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 2j9l_1_A 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 XXXXXXXFNE FLEV 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 0.000 175.390 175.328 0.104 0.000 0.993 578 H CA 0.000 56.094 56.048 0.076 0.000 1.023 578 H CB 0.000 29.795 29.762 0.055 0.000 1.292 579 K N 2.192 122.639 120.400 0.079 0.000 2.213 579 K HA 0.388 4.708 4.320 0.000 0.000 0.270 579 K C -0.477 176.162 176.600 0.065 0.000 1.002 579 K CA 0.035 56.371 56.287 0.082 0.000 0.868 579 K CB 1.266 33.802 32.500 0.060 0.000 1.093 579 K HN 0.495 nan 8.250 nan 0.000 0.454 580 T N 4.808 119.403 114.554 0.069 0.000 2.814 580 T HA 0.382 4.732 4.350 0.000 0.000 0.297 580 T C 0.185 174.880 174.700 -0.009 0.000 0.956 580 T CA -0.270 61.849 62.100 0.030 0.000 1.123 580 T CB -0.006 68.890 68.868 0.046 0.000 0.902 580 T HN 0.413 nan 8.240 nan 0.000 0.528 581 L N 3.853 125.059 121.223 -0.029 0.000 2.260 581 L HA 0.649 4.990 4.340 0.000 0.000 0.265 581 L C 1.879 178.710 176.870 -0.066 0.000 1.015 581 L CA -1.298 53.523 54.840 -0.032 0.000 0.826 581 L CB 0.793 42.850 42.059 -0.004 0.000 1.373 581 L HN 0.680 nan 8.230 nan 0.000 0.450 582 A N 0.652 123.445 122.820 -0.045 0.000 1.933 582 A HA -0.180 4.140 4.320 0.000 0.000 0.218 582 A C 1.993 179.549 177.584 -0.047 0.000 1.175 582 A CA 2.077 54.084 52.037 -0.050 0.000 0.628 582 A CB -0.654 18.340 19.000 -0.010 0.000 0.814 582 A HN 0.825 nan 8.150 nan 0.000 0.444 583 M N -1.658 117.927 119.600 -0.026 0.000 2.394 583 M HA -0.016 4.465 4.480 0.000 0.000 0.264 583 M C 0.520 176.801 176.300 -0.032 0.000 1.073 583 M CA 1.678 56.966 55.300 -0.020 0.000 1.111 583 M CB -0.610 31.986 32.600 -0.006 0.000 1.401 583 M HN 0.062 nan 8.290 nan 0.000 0.448 584 D N 1.024 121.397 120.400 -0.045 0.000 2.277 584 D HA -0.001 4.640 4.640 0.000 0.000 0.208 584 D C 2.083 178.345 176.300 -0.064 0.000 0.962 584 D CA 1.035 55.009 54.000 -0.044 0.000 0.865 584 D CB 0.334 41.109 40.800 -0.041 0.000 0.939 584 D HN 0.360 nan 8.370 nan 0.000 0.510 585 V N 1.022 120.876 119.914 -0.100 0.000 3.455 585 V HA 0.079 4.199 4.120 0.000 0.000 0.250 585 V C 1.175 177.219 176.094 -0.083 0.000 1.230 585 V CA -0.001 62.226 62.300 -0.121 0.000 1.105 585 V CB 0.020 31.693 31.823 -0.250 0.000 0.850 585 V HN 0.179 nan 8.190 nan 0.000 0.461 586 M N 0.929 120.489 119.600 -0.066 0.000 2.247 586 M HA 0.197 4.677 4.480 0.000 0.000 0.318 586 M C -0.275 176.005 176.300 -0.032 0.000 1.054 586 M CA 0.937 56.211 55.300 -0.042 0.000 1.117 586 M CB 0.167 32.751 32.600 -0.026 0.000 1.515 586 M HN -0.080 nan 8.290 nan 0.000 0.442 587 K N 3.063 123.445 120.400 -0.030 0.000 2.123 587 K HA 0.611 4.931 4.320 0.000 0.000 0.259 587 K C -2.576 174.006 176.600 -0.030 0.000 0.960 587 K CA -1.755 54.517 56.287 -0.025 0.000 0.872 587 K CB 1.226 33.710 32.500 -0.026 0.000 1.079 587 K HN 0.507 nan 8.250 nan 0.000 0.440 588 P HA 0.171 nan 4.420 nan 0.000 0.274 588 P C -0.073 177.225 177.300 -0.004 0.000 1.231 588 P CA -0.373 62.724 63.100 -0.005 0.000 0.790 588 P CB 0.801 32.503 31.700 0.003 0.000 0.951 589 R N 1.389 121.891 120.500 0.003 0.000 2.542 589 R HA 0.274 4.614 4.340 0.000 0.000 0.227 589 R C 1.911 178.213 176.300 0.003 0.000 1.257 589 R CA -0.603 55.497 56.100 0.001 0.000 1.053 589 R CB -0.734 29.569 30.300 0.004 0.000 1.463 589 R HN 0.476 nan 8.270 nan 0.000 0.550 590 R N 0.442 120.944 120.500 0.002 0.000 2.070 590 R HA -0.036 4.304 4.340 0.000 0.000 0.233 590 R C 0.312 176.617 176.300 0.007 0.000 1.137 590 R CA 1.612 57.714 56.100 0.003 0.000 0.945 590 R CB -0.058 30.244 30.300 0.003 0.000 0.845 590 R HN 0.325 nan 8.270 nan 0.000 0.430 591 N N 1.105 119.811 118.700 0.010 0.000 2.451 591 N HA 0.102 4.842 4.740 0.000 0.000 0.264 591 N C -1.390 174.133 175.510 0.020 0.000 1.167 591 N CA 0.120 53.178 53.050 0.014 0.000 0.898 591 N CB 0.580 39.075 38.487 0.013 0.000 1.176 591 N HN 0.171 nan 8.380 nan 0.000 0.507 592 D N 0.295 120.709 120.400 0.023 0.000 2.340 592 D HA 0.406 5.046 4.640 0.000 0.000 0.243 592 D C -1.876 174.446 176.300 0.037 0.000 0.988 592 D CA -1.231 52.790 54.000 0.034 0.000 0.959 592 D CB 1.403 42.224 40.800 0.035 0.000 1.226 592 D HN 0.054 nan 8.370 nan 0.000 0.509 593 P HA 0.151 nan 4.420 nan 0.000 0.274 593 P C -0.187 177.141 177.300 0.047 0.000 1.256 593 P CA -0.635 62.497 63.100 0.054 0.000 0.795 593 P CB 0.688 32.436 31.700 0.080 0.000 1.038 594 L N 0.385 121.633 121.223 0.042 0.000 2.492 594 L HA 0.073 4.413 4.340 0.000 0.000 0.280 594 L C 1.268 178.157 176.870 0.033 0.000 1.240 594 L CA -0.138 54.721 54.840 0.032 0.000 0.831 594 L CB -0.989 41.089 42.059 0.031 0.000 1.100 594 L HN 0.408 nan 8.230 nan 0.000 0.505 595 L N 1.590 122.821 121.223 0.014 0.000 2.540 595 L HA -0.033 4.307 4.340 0.000 0.000 0.276 595 L C 0.286 177.173 176.870 0.028 0.000 1.212 595 L CA 0.193 55.029 54.840 -0.006 0.000 0.893 595 L CB 0.479 42.536 42.059 -0.002 0.000 1.138 595 L HN 0.668 nan 8.230 nan 0.000 0.491 596 T N 4.540 119.113 114.554 0.031 0.000 2.738 596 T HA 0.309 4.659 4.350 0.000 0.000 0.294 596 T C -0.024 174.783 174.700 0.178 0.000 0.914 596 T CA -0.282 61.907 62.100 0.148 0.000 1.052 596 T CB 0.509 69.579 68.868 0.337 0.000 0.897 596 T HN 0.276 nan 8.240 nan 0.000 0.522 597 V N 5.042 125.015 119.914 0.098 0.000 2.823 597 V HA 0.507 4.627 4.120 0.000 0.000 0.312 597 V C -0.162 175.935 176.094 0.005 0.000 1.072 597 V CA -1.041 61.298 62.300 0.065 0.000 0.937 597 V CB 2.187 34.035 31.823 0.043 0.000 1.013 597 V HN 0.707 nan 8.190 nan 0.000 0.430 598 L N 3.095 124.301 121.223 -0.027 0.000 2.325 598 L HA 0.580 4.920 4.340 0.000 0.000 0.279 598 L C 0.625 177.500 176.870 0.007 0.000 1.054 598 L CA -0.396 54.427 54.840 -0.028 0.000 0.804 598 L CB 1.976 44.010 42.059 -0.041 0.000 1.200 598 L HN 0.828 nan 8.230 nan 0.000 0.436 599 T N -1.775 112.817 114.554 0.065 0.000 2.913 599 T HA 0.161 4.511 4.350 0.000 0.000 0.287 599 T C 0.751 175.563 174.700 0.188 0.000 1.008 599 T CA -0.696 61.456 62.100 0.087 0.000 1.067 599 T CB 1.408 70.321 68.868 0.076 0.000 0.996 599 T HN 0.754 nan 8.240 nan 0.000 0.513 600 Q N 0.411 120.319 119.800 0.180 0.000 2.369 600 Q HA -0.021 4.319 4.340 0.000 0.000 0.206 600 Q C 0.490 176.670 176.000 0.300 0.000 0.963 600 Q CA 1.225 57.214 55.803 0.310 0.000 0.894 600 Q CB 0.113 28.969 28.738 0.197 0.000 0.965 600 Q HN 0.682 nan 8.270 nan 0.000 0.475 601 D N -0.491 120.024 120.400 0.191 0.000 2.401 601 D HA 0.051 4.691 4.640 0.000 0.000 0.269 601 D C 0.588 176.949 176.300 0.102 0.000 1.117 601 D CA 0.865 54.951 54.000 0.143 0.000 0.829 601 D CB 0.952 41.804 40.800 0.087 0.000 1.350 601 D HN 0.292 nan 8.370 nan 0.000 0.529 602 S N -0.872 114.883 115.700 0.091 0.000 2.666 602 S HA 0.267 4.737 4.470 0.000 0.000 0.239 602 S C 0.618 175.248 174.600 0.050 0.000 1.031 602 S CA -0.506 57.730 58.200 0.059 0.000 1.015 602 S CB 0.369 63.596 63.200 0.046 0.000 0.981 602 S HN -0.131 nan 8.310 nan 0.000 0.547 603 M N 3.854 123.490 119.600 0.060 0.000 2.146 603 M HA 0.310 4.790 4.480 0.000 0.000 0.357 603 M C 0.593 176.902 176.300 0.014 0.000 1.261 603 M CA 0.066 55.387 55.300 0.035 0.000 1.106 603 M CB 0.594 33.222 32.600 0.046 0.000 1.612 603 M HN 0.410 nan 8.290 nan 0.000 0.470 604 T N -0.663 113.893 114.554 0.003 0.000 2.788 604 T HA 0.363 4.713 4.350 0.000 0.000 0.280 604 T C 1.302 175.988 174.700 -0.023 0.000 0.984 604 T CA -0.916 61.180 62.100 -0.006 0.000 0.972 604 T CB 1.106 69.973 68.868 -0.002 0.000 1.039 604 T HN 0.379 nan 8.240 nan 0.000 0.530 605 V N 0.674 120.571 119.914 -0.029 0.000 2.515 605 V HA -0.090 4.030 4.120 0.000 0.000 0.250 605 V C 2.779 178.854 176.094 -0.032 0.000 1.058 605 V CA 2.251 64.528 62.300 -0.039 0.000 1.064 605 V CB -0.924 30.877 31.823 -0.037 0.000 0.675 605 V HN 1.046 nan 8.190 nan 0.000 0.461 606 E N -0.169 120.017 120.200 -0.023 0.000 2.072 606 E HA -0.219 4.131 4.350 0.000 0.000 0.190 606 E C 1.817 178.402 176.600 -0.024 0.000 0.982 606 E CA 1.250 57.638 56.400 -0.020 0.000 0.803 606 E CB -0.013 29.680 29.700 -0.012 0.000 0.755 606 E HN 0.595 nan 8.360 nan 0.000 0.453 607 D N 0.279 120.665 120.400 -0.024 0.000 2.106 607 D HA -0.177 4.463 4.640 0.000 0.000 0.191 607 D C 2.026 178.293 176.300 -0.055 0.000 0.997 607 D CA 1.444 55.426 54.000 -0.030 0.000 0.834 607 D CB -0.325 40.462 40.800 -0.022 0.000 0.956 607 D HN 0.131 nan 8.370 nan 0.000 0.448 608 V N 0.867 120.741 119.914 -0.066 0.000 2.548 608 V HA -0.158 3.962 4.120 0.000 0.000 0.249 608 V C 2.235 178.271 176.094 -0.097 0.000 1.055 608 V CA 1.381 63.615 62.300 -0.110 0.000 1.065 608 V CB -0.458 31.310 31.823 -0.091 0.000 0.681 608 V HN 0.183 nan 8.190 nan 0.000 0.462 609 E N 0.660 120.826 120.200 -0.057 0.000 2.106 609 E HA -0.179 4.171 4.350 0.000 0.000 0.192 609 E C 2.367 178.949 176.600 -0.030 0.000 0.984 609 E CA 1.787 58.165 56.400 -0.037 0.000 0.806 609 E CB -0.224 29.461 29.700 -0.025 0.000 0.750 609 E HN 0.810 nan 8.360 nan 0.000 0.458 610 T N -0.807 113.729 114.554 -0.031 0.000 2.995 610 T HA -0.027 4.323 4.350 0.000 0.000 0.269 610 T C 1.920 176.607 174.700 -0.022 0.000 1.091 610 T CA 0.450 62.538 62.100 -0.020 0.000 1.128 610 T CB -0.170 68.689 68.868 -0.014 0.000 0.891 610 T HN 0.042 nan 8.240 nan 0.000 0.492 611 I N 0.455 120.993 120.570 -0.053 0.000 2.286 611 I HA 0.015 4.185 4.170 0.000 0.000 0.245 611 I C 2.458 178.566 176.117 -0.015 0.000 1.104 611 I CA 1.102 62.362 61.300 -0.066 0.000 1.397 611 I CB -0.199 37.673 38.000 -0.213 0.000 1.072 611 I HN 0.206 nan 8.210 nan 0.000 0.417 612 I N 0.510 121.062 120.570 -0.030 0.000 2.286 612 I HA -0.288 3.882 4.170 0.000 0.000 0.248 612 I C 2.631 178.778 176.117 0.050 0.000 1.115 612 I CA 1.748 63.081 61.300 0.055 0.000 1.392 612 I CB -0.234 37.787 38.000 0.034 0.000 1.065 612 I HN 0.319 nan 8.210 nan 0.000 0.418 613 S N -0.395 115.316 115.700 0.018 0.000 2.446 613 S HA -0.048 4.422 4.470 0.000 0.000 0.225 613 S C 1.609 176.211 174.600 0.004 0.000 1.016 613 S CA 0.478 58.684 58.200 0.010 0.000 0.943 613 S CB -0.198 63.003 63.200 0.003 0.000 0.786 613 S HN 0.483 nan 8.310 nan 0.000 0.508 614 E N 1.408 121.612 120.200 0.007 0.000 2.472 614 E HA 0.109 4.459 4.350 0.000 0.000 0.196 614 E C 0.555 177.140 176.600 -0.025 0.000 1.033 614 E CA 0.624 57.023 56.400 -0.002 0.000 0.886 614 E CB 0.632 30.337 29.700 0.008 0.000 0.944 614 E HN 0.759 nan 8.360 nan 0.000 0.492 615 T N -2.285 112.257 114.554 -0.020 0.000 2.910 615 T HA 0.319 4.669 4.350 0.000 0.000 0.287 615 T C 0.750 175.357 174.700 -0.155 0.000 1.050 615 T CA -0.456 61.555 62.100 -0.149 0.000 1.011 615 T CB 1.855 70.684 68.868 -0.065 0.000 1.195 615 T HN -0.069 nan 8.240 nan 0.000 0.540 616 T N -2.641 111.704 114.554 -0.349 0.000 3.058 616 T HA 0.283 4.633 4.350 0.000 0.000 0.278 616 T C 0.047 174.658 174.700 -0.149 0.000 0.974 616 T CA -0.485 61.503 62.100 -0.186 0.000 0.893 616 T CB -0.893 67.886 68.868 -0.148 0.000 1.138 616 T HN 0.660 nan 8.240 nan 0.000 0.529 617 Y N 2.239 122.512 120.300 -0.045 0.000 2.811 617 Y HA 0.081 4.631 4.550 0.000 0.000 0.334 617 Y C 1.990 177.723 175.900 -0.277 0.000 1.247 617 Y CA -0.415 57.572 58.100 -0.188 0.000 1.526 617 Y CB 0.380 38.634 38.460 -0.342 0.000 1.284 617 Y HN 0.088 nan 8.280 nan 0.000 0.586 618 S N 1.338 117.031 115.700 -0.011 0.000 2.423 618 S HA 0.033 4.504 4.470 0.000 0.000 0.231 618 S C 0.789 175.302 174.600 -0.144 0.000 1.014 618 S CA 0.905 59.089 58.200 -0.026 0.000 0.965 618 S CB -0.075 63.163 63.200 0.063 0.000 0.785 618 S HN 0.975 nan 8.310 nan 0.000 0.495 619 G N -0.463 108.116 108.800 -0.367 0.000 2.608 619 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 619 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 619 G C -1.969 172.218 174.900 -1.189 0.000 1.425 619 G CA -0.838 43.822 45.100 -0.733 0.000 0.787 619 G HN 0.135 nan 8.290 nan 0.000 0.484 620 F N -0.075 119.365 119.950 -0.849 0.000 2.561 620 F HA 0.520 5.047 4.527 0.000 0.000 0.313 620 F C -2.400 173.089 175.800 -0.517 0.000 1.126 620 F CA -1.969 55.761 58.000 -0.449 0.000 0.918 620 F CB 2.829 41.688 39.000 -0.235 0.000 1.199 620 F HN 0.127 nan 8.300 nan 0.000 0.444 621 P HA 0.195 nan 4.420 nan 0.000 0.271 621 P C -0.895 176.385 177.300 -0.033 0.000 1.218 621 P CA -0.245 62.928 63.100 0.121 0.000 0.780 621 P CB 0.960 32.756 31.700 0.160 0.000 0.901 622 V N 3.759 123.607 119.914 -0.109 0.000 2.417 622 V HA 0.425 4.545 4.120 0.000 0.000 0.291 622 V C 0.556 176.600 176.094 -0.083 0.000 1.024 622 V CA -0.587 61.594 62.300 -0.199 0.000 0.861 622 V CB 1.554 33.079 31.823 -0.497 0.000 0.985 622 V HN 0.426 nan 8.190 nan 0.000 0.436 623 V N 3.286 123.177 119.914 -0.038 0.000 3.103 623 V HA 0.589 4.709 4.120 0.000 0.000 0.318 623 V C 0.832 176.938 176.094 0.020 0.000 1.114 623 V CA -0.410 61.890 62.300 -0.000 0.000 1.020 623 V CB 1.767 33.598 31.823 0.014 0.000 1.085 623 V HN 0.404 nan 8.190 nan 0.000 0.446 624 V N 1.338 121.268 119.914 0.027 0.000 2.358 624 V HA 0.034 4.154 4.120 0.000 0.000 0.246 624 V C 1.096 177.215 176.094 0.041 0.000 1.047 624 V CA 2.150 64.473 62.300 0.038 0.000 1.035 624 V CB -0.537 31.304 31.823 0.030 0.000 0.658 624 V HN 1.258 nan 8.190 nan 0.000 0.452 625 S N -2.321 113.399 115.700 0.033 0.000 2.595 625 S HA 0.435 4.905 4.470 0.000 0.000 0.270 625 S C 0.053 174.670 174.600 0.028 0.000 1.145 625 S CA -0.856 57.364 58.200 0.032 0.000 0.825 625 S CB 1.536 64.754 63.200 0.028 0.000 1.107 625 S HN 0.129 nan 8.310 nan 0.000 0.461 626 R N 0.340 120.856 120.500 0.026 0.000 2.148 626 R HA -0.054 4.286 4.340 0.000 0.000 0.227 626 R C 1.960 178.274 176.300 0.022 0.000 1.103 626 R CA 1.584 57.698 56.100 0.024 0.000 0.983 626 R CB -0.329 29.985 30.300 0.023 0.000 0.874 626 R HN 0.831 nan 8.270 nan 0.000 0.451 627 E N 1.204 121.417 120.200 0.021 0.000 2.028 627 E HA -0.154 4.196 4.350 0.000 0.000 0.191 627 E C 1.942 178.554 176.600 0.021 0.000 0.988 627 E CA 2.099 58.511 56.400 0.020 0.000 0.799 627 E CB -0.070 29.641 29.700 0.018 0.000 0.755 627 E HN 0.207 nan 8.360 nan 0.000 0.447 628 S N -0.738 114.975 115.700 0.022 0.000 2.371 628 S HA -0.144 4.326 4.470 0.000 0.000 0.224 628 S C 0.893 175.508 174.600 0.025 0.000 1.029 628 S CA 0.848 59.062 58.200 0.023 0.000 0.978 628 S CB -0.166 63.047 63.200 0.021 0.000 0.833 628 S HN 0.345 nan 8.310 nan 0.000 0.466 629 Q N 0.177 119.992 119.800 0.025 0.000 2.480 629 Q HA -0.157 4.183 4.340 0.000 0.000 0.265 629 Q C -0.635 175.380 176.000 0.025 0.000 1.072 629 Q CA 0.778 56.596 55.803 0.026 0.000 1.018 629 Q CB -1.680 27.075 28.738 0.029 0.000 1.433 629 Q HN 0.722 nan 8.270 nan 0.000 0.513 630 R N 0.322 120.835 120.500 0.021 0.000 2.340 630 R HA 0.369 4.709 4.340 0.000 0.000 0.300 630 R C 0.613 176.921 176.300 0.013 0.000 1.069 630 R CA -0.447 55.663 56.100 0.016 0.000 0.984 630 R CB 0.661 30.969 30.300 0.014 0.000 1.003 630 R HN 0.158 nan 8.270 nan 0.000 0.459 631 L N 3.956 125.185 121.223 0.009 0.000 2.410 631 L HA 0.010 4.350 4.340 0.000 0.000 0.273 631 L C 0.798 177.666 176.870 -0.002 0.000 1.144 631 L CA 0.028 54.872 54.840 0.006 0.000 0.863 631 L CB 1.211 43.274 42.059 0.006 0.000 1.140 631 L HN 0.577 nan 8.230 nan 0.000 0.463 632 V N 3.890 123.798 119.914 -0.010 0.000 3.085 632 V HA 0.386 4.506 4.120 0.000 0.000 0.245 632 V C 0.846 176.925 176.094 -0.025 0.000 1.114 632 V CA 0.866 63.157 62.300 -0.014 0.000 1.108 632 V CB 0.607 32.422 31.823 -0.013 0.000 0.798 632 V HN 1.006 nan 8.190 nan 0.000 0.471 633 G N -0.900 107.881 108.800 -0.031 0.000 2.323 633 G HA2 0.347 4.307 3.960 0.000 0.000 0.291 633 G HA3 0.347 4.307 3.960 0.000 0.000 0.291 633 G C -2.199 172.734 174.900 0.055 0.000 1.278 633 G CA -0.361 44.736 45.100 -0.004 0.000 0.860 633 G HN -0.070 nan 8.290 nan 0.000 0.504 634 F N -0.063 119.826 119.950 -0.102 0.000 2.569 634 F HA 0.753 5.280 4.527 0.000 0.000 0.312 634 F C -0.825 174.940 175.800 -0.059 0.000 1.109 634 F CA -0.939 57.017 58.000 -0.074 0.000 0.919 634 F CB 2.333 41.308 39.000 -0.042 0.000 1.211 634 F HN 0.607 nan 8.300 nan 0.000 0.446 635 V N 7.401 126.950 119.914 -0.609 0.000 2.638 635 V HA 0.544 4.664 4.120 0.000 0.000 0.306 635 V C -1.178 174.699 176.094 -0.361 0.000 1.052 635 V CA -0.732 61.380 62.300 -0.314 0.000 0.885 635 V CB 1.926 33.651 31.823 -0.162 0.000 0.999 635 V HN 0.756 nan 8.190 nan 0.000 0.424 636 L N 6.422 127.570 121.223 -0.125 0.000 2.397 636 L HA 0.479 4.819 4.340 0.000 0.000 0.271 636 L C 1.808 178.713 176.870 0.058 0.000 1.148 636 L CA -0.095 54.713 54.840 -0.054 0.000 0.825 636 L CB 0.775 42.862 42.059 0.046 0.000 1.117 636 L HN 0.845 nan 8.230 nan 0.000 0.456 637 R N 3.025 123.570 120.500 0.075 0.000 2.103 637 R HA -0.193 4.147 4.340 0.000 0.000 0.242 637 R C 2.240 178.617 176.300 0.128 0.000 1.142 637 R CA 1.882 58.108 56.100 0.211 0.000 0.960 637 R CB -0.199 30.204 30.300 0.172 0.000 0.858 637 R HN 0.742 nan 8.270 nan 0.000 0.439 638 R N 0.561 121.109 120.500 0.080 0.000 2.081 638 R HA -0.151 4.189 4.340 0.000 0.000 0.235 638 R C 1.045 177.379 176.300 0.057 0.000 1.131 638 R CA 2.070 58.207 56.100 0.061 0.000 0.960 638 R CB -0.774 29.555 30.300 0.048 0.000 0.856 638 R HN 0.297 nan 8.270 nan 0.000 0.436 639 D N 1.225 121.663 120.400 0.062 0.000 2.117 639 D HA -0.069 4.571 4.640 0.000 0.000 0.198 639 D C 2.277 178.611 176.300 0.056 0.000 0.982 639 D CA 1.140 55.174 54.000 0.056 0.000 0.828 639 D CB -0.202 40.635 40.800 0.062 0.000 0.967 639 D HN 0.228 nan 8.370 nan 0.000 0.464 640 L N 0.578 121.848 121.223 0.079 0.000 2.017 640 L HA -0.156 4.185 4.340 0.000 0.000 0.208 640 L C 2.571 179.463 176.870 0.036 0.000 1.073 640 L CA 0.770 55.650 54.840 0.066 0.000 0.745 640 L CB -0.341 41.773 42.059 0.092 0.000 0.894 640 L HN 0.024 nan 8.230 nan 0.000 0.432 641 I N -0.076 120.522 120.570 0.046 0.000 2.099 641 I HA -0.360 3.810 4.170 0.000 0.000 0.239 641 I C 2.463 178.590 176.117 0.016 0.000 1.066 641 I CA 1.756 63.074 61.300 0.030 0.000 1.324 641 I CB -0.354 37.668 38.000 0.037 0.000 1.037 641 I HN 0.185 nan 8.210 nan 0.000 0.401 642 I N 0.115 120.697 120.570 0.019 0.000 2.163 642 I HA -0.288 3.882 4.170 0.000 0.000 0.243 642 I C 2.684 178.801 176.117 -0.001 0.000 1.085 642 I CA 1.342 62.648 61.300 0.010 0.000 1.347 642 I CB -0.391 37.618 38.000 0.014 0.000 1.044 642 I HN 0.178 nan 8.210 nan 0.000 0.408 643 S N 0.951 116.650 115.700 -0.003 0.000 2.348 643 S HA -0.122 4.348 4.470 0.000 0.000 0.221 643 S C 2.009 176.588 174.600 -0.036 0.000 1.033 643 S CA 1.412 59.599 58.200 -0.023 0.000 1.010 643 S CB -0.330 62.853 63.200 -0.028 0.000 0.891 643 S HN 0.324 nan 8.310 nan 0.000 0.442 644 I N 1.275 121.825 120.570 -0.033 0.000 2.252 644 I HA -0.170 4.001 4.170 0.000 0.000 0.245 644 I C 2.633 178.733 176.117 -0.028 0.000 1.102 644 I CA 1.151 62.427 61.300 -0.041 0.000 1.385 644 I CB -0.414 37.564 38.000 -0.037 0.000 1.064 644 I HN 0.342 nan 8.210 nan 0.000 0.414 645 E N 1.338 121.528 120.200 -0.017 0.000 2.049 645 E HA -0.270 4.080 4.350 0.000 0.000 0.198 645 E C 1.950 178.541 176.600 -0.014 0.000 1.007 645 E CA 1.774 58.167 56.400 -0.011 0.000 0.809 645 E CB 0.053 29.751 29.700 -0.004 0.000 0.749 645 E HN 0.414 nan 8.360 nan 0.000 0.450 646 N N 0.228 118.919 118.700 -0.016 0.000 2.166 646 N HA -0.159 4.582 4.740 0.000 0.000 0.186 646 N C 1.540 177.036 175.510 -0.024 0.000 1.019 646 N CA 1.262 54.301 53.050 -0.017 0.000 0.856 646 N CB -0.545 37.931 38.487 -0.018 0.000 0.993 646 N HN 0.242 nan 8.380 nan 0.000 0.426 647 A N 1.871 124.671 122.820 -0.033 0.000 1.865 647 A HA -0.145 4.176 4.320 0.000 0.000 0.217 647 A C 2.085 179.651 177.584 -0.030 0.000 1.191 647 A CA 1.356 53.369 52.037 -0.040 0.000 0.623 647 A CB -0.468 18.497 19.000 -0.058 0.000 0.826 647 A HN 0.309 nan 8.150 nan 0.000 0.444 648 R N -0.547 119.937 120.500 -0.026 0.000 2.237 648 R HA -0.024 4.316 4.340 0.000 0.000 0.219 648 R C 1.583 177.874 176.300 -0.015 0.000 1.080 648 R CA 1.270 57.359 56.100 -0.019 0.000 0.995 648 R CB -0.218 30.072 30.300 -0.017 0.000 0.875 648 R HN 0.453 nan 8.270 nan 0.000 0.462 649 K N 0.871 121.262 120.400 -0.015 0.000 2.387 649 K HA 0.078 4.398 4.320 0.000 0.000 0.198 649 K C 1.353 177.947 176.600 -0.011 0.000 1.022 649 K CA 0.090 56.371 56.287 -0.011 0.000 1.128 649 K CB 0.433 32.928 32.500 -0.010 0.000 0.853 649 K HN -0.080 nan 8.250 nan 0.000 0.523 650 K N 0.247 120.639 120.400 -0.014 0.000 2.367 650 K HA 0.062 4.382 4.320 0.000 0.000 0.195 650 K C -0.396 176.198 176.600 -0.011 0.000 1.060 650 K CA 0.176 56.455 56.287 -0.014 0.000 1.022 650 K CB 0.736 33.225 32.500 -0.019 0.000 0.894 650 K HN 0.104 nan 8.250 nan 0.000 0.540 651 Q N 1.854 121.648 119.800 -0.010 0.000 2.439 651 Q HA -0.180 4.160 4.340 0.000 0.000 0.361 651 Q C -0.942 175.053 176.000 -0.008 0.000 1.408 651 Q CA 1.016 56.815 55.803 -0.008 0.000 1.052 651 Q CB -1.094 27.641 28.738 -0.005 0.000 1.233 651 Q HN 0.352 nan 8.270 nan 0.000 0.347 652 D N -0.660 119.734 120.400 -0.011 0.000 2.363 652 D HA 0.258 4.899 4.640 0.000 0.000 0.214 652 D C 1.315 177.611 176.300 -0.007 0.000 1.093 652 D CA 0.769 54.763 54.000 -0.010 0.000 0.837 652 D CB 0.498 41.289 40.800 -0.015 0.000 0.948 652 D HN 0.626 nan 8.370 nan 0.000 0.507 653 G N 0.357 109.153 108.800 -0.006 0.000 2.143 653 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 653 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 653 G C 0.331 175.228 174.900 -0.005 0.000 0.991 653 G CA 0.070 45.168 45.100 -0.003 0.000 0.689 653 G HN 0.306 nan 8.290 nan 0.000 0.522 654 V N 0.993 120.901 119.914 -0.011 0.000 2.529 654 V HA 0.454 4.574 4.120 0.000 0.000 0.292 654 V C 1.253 177.340 176.094 -0.013 0.000 1.028 654 V CA 0.320 62.610 62.300 -0.016 0.000 1.074 654 V CB 0.991 32.796 31.823 -0.029 0.000 0.958 654 V HN 1.025 nan 8.190 nan 0.000 0.481 655 V N 2.493 122.401 119.914 -0.009 0.000 3.184 655 V HA 0.559 4.679 4.120 0.000 0.000 0.308 655 V C 0.973 177.062 176.094 -0.010 0.000 1.243 655 V CA -0.140 62.156 62.300 -0.007 0.000 1.058 655 V CB 1.237 33.060 31.823 0.000 0.000 1.183 655 V HN 0.578 nan 8.190 nan 0.000 0.471 656 S N 0.830 116.526 115.700 -0.007 0.000 2.368 656 S HA -0.125 4.345 4.470 0.000 0.000 0.225 656 S C 1.631 176.228 174.600 -0.006 0.000 1.030 656 S CA 2.032 60.227 58.200 -0.008 0.000 0.999 656 S CB -0.549 62.647 63.200 -0.006 0.000 0.844 656 S HN 1.148 nan 8.310 nan 0.000 0.459 657 T N 0.036 114.590 114.554 0.000 0.000 3.219 657 T HA 0.222 4.572 4.350 0.000 0.000 0.249 657 T C 0.385 175.089 174.700 0.007 0.000 1.099 657 T CA -0.215 61.888 62.100 0.005 0.000 0.988 657 T CB -0.210 68.665 68.868 0.011 0.000 0.999 657 T HN -0.000 nan 8.240 nan 0.000 0.550 658 S N 1.628 117.329 115.700 0.001 0.000 2.505 658 S HA 0.394 4.864 4.470 0.000 0.000 0.276 658 S C 0.173 174.774 174.600 0.001 0.000 1.274 658 S CA -0.640 57.561 58.200 0.002 0.000 1.053 658 S CB 0.042 63.236 63.200 -0.010 0.000 0.919 658 S HN 0.339 nan 8.310 nan 0.000 0.490 659 I N 3.890 124.474 120.570 0.024 0.000 2.471 659 I HA 0.156 4.327 4.170 0.000 0.000 0.286 659 I C 0.243 176.380 176.117 0.032 0.000 1.079 659 I CA 0.394 61.718 61.300 0.039 0.000 1.398 659 I CB 0.277 38.317 38.000 0.067 0.000 1.403 659 I HN 0.526 nan 8.210 nan 0.000 0.530 660 I N 7.873 128.426 120.570 -0.027 0.000 2.396 660 I HA 0.251 4.421 4.170 0.000 0.000 0.292 660 I C -0.656 175.406 176.117 -0.092 0.000 0.999 660 I CA -0.565 60.637 61.300 -0.164 0.000 1.310 660 I CB 0.631 38.486 38.000 -0.242 0.000 1.404 660 I HN 0.492 nan 8.210 nan 0.000 0.496 661 Y N 3.076 123.214 120.300 -0.270 0.000 2.545 661 Y HA 0.550 5.100 4.550 0.000 0.000 0.348 661 Y C -0.697 174.981 175.900 -0.371 0.000 1.002 661 Y CA -1.221 56.758 58.100 -0.202 0.000 1.039 661 Y CB 0.846 39.266 38.460 -0.066 0.000 1.271 661 Y HN 0.365 nan 8.280 nan 0.000 0.467 662 F N 0.095 120.119 119.950 0.124 0.000 2.706 662 F HA 0.150 4.677 4.527 0.000 0.000 0.308 662 F C 1.166 177.028 175.800 0.104 0.000 1.095 662 F CA -0.013 58.015 58.000 0.047 0.000 1.244 662 F CB 0.508 39.523 39.000 0.024 0.000 1.063 662 F HN 0.658 nan 8.300 nan 0.000 0.582 663 T N -2.316 112.444 114.554 0.343 0.000 2.726 663 T HA 0.039 4.389 4.350 0.000 0.000 0.294 663 T C 1.164 175.991 174.700 0.212 0.000 1.013 663 T CA -0.308 61.930 62.100 0.230 0.000 0.996 663 T CB 1.106 70.071 68.868 0.161 0.000 1.016 663 T HN 0.109 nan 8.240 nan 0.000 0.529 664 E N -0.303 119.930 120.200 0.054 0.000 2.208 664 E HA -0.019 4.331 4.350 0.000 0.000 0.193 664 E C -0.061 176.389 176.600 -0.249 0.000 0.988 664 E CA 1.042 57.367 56.400 -0.126 0.000 0.828 664 E CB -0.022 29.517 29.700 -0.268 0.000 0.763 664 E HN 0.819 nan 8.360 nan 0.000 0.478 665 H N -1.460 117.647 119.070 0.061 0.000 2.747 665 H HA 0.347 4.903 4.556 0.000 0.000 0.371 665 H C -0.753 174.256 175.328 -0.531 0.000 1.161 665 H CA -0.616 55.369 56.048 -0.104 0.000 1.167 665 H CB 1.796 31.506 29.762 -0.087 0.000 1.732 665 H HN -0.044 nan 8.280 nan 0.000 0.544 666 S N 2.457 117.693 115.700 -0.774 0.000 2.566 666 S HA 0.077 4.547 4.470 0.000 0.000 0.280 666 S C -2.030 172.291 174.600 -0.465 0.000 1.343 666 S CA -1.002 56.521 58.200 -1.128 0.000 1.036 666 S CB 0.199 63.027 63.200 -0.620 0.000 0.866 666 S HN 0.494 nan 8.310 nan 0.000 0.526 667 P HA 0.365 nan 4.420 nan 0.000 0.276 667 P C -2.778 174.451 177.300 -0.118 0.000 1.261 667 P CA -1.788 61.218 63.100 -0.155 0.000 0.800 667 P CB -0.737 30.910 31.700 -0.090 0.000 1.066 668 P HA 0.162 nan 4.420 nan 0.000 0.267 668 P C -0.849 176.426 177.300 -0.042 0.000 1.209 668 P CA 0.223 63.289 63.100 -0.057 0.000 0.763 668 P CB 0.241 31.916 31.700 -0.041 0.000 0.816 669 L N 6.440 127.639 121.223 -0.040 0.000 2.346 669 L HA 0.533 4.873 4.340 0.000 0.000 0.276 669 L C -1.870 174.991 176.870 -0.016 0.000 1.006 669 L CA -2.280 52.546 54.840 -0.024 0.000 0.817 669 L CB 0.408 42.452 42.059 -0.024 0.000 1.272 669 L HN 0.279 nan 8.230 nan 0.000 0.421 670 P HA 0.120 nan 4.420 nan 0.000 0.270 670 P C -1.851 175.458 177.300 0.016 0.000 1.221 670 P CA -0.720 62.390 63.100 0.017 0.000 0.788 670 P CB -0.156 31.564 31.700 0.033 0.000 0.904 671 P HA -0.203 nan 4.420 nan 0.000 0.212 671 P C 0.146 177.408 177.300 -0.063 0.000 1.174 671 P CA 1.826 64.937 63.100 0.018 0.000 0.934 671 P CB -0.256 31.549 31.700 0.175 0.000 0.791 672 Y N 0.516 120.814 120.300 -0.003 0.000 2.888 672 Y HA 0.238 4.788 4.550 0.000 0.000 0.341 672 Y C 0.629 176.528 175.900 -0.001 0.000 1.241 672 Y CA -0.531 57.568 58.100 -0.002 0.000 1.440 672 Y CB -0.436 38.023 38.460 -0.002 0.000 1.517 672 Y HN -0.041 nan 8.280 nan 0.000 0.518 673 T N -1.008 113.581 114.554 0.057 0.000 2.888 673 T HA 0.589 4.939 4.350 0.000 0.000 0.284 673 T C -2.389 172.326 174.700 0.025 0.000 1.017 673 T CA -2.461 59.666 62.100 0.044 0.000 1.022 673 T CB 1.661 70.545 68.868 0.026 0.000 1.013 673 T HN 0.033 nan 8.240 nan 0.000 0.465 674 P HA 0.315 nan 4.420 nan 0.000 0.270 674 P C -2.478 174.832 177.300 0.016 0.000 1.223 674 P CA -1.044 62.069 63.100 0.022 0.000 0.785 674 P CB -0.773 30.939 31.700 0.021 0.000 0.923 675 P HA 0.006 nan 4.420 nan 0.000 0.266 675 P C 0.048 177.364 177.300 0.027 0.000 1.193 675 P CA 0.244 63.354 63.100 0.016 0.000 0.770 675 P CB 0.057 31.761 31.700 0.007 0.000 0.836 676 T N -0.102 114.486 114.554 0.056 0.000 2.849 676 T HA 0.560 4.910 4.350 0.000 0.000 0.276 676 T C -0.254 174.443 174.700 -0.004 0.000 0.971 676 T CA -0.872 61.279 62.100 0.085 0.000 0.949 676 T CB 0.698 69.735 68.868 0.282 0.000 1.093 676 T HN 0.294 nan 8.240 nan 0.000 0.545 677 L N 0.785 121.943 121.223 -0.109 0.000 2.471 677 L HA 0.448 4.788 4.340 0.000 0.000 0.263 677 L C -0.444 176.077 176.870 -0.581 0.000 0.985 677 L CA -0.739 53.949 54.840 -0.254 0.000 0.868 677 L CB 1.551 43.491 42.059 -0.199 0.000 1.203 677 L HN 0.806 nan 8.230 nan 0.000 0.429 678 K N 4.949 124.938 120.400 -0.684 0.000 2.349 678 K HA 0.306 4.626 4.320 0.000 0.000 0.288 678 K C 0.001 176.264 176.600 -0.563 0.000 1.058 678 K CA -0.280 55.434 56.287 -0.955 0.000 0.953 678 K CB 0.704 32.826 32.500 -0.631 0.000 0.997 678 K HN 0.717 nan 8.250 nan 0.000 0.477 679 L N 4.816 125.656 121.223 -0.638 0.000 3.066 679 L HA 0.166 4.506 4.340 0.000 0.000 0.265 679 L C 1.781 178.547 176.870 -0.174 0.000 1.232 679 L CA -0.452 54.126 54.840 -0.437 0.000 1.031 679 L CB 0.077 41.763 42.059 -0.622 0.000 1.379 679 L HN 0.672 nan 8.230 nan 0.000 0.563 680 R N 2.138 122.560 120.500 -0.130 0.000 2.119 680 R HA -0.193 4.147 4.340 0.000 0.000 0.246 680 R C 1.742 178.088 176.300 0.077 0.000 1.146 680 R CA 2.085 58.221 56.100 0.060 0.000 0.962 680 R CB -0.289 30.017 30.300 0.010 0.000 0.863 680 R HN 0.613 nan 8.270 nan 0.000 0.442 681 N N 0.938 119.647 118.700 0.016 0.000 2.512 681 N HA -0.124 4.616 4.740 0.000 0.000 0.183 681 N C 1.568 177.104 175.510 0.044 0.000 1.073 681 N CA 1.118 54.181 53.050 0.021 0.000 0.911 681 N CB -0.462 38.022 38.487 -0.006 0.000 0.964 681 N HN 0.559 nan 8.380 nan 0.000 0.447 682 I N -3.343 117.273 120.570 0.076 0.000 4.025 682 I HA 0.362 4.532 4.170 0.000 0.000 0.336 682 I C -0.213 175.974 176.117 0.116 0.000 1.390 682 I CA -0.692 60.661 61.300 0.089 0.000 1.099 682 I CB 0.080 38.131 38.000 0.086 0.000 1.049 682 I HN -0.150 nan 8.210 nan 0.000 0.394 683 L N 2.370 123.676 121.223 0.137 0.000 2.276 683 L HA 0.418 4.758 4.340 0.000 0.000 0.286 683 L C -0.212 176.694 176.870 0.060 0.000 1.061 683 L CA 0.082 54.974 54.840 0.086 0.000 0.807 683 L CB 0.741 42.867 42.059 0.113 0.000 1.177 683 L HN 0.090 nan 8.230 nan 0.000 0.429 684 D N 4.387 124.825 120.400 0.064 0.000 2.344 684 D HA 0.063 4.703 4.640 0.000 0.000 0.253 684 D C 0.747 177.069 176.300 0.036 0.000 1.255 684 D CA 0.272 54.314 54.000 0.071 0.000 0.894 684 D CB 0.562 41.444 40.800 0.136 0.000 1.067 684 D HN 0.601 nan 8.370 nan 0.000 0.492 685 L N 2.170 123.399 121.223 0.010 0.000 2.599 685 L HA 0.094 4.434 4.340 0.000 0.000 0.230 685 L C 0.812 177.653 176.870 -0.049 0.000 1.141 685 L CA 0.263 55.096 54.840 -0.011 0.000 0.877 685 L CB 0.121 42.177 42.059 -0.004 0.000 1.009 685 L HN 0.209 nan 8.230 nan 0.000 0.447 686 S N 0.072 115.726 115.700 -0.076 0.000 2.327 686 S HA 0.274 4.744 4.470 0.000 0.000 0.203 686 S C -2.304 172.142 174.600 -0.258 0.000 1.326 686 S CA -0.855 57.241 58.200 -0.174 0.000 1.248 686 S CB 0.366 63.447 63.200 -0.200 0.000 1.199 686 S HN 0.034 nan 8.310 nan 0.000 0.422 687 P HA 0.232 nan 4.420 nan 0.000 0.272 687 P C -0.643 176.498 177.300 -0.265 0.000 1.223 687 P CA -0.296 62.713 63.100 -0.152 0.000 0.784 687 P CB 0.425 32.092 31.700 -0.056 0.000 0.923 688 F N 0.596 120.448 119.950 -0.163 0.000 2.427 688 F HA 0.271 4.798 4.527 0.000 0.000 0.352 688 F C 1.356 177.069 175.800 -0.145 0.000 1.100 688 F CA 0.817 58.721 58.000 -0.161 0.000 1.191 688 F CB 0.814 39.681 39.000 -0.221 0.000 1.128 688 F HN 0.130 nan 8.300 nan 0.000 0.533 689 T N 3.245 117.827 114.554 0.047 0.000 2.900 689 T HA 0.637 4.987 4.350 0.000 0.000 0.295 689 T C -1.338 173.383 174.700 0.035 0.000 1.044 689 T CA -0.611 61.497 62.100 0.015 0.000 0.995 689 T CB 2.132 70.988 68.868 -0.020 0.000 1.072 689 T HN 0.372 nan 8.240 nan 0.000 0.473 690 V N 2.509 122.443 119.914 0.032 0.000 3.007 690 V HA 0.728 4.848 4.120 0.000 0.000 0.311 690 V C 0.044 176.154 176.094 0.027 0.000 1.120 690 V CA -0.687 61.634 62.300 0.034 0.000 0.980 690 V CB 2.548 34.400 31.823 0.050 0.000 1.033 690 V HN 1.124 nan 8.190 nan 0.000 0.429 691 T N 0.610 115.176 114.554 0.021 0.000 2.898 691 T HA 0.151 4.501 4.350 0.000 0.000 0.301 691 T C 0.960 175.681 174.700 0.036 0.000 1.049 691 T CA 0.304 62.417 62.100 0.022 0.000 1.095 691 T CB 0.840 69.712 68.868 0.007 0.000 0.976 691 T HN 0.848 nan 8.240 nan 0.000 0.539 692 D N 1.834 122.270 120.400 0.060 0.000 2.218 692 D HA -0.141 4.499 4.640 0.000 0.000 0.204 692 D C 1.683 178.011 176.300 0.046 0.000 0.976 692 D CA 0.968 55.004 54.000 0.059 0.000 0.853 692 D CB -0.359 40.497 40.800 0.094 0.000 0.939 692 D HN 0.609 nan 8.370 nan 0.000 0.481 693 L N 0.421 121.676 121.223 0.052 0.000 2.591 693 L HA 0.093 4.433 4.340 0.000 0.000 0.228 693 L C 0.445 177.329 176.870 0.024 0.000 1.133 693 L CA 0.051 54.915 54.840 0.039 0.000 0.880 693 L CB -0.400 41.687 42.059 0.045 0.000 1.033 693 L HN -0.151 nan 8.230 nan 0.000 0.450 694 T N 2.018 116.584 114.554 0.020 0.000 2.902 694 T HA 0.111 4.461 4.350 0.000 0.000 0.301 694 T C -2.267 172.437 174.700 0.007 0.000 1.012 694 T CA -0.832 61.278 62.100 0.016 0.000 1.151 694 T CB 0.552 69.432 68.868 0.020 0.000 0.946 694 T HN -0.071 nan 8.240 nan 0.000 0.542 695 P HA 0.138 nan 4.420 nan 0.000 0.271 695 P C 1.065 178.361 177.300 -0.007 0.000 1.216 695 P CA -0.409 62.695 63.100 0.007 0.000 0.771 695 P CB 0.438 32.150 31.700 0.020 0.000 0.864 696 M N 2.644 122.220 119.600 -0.039 0.000 2.149 696 M HA -0.187 4.293 4.480 0.000 0.000 0.261 696 M C 1.781 178.068 176.300 -0.021 0.000 1.064 696 M CA 1.868 57.114 55.300 -0.090 0.000 1.102 696 M CB -1.258 31.200 32.600 -0.238 0.000 1.369 696 M HN 0.512 nan 8.290 nan 0.000 0.408 697 E N -0.288 119.926 120.200 0.024 0.000 2.097 697 E HA -0.222 4.129 4.350 0.000 0.000 0.196 697 E C 1.963 178.582 176.600 0.031 0.000 1.000 697 E CA 1.623 58.047 56.400 0.041 0.000 0.804 697 E CB -0.678 29.049 29.700 0.046 0.000 0.740 697 E HN 0.512 nan 8.360 nan 0.000 0.454 698 I N 1.225 121.811 120.570 0.027 0.000 2.353 698 I HA -0.185 3.986 4.170 0.000 0.000 0.248 698 I C 2.393 178.538 176.117 0.047 0.000 1.119 698 I CA 0.571 61.889 61.300 0.030 0.000 1.417 698 I CB -0.036 37.979 38.000 0.025 0.000 1.078 698 I HN 0.046 nan 8.210 nan 0.000 0.421 699 V N 0.310 120.254 119.914 0.051 0.000 2.358 699 V HA -0.216 3.904 4.120 0.000 0.000 0.246 699 V C 2.465 178.662 176.094 0.172 0.000 1.047 699 V CA 1.355 63.722 62.300 0.113 0.000 1.035 699 V CB -0.527 31.336 31.823 0.066 0.000 0.658 699 V HN 0.213 nan 8.190 nan 0.000 0.452 700 V N 0.527 120.478 119.914 0.061 0.000 2.287 700 V HA -0.331 3.789 4.120 0.000 0.000 0.248 700 V C 2.365 178.517 176.094 0.097 0.000 1.053 700 V CA 2.574 64.904 62.300 0.050 0.000 1.027 700 V CB -0.684 31.157 31.823 0.029 0.000 0.646 700 V HN 0.605 nan 8.190 nan 0.000 0.447 701 D N -0.202 120.238 120.400 0.066 0.000 2.097 701 D HA -0.154 4.486 4.640 0.000 0.000 0.195 701 D C 1.984 178.309 176.300 0.042 0.000 0.989 701 D CA 1.455 55.481 54.000 0.043 0.000 0.827 701 D CB -0.177 40.639 40.800 0.025 0.000 0.966 701 D HN 0.437 nan 8.370 nan 0.000 0.456 702 I N -0.483 120.117 120.570 0.051 0.000 2.163 702 I HA -0.268 3.902 4.170 0.000 0.000 0.243 702 I C 1.949 178.028 176.117 -0.064 0.000 1.085 702 I CA 0.692 61.983 61.300 -0.016 0.000 1.347 702 I CB -0.321 37.666 38.000 -0.023 0.000 1.044 702 I HN 0.019 nan 8.210 nan 0.000 0.408 703 F N 0.876 120.761 119.950 -0.109 0.000 2.095 703 F HA -0.243 4.284 4.527 0.000 0.000 0.298 703 F C 2.798 178.534 175.800 -0.107 0.000 1.104 703 F CA 1.757 59.684 58.000 -0.121 0.000 1.232 703 F CB -0.431 38.518 39.000 -0.085 0.000 0.987 703 F HN -0.073 nan 8.300 nan 0.000 0.475 704 R N 0.674 121.239 120.500 0.109 0.000 2.062 704 R HA -0.153 4.187 4.340 0.000 0.000 0.231 704 R C 2.146 178.435 176.300 -0.018 0.000 1.136 704 R CA 1.686 57.809 56.100 0.038 0.000 0.948 704 R CB -0.218 30.099 30.300 0.029 0.000 0.845 704 R HN 0.181 nan 8.270 nan 0.000 0.430 705 K N 0.065 120.445 120.400 -0.033 0.000 2.148 705 K HA -0.062 4.258 4.320 0.000 0.000 0.204 705 K C 1.851 178.393 176.600 -0.097 0.000 1.050 705 K CA 1.031 57.286 56.287 -0.053 0.000 0.942 705 K CB 0.096 32.570 32.500 -0.043 0.000 0.724 705 K HN 0.274 nan 8.250 nan 0.000 0.446 706 L N -0.718 120.405 121.223 -0.166 0.000 2.590 706 L HA 0.180 4.521 4.340 0.000 0.000 0.227 706 L C 0.726 177.430 176.870 -0.278 0.000 1.099 706 L CA 0.042 54.721 54.840 -0.268 0.000 0.872 706 L CB 0.264 42.036 42.059 -0.478 0.000 1.088 706 L HN 0.330 nan 8.230 nan 0.000 0.479 707 G N 1.951 110.631 108.800 -0.200 0.000 2.314 707 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 707 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 707 G C 0.067 174.830 174.900 -0.229 0.000 1.059 707 G CA -0.072 44.939 45.100 -0.149 0.000 0.982 707 G HN 0.216 nan 8.290 nan 0.000 0.505 708 L N -0.639 120.351 121.223 -0.388 0.000 2.397 708 L HA 0.375 4.715 4.340 0.000 0.000 0.271 708 L C 1.779 178.492 176.870 -0.262 0.000 1.148 708 L CA -0.946 53.560 54.840 -0.557 0.000 0.825 708 L CB 0.655 42.005 42.059 -1.183 0.000 1.117 708 L HN 0.108 nan 8.230 nan 0.000 0.456 709 R N 1.209 121.603 120.500 -0.175 0.000 2.189 709 R HA 0.109 4.449 4.340 0.000 0.000 0.203 709 R C 0.129 176.454 176.300 0.042 0.000 1.012 709 R CA 0.459 56.551 56.100 -0.013 0.000 1.015 709 R CB 0.075 30.365 30.300 -0.016 0.000 0.938 709 R HN 0.726 nan 8.270 nan 0.000 0.472 710 Q N -1.201 118.532 119.800 -0.110 0.000 2.575 710 Q HA 0.343 4.683 4.340 0.000 0.000 0.290 710 Q C -1.375 174.505 176.000 -0.201 0.000 0.963 710 Q CA -0.738 55.030 55.803 -0.058 0.000 0.783 710 Q CB 1.606 30.214 28.738 -0.216 0.000 1.467 710 Q HN -0.012 nan 8.270 nan 0.000 0.402 711 C N 1.782 121.080 119.300 -0.004 0.000 2.547 711 C HA 0.678 5.138 4.460 0.000 0.000 0.313 711 C C -0.622 174.355 174.990 -0.021 0.000 1.191 711 C CA -0.483 58.511 59.018 -0.039 0.000 1.474 711 C CB 0.666 28.465 27.740 0.097 0.000 2.081 711 C HN 0.787 nan 8.230 nan 0.000 0.476 712 L N 5.381 126.574 121.223 -0.050 0.000 2.334 712 L HA 0.665 5.005 4.340 0.000 0.000 0.277 712 L C -0.310 176.565 176.870 0.010 0.000 1.075 712 L CA -0.468 54.357 54.840 -0.024 0.000 0.804 712 L CB 1.390 43.433 42.059 -0.027 0.000 1.174 712 L HN 0.380 nan 8.230 nan 0.000 0.438 713 V N 0.846 120.770 119.914 0.017 0.000 2.459 713 V HA 0.584 4.704 4.120 0.000 0.000 0.295 713 V C 0.161 176.276 176.094 0.034 0.000 1.029 713 V CA -0.550 61.766 62.300 0.026 0.000 0.874 713 V CB 1.722 33.560 31.823 0.024 0.000 0.985 713 V HN 0.917 nan 8.190 nan 0.000 0.438 714 T N 0.413 114.991 114.554 0.041 0.000 2.916 714 T HA 0.699 5.049 4.350 0.000 0.000 0.292 714 T C -0.992 173.766 174.700 0.096 0.000 1.055 714 T CA -0.721 61.411 62.100 0.054 0.000 1.009 714 T CB 1.927 70.809 68.868 0.024 0.000 1.118 714 T HN 0.835 nan 8.240 nan 0.000 0.497 715 H N 0.944 120.015 119.070 0.002 0.000 2.727 715 H HA 0.453 5.009 4.556 0.000 0.000 0.330 715 H C -0.303 175.026 175.328 0.002 0.000 0.986 715 H CA -0.212 55.838 56.048 0.002 0.000 1.251 715 H CB 0.296 30.060 29.762 0.002 0.000 1.493 715 H HN 0.724 nan 8.280 nan 0.000 0.515 716 N N 4.077 122.534 118.700 -0.406 0.000 2.705 716 N HA -0.188 4.552 4.740 0.000 0.000 0.255 716 N C 1.112 176.567 175.510 -0.093 0.000 1.008 716 N CA 1.729 54.618 53.050 -0.268 0.000 0.742 716 N CB -1.301 36.991 38.487 -0.324 0.000 0.906 716 N HN 1.164 nan 8.380 nan 0.000 0.541 717 G N -1.434 107.331 108.800 -0.058 0.000 2.184 717 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 717 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 717 G C 0.100 175.002 174.900 0.004 0.000 0.975 717 G CA 0.667 45.753 45.100 -0.023 0.000 0.642 717 G HN 0.619 nan 8.290 nan 0.000 0.536 718 R N -0.488 120.029 120.500 0.027 0.000 2.532 718 R HA 0.630 4.970 4.340 0.000 0.000 0.295 718 R C -0.276 176.056 176.300 0.055 0.000 0.968 718 R CA -1.063 55.065 56.100 0.047 0.000 0.916 718 R CB 1.860 32.202 30.300 0.070 0.000 1.124 718 R HN 0.197 nan 8.270 nan 0.000 0.463 719 L N 3.045 124.293 121.223 0.041 0.000 2.410 719 L HA 0.089 4.429 4.340 0.000 0.000 0.273 719 L C 0.195 177.088 176.870 0.039 0.000 1.144 719 L CA 0.687 55.550 54.840 0.038 0.000 0.863 719 L CB 0.391 42.469 42.059 0.033 0.000 1.140 719 L HN 0.732 nan 8.230 nan 0.000 0.463 720 L N 3.759 125.004 121.223 0.037 0.000 2.600 720 L HA 0.526 4.866 4.340 0.000 0.000 0.213 720 L C 0.861 177.738 176.870 0.012 0.000 1.045 720 L CA 0.483 55.338 54.840 0.026 0.000 0.863 720 L CB 0.590 42.670 42.059 0.035 0.000 1.189 720 L HN 0.814 nan 8.230 nan 0.000 0.484 721 G N -0.587 108.220 108.800 0.012 0.000 2.561 721 G HA2 0.425 4.385 3.960 0.000 0.000 0.310 721 G HA3 0.425 4.385 3.960 0.000 0.000 0.310 721 G C -2.147 172.752 174.900 -0.003 0.000 1.292 721 G CA -0.320 44.779 45.100 -0.002 0.000 0.811 721 G HN -0.102 nan 8.290 nan 0.000 0.482 722 I N -0.519 120.041 120.570 -0.016 0.000 2.802 722 I HA 0.700 4.870 4.170 0.000 0.000 0.298 722 I C -1.439 174.672 176.117 -0.011 0.000 1.176 722 I CA -1.427 59.864 61.300 -0.016 0.000 1.025 722 I CB 2.158 40.140 38.000 -0.030 0.000 1.243 722 I HN 0.415 nan 8.210 nan 0.000 0.424 723 I N 5.944 126.528 120.570 0.025 0.000 2.439 723 I HA 0.306 4.476 4.170 0.000 0.000 0.285 723 I C 0.090 176.273 176.117 0.111 0.000 1.021 723 I CA -0.439 60.875 61.300 0.023 0.000 1.091 723 I CB 2.132 40.140 38.000 0.013 0.000 1.242 723 I HN 0.579 nan 8.210 nan 0.000 0.439 724 T N 1.154 115.726 114.554 0.030 0.000 2.897 724 T HA 0.298 4.649 4.350 0.000 0.000 0.278 724 T C 0.950 175.651 174.700 0.001 0.000 0.981 724 T CA -0.640 61.513 62.100 0.088 0.000 0.973 724 T CB 2.030 70.927 68.868 0.048 0.000 1.092 724 T HN 0.583 nan 8.240 nan 0.000 0.543 725 K N 0.719 121.202 120.400 0.138 0.000 2.063 725 K HA -0.093 4.227 4.320 0.000 0.000 0.208 725 K C 2.180 178.734 176.600 -0.076 0.000 1.048 725 K CA 1.827 58.145 56.287 0.052 0.000 0.928 725 K CB -0.374 32.217 32.500 0.151 0.000 0.713 725 K HN 0.699 nan 8.250 nan 0.000 0.442 726 K N -0.161 120.222 120.400 -0.030 0.000 2.217 726 K HA -0.119 4.201 4.320 0.000 0.000 0.202 726 K C 1.050 177.614 176.600 -0.059 0.000 1.051 726 K CA 1.564 57.832 56.287 -0.032 0.000 0.952 726 K CB -0.005 32.494 32.500 -0.002 0.000 0.736 726 K HN 0.189 nan 8.250 nan 0.000 0.453 727 D N 0.416 120.765 120.400 -0.085 0.000 2.117 727 D HA -0.144 4.496 4.640 0.000 0.000 0.197 727 D C 1.923 178.141 176.300 -0.137 0.000 0.987 727 D CA 1.055 54.996 54.000 -0.098 0.000 0.829 727 D CB -0.195 40.540 40.800 -0.109 0.000 0.961 727 D HN 0.022 nan 8.370 nan 0.000 0.460 728 V N 1.273 121.025 119.914 -0.270 0.000 2.343 728 V HA -0.221 3.899 4.120 0.000 0.000 0.247 728 V C 2.642 178.672 176.094 -0.107 0.000 1.051 728 V CA 1.168 63.294 62.300 -0.290 0.000 1.036 728 V CB -0.493 30.971 31.823 -0.598 0.000 0.654 728 V HN 0.202 nan 8.190 nan 0.000 0.451 729 L N -0.578 120.588 121.223 -0.095 0.000 2.056 729 L HA -0.187 4.153 4.340 0.000 0.000 0.207 729 L C 2.559 179.409 176.870 -0.033 0.000 1.078 729 L CA 1.698 56.511 54.840 -0.044 0.000 0.749 729 L CB -0.673 41.366 42.059 -0.033 0.000 0.901 729 L HN 0.267 nan 8.230 nan 0.000 0.433 730 K N -0.925 119.456 120.400 -0.032 0.000 2.147 730 K HA -0.231 4.090 4.320 0.000 0.000 0.205 730 K C 2.081 178.665 176.600 -0.026 0.000 1.049 730 K CA 1.380 57.650 56.287 -0.029 0.000 0.936 730 K CB -0.226 32.261 32.500 -0.021 0.000 0.722 730 K HN 0.307 nan 8.250 nan 0.000 0.446 731 H N 0.879 119.887 119.070 -0.104 0.000 2.363 731 H HA 0.032 4.588 4.556 0.000 0.000 0.301 731 H C 1.749 177.012 175.328 -0.107 0.000 1.074 731 H CA 1.425 57.404 56.048 -0.115 0.000 1.354 731 H CB -0.029 29.656 29.762 -0.128 0.000 1.397 731 H HN 0.041 nan 8.280 nan 0.000 0.516 732 I N 0.471 120.948 120.570 -0.154 0.000 2.208 732 I HA -0.289 3.881 4.170 0.000 0.000 0.245 732 I C 2.722 178.740 176.117 -0.166 0.000 1.097 732 I CA 1.143 62.370 61.300 -0.122 0.000 1.363 732 I CB -0.556 37.462 38.000 0.029 0.000 1.051 732 I HN 0.456 nan 8.210 nan 0.000 0.413 733 A N -0.014 122.724 122.820 -0.137 0.000 1.908 733 A HA -0.313 4.008 4.320 0.000 0.000 0.218 733 A C 2.316 179.757 177.584 -0.238 0.000 1.181 733 A CA 2.035 53.978 52.037 -0.157 0.000 0.627 733 A CB -0.757 18.186 19.000 -0.095 0.000 0.818 733 A HN 0.518 nan 8.150 nan 0.000 0.445 734 Q N -0.949 118.703 119.800 -0.246 0.000 2.050 734 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 734 Q C 2.099 177.890 176.000 -0.348 0.000 0.980 734 Q CA 1.950 57.602 55.803 -0.252 0.000 0.840 734 Q CB -0.208 28.401 28.738 -0.214 0.000 0.898 734 Q HN 0.737 nan 8.270 nan 0.000 0.424 735 M N 0.150 119.452 119.600 -0.497 0.000 2.213 735 M HA -0.077 4.403 4.480 0.000 0.000 0.263 735 M C 0.852 176.792 176.300 -0.601 0.000 1.062 735 M CA 0.900 55.866 55.300 -0.556 0.000 1.105 735 M CB -0.057 32.236 32.600 -0.510 0.000 1.385 735 M HN 0.101 nan 8.290 nan 0.000 0.417 736 A N 2.134 124.450 122.820 -0.840 0.000 2.666 736 A HA 0.368 4.688 4.320 0.000 0.000 0.301 736 A C -0.223 177.079 177.584 -0.470 0.000 1.470 736 A CA -0.121 51.274 52.037 -1.070 0.000 1.159 736 A CB -0.507 17.876 19.000 -1.028 0.000 1.116 736 A HN 0.463 nan 8.150 nan 0.000 0.548 746 N N 1.021 119.871 118.700 0.251 0.000 2.325 746 N HA -0.034 4.706 4.740 0.000 0.000 0.182 746 N C 1.176 176.784 175.510 0.163 0.000 1.088 746 N CA 0.445 53.594 53.050 0.166 0.000 0.879 746 N CB 0.381 38.921 38.487 0.088 0.000 0.983 746 N HN 0.757 nan 8.380 nan 0.000 0.471 747 E N 0.456 120.797 120.200 0.234 0.000 2.358 747 E HA -0.145 4.206 4.350 0.000 0.000 0.195 747 E C 1.425 178.108 176.600 0.139 0.000 1.010 747 E CA 0.498 56.996 56.400 0.163 0.000 0.856 747 E CB -0.363 29.441 29.700 0.174 0.000 0.795 747 E HN 0.372 nan 8.360 nan 0.000 0.504 748 F N 1.663 121.637 119.950 0.039 0.000 2.456 748 F HA 0.133 4.661 4.527 0.000 0.000 0.298 748 F C 1.671 177.475 175.800 0.006 0.000 1.104 748 F CA 0.565 58.557 58.000 -0.013 0.000 1.435 748 F CB 0.206 39.190 39.000 -0.026 0.000 1.078 748 F HN -0.098 nan 8.300 nan 0.000 0.546 749 L N 0.670 121.807 121.223 -0.144 0.000 2.291 749 L HA -0.099 4.241 4.340 0.000 0.000 0.214 749 L C 1.287 178.037 176.870 -0.200 0.000 1.120 749 L CA 0.972 55.673 54.840 -0.231 0.000 0.799 749 L CB -0.604 41.427 42.059 -0.047 0.000 0.925 749 L HN 0.262 nan 8.230 nan 0.000 0.446 750 E N 0.011 120.140 120.200 -0.119 0.000 2.411 750 E HA 0.292 4.642 4.350 0.000 0.000 0.228 750 E C -0.178 176.368 176.600 -0.091 0.000 1.169 750 E CA -0.115 56.235 56.400 -0.083 0.000 1.421 750 E CB 0.563 30.247 29.700 -0.027 0.000 1.333 750 E HN 0.114 nan 8.360 nan 0.000 0.434 751 V N 0.000 119.814 119.914 -0.167 0.000 2.409 751 V HA 0.000 4.120 4.120 0.000 0.000 0.244 751 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 751 V CB 0.000 31.781 31.823 -0.069 0.000 1.184 751 V HN 0.000 nan 8.190 nan 0.000 0.556