0.000 1.168 484 G CA -0.112 44.951 45.100 -0.062 0.000 0.801 484 G HN 0.607 nan 8.290 nan 0.000 0.605 485 K N 0.649 121.023 120.400 -0.043 0.000 2.489 485 K HA 0.531 4.852 4.320 0.002 0.000 0.278 485 K C -2.322 174.267 176.600 -0.017 0.000 1.000 485 K CA -0.726 55.546 56.287 -0.024 0.000 1.012 485 K CB -0.759 31.729 32.500 -0.019 0.000 0.903 485 K HN 0.380 nan 8.250 nan 0.000 0.485 486 P HA 0.224 nan 4.420 nan 0.000 0.270 486 P C -0.259 177.055 177.300 0.023 0.000 1.223 486 P CA -0.406 62.699 63.100 0.008 0.000 0.785 486 P CB 0.466 32.173 31.700 0.012 0.000 0.923 494 Q N 0.108 119.924 119.800 0.027 0.000 2.327 494 Q HA 0.570 4.911 4.340 0.002 0.000 0.265 494 Q C -1.982 174.040 176.000 0.036 0.000 0.993 494 Q CA -0.629 55.192 55.803 0.030 0.000 0.885 494 Q CB 2.847 31.607 28.738 0.036 0.000 1.379 494 Q HN 0.564 nan 8.270 nan 0.000 0.408 495 V N 3.734 123.666 119.914 0.029 0.000 2.555 495 V HA 0.710 4.831 4.120 0.002 0.000 0.302 495 V C -0.355 175.752 176.094 0.020 0.000 1.038 495 V CA -0.521 61.797 62.300 0.028 0.000 0.887 495 V CB 1.842 33.686 31.823 0.035 0.000 0.991 495 V HN 0.602 nan 8.190 nan 0.000 0.434 496 V N 2.786 122.700 119.914 0.001 0.000 2.925 496 V HA 0.674 4.795 4.120 0.002 0.000 0.311 496 V C -0.357 175.711 176.094 -0.042 0.000 1.104 496 V CA -0.920 61.370 62.300 -0.018 0.000 0.954 496 V CB 1.959 33.759 31.823 -0.038 0.000 1.022 496 V HN 0.898 nan 8.190 nan 0.000 0.427 497 M N 3.097 122.663 119.600 -0.058 0.000 2.232 497 M HA 0.706 5.187 4.480 0.002 0.000 0.321 497 M C 0.008 176.222 176.300 -0.144 0.000 1.101 497 M CA 0.665 55.885 55.300 -0.132 0.000 1.181 497 M CB 1.075 33.558 32.600 -0.196 0.000 1.432 497 M HN 1.373 nan 8.290 nan 0.000 0.457 498 A N 2.386 125.101 122.820 -0.175 0.000 2.599 498 A HA 0.622 4.943 4.320 0.002 0.000 0.290 498 A C -1.734 175.769 177.584 -0.135 0.000 1.101 498 A CA -0.803 51.147 52.037 -0.144 0.000 0.674 498 A CB 1.539 20.450 19.000 -0.148 0.000 1.277 498 A HN 0.648 nan 8.150 nan 0.000 0.419 499 E N 0.767 120.914 120.200 -0.088 0.000 2.141 499 E HA 0.555 4.906 4.350 0.002 0.000 0.259 499 E C -0.672 175.924 176.600 -0.006 0.000 0.883 499 E CA -0.256 56.111 56.400 -0.055 0.000 0.744 499 E CB 1.589 31.267 29.700 -0.036 0.000 1.150 499 E HN 0.852 nan 8.360 nan 0.000 0.420 500 A N 3.355 126.165 122.820 -0.018 0.000 2.249 500 A HA 0.447 4.769 4.320 0.002 0.000 0.314 500 A C -0.041 177.626 177.584 0.137 0.000 1.290 500 A CA -0.616 51.446 52.037 0.041 0.000 0.893 500 A CB 0.625 19.464 19.000 -0.268 0.000 1.165 500 A HN 0.333 nan 8.150 nan 0.000 0.530 501 V N 2.691 122.774 119.914 0.282 0.000 2.432 501 V HA 0.480 4.601 4.120 0.002 0.000 0.271 501 V C 1.414 177.657 176.094 0.249 0.000 1.046 501 V CA 1.133 63.550 62.300 0.195 0.000 0.945 501 V CB 0.623 32.516 31.823 0.117 0.000 0.992 501 V HN 1.766 nan 8.190 nan 0.000 0.471 502 G N 4.787 113.679 108.800 0.153 0.000 2.249 502 G HA2 -0.296 3.666 3.960 0.002 0.000 0.273 502 G HA3 -0.296 3.666 3.960 0.002 0.000 0.273 502 G C 0.687 175.725 174.900 0.229 0.000 1.036 502 G CA 0.621 45.805 45.100 0.141 0.000 0.824 502 G HN 0.849 nan 8.290 nan 0.000 0.504 503 I N 0.134 120.830 120.570 0.210 0.000 2.493 503 I HA 0.092 4.264 4.170 0.002 0.000 0.254 503 I C 1.069 177.222 176.117 0.060 0.000 1.160 503 I CA 1.008 62.372 61.300 0.106 0.000 1.445 503 I CB 0.136 37.989 38.000 -0.245 0.000 1.086 503 I HN 0.206 nan 8.210 nan 0.000 0.433 504 D N 0.820 121.249 120.400 0.048 0.000 2.411 504 D HA 0.069 4.710 4.640 0.002 0.000 0.225 504 D C 0.809 177.131 176.300 0.035 0.000 1.156 504 D CA -0.066 53.950 54.000 0.026 0.000 0.874 504 D CB 0.677 41.486 40.800 0.015 0.000 1.034 504 D HN 0.143 nan 8.370 nan 0.000 0.502 505 K N 1.986 122.402 120.400 0.028 0.000 2.589 505 K HA -0.074 4.247 4.320 0.002 0.000 0.195 505 K C 0.411 177.016 176.600 0.009 0.000 1.040 505 K CA 0.635 56.935 56.287 0.021 0.000 0.950 505 K CB 0.402 32.905 32.500 0.004 0.000 0.781 505 K HN 0.413 nan 8.250 nan 0.000 0.486 506 D N -0.088 120.316 120.400 0.007 0.000 2.379 506 D HA 0.020 4.661 4.640 0.002 0.000 0.208 506 D C -0.127 176.177 176.300 0.007 0.000 1.065 506 D CA 0.549 54.550 54.000 0.002 0.000 0.848 506 D CB 0.609 41.407 40.800 -0.003 0.000 0.949 506 D HN -0.085 nan 8.370 nan 0.000 0.509 507 K N 0.341 120.749 120.400 0.014 0.000 3.084 507 K HA 0.249 4.570 4.320 0.002 0.000 0.172 507 K C -2.071 174.545 176.600 0.026 0.000 1.078 507 K CA -1.537 54.760 56.287 0.016 0.000 0.875 507 K CB 1.800 34.309 32.500 0.016 0.000 1.064 507 K HN -0.211 nan 8.250 nan 0.000 0.597 508 P HA -0.285 nan 4.420 nan 0.000 0.218 508 P C 0.556 177.873 177.300 0.028 0.000 1.147 508 P CA 1.607 64.723 63.100 0.027 0.000 0.827 508 P CB 0.339 32.046 31.700 0.013 0.000 0.778 509 K N -2.304 118.109 120.400 0.022 0.000 2.478 509 K HA 0.486 4.807 4.320 0.002 0.000 0.205 509 K C 0.573 177.187 176.600 0.022 0.000 1.033 509 K CA 0.533 56.831 56.287 0.020 0.000 1.091 509 K CB -0.703 31.803 32.500 0.010 0.000 0.844 509 K HN 0.291 nan 8.250 nan 0.000 0.507 510 E N 0.187 120.403 120.200 0.028 0.000 2.175 510 E HA 0.717 5.068 4.350 0.002 0.000 0.278 510 E C -0.197 176.423 176.600 0.034 0.000 0.969 510 E CA -0.450 55.965 56.400 0.024 0.000 0.796 510 E CB 1.353 31.064 29.700 0.019 0.000 1.104 510 E HN 0.897 nan 8.360 nan 0.000 0.395 511 A N 2.121 124.956 122.820 0.025 0.000 2.252 511 A HA 0.582 4.904 4.320 0.002 0.000 0.309 511 A C -0.122 177.467 177.584 0.008 0.000 1.285 511 A CA -0.397 51.657 52.037 0.027 0.000 0.900 511 A CB 0.255 19.267 19.000 0.020 0.000 1.157 511 A HN 0.684 nan 8.150 nan 0.000 0.536 512 V N 2.926 122.842 119.914 0.003 0.000 2.439 512 V HA 0.273 4.394 4.120 0.002 0.000 0.282 512 V C 0.720 176.786 176.094 -0.046 0.000 1.039 512 V CA -0.367 61.924 62.300 -0.016 0.000 0.913 512 V CB 1.491 33.304 31.823 -0.017 0.000 0.983 512 V HN 0.884 nan 8.190 nan 0.000 0.460 513 T N 5.401 119.921 114.554 -0.057 0.000 2.834 513 T HA 0.441 4.792 4.350 0.002 0.000 0.298 513 T C -0.002 174.639 174.700 -0.098 0.000 0.966 513 T CA -0.020 62.001 62.100 -0.131 0.000 1.141 513 T CB 0.688 69.434 68.868 -0.202 0.000 0.905 513 T HN 0.776 nan 8.240 nan 0.000 0.535 514 V N 0.302 120.141 119.914 -0.126 0.000 3.167 514 V HA 1.028 5.149 4.120 0.002 0.000 0.310 514 V C -0.655 175.412 176.094 -0.045 0.000 1.207 514 V CA -1.602 60.671 62.300 -0.045 0.000 1.059 514 V CB 1.716 33.487 31.823 -0.087 0.000 1.079 514 V HN 0.924 nan 8.190 nan 0.000 0.446 515 A N 0.795 123.639 122.820 0.040 0.000 2.337 515 A HA 0.896 5.217 4.320 0.002 0.000 0.329 515 A C -0.759 176.819 177.584 -0.010 0.000 1.146 515 A CA -0.689 51.377 52.037 0.048 0.000 0.800 515 A CB 1.575 20.660 19.000 0.142 0.000 1.220 515 A HN 1.458 nan 8.150 nan 0.000 0.472 516 V N 2.331 122.223 119.914 -0.036 0.000 2.487 516 V HA 0.431 4.552 4.120 0.002 0.000 0.298 516 V C -0.023 176.071 176.094 -0.001 0.000 1.028 516 V CA -0.690 61.578 62.300 -0.053 0.000 0.860 516 V CB 1.603 33.319 31.823 -0.179 0.000 0.991 516 V HN 0.931 nan 8.190 nan 0.000 0.427 517 K N 6.413 126.839 120.400 0.044 0.000 2.185 517 K HA 0.838 5.160 4.320 0.002 0.000 0.269 517 K C -0.558 176.119 176.600 0.128 0.000 0.987 517 K CA -0.536 55.790 56.287 0.065 0.000 0.865 517 K CB 1.184 33.711 32.500 0.045 0.000 1.090 517 K HN 0.859 nan 8.250 nan 0.000 0.450 518 M N 2.365 122.043 119.600 0.130 0.000 2.716 518 M HA 0.424 4.906 4.480 0.002 0.000 0.278 518 M C -1.319 175.031 176.300 0.083 0.000 1.281 518 M CA -1.176 54.224 55.300 0.165 0.000 0.814 518 M CB 1.093 33.883 32.600 0.316 0.000 1.719 518 M HN 0.316 nan 8.290 nan 0.000 0.457 519 L N 1.303 122.558 121.223 0.055 0.000 2.456 519 L HA 0.469 4.811 4.340 0.002 0.000 0.257 519 L C 0.125 177.015 176.870 0.034 0.000 1.162 519 L CA -0.598 54.258 54.840 0.027 0.000 0.808 519 L CB 0.681 42.741 42.059 0.002 0.000 1.136 519 L HN 0.678 nan 8.230 nan 0.000 0.466 520 K N 0.005 120.417 120.400 0.021 0.000 2.132 520 K HA 0.124 4.445 4.320 0.002 0.000 0.241 520 K C 0.227 176.836 176.600 0.015 0.000 1.000 520 K CA -0.781 55.519 56.287 0.021 0.000 0.911 520 K CB 0.954 33.463 32.500 0.015 0.000 1.093 520 K HN 0.406 nan 8.250 nan 0.000 0.460 521 D N 1.334 121.743 120.400 0.016 0.000 2.218 521 D HA -0.151 4.491 4.640 0.002 0.000 0.204 521 D C 0.506 176.809 176.300 0.005 0.000 0.976 521 D CA 1.297 55.304 54.000 0.011 0.000 0.853 521 D CB 0.073 40.880 40.800 0.012 0.000 0.939 521 D HN 0.557 nan 8.370 nan 0.000 0.481 522 D N -0.605 119.798 120.400 0.004 0.000 2.460 522 D HA 0.209 4.850 4.640 0.002 0.000 0.229 522 D C 0.223 176.522 176.300 -0.002 0.000 1.170 522 D CA -0.347 53.654 54.000 0.001 0.000 0.827 522 D CB -0.620 40.181 40.800 0.001 0.000 0.973 522 D HN 0.109 nan 8.370 nan 0.000 0.496 523 A N 0.695 123.514 122.820 -0.002 0.000 2.492 523 A HA 0.462 4.783 4.320 0.002 0.000 0.236 523 A C 0.872 178.451 177.584 -0.009 0.000 1.078 523 A CA 0.225 52.258 52.037 -0.005 0.000 0.773 523 A CB 0.057 19.053 19.000 -0.006 0.000 1.023 523 A HN 0.416 nan 8.150 nan 0.000 0.504 524 T N -1.920 112.627 114.554 -0.012 0.000 2.940 524 T HA 0.441 4.793 4.350 0.002 0.000 0.288 524 T C 0.866 175.556 174.700 -0.017 0.000 1.045 524 T CA 0.129 62.221 62.100 -0.014 0.000 1.018 524 T CB 1.380 70.239 68.868 -0.015 0.000 1.151 524 T HN 0.740 nan 8.240 nan 0.000 0.529 525 E N 0.376 120.565 120.200 -0.017 0.000 2.070 525 E HA -0.252 4.100 4.350 0.002 0.000 0.197 525 E C 1.827 178.414 176.600 -0.022 0.000 1.004 525 E CA 1.458 57.846 56.400 -0.020 0.000 0.805 525 E CB -0.109 29.579 29.700 -0.019 0.000 0.744 525 E HN 0.614 nan 8.360 nan 0.000 0.451 526 K N 0.936 121.323 120.400 -0.023 0.000 2.147 526 K HA -0.161 4.160 4.320 0.002 0.000 0.205 526 K C 1.540 178.124 176.600 -0.028 0.000 1.049 526 K CA 1.838 58.109 56.287 -0.027 0.000 0.936 526 K CB -0.141 32.343 32.500 -0.028 0.000 0.722 526 K HN 0.195 nan 8.250 nan 0.000 0.446 527 D N 0.048 120.434 120.400 -0.024 0.000 2.117 527 D HA -0.163 4.478 4.640 0.002 0.000 0.197 527 D C 1.733 178.019 176.300 -0.023 0.000 0.987 527 D CA 0.892 54.879 54.000 -0.022 0.000 0.829 527 D CB -0.166 40.625 40.800 -0.016 0.000 0.961 527 D HN 0.147 nan 8.370 nan 0.000 0.460 528 L N 1.222 122.431 121.223 -0.024 0.000 1.988 528 L HA -0.157 4.184 4.340 0.002 0.000 0.207 528 L C 2.426 179.278 176.870 -0.030 0.000 1.071 528 L CA 2.103 56.927 54.840 -0.026 0.000 0.744 528 L CB -1.203 40.840 42.059 -0.028 0.000 0.893 528 L HN 0.068 nan 8.230 nan 0.000 0.433 529 S N -1.261 114.421 115.700 -0.031 0.000 2.387 529 S HA -0.254 4.218 4.470 0.002 0.000 0.230 529 S C 1.779 176.357 174.600 -0.038 0.000 1.035 529 S CA 1.607 59.787 58.200 -0.034 0.000 1.014 529 S CB -0.868 62.312 63.200 -0.034 0.000 0.836 529 S HN 0.555 nan 8.310 nan 0.000 0.466 530 D N 1.127 121.505 120.400 -0.037 0.000 2.097 530 D HA 0.024 4.666 4.640 0.002 0.000 0.197 530 D C 1.875 178.153 176.300 -0.037 0.000 0.984 530 D CA 0.969 54.945 54.000 -0.041 0.000 0.826 530 D CB -0.536 40.240 40.800 -0.040 0.000 0.973 530 D HN 0.384 nan 8.370 nan 0.000 0.460 531 L N 0.385 121.590 121.223 -0.030 0.000 2.017 531 L HA -0.122 4.219 4.340 0.002 0.000 0.208 531 L C 2.195 179.044 176.870 -0.035 0.000 1.073 531 L CA 1.322 56.147 54.840 -0.025 0.000 0.745 531 L CB -0.581 41.469 42.059 -0.015 0.000 0.894 531 L HN -0.101 nan 8.230 nan 0.000 0.432 532 V N -0.698 119.193 119.914 -0.038 0.000 2.324 532 V HA -0.317 3.804 4.120 0.002 0.000 0.250 532 V C 2.587 178.647 176.094 -0.057 0.000 1.060 532 V CA 2.031 64.303 62.300 -0.046 0.000 1.042 532 V CB -0.780 31.018 31.823 -0.040 0.000 0.650 532 V HN 0.537 nan 8.190 nan 0.000 0.450 533 S N -1.070 114.599 115.700 -0.052 0.000 2.402 533 S HA -0.215 4.256 4.470 0.002 0.000 0.229 533 S C 1.951 176.515 174.600 -0.059 0.000 1.021 533 S CA 1.515 59.681 58.200 -0.057 0.000 0.974 533 S CB -0.216 62.951 63.200 -0.055 0.000 0.800 533 S HN 0.739 nan 8.310 nan 0.000 0.484 534 E N 1.168 121.339 120.200 -0.049 0.000 2.031 534 E HA -0.163 4.188 4.350 0.002 0.000 0.193 534 E C 2.104 178.656 176.600 -0.080 0.000 0.994 534 E CA 1.026 57.408 56.400 -0.031 0.000 0.800 534 E CB -0.193 29.501 29.700 -0.010 0.000 0.752 534 E HN 0.434 nan 8.360 nan 0.000 0.447 535 M N 0.635 120.173 119.600 -0.103 0.000 2.082 535 M HA -0.225 4.257 4.480 0.002 0.000 0.258 535 M C 1.940 178.099 176.300 -0.235 0.000 1.071 535 M CA 1.750 56.946 55.300 -0.173 0.000 1.103 535 M CB -0.152 32.361 32.600 -0.145 0.000 1.307 535 M HN 0.041 nan 8.290 nan 0.000 0.409 536 E N 0.248 120.344 120.200 -0.174 0.000 2.097 536 E HA -0.237 4.115 4.350 0.002 0.000 0.196 536 E C 1.987 178.485 176.600 -0.171 0.000 1.000 536 E CA 1.411 57.712 56.400 -0.166 0.000 0.804 536 E CB -0.533 29.106 29.700 -0.101 0.000 0.740 536 E HN 0.537 nan 8.360 nan 0.000 0.454 537 M N -0.117 119.396 119.600 -0.144 0.000 2.073 537 M HA -0.140 4.342 4.480 0.002 0.000 0.258 537 M C 2.406 178.558 176.300 -0.248 0.000 1.070 537 M CA 1.492 56.708 55.300 -0.140 0.000 1.103 537 M CB -0.884 31.676 32.600 -0.067 0.000 1.321 537 M HN 0.148 nan 8.290 nan 0.000 0.405 538 M N -0.683 118.710 119.600 -0.345 0.000 2.108 538 M HA -0.246 4.235 4.480 0.002 0.000 0.261 538 M C 2.072 178.150 176.300 -0.370 0.000 1.066 538 M CA 1.609 56.641 55.300 -0.446 0.000 1.107 538 M CB -0.480 31.856 32.600 -0.440 0.000 1.356 538 M HN 0.182 nan 8.290 nan 0.000 0.406 539 K N -0.157 119.990 120.400 -0.421 0.000 2.032 539 K HA -0.134 4.187 4.320 0.002 0.000 0.209 539 K C 1.992 178.531 176.600 -0.102 0.000 1.048 539 K CA 1.281 57.328 56.287 -0.400 0.000 0.927 539 K CB -0.113 32.134 32.500 -0.422 0.000 0.712 539 K HN 0.280 nan 8.250 nan 0.000 0.441 540 M N 0.299 119.841 119.600 -0.097 0.000 2.319 540 M HA -0.043 4.439 4.480 0.002 0.000 0.265 540 M C 2.089 178.378 176.300 -0.019 0.000 1.068 540 M CA 1.181 56.464 55.300 -0.029 0.000 1.118 540 M CB -0.390 32.189 32.600 -0.036 0.000 1.395 540 M HN 0.173 nan 8.290 nan 0.000 0.435 541 I N -0.203 120.328 120.570 -0.065 0.000 2.252 541 I HA -0.119 4.052 4.170 0.002 0.000 0.245 541 I C 1.309 177.495 176.117 0.116 0.000 1.102 541 I CA 0.929 62.212 61.300 -0.028 0.000 1.385 541 I CB -0.419 37.507 38.000 -0.124 0.000 1.064 541 I HN 0.440 nan 8.210 nan 0.000 0.414 542 G N 0.840 109.709 108.800 0.116 0.000 2.685 542 G HA2 -0.174 3.787 3.960 0.002 0.000 0.387 542 G HA3 -0.174 3.787 3.960 0.002 0.000 0.387 542 G C -0.591 174.409 174.900 0.166 0.000 1.324 542 G CA -0.779 44.439 45.100 0.197 0.000 0.878 542 G HN 0.167 nan 8.290 nan 0.000 0.527 543 K N 0.350 120.807 120.400 0.096 0.000 2.110 543 K HA 0.624 4.945 4.320 0.002 0.000 0.263 543 K C -0.294 176.189 176.600 -0.194 0.000 0.975 543 K CA -0.781 55.499 56.287 -0.012 0.000 0.895 543 K CB 1.542 34.036 32.500 -0.010 0.000 1.060 543 K HN 0.759 nan 8.250 nan 0.000 0.448 544 H N 2.075 120.959 119.070 -0.310 0.000 3.129 544 H HA 0.052 4.610 4.556 0.003 0.000 0.342 544 H C -0.053 175.142 175.328 -0.221 0.000 1.092 544 H CA -0.383 55.401 56.048 -0.439 0.000 1.310 544 H CB 1.494 30.781 29.762 -0.791 0.000 1.932 544 H HN 0.578 nan 8.280 nan 0.000 0.507 545 K N 2.722 122.752 120.400 -0.615 0.000 2.144 545 K HA -0.194 4.127 4.320 0.002 0.000 0.209 545 K C 0.175 176.740 176.600 -0.059 0.000 1.047 545 K CA 1.973 58.074 56.287 -0.310 0.000 0.927 545 K CB 0.098 32.385 32.500 -0.355 0.000 0.716 545 K HN 0.517 nan 8.250 nan 0.000 0.454 546 N N -0.176 118.667 118.700 0.238 0.000 2.320 546 N HA 0.208 4.949 4.740 0.002 0.000 0.237 546 N C -0.883 174.728 175.510 0.167 0.000 1.129 546 N CA -0.029 53.142 53.050 0.201 0.000 0.854 546 N CB 0.613 39.206 38.487 0.177 0.000 1.083 546 N HN 0.038 nan 8.380 nan 0.000 0.504 547 I N 0.797 121.471 120.570 0.174 0.000 2.499 547 I HA 0.294 4.465 4.170 0.002 0.000 0.288 547 I C -0.301 175.874 176.117 0.097 0.000 1.048 547 I CA -0.963 60.432 61.300 0.158 0.000 1.062 547 I CB 2.351 40.449 38.000 0.163 0.000 1.238 547 I HN 0.025 nan 8.210 nan 0.000 0.426 548 I N 7.131 127.770 120.570 0.115 0.000 2.775 548 I HA -0.043 4.129 4.170 0.002 0.000 0.290 548 I C -0.173 175.955 176.117 0.019 0.000 1.203 548 I CA 0.255 61.592 61.300 0.062 0.000 1.433 548 I CB 0.312 38.362 38.000 0.082 0.000 1.354 548 I HN 0.698 nan 8.210 nan 0.000 0.579 549 N N 7.534 126.236 118.700 0.004 0.000 2.370 549 N HA 0.200 4.941 4.740 0.002 0.000 0.303 549 N C -1.007 174.497 175.510 -0.009 0.000 1.103 549 N CA -0.820 52.223 53.050 -0.011 0.000 0.848 549 N CB 1.969 40.467 38.487 0.018 0.000 1.235 549 N HN 0.544 nan 8.380 nan 0.000 0.496 550 L N 1.674 122.869 121.223 -0.047 0.000 2.462 550 L HA 0.182 4.523 4.340 0.002 0.000 0.272 550 L C 0.611 177.562 176.870 0.135 0.000 1.166 550 L CA 0.148 54.944 54.840 -0.072 0.000 0.880 550 L CB 0.082 41.927 42.059 -0.356 0.000 1.142 550 L HN 0.684 nan 8.230 nan 0.000 0.473 551 L N 4.724 126.012 121.223 0.109 0.000 2.470 551 L HA 0.490 4.831 4.340 0.002 0.000 0.219 551 L C 1.000 178.007 176.870 0.228 0.000 1.071 551 L CA 0.447 55.372 54.840 0.142 0.000 0.850 551 L CB -0.238 41.813 42.059 -0.014 0.000 1.040 551 L HN 0.882 nan 8.230 nan 0.000 0.475 552 G N -0.406 108.532 108.800 0.231 0.000 2.324 552 G HA2 0.527 4.489 3.960 0.002 0.000 0.293 552 G HA3 0.527 4.489 3.960 0.002 0.000 0.293 552 G C -2.165 172.843 174.900 0.181 0.000 1.297 552 G CA 0.004 45.300 45.100 0.327 0.000 0.853 552 G HN 0.152 nan 8.290 nan 0.000 0.535 553 A N -1.766 121.198 122.820 0.240 0.000 2.604 553 A HA 0.655 4.976 4.320 0.002 0.000 0.295 553 A C -0.947 176.780 177.584 0.238 0.000 1.067 553 A CA -0.110 52.041 52.037 0.190 0.000 0.683 553 A CB 1.079 20.142 19.000 0.106 0.000 1.281 553 A HN 1.811 nan 8.150 nan 0.000 0.407 554 C N 2.126 121.568 119.300 0.236 0.000 2.225 554 C HA 0.588 5.049 4.460 0.002 0.000 0.323 554 C C 1.592 176.628 174.990 0.076 0.000 1.164 554 C CA 0.339 59.478 59.018 0.200 0.000 1.565 554 C CB -0.571 27.351 27.740 0.303 0.000 2.124 554 C HN 0.957 nan 8.230 nan 0.000 0.461 555 T N -1.321 113.269 114.554 0.060 0.000 3.003 555 T HA 0.135 4.486 4.350 0.002 0.000 0.261 555 T C 0.333 175.033 174.700 -0.000 0.000 1.003 555 T CA 0.157 62.267 62.100 0.016 0.000 0.917 555 T CB 0.228 69.117 68.868 0.034 0.000 1.084 555 T HN 0.573 nan 8.240 nan 0.000 0.522 556 Q N 1.738 121.544 119.800 0.010 0.000 2.257 556 Q HA 0.320 4.661 4.340 0.002 0.000 0.262 556 Q C -0.656 175.336 176.000 -0.014 0.000 0.997 556 Q CA -0.452 55.351 55.803 -0.000 0.000 0.873 556 Q CB 0.975 29.720 28.738 0.012 0.000 1.312 556 Q HN 0.338 nan 8.270 nan 0.000 0.450 557 D N 1.267 121.656 120.400 -0.018 0.000 2.971 557 D HA -0.145 4.496 4.640 0.002 0.000 0.212 557 D C 0.347 176.625 176.300 -0.037 0.000 1.243 557 D CA 1.781 55.768 54.000 -0.023 0.000 0.781 557 D CB -0.844 39.949 40.800 -0.012 0.000 0.894 557 D HN 0.843 nan 8.370 nan 0.000 0.392 558 G N 0.414 109.176 108.800 -0.062 0.000 2.369 558 G HA2 0.209 4.171 3.960 0.002 0.000 0.307 558 G HA3 0.209 4.171 3.960 0.002 0.000 0.307 558 G C -2.766 172.025 174.900 -0.181 0.000 1.327 558 G CA -0.691 44.350 45.100 -0.100 0.000 0.963 558 G HN 0.173 nan 8.290 nan 0.000 0.590 559 P HA 0.342 nan 4.420 nan 0.000 0.270 559 P C -0.422 176.573 177.300 -0.508 0.000 1.221 559 P CA -0.231 62.630 63.100 -0.399 0.000 0.788 559 P CB 0.736 32.121 31.700 -0.524 0.000 0.904 560 L N 2.259 123.270 121.223 -0.354 0.000 2.260 560 L HA 0.319 4.660 4.340 0.002 0.000 0.289 560 L C -1.145 175.631 176.870 -0.157 0.000 1.057 560 L CA -0.464 54.248 54.840 -0.214 0.000 0.811 560 L CB -0.485 41.520 42.059 -0.090 0.000 1.184 560 L HN 0.133 nan 8.230 nan 0.000 0.429 561 Y N 4.593 124.908 120.300 0.025 0.000 2.328 561 Y HA 0.485 5.036 4.550 0.002 0.000 0.333 561 Y C -0.183 175.724 175.900 0.013 0.000 0.958 561 Y CA -1.120 56.995 58.100 0.024 0.000 1.167 561 Y CB 1.739 40.226 38.460 0.046 0.000 1.151 561 Y HN 0.260 nan 8.280 nan 0.000 0.470 562 V N 6.238 126.248 119.914 0.160 0.000 2.333 562 V HA 0.338 4.460 4.120 0.002 0.000 0.274 562 V C 0.090 176.204 176.094 0.034 0.000 1.028 562 V CA -0.665 61.669 62.300 0.057 0.000 0.851 562 V CB 0.395 32.224 31.823 0.011 0.000 1.000 562 V HN 0.538 nan 8.190 nan 0.000 0.456 563 I N 6.591 127.166 120.570 0.009 0.000 2.331 563 I HA 0.582 4.753 4.170 0.002 0.000 0.292 563 I C -0.022 176.075 176.117 -0.034 0.000 0.998 563 I CA -0.509 60.769 61.300 -0.037 0.000 1.267 563 I CB 1.452 39.386 38.000 -0.110 0.000 1.386 563 I HN 0.504 nan 8.210 nan 0.000 0.476 564 V N 2.794 122.696 119.914 -0.020 0.000 3.040 564 V HA 0.880 5.001 4.120 0.002 0.000 0.312 564 V C 0.302 176.409 176.094 0.020 0.000 1.115 564 V CA -1.054 61.245 62.300 -0.003 0.000 0.998 564 V CB 1.511 33.337 31.823 0.006 0.000 1.042 564 V HN 0.834 nan 8.190 nan 0.000 0.433 565 A N 1.850 124.685 122.820 0.026 0.000 2.583 565 A HA 0.347 4.668 4.320 0.002 0.000 0.231 565 A C -0.524 177.116 177.584 0.093 0.000 1.065 565 A CA 0.463 52.529 52.037 0.047 0.000 0.760 565 A CB -0.326 18.689 19.000 0.025 0.000 1.001 565 A HN 1.745 nan 8.150 nan 0.000 0.509 566 Y N 1.461 121.747 120.300 -0.022 0.000 2.335 566 Y HA 0.508 5.060 4.550 0.003 0.000 0.339 566 Y C 0.223 176.117 175.900 -0.010 0.000 0.987 566 Y CA -0.682 57.407 58.100 -0.017 0.000 1.140 566 Y CB 0.783 39.230 38.460 -0.022 0.000 1.173 566 Y HN 0.794 nan 8.280 nan 0.000 0.486 567 A N 4.662 127.168 122.820 -0.524 0.000 2.415 567 A HA 0.318 4.639 4.320 0.002 0.000 0.309 567 A C 1.117 178.194 177.584 -0.845 0.000 1.356 567 A CA 0.123 51.862 52.037 -0.498 0.000 0.998 567 A CB -0.513 18.332 19.000 -0.258 0.000 1.145 567 A HN 1.033 nan 8.150 nan 0.000 0.545 568 S N 2.561 117.788 115.700 -0.789 0.000 2.440 568 S HA -0.174 4.297 4.470 0.002 0.000 0.238 568 S C 1.111 175.583 174.600 -0.213 0.000 1.010 568 S CA 1.567 59.437 58.200 -0.549 0.000 0.972 568 S CB -0.239 62.890 63.200 -0.119 0.000 0.774 568 S HN 0.718 nan 8.310 nan 0.000 0.501 569 K N 1.562 121.876 120.400 -0.144 0.000 2.397 569 K HA 0.392 4.714 4.320 0.002 0.000 0.202 569 K C 1.091 177.714 176.600 0.038 0.000 1.022 569 K CA 0.223 56.517 56.287 0.011 0.000 1.141 569 K CB 0.216 32.802 32.500 0.144 0.000 0.857 569 K HN 0.495 nan 8.250 nan 0.000 0.514 570 G N 2.743 111.514 108.800 -0.050 0.000 2.693 570 G HA2 -0.301 3.660 3.960 0.002 0.000 0.226 570 G HA3 -0.301 3.660 3.960 0.002 0.000 0.226 570 G C -0.663 174.227 174.900 -0.015 0.000 1.354 570 G CA -0.395 44.696 45.100 -0.014 0.000 0.873 570 G HN 0.549 nan 8.290 nan 0.000 0.562 571 N N -0.196 118.507 118.700 0.004 0.000 2.529 571 N HA 0.431 5.173 4.740 0.002 0.000 0.278 571 N C 1.347 176.867 175.510 0.016 0.000 1.146 571 N CA -0.008 53.036 53.050 -0.011 0.000 0.980 571 N CB 1.361 39.841 38.487 -0.011 0.000 1.124 571 N HN 1.059 nan 8.380 nan 0.000 0.458 572 L N 1.546 122.748 121.223 -0.036 0.000 2.064 572 L HA -0.248 4.094 4.340 0.002 0.000 0.216 572 L C 2.373 179.281 176.870 0.063 0.000 1.077 572 L CA 1.866 56.685 54.840 -0.034 0.000 0.766 572 L CB -0.726 41.279 42.059 -0.090 0.000 0.890 572 L HN 0.859 nan 8.230 nan 0.000 0.435 573 R N -0.601 119.927 120.500 0.047 0.000 2.080 573 R HA -0.203 4.138 4.340 0.002 0.000 0.236 573 R C 2.237 178.584 176.300 0.079 0.000 1.137 573 R CA 2.124 58.264 56.100 0.068 0.000 0.943 573 R CB -0.384 29.954 30.300 0.063 0.000 0.846 573 R HN 0.593 nan 8.270 nan 0.000 0.431 574 E N 0.214 120.458 120.200 0.074 0.000 2.072 574 E HA -0.247 4.105 4.350 0.002 0.000 0.191 574 E C 1.624 178.272 176.600 0.080 0.000 0.985 574 E CA 1.411 57.849 56.400 0.064 0.000 0.801 574 E CB -1.163 28.569 29.700 0.052 0.000 0.750 574 E HN 0.664 nan 8.360 nan 0.000 0.452 575 Y N 0.766 121.051 120.300 -0.025 0.000 2.081 575 Y HA -0.214 4.338 4.550 0.003 0.000 0.280 575 Y C 2.347 178.227 175.900 -0.035 0.000 1.163 575 Y CA 2.303 60.383 58.100 -0.033 0.000 1.135 575 Y CB -0.211 38.223 38.460 -0.044 0.000 0.970 575 Y HN 0.203 nan 8.280 nan 0.000 0.498 576 L N -0.241 121.110 121.223 0.214 0.000 2.005 576 L HA -0.223 4.118 4.340 0.002 0.000 0.207 576 L C 2.623 179.491 176.870 -0.004 0.000 1.072 576 L CA 1.583 56.477 54.840 0.090 0.000 0.744 576 L CB -0.575 41.529 42.059 0.074 0.000 0.895 576 L HN 0.179 nan 8.230 nan 0.000 0.433 577 R N -0.043 120.465 120.500 0.012 0.000 2.127 577 R HA -0.171 4.170 4.340 0.002 0.000 0.238 577 R C 2.344 178.625 176.300 -0.032 0.000 1.134 577 R CA 1.196 57.294 56.100 -0.002 0.000 0.975 577 R CB -0.533 29.778 30.300 0.019 0.000 0.865 577 R HN 0.387 nan 8.270 nan 0.000 0.447 578 A N 2.356 125.140 122.820 -0.059 0.000 1.841 578 A HA -0.170 4.152 4.320 0.002 0.000 0.216 578 A C 1.551 179.066 177.584 -0.115 0.000 1.199 578 A CA 1.343 53.323 52.037 -0.095 0.000 0.621 578 A CB -0.369 18.544 19.000 -0.145 0.000 0.835 578 A HN 0.225 nan 8.150 nan 0.000 0.445 579 R N 0.663 121.059 120.500 -0.173 0.000 3.385 579 R HA 0.148 4.490 4.340 0.002 0.000 0.236 579 R C -0.485 175.764 176.300 -0.085 0.000 1.663 579 R CA -0.031 55.981 56.100 -0.146 0.000 1.444 579 R CB -0.918 29.257 30.300 -0.207 0.000 1.218 579 R HN 0.418 nan 8.270 nan 0.000 0.575 580 R N 1.879 122.342 120.500 -0.062 0.000 2.340 580 R HA 0.255 4.597 4.340 0.002 0.000 0.300 580 R C -1.605 174.676 176.300 -0.032 0.000 1.069 580 R CA -1.441 54.636 56.100 -0.039 0.000 0.984 580 R CB 0.308 30.591 30.300 -0.029 0.000 1.003 580 R HN 0.104 nan 8.270 nan 0.000 0.459 596 E N 0.471 120.617 120.200 -0.089 0.000 2.073 596 E HA 0.559 4.910 4.350 0.002 0.000 0.269 596 E C 0.419 176.977 176.600 -0.069 0.000 0.917 596 E CA -0.063 56.299 56.400 -0.063 0.000 0.757 596 E CB -0.008 29.664 29.700 -0.047 0.000 1.111 596 E HN 0.815 nan 8.360 nan 0.000 0.410 597 Q N 4.060 123.829 119.800 -0.052 0.000 2.445 597 Q HA -0.038 4.303 4.340 0.002 0.000 0.356 597 Q C 0.160 176.141 176.000 -0.031 0.000 1.335 597 Q CA 0.826 56.605 55.803 -0.041 0.000 1.049 597 Q CB -0.200 28.526 28.738 -0.019 0.000 1.273 597 Q HN 0.707 nan 8.270 nan 0.000 0.450 598 M N 1.971 121.559 119.600 -0.020 0.000 2.336 598 M HA 0.411 4.892 4.480 0.002 0.000 0.342 598 M C 0.385 176.699 176.300 0.023 0.000 1.128 598 M CA -0.388 54.912 55.300 -0.000 0.000 1.016 598 M CB 1.460 34.055 32.600 -0.008 0.000 1.665 598 M HN 1.032 nan 8.290 nan 0.000 0.445 599 T N -1.293 113.283 114.554 0.036 0.000 2.934 599 T HA 0.340 4.692 4.350 0.002 0.000 0.283 599 T C 0.944 175.711 174.700 0.111 0.000 1.005 599 T CA -0.674 61.475 62.100 0.081 0.000 1.041 599 T CB 1.141 70.055 68.868 0.078 0.000 1.042 599 T HN 0.518 nan 8.240 nan 0.000 0.505 600 F N 1.759 121.731 119.950 0.036 0.000 2.063 600 F HA -0.124 4.404 4.527 0.001 0.000 0.298 600 F C 2.474 178.319 175.800 0.074 0.000 1.109 600 F CA 2.211 60.257 58.000 0.077 0.000 1.212 600 F CB -0.264 38.784 39.000 0.080 0.000 0.973 600 F HN 0.743 nan 8.300 nan 0.000 0.480 601 K N 0.091 120.495 120.400 0.005 0.000 2.152 601 K HA -0.218 4.103 4.320 0.002 0.000 0.206 601 K C 1.687 178.211 176.600 -0.128 0.000 1.048 601 K CA 1.909 58.133 56.287 -0.104 0.000 0.933 601 K CB -0.429 32.093 32.500 0.036 0.000 0.721 601 K HN 0.343 nan 8.250 nan 0.000 0.447 602 D N 1.032 121.385 120.400 -0.078 0.000 2.097 602 D HA -0.160 4.481 4.640 0.002 0.000 0.195 602 D C 2.089 178.301 176.300 -0.147 0.000 0.989 602 D CA 1.066 55.025 54.000 -0.068 0.000 0.827 602 D CB -0.272 40.517 40.800 -0.019 0.000 0.966 602 D HN 0.235 nan 8.370 nan 0.000 0.456 603 L N 0.604 121.683 121.223 -0.241 0.000 2.042 603 L HA -0.165 4.176 4.340 0.002 0.000 0.210 603 L C 2.628 179.245 176.870 -0.422 0.000 1.076 603 L CA 0.716 55.289 54.840 -0.445 0.000 0.749 603 L CB -0.495 41.170 42.059 -0.655 0.000 0.893 603 L HN -0.065 nan 8.230 nan 0.000 0.432 604 V N -1.155 118.549 119.914 -0.350 0.000 2.427 604 V HA -0.278 3.844 4.120 0.002 0.000 0.248 604 V C 2.677 178.745 176.094 -0.042 0.000 1.051 604 V CA 1.955 64.150 62.300 -0.175 0.000 1.048 604 V CB -0.283 31.351 31.823 -0.315 0.000 0.666 604 V HN 0.464 nan 8.190 nan 0.000 0.456 605 S N -1.030 114.637 115.700 -0.056 0.000 2.345 605 S HA -0.263 4.208 4.470 0.002 0.000 0.220 605 S C 2.184 176.817 174.600 0.054 0.000 1.031 605 S CA 1.859 60.087 58.200 0.048 0.000 0.996 605 S CB -0.726 62.485 63.200 0.018 0.000 0.882 605 S HN 0.691 nan 8.310 nan 0.000 0.445 606 C N 1.379 120.653 119.300 -0.044 0.000 2.385 606 C HA -0.135 4.327 4.460 0.002 0.000 0.275 606 C C 2.768 177.737 174.990 -0.035 0.000 1.207 606 C CA 2.170 61.140 59.018 -0.080 0.000 1.760 606 C CB -1.968 25.678 27.740 -0.155 0.000 2.051 606 C HN 0.733 nan 8.230 nan 0.000 0.467 607 T N -0.771 113.770 114.554 -0.021 0.000 2.674 607 T HA -0.193 4.159 4.350 0.002 0.000 0.265 607 T C 1.509 176.358 174.700 0.250 0.000 1.039 607 T CA 1.981 64.135 62.100 0.091 0.000 1.150 607 T CB -0.739 68.214 68.868 0.142 0.000 0.864 607 T HN 0.719 nan 8.240 nan 0.000 0.427 608 Y N 2.205 122.571 120.300 0.111 0.000 2.114 608 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 608 Y C 2.518 178.483 175.900 0.107 0.000 1.165 608 Y CA 1.492 59.660 58.100 0.113 0.000 1.148 608 Y CB -0.686 37.810 38.460 0.060 0.000 0.972 608 Y HN 0.301 nan 8.280 nan 0.000 0.504 609 Q N -0.141 119.610 119.800 -0.081 0.000 2.061 609 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 609 Q C 2.352 178.302 176.000 -0.083 0.000 0.984 609 Q CA 2.236 57.950 55.803 -0.149 0.000 0.846 609 Q CB -0.401 28.310 28.738 -0.046 0.000 0.902 609 Q HN 0.516 nan 8.270 nan 0.000 0.421 610 L N 0.089 121.329 121.223 0.028 0.000 2.083 610 L HA -0.162 4.180 4.340 0.002 0.000 0.209 610 L C 2.522 179.467 176.870 0.125 0.000 1.083 610 L CA 0.872 55.776 54.840 0.107 0.000 0.752 610 L CB -0.613 41.557 42.059 0.185 0.000 0.899 610 L HN 0.219 nan 8.230 nan 0.000 0.433 611 A N -0.052 122.865 122.820 0.162 0.000 1.972 611 A HA -0.175 4.147 4.320 0.002 0.000 0.219 611 A C 2.405 179.884 177.584 -0.176 0.000 1.169 611 A CA 1.280 53.264 52.037 -0.089 0.000 0.635 611 A CB -0.390 18.608 19.000 -0.003 0.000 0.810 611 A HN 0.305 nan 8.150 nan 0.000 0.446 612 R N -0.884 119.483 120.500 -0.221 0.000 2.090 612 R HA -0.069 4.272 4.340 0.002 0.000 0.228 612 R C 2.405 178.552 176.300 -0.256 0.000 1.110 612 R CA 1.068 57.050 56.100 -0.198 0.000 0.973 612 R CB -0.744 29.425 30.300 -0.219 0.000 0.869 612 R HN 0.525 nan 8.270 nan 0.000 0.440 613 G N 1.375 110.026 108.800 -0.248 0.000 2.433 613 G HA2 -0.235 3.727 3.960 0.002 0.000 0.216 613 G HA3 -0.235 3.727 3.960 0.002 0.000 0.216 613 G C 1.429 176.129 174.900 -0.334 0.000 1.186 613 G CA 0.470 45.361 45.100 -0.348 0.000 0.779 613 G HN 0.067 nan 8.290 nan 0.000 0.543 614 M N 0.689 120.036 119.600 -0.421 0.000 2.229 614 M HA 0.021 4.502 4.480 0.002 0.000 0.264 614 M C 2.218 178.045 176.300 -0.788 0.000 1.063 614 M CA 0.925 55.747 55.300 -0.797 0.000 1.114 614 M CB -0.973 30.683 32.600 -1.572 0.000 1.387 614 M HN 0.503 nan 8.290 nan 0.000 0.420 615 E N -0.502 119.426 120.200 -0.453 0.000 2.077 615 E HA -0.247 4.104 4.350 0.002 0.000 0.193 615 E C 2.087 178.606 176.600 -0.135 0.000 0.989 615 E CA 1.192 57.503 56.400 -0.149 0.000 0.800 615 E CB -0.239 29.448 29.700 -0.023 0.000 0.746 615 E HN 0.541 nan 8.360 nan 0.000 0.452 616 Y N 0.598 120.729 120.300 -0.281 0.000 2.163 616 Y HA -0.226 4.326 4.550 0.002 0.000 0.288 616 Y C 2.191 177.995 175.900 -0.160 0.000 1.136 616 Y CA 1.402 59.366 58.100 -0.226 0.000 1.147 616 Y CB -0.258 37.946 38.460 -0.426 0.000 0.987 616 Y HN 0.116 nan 8.280 nan 0.000 0.509 617 L N 0.774 121.844 121.223 -0.255 0.000 2.013 617 L HA -0.223 4.118 4.340 0.002 0.000 0.212 617 L C 2.603 179.371 176.870 -0.171 0.000 1.073 617 L CA 2.163 56.889 54.840 -0.191 0.000 0.753 617 L CB -1.277 40.767 42.059 -0.026 0.000 0.890 617 L HN 0.369 nan 8.230 nan 0.000 0.432 618 A N -1.327 121.382 122.820 -0.185 0.000 1.940 618 A HA -0.241 4.081 4.320 0.002 0.000 0.219 618 A C 2.475 179.862 177.584 -0.328 0.000 1.176 618 A CA 2.081 53.961 52.037 -0.262 0.000 0.631 618 A CB -1.026 17.851 19.000 -0.206 0.000 0.814 618 A HN 0.631 nan 8.150 nan 0.000 0.446 619 S N -1.080 114.459 115.700 -0.268 0.000 2.428 619 S HA -0.112 4.360 4.470 0.002 0.000 0.230 619 S C 1.454 175.924 174.600 -0.217 0.000 1.014 619 S CA 1.063 59.132 58.200 -0.219 0.000 0.957 619 S CB -0.252 62.842 63.200 -0.177 0.000 0.784 619 S HN 0.536 nan 8.310 nan 0.000 0.499 620 Q N 0.853 120.470 119.800 -0.305 0.000 2.322 620 Q HA 0.212 4.553 4.340 0.002 0.000 0.203 620 Q C 0.878 176.844 176.000 -0.057 0.000 0.923 620 Q CA 0.858 56.526 55.803 -0.226 0.000 0.949 620 Q CB -0.465 28.067 28.738 -0.344 0.000 1.039 620 Q HN 0.870 nan 8.270 nan 0.000 0.496 621 K N -0.186 120.227 120.400 0.022 0.000 3.096 621 K HA -0.188 4.133 4.320 0.002 0.000 0.266 621 K C -0.187 176.527 176.600 0.189 0.000 1.043 621 K CA 0.949 57.346 56.287 0.183 0.000 0.758 621 K CB -2.965 29.601 32.500 0.110 0.000 1.260 621 K HN 0.515 nan 8.250 nan 0.000 0.481 622 C N 1.221 120.654 119.300 0.222 0.000 2.364 622 C HA 0.849 5.310 4.460 0.002 0.000 0.324 622 C C 0.239 175.350 174.990 0.202 0.000 1.234 622 C CA -0.786 58.321 59.018 0.149 0.000 1.417 622 C CB 0.094 27.890 27.740 0.093 0.000 2.101 622 C HN 1.035 nan 8.230 nan 0.000 0.466 623 I N 4.313 124.951 120.570 0.112 0.000 2.396 623 I HA 0.336 4.507 4.170 0.002 0.000 0.292 623 I C 1.157 177.317 176.117 0.071 0.000 0.999 623 I CA -0.279 61.113 61.300 0.153 0.000 1.310 623 I CB 0.823 38.914 38.000 0.152 0.000 1.404 623 I HN 0.816 nan 8.210 nan 0.000 0.496 624 H N 6.375 125.466 119.070 0.035 0.000 2.343 624 H HA 0.049 4.606 4.556 0.002 0.000 0.303 624 H C 1.030 176.246 175.328 -0.188 0.000 1.068 624 H CA 1.754 57.744 56.048 -0.096 0.000 1.359 624 H CB 0.412 30.108 29.762 -0.111 0.000 1.402 624 H HN 0.831 nan 8.280 nan 0.000 0.515 625 R N -0.852 119.653 120.500 0.009 0.000 3.862 625 R HA -0.180 4.162 4.340 0.002 0.000 0.470 625 R C -0.303 176.038 176.300 0.068 0.000 0.879 625 R CA 1.380 57.351 56.100 -0.215 0.000 1.508 625 R CB -1.346 28.600 30.300 -0.590 0.000 2.170 625 R HN 0.321 nan 8.270 nan 0.000 0.496 626 D N 0.143 120.698 120.400 0.258 0.000 2.908 626 D HA 0.169 4.810 4.640 0.002 0.000 0.361 626 D C -1.004 175.386 176.300 0.151 0.000 1.416 626 D CA -0.416 53.680 54.000 0.160 0.000 0.796 626 D CB 0.337 41.137 40.800 0.000 0.000 1.185 626 D HN -0.002 nan 8.370 nan 0.000 0.451 627 L N 1.591 122.878 121.223 0.106 0.000 2.416 627 L HA 0.619 4.960 4.340 0.002 0.000 0.272 627 L C -0.282 176.555 176.870 -0.056 0.000 1.161 627 L CA 0.356 55.108 54.840 -0.148 0.000 0.845 627 L CB 0.657 42.718 42.059 0.004 0.000 1.119 627 L HN 0.262 nan 8.230 nan 0.000 0.464 628 A N 3.516 126.244 122.820 -0.152 0.000 2.586 628 A HA 0.587 4.908 4.320 0.002 0.000 0.298 628 A C 0.426 177.940 177.584 -0.117 0.000 1.013 628 A CA -0.161 51.757 52.037 -0.198 0.000 0.707 628 A CB -0.214 18.263 19.000 -0.872 0.000 1.276 628 A HN 1.102 nan 8.150 nan 0.000 0.414 629 A N 1.466 124.297 122.820 0.019 0.000 1.927 629 A HA -0.237 4.085 4.320 0.002 0.000 0.220 629 A C 2.002 179.562 177.584 -0.040 0.000 1.185 629 A CA 2.473 54.515 52.037 0.008 0.000 0.639 629 A CB -0.712 18.339 19.000 0.085 0.000 0.820 629 A HN 1.372 nan 8.150 nan 0.000 0.451 630 R N -0.356 120.099 120.500 -0.075 0.000 2.120 630 R HA -0.066 4.275 4.340 0.002 0.000 0.234 630 R C 1.028 177.273 176.300 -0.092 0.000 1.123 630 R CA 1.745 57.797 56.100 -0.080 0.000 0.975 630 R CB -0.744 29.482 30.300 -0.122 0.000 0.866 630 R HN 0.624 nan 8.270 nan 0.000 0.446 631 N N 0.597 119.221 118.700 -0.127 0.000 2.322 631 N HA 0.104 4.845 4.740 0.002 0.000 0.216 631 N C -1.175 174.281 175.510 -0.089 0.000 1.144 631 N CA -0.326 52.661 53.050 -0.105 0.000 0.830 631 N CB 0.912 39.327 38.487 -0.120 0.000 1.034 631 N HN -0.042 nan 8.380 nan 0.000 0.484 632 V N 1.848 121.713 119.914 -0.081 0.000 2.487 632 V HA 0.373 4.495 4.120 0.002 0.000 0.298 632 V C -0.134 175.915 176.094 -0.075 0.000 1.028 632 V CA -0.721 61.533 62.300 -0.077 0.000 0.860 632 V CB 2.089 33.858 31.823 -0.090 0.000 0.991 632 V HN 0.094 nan 8.190 nan 0.000 0.427 633 L N 4.540 125.721 121.223 -0.070 0.000 2.360 633 L HA 0.747 5.089 4.340 0.002 0.000 0.271 633 L C -0.302 176.484 176.870 -0.140 0.000 1.057 633 L CA -0.835 53.951 54.840 -0.090 0.000 0.803 633 L CB 1.954 43.971 42.059 -0.070 0.000 1.207 633 L HN 0.511 nan 8.230 nan 0.000 0.445 634 V N 1.045 120.852 119.914 -0.178 0.000 2.483 634 V HA 0.468 4.590 4.120 0.002 0.000 0.297 634 V C 0.197 176.184 176.094 -0.179 0.000 1.027 634 V CA -0.219 61.934 62.300 -0.244 0.000 0.855 634 V CB 1.790 33.303 31.823 -0.517 0.000 0.995 634 V HN 0.921 nan 8.190 nan 0.000 0.424 635 T N 2.269 116.732 114.554 -0.152 0.000 2.689 635 T HA 0.253 4.605 4.350 0.002 0.000 0.308 635 T C 0.990 175.643 174.700 -0.078 0.000 1.021 635 T CA 0.775 62.797 62.100 -0.130 0.000 0.973 635 T CB 0.720 69.530 68.868 -0.096 0.000 1.113 635 T HN 0.762 nan 8.240 nan 0.000 0.522 636 E N 0.667 120.834 120.200 -0.057 0.000 2.085 636 E HA -0.144 4.207 4.350 0.002 0.000 0.194 636 E C 1.395 177.998 176.600 0.005 0.000 0.994 636 E CA 1.365 57.760 56.400 -0.009 0.000 0.801 636 E CB -0.415 29.289 29.700 0.006 0.000 0.743 636 E HN 0.603 nan 8.360 nan 0.000 0.453 637 N N 1.490 120.184 118.700 -0.011 0.000 2.375 637 N HA -0.009 4.732 4.740 0.002 0.000 0.220 637 N C -0.582 174.919 175.510 -0.015 0.000 1.170 637 N CA 0.265 53.312 53.050 -0.005 0.000 0.833 637 N CB -0.128 38.353 38.487 -0.011 0.000 1.069 637 N HN 0.212 nan 8.380 nan 0.000 0.479 638 N N -0.384 118.305 118.700 -0.019 0.000 2.708 638 N HA -0.154 4.587 4.740 0.002 0.000 0.249 638 N C -0.614 174.829 175.510 -0.112 0.000 1.097 638 N CA 0.470 53.482 53.050 -0.064 0.000 0.710 638 N CB -1.573 36.923 38.487 0.014 0.000 1.032 638 N HN 0.068 nan 8.380 nan 0.000 0.551 639 V N 1.063 120.918 119.914 -0.099 0.000 2.498 639 V HA 0.260 4.381 4.120 0.002 0.000 0.279 639 V C 1.054 177.076 176.094 -0.120 0.000 1.048 639 V CA -0.382 61.865 62.300 -0.090 0.000 0.967 639 V CB 1.536 33.320 31.823 -0.065 0.000 0.988 639 V HN 0.096 nan 8.190 nan 0.000 0.473 640 M N 4.418 123.954 119.600 -0.108 0.000 2.162 640 M HA 0.402 4.883 4.480 0.002 0.000 0.356 640 M C -0.333 175.932 176.300 -0.058 0.000 1.303 640 M CA -0.029 55.205 55.300 -0.110 0.000 1.116 640 M CB 0.297 32.839 32.600 -0.096 0.000 1.632 640 M HN 0.542 nan 8.290 nan 0.000 0.469 641 K N 3.425 123.792 120.400 -0.055 0.000 2.502 641 K HA 0.569 4.891 4.320 0.002 0.000 0.254 641 K C -0.686 175.925 176.600 0.020 0.000 0.947 641 K CA -0.237 56.048 56.287 -0.002 0.000 0.834 641 K CB 1.739 34.235 32.500 -0.006 0.000 1.112 641 K HN 0.588 nan 8.250 nan 0.000 0.427 642 I N 2.903 123.510 120.570 0.061 0.000 2.648 642 I HA 0.214 4.385 4.170 0.002 0.000 0.284 642 I C 0.512 176.742 176.117 0.189 0.000 1.153 642 I CA 0.225 61.557 61.300 0.053 0.000 1.426 642 I CB 0.957 38.983 38.000 0.043 0.000 1.381 642 I HN 0.703 nan 8.210 nan 0.000 0.571 643 A N 3.734 126.616 122.820 0.103 0.000 2.681 643 A HA 0.544 4.865 4.320 0.002 0.000 0.278 643 A C -0.555 177.060 177.584 0.052 0.000 1.272 643 A CA -0.538 51.618 52.037 0.197 0.000 0.750 643 A CB 0.567 19.632 19.000 0.108 0.000 1.351 643 A HN 0.713 nan 8.150 nan 0.000 0.514 644 D N -1.491 118.965 120.400 0.092 0.000 3.082 644 D HA -0.141 4.500 4.640 0.002 0.000 0.234 644 D C -0.675 175.497 176.300 -0.214 0.000 1.159 644 D CA 0.747 54.738 54.000 -0.014 0.000 0.875 644 D CB -1.134 39.637 40.800 -0.048 0.000 0.946 644 D HN 0.415 nan 8.370 nan 0.000 0.411 645 F N -0.233 119.645 119.950 -0.120 0.000 2.713 645 F HA 0.315 4.843 4.527 0.001 0.000 0.294 645 F C 2.187 177.857 175.800 -0.215 0.000 1.152 645 F CA 0.152 58.008 58.000 -0.240 0.000 1.385 645 F CB 0.354 39.255 39.000 -0.165 0.000 0.981 645 F HN 0.348 nan 8.300 nan 0.000 0.514 646 G N -0.027 108.722 108.800 -0.085 0.000 2.448 646 G HA2 -0.180 3.782 3.960 0.002 0.000 0.219 646 G HA3 -0.180 3.782 3.960 0.002 0.000 0.219 646 G C 1.420 176.248 174.900 -0.120 0.000 1.127 646 G CA 0.703 45.755 45.100 -0.080 0.000 0.766 646 G HN 0.424 nan 8.290 nan 0.000 0.552 647 L N 0.348 121.454 121.223 -0.195 0.000 2.693 647 L HA 0.435 4.777 4.340 0.002 0.000 0.235 647 L C 1.405 178.127 176.870 -0.246 0.000 1.127 647 L CA -0.418 54.300 54.840 -0.203 0.000 0.914 647 L CB 0.459 42.398 42.059 -0.200 0.000 1.193 647 L HN 0.156 nan 8.230 nan 0.000 0.502 648 A N 1.020 123.685 122.820 -0.259 0.000 2.440 648 A HA 0.542 4.863 4.320 0.002 0.000 0.251 648 A C 0.058 177.575 177.584 -0.111 0.000 1.089 648 A CA 0.008 51.924 52.037 -0.201 0.000 0.779 648 A CB 0.223 19.167 19.000 -0.093 0.000 1.022 648 A HN 0.159 nan 8.150 nan 0.000 0.492 649 R N 1.301 121.733 120.500 -0.113 0.000 2.888 649 R HA 0.331 4.673 4.340 0.002 0.000 0.266 649 R C -0.939 175.334 176.300 -0.045 0.000 1.020 649 R CA -0.814 55.233 56.100 -0.089 0.000 0.963 649 R CB 1.401 31.624 30.300 -0.128 0.000 1.197 649 R HN 0.934 nan 8.270 nan 0.000 0.481 650 D N 1.257 121.636 120.400 -0.035 0.000 2.345 650 D HA -0.027 4.614 4.640 0.002 0.000 0.247 650 D C 1.297 177.591 176.300 -0.010 0.000 1.108 650 D CA -0.311 53.686 54.000 -0.006 0.000 0.894 650 D CB 1.167 41.964 40.800 -0.004 0.000 1.203 650 D HN 0.339 nan 8.370 nan 0.000 0.430 651 I N 4.353 124.930 120.570 0.012 0.000 2.147 651 I HA -0.365 3.806 4.170 0.002 0.000 0.245 651 I C 1.657 177.796 176.117 0.037 0.000 1.059 651 I CA 1.635 62.936 61.300 0.001 0.000 1.320 651 I CB -0.332 37.679 38.000 0.018 0.000 1.021 651 I HN 0.484 nan 8.210 nan 0.000 0.415 652 N N 0.378 119.109 118.700 0.051 0.000 2.494 652 N HA -0.109 4.633 4.740 0.002 0.000 0.182 652 N C 0.647 176.139 175.510 -0.031 0.000 1.076 652 N CA 0.476 53.575 53.050 0.081 0.000 0.908 652 N CB -0.557 37.980 38.487 0.084 0.000 0.967 652 N HN 0.411 nan 8.380 nan 0.000 0.449 653 N N 1.256 119.910 118.700 -0.077 0.000 3.250 653 N HA 0.117 4.858 4.740 0.002 0.000 0.307 653 N C -1.275 174.110 175.510 -0.208 0.000 1.355 653 N CA 0.034 53.007 53.050 -0.128 0.000 1.192 653 N CB -0.208 38.229 38.487 -0.083 0.000 1.478 653 N HN -0.046 nan 8.380 nan 0.000 0.543 654 I N -0.025 120.316 120.570 -0.382 0.000 2.582 654 I HA 0.199 4.371 4.170 0.002 0.000 0.292 654 I C -0.360 175.320 176.117 -0.727 0.000 1.066 654 I CA -0.643 60.380 61.300 -0.461 0.000 1.053 654 I CB 2.064 39.819 38.000 -0.408 0.000 1.241 654 I HN 0.116 nan 8.210 nan 0.000 0.421 655 D N 6.168 126.306 120.400 -0.437 0.000 2.619 655 D HA 0.109 4.750 4.640 0.002 0.000 0.224 655 D C -0.452 175.673 176.300 -0.293 0.000 1.133 655 D CA -0.268 53.525 54.000 -0.345 0.000 1.017 655 D CB -0.134 40.570 40.800 -0.161 0.000 1.077 655 D HN 0.167 nan 8.370 nan 0.000 0.503 656 Y N 0.763 120.938 120.300 -0.210 0.000 2.954 656 Y HA -0.220 4.332 4.550 0.003 0.000 0.351 656 Y C 1.195 176.856 175.900 -0.398 0.000 1.282 656 Y CA 0.418 58.221 58.100 -0.496 0.000 1.614 656 Y CB -0.739 37.252 38.460 -0.782 0.000 1.183 656 Y HN 0.368 nan 8.280 nan 0.000 0.566 657 Y N -0.848 119.548 120.300 0.160 0.000 4.929 657 Y HA -0.365 4.185 4.550 0.000 0.000 0.253 657 Y C 1.224 177.160 175.900 0.060 0.000 0.946 657 Y CA 0.346 58.507 58.100 0.101 0.000 1.905 657 Y CB -1.697 36.824 38.460 0.102 0.000 1.400 657 Y HN 0.643 nan 8.280 nan 0.000 0.531 658 K N 2.032 122.518 120.400 0.143 0.000 2.298 658 K HA 0.679 5.000 4.320 0.002 0.000 0.280 658 K C 0.829 177.465 176.600 0.059 0.000 1.032 658 K CA 0.389 56.726 56.287 0.083 0.000 0.958 658 K CB 0.594 33.113 32.500 0.032 0.000 0.978 658 K HN 0.353 nan 8.250 nan 0.000 0.472 659 K N 0.729 121.157 120.400 0.046 0.000 2.089 659 K HA -0.192 4.130 4.320 0.002 0.000 0.210 659 K C 2.307 178.908 176.600 0.001 0.000 1.048 659 K CA 2.825 59.127 56.287 0.025 0.000 0.926 659 K CB -1.503 31.006 32.500 0.015 0.000 0.714 659 K HN 0.999 nan 8.250 nan 0.000 0.448 660 T N -0.787 113.763 114.554 -0.007 0.000 2.962 660 T HA -0.013 4.338 4.350 0.002 0.000 0.270 660 T C 1.158 175.839 174.700 -0.032 0.000 1.088 660 T CA 0.721 62.806 62.100 -0.024 0.000 1.127 660 T CB -0.647 68.205 68.868 -0.026 0.000 0.883 660 T HN 0.470 nan 8.240 nan 0.000 0.493 661 T N 3.824 118.364 114.554 -0.024 0.000 2.933 661 T HA 0.051 4.402 4.350 0.002 0.000 0.306 661 T C 0.713 175.397 174.700 -0.025 0.000 1.045 661 T CA 0.011 62.093 62.100 -0.032 0.000 1.143 661 T CB -0.037 68.819 68.868 -0.020 0.000 1.003 661 T HN 0.448 nan 8.240 nan 0.000 0.540 662 N N 0.802 119.482 118.700 -0.034 0.000 2.708 662 N HA -0.158 4.584 4.740 0.002 0.000 0.251 662 N C 1.079 176.561 175.510 -0.046 0.000 1.123 662 N CA 1.004 54.040 53.050 -0.023 0.000 0.739 662 N CB -1.326 37.186 38.487 0.042 0.000 1.113 662 N HN 0.900 nan 8.380 nan 0.000 0.561 663 G N -0.610 108.155 108.800 -0.058 0.000 2.920 663 G HA2 -0.069 3.892 3.960 0.002 0.000 0.208 663 G HA3 -0.069 3.892 3.960 0.002 0.000 0.208 663 G C 1.237 176.100 174.900 -0.061 0.000 1.159 663 G CA 0.037 45.096 45.100 -0.068 0.000 0.784 663 G HN 0.354 nan 8.290 nan 0.000 0.535 664 R N -0.384 120.083 120.500 -0.055 0.000 2.596 664 R HA 0.290 4.632 4.340 0.002 0.000 0.369 664 R C -0.367 175.911 176.300 -0.036 0.000 1.042 664 R CA -0.239 55.832 56.100 -0.048 0.000 1.120 664 R CB 0.504 30.771 30.300 -0.055 0.000 1.353 664 R HN 0.219 nan 8.270 nan 0.000 0.564 665 L N 2.283 123.495 121.223 -0.019 0.000 2.275 665 L HA 0.431 4.772 4.340 0.002 0.000 0.288 665 L C -2.207 174.706 176.870 0.072 0.000 1.046 665 L CA -2.295 52.560 54.840 0.025 0.000 0.805 665 L CB 0.839 42.934 42.059 0.061 0.000 1.193 665 L HN -0.332 nan 8.230 nan 0.000 0.426 666 P HA -0.076 nan 4.420 nan 0.000 0.262 666 P C 1.028 178.520 177.300 0.320 0.000 1.199 666 P CA -0.103 63.124 63.100 0.211 0.000 0.763 666 P CB 0.767 32.594 31.700 0.212 0.000 0.790 667 V N 3.168 123.212 119.914 0.216 0.000 2.469 667 V HA -0.263 3.858 4.120 0.002 0.000 0.251 667 V C 1.473 177.760 176.094 0.322 0.000 1.064 667 V CA 1.501 63.919 62.300 0.196 0.000 1.066 667 V CB -0.946 30.887 31.823 0.016 0.000 0.667 667 V HN 0.397 nan 8.190 nan 0.000 0.461 668 K N -1.244 119.352 120.400 0.326 0.000 2.504 668 K HA -0.001 4.320 4.320 0.002 0.000 0.195 668 K C 1.597 178.199 176.600 0.003 0.000 1.036 668 K CA 1.250 57.617 56.287 0.133 0.000 0.984 668 K CB -0.101 32.310 32.500 -0.148 0.000 0.788 668 K HN 0.705 nan 8.250 nan 0.000 0.488 669 W N 0.101 121.585 121.300 0.307 0.000 2.868 669 W HA 0.234 4.895 4.660 0.001 0.000 0.320 669 W C 0.591 177.357 176.519 0.411 0.000 1.076 669 W CA -0.590 56.963 57.345 0.348 0.000 1.576 669 W CB 0.332 29.944 29.460 0.254 0.000 1.030 669 W HN -0.000 nan 8.180 nan 0.000 0.558 670 M N 1.636 121.537 119.600 0.501 0.000 2.233 670 M HA 0.466 4.947 4.480 0.002 0.000 0.350 670 M C 0.296 176.565 176.300 -0.051 0.000 1.176 670 M CA 0.292 55.781 55.300 0.316 0.000 1.150 670 M CB 1.091 33.859 32.600 0.280 0.000 1.530 670 M HN -0.144 nan 8.290 nan 0.000 0.459 671 A N 6.067 128.724 122.820 -0.271 0.000 2.354 671 A HA 0.450 4.771 4.320 0.002 0.000 0.269 671 A C -2.213 175.025 177.584 -0.577 0.000 1.109 671 A CA -1.536 49.946 52.037 -0.926 0.000 0.800 671 A CB -0.133 18.575 19.000 -0.485 0.000 1.045 671 A HN 0.747 nan 8.150 nan 0.000 0.489 672 P HA -0.230 nan 4.420 nan 0.000 0.214 672 P C 0.869 178.188 177.300 0.032 0.000 1.163 672 P CA 2.049 64.901 63.100 -0.414 0.000 0.889 672 P CB 0.054 31.553 31.700 -0.334 0.000 0.790 673 E N 0.096 120.295 120.200 -0.002 0.000 2.171 673 E HA -0.183 4.169 4.350 0.002 0.000 0.197 673 E C 1.999 178.644 176.600 0.075 0.000 0.997 673 E CA 1.452 57.905 56.400 0.089 0.000 0.810 673 E CB -1.353 28.366 29.700 0.033 0.000 0.738 673 E HN 0.195 nan 8.360 nan 0.000 0.467 674 A N 0.328 123.157 122.820 0.016 0.000 2.024 674 A HA -0.109 4.213 4.320 0.002 0.000 0.220 674 A C 2.024 179.637 177.584 0.049 0.000 1.164 674 A CA 1.190 53.273 52.037 0.077 0.000 0.643 674 A CB -0.242 18.847 19.000 0.148 0.000 0.806 674 A HN 0.243 nan 8.150 nan 0.000 0.451 675 L N -2.938 118.277 121.223 -0.014 0.000 2.349 675 L HA 0.343 4.685 4.340 0.002 0.000 0.200 675 L C 1.747 178.557 176.870 -0.099 0.000 1.064 675 L CA 1.165 55.901 54.840 -0.173 0.000 0.821 675 L CB -0.601 41.150 42.059 -0.513 0.000 1.027 675 L HN 0.320 nan 8.230 nan 0.000 0.476 676 F N 0.140 120.170 119.950 0.134 0.000 2.451 676 F HA -0.061 4.467 4.527 0.001 0.000 0.299 676 F C 1.455 177.301 175.800 0.077 0.000 1.101 676 F CA 0.859 58.915 58.000 0.093 0.000 1.436 676 F CB -0.269 38.781 39.000 0.083 0.000 1.074 676 F HN 0.212 nan 8.300 nan 0.000 0.553 677 D N -1.242 119.312 120.400 0.257 0.000 2.525 677 D HA 0.061 4.702 4.640 0.002 0.000 0.231 677 D C 0.100 176.586 176.300 0.309 0.000 1.216 677 D CA 0.014 54.166 54.000 0.253 0.000 0.813 677 D CB 0.458 41.406 40.800 0.246 0.000 1.108 677 D HN -0.082 nan 8.370 nan 0.000 0.524 678 R N 0.753 121.374 120.500 0.202 0.000 3.333 678 R HA -0.129 4.212 4.340 0.002 0.000 0.256 678 R C -0.056 176.331 176.300 0.146 0.000 1.010 678 R CA 0.420 56.616 56.100 0.160 0.000 0.680 678 R CB -2.781 27.623 30.300 0.173 0.000 1.102 678 R HN 0.326 nan 8.270 nan 0.000 0.440 679 V N -3.744 116.257 119.914 0.146 0.000 3.158 679 V HA 0.883 5.004 4.120 0.002 0.000 0.311 679 V C -0.831 175.353 176.094 0.150 0.000 1.181 679 V CA -1.163 61.213 62.300 0.127 0.000 1.054 679 V CB 3.180 35.086 31.823 0.139 0.000 1.085 679 V HN 0.173 nan 8.190 nan 0.000 0.446 680 Y N 0.548 120.873 120.300 0.041 0.000 2.348 680 Y HA 0.640 5.194 4.550 0.006 0.000 0.321 680 Y C -0.218 175.690 175.900 0.013 0.000 1.163 680 Y CA 0.488 58.604 58.100 0.027 0.000 1.070 680 Y CB 1.878 40.336 38.460 -0.003 0.000 1.250 680 Y HN 1.276 nan 8.280 nan 0.000 0.425 681 T N -0.287 114.141 114.554 -0.210 0.000 2.831 681 T HA 0.299 4.650 4.350 0.002 0.000 0.287 681 T C 0.541 175.202 174.700 -0.064 0.000 1.070 681 T CA -0.635 61.415 62.100 -0.082 0.000 1.010 681 T CB 1.243 70.096 68.868 -0.025 0.000 1.264 681 T HN 0.703 nan 8.240 nan 0.000 0.532 682 H N 0.100 119.261 119.070 0.153 0.000 2.489 682 H HA -0.021 4.536 4.556 0.001 0.000 0.293 682 H C 1.917 177.336 175.328 0.152 0.000 1.066 682 H CA 1.270 57.458 56.048 0.234 0.000 1.305 682 H CB 0.139 30.035 29.762 0.224 0.000 1.386 682 H HN 0.479 nan 8.280 nan 0.000 0.551 683 Q N 0.205 120.085 119.800 0.133 0.000 2.297 683 Q HA -0.004 4.337 4.340 0.002 0.000 0.204 683 Q C 2.276 178.306 176.000 0.050 0.000 0.962 683 Q CA 0.392 56.228 55.803 0.054 0.000 0.879 683 Q CB 0.078 28.842 28.738 0.044 0.000 0.947 683 Q HN 0.351 nan 8.270 nan 0.000 0.462 684 S N 1.252 116.891 115.700 -0.101 0.000 2.387 684 S HA -0.088 4.384 4.470 0.002 0.000 0.226 684 S C 1.339 176.016 174.600 0.127 0.000 1.026 684 S CA 0.851 58.916 58.200 -0.225 0.000 0.972 684 S CB -0.029 62.507 63.200 -1.106 0.000 0.814 684 S HN 0.298 nan 8.310 nan 0.000 0.477 685 D N 1.363 121.929 120.400 0.277 0.000 2.144 685 D HA -0.038 4.604 4.640 0.002 0.000 0.199 685 D C 1.966 178.627 176.300 0.602 0.000 0.984 685 D CA 0.596 54.945 54.000 0.581 0.000 0.834 685 D CB -0.298 40.930 40.800 0.713 0.000 0.955 685 D HN 0.161 nan 8.370 nan 0.000 0.465 686 V N 0.895 120.978 119.914 0.281 0.000 2.407 686 V HA -0.202 3.920 4.120 0.002 0.000 0.248 686 V C 2.168 178.445 176.094 0.306 0.000 1.055 686 V CA 1.256 63.548 62.300 -0.013 0.000 1.049 686 V CB -0.434 31.184 31.823 -0.342 0.000 0.662 686 V HN 0.403 nan 8.190 nan 0.000 0.455 687 W N 1.336 122.760 121.300 0.207 0.000 2.354 687 W HA -0.212 4.446 4.660 -0.003 0.000 0.315 687 W C 2.566 179.360 176.519 0.458 0.000 1.206 687 W CA 2.196 59.745 57.345 0.340 0.000 1.290 687 W CB -0.744 28.874 29.460 0.263 0.000 1.152 687 W HN 0.351 nan 8.180 nan 0.000 0.489 688 S N 1.064 117.253 115.700 0.816 0.000 2.365 688 S HA -0.297 4.174 4.470 0.002 0.000 0.225 688 S C 1.632 176.583 174.600 0.586 0.000 1.039 688 S CA 1.923 60.557 58.200 0.723 0.000 1.033 688 S CB -1.374 62.203 63.200 0.629 0.000 0.887 688 S HN 0.351 nan 8.310 nan 0.000 0.447 689 F N 2.606 122.801 119.950 0.408 0.000 2.120 689 F HA -0.121 4.409 4.527 0.005 0.000 0.300 689 F C 2.307 178.243 175.800 0.227 0.000 1.095 689 F CA 1.332 59.524 58.000 0.320 0.000 1.249 689 F CB -0.967 38.268 39.000 0.391 0.000 0.995 689 F HN 0.226 nan 8.300 nan 0.000 0.480 690 G N -0.037 108.936 108.800 0.288 0.000 2.459 690 G HA2 -0.262 3.700 3.960 0.002 0.000 0.217 690 G HA3 -0.262 3.700 3.960 0.002 0.000 0.217 690 G C 1.751 176.795 174.900 0.241 0.000 1.183 690 G CA 1.389 46.449 45.100 -0.065 0.000 0.776 690 G HN 0.337 nan 8.290 nan 0.000 0.552 691 V N 1.035 121.279 119.914 0.550 0.000 2.324 691 V HA -0.191 3.931 4.120 0.002 0.000 0.250 691 V C 2.720 179.024 176.094 0.349 0.000 1.060 691 V CA 1.754 64.296 62.300 0.403 0.000 1.042 691 V CB -0.632 31.257 31.823 0.110 0.000 0.650 691 V HN 0.370 nan 8.190 nan 0.000 0.450 692 L N -0.555 120.830 121.223 0.270 0.000 2.043 692 L HA -0.208 4.133 4.340 0.002 0.000 0.212 692 L C 2.268 179.138 176.870 -0.001 0.000 1.075 692 L CA 2.060 56.977 54.840 0.128 0.000 0.752 692 L CB -0.596 41.416 42.059 -0.079 0.000 0.891 692 L HN 0.238 nan 8.230 nan 0.000 0.432 693 M N -2.430 117.102 119.600 -0.114 0.000 2.117 693 M HA -0.260 4.222 4.480 0.002 0.000 0.262 693 M C 2.158 178.607 176.300 0.249 0.000 1.065 693 M CA 2.172 57.464 55.300 -0.013 0.000 1.114 693 M CB -0.506 32.066 32.600 -0.047 0.000 1.361 693 M HN 0.535 nan 8.290 nan 0.000 0.408 694 W N 1.448 122.826 121.300 0.131 0.000 2.388 694 W HA -0.155 4.505 4.660 0.001 0.000 0.294 694 W C 2.030 178.630 176.519 0.135 0.000 1.212 694 W CA 1.463 58.921 57.345 0.188 0.000 1.271 694 W CB 0.011 29.615 29.460 0.240 0.000 1.126 694 W HN 0.189 nan 8.180 nan 0.000 0.535 695 E N 0.240 120.659 120.200 0.365 0.000 2.031 695 E HA -0.264 4.088 4.350 0.002 0.000 0.193 695 E C 2.129 178.725 176.600 -0.007 0.000 0.994 695 E CA 1.892 58.424 56.400 0.220 0.000 0.800 695 E CB -0.707 29.166 29.700 0.289 0.000 0.752 695 E HN 0.344 nan 8.360 nan 0.000 0.447 696 I N 0.522 121.062 120.570 -0.051 0.000 2.113 696 I HA -0.307 3.865 4.170 0.002 0.000 0.242 696 I C 2.231 178.133 176.117 -0.359 0.000 1.064 696 I CA 1.518 62.678 61.300 -0.232 0.000 1.320 696 I CB -0.315 37.466 38.000 -0.365 0.000 1.028 696 I HN 0.026 nan 8.210 nan 0.000 0.406 697 F N 0.538 120.397 119.950 -0.152 0.000 2.502 697 F HA -0.115 4.413 4.527 0.002 0.000 0.298 697 F C 2.571 178.213 175.800 -0.262 0.000 1.111 697 F CA 1.376 59.270 58.000 -0.176 0.000 1.445 697 F CB -0.678 38.227 39.000 -0.158 0.000 1.081 697 F HN 0.161 nan 8.300 nan 0.000 0.558 698 T N -2.841 111.546 114.554 -0.279 0.000 3.107 698 T HA 0.160 4.512 4.350 0.002 0.000 0.249 698 T C 0.886 175.477 174.700 -0.181 0.000 1.096 698 T CA -0.052 61.831 62.100 -0.362 0.000 1.012 698 T CB -0.569 67.850 68.868 -0.749 0.000 0.977 698 T HN 0.228 nan 8.240 nan 0.000 0.527 699 L N 0.500 121.642 121.223 -0.136 0.000 3.717 699 L HA -0.183 4.159 4.340 0.002 0.000 0.411 699 L C 1.176 178.025 176.870 -0.034 0.000 1.233 699 L CA 0.456 55.249 54.840 -0.078 0.000 0.917 699 L CB -2.158 39.866 42.059 -0.059 0.000 1.902 699 L HN 0.712 nan 8.230 nan 0.000 0.894 700 G N -1.737 107.053 108.800 -0.016 0.000 2.138 700 G HA2 -0.053 3.908 3.960 0.002 0.000 0.193 700 G HA3 -0.053 3.908 3.960 0.002 0.000 0.193 700 G C 0.542 175.497 174.900 0.093 0.000 0.998 700 G CA -0.083 45.048 45.100 0.053 0.000 0.668 700 G HN 1.023 nan 8.290 nan 0.000 0.516 701 G N -0.072 108.761 108.800 0.054 0.000 2.699 701 G HA2 0.471 4.433 3.960 0.002 0.000 0.246 701 G HA3 0.471 4.433 3.960 0.002 0.000 0.246 701 G C 0.298 175.413 174.900 0.358 0.000 1.219 701 G CA 0.695 45.888 45.100 0.154 0.000 0.866 701 G HN 0.920 nan 8.290 nan 0.000 0.572 702 S N 2.484 118.399 115.700 0.359 0.000 2.422 702 S HA 0.424 4.895 4.470 0.002 0.000 0.308 702 S C -2.075 172.610 174.600 0.142 0.000 1.097 702 S CA -0.837 57.528 58.200 0.274 0.000 1.099 702 S CB 1.754 65.070 63.200 0.193 0.000 0.976 702 S HN 0.565 nan 8.310 nan 0.000 0.471 703 P HA -0.057 nan 4.420 nan 0.000 0.266 703 P C -0.707 176.255 177.300 -0.563 0.000 1.193 703 P CA 0.127 62.747 63.100 -0.801 0.000 0.770 703 P CB -0.092 30.974 31.700 -1.057 0.000 0.836 704 Y N -1.160 118.799 120.300 -0.569 0.000 3.001 704 Y HA -0.176 4.375 4.550 0.001 0.000 0.207 704 Y C -1.300 174.510 175.900 -0.151 0.000 1.231 704 Y CA -0.110 57.811 58.100 -0.299 0.000 1.024 704 Y CB -2.796 35.516 38.460 -0.247 0.000 1.267 704 Y HN 0.423 nan 8.280 nan 0.000 0.501 705 P HA 0.091 nan 4.420 nan 0.000 0.262 705 P C 1.275 178.608 177.300 0.056 0.000 1.182 705 P CA 1.856 64.992 63.100 0.059 0.000 0.761 705 P CB 1.226 32.992 31.700 0.109 0.000 0.795 706 G N 3.441 112.270 108.800 0.049 0.000 2.320 706 G HA2 -0.267 3.694 3.960 0.002 0.000 0.242 706 G HA3 -0.267 3.694 3.960 0.002 0.000 0.242 706 G C 0.225 175.132 174.900 0.011 0.000 1.033 706 G CA -0.053 45.066 45.100 0.032 0.000 0.620 706 G HN 0.549 nan 8.290 nan 0.000 0.517 707 I N 4.394 124.967 120.570 0.005 0.000 2.337 707 I HA 0.272 4.444 4.170 0.002 0.000 0.291 707 I C -1.484 174.621 176.117 -0.020 0.000 1.046 707 I CA -1.930 59.348 61.300 -0.036 0.000 1.324 707 I CB 1.127 39.073 38.000 -0.089 0.000 1.409 707 I HN 0.022 nan 8.210 nan 0.000 0.494 708 P HA 0.054 nan 4.420 nan 0.000 0.275 708 P C 1.063 178.353 177.300 -0.017 0.000 1.228 708 P CA -0.224 62.872 63.100 -0.007 0.000 0.786 708 P CB 1.721 33.417 31.700 -0.006 0.000 0.927 709 V N 2.896 122.812 119.914 0.003 0.000 2.278 709 V HA -0.290 3.831 4.120 0.002 0.000 0.251 709 V C 2.391 178.473 176.094 -0.020 0.000 1.062 709 V CA 2.331 64.630 62.300 -0.000 0.000 1.038 709 V CB -1.343 30.490 31.823 0.016 0.000 0.646 709 V HN 0.579 nan 8.190 nan 0.000 0.447 710 E N 0.458 120.645 120.200 -0.022 0.000 2.171 710 E HA -0.232 4.120 4.350 0.002 0.000 0.197 710 E C 1.835 178.424 176.600 -0.018 0.000 0.997 710 E CA 1.574 57.957 56.400 -0.027 0.000 0.810 710 E CB -0.176 29.511 29.700 -0.020 0.000 0.738 710 E HN 0.907 nan 8.360 nan 0.000 0.467 711 E N -0.083 120.104 120.200 -0.023 0.000 2.569 711 E HA 0.066 4.417 4.350 0.002 0.000 0.205 711 E C 1.254 177.829 176.600 -0.041 0.000 1.006 711 E CA -0.160 56.226 56.400 -0.023 0.000 0.985 711 E CB 0.194 29.872 29.700 -0.035 0.000 1.060 711 E HN 0.131 nan 8.360 nan 0.000 0.460 712 L N 0.226 121.430 121.223 -0.032 0.000 2.034 712 L HA 0.079 4.421 4.340 0.002 0.000 0.203 712 L C 1.712 178.580 176.870 -0.003 0.000 1.074 712 L CA 1.649 56.430 54.840 -0.098 0.000 0.748 712 L CB -0.586 41.397 42.059 -0.127 0.000 0.905 712 L HN 0.067 nan 8.230 nan 0.000 0.439 713 F N 0.650 120.527 119.950 -0.122 0.000 2.307 713 F HA -0.177 4.352 4.527 0.004 0.000 0.301 713 F C 2.524 178.390 175.800 0.110 0.000 1.076 713 F CA 1.618 59.607 58.000 -0.019 0.000 1.383 713 F CB -0.535 38.414 39.000 -0.085 0.000 1.055 713 F HN 0.226 nan 8.300 nan 0.000 0.526 714 K N 0.197 120.705 120.400 0.179 0.000 2.167 714 K HA -0.063 4.259 4.320 0.002 0.000 0.203 714 K C 1.992 178.612 176.600 0.033 0.000 1.052 714 K CA 0.731 57.084 56.287 0.109 0.000 0.956 714 K CB -0.036 32.503 32.500 0.066 0.000 0.735 714 K HN 0.255 nan 8.250 nan 0.000 0.451 715 L N 0.734 121.948 121.223 -0.014 0.000 2.027 715 L HA -0.171 4.170 4.340 0.002 0.000 0.206 715 L C 2.278 179.160 176.870 0.021 0.000 1.074 715 L CA 0.480 55.301 54.840 -0.031 0.000 0.745 715 L CB -0.457 41.504 42.059 -0.163 0.000 0.898 715 L HN 0.178 nan 8.230 nan 0.000 0.433 716 L N 0.452 121.646 121.223 -0.047 0.000 2.042 716 L HA -0.250 4.091 4.340 0.002 0.000 0.210 716 L C 2.595 179.452 176.870 -0.022 0.000 1.076 716 L CA 1.776 56.577 54.840 -0.066 0.000 0.749 716 L CB -0.884 40.994 42.059 -0.301 0.000 0.893 716 L HN 0.219 nan 8.230 nan 0.000 0.432 717 K N -0.140 120.245 120.400 -0.026 0.000 2.097 717 K HA -0.167 4.155 4.320 0.002 0.000 0.206 717 K C 1.550 178.129 176.600 -0.036 0.000 1.049 717 K CA 1.446 57.694 56.287 -0.064 0.000 0.933 717 K CB -0.003 32.434 32.500 -0.105 0.000 0.717 717 K HN 0.416 nan 8.250 nan 0.000 0.442 718 E N -0.947 119.251 120.200 -0.003 0.000 2.494 718 E HA 0.041 4.392 4.350 0.002 0.000 0.193 718 E C 0.557 177.178 176.600 0.035 0.000 1.074 718 E CA 0.396 56.802 56.400 0.010 0.000 0.867 718 E CB 0.376 30.086 29.700 0.016 0.000 0.924 718 E HN 0.600 nan 8.360 nan 0.000 0.502 719 G N 2.087 110.915 108.800 0.047 0.000 2.141 719 G HA2 -0.286 3.675 3.960 0.002 0.000 0.231 719 G HA3 -0.286 3.675 3.960 0.002 0.000 0.231 719 G C -0.017 174.925 174.900 0.069 0.000 0.984 719 G CA 0.150 45.287 45.100 0.061 0.000 0.660 719 G HN 0.509 nan 8.290 nan 0.000 0.525 720 H N 1.258 120.331 119.070 0.004 0.000 2.764 720 H HA 0.708 5.266 4.556 0.003 0.000 0.341 720 H C 0.549 175.881 175.328 0.006 0.000 1.072 720 H CA 0.302 56.350 56.048 -0.000 0.000 1.444 720 H CB 0.477 30.214 29.762 -0.043 0.000 1.458 720 H HN 0.233 nan 8.280 nan 0.000 0.572 721 R N 4.399 124.453 120.500 -0.742 0.000 2.604 721 R HA 0.197 4.539 4.340 0.002 0.000 0.270 721 R C -0.549 175.460 176.300 -0.486 0.000 1.052 721 R CA -0.916 54.909 56.100 -0.457 0.000 0.902 721 R CB 1.523 31.765 30.300 -0.097 0.000 1.233 721 R HN 0.757 nan 8.270 nan 0.000 0.455 722 M N 1.479 120.824 119.600 -0.426 0.000 2.250 722 M HA 0.033 4.515 4.480 0.002 0.000 0.325 722 M C -0.030 176.379 176.300 0.182 0.000 1.084 722 M CA 0.733 55.875 55.300 -0.264 0.000 1.161 722 M CB 0.208 32.316 32.600 -0.819 0.000 1.481 722 M HN 0.368 nan 8.290 nan 0.000 0.449 723 D N 1.088 121.605 120.400 0.195 0.000 2.358 723 D HA 0.139 4.781 4.640 0.002 0.000 0.244 723 D C -0.216 176.085 176.300 0.003 0.000 1.163 723 D CA -0.306 53.778 54.000 0.140 0.000 0.945 723 D CB 0.538 41.381 40.800 0.071 0.000 1.152 723 D HN 0.359 nan 8.370 nan 0.000 0.451 724 K N 1.106 121.071 120.400 -0.725 0.000 2.447 724 K HA 0.090 4.412 4.320 0.002 0.000 0.281 724 K C -2.333 174.069 176.600 -0.329 0.000 1.031 724 K CA -1.121 54.530 56.287 -1.060 0.000 1.019 724 K CB 0.279 32.104 32.500 -1.125 0.000 0.918 724 K HN 0.128 nan 8.250 nan 0.000 0.476 725 P HA -0.035 nan 4.420 nan 0.000 0.268 725 P C -0.132 177.069 177.300 -0.165 0.000 1.205 725 P CA -0.044 62.910 63.100 -0.243 0.000 0.771 725 P CB 1.126 32.623 31.700 -0.338 0.000 0.858 726 A N 4.261 127.008 122.820 -0.122 0.000 1.862 726 A HA -0.233 4.088 4.320 0.002 0.000 0.217 726 A C 1.118 178.667 177.584 -0.058 0.000 1.251 726 A CA 2.143 54.133 52.037 -0.079 0.000 0.673 726 A CB -1.560 17.407 19.000 -0.055 0.000 0.843 726 A HN 0.761 nan 8.150 nan 0.000 0.458 727 N N -0.434 118.259 118.700 -0.011 0.000 3.254 727 N HA 0.219 4.960 4.740 0.002 0.000 0.308 727 N C -0.634 174.949 175.510 0.122 0.000 1.281 727 N CA 0.321 53.396 53.050 0.042 0.000 1.212 727 N CB -0.231 38.303 38.487 0.079 0.000 1.478 727 N HN 0.442 nan 8.380 nan 0.000 0.548 728 C N 0.579 119.872 119.300 -0.010 0.000 2.535 728 C HA 0.484 4.946 4.460 0.002 0.000 0.319 728 C C 0.276 175.183 174.990 -0.139 0.000 1.171 728 C CA -0.293 58.648 59.018 -0.128 0.000 1.394 728 C CB 0.766 28.331 27.740 -0.292 0.000 1.990 728 C HN 0.568 nan 8.230 nan 0.000 0.466 729 T N 5.380 119.867 114.554 -0.111 0.000 2.926 729 T HA 0.064 4.416 4.350 0.002 0.000 0.307 729 T C 1.409 176.072 174.700 -0.062 0.000 1.059 729 T CA 0.230 62.277 62.100 -0.088 0.000 1.122 729 T CB 0.521 69.381 68.868 -0.013 0.000 0.972 729 T HN 0.815 nan 8.240 nan 0.000 0.545 730 N N 2.086 120.766 118.700 -0.033 0.000 2.104 730 N HA -0.131 4.610 4.740 0.002 0.000 0.190 730 N C 1.851 177.377 175.510 0.027 0.000 1.024 730 N CA 1.123 54.188 53.050 0.024 0.000 0.853 730 N CB -0.229 38.266 38.487 0.012 0.000 1.008 730 N HN 0.759 nan 8.380 nan 0.000 0.424 731 E N 0.882 121.077 120.200 -0.008 0.000 2.023 731 E HA -0.145 4.207 4.350 0.002 0.000 0.196 731 E C 2.018 178.589 176.600 -0.049 0.000 1.003 731 E CA 0.948 57.337 56.400 -0.019 0.000 0.809 731 E CB -0.123 29.575 29.700 -0.003 0.000 0.755 731 E HN 0.258 nan 8.360 nan 0.000 0.449 732 L N -0.029 121.153 121.223 -0.069 0.000 2.079 732 L HA -0.204 4.138 4.340 0.002 0.000 0.210 732 L C 2.604 179.381 176.870 -0.156 0.000 1.081 732 L CA 1.257 56.007 54.840 -0.150 0.000 0.752 732 L CB -0.529 41.324 42.059 -0.344 0.000 0.896 732 L HN 0.320 nan 8.230 nan 0.000 0.433 733 Y N 0.347 120.507 120.300 -0.233 0.000 2.242 733 Y HA -0.207 4.347 4.550 0.007 0.000 0.291 733 Y C 2.485 178.266 175.900 -0.197 0.000 1.137 733 Y CA 1.309 59.288 58.100 -0.202 0.000 1.181 733 Y CB -0.205 38.179 38.460 -0.126 0.000 0.989 733 Y HN 0.061 nan 8.280 nan 0.000 0.527 734 M N -0.811 118.645 119.600 -0.240 0.000 2.159 734 M HA -0.253 4.229 4.480 0.002 0.000 0.263 734 M C 2.445 178.533 176.300 -0.353 0.000 1.063 734 M CA 1.989 57.111 55.300 -0.296 0.000 1.110 734 M CB -0.312 32.210 32.600 -0.131 0.000 1.374 734 M HN 0.407 nan 8.290 nan 0.000 0.411 735 M N 0.044 119.470 119.600 -0.289 0.000 2.117 735 M HA -0.224 4.258 4.480 0.002 0.000 0.262 735 M C 2.103 178.127 176.300 -0.459 0.000 1.065 735 M CA 1.686 56.818 55.300 -0.281 0.000 1.114 735 M CB 0.000 32.508 32.600 -0.154 0.000 1.361 735 M HN 0.250 nan 8.290 nan 0.000 0.408 736 M N -0.308 118.933 119.600 -0.599 0.000 2.086 736 M HA -0.209 4.272 4.480 0.002 0.000 0.261 736 M C 2.046 177.497 176.300 -1.416 0.000 1.067 736 M CA 1.534 56.200 55.300 -1.057 0.000 1.116 736 M CB -0.548 31.412 32.600 -1.067 0.000 1.348 736 M HN 0.199 nan 8.290 nan 0.000 0.407 737 R N 0.532 120.419 120.500 -1.021 0.000 2.159 737 R HA -0.119 4.222 4.340 0.002 0.000 0.237 737 R C 1.480 177.386 176.300 -0.657 0.000 1.131 737 R CA 1.201 56.915 56.100 -0.643 0.000 0.982 737 R CB -1.014 28.990 30.300 -0.494 0.000 0.868 737 R HN 0.495 nan 8.270 nan 0.000 0.453 738 D N 0.361 120.303 120.400 -0.764 0.000 2.117 738 D HA -0.091 4.550 4.640 0.002 0.000 0.198 738 D C 1.886 177.724 176.300 -0.769 0.000 0.982 738 D CA 0.886 54.255 54.000 -1.051 0.000 0.828 738 D CB -0.304 40.163 40.800 -0.554 0.000 0.967 738 D HN 0.143 nan 8.370 nan 0.000 0.464 739 C N 0.465 119.399 119.300 -0.609 0.000 2.409 739 C HA -0.133 4.328 4.460 0.002 0.000 0.284 739 C C 1.613 176.428 174.990 -0.292 0.000 1.354 739 C CA 0.073 58.836 59.018 -0.425 0.000 1.787 739 C CB -0.995 26.457 27.740 -0.481 0.000 1.900 739 C HN 0.447 nan 8.230 nan 0.000 0.520 740 W N -0.055 120.940 121.300 -0.508 0.000 3.194 740 W HA 0.297 4.959 4.660 0.003 0.000 0.408 740 W C 0.613 177.077 176.519 -0.091 0.000 1.072 740 W CA -0.813 56.094 57.345 -0.730 0.000 1.953 740 W CB -1.448 27.421 29.460 -0.986 0.000 1.091 740 W HN 0.388 nan 8.180 nan 0.000 0.699 741 H N 0.377 119.552 119.070 0.175 0.000 2.928 741 H HA 0.156 4.710 4.556 -0.002 0.000 0.338 741 H C 1.450 176.960 175.328 0.302 0.000 1.047 741 H CA 0.659 56.811 56.048 0.173 0.000 1.435 741 H CB 0.883 30.695 29.762 0.084 0.000 1.428 741 H HN 0.070 nan 8.280 nan 0.000 0.590 742 A N 4.335 127.370 122.820 0.359 0.000 1.902 742 A HA -0.073 4.248 4.320 0.002 0.000 0.217 742 A C 0.963 178.652 177.584 0.175 0.000 1.181 742 A CA 0.798 52.989 52.037 0.257 0.000 0.623 742 A CB -0.240 18.841 19.000 0.136 0.000 0.818 742 A HN 0.417 nan 8.150 nan 0.000 0.443 743 V N 1.335 121.330 119.914 0.134 0.000 2.439 743 V HA 0.086 4.207 4.120 0.002 0.000 0.271 743 V C -1.460 174.710 176.094 0.128 0.000 1.040 743 V CA -0.686 61.667 62.300 0.089 0.000 1.002 743 V CB 0.847 32.692 31.823 0.036 0.000 1.000 743 V HN 0.262 nan 8.190 nan 0.000 0.477 744 P HA -0.145 nan 4.420 nan 0.000 0.215 744 P C 1.803 179.153 177.300 0.083 0.000 1.153 744 P CA 1.675 64.836 63.100 0.102 0.000 0.853 744 P CB 0.098 31.835 31.700 0.062 0.000 0.788 745 S N -1.205 114.533 115.700 0.063 0.000 2.474 745 S HA -0.147 4.325 4.470 0.002 0.000 0.235 745 S C 1.804 176.436 174.600 0.055 0.000 0.997 745 S CA 0.832 59.061 58.200 0.048 0.000 0.949 745 S CB -1.020 62.201 63.200 0.035 0.000 0.766 745 S HN 0.242 nan 8.310 nan 0.000 0.517 746 Q N 0.395 120.242 119.800 0.079 0.000 2.403 746 Q HA 0.220 4.561 4.340 0.002 0.000 0.203 746 Q C 0.181 176.316 176.000 0.225 0.000 0.932 746 Q CA 0.018 55.884 55.803 0.105 0.000 0.945 746 Q CB 0.298 29.054 28.738 0.029 0.000 1.045 746 Q HN 0.536 nan 8.270 nan 0.000 0.511 747 R N 1.655 122.246 120.500 0.152 0.000 2.457 747 R HA 0.276 4.617 4.340 0.002 0.000 0.284 747 R C -2.288 173.997 176.300 -0.026 0.000 1.024 747 R CA -1.902 54.236 56.100 0.064 0.000 1.025 747 R CB 0.246 30.580 30.300 0.057 0.000 1.063 747 R HN -0.008 nan 8.270 nan 0.000 0.493 748 P HA -0.043 nan 4.420 nan 0.000 0.271 748 P C -0.377 176.800 177.300 -0.204 0.000 1.233 748 P CA -0.110 62.912 63.100 -0.131 0.000 0.789 748 P CB 0.565 32.171 31.700 -0.157 0.000 0.951 749 T N -2.333 112.115 114.554 -0.175 0.000 2.927 749 T HA 0.319 4.670 4.350 0.002 0.000 0.281 749 T C 1.080 175.614 174.700 -0.277 0.000 0.998 749 T CA -0.426 61.545 62.100 -0.215 0.000 1.019 749 T CB 0.207 69.025 68.868 -0.083 0.000 1.061 749 T HN 0.090 nan 8.240 nan 0.000 0.518 750 F N 0.486 120.370 119.950 -0.110 0.000 2.171 750 F HA 0.083 4.616 4.527 0.009 0.000 0.300 750 F C 2.600 178.327 175.800 -0.123 0.000 1.090 750 F CA 1.357 59.252 58.000 -0.176 0.000 1.293 750 F CB -0.447 38.442 39.000 -0.185 0.000 1.013 750 F HN 0.663 nan 8.300 nan 0.000 0.486 751 K N 0.330 120.777 120.400 0.077 0.000 2.063 751 K HA -0.245 4.077 4.320 0.002 0.000 0.208 751 K C 1.970 178.589 176.600 0.033 0.000 1.048 751 K CA 1.785 58.103 56.287 0.051 0.000 0.928 751 K CB -0.149 32.371 32.500 0.032 0.000 0.713 751 K HN 0.338 nan 8.250 nan 0.000 0.442 752 Q N 0.433 120.230 119.800 -0.004 0.000 2.049 752 Q HA -0.088 4.254 4.340 0.002 0.000 0.198 752 Q C 2.287 178.283 176.000 -0.007 0.000 0.971 752 Q CA 1.379 57.176 55.803 -0.010 0.000 0.833 752 Q CB -0.086 28.630 28.738 -0.037 0.000 0.896 752 Q HN 0.301 nan 8.270 nan 0.000 0.434 753 L N 0.133 121.327 121.223 -0.047 0.000 2.043 753 L HA -0.249 4.092 4.340 0.002 0.000 0.212 753 L C 2.365 179.273 176.870 0.063 0.000 1.075 753 L CA 0.990 55.807 54.840 -0.039 0.000 0.752 753 L CB -0.624 41.333 42.059 -0.169 0.000 0.891 753 L HN 0.138 nan 8.230 nan 0.000 0.432 754 V N -0.082 119.884 119.914 0.088 0.000 2.233 754 V HA -0.311 3.810 4.120 0.002 0.000 0.247 754 V C 2.387 178.623 176.094 0.236 0.000 1.050 754 V CA 2.099 64.519 62.300 0.201 0.000 1.010 754 V CB -0.581 31.333 31.823 0.152 0.000 0.637 754 V HN 0.480 nan 8.190 nan 0.000 0.444 755 E N 0.027 120.308 120.200 0.134 0.000 2.065 755 E HA -0.278 4.073 4.350 0.002 0.000 0.201 755 E C 2.005 178.637 176.600 0.054 0.000 1.016 755 E CA 1.718 58.170 56.400 0.087 0.000 0.818 755 E CB -0.335 29.396 29.700 0.053 0.000 0.749 755 E HN 0.637 nan 8.360 nan 0.000 0.453 756 D N 0.827 121.255 120.400 0.047 0.000 2.092 756 D HA -0.153 4.488 4.640 0.002 0.000 0.193 756 D C 2.220 178.541 176.300 0.035 0.000 0.994 756 D CA 0.898 54.916 54.000 0.029 0.000 0.828 756 D CB -0.349 40.462 40.800 0.019 0.000 0.963 756 D HN 0.146 nan 8.370 nan 0.000 0.450 757 L N 0.711 121.987 121.223 0.088 0.000 2.042 757 L HA -0.228 4.113 4.340 0.002 0.000 0.210 757 L C 2.262 179.080 176.870 -0.086 0.000 1.076 757 L CA 1.320 56.223 54.840 0.106 0.000 0.749 757 L CB -0.380 41.865 42.059 0.309 0.000 0.893 757 L HN -0.003 nan 8.230 nan 0.000 0.432 758 D N -0.015 120.286 120.400 -0.166 0.000 2.123 758 D HA -0.253 4.389 4.640 0.002 0.000 0.196 758 D C 2.310 178.471 176.300 -0.232 0.000 0.992 758 D CA 1.315 55.039 54.000 -0.459 0.000 0.833 758 D CB 0.022 40.692 40.800 -0.217 0.000 0.954 758 D HN 0.071 nan 8.370 nan 0.000 0.455 759 R N -0.115 120.325 120.500 -0.100 0.000 2.075 759 R HA -0.052 4.289 4.340 0.002 0.000 0.232 759 R C 2.419 178.695 176.300 -0.039 0.000 1.126 759 R CA 1.222 57.290 56.100 -0.054 0.000 0.963 759 R CB -0.257 30.031 30.300 -0.021 0.000 0.858 759 R HN 0.299 nan 8.270 nan 0.000 0.435 760 I N 0.779 121.333 120.570 -0.025 0.000 2.252 760 I HA -0.246 3.925 4.170 0.002 0.000 0.245 760 I C 2.274 178.395 176.117 0.006 0.000 1.102 760 I CA 0.506 61.815 61.300 0.015 0.000 1.385 760 I CB -0.235 37.792 38.000 0.045 0.000 1.064 760 I HN 0.244 nan 8.210 nan 0.000 0.414 761 L N 0.576 121.759 121.223 -0.066 0.000 2.027 761 L HA -0.150 4.191 4.340 0.002 0.000 0.206 761 L C 2.421 179.250 176.870 -0.068 0.000 1.074 761 L CA 2.119 56.905 54.840 -0.090 0.000 0.745 761 L CB -1.040 40.895 42.059 -0.208 0.000 0.898 761 L HN 0.112 nan 8.230 nan 0.000 0.433 762 T N -0.001 114.497 114.554 -0.094 0.000 2.833 762 T HA -0.161 4.191 4.350 0.002 0.000 0.269 762 T C 1.987 176.677 174.700 -0.018 0.000 1.054 762 T CA 1.713 63.778 62.100 -0.060 0.000 1.135 762 T CB -0.285 68.545 68.868 -0.064 0.000 0.869 762 T HN 0.292 nan 8.240 nan 0.000 0.466 763 L N 0.599 121.821 121.223 -0.002 0.000 2.109 763 L HA -0.056 4.286 4.340 0.002 0.000 0.207 763 L C 2.741 179.640 176.870 0.049 0.000 1.086 763 L CA 1.059 55.912 54.840 0.021 0.000 0.760 763 L CB -0.701 41.374 42.059 0.027 0.000 0.910 763 L HN 0.259 nan 8.230 nan 0.000 0.437 764 T N -0.880 113.722 114.554 0.080 0.000 3.007 764 T HA -0.058 4.293 4.350 0.002 0.000 0.270 764 T C 0.902 175.653 174.700 0.086 0.000 1.107 764 T CA 0.778 62.961 62.100 0.138 0.000 1.118 764 T CB -0.136 68.861 68.868 0.215 0.000 0.889 764 T HN 0.300 nan 8.240 nan 0.000 0.506 765 T N 0.000 114.580 114.554 0.043 0.000 3.816 765 T HA 0.000 4.351 4.350 0.002 0.000 0.228 765 T CA 0.000 62.116 62.100 0.027 0.000 1.349 765 T CB 0.000 68.873 68.868 0.008 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658