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 2ja3_1_D DATA FIRST_RESID 578 DATA SEQUENCE HKTLAMDVMK PRRNDPLLTV LTQDSMTVED VETIISETTY SGFPVVVSRE DATA SEQUENCE SQRLVGFVLR RDLIISIENA RKKQDGVVST SIIYFTEHSP PLPPYTPPTL DATA SEQUENCE KLRNILDLSP FTVTDLTPME IVVDIFRKLG LRQCLVTHNG RLLGIITKKD DATA SEQUENCE VLKHIAQMAN QDXXXXLFNE FLEVL 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 578 H HA 0.000 nan 4.556 nan 0.000 0.296 578 H C 0.000 175.342 175.328 0.023 0.000 0.993 578 H CA 0.000 56.059 56.048 0.018 0.000 1.023 578 H CB 0.000 29.771 29.762 0.016 0.000 1.292 579 K N 2.356 122.769 120.400 0.022 0.000 2.201 579 K HA 0.436 4.756 4.320 0.000 0.000 0.278 579 K C -0.318 176.298 176.600 0.026 0.000 1.027 579 K CA -0.155 56.148 56.287 0.026 0.000 0.909 579 K CB 0.690 33.203 32.500 0.022 0.000 1.062 579 K HN 0.721 nan 8.250 nan 0.000 0.465 580 T N 5.096 119.673 114.554 0.038 0.000 2.870 580 T HA 0.187 4.537 4.350 0.000 0.000 0.300 580 T C 0.282 174.984 174.700 0.003 0.000 0.989 580 T CA -0.185 61.934 62.100 0.031 0.000 1.139 580 T CB 0.240 69.152 68.868 0.075 0.000 0.920 580 T HN 0.413 nan 8.240 nan 0.000 0.537 581 L N 1.545 122.761 121.223 -0.012 0.000 2.298 581 L HA 0.607 4.947 4.340 0.000 0.000 0.268 581 L C 1.850 178.693 176.870 -0.044 0.000 1.010 581 L CA -1.217 53.612 54.840 -0.018 0.000 0.812 581 L CB 0.588 42.643 42.059 -0.006 0.000 1.331 581 L HN 0.682 nan 8.230 nan 0.000 0.450 582 A N 0.967 123.769 122.820 -0.030 0.000 1.902 582 A HA -0.186 4.134 4.320 0.000 0.000 0.217 582 A C 2.027 179.589 177.584 -0.038 0.000 1.181 582 A CA 2.034 54.049 52.037 -0.036 0.000 0.623 582 A CB -0.707 18.293 19.000 -0.000 0.000 0.818 582 A HN 0.854 nan 8.150 nan 0.000 0.443 583 M N -1.465 118.121 119.600 -0.024 0.000 2.530 583 M HA -0.100 4.380 4.480 0.000 0.000 0.261 583 M C 0.282 176.564 176.300 -0.031 0.000 1.067 583 M CA 1.956 57.240 55.300 -0.026 0.000 1.071 583 M CB -0.685 31.899 32.600 -0.027 0.000 1.405 583 M HN 0.111 nan 8.290 nan 0.000 0.478 584 D N 0.647 121.024 120.400 -0.038 0.000 2.333 584 D HA 0.078 4.718 4.640 0.000 0.000 0.208 584 D C 1.980 178.252 176.300 -0.047 0.000 0.984 584 D CA 0.748 54.728 54.000 -0.034 0.000 0.873 584 D CB 0.525 41.310 40.800 -0.024 0.000 0.935 584 D HN 0.361 nan 8.370 nan 0.000 0.521 585 V N 1.114 120.979 119.914 -0.080 0.000 3.572 585 V HA 0.109 4.229 4.120 0.000 0.000 0.260 585 V C 1.096 177.146 176.094 -0.073 0.000 1.324 585 V CA -0.010 62.228 62.300 -0.103 0.000 1.068 585 V CB 0.141 31.829 31.823 -0.225 0.000 0.837 585 V HN 0.181 nan 8.190 nan 0.000 0.450 586 M N 0.703 120.269 119.600 -0.056 0.000 2.250 586 M HA 0.301 4.781 4.480 0.000 0.000 0.325 586 M C -0.322 175.959 176.300 -0.031 0.000 1.084 586 M CA 0.771 56.047 55.300 -0.039 0.000 1.161 586 M CB 0.360 32.945 32.600 -0.025 0.000 1.481 586 M HN -0.107 nan 8.290 nan 0.000 0.449 587 K N 2.720 123.100 120.400 -0.033 0.000 2.156 587 K HA 0.645 4.965 4.320 0.000 0.000 0.254 587 K C -2.581 174.002 176.600 -0.028 0.000 0.950 587 K CA -1.632 54.638 56.287 -0.028 0.000 0.849 587 K CB 1.504 33.981 32.500 -0.038 0.000 1.100 587 K HN 0.511 nan 8.250 nan 0.000 0.434 588 P HA 0.282 nan 4.420 nan 0.000 0.279 588 P C -0.276 177.025 177.300 0.001 0.000 1.252 588 P CA -0.598 62.502 63.100 0.001 0.000 0.811 588 P CB 0.843 32.552 31.700 0.014 0.000 1.035 589 R N 1.110 121.614 120.500 0.006 0.000 2.668 589 R HA 0.281 4.621 4.340 0.000 0.000 0.268 589 R C 1.882 178.185 176.300 0.005 0.000 1.232 589 R CA -0.491 55.611 56.100 0.004 0.000 1.166 589 R CB -0.484 29.820 30.300 0.007 0.000 1.179 589 R HN 0.471 nan 8.270 nan 0.000 0.606 590 R N 0.594 121.096 120.500 0.003 0.000 2.115 590 R HA -0.116 4.224 4.340 0.000 0.000 0.230 590 R C 1.444 177.749 176.300 0.009 0.000 1.111 590 R CA 1.889 57.991 56.100 0.003 0.000 0.976 590 R CB -0.256 30.044 30.300 -0.000 0.000 0.870 590 R HN 0.675 nan 8.270 nan 0.000 0.445 591 N N 0.039 118.746 118.700 0.012 0.000 2.467 591 N HA -0.037 4.703 4.740 0.000 0.000 0.184 591 N C -0.298 175.226 175.510 0.022 0.000 1.106 591 N CA 0.347 53.406 53.050 0.015 0.000 0.892 591 N CB 0.240 38.736 38.487 0.015 0.000 0.969 591 N HN -0.040 nan 8.380 nan 0.000 0.454 592 D N 0.801 121.216 120.400 0.025 0.000 2.387 592 D HA 0.313 4.953 4.640 0.000 0.000 0.255 592 D C -1.980 174.343 176.300 0.038 0.000 1.081 592 D CA -1.435 52.587 54.000 0.036 0.000 0.994 592 D CB 0.842 41.667 40.800 0.041 0.000 1.127 592 D HN 0.076 nan 8.370 nan 0.000 0.513 593 P HA 0.175 nan 4.420 nan 0.000 0.276 593 P C 0.020 177.353 177.300 0.055 0.000 1.261 593 P CA -0.654 62.477 63.100 0.053 0.000 0.800 593 P CB 0.803 32.543 31.700 0.066 0.000 1.066 594 L N 0.074 121.328 121.223 0.051 0.000 2.483 594 L HA 0.059 4.399 4.340 0.000 0.000 0.277 594 L C 1.304 178.209 176.870 0.059 0.000 1.248 594 L CA -0.022 54.846 54.840 0.047 0.000 0.825 594 L CB -0.965 41.121 42.059 0.044 0.000 1.096 594 L HN 0.380 nan 8.230 nan 0.000 0.512 595 L N 1.122 122.371 121.223 0.043 0.000 2.559 595 L HA -0.041 4.299 4.340 0.000 0.000 0.282 595 L C 0.450 177.374 176.870 0.091 0.000 1.232 595 L CA 0.207 55.069 54.840 0.037 0.000 0.885 595 L CB 0.203 42.280 42.059 0.029 0.000 1.131 595 L HN 0.663 nan 8.230 nan 0.000 0.498 596 T N 3.549 118.191 114.554 0.146 0.000 2.761 596 T HA 0.372 4.722 4.350 0.000 0.000 0.296 596 T C -0.031 174.829 174.700 0.267 0.000 0.934 596 T CA -0.347 61.906 62.100 0.255 0.000 1.091 596 T CB 1.096 70.269 68.868 0.509 0.000 0.896 596 T HN 0.257 nan 8.240 nan 0.000 0.515 597 V N 4.357 124.354 119.914 0.138 0.000 3.007 597 V HA 0.538 4.658 4.120 0.000 0.000 0.311 597 V C -0.567 175.527 176.094 0.000 0.000 1.120 597 V CA -1.003 61.355 62.300 0.097 0.000 0.980 597 V CB 2.284 34.150 31.823 0.071 0.000 1.033 597 V HN 0.732 nan 8.190 nan 0.000 0.429 598 L N 2.666 123.874 121.223 -0.025 0.000 2.334 598 L HA 0.722 5.062 4.340 0.000 0.000 0.272 598 L C 0.463 177.334 176.870 0.002 0.000 1.020 598 L CA -0.486 54.332 54.840 -0.036 0.000 0.812 598 L CB 2.063 44.094 42.059 -0.047 0.000 1.264 598 L HN 0.809 nan 8.230 nan 0.000 0.439 599 T N -2.300 112.288 114.554 0.057 0.000 2.936 599 T HA 0.268 4.618 4.350 0.000 0.000 0.282 599 T C 0.428 175.238 174.700 0.183 0.000 1.003 599 T CA -0.584 61.565 62.100 0.081 0.000 1.005 599 T CB 1.573 70.484 68.868 0.071 0.000 1.097 599 T HN 0.764 nan 8.240 nan 0.000 0.532 600 Q N -0.470 119.439 119.800 0.181 0.000 2.408 600 Q HA 0.244 4.584 4.340 0.000 0.000 0.205 600 Q C 0.200 176.366 176.000 0.275 0.000 0.919 600 Q CA 0.445 56.431 55.803 0.305 0.000 0.932 600 Q CB 0.283 29.140 28.738 0.198 0.000 1.058 600 Q HN 0.632 nan 8.270 nan 0.000 0.517 601 D N -0.265 120.240 120.400 0.176 0.000 2.267 601 D HA 0.028 4.668 4.640 0.000 0.000 0.297 601 D C 0.996 177.352 176.300 0.092 0.000 1.087 601 D CA 0.991 55.065 54.000 0.123 0.000 0.864 601 D CB 0.819 41.660 40.800 0.067 0.000 1.557 601 D HN 0.247 nan 8.370 nan 0.000 0.523 602 S N -0.952 114.798 115.700 0.084 0.000 2.540 602 S HA 0.254 4.724 4.470 0.000 0.000 0.222 602 S C 0.725 175.354 174.600 0.047 0.000 1.008 602 S CA -0.403 57.829 58.200 0.054 0.000 0.939 602 S CB 0.355 63.580 63.200 0.041 0.000 0.865 602 S HN -0.096 nan 8.310 nan 0.000 0.499 603 M N 4.151 123.787 119.600 0.059 0.000 2.188 603 M HA 0.246 4.726 4.480 0.000 0.000 0.354 603 M C 0.621 176.933 176.300 0.020 0.000 1.342 603 M CA 0.225 55.547 55.300 0.037 0.000 1.117 603 M CB 0.460 33.090 32.600 0.051 0.000 1.670 603 M HN 0.416 nan 8.290 nan 0.000 0.466 604 T N -0.331 114.228 114.554 0.007 0.000 2.788 604 T HA 0.362 4.712 4.350 0.000 0.000 0.280 604 T C 1.377 176.067 174.700 -0.017 0.000 0.984 604 T CA -0.992 61.107 62.100 -0.002 0.000 0.972 604 T CB 1.036 69.904 68.868 0.000 0.000 1.039 604 T HN 0.392 nan 8.240 nan 0.000 0.530 605 V N 0.731 120.632 119.914 -0.022 0.000 2.295 605 V HA -0.132 3.988 4.120 0.000 0.000 0.246 605 V C 2.851 178.929 176.094 -0.026 0.000 1.049 605 V CA 2.343 64.624 62.300 -0.030 0.000 1.024 605 V CB -1.079 30.727 31.823 -0.029 0.000 0.648 605 V HN 1.064 nan 8.190 nan 0.000 0.447 606 E N -0.028 120.161 120.200 -0.018 0.000 2.118 606 E HA -0.280 4.070 4.350 0.000 0.000 0.195 606 E C 1.846 178.433 176.600 -0.022 0.000 0.992 606 E CA 1.592 57.982 56.400 -0.017 0.000 0.804 606 E CB -0.088 29.605 29.700 -0.010 0.000 0.741 606 E HN 0.602 nan 8.360 nan 0.000 0.458 607 D N -0.047 120.340 120.400 -0.023 0.000 2.097 607 D HA -0.143 4.497 4.640 0.000 0.000 0.195 607 D C 2.000 178.268 176.300 -0.054 0.000 0.989 607 D CA 1.140 55.122 54.000 -0.030 0.000 0.827 607 D CB -0.136 40.651 40.800 -0.021 0.000 0.966 607 D HN 0.130 nan 8.370 nan 0.000 0.456 608 V N 0.922 120.801 119.914 -0.059 0.000 2.667 608 V HA -0.141 3.979 4.120 0.000 0.000 0.252 608 V C 2.162 178.205 176.094 -0.085 0.000 1.065 608 V CA 1.301 63.545 62.300 -0.094 0.000 1.083 608 V CB -0.336 31.448 31.823 -0.066 0.000 0.692 608 V HN 0.171 nan 8.190 nan 0.000 0.468 609 E N 0.421 120.591 120.200 -0.049 0.000 2.076 609 E HA -0.140 4.210 4.350 0.000 0.000 0.190 609 E C 2.391 178.974 176.600 -0.028 0.000 0.979 609 E CA 1.543 57.925 56.400 -0.031 0.000 0.807 609 E CB -0.204 29.484 29.700 -0.020 0.000 0.761 609 E HN 0.785 nan 8.360 nan 0.000 0.454 610 T N -0.216 114.320 114.554 -0.030 0.000 2.833 610 T HA -0.094 4.256 4.350 0.000 0.000 0.269 610 T C 1.978 176.660 174.700 -0.029 0.000 1.054 610 T CA 0.677 62.763 62.100 -0.023 0.000 1.135 610 T CB -0.300 68.557 68.868 -0.018 0.000 0.869 610 T HN 0.043 nan 8.240 nan 0.000 0.466 611 I N 0.668 121.202 120.570 -0.059 0.000 2.202 611 I HA -0.053 4.117 4.170 0.000 0.000 0.242 611 I C 2.547 178.645 176.117 -0.033 0.000 1.091 611 I CA 1.369 62.619 61.300 -0.082 0.000 1.368 611 I CB -0.338 37.529 38.000 -0.223 0.000 1.058 611 I HN 0.234 nan 8.210 nan 0.000 0.410 612 I N -0.127 120.426 120.570 -0.030 0.000 2.286 612 I HA -0.300 3.870 4.170 0.000 0.000 0.248 612 I C 2.752 178.895 176.117 0.043 0.000 1.115 612 I CA 1.176 62.511 61.300 0.059 0.000 1.392 612 I CB -0.273 37.757 38.000 0.049 0.000 1.065 612 I HN 0.182 nan 8.210 nan 0.000 0.418 613 S N 0.428 116.135 115.700 0.012 0.000 2.355 613 S HA -0.176 4.294 4.470 0.000 0.000 0.222 613 S C 1.772 176.370 174.600 -0.004 0.000 1.031 613 S CA 1.408 59.611 58.200 0.004 0.000 0.993 613 S CB -0.133 63.065 63.200 -0.002 0.000 0.859 613 S HN 0.440 nan 8.310 nan 0.000 0.453 614 E N 0.651 120.848 120.200 -0.005 0.000 2.502 614 E HA 0.058 4.408 4.350 0.000 0.000 0.194 614 E C 0.531 177.105 176.600 -0.043 0.000 1.062 614 E CA 0.481 56.872 56.400 -0.015 0.000 0.867 614 E CB 0.395 30.093 29.700 -0.003 0.000 0.888 614 E HN 0.640 nan 8.360 nan 0.000 0.510 615 T N -2.805 111.717 114.554 -0.053 0.000 2.864 615 T HA 0.363 4.713 4.350 0.000 0.000 0.289 615 T C 0.513 175.092 174.700 -0.203 0.000 1.082 615 T CA -0.603 61.382 62.100 -0.191 0.000 1.009 615 T CB 1.874 70.668 68.868 -0.124 0.000 1.234 615 T HN -0.070 nan 8.240 nan 0.000 0.526 616 T N -2.120 112.186 114.554 -0.412 0.000 3.399 616 T HA 0.316 4.666 4.350 0.000 0.000 0.305 616 T C -0.333 174.268 174.700 -0.164 0.000 0.983 616 T CA -0.539 61.433 62.100 -0.214 0.000 0.967 616 T CB -0.995 67.787 68.868 -0.144 0.000 1.186 616 T HN 0.656 nan 8.240 nan 0.000 0.504 617 Y N 1.309 121.584 120.300 -0.042 0.000 2.379 617 Y HA 0.351 4.901 4.550 0.000 0.000 0.337 617 Y C 1.969 177.736 175.900 -0.221 0.000 1.238 617 Y CA -0.919 57.085 58.100 -0.160 0.000 1.405 617 Y CB 0.772 39.048 38.460 -0.307 0.000 1.310 617 Y HN 0.055 nan 8.280 nan 0.000 0.569 618 S N 0.756 116.469 115.700 0.022 0.000 2.423 618 S HA 0.066 4.536 4.470 0.000 0.000 0.231 618 S C 0.666 175.190 174.600 -0.126 0.000 1.014 618 S CA 0.916 59.109 58.200 -0.012 0.000 0.965 618 S CB -0.110 63.126 63.200 0.060 0.000 0.785 618 S HN 0.966 nan 8.310 nan 0.000 0.495 619 G N -0.432 108.174 108.800 -0.323 0.000 2.559 619 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 619 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 619 G C -1.971 172.290 174.900 -1.065 0.000 1.424 619 G CA -0.865 43.838 45.100 -0.663 0.000 0.786 619 G HN 0.131 nan 8.290 nan 0.000 0.485 620 F N -0.045 119.489 119.950 -0.694 0.000 2.569 620 F HA 0.556 5.083 4.527 0.000 0.000 0.312 620 F C -2.369 173.153 175.800 -0.464 0.000 1.109 620 F CA -2.033 55.750 58.000 -0.362 0.000 0.919 620 F CB 2.919 41.813 39.000 -0.177 0.000 1.211 620 F HN 0.130 nan 8.300 nan 0.000 0.446 621 P HA 0.215 nan 4.420 nan 0.000 0.275 621 P C -0.928 176.369 177.300 -0.005 0.000 1.227 621 P CA -0.411 62.784 63.100 0.159 0.000 0.781 621 P CB 1.190 33.013 31.700 0.205 0.000 0.906 622 V N 2.901 122.751 119.914 -0.108 0.000 2.435 622 V HA 0.731 4.851 4.120 0.000 0.000 0.290 622 V C -0.252 175.794 176.094 -0.080 0.000 1.030 622 V CA -0.817 61.372 62.300 -0.184 0.000 0.881 622 V CB 1.405 32.910 31.823 -0.529 0.000 0.983 622 V HN 0.424 nan 8.190 nan 0.000 0.445 623 V N 3.109 123.004 119.914 -0.032 0.000 3.046 623 V HA 0.645 4.765 4.120 0.000 0.000 0.316 623 V C 1.013 177.118 176.094 0.018 0.000 1.104 623 V CA -0.115 62.184 62.300 -0.000 0.000 1.006 623 V CB 1.263 33.095 31.823 0.014 0.000 1.058 623 V HN 0.662 nan 8.190 nan 0.000 0.440 624 V N 1.283 121.210 119.914 0.022 0.000 2.295 624 V HA 0.001 4.121 4.120 0.000 0.000 0.246 624 V C 1.149 177.264 176.094 0.035 0.000 1.049 624 V CA 2.284 64.603 62.300 0.032 0.000 1.024 624 V CB -0.608 31.230 31.823 0.024 0.000 0.648 624 V HN 1.255 nan 8.190 nan 0.000 0.447 625 S N -2.391 113.326 115.700 0.028 0.000 2.615 625 S HA 0.467 4.937 4.470 0.000 0.000 0.269 625 S C 0.088 174.703 174.600 0.025 0.000 1.161 625 S CA -0.830 57.387 58.200 0.028 0.000 0.817 625 S CB 1.761 64.976 63.200 0.025 0.000 1.131 625 S HN 0.091 nan 8.310 nan 0.000 0.467 626 R N 0.433 120.948 120.500 0.025 0.000 2.148 626 R HA 0.040 4.380 4.340 0.000 0.000 0.227 626 R C 1.771 178.085 176.300 0.023 0.000 1.103 626 R CA 1.418 57.532 56.100 0.025 0.000 0.983 626 R CB -0.182 30.132 30.300 0.024 0.000 0.874 626 R HN 0.719 nan 8.270 nan 0.000 0.451 627 E N 0.018 120.230 120.200 0.021 0.000 2.051 627 E HA -0.117 4.233 4.350 0.000 0.000 0.189 627 E C 2.102 178.713 176.600 0.019 0.000 0.979 627 E CA 1.539 57.951 56.400 0.019 0.000 0.803 627 E CB 0.094 29.803 29.700 0.016 0.000 0.761 627 E HN 0.278 nan 8.360 nan 0.000 0.451 628 S N 0.089 115.799 115.700 0.017 0.000 2.395 628 S HA -0.132 4.338 4.470 0.000 0.000 0.225 628 S C 1.025 175.634 174.600 0.016 0.000 1.027 628 S CA 0.411 58.619 58.200 0.014 0.000 0.965 628 S CB 0.112 63.319 63.200 0.012 0.000 0.812 628 S HN 0.132 nan 8.310 nan 0.000 0.482 629 Q N 0.307 120.118 119.800 0.019 0.000 2.481 629 Q HA -0.153 4.187 4.340 0.000 0.000 0.272 629 Q C -0.715 175.294 176.000 0.015 0.000 1.157 629 Q CA 0.743 56.559 55.803 0.021 0.000 0.935 629 Q CB -1.682 27.072 28.738 0.026 0.000 1.338 629 Q HN 0.718 nan 8.270 nan 0.000 0.494 630 R N 0.287 120.793 120.500 0.010 0.000 2.340 630 R HA 0.412 4.752 4.340 0.000 0.000 0.300 630 R C 0.595 176.897 176.300 0.003 0.000 1.069 630 R CA -0.462 55.640 56.100 0.003 0.000 0.984 630 R CB 0.738 31.038 30.300 0.000 0.000 1.003 630 R HN 0.152 nan 8.270 nan 0.000 0.459 631 L N 3.628 124.849 121.223 -0.002 0.000 2.367 631 L HA 0.052 4.392 4.340 0.000 0.000 0.275 631 L C 0.735 177.602 176.870 -0.006 0.000 1.129 631 L CA -0.049 54.790 54.840 -0.002 0.000 0.839 631 L CB 1.297 43.352 42.059 -0.006 0.000 1.133 631 L HN 0.569 nan 8.230 nan 0.000 0.453 632 V N 2.798 122.706 119.914 -0.010 0.000 3.455 632 V HA 0.455 4.575 4.120 0.000 0.000 0.250 632 V C 0.724 176.807 176.094 -0.019 0.000 1.230 632 V CA 0.548 62.840 62.300 -0.012 0.000 1.105 632 V CB 0.416 32.232 31.823 -0.011 0.000 0.850 632 V HN 0.974 nan 8.190 nan 0.000 0.461 633 G N -0.422 108.364 108.800 -0.023 0.000 2.323 633 G HA2 0.391 4.351 3.960 0.000 0.000 0.291 633 G HA3 0.391 4.351 3.960 0.000 0.000 0.291 633 G C -2.293 172.647 174.900 0.067 0.000 1.278 633 G CA -0.381 44.724 45.100 0.008 0.000 0.860 633 G HN -0.021 nan 8.290 nan 0.000 0.504 634 F N 0.261 120.156 119.950 -0.092 0.000 2.585 634 F HA 0.711 5.238 4.527 0.000 0.000 0.319 634 F C -0.728 175.040 175.800 -0.053 0.000 1.165 634 F CA -0.843 57.115 58.000 -0.069 0.000 0.949 634 F CB 2.081 41.056 39.000 -0.041 0.000 1.218 634 F HN 0.530 nan 8.300 nan 0.000 0.453 635 V N 7.142 126.696 119.914 -0.600 0.000 2.715 635 V HA 0.589 4.709 4.120 0.000 0.000 0.310 635 V C -0.814 175.019 176.094 -0.435 0.000 1.054 635 V CA -0.769 61.324 62.300 -0.346 0.000 0.928 635 V CB 2.074 33.801 31.823 -0.160 0.000 1.007 635 V HN 0.754 nan 8.190 nan 0.000 0.437 636 L N 5.384 126.512 121.223 -0.159 0.000 2.379 636 L HA 0.542 4.882 4.340 0.000 0.000 0.269 636 L C 1.599 178.477 176.870 0.014 0.000 1.084 636 L CA -0.318 54.469 54.840 -0.088 0.000 0.802 636 L CB 0.940 43.008 42.059 0.014 0.000 1.175 636 L HN 0.731 nan 8.230 nan 0.000 0.448 637 R N 1.121 121.635 120.500 0.024 0.000 2.081 637 R HA -0.135 4.205 4.340 0.000 0.000 0.235 637 R C 2.128 178.477 176.300 0.082 0.000 1.131 637 R CA 1.556 57.723 56.100 0.111 0.000 0.960 637 R CB 0.039 30.388 30.300 0.081 0.000 0.856 637 R HN 0.591 nan 8.270 nan 0.000 0.436 638 R N 0.494 121.025 120.500 0.053 0.000 2.143 638 R HA -0.185 4.155 4.340 0.000 0.000 0.239 638 R C 1.976 178.302 176.300 0.044 0.000 1.126 638 R CA 2.318 58.445 56.100 0.044 0.000 0.927 638 R CB -0.420 29.902 30.300 0.038 0.000 0.860 638 R HN 0.349 nan 8.270 nan 0.000 0.433 639 D N 0.331 120.759 120.400 0.046 0.000 2.144 639 D HA -0.119 4.521 4.640 0.000 0.000 0.200 639 D C 2.028 178.356 176.300 0.047 0.000 0.978 639 D CA 0.904 54.930 54.000 0.043 0.000 0.833 639 D CB -0.210 40.619 40.800 0.048 0.000 0.961 639 D HN 0.199 nan 8.370 nan 0.000 0.470 640 L N 0.583 121.846 121.223 0.068 0.000 1.989 640 L HA -0.165 4.175 4.340 0.000 0.000 0.211 640 L C 2.565 179.460 176.870 0.040 0.000 1.071 640 L CA 0.955 55.836 54.840 0.068 0.000 0.749 640 L CB -0.342 41.781 42.059 0.106 0.000 0.890 640 L HN 0.011 nan 8.230 nan 0.000 0.431 641 I N -0.268 120.330 120.570 0.046 0.000 2.163 641 I HA -0.355 3.815 4.170 0.000 0.000 0.243 641 I C 2.449 178.576 176.117 0.017 0.000 1.085 641 I CA 1.612 62.930 61.300 0.031 0.000 1.347 641 I CB -0.312 37.710 38.000 0.036 0.000 1.044 641 I HN 0.220 nan 8.210 nan 0.000 0.408 642 I N 0.227 120.808 120.570 0.018 0.000 2.179 642 I HA -0.268 3.902 4.170 0.000 0.000 0.242 642 I C 2.629 178.746 176.117 -0.000 0.000 1.088 642 I CA 1.439 62.745 61.300 0.010 0.000 1.357 642 I CB -0.331 37.676 38.000 0.012 0.000 1.051 642 I HN 0.156 nan 8.210 nan 0.000 0.409 643 S N 0.727 116.425 115.700 -0.003 0.000 2.402 643 S HA -0.055 4.415 4.470 0.000 0.000 0.229 643 S C 1.937 176.518 174.600 -0.032 0.000 1.021 643 S CA 1.130 59.317 58.200 -0.020 0.000 0.974 643 S CB -0.232 62.952 63.200 -0.028 0.000 0.800 643 S HN 0.356 nan 8.310 nan 0.000 0.484 644 I N 1.149 121.704 120.570 -0.025 0.000 2.500 644 I HA -0.071 4.099 4.170 0.000 0.000 0.252 644 I C 2.402 178.506 176.117 -0.022 0.000 1.142 644 I CA 0.932 62.213 61.300 -0.031 0.000 1.451 644 I CB -0.302 37.683 38.000 -0.025 0.000 1.093 644 I HN 0.276 nan 8.210 nan 0.000 0.430 645 E N 1.103 121.295 120.200 -0.013 0.000 2.106 645 E HA -0.164 4.186 4.350 0.000 0.000 0.192 645 E C 1.727 178.320 176.600 -0.011 0.000 0.984 645 E CA 0.942 57.337 56.400 -0.009 0.000 0.806 645 E CB -0.017 29.681 29.700 -0.003 0.000 0.750 645 E HN 0.463 nan 8.360 nan 0.000 0.458 646 N N 0.690 119.382 118.700 -0.013 0.000 2.309 646 N HA -0.103 4.637 4.740 0.000 0.000 0.182 646 N C 1.457 176.956 175.510 -0.019 0.000 1.018 646 N CA 1.075 54.116 53.050 -0.015 0.000 0.876 646 N CB -0.180 38.298 38.487 -0.015 0.000 0.972 646 N HN 0.113 nan 8.380 nan 0.000 0.434 647 A N 1.467 124.271 122.820 -0.026 0.000 1.930 647 A HA -0.063 4.257 4.320 0.000 0.000 0.215 647 A C 1.934 179.504 177.584 -0.024 0.000 1.176 647 A CA 0.722 52.740 52.037 -0.032 0.000 0.632 647 A CB -0.191 18.781 19.000 -0.048 0.000 0.819 647 A HN 0.409 nan 8.150 nan 0.000 0.445 648 R N -0.760 119.729 120.500 -0.019 0.000 2.334 648 R HA 0.263 4.603 4.340 0.000 0.000 0.220 648 R C 0.997 177.291 176.300 -0.010 0.000 0.917 648 R CA 0.433 56.525 56.100 -0.014 0.000 1.073 648 R CB -0.096 30.195 30.300 -0.013 0.000 1.056 648 R HN 0.290 nan 8.270 nan 0.000 0.506 649 K N 0.633 121.027 120.400 -0.010 0.000 2.284 649 K HA 0.112 4.432 4.320 0.000 0.000 0.198 649 K C -0.005 176.592 176.600 -0.006 0.000 1.048 649 K CA 0.300 56.583 56.287 -0.007 0.000 0.987 649 K CB 0.405 32.901 32.500 -0.006 0.000 0.800 649 K HN -0.013 nan 8.250 nan 0.000 0.486 650 K N 1.902 122.297 120.400 -0.008 0.000 2.270 650 K HA 0.066 4.386 4.320 0.000 0.000 0.276 650 K C -0.021 176.576 176.600 -0.004 0.000 1.023 650 K CA 0.026 56.309 56.287 -0.006 0.000 0.955 650 K CB 0.805 33.300 32.500 -0.009 0.000 0.975 650 K HN 0.108 nan 8.250 nan 0.000 0.471 651 Q N 1.668 121.467 119.800 -0.002 0.000 2.364 651 Q HA -0.084 4.256 4.340 0.000 0.000 0.267 651 Q C -0.582 175.418 176.000 0.001 0.000 0.999 651 Q CA 0.603 56.406 55.803 -0.000 0.000 0.886 651 Q CB 0.389 29.128 28.738 0.001 0.000 1.243 651 Q HN 0.512 nan 8.270 nan 0.000 0.415 652 D N 1.616 122.017 120.400 0.003 0.000 2.837 652 D HA -0.179 4.461 4.640 0.000 0.000 0.230 652 D C 0.111 176.412 176.300 0.002 0.000 1.152 652 D CA 1.048 55.050 54.000 0.005 0.000 0.736 652 D CB -1.282 39.522 40.800 0.006 0.000 1.084 652 D HN 0.718 nan 8.370 nan 0.000 0.429 653 G N -0.881 107.918 108.800 -0.001 0.000 2.695 653 G HA2 0.527 4.487 3.960 0.000 0.000 0.213 653 G HA3 0.527 4.487 3.960 0.000 0.000 0.213 653 G C 0.274 175.170 174.900 -0.006 0.000 1.406 653 G CA -0.333 44.763 45.100 -0.007 0.000 1.049 653 G HN 0.145 nan 8.290 nan 0.000 0.573 654 V N -0.434 119.472 119.914 -0.013 0.000 3.003 654 V HA 0.457 4.577 4.120 0.000 0.000 0.305 654 V C 0.741 176.830 176.094 -0.009 0.000 1.078 654 V CA -0.023 62.269 62.300 -0.015 0.000 1.083 654 V CB 1.327 33.133 31.823 -0.028 0.000 1.039 654 V HN 0.702 nan 8.190 nan 0.000 0.481 655 V N 1.083 120.993 119.914 -0.007 0.000 3.105 655 V HA 0.527 4.647 4.120 0.000 0.000 0.311 655 V C 0.887 176.977 176.094 -0.006 0.000 1.282 655 V CA -0.137 62.160 62.300 -0.004 0.000 1.065 655 V CB 1.133 32.957 31.823 0.001 0.000 1.136 655 V HN 0.622 nan 8.190 nan 0.000 0.469 656 S N 0.644 116.341 115.700 -0.004 0.000 2.399 656 S HA -0.115 4.355 4.470 0.000 0.000 0.231 656 S C 1.530 176.128 174.600 -0.004 0.000 1.022 656 S CA 2.147 60.344 58.200 -0.006 0.000 0.983 656 S CB -0.443 62.755 63.200 -0.004 0.000 0.803 656 S HN 1.137 nan 8.310 nan 0.000 0.480 657 T N -1.054 113.501 114.554 0.001 0.000 3.105 657 T HA 0.281 4.631 4.350 0.000 0.000 0.253 657 T C 0.422 175.126 174.700 0.007 0.000 1.047 657 T CA -0.296 61.807 62.100 0.004 0.000 0.944 657 T CB 0.082 68.955 68.868 0.009 0.000 1.016 657 T HN -0.003 nan 8.240 nan 0.000 0.544 658 S N 1.866 117.568 115.700 0.002 0.000 2.537 658 S HA 0.310 4.780 4.470 0.000 0.000 0.286 658 S C 0.396 174.998 174.600 0.003 0.000 1.299 658 S CA -0.440 57.762 58.200 0.004 0.000 1.067 658 S CB 0.082 63.278 63.200 -0.007 0.000 0.864 658 S HN 0.432 nan 8.310 nan 0.000 0.494 659 I N 3.619 124.202 120.570 0.022 0.000 2.428 659 I HA 0.256 4.426 4.170 0.000 0.000 0.289 659 I C 0.085 176.217 176.117 0.026 0.000 1.019 659 I CA -0.239 61.081 61.300 0.034 0.000 1.351 659 I CB 0.682 38.716 38.000 0.057 0.000 1.412 659 I HN 0.468 nan 8.210 nan 0.000 0.513 660 I N 6.869 127.425 120.570 -0.023 0.000 2.428 660 I HA 0.247 4.417 4.170 0.000 0.000 0.296 660 I C -0.832 175.226 176.117 -0.098 0.000 0.985 660 I CA -0.498 60.710 61.300 -0.153 0.000 1.260 660 I CB 1.114 38.994 38.000 -0.199 0.000 1.389 660 I HN 0.450 nan 8.210 nan 0.000 0.484 661 Y N 3.636 123.743 120.300 -0.322 0.000 2.504 661 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 661 Y C -1.075 174.597 175.900 -0.380 0.000 1.023 661 Y CA -1.417 56.543 58.100 -0.233 0.000 1.020 661 Y CB 0.780 39.188 38.460 -0.087 0.000 1.282 661 Y HN 0.391 nan 8.280 nan 0.000 0.454 662 F N 0.792 120.843 119.950 0.169 0.000 2.682 662 F HA 0.189 4.716 4.527 0.000 0.000 0.308 662 F C 1.151 177.027 175.800 0.126 0.000 1.093 662 F CA 0.077 58.122 58.000 0.077 0.000 1.244 662 F CB 0.597 39.620 39.000 0.037 0.000 1.052 662 F HN 0.689 nan 8.300 nan 0.000 0.573 663 T N -2.907 111.863 114.554 0.360 0.000 2.770 663 T HA 0.167 4.517 4.350 0.000 0.000 0.281 663 T C 1.212 176.012 174.700 0.167 0.000 0.981 663 T CA -0.436 61.790 62.100 0.210 0.000 0.955 663 T CB 1.105 70.049 68.868 0.127 0.000 1.060 663 T HN 0.174 nan 8.240 nan 0.000 0.531 664 E N -0.243 119.957 120.200 -0.001 0.000 2.107 664 E HA -0.014 4.336 4.350 0.000 0.000 0.191 664 E C 0.066 176.465 176.600 -0.336 0.000 0.982 664 E CA 0.921 57.200 56.400 -0.202 0.000 0.809 664 E CB 0.056 29.533 29.700 -0.373 0.000 0.756 664 E HN 0.676 nan 8.360 nan 0.000 0.459 665 H N -1.618 117.460 119.070 0.013 0.000 2.771 665 H HA 0.253 4.809 4.556 0.000 0.000 0.367 665 H C -0.640 174.438 175.328 -0.417 0.000 1.172 665 H CA -0.805 55.186 56.048 -0.096 0.000 1.186 665 H CB 1.773 31.487 29.762 -0.080 0.000 1.790 665 H HN -0.134 nan 8.280 nan 0.000 0.556 666 S N 2.317 117.760 115.700 -0.427 0.000 2.562 666 S HA 0.133 4.603 4.470 0.000 0.000 0.281 666 S C -2.056 172.294 174.600 -0.417 0.000 1.333 666 S CA -1.179 56.524 58.200 -0.828 0.000 1.052 666 S CB 0.105 63.054 63.200 -0.419 0.000 0.884 666 S HN 0.455 nan 8.310 nan 0.000 0.506 667 P HA 0.298 nan 4.420 nan 0.000 0.272 667 P C -2.743 174.481 177.300 -0.126 0.000 1.240 667 P CA -1.539 61.455 63.100 -0.177 0.000 0.791 667 P CB -0.756 30.873 31.700 -0.119 0.000 0.978 668 P HA 0.203 nan 4.420 nan 0.000 0.276 668 P C -0.872 176.397 177.300 -0.053 0.000 1.243 668 P CA 0.192 63.252 63.100 -0.066 0.000 0.768 668 P CB 0.402 32.071 31.700 -0.052 0.000 0.856 669 L N 5.532 126.724 121.223 -0.053 0.000 2.341 669 L HA 0.557 4.897 4.340 0.000 0.000 0.267 669 L C -1.972 174.872 176.870 -0.043 0.000 1.009 669 L CA -2.457 52.360 54.840 -0.038 0.000 0.819 669 L CB 0.515 42.555 42.059 -0.031 0.000 1.323 669 L HN 0.269 nan 8.230 nan 0.000 0.425 670 P HA 0.232 nan 4.420 nan 0.000 0.269 670 P C -2.425 174.839 177.300 -0.061 0.000 1.215 670 P CA -0.683 62.399 63.100 -0.030 0.000 0.780 670 P CB -0.359 31.343 31.700 0.002 0.000 0.898 671 P HA -0.039 nan 4.420 nan 0.000 0.271 671 P C -0.448 176.741 177.300 -0.185 0.000 1.244 671 P CA -0.027 62.889 63.100 -0.305 0.000 0.793 671 P CB 0.052 31.415 31.700 -0.561 0.000 0.984 672 Y N -3.436 116.863 120.300 -0.002 0.000 4.079 672 Y HA -0.218 4.332 4.550 0.000 0.000 0.223 672 Y C 0.958 176.858 175.900 -0.000 0.000 1.155 672 Y CA 1.017 59.117 58.100 -0.001 0.000 1.805 672 Y CB -3.232 35.227 38.460 -0.001 0.000 1.571 672 Y HN 0.424 nan 8.280 nan 0.000 0.654 673 T N -1.323 113.272 114.554 0.068 0.000 2.943 673 T HA 0.752 5.102 4.350 0.000 0.000 0.284 673 T C -1.644 173.079 174.700 0.038 0.000 1.015 673 T CA -1.795 60.335 62.100 0.050 0.000 1.042 673 T CB 2.543 71.426 68.868 0.024 0.000 1.055 673 T HN -0.002 nan 8.240 nan 0.000 0.500 674 P HA 0.326 nan 4.420 nan 0.000 0.271 674 P C -2.678 174.636 177.300 0.023 0.000 1.233 674 P CA -1.243 61.874 63.100 0.028 0.000 0.789 674 P CB -1.018 30.695 31.700 0.022 0.000 0.951 675 P HA 0.064 nan 4.420 nan 0.000 0.266 675 P C 0.052 177.368 177.300 0.027 0.000 1.195 675 P CA 0.236 63.349 63.100 0.022 0.000 0.768 675 P CB 0.010 31.717 31.700 0.013 0.000 0.838 676 T N 0.259 114.847 114.554 0.056 0.000 2.918 676 T HA 0.485 4.835 4.350 0.000 0.000 0.283 676 T C -0.176 174.521 174.700 -0.005 0.000 1.001 676 T CA -0.916 61.232 62.100 0.081 0.000 1.041 676 T CB 0.731 69.746 68.868 0.245 0.000 1.028 676 T HN 0.250 nan 8.240 nan 0.000 0.511 677 L N 1.737 122.891 121.223 -0.115 0.000 2.294 677 L HA 0.457 4.797 4.340 0.000 0.000 0.283 677 L C 0.019 176.555 176.870 -0.556 0.000 1.015 677 L CA -0.808 53.884 54.840 -0.247 0.000 0.831 677 L CB 1.331 43.273 42.059 -0.194 0.000 1.217 677 L HN 0.825 nan 8.230 nan 0.000 0.420 678 K N 5.624 125.631 120.400 -0.656 0.000 2.285 678 K HA 0.299 4.619 4.320 0.000 0.000 0.286 678 K C 0.009 176.269 176.600 -0.566 0.000 1.072 678 K CA -0.379 55.327 56.287 -0.968 0.000 0.913 678 K CB 0.672 32.757 32.500 -0.691 0.000 1.067 678 K HN 0.729 nan 8.250 nan 0.000 0.479 679 L N 4.695 125.527 121.223 -0.651 0.000 2.910 679 L HA 0.180 4.520 4.340 0.000 0.000 0.252 679 L C 1.850 178.634 176.870 -0.144 0.000 1.195 679 L CA -0.403 54.184 54.840 -0.422 0.000 1.003 679 L CB -0.010 41.714 42.059 -0.559 0.000 1.328 679 L HN 0.665 nan 8.230 nan 0.000 0.540 680 R N 1.981 122.415 120.500 -0.110 0.000 2.127 680 R HA -0.157 4.183 4.340 0.000 0.000 0.238 680 R C 1.572 177.919 176.300 0.078 0.000 1.134 680 R CA 1.661 57.812 56.100 0.085 0.000 0.975 680 R CB -0.070 30.254 30.300 0.040 0.000 0.865 680 R HN 0.597 nan 8.270 nan 0.000 0.447 681 N N 0.637 119.348 118.700 0.018 0.000 2.521 681 N HA -0.098 4.642 4.740 0.000 0.000 0.188 681 N C 1.474 177.008 175.510 0.040 0.000 1.146 681 N CA 0.763 53.825 53.050 0.021 0.000 0.893 681 N CB -0.368 38.116 38.487 -0.005 0.000 0.975 681 N HN 0.509 nan 8.380 nan 0.000 0.451 682 I N -3.570 117.042 120.570 0.070 0.000 4.081 682 I HA 0.385 4.555 4.170 0.000 0.000 0.333 682 I C -0.306 175.874 176.117 0.104 0.000 1.413 682 I CA -0.712 60.636 61.300 0.079 0.000 1.110 682 I CB 0.124 38.168 38.000 0.073 0.000 1.082 682 I HN -0.124 nan 8.210 nan 0.000 0.402 683 L N 2.235 123.534 121.223 0.127 0.000 2.276 683 L HA 0.473 4.813 4.340 0.000 0.000 0.286 683 L C -0.287 176.624 176.870 0.067 0.000 1.061 683 L CA 0.089 54.984 54.840 0.093 0.000 0.807 683 L CB 0.898 43.034 42.059 0.129 0.000 1.177 683 L HN 0.056 nan 8.230 nan 0.000 0.429 684 D N 4.354 124.795 120.400 0.068 0.000 2.344 684 D HA 0.077 4.717 4.640 0.000 0.000 0.253 684 D C 0.820 177.156 176.300 0.059 0.000 1.255 684 D CA 0.304 54.351 54.000 0.078 0.000 0.894 684 D CB 0.597 41.473 40.800 0.127 0.000 1.067 684 D HN 0.642 nan 8.370 nan 0.000 0.492 685 L N 2.067 123.315 121.223 0.042 0.000 2.554 685 L HA 0.063 4.403 4.340 0.000 0.000 0.226 685 L C 0.703 177.582 176.870 0.015 0.000 1.137 685 L CA 0.354 55.211 54.840 0.027 0.000 0.863 685 L CB 0.134 42.209 42.059 0.025 0.000 0.985 685 L HN 0.215 nan 8.230 nan 0.000 0.451 686 S N 0.178 115.889 115.700 0.019 0.000 2.204 686 S HA 0.278 4.748 4.470 0.000 0.000 0.178 686 S C -2.320 172.283 174.600 0.005 0.000 1.493 686 S CA -0.806 57.394 58.200 0.001 0.000 1.266 686 S CB 0.488 63.689 63.200 0.003 0.000 1.232 686 S HN 0.040 nan 8.310 nan 0.000 0.406 687 P HA 0.298 nan 4.420 nan 0.000 0.280 687 P C -0.399 176.886 177.300 -0.024 0.000 1.244 687 P CA -0.430 62.663 63.100 -0.011 0.000 0.784 687 P CB 0.531 32.220 31.700 -0.018 0.000 0.913 688 F N 2.264 122.130 119.950 -0.141 0.000 2.518 688 F HA 0.206 4.733 4.527 0.000 0.000 0.359 688 F C 0.367 176.088 175.800 -0.131 0.000 1.118 688 F CA 1.266 59.182 58.000 -0.140 0.000 1.287 688 F CB 0.689 39.576 39.000 -0.188 0.000 1.132 688 F HN 0.225 nan 8.300 nan 0.000 0.587 689 T N 4.736 119.071 114.554 -0.365 0.000 2.900 689 T HA 0.647 4.997 4.350 0.000 0.000 0.295 689 T C -1.194 173.438 174.700 -0.112 0.000 1.044 689 T CA -0.611 61.394 62.100 -0.158 0.000 0.995 689 T CB 1.913 70.674 68.868 -0.179 0.000 1.072 689 T HN 0.376 nan 8.240 nan 0.000 0.473 690 V N 2.012 121.940 119.914 0.023 0.000 2.962 690 V HA 0.693 4.813 4.120 0.000 0.000 0.313 690 V C 0.359 176.472 176.094 0.031 0.000 1.099 690 V CA -0.899 61.439 62.300 0.063 0.000 0.971 690 V CB 2.558 34.466 31.823 0.141 0.000 1.028 690 V HN 1.125 nan 8.190 nan 0.000 0.430 691 T N -1.092 113.480 114.554 0.030 0.000 2.874 691 T HA 0.216 4.566 4.350 0.000 0.000 0.281 691 T C 0.872 175.599 174.700 0.045 0.000 0.994 691 T CA 0.104 62.224 62.100 0.034 0.000 1.015 691 T CB 1.097 69.982 68.868 0.028 0.000 1.028 691 T HN 0.803 nan 8.240 nan 0.000 0.523 692 D N 1.099 121.535 120.400 0.061 0.000 2.218 692 D HA -0.113 4.527 4.640 0.000 0.000 0.204 692 D C 1.598 177.917 176.300 0.031 0.000 0.976 692 D CA 0.928 54.954 54.000 0.044 0.000 0.853 692 D CB -0.467 40.362 40.800 0.048 0.000 0.939 692 D HN 0.569 nan 8.370 nan 0.000 0.481 693 L N 0.250 121.499 121.223 0.043 0.000 2.611 693 L HA 0.142 4.482 4.340 0.000 0.000 0.229 693 L C 0.287 177.173 176.870 0.026 0.000 1.137 693 L CA 0.019 54.878 54.840 0.032 0.000 0.901 693 L CB -0.197 41.886 42.059 0.041 0.000 1.098 693 L HN -0.161 nan 8.230 nan 0.000 0.456 694 T N 1.899 116.470 114.554 0.029 0.000 2.779 694 T HA 0.182 4.532 4.350 0.000 0.000 0.296 694 T C -2.276 172.436 174.700 0.020 0.000 0.938 694 T CA -1.097 61.021 62.100 0.030 0.000 1.119 694 T CB 0.716 69.611 68.868 0.045 0.000 0.891 694 T HN -0.111 nan 8.240 nan 0.000 0.526 695 P HA 0.070 nan 4.420 nan 0.000 0.264 695 P C 1.096 178.401 177.300 0.009 0.000 1.183 695 P CA -0.221 62.887 63.100 0.014 0.000 0.763 695 P CB 0.424 32.136 31.700 0.020 0.000 0.807 696 M N 2.503 122.097 119.600 -0.010 0.000 2.213 696 M HA -0.151 4.329 4.480 0.000 0.000 0.263 696 M C 1.725 178.030 176.300 0.008 0.000 1.062 696 M CA 1.813 57.088 55.300 -0.042 0.000 1.105 696 M CB -1.181 31.339 32.600 -0.134 0.000 1.385 696 M HN 0.482 nan 8.290 nan 0.000 0.417 697 E N -0.166 120.055 120.200 0.035 0.000 2.085 697 E HA -0.211 4.139 4.350 0.000 0.000 0.194 697 E C 1.978 178.594 176.600 0.027 0.000 0.994 697 E CA 1.467 57.889 56.400 0.036 0.000 0.801 697 E CB -0.643 29.074 29.700 0.029 0.000 0.743 697 E HN 0.471 nan 8.360 nan 0.000 0.453 698 I N 1.271 121.857 120.570 0.027 0.000 2.252 698 I HA -0.212 3.958 4.170 0.000 0.000 0.245 698 I C 2.434 178.578 176.117 0.045 0.000 1.102 698 I CA 0.691 62.010 61.300 0.031 0.000 1.385 698 I CB -0.143 37.878 38.000 0.035 0.000 1.064 698 I HN 0.044 nan 8.210 nan 0.000 0.414 699 V N 0.548 120.496 119.914 0.057 0.000 2.287 699 V HA -0.257 3.863 4.120 0.000 0.000 0.248 699 V C 2.466 178.653 176.094 0.156 0.000 1.053 699 V CA 1.604 63.969 62.300 0.109 0.000 1.027 699 V CB -0.502 31.368 31.823 0.077 0.000 0.646 699 V HN 0.231 nan 8.190 nan 0.000 0.447 700 V N 0.283 120.238 119.914 0.068 0.000 2.343 700 V HA -0.298 3.822 4.120 0.000 0.000 0.247 700 V C 2.337 178.477 176.094 0.076 0.000 1.051 700 V CA 2.415 64.747 62.300 0.053 0.000 1.036 700 V CB -0.681 31.158 31.823 0.026 0.000 0.654 700 V HN 0.612 nan 8.190 nan 0.000 0.451 701 D N 0.025 120.450 120.400 0.042 0.000 2.104 701 D HA -0.160 4.480 4.640 0.000 0.000 0.194 701 D C 1.977 178.273 176.300 -0.007 0.000 0.994 701 D CA 1.479 55.486 54.000 0.012 0.000 0.830 701 D CB -0.191 40.610 40.800 0.001 0.000 0.959 701 D HN 0.427 nan 8.370 nan 0.000 0.452 702 I N -0.500 120.056 120.570 -0.023 0.000 2.286 702 I HA -0.253 3.917 4.170 0.000 0.000 0.248 702 I C 1.916 177.898 176.117 -0.224 0.000 1.115 702 I CA 0.588 61.788 61.300 -0.167 0.000 1.392 702 I CB -0.221 37.634 38.000 -0.241 0.000 1.065 702 I HN 0.017 nan 8.210 nan 0.000 0.418 703 F N 0.754 120.593 119.950 -0.185 0.000 2.102 703 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 703 F C 2.793 178.518 175.800 -0.126 0.000 1.105 703 F CA 1.670 59.575 58.000 -0.159 0.000 1.239 703 F CB -0.363 38.572 39.000 -0.108 0.000 0.991 703 F HN -0.103 nan 8.300 nan 0.000 0.474 704 R N 0.705 121.257 120.500 0.088 0.000 2.073 704 R HA -0.159 4.181 4.340 0.000 0.000 0.234 704 R C 2.052 178.336 176.300 -0.028 0.000 1.134 704 R CA 1.714 57.830 56.100 0.025 0.000 0.952 704 R CB -0.176 30.130 30.300 0.010 0.000 0.850 704 R HN 0.193 nan 8.270 nan 0.000 0.433 705 K N -0.033 120.334 120.400 -0.056 0.000 2.217 705 K HA -0.024 4.296 4.320 0.000 0.000 0.202 705 K C 1.841 178.382 176.600 -0.098 0.000 1.051 705 K CA 0.917 57.162 56.287 -0.069 0.000 0.952 705 K CB 0.157 32.616 32.500 -0.068 0.000 0.736 705 K HN 0.258 nan 8.250 nan 0.000 0.453 706 L N -0.621 120.506 121.223 -0.159 0.000 2.590 706 L HA 0.194 4.534 4.340 0.000 0.000 0.227 706 L C 0.700 177.472 176.870 -0.164 0.000 1.099 706 L CA 0.026 54.752 54.840 -0.191 0.000 0.872 706 L CB 0.241 42.099 42.059 -0.334 0.000 1.088 706 L HN 0.316 nan 8.230 nan 0.000 0.479 707 G N 1.985 110.704 108.800 -0.135 0.000 2.333 707 G HA2 -0.258 3.702 3.960 0.000 0.000 0.296 707 G HA3 -0.258 3.702 3.960 0.000 0.000 0.296 707 G C -0.059 174.770 174.900 -0.118 0.000 1.059 707 G CA -0.100 44.949 45.100 -0.084 0.000 1.050 707 G HN 0.207 nan 8.290 nan 0.000 0.508 708 L N -1.181 119.906 121.223 -0.227 0.000 2.395 708 L HA 0.515 4.855 4.340 0.000 0.000 0.269 708 L C 1.888 178.687 176.870 -0.117 0.000 1.133 708 L CA -0.991 53.658 54.840 -0.318 0.000 0.812 708 L CB 0.776 42.366 42.059 -0.781 0.000 1.125 708 L HN 0.156 nan 8.230 nan 0.000 0.452 709 R N 0.410 120.858 120.500 -0.086 0.000 2.062 709 R HA -0.010 4.330 4.340 0.000 0.000 0.226 709 R C 0.251 176.588 176.300 0.062 0.000 1.125 709 R CA 0.928 57.036 56.100 0.012 0.000 0.966 709 R CB 0.145 30.444 30.300 -0.002 0.000 0.861 709 R HN 0.707 nan 8.270 nan 0.000 0.433 710 Q N -1.609 118.137 119.800 -0.090 0.000 2.693 710 Q HA 0.371 4.711 4.340 0.000 0.000 0.306 710 Q C -1.356 174.538 176.000 -0.177 0.000 0.969 710 Q CA -0.969 54.807 55.803 -0.044 0.000 0.757 710 Q CB 1.560 30.175 28.738 -0.205 0.000 1.494 710 Q HN 0.094 nan 8.270 nan 0.000 0.459 711 C N 1.057 120.338 119.300 -0.032 0.000 2.701 711 C HA 0.675 5.135 4.460 0.000 0.000 0.336 711 C C -1.054 173.925 174.990 -0.018 0.000 1.123 711 C CA -0.503 58.498 59.018 -0.027 0.000 1.326 711 C CB 0.537 28.346 27.740 0.114 0.000 1.833 711 C HN 0.741 nan 8.230 nan 0.000 0.473 712 L N 5.681 126.882 121.223 -0.038 0.000 2.307 712 L HA 0.700 5.040 4.340 0.000 0.000 0.282 712 L C -0.261 176.614 176.870 0.008 0.000 1.051 712 L CA -0.558 54.266 54.840 -0.028 0.000 0.804 712 L CB 1.447 43.482 42.059 -0.041 0.000 1.197 712 L HN 0.392 nan 8.230 nan 0.000 0.431 713 V N 0.934 120.856 119.914 0.013 0.000 2.435 713 V HA 0.577 4.697 4.120 0.000 0.000 0.290 713 V C 0.246 176.355 176.094 0.026 0.000 1.030 713 V CA -0.520 61.794 62.300 0.024 0.000 0.881 713 V CB 1.585 33.421 31.823 0.023 0.000 0.983 713 V HN 0.916 nan 8.190 nan 0.000 0.445 714 T N 0.461 115.034 114.554 0.032 0.000 2.908 714 T HA 0.666 5.016 4.350 0.000 0.000 0.290 714 T C -0.940 173.816 174.700 0.093 0.000 1.034 714 T CA -0.694 61.431 62.100 0.042 0.000 1.010 714 T CB 1.862 70.733 68.868 0.004 0.000 1.068 714 T HN 0.822 nan 8.240 nan 0.000 0.481 715 H N 1.435 120.500 119.070 -0.008 0.000 2.708 715 H HA 0.439 4.995 4.556 0.000 0.000 0.320 715 H C -0.028 175.296 175.328 -0.008 0.000 0.991 715 H CA -0.315 55.729 56.048 -0.006 0.000 1.243 715 H CB 0.109 29.869 29.762 -0.003 0.000 1.446 715 H HN 0.721 nan 8.280 nan 0.000 0.502 716 N N 4.105 122.577 118.700 -0.380 0.000 2.727 716 N HA -0.188 4.552 4.740 0.000 0.000 0.249 716 N C 1.077 176.488 175.510 -0.165 0.000 1.048 716 N CA 1.672 54.530 53.050 -0.320 0.000 0.714 716 N CB -1.355 36.846 38.487 -0.475 0.000 0.959 716 N HN 1.185 nan 8.380 nan 0.000 0.544 717 G N -1.389 107.352 108.800 -0.100 0.000 2.179 717 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 717 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 717 G C 0.123 174.999 174.900 -0.039 0.000 0.977 717 G CA 0.669 45.731 45.100 -0.063 0.000 0.641 717 G HN 0.630 nan 8.290 nan 0.000 0.533 718 R N -0.435 120.048 120.500 -0.029 0.000 2.598 718 R HA 0.685 5.025 4.340 0.000 0.000 0.279 718 R C -0.166 176.148 176.300 0.024 0.000 0.984 718 R CA -1.039 55.063 56.100 0.003 0.000 0.999 718 R CB 1.650 31.961 30.300 0.019 0.000 1.114 718 R HN 0.236 nan 8.270 nan 0.000 0.493 719 L N 2.479 123.717 121.223 0.025 0.000 2.367 719 L HA 0.097 4.437 4.340 0.000 0.000 0.275 719 L C 0.200 177.094 176.870 0.040 0.000 1.129 719 L CA 0.539 55.397 54.840 0.029 0.000 0.839 719 L CB 0.511 42.587 42.059 0.028 0.000 1.133 719 L HN 0.708 nan 8.230 nan 0.000 0.453 720 L N 3.692 124.939 121.223 0.039 0.000 2.730 720 L HA 0.517 4.857 4.340 0.000 0.000 0.236 720 L C 0.704 177.585 176.870 0.019 0.000 1.061 720 L CA 0.623 55.484 54.840 0.036 0.000 0.898 720 L CB 0.751 42.838 42.059 0.047 0.000 1.270 720 L HN 0.831 nan 8.230 nan 0.000 0.500 721 G N -0.278 108.530 108.800 0.014 0.000 2.428 721 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 721 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 721 G C -2.127 172.769 174.900 -0.008 0.000 1.303 721 G CA -0.314 44.785 45.100 -0.001 0.000 0.825 721 G HN -0.087 nan 8.290 nan 0.000 0.484 722 I N -0.751 119.805 120.570 -0.024 0.000 2.894 722 I HA 0.717 4.887 4.170 0.000 0.000 0.302 722 I C -1.469 174.632 176.117 -0.027 0.000 1.188 722 I CA -1.474 59.807 61.300 -0.033 0.000 1.014 722 I CB 2.267 40.233 38.000 -0.058 0.000 1.242 722 I HN 0.444 nan 8.210 nan 0.000 0.430 723 I N 5.303 125.874 120.570 0.003 0.000 2.468 723 I HA 0.256 4.426 4.170 0.000 0.000 0.284 723 I C -0.097 176.064 176.117 0.073 0.000 1.038 723 I CA -0.462 60.847 61.300 0.015 0.000 1.083 723 I CB 2.112 40.133 38.000 0.036 0.000 1.223 723 I HN 0.574 nan 8.210 nan 0.000 0.443 724 T N 1.216 115.770 114.554 -0.000 0.000 2.902 724 T HA 0.273 4.623 4.350 0.000 0.000 0.280 724 T C 1.032 175.706 174.700 -0.044 0.000 0.992 724 T CA -0.629 61.491 62.100 0.033 0.000 1.015 724 T CB 2.179 71.051 68.868 0.007 0.000 1.044 724 T HN 0.696 nan 8.240 nan 0.000 0.520 725 K N 0.682 121.113 120.400 0.052 0.000 2.113 725 K HA -0.195 4.125 4.320 0.000 0.000 0.208 725 K C 2.214 178.740 176.600 -0.123 0.000 1.047 725 K CA 1.684 57.942 56.287 -0.048 0.000 0.928 725 K CB -0.192 32.368 32.500 0.100 0.000 0.716 725 K HN 0.708 nan 8.250 nan 0.000 0.446 726 K N 0.341 120.708 120.400 -0.055 0.000 2.097 726 K HA -0.151 4.169 4.320 0.000 0.000 0.205 726 K C 1.452 178.013 176.600 -0.064 0.000 1.050 726 K CA 1.877 58.138 56.287 -0.043 0.000 0.938 726 K CB 0.025 32.519 32.500 -0.010 0.000 0.718 726 K HN 0.170 nan 8.250 nan 0.000 0.442 727 D N 0.210 120.560 120.400 -0.083 0.000 2.149 727 D HA -0.155 4.485 4.640 0.000 0.000 0.198 727 D C 1.823 178.056 176.300 -0.112 0.000 0.990 727 D CA 1.084 55.032 54.000 -0.086 0.000 0.839 727 D CB -0.087 40.654 40.800 -0.098 0.000 0.948 727 D HN 0.059 nan 8.370 nan 0.000 0.460 728 V N 0.717 120.496 119.914 -0.226 0.000 2.453 728 V HA -0.139 3.981 4.120 0.000 0.000 0.247 728 V C 2.577 178.622 176.094 -0.083 0.000 1.048 728 V CA 0.831 62.986 62.300 -0.243 0.000 1.049 728 V CB -0.271 31.211 31.823 -0.569 0.000 0.672 728 V HN 0.198 nan 8.190 nan 0.000 0.457 729 L N -0.463 120.708 121.223 -0.086 0.000 2.093 729 L HA -0.131 4.209 4.340 0.000 0.000 0.208 729 L C 2.592 179.455 176.870 -0.013 0.000 1.085 729 L CA 1.501 56.319 54.840 -0.035 0.000 0.755 729 L CB -0.495 41.545 42.059 -0.032 0.000 0.904 729 L HN 0.286 nan 8.230 nan 0.000 0.435 730 K N -0.939 119.457 120.400 -0.008 0.000 2.148 730 K HA -0.212 4.108 4.320 0.000 0.000 0.204 730 K C 1.987 178.596 176.600 0.016 0.000 1.050 730 K CA 1.209 57.495 56.287 -0.000 0.000 0.942 730 K CB -0.200 32.302 32.500 0.003 0.000 0.724 730 K HN 0.340 nan 8.250 nan 0.000 0.446 731 H N 1.087 120.122 119.070 -0.059 0.000 2.395 731 H HA 0.053 4.609 4.556 0.000 0.000 0.299 731 H C 1.765 177.075 175.328 -0.031 0.000 1.070 731 H CA 1.219 57.237 56.048 -0.050 0.000 1.356 731 H CB 0.020 29.742 29.762 -0.067 0.000 1.401 731 H HN 0.048 nan 8.280 nan 0.000 0.524 732 I N 0.165 120.672 120.570 -0.105 0.000 2.286 732 I HA -0.147 4.023 4.170 0.000 0.000 0.245 732 I C 2.650 178.706 176.117 -0.102 0.000 1.104 732 I CA 0.874 62.125 61.300 -0.082 0.000 1.397 732 I CB -0.431 37.598 38.000 0.048 0.000 1.072 732 I HN 0.422 nan 8.210 nan 0.000 0.417 733 A N 0.008 122.773 122.820 -0.091 0.000 1.933 733 A HA -0.264 4.056 4.320 0.000 0.000 0.218 733 A C 2.324 179.811 177.584 -0.161 0.000 1.175 733 A CA 1.537 53.501 52.037 -0.122 0.000 0.628 733 A CB -0.616 18.343 19.000 -0.068 0.000 0.814 733 A HN 0.479 nan 8.150 nan 0.000 0.444 734 Q N -1.014 118.700 119.800 -0.144 0.000 2.167 734 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 734 Q C 1.928 177.831 176.000 -0.162 0.000 0.970 734 Q CA 1.387 57.112 55.803 -0.129 0.000 0.855 734 Q CB -0.122 28.558 28.738 -0.097 0.000 0.911 734 Q HN 0.750 nan 8.270 nan 0.000 0.438 735 M N -0.940 118.521 119.600 -0.231 0.000 2.419 735 M HA -0.019 4.461 4.480 0.000 0.000 0.264 735 M C 2.052 178.152 176.300 -0.333 0.000 1.082 735 M CA 0.864 56.038 55.300 -0.211 0.000 1.119 735 M CB 0.094 32.586 32.600 -0.181 0.000 1.398 735 M HN 0.196 nan 8.290 nan 0.000 0.453 736 A N 0.404 122.897 122.820 -0.544 0.000 1.874 736 A HA -0.056 4.264 4.320 0.000 0.000 0.214 736 A C 1.435 178.887 177.584 -0.219 0.000 1.189 736 A CA 1.140 52.702 52.037 -0.792 0.000 0.615 736 A CB -0.522 17.947 19.000 -0.886 0.000 0.830 736 A HN 0.387 nan 8.150 nan 0.000 0.443 737 N N 0.053 118.659 118.700 -0.155 0.000 3.193 737 N HA 0.166 4.906 4.740 0.000 0.000 0.312 737 N C 0.489 175.984 175.510 -0.026 0.000 1.261 737 N CA 0.171 53.180 53.050 -0.068 0.000 1.208 737 N CB 0.203 38.649 38.487 -0.069 0.000 1.471 737 N HN 0.565 nan 8.380 nan 0.000 0.548 738 Q N 0.303 120.128 119.800 0.041 0.000 2.418 738 Q HA 0.422 4.762 4.340 0.000 0.000 0.176 738 Q C -0.164 175.827 176.000 -0.015 0.000 0.747 738 Q CA 1.166 57.000 55.803 0.052 0.000 0.776 738 Q CB 0.237 29.057 28.738 0.137 0.000 1.118 738 Q HN 0.367 nan 8.270 nan 0.000 0.570 745 F N 1.271 121.241 119.950 0.033 0.000 2.473 745 F HA 0.145 4.672 4.527 -0.000 0.000 0.294 745 F C 2.110 177.988 175.800 0.130 0.000 1.103 745 F CA 1.914 59.955 58.000 0.069 0.000 1.442 745 F CB 0.121 39.143 39.000 0.037 0.000 1.097 745 F HN 0.381 nan 8.300 nan 0.000 0.547 746 N N 1.037 119.848 118.700 0.184 0.000 2.069 746 N HA -0.190 4.550 4.740 0.000 0.000 0.191 746 N C 1.572 177.078 175.510 -0.006 0.000 1.031 746 N CA 1.814 54.914 53.050 0.084 0.000 0.852 746 N CB -0.375 38.163 38.487 0.084 0.000 1.018 746 N HN 0.423 nan 8.380 nan 0.000 0.423 747 E N -0.884 119.323 120.200 0.011 0.000 2.265 747 E HA -0.167 4.183 4.350 0.000 0.000 0.196 747 E C 1.336 177.915 176.600 -0.036 0.000 0.996 747 E CA 0.413 56.808 56.400 -0.009 0.000 0.832 747 E CB -0.177 29.532 29.700 0.016 0.000 0.756 747 E HN 0.404 nan 8.360 nan 0.000 0.491 748 F N 1.099 120.907 119.950 -0.236 0.000 2.187 748 F HA -0.044 4.483 4.527 0.000 0.000 0.295 748 F C 1.753 177.387 175.800 -0.277 0.000 1.091 748 F CA 0.969 58.784 58.000 -0.309 0.000 1.308 748 F CB -0.093 38.600 39.000 -0.512 0.000 1.030 748 F HN -0.116 nan 8.300 nan 0.000 0.487 749 L N 0.314 121.249 121.223 -0.479 0.000 2.131 749 L HA -0.173 4.167 4.340 0.000 0.000 0.210 749 L C 2.363 179.036 176.870 -0.328 0.000 1.092 749 L CA 1.358 55.920 54.840 -0.464 0.000 0.759 749 L CB -0.736 41.207 42.059 -0.194 0.000 0.903 749 L HN 0.217 nan 8.230 nan 0.000 0.435 750 E N -0.187 119.880 120.200 -0.221 0.000 2.077 750 E HA -0.199 4.151 4.350 0.000 0.000 0.193 750 E C 2.273 178.769 176.600 -0.174 0.000 0.989 750 E CA 1.437 57.748 56.400 -0.149 0.000 0.800 750 E CB -0.172 29.475 29.700 -0.089 0.000 0.746 750 E HN 0.311 nan 8.360 nan 0.000 0.452 751 V N 2.008 121.787 119.914 -0.225 0.000 2.324 751 V HA -0.229 3.891 4.120 0.000 0.000 0.250 751 V C 1.744 177.700 176.094 -0.231 0.000 1.060 751 V CA 1.275 63.451 62.300 -0.208 0.000 1.042 751 V CB -0.626 31.060 31.823 -0.228 0.000 0.650 751 V HN 0.136 nan 8.190 nan 0.000 0.450 752 L N 0.000 121.017 121.223 -0.343 0.000 2.949 752 L HA 0.000 4.340 4.340 0.000 0.000 0.249 752 L CA 0.000 54.678 54.840 -0.270 0.000 0.813 752 L CB 0.000 41.850 42.059 -0.348 0.000 0.961 752 L HN 0.000 nan 8.230 nan 0.000 0.502