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_C 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 QXXXXXLFNE FLEVLFQ 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 0.000 175.345 175.328 0.028 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 0.017 0.000 1.292 579 K N 1.896 122.313 120.400 0.028 0.000 2.144 579 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 579 K C 0.111 176.734 176.600 0.038 0.000 1.005 579 K CA 0.254 56.563 56.287 0.037 0.000 0.932 579 K CB 1.751 34.271 32.500 0.032 0.000 1.021 579 K HN 0.569 nan 8.250 nan 0.000 0.462 580 T N 3.196 117.784 114.554 0.057 0.000 2.851 580 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 580 T C -0.053 174.653 174.700 0.011 0.000 0.977 580 T CA -0.622 61.508 62.100 0.051 0.000 1.126 580 T CB -0.074 68.867 68.868 0.121 0.000 0.916 580 T HN 0.491 nan 8.240 nan 0.000 0.529 581 L N 4.192 125.413 121.223 -0.004 0.000 2.365 581 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 581 L C 1.958 178.803 176.870 -0.042 0.000 1.033 581 L CA -1.161 53.670 54.840 -0.016 0.000 0.802 581 L CB 0.785 42.843 42.059 -0.002 0.000 1.267 581 L HN 0.778 nan 8.230 nan 0.000 0.457 582 A N 1.470 124.269 122.820 -0.035 0.000 2.024 582 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 582 A C 1.968 179.531 177.584 -0.035 0.000 1.164 582 A CA 1.963 53.974 52.037 -0.043 0.000 0.643 582 A CB -0.635 18.358 19.000 -0.011 0.000 0.806 582 A HN 0.860 nan 8.150 nan 0.000 0.451 583 M N -1.875 117.713 119.600 -0.020 0.000 2.557 583 M HA 0.003 4.483 4.480 -0.000 0.000 0.259 583 M C 0.389 176.676 176.300 -0.020 0.000 1.086 583 M CA 1.629 56.920 55.300 -0.016 0.000 1.096 583 M CB -0.431 32.162 32.600 -0.012 0.000 1.424 583 M HN 0.065 nan 8.290 nan 0.000 0.488 584 D N 0.976 121.360 120.400 -0.027 0.000 2.271 584 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 584 D C 2.214 178.498 176.300 -0.027 0.000 0.967 584 D CA 0.965 54.954 54.000 -0.018 0.000 0.867 584 D CB 0.246 41.042 40.800 -0.006 0.000 0.960 584 D HN 0.355 nan 8.370 nan 0.000 0.509 585 V N 1.701 121.577 119.914 -0.064 0.000 3.125 585 V HA 0.054 4.174 4.120 -0.000 0.000 0.249 585 V C 1.369 177.429 176.094 -0.057 0.000 1.113 585 V CA 0.161 62.412 62.300 -0.082 0.000 1.106 585 V CB -0.316 31.387 31.823 -0.199 0.000 0.768 585 V HN 0.200 nan 8.190 nan 0.000 0.468 586 M N 0.724 120.296 119.600 -0.046 0.000 2.245 586 M HA 0.291 4.771 4.480 -0.000 0.000 0.312 586 M C -0.262 176.027 176.300 -0.019 0.000 1.070 586 M CA 0.694 55.977 55.300 -0.029 0.000 1.162 586 M CB 0.105 32.695 32.600 -0.017 0.000 1.448 586 M HN -0.098 nan 8.290 nan 0.000 0.446 587 K N 1.840 122.230 120.400 -0.017 0.000 2.340 587 K HA 0.699 5.019 4.320 -0.000 0.000 0.244 587 K C -2.669 173.920 176.600 -0.018 0.000 0.973 587 K CA -1.551 54.729 56.287 -0.012 0.000 0.828 587 K CB 1.728 34.223 32.500 -0.009 0.000 1.226 587 K HN 0.402 nan 8.250 nan 0.000 0.437 588 P HA 0.241 nan 4.420 nan 0.000 0.274 588 P C -0.467 176.839 177.300 0.011 0.000 1.237 588 P CA -0.550 62.556 63.100 0.011 0.000 0.793 588 P CB 0.641 32.355 31.700 0.024 0.000 0.977 589 R N 1.122 121.632 120.500 0.017 0.000 2.783 589 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 589 R C 0.574 176.881 176.300 0.011 0.000 1.223 589 R CA -0.361 55.747 56.100 0.012 0.000 1.173 589 R CB -0.033 30.277 30.300 0.016 0.000 1.157 589 R HN 0.528 nan 8.270 nan 0.000 0.600 590 R N 2.428 122.933 120.500 0.008 0.000 2.538 590 R HA -0.077 4.263 4.340 -0.000 0.000 0.282 590 R C 0.623 176.929 176.300 0.010 0.000 1.009 590 R CA 0.764 56.868 56.100 0.006 0.000 1.063 590 R CB -0.373 29.930 30.300 0.004 0.000 0.945 590 R HN 0.879 nan 8.270 nan 0.000 0.414 591 N N -0.152 118.554 118.700 0.010 0.000 2.708 591 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 591 N C -1.259 174.263 175.510 0.019 0.000 1.097 591 N CA 0.667 53.725 53.050 0.013 0.000 0.710 591 N CB -0.919 37.574 38.487 0.011 0.000 1.032 591 N HN 0.553 nan 8.380 nan 0.000 0.551 592 D N 0.929 121.343 120.400 0.023 0.000 2.437 592 D HA 0.516 5.156 4.640 -0.000 0.000 0.259 592 D C -1.943 174.379 176.300 0.036 0.000 1.118 592 D CA -1.389 52.630 54.000 0.033 0.000 1.017 592 D CB 0.562 41.386 40.800 0.040 0.000 1.120 592 D HN 0.097 nan 8.370 nan 0.000 0.541 593 P HA 0.083 nan 4.420 nan 0.000 0.267 593 P C -0.144 177.187 177.300 0.052 0.000 1.200 593 P CA -0.035 63.097 63.100 0.052 0.000 0.772 593 P CB 0.422 32.163 31.700 0.069 0.000 0.855 594 L N 1.641 122.891 121.223 0.044 0.000 2.479 594 L HA 0.048 4.388 4.340 -0.000 0.000 0.270 594 L C 1.185 178.080 176.870 0.041 0.000 1.236 594 L CA -0.384 54.478 54.840 0.037 0.000 0.823 594 L CB -0.097 41.981 42.059 0.033 0.000 1.098 594 L HN 0.321 nan 8.230 nan 0.000 0.500 595 L N 1.004 122.242 121.223 0.025 0.000 2.559 595 L HA -0.032 4.308 4.340 -0.000 0.000 0.282 595 L C 0.077 176.971 176.870 0.040 0.000 1.232 595 L CA 0.230 55.076 54.840 0.011 0.000 0.885 595 L CB 0.512 42.578 42.059 0.012 0.000 1.131 595 L HN 0.641 nan 8.230 nan 0.000 0.498 596 T N 4.644 119.228 114.554 0.050 0.000 2.729 596 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 596 T C -0.106 174.687 174.700 0.155 0.000 0.928 596 T CA -0.456 61.725 62.100 0.136 0.000 1.045 596 T CB 0.779 69.825 68.868 0.297 0.000 0.902 596 T HN 0.459 nan 8.240 nan 0.000 0.500 597 V N 2.251 122.213 119.914 0.080 0.000 3.040 597 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 597 V C -0.865 175.217 176.094 -0.020 0.000 1.115 597 V CA -1.330 61.002 62.300 0.054 0.000 0.998 597 V CB 1.696 33.543 31.823 0.041 0.000 1.042 597 V HN 0.720 nan 8.190 nan 0.000 0.433 598 L N 2.168 123.363 121.223 -0.046 0.000 2.334 598 L HA 0.805 5.145 4.340 -0.000 0.000 0.270 598 L C 0.558 177.422 176.870 -0.010 0.000 1.018 598 L CA -0.381 54.429 54.840 -0.049 0.000 0.811 598 L CB 2.060 44.081 42.059 -0.063 0.000 1.271 598 L HN 1.020 nan 8.230 nan 0.000 0.443 599 T N -2.695 111.889 114.554 0.049 0.000 2.945 599 T HA 0.252 4.602 4.350 -0.000 0.000 0.286 599 T C 0.429 175.231 174.700 0.170 0.000 1.025 599 T CA -0.698 61.445 62.100 0.072 0.000 1.039 599 T CB 1.672 70.577 68.868 0.063 0.000 1.068 599 T HN 0.761 nan 8.240 nan 0.000 0.497 600 Q N 0.019 119.921 119.800 0.170 0.000 2.432 600 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 600 Q C 0.333 176.503 176.000 0.283 0.000 0.945 600 Q CA 0.832 56.814 55.803 0.297 0.000 0.924 600 Q CB 0.163 29.017 28.738 0.193 0.000 1.016 600 Q HN 0.655 nan 8.270 nan 0.000 0.503 601 D N -0.485 120.024 120.400 0.182 0.000 2.345 601 D HA 0.041 4.681 4.640 -0.000 0.000 0.290 601 D C 0.867 177.219 176.300 0.087 0.000 1.107 601 D CA 0.944 55.021 54.000 0.127 0.000 0.836 601 D CB 0.890 41.737 40.800 0.078 0.000 1.406 601 D HN 0.258 nan 8.370 nan 0.000 0.532 602 S N -1.271 114.479 115.700 0.083 0.000 2.649 602 S HA 0.301 4.771 4.470 -0.000 0.000 0.246 602 S C 0.714 175.340 174.600 0.043 0.000 1.057 602 S CA -0.414 57.817 58.200 0.051 0.000 1.051 602 S CB 0.413 63.637 63.200 0.040 0.000 1.018 602 S HN -0.083 nan 8.310 nan 0.000 0.569 603 M N 3.458 123.091 119.600 0.054 0.000 2.249 603 M HA 0.328 4.808 4.480 -0.000 0.000 0.351 603 M C 0.432 176.744 176.300 0.020 0.000 1.180 603 M CA -0.176 55.144 55.300 0.034 0.000 1.127 603 M CB 1.157 33.779 32.600 0.037 0.000 1.546 603 M HN 0.366 nan 8.290 nan 0.000 0.461 604 T N -1.052 113.506 114.554 0.007 0.000 2.847 604 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 604 T C 1.150 175.843 174.700 -0.011 0.000 0.984 604 T CA -1.004 61.096 62.100 0.001 0.000 0.988 604 T CB 1.152 70.021 68.868 0.001 0.000 1.040 604 T HN 0.413 nan 8.240 nan 0.000 0.528 605 V N 0.864 120.769 119.914 -0.015 0.000 2.407 605 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 605 V C 2.805 178.887 176.094 -0.020 0.000 1.055 605 V CA 2.281 64.567 62.300 -0.023 0.000 1.049 605 V CB -1.046 30.764 31.823 -0.022 0.000 0.662 605 V HN 1.065 nan 8.190 nan 0.000 0.455 606 E N -0.040 120.151 120.200 -0.014 0.000 2.072 606 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 606 E C 1.860 178.450 176.600 -0.018 0.000 0.985 606 E CA 1.439 57.832 56.400 -0.013 0.000 0.801 606 E CB -0.048 29.648 29.700 -0.008 0.000 0.750 606 E HN 0.591 nan 8.360 nan 0.000 0.452 607 D N 0.019 120.408 120.400 -0.019 0.000 2.104 607 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 607 D C 2.047 178.318 176.300 -0.048 0.000 0.994 607 D CA 1.257 55.242 54.000 -0.026 0.000 0.830 607 D CB -0.221 40.568 40.800 -0.019 0.000 0.959 607 D HN 0.120 nan 8.370 nan 0.000 0.452 608 V N 1.052 120.934 119.914 -0.052 0.000 2.515 608 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 608 V C 2.251 178.301 176.094 -0.073 0.000 1.058 608 V CA 1.429 63.678 62.300 -0.084 0.000 1.064 608 V CB -0.455 31.334 31.823 -0.058 0.000 0.675 608 V HN 0.184 nan 8.190 nan 0.000 0.461 609 E N -0.076 120.099 120.200 -0.040 0.000 2.106 609 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 609 E C 2.382 178.969 176.600 -0.020 0.000 0.984 609 E CA 1.671 58.058 56.400 -0.023 0.000 0.806 609 E CB -0.205 29.486 29.700 -0.015 0.000 0.750 609 E HN 0.642 nan 8.360 nan 0.000 0.458 610 T N 0.166 114.705 114.554 -0.026 0.000 2.942 610 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 610 T C 1.869 176.556 174.700 -0.022 0.000 1.062 610 T CA 0.529 62.618 62.100 -0.018 0.000 1.139 610 T CB -0.098 68.762 68.868 -0.014 0.000 0.883 610 T HN 0.059 nan 8.240 nan 0.000 0.468 611 I N 0.420 120.958 120.570 -0.053 0.000 2.252 611 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 611 I C 2.381 178.488 176.117 -0.017 0.000 1.102 611 I CA 1.262 62.519 61.300 -0.072 0.000 1.385 611 I CB -0.319 37.554 38.000 -0.213 0.000 1.064 611 I HN 0.292 nan 8.210 nan 0.000 0.414 612 I N 0.714 121.274 120.570 -0.018 0.000 2.226 612 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 612 I C 2.575 178.735 176.117 0.071 0.000 1.100 612 I CA 1.884 63.233 61.300 0.082 0.000 1.374 612 I CB -0.265 37.773 38.000 0.062 0.000 1.057 612 I HN 0.301 nan 8.210 nan 0.000 0.413 613 S N -0.638 115.080 115.700 0.031 0.000 2.562 613 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 613 S C 1.451 176.055 174.600 0.007 0.000 0.975 613 S CA 0.266 58.476 58.200 0.018 0.000 0.918 613 S CB -0.007 63.198 63.200 0.009 0.000 0.772 613 S HN 0.362 nan 8.310 nan 0.000 0.531 614 E N 1.748 121.954 120.200 0.009 0.000 2.481 614 E HA 0.156 4.506 4.350 -0.000 0.000 0.198 614 E C 0.511 177.093 176.600 -0.029 0.000 1.027 614 E CA 0.445 56.843 56.400 -0.005 0.000 0.900 614 E CB 0.926 30.628 29.700 0.003 0.000 0.993 614 E HN 0.789 nan 8.360 nan 0.000 0.482 615 T N -1.960 112.577 114.554 -0.028 0.000 2.907 615 T HA 0.424 4.774 4.350 -0.000 0.000 0.290 615 T C 0.708 175.310 174.700 -0.164 0.000 1.066 615 T CA -0.502 61.507 62.100 -0.152 0.000 1.012 615 T CB 1.968 70.803 68.868 -0.054 0.000 1.184 615 T HN -0.096 nan 8.240 nan 0.000 0.522 616 T N -2.005 112.339 114.554 -0.350 0.000 3.145 616 T HA 0.302 4.652 4.350 -0.000 0.000 0.281 616 T C -0.284 174.333 174.700 -0.137 0.000 1.003 616 T CA -0.588 61.401 62.100 -0.184 0.000 0.901 616 T CB -0.882 67.904 68.868 -0.137 0.000 1.112 616 T HN 0.634 nan 8.240 nan 0.000 0.535 617 Y N 1.597 121.882 120.300 -0.025 0.000 2.480 617 Y HA 0.270 4.820 4.550 -0.000 0.000 0.338 617 Y C 2.074 177.837 175.900 -0.228 0.000 1.220 617 Y CA -0.697 57.323 58.100 -0.132 0.000 1.430 617 Y CB 0.707 39.036 38.460 -0.219 0.000 1.311 617 Y HN 0.076 nan 8.280 nan 0.000 0.575 618 S N 1.024 116.730 115.700 0.011 0.000 2.368 618 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 618 S C 0.750 175.234 174.600 -0.193 0.000 1.029 618 S CA 1.048 59.227 58.200 -0.035 0.000 0.988 618 S CB -0.121 63.113 63.200 0.057 0.000 0.838 618 S HN 0.963 nan 8.310 nan 0.000 0.462 619 G N -0.580 108.000 108.800 -0.368 0.000 2.645 619 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 619 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 619 G C -1.891 172.279 174.900 -1.216 0.000 1.415 619 G CA -0.870 43.750 45.100 -0.799 0.000 0.785 619 G HN 0.154 nan 8.290 nan 0.000 0.483 620 F N -0.172 119.278 119.950 -0.833 0.000 2.556 620 F HA 0.540 5.067 4.527 0.000 0.000 0.314 620 F C -2.373 173.071 175.800 -0.593 0.000 1.106 620 F CA -2.121 55.589 58.000 -0.483 0.000 0.911 620 F CB 2.723 41.581 39.000 -0.236 0.000 1.190 620 F HN 0.116 nan 8.300 nan 0.000 0.448 621 P HA 0.182 nan 4.420 nan 0.000 0.271 621 P C -1.015 176.271 177.300 -0.023 0.000 1.218 621 P CA -0.333 62.851 63.100 0.140 0.000 0.780 621 P CB 1.283 33.100 31.700 0.196 0.000 0.901 622 V N 3.955 123.808 119.914 -0.101 0.000 2.495 622 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 622 V C -0.468 175.577 176.094 -0.081 0.000 1.031 622 V CA -0.828 61.369 62.300 -0.171 0.000 0.871 622 V CB 1.622 33.158 31.823 -0.478 0.000 0.988 622 V HN 0.413 nan 8.190 nan 0.000 0.432 623 V N 4.198 124.091 119.914 -0.036 0.000 3.096 623 V HA 0.641 4.761 4.120 -0.000 0.000 0.319 623 V C 1.029 177.132 176.094 0.014 0.000 1.103 623 V CA 0.033 62.331 62.300 -0.003 0.000 1.016 623 V CB 1.230 33.060 31.823 0.011 0.000 1.090 623 V HN 0.683 nan 8.190 nan 0.000 0.449 624 V N 1.296 121.223 119.914 0.021 0.000 2.295 624 V HA 0.010 4.130 4.120 -0.000 0.000 0.246 624 V C 1.186 177.302 176.094 0.036 0.000 1.049 624 V CA 2.253 64.573 62.300 0.033 0.000 1.024 624 V CB -0.475 31.363 31.823 0.026 0.000 0.648 624 V HN 1.279 nan 8.190 nan 0.000 0.447 625 S N -2.302 113.415 115.700 0.028 0.000 2.643 625 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 625 S C 0.125 174.740 174.600 0.024 0.000 1.166 625 S CA -0.799 57.417 58.200 0.028 0.000 0.815 625 S CB 1.701 64.915 63.200 0.025 0.000 1.139 625 S HN 0.081 nan 8.310 nan 0.000 0.472 626 R N 0.374 120.888 120.500 0.023 0.000 2.153 626 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 626 R C 2.081 178.393 176.300 0.021 0.000 1.072 626 R CA 1.275 57.388 56.100 0.022 0.000 0.990 626 R CB -0.250 30.062 30.300 0.021 0.000 0.889 626 R HN 0.866 nan 8.270 nan 0.000 0.452 627 E N 0.629 120.840 120.200 0.020 0.000 2.072 627 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 627 E C 1.718 178.330 176.600 0.020 0.000 0.985 627 E CA 1.620 58.032 56.400 0.019 0.000 0.801 627 E CB 0.170 29.880 29.700 0.016 0.000 0.750 627 E HN 0.277 nan 8.360 nan 0.000 0.452 628 S N -0.568 115.144 115.700 0.019 0.000 2.425 628 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 628 S C 0.930 175.542 174.600 0.020 0.000 1.024 628 S CA 0.382 58.593 58.200 0.018 0.000 0.951 628 S CB 0.286 63.495 63.200 0.015 0.000 0.796 628 S HN 0.236 nan 8.310 nan 0.000 0.498 629 Q N 0.200 120.013 119.800 0.022 0.000 2.468 629 Q HA -0.158 4.182 4.340 -0.000 0.000 0.256 629 Q C -0.600 175.412 176.000 0.020 0.000 0.984 629 Q CA 0.799 56.616 55.803 0.024 0.000 1.110 629 Q CB -1.767 26.989 28.738 0.030 0.000 1.527 629 Q HN 0.712 nan 8.270 nan 0.000 0.535 630 R N 0.276 120.785 120.500 0.015 0.000 2.340 630 R HA 0.378 4.718 4.340 -0.000 0.000 0.300 630 R C 0.584 176.889 176.300 0.008 0.000 1.069 630 R CA -0.446 55.660 56.100 0.009 0.000 0.984 630 R CB 0.688 30.992 30.300 0.007 0.000 1.003 630 R HN 0.140 nan 8.270 nan 0.000 0.459 631 L N 3.876 125.101 121.223 0.004 0.000 2.367 631 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 631 L C 0.739 177.604 176.870 -0.007 0.000 1.129 631 L CA 0.032 54.873 54.840 0.001 0.000 0.839 631 L CB 1.454 43.513 42.059 0.001 0.000 1.133 631 L HN 0.574 nan 8.230 nan 0.000 0.453 632 V N 3.121 123.026 119.914 -0.015 0.000 3.307 632 V HA 0.436 4.556 4.120 -0.000 0.000 0.244 632 V C 0.733 176.807 176.094 -0.033 0.000 1.196 632 V CA 0.615 62.903 62.300 -0.020 0.000 1.132 632 V CB 0.599 32.411 31.823 -0.019 0.000 0.875 632 V HN 0.969 nan 8.190 nan 0.000 0.468 633 G N -0.643 108.135 108.800 -0.037 0.000 2.317 633 G HA2 0.391 4.351 3.960 -0.000 0.000 0.293 633 G HA3 0.391 4.351 3.960 -0.000 0.000 0.293 633 G C -2.304 172.623 174.900 0.045 0.000 1.287 633 G CA -0.455 44.636 45.100 -0.014 0.000 0.850 633 G HN -0.071 nan 8.290 nan 0.000 0.515 634 F N 0.179 120.063 119.950 -0.110 0.000 2.547 634 F HA 0.743 5.270 4.527 0.000 0.000 0.316 634 F C -0.605 175.153 175.800 -0.070 0.000 1.121 634 F CA -0.935 57.015 58.000 -0.083 0.000 0.911 634 F CB 2.265 41.232 39.000 -0.055 0.000 1.179 634 F HN 0.527 nan 8.300 nan 0.000 0.443 635 V N 7.454 127.039 119.914 -0.548 0.000 2.656 635 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 635 V C -0.966 174.920 176.094 -0.347 0.000 1.051 635 V CA -0.746 61.377 62.300 -0.295 0.000 0.893 635 V CB 1.895 33.612 31.823 -0.177 0.000 0.999 635 V HN 0.746 nan 8.190 nan 0.000 0.426 636 L N 6.274 127.417 121.223 -0.133 0.000 2.417 636 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 636 L C 1.784 178.659 176.870 0.008 0.000 1.158 636 L CA -0.132 54.654 54.840 -0.089 0.000 0.819 636 L CB 0.805 42.869 42.059 0.008 0.000 1.112 636 L HN 0.814 nan 8.230 nan 0.000 0.458 637 R N 2.777 123.276 120.500 -0.002 0.000 2.066 637 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 637 R C 2.126 178.488 176.300 0.103 0.000 1.131 637 R CA 1.871 58.057 56.100 0.143 0.000 0.955 637 R CB -0.146 30.212 30.300 0.096 0.000 0.851 637 R HN 0.759 nan 8.270 nan 0.000 0.432 638 R N 0.147 120.681 120.500 0.057 0.000 2.127 638 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 638 R C 1.247 177.575 176.300 0.047 0.000 1.134 638 R CA 1.907 58.035 56.100 0.048 0.000 0.975 638 R CB -0.422 29.899 30.300 0.036 0.000 0.865 638 R HN 0.215 nan 8.270 nan 0.000 0.447 639 D N 0.975 121.405 120.400 0.051 0.000 2.123 639 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 639 D C 2.112 178.443 176.300 0.053 0.000 0.976 639 D CA 0.928 54.956 54.000 0.047 0.000 0.831 639 D CB -0.151 40.678 40.800 0.049 0.000 0.974 639 D HN 0.189 nan 8.370 nan 0.000 0.469 640 L N 0.631 121.901 121.223 0.078 0.000 1.989 640 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 640 L C 2.518 179.417 176.870 0.047 0.000 1.071 640 L CA 0.884 55.770 54.840 0.077 0.000 0.749 640 L CB -0.386 41.743 42.059 0.117 0.000 0.890 640 L HN 0.037 nan 8.230 nan 0.000 0.431 641 I N -0.102 120.501 120.570 0.055 0.000 2.087 641 I HA -0.405 3.765 4.170 -0.000 0.000 0.240 641 I C 2.457 178.587 176.117 0.021 0.000 1.054 641 I CA 1.919 63.241 61.300 0.037 0.000 1.311 641 I CB -0.344 37.681 38.000 0.041 0.000 1.024 641 I HN 0.204 nan 8.210 nan 0.000 0.402 642 I N -0.060 120.522 120.570 0.021 0.000 2.142 642 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 642 I C 2.675 178.793 176.117 0.002 0.000 1.078 642 I CA 1.442 62.749 61.300 0.011 0.000 1.343 642 I CB -0.353 37.655 38.000 0.013 0.000 1.046 642 I HN 0.152 nan 8.210 nan 0.000 0.405 643 S N 0.660 116.360 115.700 0.000 0.000 2.370 643 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 643 S C 1.968 176.551 174.600 -0.028 0.000 1.033 643 S CA 1.343 59.533 58.200 -0.018 0.000 1.011 643 S CB -0.303 62.883 63.200 -0.024 0.000 0.852 643 S HN 0.341 nan 8.310 nan 0.000 0.457 644 I N 1.003 121.559 120.570 -0.022 0.000 2.500 644 I HA -0.082 4.088 4.170 -0.000 0.000 0.252 644 I C 2.608 178.714 176.117 -0.018 0.000 1.142 644 I CA 0.934 62.217 61.300 -0.027 0.000 1.451 644 I CB -0.270 37.718 38.000 -0.021 0.000 1.093 644 I HN 0.341 nan 8.210 nan 0.000 0.430 645 E N 1.593 121.787 120.200 -0.010 0.000 2.107 645 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 645 E C 1.706 178.301 176.600 -0.009 0.000 0.982 645 E CA 1.155 57.552 56.400 -0.006 0.000 0.809 645 E CB -0.003 29.697 29.700 -0.000 0.000 0.756 645 E HN 0.572 nan 8.360 nan 0.000 0.459 646 N N -0.166 118.527 118.700 -0.011 0.000 2.309 646 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 646 N C 1.645 177.145 175.510 -0.017 0.000 1.018 646 N CA 0.608 53.651 53.050 -0.013 0.000 0.876 646 N CB 0.033 38.512 38.487 -0.013 0.000 0.972 646 N HN 0.118 nan 8.380 nan 0.000 0.434 647 A N 1.316 124.122 122.820 -0.023 0.000 2.030 647 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 647 A C 1.974 179.546 177.584 -0.020 0.000 1.164 647 A CA 0.356 52.377 52.037 -0.027 0.000 0.697 647 A CB 0.031 19.006 19.000 -0.042 0.000 0.827 647 A HN 0.151 nan 8.150 nan 0.000 0.457 648 R N -0.294 120.196 120.500 -0.016 0.000 2.235 648 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 648 R C 1.496 177.791 176.300 -0.008 0.000 1.059 648 R CA 1.092 57.185 56.100 -0.011 0.000 0.997 648 R CB -0.115 30.179 30.300 -0.010 0.000 0.884 648 R HN 0.363 nan 8.270 nan 0.000 0.462 649 K N 0.249 120.644 120.400 -0.008 0.000 2.365 649 K HA 0.027 4.347 4.320 -0.000 0.000 0.197 649 K C 1.755 178.351 176.600 -0.006 0.000 1.042 649 K CA 0.395 56.678 56.287 -0.006 0.000 0.987 649 K CB 0.330 32.827 32.500 -0.006 0.000 0.779 649 K HN -0.117 nan 8.250 nan 0.000 0.484 650 K N 0.426 120.821 120.400 -0.007 0.000 2.057 650 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 650 K C 0.428 177.026 176.600 -0.004 0.000 1.050 650 K CA 0.729 57.012 56.287 -0.007 0.000 0.935 650 K CB -0.009 32.485 32.500 -0.009 0.000 0.715 650 K HN -0.015 nan 8.250 nan 0.000 0.439 651 Q N 1.901 121.700 119.800 -0.003 0.000 2.417 651 Q HA -0.171 4.169 4.340 -0.000 0.000 0.350 651 Q C -1.490 174.510 176.000 0.000 0.000 1.364 651 Q CA 0.675 56.478 55.803 -0.000 0.000 1.024 651 Q CB -1.831 26.908 28.738 0.001 0.000 1.235 651 Q HN 0.403 nan 8.270 nan 0.000 0.388 652 D N -2.204 118.195 120.400 -0.001 0.000 2.345 652 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 652 D C 1.110 177.410 176.300 0.001 0.000 1.108 652 D CA 0.194 54.195 54.000 0.001 0.000 0.894 652 D CB 0.698 41.498 40.800 -0.000 0.000 1.203 652 D HN 0.246 nan 8.370 nan 0.000 0.430 653 G N 1.275 110.079 108.800 0.005 0.000 3.471 653 G HA2 0.250 4.210 3.960 -0.000 0.000 0.254 653 G HA3 0.250 4.210 3.960 -0.000 0.000 0.254 653 G C -0.018 174.885 174.900 0.005 0.000 1.199 653 G CA -0.597 44.507 45.100 0.007 0.000 1.683 653 G HN 0.403 nan 8.290 nan 0.000 0.625 654 V N 1.269 121.183 119.914 -0.000 0.000 2.479 654 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 654 V C 0.735 176.827 176.094 -0.003 0.000 1.031 654 V CA -0.285 62.013 62.300 -0.003 0.000 1.038 654 V CB 0.643 32.459 31.823 -0.013 0.000 0.981 654 V HN 0.357 nan 8.190 nan 0.000 0.478 655 V N 2.458 122.372 119.914 -0.001 0.000 3.181 655 V HA 0.557 4.677 4.120 -0.000 0.000 0.314 655 V C 1.033 177.125 176.094 -0.003 0.000 1.173 655 V CA -0.308 61.992 62.300 -0.000 0.000 1.052 655 V CB 1.401 33.226 31.823 0.004 0.000 1.123 655 V HN 0.571 nan 8.190 nan 0.000 0.454 656 S N 0.931 116.630 115.700 -0.002 0.000 2.374 656 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 656 S C 1.665 176.264 174.600 -0.002 0.000 1.037 656 S CA 2.425 60.623 58.200 -0.003 0.000 1.024 656 S CB -0.542 62.657 63.200 -0.002 0.000 0.861 656 S HN 1.177 nan 8.310 nan 0.000 0.456 657 T N -0.694 113.862 114.554 0.002 0.000 3.169 657 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 657 T C 0.524 175.228 174.700 0.008 0.000 1.111 657 T CA -0.167 61.936 62.100 0.005 0.000 1.010 657 T CB -0.061 68.812 68.868 0.008 0.000 0.984 657 T HN 0.024 nan 8.240 nan 0.000 0.537 658 S N 2.188 117.891 115.700 0.006 0.000 2.549 658 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 658 S C 0.355 174.961 174.600 0.011 0.000 1.321 658 S CA -0.630 57.576 58.200 0.009 0.000 1.054 658 S CB 0.143 63.346 63.200 0.005 0.000 0.899 658 S HN 0.317 nan 8.310 nan 0.000 0.497 659 I N 3.910 124.496 120.570 0.026 0.000 2.416 659 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 659 I C 0.385 176.536 176.117 0.057 0.000 1.051 659 I CA -0.114 61.209 61.300 0.039 0.000 1.375 659 I CB 0.252 38.279 38.000 0.044 0.000 1.407 659 I HN 0.532 nan 8.210 nan 0.000 0.516 660 I N 8.014 128.588 120.570 0.006 0.000 2.428 660 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 660 I C -0.515 175.564 176.117 -0.063 0.000 1.019 660 I CA -0.471 60.767 61.300 -0.102 0.000 1.351 660 I CB 0.872 38.765 38.000 -0.178 0.000 1.412 660 I HN 0.498 nan 8.210 nan 0.000 0.513 661 Y N 3.656 123.757 120.300 -0.333 0.000 2.534 661 Y HA 0.520 5.070 4.550 -0.000 0.000 0.345 661 Y C -1.000 174.646 175.900 -0.423 0.000 1.031 661 Y CA -1.244 56.706 58.100 -0.251 0.000 1.022 661 Y CB 0.892 39.294 38.460 -0.096 0.000 1.292 661 Y HN 0.377 nan 8.280 nan 0.000 0.459 662 F N 0.732 120.738 119.950 0.094 0.000 2.682 662 F HA 0.191 4.718 4.527 -0.000 0.000 0.308 662 F C 1.062 176.909 175.800 0.079 0.000 1.093 662 F CA -0.057 57.949 58.000 0.010 0.000 1.244 662 F CB 0.589 39.591 39.000 0.004 0.000 1.052 662 F HN 0.671 nan 8.300 nan 0.000 0.573 663 T N -2.849 111.910 114.554 0.341 0.000 2.788 663 T HA 0.162 4.512 4.350 -0.000 0.000 0.280 663 T C 1.224 176.050 174.700 0.210 0.000 0.984 663 T CA -0.459 61.791 62.100 0.250 0.000 0.972 663 T CB 1.120 70.111 68.868 0.206 0.000 1.039 663 T HN 0.181 nan 8.240 nan 0.000 0.530 664 E N -0.112 120.145 120.200 0.095 0.000 2.072 664 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 664 E C 0.019 176.471 176.600 -0.247 0.000 0.985 664 E CA 1.042 57.389 56.400 -0.088 0.000 0.801 664 E CB 0.019 29.632 29.700 -0.145 0.000 0.750 664 E HN 0.652 nan 8.360 nan 0.000 0.452 665 H N -1.447 117.679 119.070 0.093 0.000 2.679 665 H HA 0.247 4.803 4.556 -0.000 0.000 0.367 665 H C -0.695 174.467 175.328 -0.277 0.000 1.162 665 H CA -0.655 55.389 56.048 -0.008 0.000 1.181 665 H CB 1.876 31.616 29.762 -0.037 0.000 1.693 665 H HN -0.141 nan 8.280 nan 0.000 0.538 666 S N 2.577 118.058 115.700 -0.364 0.000 2.562 666 S HA 0.124 4.594 4.470 -0.000 0.000 0.281 666 S C -2.125 172.204 174.600 -0.451 0.000 1.333 666 S CA -1.129 56.535 58.200 -0.894 0.000 1.052 666 S CB 0.095 62.982 63.200 -0.522 0.000 0.884 666 S HN 0.468 nan 8.310 nan 0.000 0.506 667 P HA 0.294 nan 4.420 nan 0.000 0.275 667 P C -2.687 174.526 177.300 -0.145 0.000 1.228 667 P CA -1.605 61.372 63.100 -0.206 0.000 0.786 667 P CB -0.508 31.101 31.700 -0.152 0.000 0.927 668 P HA 0.129 nan 4.420 nan 0.000 0.263 668 P C -0.768 176.492 177.300 -0.066 0.000 1.195 668 P CA 0.359 63.412 63.100 -0.077 0.000 0.762 668 P CB 0.257 31.922 31.700 -0.059 0.000 0.799 669 L N 5.696 126.880 121.223 -0.066 0.000 2.350 669 L HA 0.571 4.911 4.340 -0.000 0.000 0.260 669 L C -2.070 174.771 176.870 -0.048 0.000 1.015 669 L CA -2.310 52.499 54.840 -0.051 0.000 0.821 669 L CB 0.672 42.701 42.059 -0.050 0.000 1.370 669 L HN 0.264 nan 8.230 nan 0.000 0.416 670 P HA 0.245 nan 4.420 nan 0.000 0.269 670 P C -2.535 174.742 177.300 -0.038 0.000 1.217 670 P CA -0.719 62.368 63.100 -0.021 0.000 0.783 670 P CB -0.384 31.318 31.700 0.003 0.000 0.898 671 P HA 0.031 nan 4.420 nan 0.000 0.269 671 P C -0.681 176.599 177.300 -0.033 0.000 1.215 671 P CA 0.051 63.057 63.100 -0.157 0.000 0.780 671 P CB -0.033 31.594 31.700 -0.120 0.000 0.898 672 Y N -1.751 118.545 120.300 -0.007 0.000 3.491 672 Y HA -0.247 4.303 4.550 -0.000 0.000 0.215 672 Y C 0.954 176.851 175.900 -0.005 0.000 1.219 672 Y CA 0.886 58.983 58.100 -0.005 0.000 1.485 672 Y CB -3.009 35.448 38.460 -0.005 0.000 1.450 672 Y HN 0.343 nan 8.280 nan 0.000 0.603 673 T N -1.332 113.259 114.554 0.061 0.000 2.902 673 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 673 T C -1.725 172.994 174.700 0.032 0.000 0.992 673 T CA -1.775 60.352 62.100 0.044 0.000 1.015 673 T CB 1.999 70.877 68.868 0.018 0.000 1.044 673 T HN 0.037 nan 8.240 nan 0.000 0.520 674 P HA 0.272 nan 4.420 nan 0.000 0.269 674 P C -2.529 174.781 177.300 0.018 0.000 1.215 674 P CA -1.184 61.931 63.100 0.024 0.000 0.780 674 P CB -0.801 30.911 31.700 0.020 0.000 0.898 675 P HA 0.002 nan 4.420 nan 0.000 0.266 675 P C 0.221 177.542 177.300 0.034 0.000 1.193 675 P CA 0.282 63.395 63.100 0.022 0.000 0.770 675 P CB 0.012 31.724 31.700 0.020 0.000 0.836 676 T N 0.035 114.627 114.554 0.063 0.000 2.847 676 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 676 T C -0.004 174.766 174.700 0.116 0.000 0.984 676 T CA -0.917 61.256 62.100 0.122 0.000 0.988 676 T CB 0.868 69.858 68.868 0.203 0.000 1.040 676 T HN 0.339 nan 8.240 nan 0.000 0.528 677 L N 0.877 122.136 121.223 0.060 0.000 2.356 677 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 677 L C -0.318 176.278 176.870 -0.455 0.000 0.996 677 L CA -0.893 53.873 54.840 -0.123 0.000 0.822 677 L CB 1.748 43.728 42.059 -0.132 0.000 1.256 677 L HN 0.816 nan 8.230 nan 0.000 0.413 678 K N 5.690 125.732 120.400 -0.596 0.000 2.263 678 K HA 0.397 4.717 4.320 -0.000 0.000 0.272 678 K C -0.332 175.897 176.600 -0.617 0.000 1.033 678 K CA -0.479 55.188 56.287 -1.033 0.000 0.884 678 K CB 0.860 32.897 32.500 -0.771 0.000 1.107 678 K HN 0.717 nan 8.250 nan 0.000 0.460 679 L N 5.004 125.797 121.223 -0.717 0.000 3.110 679 L HA 0.242 4.582 4.340 -0.000 0.000 0.266 679 L C 1.647 178.391 176.870 -0.210 0.000 1.257 679 L CA -0.214 54.346 54.840 -0.466 0.000 1.038 679 L CB 0.068 41.788 42.059 -0.565 0.000 1.395 679 L HN 0.682 nan 8.230 nan 0.000 0.566 680 R N 1.517 121.913 120.500 -0.174 0.000 2.115 680 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 680 R C 1.854 178.184 176.300 0.051 0.000 1.111 680 R CA 1.701 57.826 56.100 0.042 0.000 0.976 680 R CB 0.150 30.449 30.300 -0.001 0.000 0.870 680 R HN 0.510 nan 8.270 nan 0.000 0.445 681 N N 1.077 119.772 118.700 -0.008 0.000 2.571 681 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 681 N C 1.264 176.790 175.510 0.025 0.000 1.154 681 N CA 0.914 53.965 53.050 0.003 0.000 0.907 681 N CB -0.344 38.131 38.487 -0.020 0.000 0.977 681 N HN 0.610 nan 8.380 nan 0.000 0.449 682 I N -3.766 116.837 120.570 0.056 0.000 3.936 682 I HA 0.408 4.578 4.170 -0.000 0.000 0.330 682 I C -0.463 175.711 176.117 0.094 0.000 1.509 682 I CA -0.782 60.560 61.300 0.070 0.000 1.126 682 I CB 0.192 38.233 38.000 0.067 0.000 1.115 682 I HN -0.112 nan 8.210 nan 0.000 0.424 683 L N 1.808 123.094 121.223 0.104 0.000 2.295 683 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 683 L C -0.589 176.303 176.870 0.036 0.000 1.035 683 L CA -0.057 54.821 54.840 0.063 0.000 0.806 683 L CB 1.266 43.384 42.059 0.099 0.000 1.214 683 L HN 0.097 nan 8.230 nan 0.000 0.426 684 D N 4.415 124.835 120.400 0.033 0.000 2.374 684 D HA 0.137 4.777 4.640 -0.000 0.000 0.240 684 D C 0.434 176.734 176.300 0.001 0.000 1.229 684 D CA 0.185 54.204 54.000 0.032 0.000 0.895 684 D CB 0.449 41.294 40.800 0.076 0.000 1.046 684 D HN 0.621 nan 8.370 nan 0.000 0.498 685 L N 2.330 123.542 121.223 -0.018 0.000 2.645 685 L HA 0.162 4.502 4.340 -0.000 0.000 0.234 685 L C 0.312 177.136 176.870 -0.077 0.000 1.165 685 L CA 0.090 54.910 54.840 -0.034 0.000 0.944 685 L CB -0.050 41.999 42.059 -0.018 0.000 1.149 685 L HN 0.232 nan 8.230 nan 0.000 0.446 686 S N -0.264 115.365 115.700 -0.119 0.000 2.407 686 S HA 0.288 4.758 4.470 -0.000 0.000 0.166 686 S C -2.456 171.925 174.600 -0.365 0.000 1.445 686 S CA -0.818 57.241 58.200 -0.236 0.000 1.260 686 S CB 0.456 63.501 63.200 -0.257 0.000 1.401 686 S HN -0.006 nan 8.310 nan 0.000 0.379 687 P HA 0.443 nan 4.420 nan 0.000 0.276 687 P C -0.793 176.279 177.300 -0.380 0.000 1.244 687 P CA -0.497 62.444 63.100 -0.264 0.000 0.801 687 P CB 0.440 32.074 31.700 -0.110 0.000 1.006 688 F N 0.016 119.879 119.950 -0.144 0.000 2.396 688 F HA 0.431 4.958 4.527 0.000 0.000 0.343 688 F C 1.493 177.214 175.800 -0.132 0.000 1.104 688 F CA 0.251 58.166 58.000 -0.142 0.000 1.161 688 F CB 1.135 40.020 39.000 -0.192 0.000 1.146 688 F HN 0.167 nan 8.300 nan 0.000 0.522 689 T N 2.822 117.414 114.554 0.064 0.000 2.900 689 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 689 T C -1.614 173.107 174.700 0.034 0.000 1.044 689 T CA -0.615 61.499 62.100 0.023 0.000 0.995 689 T CB 1.465 70.329 68.868 -0.006 0.000 1.072 689 T HN 0.467 nan 8.240 nan 0.000 0.473 690 V N 3.739 123.670 119.914 0.029 0.000 2.888 690 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 690 V C 0.363 176.475 176.094 0.029 0.000 1.114 690 V CA -0.442 61.877 62.300 0.031 0.000 0.940 690 V CB 2.595 34.440 31.823 0.038 0.000 1.021 690 V HN 1.242 nan 8.190 nan 0.000 0.426 691 T N 0.600 115.171 114.554 0.028 0.000 2.868 691 T HA 0.168 4.518 4.350 -0.000 0.000 0.292 691 T C 0.933 175.659 174.700 0.044 0.000 1.028 691 T CA 0.294 62.415 62.100 0.036 0.000 1.059 691 T CB 0.897 69.784 68.868 0.031 0.000 0.991 691 T HN 0.843 nan 8.240 nan 0.000 0.531 692 D N 0.863 121.301 120.400 0.063 0.000 2.350 692 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 692 D C 1.490 177.812 176.300 0.038 0.000 0.968 692 D CA 0.649 54.679 54.000 0.049 0.000 0.894 692 D CB -0.364 40.470 40.800 0.056 0.000 0.909 692 D HN 0.564 nan 8.370 nan 0.000 0.520 693 L N 0.112 121.363 121.223 0.047 0.000 2.607 693 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 693 L C 0.326 177.210 176.870 0.024 0.000 1.123 693 L CA 0.047 54.908 54.840 0.035 0.000 0.890 693 L CB 0.077 42.163 42.059 0.045 0.000 1.103 693 L HN -0.162 nan 8.230 nan 0.000 0.468 694 T N 1.966 116.533 114.554 0.022 0.000 2.799 694 T HA 0.154 4.504 4.350 -0.000 0.000 0.296 694 T C -2.286 172.419 174.700 0.009 0.000 0.947 694 T CA -1.046 61.065 62.100 0.018 0.000 1.141 694 T CB 0.606 69.487 68.868 0.022 0.000 0.891 694 T HN -0.114 nan 8.240 nan 0.000 0.533 695 P HA 0.079 nan 4.420 nan 0.000 0.265 695 P C 1.073 178.370 177.300 -0.005 0.000 1.187 695 P CA -0.222 62.882 63.100 0.006 0.000 0.766 695 P CB 0.432 32.141 31.700 0.015 0.000 0.820 696 M N 1.851 121.436 119.600 -0.025 0.000 2.296 696 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 696 M C 1.811 178.107 176.300 -0.007 0.000 1.064 696 M CA 1.592 56.851 55.300 -0.069 0.000 1.109 696 M CB -1.178 31.297 32.600 -0.208 0.000 1.396 696 M HN 0.530 nan 8.290 nan 0.000 0.430 697 E N 0.643 120.862 120.200 0.031 0.000 2.160 697 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 697 E C 1.872 178.495 176.600 0.038 0.000 0.991 697 E CA 1.228 57.655 56.400 0.045 0.000 0.810 697 E CB -0.027 29.698 29.700 0.042 0.000 0.742 697 E HN 0.517 nan 8.360 nan 0.000 0.466 698 I N 0.125 120.713 120.570 0.030 0.000 2.480 698 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 698 I C 2.216 178.361 176.117 0.046 0.000 1.124 698 I CA 0.316 61.636 61.300 0.032 0.000 1.444 698 I CB 0.074 38.090 38.000 0.025 0.000 1.098 698 I HN 0.069 nan 8.210 nan 0.000 0.428 699 V N 0.598 120.542 119.914 0.050 0.000 2.295 699 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 699 V C 2.476 178.670 176.094 0.166 0.000 1.049 699 V CA 1.497 63.863 62.300 0.109 0.000 1.024 699 V CB -0.556 31.314 31.823 0.077 0.000 0.648 699 V HN 0.225 nan 8.190 nan 0.000 0.447 700 V N 0.484 120.438 119.914 0.066 0.000 2.392 700 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 700 V C 2.313 178.465 176.094 0.096 0.000 1.059 700 V CA 2.415 64.748 62.300 0.054 0.000 1.051 700 V CB -0.724 31.120 31.823 0.036 0.000 0.658 700 V HN 0.602 nan 8.190 nan 0.000 0.455 701 D N 0.016 120.460 120.400 0.072 0.000 2.097 701 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 701 D C 1.997 178.319 176.300 0.035 0.000 0.984 701 D CA 1.333 55.361 54.000 0.047 0.000 0.826 701 D CB -0.145 40.675 40.800 0.033 0.000 0.973 701 D HN 0.414 nan 8.370 nan 0.000 0.460 702 I N -0.468 120.124 120.570 0.037 0.000 2.226 702 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 702 I C 1.934 177.995 176.117 -0.094 0.000 1.100 702 I CA 0.676 61.946 61.300 -0.049 0.000 1.374 702 I CB -0.289 37.665 38.000 -0.075 0.000 1.057 702 I HN 0.009 nan 8.210 nan 0.000 0.413 703 F N 0.972 120.852 119.950 -0.117 0.000 2.126 703 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 703 F C 2.753 178.490 175.800 -0.105 0.000 1.096 703 F CA 1.511 59.439 58.000 -0.121 0.000 1.255 703 F CB -0.354 38.596 39.000 -0.083 0.000 0.997 703 F HN -0.103 nan 8.300 nan 0.000 0.479 704 R N 0.324 120.891 120.500 0.112 0.000 2.070 704 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 704 R C 2.174 178.462 176.300 -0.021 0.000 1.138 704 R CA 1.735 57.858 56.100 0.038 0.000 0.936 704 R CB -0.433 29.883 30.300 0.026 0.000 0.839 704 R HN 0.250 nan 8.270 nan 0.000 0.429 705 K N 0.337 120.710 120.400 -0.044 0.000 2.097 705 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 705 K C 2.001 178.536 176.600 -0.108 0.000 1.050 705 K CA 0.972 57.219 56.287 -0.066 0.000 0.938 705 K CB 0.038 32.502 32.500 -0.060 0.000 0.718 705 K HN 0.158 nan 8.250 nan 0.000 0.442 706 L N -0.342 120.771 121.223 -0.182 0.000 2.529 706 L HA 0.156 4.496 4.340 -0.000 0.000 0.223 706 L C 0.866 177.585 176.870 -0.252 0.000 1.113 706 L CA 0.200 54.877 54.840 -0.273 0.000 0.861 706 L CB -0.143 41.606 42.059 -0.517 0.000 1.012 706 L HN 0.392 nan 8.230 nan 0.000 0.461 707 G N 1.720 110.412 108.800 -0.179 0.000 2.273 707 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 707 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 707 G C 0.199 175.004 174.900 -0.158 0.000 1.047 707 G CA -0.075 44.957 45.100 -0.113 0.000 0.869 707 G HN 0.254 nan 8.290 nan 0.000 0.502 708 L N -0.964 120.071 121.223 -0.313 0.000 2.461 708 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 708 L C 2.043 178.818 176.870 -0.159 0.000 1.197 708 L CA -0.715 53.880 54.840 -0.408 0.000 0.836 708 L CB 0.253 41.769 42.059 -0.906 0.000 1.105 708 L HN 0.095 nan 8.230 nan 0.000 0.477 709 R N 0.968 121.411 120.500 -0.095 0.000 2.075 709 R HA 0.050 4.390 4.340 -0.000 0.000 0.220 709 R C 0.400 176.742 176.300 0.070 0.000 1.118 709 R CA 0.797 56.908 56.100 0.019 0.000 0.986 709 R CB 0.105 30.413 30.300 0.013 0.000 0.884 709 R HN 0.753 nan 8.270 nan 0.000 0.439 710 Q N -0.822 118.937 119.800 -0.068 0.000 2.687 710 Q HA 0.412 4.752 4.340 -0.000 0.000 0.305 710 Q C -1.056 174.838 176.000 -0.178 0.000 1.006 710 Q CA -0.811 54.967 55.803 -0.041 0.000 0.763 710 Q CB 1.952 30.558 28.738 -0.220 0.000 1.506 710 Q HN 0.067 nan 8.270 nan 0.000 0.459 711 C N 0.841 120.110 119.300 -0.051 0.000 2.811 711 C HA 0.648 5.108 4.460 -0.000 0.000 0.352 711 C C -1.221 173.744 174.990 -0.043 0.000 1.098 711 C CA -0.475 58.498 59.018 -0.076 0.000 1.295 711 C CB 0.622 28.362 27.740 0.000 0.000 1.758 711 C HN 0.782 nan 8.230 nan 0.000 0.488 712 L N 5.232 126.416 121.223 -0.066 0.000 2.343 712 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 712 L C -0.261 176.610 176.870 0.002 0.000 1.056 712 L CA -0.531 54.286 54.840 -0.037 0.000 0.804 712 L CB 1.572 43.605 42.059 -0.043 0.000 1.203 712 L HN 0.425 nan 8.230 nan 0.000 0.440 713 V N 0.586 120.507 119.914 0.012 0.000 2.495 713 V HA 0.599 4.719 4.120 -0.000 0.000 0.298 713 V C 0.087 176.201 176.094 0.033 0.000 1.031 713 V CA -0.539 61.775 62.300 0.024 0.000 0.871 713 V CB 1.763 33.600 31.823 0.024 0.000 0.988 713 V HN 0.913 nan 8.190 nan 0.000 0.432 714 T N 0.336 114.914 114.554 0.040 0.000 2.924 714 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 714 T C -0.891 173.866 174.700 0.095 0.000 1.045 714 T CA -0.689 61.442 62.100 0.052 0.000 1.015 714 T CB 1.839 70.720 68.868 0.022 0.000 1.103 714 T HN 0.796 nan 8.240 nan 0.000 0.496 715 H N 1.421 120.494 119.070 0.004 0.000 2.792 715 H HA 0.439 4.995 4.556 -0.000 0.000 0.298 715 H C -0.086 175.245 175.328 0.004 0.000 1.042 715 H CA -0.227 55.823 56.048 0.004 0.000 1.300 715 H CB -0.300 29.465 29.762 0.005 0.000 1.431 715 H HN 0.717 nan 8.280 nan 0.000 0.496 716 N N 4.124 122.580 118.700 -0.408 0.000 2.738 716 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 716 N C 0.933 176.346 175.510 -0.161 0.000 1.047 716 N CA 1.597 54.440 53.050 -0.346 0.000 0.707 716 N CB -1.371 36.797 38.487 -0.532 0.000 0.937 716 N HN 1.187 nan 8.380 nan 0.000 0.545 717 G N -1.049 107.698 108.800 -0.090 0.000 2.157 717 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 717 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 717 G C -0.006 174.882 174.900 -0.020 0.000 0.979 717 G CA 0.397 45.470 45.100 -0.045 0.000 0.650 717 G HN 0.523 nan 8.290 nan 0.000 0.529 718 R N -0.223 120.273 120.500 -0.007 0.000 2.360 718 R HA 0.490 4.830 4.340 -0.000 0.000 0.318 718 R C -0.014 176.311 176.300 0.042 0.000 0.950 718 R CA -1.007 55.107 56.100 0.024 0.000 0.837 718 R CB 1.753 32.077 30.300 0.041 0.000 1.165 718 R HN 0.225 nan 8.270 nan 0.000 0.458 719 L N 3.803 125.045 121.223 0.033 0.000 2.578 719 L HA -0.072 4.268 4.340 -0.000 0.000 0.279 719 L C 0.200 177.096 176.870 0.042 0.000 1.227 719 L CA 1.056 55.917 54.840 0.036 0.000 0.900 719 L CB 0.250 42.329 42.059 0.033 0.000 1.144 719 L HN 0.779 nan 8.230 nan 0.000 0.496 720 L N 3.343 124.591 121.223 0.041 0.000 2.713 720 L HA 0.502 4.842 4.340 -0.000 0.000 0.223 720 L C 0.779 177.662 176.870 0.023 0.000 1.040 720 L CA 0.549 55.411 54.840 0.038 0.000 0.894 720 L CB 0.679 42.768 42.059 0.050 0.000 1.361 720 L HN 0.800 nan 8.230 nan 0.000 0.490 721 G N -0.396 108.415 108.800 0.019 0.000 2.706 721 G HA2 0.483 4.443 3.960 -0.000 0.000 0.307 721 G HA3 0.483 4.443 3.960 -0.000 0.000 0.307 721 G C -2.054 172.846 174.900 -0.000 0.000 1.307 721 G CA -0.300 44.803 45.100 0.005 0.000 0.790 721 G HN -0.055 nan 8.290 nan 0.000 0.503 722 I N -0.844 119.718 120.570 -0.012 0.000 2.918 722 I HA 0.673 4.843 4.170 -0.000 0.000 0.301 722 I C -1.634 174.476 176.117 -0.011 0.000 1.312 722 I CA -1.260 60.029 61.300 -0.019 0.000 1.007 722 I CB 2.308 40.286 38.000 -0.037 0.000 1.281 722 I HN 0.417 nan 8.210 nan 0.000 0.440 723 I N 5.369 125.950 120.570 0.017 0.000 2.512 723 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 723 I C -0.101 176.071 176.117 0.091 0.000 1.069 723 I CA -0.428 60.887 61.300 0.025 0.000 1.056 723 I CB 2.251 40.270 38.000 0.032 0.000 1.229 723 I HN 0.600 nan 8.210 nan 0.000 0.429 724 T N 1.169 115.735 114.554 0.019 0.000 2.884 724 T HA 0.336 4.686 4.350 -0.000 0.000 0.277 724 T C 0.944 175.631 174.700 -0.021 0.000 0.976 724 T CA -0.579 61.558 62.100 0.062 0.000 0.956 724 T CB 2.223 71.113 68.868 0.035 0.000 1.113 724 T HN 0.641 nan 8.240 nan 0.000 0.554 725 K N 0.235 120.676 120.400 0.069 0.000 2.025 725 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 725 K C 2.327 178.871 176.600 -0.094 0.000 1.049 725 K CA 1.259 57.531 56.287 -0.024 0.000 0.933 725 K CB -0.239 32.321 32.500 0.100 0.000 0.714 725 K HN 0.659 nan 8.250 nan 0.000 0.438 726 K N 0.491 120.872 120.400 -0.032 0.000 2.103 726 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 726 K C 1.429 177.998 176.600 -0.052 0.000 1.048 726 K CA 1.961 58.230 56.287 -0.029 0.000 0.930 726 K CB -0.026 32.474 32.500 -0.001 0.000 0.716 726 K HN 0.182 nan 8.250 nan 0.000 0.444 727 D N 0.130 120.488 120.400 -0.071 0.000 2.123 727 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 727 D C 1.835 178.063 176.300 -0.121 0.000 0.992 727 D CA 1.177 55.127 54.000 -0.084 0.000 0.833 727 D CB -0.070 40.674 40.800 -0.094 0.000 0.954 727 D HN 0.065 nan 8.370 nan 0.000 0.455 728 V N 0.789 120.566 119.914 -0.229 0.000 2.453 728 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 728 V C 2.572 178.615 176.094 -0.085 0.000 1.048 728 V CA 0.827 62.979 62.300 -0.247 0.000 1.049 728 V CB -0.328 31.177 31.823 -0.529 0.000 0.672 728 V HN 0.190 nan 8.190 nan 0.000 0.457 729 L N -0.440 120.736 121.223 -0.078 0.000 2.141 729 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 729 L C 2.486 179.344 176.870 -0.020 0.000 1.094 729 L CA 1.447 56.268 54.840 -0.033 0.000 0.763 729 L CB -0.495 41.547 42.059 -0.028 0.000 0.908 729 L HN 0.300 nan 8.230 nan 0.000 0.437 730 K N -1.119 119.272 120.400 -0.015 0.000 2.167 730 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 730 K C 2.017 178.617 176.600 -0.000 0.000 1.052 730 K CA 0.840 57.120 56.287 -0.012 0.000 0.956 730 K CB -0.148 32.348 32.500 -0.005 0.000 0.735 730 K HN 0.237 nan 8.250 nan 0.000 0.451 731 H N 1.287 120.314 119.070 -0.071 0.000 2.353 731 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 731 H C 1.709 177.002 175.328 -0.058 0.000 1.090 731 H CA 1.580 57.590 56.048 -0.063 0.000 1.327 731 H CB -0.017 29.701 29.762 -0.073 0.000 1.383 731 H HN 0.057 nan 8.280 nan 0.000 0.508 732 I N 0.027 120.547 120.570 -0.083 0.000 2.315 732 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 732 I C 2.669 178.655 176.117 -0.219 0.000 1.117 732 I CA 0.912 62.146 61.300 -0.111 0.000 1.404 732 I CB -0.417 37.606 38.000 0.039 0.000 1.071 732 I HN 0.416 nan 8.210 nan 0.000 0.419 733 A N 0.146 122.861 122.820 -0.174 0.000 1.898 733 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 733 A C 2.324 179.769 177.584 -0.230 0.000 1.181 733 A CA 1.626 53.538 52.037 -0.209 0.000 0.620 733 A CB -0.638 18.291 19.000 -0.117 0.000 0.819 733 A HN 0.481 nan 8.150 nan 0.000 0.442 734 Q N -1.446 118.243 119.800 -0.184 0.000 2.124 734 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 734 Q C 1.970 177.853 176.000 -0.196 0.000 0.977 734 Q CA 1.818 57.527 55.803 -0.156 0.000 0.850 734 Q CB -0.186 28.483 28.738 -0.115 0.000 0.901 734 Q HN 0.544 nan 8.270 nan 0.000 0.429 735 M N -0.227 119.199 119.600 -0.291 0.000 2.279 735 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 735 M C 1.657 177.784 176.300 -0.288 0.000 1.062 735 M CA 1.469 56.607 55.300 -0.270 0.000 1.099 735 M CB -0.024 32.385 32.600 -0.319 0.000 1.394 735 M HN 0.312 nan 8.290 nan 0.000 0.426 736 A N -0.881 121.623 122.820 -0.527 0.000 2.206 736 A HA 0.030 4.350 4.320 -0.000 0.000 0.211 736 A C 1.223 178.750 177.584 -0.094 0.000 1.158 736 A CA 0.944 52.553 52.037 -0.713 0.000 0.761 736 A CB -0.584 17.738 19.000 -1.130 0.000 0.801 736 A HN 0.521 nan 8.150 nan 0.000 0.473 737 N N -0.403 118.273 118.700 -0.040 0.000 2.273 737 N HA 0.222 4.962 4.740 -0.000 0.000 0.231 737 N C 0.005 175.538 175.510 0.038 0.000 1.134 737 N CA 0.124 53.177 53.050 0.005 0.000 0.856 737 N CB 0.422 38.883 38.487 -0.044 0.000 1.068 737 N HN 0.457 nan 8.380 nan 0.000 0.510 745 F N 1.640 121.608 119.950 0.030 0.000 2.512 745 F HA 0.143 4.670 4.527 -0.000 0.000 0.296 745 F C 1.802 177.660 175.800 0.097 0.000 1.110 745 F CA 1.204 59.245 58.000 0.069 0.000 1.446 745 F CB 0.071 39.104 39.000 0.054 0.000 1.092 745 F HN 0.047 nan 8.300 nan 0.000 0.554 746 N N 0.254 119.023 118.700 0.115 0.000 2.515 746 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 746 N C 1.296 176.775 175.510 -0.053 0.000 1.109 746 N CA 0.504 53.560 53.050 0.010 0.000 0.903 746 N CB -0.044 38.462 38.487 0.032 0.000 0.969 746 N HN 0.522 nan 8.380 nan 0.000 0.450 747 E N 0.386 120.573 120.200 -0.022 0.000 2.152 747 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 747 E C 1.474 178.062 176.600 -0.021 0.000 0.983 747 E CA 0.497 56.892 56.400 -0.009 0.000 0.818 747 E CB -0.029 29.689 29.700 0.031 0.000 0.758 747 E HN 0.350 nan 8.360 nan 0.000 0.467 748 F N 1.269 121.063 119.950 -0.259 0.000 2.146 748 F HA -0.130 4.397 4.527 0.000 0.000 0.298 748 F C 1.854 177.500 175.800 -0.256 0.000 1.096 748 F CA 0.863 58.676 58.000 -0.312 0.000 1.275 748 F CB 0.110 38.793 39.000 -0.528 0.000 1.008 748 F HN -0.094 nan 8.300 nan 0.000 0.480 749 L N 0.308 121.222 121.223 -0.515 0.000 2.083 749 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 749 L C 2.281 178.997 176.870 -0.257 0.000 1.083 749 L CA 1.522 56.081 54.840 -0.469 0.000 0.752 749 L CB -0.865 41.036 42.059 -0.265 0.000 0.899 749 L HN 0.149 nan 8.230 nan 0.000 0.433 750 E N 0.203 120.302 120.200 -0.169 0.000 2.265 750 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 750 E C 1.944 178.559 176.600 0.026 0.000 0.996 750 E CA 0.911 57.278 56.400 -0.055 0.000 0.832 750 E CB 0.053 29.726 29.700 -0.044 0.000 0.756 750 E HN 0.249 nan 8.360 nan 0.000 0.491 751 V N 0.109 119.976 119.914 -0.078 0.000 2.379 751 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 751 V C 2.186 178.221 176.094 -0.098 0.000 1.035 751 V CA 1.180 63.448 62.300 -0.055 0.000 1.035 751 V CB -0.367 31.443 31.823 -0.023 0.000 0.673 751 V HN 0.291 nan 8.190 nan 0.000 0.457 752 L N -1.011 120.057 121.223 -0.258 0.000 2.447 752 L HA -0.158 4.182 4.340 -0.000 0.000 0.225 752 L C 2.045 178.873 176.870 -0.069 0.000 1.148 752 L CA 1.516 56.223 54.840 -0.222 0.000 0.808 752 L CB -0.447 41.374 42.059 -0.398 0.000 0.928 752 L HN 0.420 nan 8.230 nan 0.000 0.448 753 F N 0.077 119.925 119.950 -0.170 0.000 2.479 753 F HA 0.096 4.623 4.527 -0.000 0.000 0.280 753 F C 1.361 177.113 175.800 -0.079 0.000 0.982 753 F CA 0.317 58.249 58.000 -0.113 0.000 1.276 753 F CB 0.136 39.070 39.000 -0.109 0.000 1.137 753 F HN 0.194 nan 8.300 nan 0.000 0.660 754 Q N 0.000 119.875 119.800 0.125 0.000 2.315 754 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 754 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 754 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 754 Q HN 0.000 nan 8.270 nan 0.000 0.481