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_E 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 0.000 175.343 175.328 0.025 0.000 0.993 578 H CA 0.000 56.061 56.048 0.021 0.000 1.023 578 H CB 0.000 29.773 29.762 0.019 0.000 1.292 579 K N 2.297 122.711 120.400 0.024 0.000 2.380 579 K HA 0.422 4.742 4.320 0.000 0.000 0.267 579 K C 0.076 176.694 176.600 0.031 0.000 0.990 579 K CA 0.582 56.885 56.287 0.027 0.000 0.946 579 K CB 0.796 33.309 32.500 0.022 0.000 0.937 579 K HN 0.781 nan 8.250 nan 0.000 0.491 580 T N 0.170 114.749 114.554 0.042 0.000 2.817 580 T HA 0.385 4.735 4.350 0.000 0.000 0.293 580 T C 0.249 174.955 174.700 0.010 0.000 0.964 580 T CA -0.864 61.260 62.100 0.042 0.000 1.085 580 T CB 0.265 69.189 68.868 0.094 0.000 0.921 580 T HN 0.292 nan 8.240 nan 0.000 0.502 581 L N 2.092 123.314 121.223 -0.003 0.000 2.376 581 L HA 0.613 4.953 4.340 0.000 0.000 0.267 581 L C 1.967 178.812 176.870 -0.041 0.000 1.035 581 L CA -1.427 53.406 54.840 -0.013 0.000 0.800 581 L CB 0.633 42.694 42.059 0.003 0.000 1.290 581 L HN 0.792 nan 8.230 nan 0.000 0.462 582 A N 1.151 123.952 122.820 -0.031 0.000 1.972 582 A HA -0.182 4.138 4.320 0.000 0.000 0.219 582 A C 1.979 179.544 177.584 -0.033 0.000 1.169 582 A CA 1.922 53.935 52.037 -0.040 0.000 0.635 582 A CB -0.640 18.359 19.000 -0.001 0.000 0.810 582 A HN 0.862 nan 8.150 nan 0.000 0.446 583 M N -1.806 117.786 119.600 -0.013 0.000 2.632 583 M HA 0.004 4.484 4.480 0.000 0.000 0.256 583 M C 0.149 176.439 176.300 -0.017 0.000 1.080 583 M CA 1.636 56.930 55.300 -0.010 0.000 1.084 583 M CB -0.393 32.206 32.600 -0.001 0.000 1.439 583 M HN 0.038 nan 8.290 nan 0.000 0.509 584 D N 0.566 120.951 120.400 -0.025 0.000 2.354 584 D HA 0.090 4.731 4.640 0.000 0.000 0.209 584 D C 1.868 178.151 176.300 -0.028 0.000 1.015 584 D CA 0.618 54.608 54.000 -0.017 0.000 0.867 584 D CB 0.613 41.411 40.800 -0.004 0.000 0.933 584 D HN 0.359 nan 8.370 nan 0.000 0.520 585 V N 0.926 120.801 119.914 -0.064 0.000 3.572 585 V HA 0.115 4.235 4.120 0.000 0.000 0.260 585 V C 1.058 177.117 176.094 -0.058 0.000 1.324 585 V CA 0.005 62.257 62.300 -0.082 0.000 1.068 585 V CB 0.080 31.782 31.823 -0.202 0.000 0.837 585 V HN 0.159 nan 8.190 nan 0.000 0.450 586 M N 0.418 119.991 119.600 -0.045 0.000 2.252 586 M HA 0.321 4.801 4.480 0.000 0.000 0.333 586 M C -0.229 176.059 176.300 -0.021 0.000 1.111 586 M CA 0.791 56.074 55.300 -0.029 0.000 1.140 586 M CB 0.229 32.820 32.600 -0.015 0.000 1.538 586 M HN -0.111 nan 8.290 nan 0.000 0.448 587 K N 2.550 122.936 120.400 -0.023 0.000 2.123 587 K HA 0.609 4.929 4.320 0.000 0.000 0.259 587 K C -2.593 173.993 176.600 -0.024 0.000 0.960 587 K CA -1.606 54.667 56.287 -0.022 0.000 0.872 587 K CB 1.473 33.953 32.500 -0.035 0.000 1.079 587 K HN 0.509 nan 8.250 nan 0.000 0.440 588 P HA 0.208 nan 4.420 nan 0.000 0.278 588 P C -0.299 177.002 177.300 0.002 0.000 1.238 588 P CA -0.507 62.591 63.100 -0.002 0.000 0.794 588 P CB 0.765 32.471 31.700 0.009 0.000 0.955 589 R N 2.026 122.531 120.500 0.008 0.000 2.726 589 R HA 0.184 4.524 4.340 0.000 0.000 0.272 589 R C 0.593 176.898 176.300 0.008 0.000 1.097 589 R CA -0.512 55.592 56.100 0.008 0.000 1.198 589 R CB -0.246 30.062 30.300 0.012 0.000 1.114 589 R HN 0.568 nan 8.270 nan 0.000 0.550 590 R N 0.928 121.431 120.500 0.006 0.000 2.537 590 R HA -0.045 4.295 4.340 0.000 0.000 0.281 590 R C 0.131 176.436 176.300 0.009 0.000 0.988 590 R CA 0.575 56.678 56.100 0.005 0.000 1.077 590 R CB -0.790 29.511 30.300 0.003 0.000 0.932 590 R HN 0.754 nan 8.270 nan 0.000 0.409 591 N N -0.511 118.194 118.700 0.009 0.000 2.782 591 N HA -0.185 4.555 4.740 0.000 0.000 0.251 591 N C -1.227 174.293 175.510 0.018 0.000 1.101 591 N CA 1.154 54.212 53.050 0.012 0.000 0.764 591 N CB -0.538 37.956 38.487 0.011 0.000 1.122 591 N HN 0.712 nan 8.380 nan 0.000 0.561 592 D N 0.116 120.528 120.400 0.021 0.000 2.340 592 D HA 0.405 5.045 4.640 0.000 0.000 0.243 592 D C -1.981 174.340 176.300 0.035 0.000 0.988 592 D CA -1.157 52.861 54.000 0.031 0.000 0.959 592 D CB 0.711 41.532 40.800 0.035 0.000 1.226 592 D HN -0.077 nan 8.370 nan 0.000 0.509 593 P HA 0.069 nan 4.420 nan 0.000 0.269 593 P C -0.209 177.123 177.300 0.052 0.000 1.209 593 P CA -0.516 62.615 63.100 0.052 0.000 0.776 593 P CB 0.493 32.236 31.700 0.071 0.000 0.876 594 L N 1.720 122.969 121.223 0.044 0.000 2.483 594 L HA 0.013 4.354 4.340 0.000 0.000 0.277 594 L C 1.234 178.134 176.870 0.049 0.000 1.248 594 L CA -0.005 54.858 54.840 0.038 0.000 0.825 594 L CB -0.987 41.091 42.059 0.032 0.000 1.096 594 L HN 0.381 nan 8.230 nan 0.000 0.512 595 L N 1.628 122.872 121.223 0.036 0.000 2.562 595 L HA -0.017 4.323 4.340 0.000 0.000 0.271 595 L C 0.438 177.351 176.870 0.072 0.000 1.167 595 L CA -0.016 54.846 54.840 0.037 0.000 0.917 595 L CB -0.088 41.988 42.059 0.029 0.000 1.187 595 L HN 0.646 nan 8.230 nan 0.000 0.482 596 T N 3.634 118.264 114.554 0.128 0.000 2.751 596 T HA 0.181 4.531 4.350 0.000 0.000 0.279 596 T C 0.073 174.863 174.700 0.150 0.000 0.941 596 T CA -0.006 62.196 62.100 0.169 0.000 1.192 596 T CB 0.711 69.802 68.868 0.371 0.000 0.883 596 T HN 0.330 nan 8.240 nan 0.000 0.534 597 V N 4.895 124.833 119.914 0.039 0.000 3.126 597 V HA 0.656 4.776 4.120 0.000 0.000 0.314 597 V C -1.285 174.772 176.094 -0.061 0.000 1.138 597 V CA -1.138 61.174 62.300 0.021 0.000 1.034 597 V CB 2.227 34.067 31.823 0.028 0.000 1.075 597 V HN 0.616 nan 8.190 nan 0.000 0.442 598 L N 2.646 123.834 121.223 -0.059 0.000 2.346 598 L HA 0.575 4.915 4.340 0.000 0.000 0.274 598 L C 0.241 177.103 176.870 -0.013 0.000 1.007 598 L CA -0.222 54.584 54.840 -0.057 0.000 0.818 598 L CB 2.084 44.091 42.059 -0.087 0.000 1.284 598 L HN 0.966 nan 8.230 nan 0.000 0.424 599 T N -0.901 113.682 114.554 0.049 0.000 2.902 599 T HA 0.269 4.619 4.350 0.000 0.000 0.280 599 T C 0.734 175.545 174.700 0.185 0.000 0.992 599 T CA -0.540 61.607 62.100 0.078 0.000 1.015 599 T CB 1.222 70.129 68.868 0.065 0.000 1.044 599 T HN 0.705 nan 8.240 nan 0.000 0.520 600 Q N -0.260 119.650 119.800 0.183 0.000 2.425 600 Q HA 0.164 4.504 4.340 0.000 0.000 0.204 600 Q C 0.200 176.364 176.000 0.274 0.000 0.933 600 Q CA 0.622 56.613 55.803 0.314 0.000 0.939 600 Q CB 0.237 29.100 28.738 0.208 0.000 1.044 600 Q HN 0.658 nan 8.270 nan 0.000 0.513 601 D N -0.333 120.170 120.400 0.172 0.000 2.267 601 D HA 0.022 4.662 4.640 0.000 0.000 0.297 601 D C 1.120 177.466 176.300 0.076 0.000 1.087 601 D CA 1.030 55.099 54.000 0.115 0.000 0.864 601 D CB 0.615 41.455 40.800 0.066 0.000 1.557 601 D HN 0.248 nan 8.370 nan 0.000 0.523 602 S N -0.706 115.036 115.700 0.070 0.000 2.511 602 S HA 0.233 4.703 4.470 0.000 0.000 0.214 602 S C 0.920 175.541 174.600 0.036 0.000 0.997 602 S CA -0.314 57.910 58.200 0.041 0.000 0.908 602 S CB 0.302 63.520 63.200 0.031 0.000 0.803 602 S HN -0.052 nan 8.310 nan 0.000 0.504 603 M N 3.783 123.412 119.600 0.050 0.000 2.228 603 M HA 0.260 4.740 4.480 0.000 0.000 0.351 603 M C 0.633 176.941 176.300 0.014 0.000 1.233 603 M CA 0.225 55.544 55.300 0.032 0.000 1.129 603 M CB 0.395 33.025 32.600 0.050 0.000 1.604 603 M HN 0.389 nan 8.290 nan 0.000 0.457 604 T N -0.990 113.565 114.554 0.002 0.000 2.884 604 T HA 0.428 4.778 4.350 0.000 0.000 0.277 604 T C 1.205 175.896 174.700 -0.015 0.000 0.976 604 T CA -1.003 61.093 62.100 -0.006 0.000 0.956 604 T CB 1.126 69.992 68.868 -0.002 0.000 1.113 604 T HN 0.372 nan 8.240 nan 0.000 0.554 605 V N 1.623 121.526 119.914 -0.019 0.000 2.515 605 V HA -0.122 3.998 4.120 0.000 0.000 0.250 605 V C 2.795 178.879 176.094 -0.017 0.000 1.058 605 V CA 2.297 64.583 62.300 -0.023 0.000 1.064 605 V CB -1.151 30.657 31.823 -0.024 0.000 0.675 605 V HN 1.028 nan 8.190 nan 0.000 0.461 606 E N -0.524 119.668 120.200 -0.013 0.000 2.112 606 E HA -0.202 4.148 4.350 0.000 0.000 0.190 606 E C 1.594 178.183 176.600 -0.018 0.000 0.979 606 E CA 1.194 57.587 56.400 -0.012 0.000 0.814 606 E CB -0.400 29.295 29.700 -0.008 0.000 0.762 606 E HN 0.456 nan 8.360 nan 0.000 0.460 607 D N 1.316 121.705 120.400 -0.018 0.000 2.133 607 D HA -0.152 4.488 4.640 0.000 0.000 0.195 607 D C 2.193 178.465 176.300 -0.046 0.000 0.997 607 D CA 1.565 55.549 54.000 -0.026 0.000 0.840 607 D CB -0.050 40.739 40.800 -0.019 0.000 0.947 607 D HN 0.152 nan 8.370 nan 0.000 0.452 608 V N 0.770 120.658 119.914 -0.043 0.000 2.488 608 V HA -0.140 3.980 4.120 0.000 0.000 0.246 608 V C 2.260 178.320 176.094 -0.056 0.000 1.046 608 V CA 1.260 63.522 62.300 -0.065 0.000 1.053 608 V CB -0.433 31.372 31.823 -0.029 0.000 0.679 608 V HN 0.136 nan 8.190 nan 0.000 0.458 609 E N 0.766 120.949 120.200 -0.029 0.000 2.110 609 E HA -0.195 4.155 4.350 0.000 0.000 0.193 609 E C 2.337 178.926 176.600 -0.018 0.000 0.988 609 E CA 1.862 58.253 56.400 -0.014 0.000 0.804 609 E CB -0.206 29.489 29.700 -0.008 0.000 0.745 609 E HN 0.824 nan 8.360 nan 0.000 0.458 610 T N -0.932 113.606 114.554 -0.027 0.000 2.951 610 T HA -0.017 4.333 4.350 0.000 0.000 0.268 610 T C 1.924 176.602 174.700 -0.038 0.000 1.073 610 T CA 0.451 62.535 62.100 -0.026 0.000 1.134 610 T CB -0.166 68.688 68.868 -0.023 0.000 0.884 610 T HN 0.054 nan 8.240 nan 0.000 0.479 611 I N 0.656 121.183 120.570 -0.071 0.000 2.286 611 I HA -0.006 4.164 4.170 0.000 0.000 0.245 611 I C 2.449 178.527 176.117 -0.065 0.000 1.104 611 I CA 1.040 62.271 61.300 -0.115 0.000 1.397 611 I CB -0.291 37.558 38.000 -0.252 0.000 1.072 611 I HN 0.205 nan 8.210 nan 0.000 0.417 612 I N 0.782 121.335 120.570 -0.028 0.000 2.163 612 I HA -0.328 3.843 4.170 0.000 0.000 0.243 612 I C 2.751 178.900 176.117 0.053 0.000 1.085 612 I CA 1.959 63.305 61.300 0.076 0.000 1.347 612 I CB -0.427 37.616 38.000 0.072 0.000 1.044 612 I HN 0.313 nan 8.210 nan 0.000 0.408 613 S N 0.011 115.721 115.700 0.017 0.000 2.428 613 S HA -0.119 4.352 4.470 0.000 0.000 0.230 613 S C 1.611 176.209 174.600 -0.005 0.000 1.014 613 S CA 0.818 59.022 58.200 0.007 0.000 0.957 613 S CB -0.349 62.852 63.200 0.001 0.000 0.784 613 S HN 0.513 nan 8.310 nan 0.000 0.499 614 E N 1.487 121.681 120.200 -0.010 0.000 2.474 614 E HA 0.117 4.467 4.350 0.000 0.000 0.195 614 E C 0.356 176.929 176.600 -0.046 0.000 1.039 614 E CA 0.472 56.859 56.400 -0.023 0.000 0.881 614 E CB 0.562 30.251 29.700 -0.019 0.000 0.970 614 E HN 0.777 nan 8.360 nan 0.000 0.486 615 T N -2.464 112.066 114.554 -0.039 0.000 2.916 615 T HA 0.347 4.697 4.350 0.000 0.000 0.292 615 T C 0.581 175.208 174.700 -0.122 0.000 1.064 615 T CA -0.564 61.460 62.100 -0.127 0.000 1.011 615 T CB 1.909 70.771 68.868 -0.011 0.000 1.152 615 T HN -0.065 nan 8.240 nan 0.000 0.510 616 T N -2.093 112.290 114.554 -0.286 0.000 3.209 616 T HA 0.303 4.653 4.350 0.000 0.000 0.295 616 T C -0.119 174.520 174.700 -0.102 0.000 0.977 616 T CA -0.533 61.478 62.100 -0.149 0.000 0.922 616 T CB -0.875 67.925 68.868 -0.114 0.000 1.152 616 T HN 0.663 nan 8.240 nan 0.000 0.527 617 Y N 1.579 121.881 120.300 0.004 0.000 2.511 617 Y HA 0.236 4.786 4.550 0.000 0.000 0.347 617 Y C 2.136 177.913 175.900 -0.204 0.000 1.257 617 Y CA -0.600 57.442 58.100 -0.096 0.000 1.469 617 Y CB 0.603 38.983 38.460 -0.133 0.000 1.353 617 Y HN 0.059 nan 8.280 nan 0.000 0.617 618 S N 0.550 116.262 115.700 0.020 0.000 2.368 618 S HA 0.030 4.500 4.470 0.000 0.000 0.224 618 S C 0.666 175.140 174.600 -0.209 0.000 1.029 618 S CA 1.071 59.245 58.200 -0.042 0.000 0.988 618 S CB -0.138 63.089 63.200 0.045 0.000 0.838 618 S HN 0.951 nan 8.310 nan 0.000 0.462 619 G N -0.705 107.864 108.800 -0.384 0.000 2.645 619 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 619 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 619 G C -1.931 172.279 174.900 -1.150 0.000 1.415 619 G CA -0.857 43.769 45.100 -0.789 0.000 0.785 619 G HN 0.172 nan 8.290 nan 0.000 0.483 620 F N -0.049 119.476 119.950 -0.708 0.000 2.561 620 F HA 0.523 5.050 4.527 0.000 0.000 0.313 620 F C -2.335 173.122 175.800 -0.571 0.000 1.126 620 F CA -1.926 55.816 58.000 -0.431 0.000 0.918 620 F CB 2.720 41.589 39.000 -0.219 0.000 1.199 620 F HN 0.157 nan 8.300 nan 0.000 0.444 621 P HA 0.180 nan 4.420 nan 0.000 0.272 621 P C -1.119 176.148 177.300 -0.056 0.000 1.240 621 P CA -0.367 62.774 63.100 0.067 0.000 0.791 621 P CB 1.214 33.000 31.700 0.145 0.000 0.978 622 V N 2.541 122.396 119.914 -0.097 0.000 2.525 622 V HA 0.627 4.747 4.120 0.000 0.000 0.299 622 V C -0.699 175.346 176.094 -0.081 0.000 1.034 622 V CA -0.831 61.365 62.300 -0.175 0.000 0.863 622 V CB 1.566 33.103 31.823 -0.476 0.000 0.999 622 V HN 0.414 nan 8.190 nan 0.000 0.423 623 V N 4.395 124.286 119.914 -0.038 0.000 2.919 623 V HA 0.655 4.775 4.120 0.000 0.000 0.316 623 V C 1.047 177.151 176.094 0.017 0.000 1.077 623 V CA -0.019 62.280 62.300 -0.003 0.000 0.977 623 V CB 1.263 33.091 31.823 0.009 0.000 1.039 623 V HN 0.655 nan 8.190 nan 0.000 0.441 624 V N 1.647 121.575 119.914 0.024 0.000 2.287 624 V HA -0.053 4.067 4.120 0.000 0.000 0.248 624 V C 1.153 177.270 176.094 0.037 0.000 1.053 624 V CA 2.417 64.739 62.300 0.036 0.000 1.027 624 V CB -0.656 31.184 31.823 0.029 0.000 0.646 624 V HN 1.277 nan 8.190 nan 0.000 0.447 625 S N -2.516 113.201 115.700 0.028 0.000 2.587 625 S HA 0.447 4.918 4.470 0.000 0.000 0.269 625 S C 0.090 174.703 174.600 0.021 0.000 1.154 625 S CA -0.860 57.355 58.200 0.026 0.000 0.824 625 S CB 1.586 64.800 63.200 0.023 0.000 1.118 625 S HN 0.141 nan 8.310 nan 0.000 0.462 626 R N 0.547 121.059 120.500 0.019 0.000 2.193 626 R HA -0.054 4.286 4.340 0.000 0.000 0.229 626 R C 1.916 178.226 176.300 0.016 0.000 1.110 626 R CA 1.584 57.694 56.100 0.016 0.000 0.988 626 R CB -0.193 30.115 30.300 0.014 0.000 0.871 626 R HN 0.866 nan 8.270 nan 0.000 0.458 627 E N 0.564 120.773 120.200 0.016 0.000 2.086 627 E HA -0.113 4.237 4.350 0.000 0.000 0.190 627 E C 1.871 178.481 176.600 0.016 0.000 0.975 627 E CA 1.205 57.614 56.400 0.015 0.000 0.813 627 E CB 0.203 29.911 29.700 0.013 0.000 0.768 627 E HN 0.269 nan 8.360 nan 0.000 0.457 628 S N -0.189 115.521 115.700 0.017 0.000 2.362 628 S HA -0.119 4.351 4.470 0.000 0.000 0.221 628 S C 0.937 175.549 174.600 0.020 0.000 1.032 628 S CA 0.649 58.860 58.200 0.018 0.000 0.973 628 S CB 0.076 63.286 63.200 0.017 0.000 0.849 628 S HN 0.294 nan 8.310 nan 0.000 0.465 629 Q N -0.132 119.680 119.800 0.019 0.000 2.494 629 Q HA -0.146 4.194 4.340 0.000 0.000 0.266 629 Q C -0.601 175.411 176.000 0.019 0.000 1.053 629 Q CA 0.666 56.481 55.803 0.020 0.000 1.029 629 Q CB -1.798 26.954 28.738 0.023 0.000 1.423 629 Q HN 0.680 nan 8.270 nan 0.000 0.516 630 R N 0.829 121.338 120.500 0.016 0.000 2.316 630 R HA 0.289 4.629 4.340 0.000 0.000 0.314 630 R C 0.506 176.811 176.300 0.009 0.000 1.069 630 R CA -0.314 55.792 56.100 0.011 0.000 0.959 630 R CB 0.505 30.811 30.300 0.010 0.000 0.987 630 R HN 0.115 nan 8.270 nan 0.000 0.446 631 L N 4.904 126.130 121.223 0.005 0.000 2.416 631 L HA 0.055 4.395 4.340 0.000 0.000 0.272 631 L C 0.347 177.217 176.870 0.000 0.000 1.161 631 L CA 0.600 55.443 54.840 0.005 0.000 0.845 631 L CB 1.442 43.503 42.059 0.005 0.000 1.119 631 L HN 0.583 nan 8.230 nan 0.000 0.464 632 V N 4.555 124.467 119.914 -0.004 0.000 2.996 632 V HA 0.434 4.554 4.120 0.000 0.000 0.235 632 V C 0.860 176.949 176.094 -0.008 0.000 1.205 632 V CA 0.737 63.035 62.300 -0.004 0.000 1.225 632 V CB 0.707 32.529 31.823 -0.003 0.000 0.995 632 V HN 0.947 nan 8.190 nan 0.000 0.484 633 G N -1.205 107.580 108.800 -0.025 0.000 2.650 633 G HA2 0.548 4.508 3.960 0.000 0.000 0.310 633 G HA3 0.548 4.508 3.960 0.000 0.000 0.310 633 G C -2.314 172.630 174.900 0.073 0.000 1.270 633 G CA -0.378 44.724 45.100 0.004 0.000 0.810 633 G HN -0.043 nan 8.290 nan 0.000 0.493 634 F N -0.199 119.695 119.950 -0.094 0.000 2.588 634 F HA 0.669 5.197 4.527 0.000 0.000 0.314 634 F C -1.147 174.615 175.800 -0.063 0.000 1.134 634 F CA -0.809 57.147 58.000 -0.074 0.000 0.961 634 F CB 2.198 41.171 39.000 -0.045 0.000 1.239 634 F HN 0.481 nan 8.300 nan 0.000 0.448 635 V N 7.199 126.788 119.914 -0.541 0.000 2.604 635 V HA 0.568 4.688 4.120 0.000 0.000 0.305 635 V C -0.934 174.942 176.094 -0.364 0.000 1.043 635 V CA -0.748 61.386 62.300 -0.277 0.000 0.888 635 V CB 2.022 33.757 31.823 -0.147 0.000 0.995 635 V HN 0.745 nan 8.190 nan 0.000 0.429 636 L N 6.024 127.179 121.223 -0.113 0.000 2.395 636 L HA 0.484 4.824 4.340 0.000 0.000 0.269 636 L C 1.750 178.596 176.870 -0.041 0.000 1.133 636 L CA -0.134 54.659 54.840 -0.079 0.000 0.812 636 L CB 0.805 42.880 42.059 0.028 0.000 1.125 636 L HN 0.803 nan 8.230 nan 0.000 0.452 637 R N 2.082 122.537 120.500 -0.075 0.000 2.091 637 R HA -0.154 4.186 4.340 0.000 0.000 0.238 637 R C 2.028 178.362 176.300 0.056 0.000 1.136 637 R CA 1.586 57.706 56.100 0.034 0.000 0.959 637 R CB -0.017 30.276 30.300 -0.011 0.000 0.856 637 R HN 0.603 nan 8.270 nan 0.000 0.437 638 R N 0.375 120.893 120.500 0.030 0.000 2.094 638 R HA -0.145 4.195 4.340 0.000 0.000 0.239 638 R C 1.906 178.229 176.300 0.040 0.000 1.137 638 R CA 2.034 58.154 56.100 0.034 0.000 0.943 638 R CB -0.352 29.964 30.300 0.027 0.000 0.850 638 R HN 0.421 nan 8.270 nan 0.000 0.433 639 D N 0.460 120.885 120.400 0.043 0.000 2.219 639 D HA -0.104 4.536 4.640 0.000 0.000 0.205 639 D C 1.998 178.331 176.300 0.055 0.000 0.970 639 D CA 0.871 54.899 54.000 0.046 0.000 0.851 639 D CB 0.009 40.839 40.800 0.051 0.000 0.943 639 D HN 0.231 nan 8.370 nan 0.000 0.488 640 L N 0.474 121.742 121.223 0.076 0.000 2.005 640 L HA -0.103 4.237 4.340 0.000 0.000 0.207 640 L C 2.599 179.501 176.870 0.054 0.000 1.072 640 L CA 0.705 55.596 54.840 0.085 0.000 0.744 640 L CB -0.331 41.808 42.059 0.132 0.000 0.895 640 L HN -0.038 nan 8.230 nan 0.000 0.433 641 I N 0.068 120.671 120.570 0.055 0.000 2.091 641 I HA -0.363 3.808 4.170 0.000 0.000 0.239 641 I C 2.488 178.619 176.117 0.023 0.000 1.061 641 I CA 1.766 63.089 61.300 0.038 0.000 1.317 641 I CB -0.303 37.720 38.000 0.038 0.000 1.031 641 I HN 0.182 nan 8.210 nan 0.000 0.401 642 I N -0.082 120.501 120.570 0.023 0.000 2.127 642 I HA -0.306 3.864 4.170 0.000 0.000 0.241 642 I C 2.694 178.814 176.117 0.006 0.000 1.075 642 I CA 1.437 62.745 61.300 0.014 0.000 1.334 642 I CB -0.402 37.607 38.000 0.015 0.000 1.040 642 I HN 0.147 nan 8.210 nan 0.000 0.405 643 S N 0.519 116.223 115.700 0.007 0.000 2.399 643 S HA -0.090 4.380 4.470 0.000 0.000 0.231 643 S C 1.975 176.563 174.600 -0.020 0.000 1.022 643 S CA 1.183 59.378 58.200 -0.008 0.000 0.983 643 S CB -0.236 62.959 63.200 -0.009 0.000 0.803 643 S HN 0.298 nan 8.310 nan 0.000 0.480 644 I N 1.049 121.612 120.570 -0.012 0.000 2.286 644 I HA -0.131 4.039 4.170 0.000 0.000 0.245 644 I C 2.360 178.468 176.117 -0.014 0.000 1.104 644 I CA 1.084 62.373 61.300 -0.018 0.000 1.397 644 I CB -0.245 37.749 38.000 -0.009 0.000 1.072 644 I HN 0.291 nan 8.210 nan 0.000 0.417 645 E N 0.759 120.955 120.200 -0.006 0.000 2.106 645 E HA -0.193 4.157 4.350 0.000 0.000 0.192 645 E C 1.597 178.193 176.600 -0.007 0.000 0.984 645 E CA 1.050 57.447 56.400 -0.004 0.000 0.806 645 E CB -0.091 29.610 29.700 0.001 0.000 0.750 645 E HN 0.445 nan 8.360 nan 0.000 0.458 646 N N 0.332 119.026 118.700 -0.009 0.000 2.459 646 N HA -0.043 4.697 4.740 0.000 0.000 0.181 646 N C 1.258 176.758 175.510 -0.016 0.000 1.046 646 N CA 0.894 53.937 53.050 -0.011 0.000 0.904 646 N CB 0.010 38.490 38.487 -0.011 0.000 0.964 646 N HN 0.125 nan 8.380 nan 0.000 0.444 647 A N 0.937 123.744 122.820 -0.022 0.000 1.975 647 A HA 0.034 4.354 4.320 0.000 0.000 0.215 647 A C 1.965 179.537 177.584 -0.019 0.000 1.170 647 A CA 0.423 52.445 52.037 -0.026 0.000 0.656 647 A CB -0.041 18.935 19.000 -0.040 0.000 0.821 647 A HN 0.163 nan 8.150 nan 0.000 0.449 648 R N -0.341 120.150 120.500 -0.015 0.000 2.280 648 R HA 0.045 4.385 4.340 0.000 0.000 0.207 648 R C 1.298 177.594 176.300 -0.007 0.000 1.043 648 R CA 1.056 57.150 56.100 -0.010 0.000 1.006 648 R CB -0.111 30.184 30.300 -0.008 0.000 0.885 648 R HN 0.342 nan 8.270 nan 0.000 0.467 649 K N 0.523 120.919 120.400 -0.008 0.000 2.399 649 K HA 0.105 4.425 4.320 0.000 0.000 0.204 649 K C 1.370 177.967 176.600 -0.006 0.000 1.023 649 K CA -0.047 56.237 56.287 -0.006 0.000 1.127 649 K CB 0.518 33.015 32.500 -0.005 0.000 0.856 649 K HN -0.150 nan 8.250 nan 0.000 0.514 650 K N 0.312 120.707 120.400 -0.007 0.000 2.365 650 K HA 0.076 4.396 4.320 0.000 0.000 0.195 650 K C -0.247 176.350 176.600 -0.005 0.000 1.079 650 K CA 0.449 56.731 56.287 -0.007 0.000 0.979 650 K CB 0.726 33.219 32.500 -0.011 0.000 0.929 650 K HN 0.112 nan 8.250 nan 0.000 0.523 651 Q N 1.893 121.690 119.800 -0.005 0.000 2.454 651 Q HA -0.157 4.183 4.340 0.000 0.000 0.341 651 Q C -1.059 174.939 176.000 -0.002 0.000 1.437 651 Q CA 1.005 56.807 55.803 -0.002 0.000 0.935 651 Q CB -1.349 27.389 28.738 -0.001 0.000 1.164 651 Q HN 0.354 nan 8.270 nan 0.000 0.373 652 D N -0.656 119.742 120.400 -0.004 0.000 2.388 652 D HA 0.286 4.926 4.640 0.000 0.000 0.221 652 D C 1.224 177.524 176.300 -0.000 0.000 1.133 652 D CA 0.614 54.613 54.000 -0.002 0.000 0.831 652 D CB 0.328 41.125 40.800 -0.005 0.000 0.962 652 D HN 0.579 nan 8.370 nan 0.000 0.502 653 G N 0.518 109.318 108.800 -0.000 0.000 2.221 653 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 653 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 653 G C 0.239 175.139 174.900 0.000 0.000 1.041 653 G CA -0.015 45.086 45.100 0.002 0.000 0.807 653 G HN 0.327 nan 8.290 nan 0.000 0.502 654 V N 0.694 120.605 119.914 -0.004 0.000 2.470 654 V HA 0.486 4.607 4.120 0.000 0.000 0.276 654 V C 1.178 177.269 176.094 -0.006 0.000 1.040 654 V CA 0.158 62.454 62.300 -0.008 0.000 1.008 654 V CB 0.954 32.767 31.823 -0.017 0.000 0.990 654 V HN 0.950 nan 8.190 nan 0.000 0.477 655 V N 2.701 122.613 119.914 -0.003 0.000 3.184 655 V HA 0.565 4.685 4.120 0.000 0.000 0.308 655 V C 1.102 177.194 176.094 -0.003 0.000 1.243 655 V CA 0.001 62.300 62.300 -0.001 0.000 1.058 655 V CB 1.455 33.281 31.823 0.004 0.000 1.183 655 V HN 0.560 nan 8.190 nan 0.000 0.471 656 S N -0.040 115.660 115.700 -0.001 0.000 2.481 656 S HA -0.064 4.407 4.470 0.000 0.000 0.231 656 S C 1.409 176.008 174.600 -0.002 0.000 0.996 656 S CA 1.446 59.644 58.200 -0.003 0.000 0.942 656 S CB -0.641 62.559 63.200 -0.001 0.000 0.768 656 S HN 1.210 nan 8.310 nan 0.000 0.520 657 T N -1.327 113.228 114.554 0.002 0.000 3.134 657 T HA 0.367 4.718 4.350 0.000 0.000 0.260 657 T C 0.335 175.037 174.700 0.003 0.000 1.027 657 T CA -0.391 61.712 62.100 0.005 0.000 0.913 657 T CB 0.204 69.080 68.868 0.013 0.000 1.046 657 T HN 0.039 nan 8.240 nan 0.000 0.553 658 S N 1.597 117.296 115.700 -0.002 0.000 2.564 658 S HA 0.447 4.918 4.470 0.000 0.000 0.278 658 S C 0.186 174.785 174.600 -0.002 0.000 1.333 658 S CA -0.535 57.664 58.200 -0.002 0.000 1.048 658 S CB 0.147 63.343 63.200 -0.006 0.000 0.900 658 S HN 0.354 nan 8.310 nan 0.000 0.505 659 I N 2.897 123.474 120.570 0.012 0.000 2.441 659 I HA 0.231 4.402 4.170 0.000 0.000 0.287 659 I C 0.094 176.232 176.117 0.036 0.000 1.049 659 I CA 0.374 61.690 61.300 0.026 0.000 1.381 659 I CB 0.456 38.476 38.000 0.033 0.000 1.409 659 I HN 0.490 nan 8.210 nan 0.000 0.523 660 I N 7.581 128.144 120.570 -0.012 0.000 2.336 660 I HA 0.289 4.459 4.170 0.000 0.000 0.292 660 I C -0.878 175.176 176.117 -0.106 0.000 0.991 660 I CA -0.708 60.508 61.300 -0.140 0.000 1.227 660 I CB 0.708 38.580 38.000 -0.213 0.000 1.366 660 I HN 0.499 nan 8.210 nan 0.000 0.466 661 Y N 3.617 123.728 120.300 -0.315 0.000 2.462 661 Y HA 0.555 5.105 4.550 0.000 0.000 0.346 661 Y C -0.772 174.906 175.900 -0.370 0.000 0.976 661 Y CA -1.187 56.770 58.100 -0.238 0.000 1.044 661 Y CB 0.934 39.341 38.460 -0.089 0.000 1.230 661 Y HN 0.370 nan 8.280 nan 0.000 0.455 662 F N 0.665 120.672 119.950 0.095 0.000 2.682 662 F HA 0.173 4.700 4.527 0.000 0.000 0.308 662 F C 1.035 176.878 175.800 0.071 0.000 1.093 662 F CA -0.190 57.821 58.000 0.019 0.000 1.244 662 F CB 0.518 39.527 39.000 0.015 0.000 1.052 662 F HN 0.652 nan 8.300 nan 0.000 0.573 663 T N -2.956 111.786 114.554 0.314 0.000 2.788 663 T HA 0.136 4.487 4.350 0.000 0.000 0.280 663 T C 1.187 175.998 174.700 0.184 0.000 0.984 663 T CA -0.393 61.842 62.100 0.225 0.000 0.972 663 T CB 1.351 70.329 68.868 0.184 0.000 1.039 663 T HN 0.015 nan 8.240 nan 0.000 0.530 664 E N 0.066 120.293 120.200 0.045 0.000 2.077 664 E HA -0.049 4.301 4.350 0.000 0.000 0.193 664 E C 0.017 176.434 176.600 -0.305 0.000 0.989 664 E CA 1.410 57.708 56.400 -0.171 0.000 0.800 664 E CB -0.146 29.382 29.700 -0.287 0.000 0.746 664 E HN 0.822 nan 8.360 nan 0.000 0.452 665 H N -1.762 117.380 119.070 0.120 0.000 2.771 665 H HA 0.444 5.000 4.556 0.000 0.000 0.367 665 H C -0.781 174.370 175.328 -0.294 0.000 1.172 665 H CA -0.642 55.415 56.048 0.016 0.000 1.186 665 H CB 1.745 31.491 29.762 -0.027 0.000 1.790 665 H HN -0.088 nan 8.280 nan 0.000 0.556 666 S N 1.974 117.394 115.700 -0.467 0.000 2.585 666 S HA 0.178 4.649 4.470 0.000 0.000 0.273 666 S C -2.127 172.187 174.600 -0.477 0.000 1.339 666 S CA -1.235 56.330 58.200 -1.057 0.000 1.028 666 S CB 0.135 62.891 63.200 -0.740 0.000 0.906 666 S HN 0.459 nan 8.310 nan 0.000 0.528 667 P HA 0.271 nan 4.420 nan 0.000 0.272 667 P C -2.763 174.442 177.300 -0.158 0.000 1.223 667 P CA -1.483 61.499 63.100 -0.197 0.000 0.784 667 P CB -0.812 30.805 31.700 -0.138 0.000 0.923 668 P HA 0.152 nan 4.420 nan 0.000 0.261 668 P C -0.725 176.518 177.300 -0.096 0.000 1.203 668 P CA 0.529 63.574 63.100 -0.091 0.000 0.767 668 P CB 0.079 31.740 31.700 -0.065 0.000 0.785 669 L N 6.086 127.242 121.223 -0.112 0.000 2.388 669 L HA 0.554 4.894 4.340 0.000 0.000 0.264 669 L C -2.089 174.680 176.870 -0.167 0.000 0.998 669 L CA -2.409 52.349 54.840 -0.138 0.000 0.817 669 L CB 1.021 42.993 42.059 -0.145 0.000 1.338 669 L HN 0.265 nan 8.230 nan 0.000 0.414 670 P HA 0.169 nan 4.420 nan 0.000 0.267 670 P C -2.203 174.890 177.300 -0.344 0.000 1.200 670 P CA -0.871 62.036 63.100 -0.323 0.000 0.772 670 P CB 0.017 31.342 31.700 -0.625 0.000 0.855 671 P HA -0.133 nan 4.420 nan 0.000 0.225 671 P C 1.018 178.293 177.300 -0.042 0.000 1.148 671 P CA 1.268 64.325 63.100 -0.072 0.000 0.779 671 P CB -0.328 31.381 31.700 0.014 0.000 0.780 672 Y N -1.254 119.043 120.300 -0.005 0.000 2.490 672 Y HA 0.312 4.863 4.550 0.000 0.000 0.281 672 Y C 0.449 176.348 175.900 -0.002 0.000 1.174 672 Y CA -0.640 57.458 58.100 -0.003 0.000 1.295 672 Y CB -1.595 36.863 38.460 -0.003 0.000 1.062 672 Y HN -0.303 nan 8.280 nan 0.000 0.522 673 T N 4.630 119.017 114.554 -0.278 0.000 2.907 673 T HA 0.214 4.564 4.350 0.000 0.000 0.298 673 T C -2.115 172.557 174.700 -0.046 0.000 1.017 673 T CA -1.139 60.863 62.100 -0.164 0.000 1.118 673 T CB 0.727 69.447 68.868 -0.246 0.000 0.948 673 T HN 0.133 nan 8.240 nan 0.000 0.531 674 P HA 0.198 nan 4.420 nan 0.000 0.269 674 P C -2.581 174.717 177.300 -0.003 0.000 1.217 674 P CA -1.194 61.909 63.100 0.005 0.000 0.783 674 P CB -0.708 31.000 31.700 0.013 0.000 0.898 675 P HA 0.026 nan 4.420 nan 0.000 0.267 675 P C 0.287 177.601 177.300 0.023 0.000 1.201 675 P CA 0.277 63.385 63.100 0.013 0.000 0.775 675 P CB 0.030 31.737 31.700 0.012 0.000 0.854 676 T N -0.533 114.055 114.554 0.056 0.000 2.849 676 T HA 0.512 4.863 4.350 0.000 0.000 0.276 676 T C -0.227 174.494 174.700 0.035 0.000 0.971 676 T CA -0.876 61.283 62.100 0.098 0.000 0.949 676 T CB 0.623 69.662 68.868 0.286 0.000 1.093 676 T HN 0.275 nan 8.240 nan 0.000 0.545 677 L N 0.907 122.107 121.223 -0.039 0.000 2.377 677 L HA 0.461 4.801 4.340 0.000 0.000 0.270 677 L C -0.225 176.364 176.870 -0.468 0.000 0.991 677 L CA -0.790 53.940 54.840 -0.183 0.000 0.851 677 L CB 1.499 43.464 42.059 -0.158 0.000 1.218 677 L HN 0.805 nan 8.230 nan 0.000 0.420 678 K N 4.908 124.961 120.400 -0.578 0.000 2.339 678 K HA 0.308 4.628 4.320 0.000 0.000 0.286 678 K C -0.068 176.215 176.600 -0.528 0.000 1.050 678 K CA -0.242 55.518 56.287 -0.879 0.000 0.956 678 K CB 0.705 32.820 32.500 -0.642 0.000 0.990 678 K HN 0.702 nan 8.250 nan 0.000 0.475 679 L N 4.963 125.834 121.223 -0.587 0.000 3.289 679 L HA 0.206 4.546 4.340 0.000 0.000 0.291 679 L C 1.544 178.336 176.870 -0.130 0.000 1.279 679 L CA -0.227 54.393 54.840 -0.367 0.000 1.025 679 L CB 0.185 41.954 42.059 -0.484 0.000 1.413 679 L HN 0.707 nan 8.230 nan 0.000 0.593 680 R N 1.572 122.005 120.500 -0.112 0.000 2.152 680 R HA -0.145 4.195 4.340 0.000 0.000 0.232 680 R C 1.840 178.177 176.300 0.062 0.000 1.117 680 R CA 1.827 57.962 56.100 0.058 0.000 0.981 680 R CB 0.148 30.454 30.300 0.011 0.000 0.870 680 R HN 0.500 nan 8.270 nan 0.000 0.451 681 N N 0.974 119.679 118.700 0.009 0.000 2.521 681 N HA -0.094 4.646 4.740 0.000 0.000 0.188 681 N C 1.078 176.609 175.510 0.036 0.000 1.146 681 N CA 0.692 53.751 53.050 0.015 0.000 0.893 681 N CB -0.207 38.275 38.487 -0.010 0.000 0.975 681 N HN 0.582 nan 8.380 nan 0.000 0.451 682 I N -3.557 117.054 120.570 0.068 0.000 3.936 682 I HA 0.408 4.578 4.170 0.000 0.000 0.330 682 I C -0.472 175.709 176.117 0.108 0.000 1.509 682 I CA -0.789 60.560 61.300 0.081 0.000 1.126 682 I CB 0.208 38.255 38.000 0.077 0.000 1.115 682 I HN -0.133 nan 8.210 nan 0.000 0.424 683 L N 2.063 123.357 121.223 0.117 0.000 2.280 683 L HA 0.518 4.858 4.340 0.000 0.000 0.287 683 L C -0.392 176.519 176.870 0.069 0.000 1.023 683 L CA -0.157 54.737 54.840 0.090 0.000 0.819 683 L CB 1.036 43.173 42.059 0.130 0.000 1.212 683 L HN 0.080 nan 8.230 nan 0.000 0.420 684 D N 4.467 124.915 120.400 0.079 0.000 2.349 684 D HA 0.032 4.672 4.640 0.000 0.000 0.266 684 D C 0.782 177.120 176.300 0.064 0.000 1.293 684 D CA 0.405 54.455 54.000 0.082 0.000 0.926 684 D CB 0.615 41.489 40.800 0.124 0.000 1.090 684 D HN 0.642 nan 8.370 nan 0.000 0.502 685 L N 2.200 123.449 121.223 0.044 0.000 2.591 685 L HA 0.075 4.415 4.340 0.000 0.000 0.228 685 L C 0.638 177.519 176.870 0.019 0.000 1.133 685 L CA 0.230 55.088 54.840 0.030 0.000 0.880 685 L CB 0.115 42.191 42.059 0.028 0.000 1.033 685 L HN 0.221 nan 8.230 nan 0.000 0.450 686 S N 0.184 115.897 115.700 0.022 0.000 2.327 686 S HA 0.297 4.767 4.470 0.000 0.000 0.203 686 S C -2.358 172.250 174.600 0.013 0.000 1.326 686 S CA -0.827 57.378 58.200 0.009 0.000 1.248 686 S CB 0.414 63.622 63.200 0.015 0.000 1.199 686 S HN 0.025 nan 8.310 nan 0.000 0.422 687 P HA 0.356 nan 4.420 nan 0.000 0.282 687 P C -0.632 176.659 177.300 -0.015 0.000 1.249 687 P CA -0.524 62.565 63.100 -0.018 0.000 0.806 687 P CB 0.577 32.260 31.700 -0.028 0.000 0.984 688 F N 2.262 122.120 119.950 -0.153 0.000 2.427 688 F HA 0.301 4.828 4.527 0.000 0.000 0.352 688 F C 0.845 176.573 175.800 -0.120 0.000 1.100 688 F CA 0.634 58.550 58.000 -0.140 0.000 1.191 688 F CB 0.730 39.618 39.000 -0.187 0.000 1.128 688 F HN 0.308 nan 8.300 nan 0.000 0.533 689 T N 2.895 117.230 114.554 -0.365 0.000 2.912 689 T HA 0.809 5.159 4.350 0.000 0.000 0.288 689 T C -1.083 173.520 174.700 -0.162 0.000 1.030 689 T CA -0.820 61.170 62.100 -0.183 0.000 1.020 689 T CB 1.672 70.437 68.868 -0.172 0.000 1.056 689 T HN 0.414 nan 8.240 nan 0.000 0.480 690 V N 1.905 121.805 119.914 -0.023 0.000 2.925 690 V HA 0.678 4.798 4.120 0.000 0.000 0.311 690 V C 0.469 176.569 176.094 0.009 0.000 1.104 690 V CA -0.783 61.531 62.300 0.023 0.000 0.954 690 V CB 2.533 34.422 31.823 0.110 0.000 1.022 690 V HN 1.324 nan 8.190 nan 0.000 0.427 691 T N -0.666 113.892 114.554 0.006 0.000 2.910 691 T HA 0.184 4.535 4.350 0.000 0.000 0.293 691 T C 0.964 175.685 174.700 0.036 0.000 1.015 691 T CA 0.022 62.129 62.100 0.012 0.000 1.094 691 T CB 1.066 69.928 68.868 -0.010 0.000 0.968 691 T HN 0.815 nan 8.240 nan 0.000 0.521 692 D N 2.383 122.820 120.400 0.061 0.000 2.221 692 D HA -0.158 4.483 4.640 0.000 0.000 0.204 692 D C 1.637 177.966 176.300 0.049 0.000 0.982 692 D CA 1.022 55.058 54.000 0.060 0.000 0.857 692 D CB -0.404 40.446 40.800 0.083 0.000 0.934 692 D HN 0.603 nan 8.370 nan 0.000 0.475 693 L N 0.149 121.404 121.223 0.054 0.000 2.591 693 L HA 0.089 4.429 4.340 0.000 0.000 0.228 693 L C 0.352 177.238 176.870 0.027 0.000 1.133 693 L CA 0.161 55.025 54.840 0.041 0.000 0.880 693 L CB -0.342 41.743 42.059 0.043 0.000 1.033 693 L HN -0.118 nan 8.230 nan 0.000 0.450 694 T N 2.899 117.469 114.554 0.026 0.000 2.799 694 T HA 0.149 4.499 4.350 0.000 0.000 0.296 694 T C -2.185 172.527 174.700 0.018 0.000 0.947 694 T CA -1.053 61.063 62.100 0.026 0.000 1.141 694 T CB 0.584 69.474 68.868 0.038 0.000 0.891 694 T HN 0.002 nan 8.240 nan 0.000 0.533 695 P HA 0.066 nan 4.420 nan 0.000 0.267 695 P C 1.005 178.306 177.300 0.001 0.000 1.200 695 P CA -0.400 62.705 63.100 0.009 0.000 0.772 695 P CB 0.590 32.298 31.700 0.014 0.000 0.855 696 M N 1.144 120.732 119.600 -0.021 0.000 2.159 696 M HA -0.145 4.335 4.480 0.000 0.000 0.263 696 M C 2.012 178.307 176.300 -0.009 0.000 1.063 696 M CA 1.676 56.941 55.300 -0.057 0.000 1.110 696 M CB -1.412 31.103 32.600 -0.141 0.000 1.374 696 M HN 0.567 nan 8.290 nan 0.000 0.411 697 E N 0.616 120.826 120.200 0.016 0.000 2.086 697 E HA -0.241 4.109 4.350 0.000 0.000 0.200 697 E C 1.951 178.561 176.600 0.017 0.000 1.012 697 E CA 1.681 58.090 56.400 0.017 0.000 0.812 697 E CB -0.115 29.591 29.700 0.011 0.000 0.743 697 E HN 0.510 nan 8.360 nan 0.000 0.453 698 I N 0.306 120.889 120.570 0.022 0.000 2.353 698 I HA -0.218 3.952 4.170 0.000 0.000 0.248 698 I C 2.398 178.550 176.117 0.058 0.000 1.119 698 I CA 0.486 61.807 61.300 0.034 0.000 1.417 698 I CB -0.068 37.955 38.000 0.038 0.000 1.078 698 I HN 0.068 nan 8.210 nan 0.000 0.421 699 V N 0.481 120.435 119.914 0.066 0.000 2.343 699 V HA -0.220 3.900 4.120 0.000 0.000 0.247 699 V C 2.448 178.648 176.094 0.177 0.000 1.051 699 V CA 1.464 63.843 62.300 0.131 0.000 1.036 699 V CB -0.444 31.430 31.823 0.085 0.000 0.654 699 V HN 0.236 nan 8.190 nan 0.000 0.451 700 V N 0.349 120.298 119.914 0.058 0.000 2.407 700 V HA -0.292 3.828 4.120 0.000 0.000 0.248 700 V C 2.251 178.393 176.094 0.080 0.000 1.055 700 V CA 2.360 64.683 62.300 0.039 0.000 1.049 700 V CB -0.717 31.108 31.823 0.004 0.000 0.662 700 V HN 0.598 nan 8.190 nan 0.000 0.455 701 D N 0.104 120.534 120.400 0.050 0.000 2.097 701 D HA -0.153 4.487 4.640 0.000 0.000 0.195 701 D C 1.969 178.275 176.300 0.009 0.000 0.989 701 D CA 1.437 55.450 54.000 0.022 0.000 0.827 701 D CB -0.131 40.674 40.800 0.009 0.000 0.966 701 D HN 0.432 nan 8.370 nan 0.000 0.456 702 I N -0.546 120.031 120.570 0.012 0.000 2.252 702 I HA -0.216 3.954 4.170 0.000 0.000 0.245 702 I C 1.761 177.780 176.117 -0.164 0.000 1.102 702 I CA 0.560 61.793 61.300 -0.113 0.000 1.385 702 I CB -0.240 37.669 38.000 -0.151 0.000 1.064 702 I HN 0.031 nan 8.210 nan 0.000 0.414 703 F N 0.732 120.591 119.950 -0.150 0.000 2.171 703 F HA -0.190 4.338 4.527 0.000 0.000 0.300 703 F C 2.734 178.467 175.800 -0.112 0.000 1.090 703 F CA 1.539 59.459 58.000 -0.133 0.000 1.293 703 F CB -0.326 38.621 39.000 -0.088 0.000 1.013 703 F HN -0.090 nan 8.300 nan 0.000 0.486 704 R N 0.407 120.960 120.500 0.088 0.000 2.093 704 R HA -0.081 4.259 4.340 0.000 0.000 0.224 704 R C 1.957 178.239 176.300 -0.030 0.000 1.101 704 R CA 1.158 57.273 56.100 0.026 0.000 0.979 704 R CB -0.054 30.255 30.300 0.016 0.000 0.877 704 R HN 0.195 nan 8.270 nan 0.000 0.441 705 K N -0.167 120.197 120.400 -0.060 0.000 2.305 705 K HA 0.061 4.381 4.320 0.000 0.000 0.199 705 K C 1.524 178.053 176.600 -0.118 0.000 1.047 705 K CA 0.618 56.858 56.287 -0.080 0.000 0.976 705 K CB 0.363 32.817 32.500 -0.077 0.000 0.765 705 K HN 0.197 nan 8.250 nan 0.000 0.474 706 L N -0.747 120.367 121.223 -0.181 0.000 2.766 706 L HA 0.246 4.586 4.340 0.000 0.000 0.242 706 L C 0.523 177.274 176.870 -0.198 0.000 1.136 706 L CA -0.186 54.520 54.840 -0.222 0.000 0.933 706 L CB 0.745 42.579 42.059 -0.376 0.000 1.241 706 L HN 0.199 nan 8.230 nan 0.000 0.522 707 G N 2.177 110.883 108.800 -0.157 0.000 2.359 707 G HA2 -0.263 3.697 3.960 0.000 0.000 0.298 707 G HA3 -0.263 3.697 3.960 0.000 0.000 0.298 707 G C -0.055 174.749 174.900 -0.160 0.000 1.030 707 G CA 0.006 45.039 45.100 -0.110 0.000 1.149 707 G HN 0.210 nan 8.290 nan 0.000 0.512 708 L N -0.914 120.138 121.223 -0.286 0.000 2.418 708 L HA 0.428 4.768 4.340 0.000 0.000 0.265 708 L C 1.946 178.702 176.870 -0.190 0.000 1.143 708 L CA -0.817 53.782 54.840 -0.401 0.000 0.809 708 L CB 0.782 42.302 42.059 -0.899 0.000 1.124 708 L HN 0.285 nan 8.230 nan 0.000 0.456 709 R N 0.694 121.102 120.500 -0.153 0.000 2.223 709 R HA 0.067 4.407 4.340 0.000 0.000 0.198 709 R C -0.076 176.229 176.300 0.007 0.000 0.984 709 R CA 0.327 56.405 56.100 -0.036 0.000 1.018 709 R CB 0.277 30.547 30.300 -0.049 0.000 0.945 709 R HN 0.682 nan 8.270 nan 0.000 0.479 710 Q N -0.844 118.891 119.800 -0.108 0.000 2.900 710 Q HA 0.180 4.520 4.340 0.000 0.000 0.297 710 Q C -1.762 174.133 176.000 -0.175 0.000 0.889 710 Q CA -0.860 54.929 55.803 -0.024 0.000 0.777 710 Q CB 1.112 29.771 28.738 -0.131 0.000 1.518 710 Q HN 0.061 nan 8.270 nan 0.000 0.430 711 C N 1.237 120.542 119.300 0.009 0.000 2.994 711 C HA 0.830 5.290 4.460 0.000 0.000 0.305 711 C C -1.224 173.774 174.990 0.014 0.000 1.251 711 C CA -0.453 58.562 59.018 -0.006 0.000 1.478 711 C CB 1.074 28.890 27.740 0.126 0.000 1.922 711 C HN 0.759 nan 8.230 nan 0.000 0.472 712 L N 4.034 125.256 121.223 -0.002 0.000 2.331 712 L HA 0.766 5.106 4.340 0.000 0.000 0.275 712 L C -0.538 176.346 176.870 0.022 0.000 1.022 712 L CA -0.707 54.136 54.840 0.005 0.000 0.812 712 L CB 1.836 43.891 42.059 -0.008 0.000 1.257 712 L HN 0.431 nan 8.230 nan 0.000 0.435 713 V N 0.525 120.454 119.914 0.026 0.000 2.417 713 V HA 0.525 4.645 4.120 0.000 0.000 0.291 713 V C 0.200 176.312 176.094 0.030 0.000 1.024 713 V CA -0.492 61.826 62.300 0.029 0.000 0.861 713 V CB 1.671 33.513 31.823 0.031 0.000 0.985 713 V HN 0.921 nan 8.190 nan 0.000 0.436 714 T N 0.804 115.375 114.554 0.028 0.000 2.942 714 T HA 0.684 5.034 4.350 0.000 0.000 0.289 714 T C -0.817 173.936 174.700 0.088 0.000 1.044 714 T CA -0.673 61.450 62.100 0.040 0.000 1.023 714 T CB 1.862 70.730 68.868 0.000 0.000 1.123 714 T HN 0.797 nan 8.240 nan 0.000 0.512 715 H N 0.757 119.821 119.070 -0.010 0.000 3.092 715 H HA 0.408 4.964 4.556 0.000 0.000 0.308 715 H C -0.481 174.841 175.328 -0.010 0.000 1.047 715 H CA -0.241 55.801 56.048 -0.009 0.000 1.466 715 H CB -0.293 29.466 29.762 -0.005 0.000 1.597 715 H HN 0.758 nan 8.280 nan 0.000 0.512 716 N N 3.969 122.482 118.700 -0.312 0.000 2.714 716 N HA -0.169 4.572 4.740 0.000 0.000 0.253 716 N C 1.069 176.528 175.510 -0.084 0.000 1.024 716 N CA 1.754 54.670 53.050 -0.222 0.000 0.726 716 N CB -1.337 36.978 38.487 -0.288 0.000 0.908 716 N HN 1.169 nan 8.380 nan 0.000 0.542 717 G N -1.244 107.522 108.800 -0.057 0.000 2.176 717 G HA2 -0.367 3.593 3.960 0.000 0.000 0.253 717 G HA3 -0.367 3.593 3.960 0.000 0.000 0.253 717 G C 0.004 174.903 174.900 -0.003 0.000 0.979 717 G CA 0.439 45.522 45.100 -0.030 0.000 0.641 717 G HN 0.734 nan 8.290 nan 0.000 0.530 718 R N 0.204 120.717 120.500 0.020 0.000 2.494 718 R HA 0.623 4.963 4.340 0.000 0.000 0.305 718 R C -0.383 175.946 176.300 0.049 0.000 0.959 718 R CA -0.958 55.167 56.100 0.042 0.000 0.864 718 R CB 1.077 31.418 30.300 0.069 0.000 1.159 718 R HN 0.352 nan 8.270 nan 0.000 0.446 719 L N 5.432 126.676 121.223 0.035 0.000 2.410 719 L HA 0.125 4.465 4.340 0.000 0.000 0.273 719 L C 0.089 176.980 176.870 0.036 0.000 1.144 719 L CA 0.569 55.430 54.840 0.034 0.000 0.863 719 L CB 0.690 42.768 42.059 0.031 0.000 1.140 719 L HN 0.852 nan 8.230 nan 0.000 0.463 720 L N 3.982 125.226 121.223 0.035 0.000 2.526 720 L HA 0.512 4.852 4.340 0.000 0.000 0.210 720 L C 0.933 177.813 176.870 0.016 0.000 1.048 720 L CA 0.515 55.369 54.840 0.025 0.000 0.852 720 L CB 0.355 42.431 42.059 0.028 0.000 1.128 720 L HN 0.819 nan 8.230 nan 0.000 0.482 721 G N -0.567 108.244 108.800 0.018 0.000 2.489 721 G HA2 0.413 4.374 3.960 0.000 0.000 0.305 721 G HA3 0.413 4.374 3.960 0.000 0.000 0.305 721 G C -2.153 172.754 174.900 0.013 0.000 1.311 721 G CA -0.355 44.750 45.100 0.009 0.000 0.813 721 G HN -0.098 nan 8.290 nan 0.000 0.480 722 I N -0.541 120.029 120.570 0.000 0.000 2.730 722 I HA 0.750 4.920 4.170 0.000 0.000 0.298 722 I C -1.321 174.797 176.117 0.002 0.000 1.089 722 I CA -1.501 59.801 61.300 0.005 0.000 1.041 722 I CB 2.174 40.174 38.000 0.000 0.000 1.235 722 I HN 0.434 nan 8.210 nan 0.000 0.423 723 I N 5.377 125.967 120.570 0.033 0.000 2.499 723 I HA 0.376 4.546 4.170 0.000 0.000 0.288 723 I C -0.157 176.024 176.117 0.107 0.000 1.048 723 I CA -0.428 60.890 61.300 0.030 0.000 1.062 723 I CB 2.229 40.240 38.000 0.019 0.000 1.238 723 I HN 0.574 nan 8.210 nan 0.000 0.426 724 T N 0.782 115.356 114.554 0.034 0.000 2.937 724 T HA 0.363 4.713 4.350 0.000 0.000 0.283 724 T C 0.831 175.542 174.700 0.017 0.000 1.012 724 T CA -0.743 61.412 62.100 0.093 0.000 0.997 724 T CB 2.248 71.143 68.868 0.044 0.000 1.136 724 T HN 0.629 nan 8.240 nan 0.000 0.551 725 K N 0.204 120.684 120.400 0.133 0.000 2.057 725 K HA -0.113 4.207 4.320 0.000 0.000 0.207 725 K C 2.231 178.799 176.600 -0.054 0.000 1.049 725 K CA 1.322 57.632 56.287 0.039 0.000 0.931 725 K CB -0.208 32.378 32.500 0.144 0.000 0.714 725 K HN 0.665 nan 8.250 nan 0.000 0.440 726 K N 0.557 120.951 120.400 -0.010 0.000 2.057 726 K HA -0.176 4.144 4.320 0.000 0.000 0.207 726 K C 1.470 178.050 176.600 -0.032 0.000 1.049 726 K CA 2.008 58.289 56.287 -0.011 0.000 0.931 726 K CB -0.005 32.502 32.500 0.013 0.000 0.714 726 K HN 0.125 nan 8.250 nan 0.000 0.440 727 D N 0.262 120.631 120.400 -0.052 0.000 2.104 727 D HA -0.167 4.473 4.640 0.000 0.000 0.194 727 D C 1.924 178.171 176.300 -0.089 0.000 0.994 727 D CA 1.234 55.197 54.000 -0.063 0.000 0.830 727 D CB -0.329 40.422 40.800 -0.081 0.000 0.959 727 D HN 0.033 nan 8.370 nan 0.000 0.452 728 V N 0.862 120.652 119.914 -0.207 0.000 2.343 728 V HA -0.216 3.905 4.120 0.000 0.000 0.247 728 V C 2.616 178.670 176.094 -0.068 0.000 1.051 728 V CA 1.150 63.304 62.300 -0.242 0.000 1.036 728 V CB -0.446 31.037 31.823 -0.566 0.000 0.654 728 V HN 0.195 nan 8.190 nan 0.000 0.451 729 L N -0.642 120.544 121.223 -0.060 0.000 2.056 729 L HA -0.179 4.161 4.340 0.000 0.000 0.207 729 L C 2.554 179.433 176.870 0.013 0.000 1.078 729 L CA 1.670 56.504 54.840 -0.010 0.000 0.749 729 L CB -0.555 41.500 42.059 -0.007 0.000 0.901 729 L HN 0.237 nan 8.230 nan 0.000 0.433 730 K N -1.098 119.310 120.400 0.013 0.000 2.209 730 K HA -0.233 4.088 4.320 0.000 0.000 0.204 730 K C 2.049 178.671 176.600 0.036 0.000 1.048 730 K CA 1.270 57.569 56.287 0.019 0.000 0.940 730 K CB -0.174 32.337 32.500 0.018 0.000 0.729 730 K HN 0.318 nan 8.250 nan 0.000 0.451 731 H N 0.789 119.835 119.070 -0.041 0.000 2.363 731 H HA 0.029 4.585 4.556 0.000 0.000 0.301 731 H C 1.706 177.030 175.328 -0.007 0.000 1.074 731 H CA 1.484 57.512 56.048 -0.033 0.000 1.354 731 H CB 0.014 29.741 29.762 -0.060 0.000 1.397 731 H HN 0.051 nan 8.280 nan 0.000 0.516 732 I N 0.344 120.873 120.570 -0.068 0.000 2.394 732 I HA -0.195 3.976 4.170 0.000 0.000 0.251 732 I C 2.591 178.698 176.117 -0.016 0.000 1.136 732 I CA 0.893 62.169 61.300 -0.041 0.000 1.425 732 I CB -0.437 37.609 38.000 0.077 0.000 1.079 732 I HN 0.450 nan 8.210 nan 0.000 0.425 733 A N -0.015 122.784 122.820 -0.034 0.000 1.930 733 A HA -0.253 4.068 4.320 0.000 0.000 0.217 733 A C 2.288 179.801 177.584 -0.118 0.000 1.175 733 A CA 1.452 53.455 52.037 -0.058 0.000 0.627 733 A CB -0.530 18.452 19.000 -0.029 0.000 0.815 733 A HN 0.456 nan 8.150 nan 0.000 0.443 734 Q N -1.329 118.398 119.800 -0.120 0.000 2.297 734 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 734 Q C 1.885 177.801 176.000 -0.140 0.000 0.962 734 Q CA 0.857 56.592 55.803 -0.113 0.000 0.879 734 Q CB -0.090 28.599 28.738 -0.082 0.000 0.947 734 Q HN 0.548 nan 8.270 nan 0.000 0.462 735 M N -0.576 118.901 119.600 -0.205 0.000 2.229 735 M HA -0.088 4.392 4.480 0.000 0.000 0.264 735 M C 2.083 178.268 176.300 -0.192 0.000 1.063 735 M CA 1.174 56.370 55.300 -0.173 0.000 1.114 735 M CB -0.783 31.730 32.600 -0.145 0.000 1.387 735 M HN 0.264 nan 8.290 nan 0.000 0.420 736 A N 0.312 122.881 122.820 -0.419 0.000 2.119 736 A HA -0.050 4.270 4.320 0.000 0.000 0.217 736 A C 1.151 178.670 177.584 -0.108 0.000 1.153 736 A CA 0.590 52.302 52.037 -0.542 0.000 0.692 736 A CB -0.682 17.825 19.000 -0.820 0.000 0.799 736 A HN 0.569 nan 8.150 nan 0.000 0.458 746 N N 1.222 119.837 118.700 -0.142 0.000 2.575 746 N HA -0.003 4.738 4.740 0.000 0.000 0.192 746 N C 1.006 176.406 175.510 -0.183 0.000 1.200 746 N CA 0.769 53.681 53.050 -0.230 0.000 0.897 746 N CB -0.334 38.139 38.487 -0.023 0.000 0.990 746 N HN 0.474 nan 8.380 nan 0.000 0.449 747 E N 0.194 120.311 120.200 -0.138 0.000 2.204 747 E HA -0.199 4.151 4.350 0.000 0.000 0.195 747 E C 1.027 177.561 176.600 -0.111 0.000 0.990 747 E CA 0.741 57.091 56.400 -0.084 0.000 0.821 747 E CB -0.153 29.531 29.700 -0.026 0.000 0.750 747 E HN 0.577 nan 8.360 nan 0.000 0.477 748 F N 0.999 120.726 119.950 -0.371 0.000 2.146 748 F HA -0.131 4.396 4.527 0.000 0.000 0.298 748 F C 1.861 177.496 175.800 -0.275 0.000 1.096 748 F CA 1.002 58.785 58.000 -0.362 0.000 1.275 748 F CB 0.068 38.737 39.000 -0.552 0.000 1.008 748 F HN -0.094 nan 8.300 nan 0.000 0.480 749 L N 0.112 121.089 121.223 -0.410 0.000 2.291 749 L HA -0.121 4.219 4.340 0.000 0.000 0.214 749 L C 2.084 178.791 176.870 -0.271 0.000 1.120 749 L CA 1.086 55.709 54.840 -0.361 0.000 0.799 749 L CB -0.721 41.239 42.059 -0.165 0.000 0.925 749 L HN 0.134 nan 8.230 nan 0.000 0.446 750 E N 0.573 120.648 120.200 -0.209 0.000 2.409 750 E HA -0.081 4.269 4.350 0.000 0.000 0.198 750 E C 0.613 177.124 176.600 -0.147 0.000 1.024 750 E CA 0.298 56.615 56.400 -0.138 0.000 0.861 750 E CB 0.125 29.771 29.700 -0.089 0.000 0.788 750 E HN 0.340 nan 8.360 nan 0.000 0.521 751 V N 0.000 119.783 119.914 -0.219 0.000 2.409 751 V HA 0.000 4.120 4.120 0.000 0.000 0.244 751 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 751 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 751 V HN 0.000 nan 8.190 nan 0.000 0.556