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 1g05_1_B DATA FIRST_RESID 583 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHXXXXXXXF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 583 F HA 0.000 nan 4.527 nan 0.000 0.279 583 F C 0.000 175.822 175.800 0.037 0.000 0.967 583 F CA 0.000 58.031 58.000 0.051 0.000 1.383 583 F CB 0.000 39.035 39.000 0.059 0.000 1.145 584 R N 0.725 121.371 120.500 0.244 0.000 2.795 584 R HA 0.801 5.141 4.340 0.001 0.000 0.275 584 R C -0.920 175.483 176.300 0.172 0.000 0.981 584 R CA -0.763 55.419 56.100 0.136 0.000 0.917 584 R CB 2.562 32.921 30.300 0.098 0.000 1.202 584 R HN 0.946 nan 8.270 nan 0.000 0.469 585 T N -1.598 113.017 114.554 0.102 0.000 2.919 585 T HA 0.560 4.910 4.350 0.001 0.000 0.282 585 T C -0.099 174.527 174.700 -0.123 0.000 1.020 585 T CA -0.700 61.423 62.100 0.037 0.000 0.994 585 T CB 0.633 69.565 68.868 0.108 0.000 1.180 585 T HN 0.197 nan 8.240 nan 0.000 0.566 586 F N 1.302 121.238 119.950 -0.023 0.000 2.382 586 F HA 0.425 4.953 4.527 0.001 0.000 0.331 586 F C -1.949 173.769 175.800 -0.136 0.000 1.121 586 F CA -2.201 55.702 58.000 -0.162 0.000 1.183 586 F CB 0.005 38.892 39.000 -0.188 0.000 1.207 586 F HN 0.325 nan 8.300 nan 0.000 0.555 587 P HA 0.073 nan 4.420 nan 0.000 0.258 587 P C 0.466 177.762 177.300 -0.007 0.000 1.172 587 P CA 1.183 64.270 63.100 -0.020 0.000 0.762 587 P CB 0.070 31.741 31.700 -0.048 0.000 0.764 588 G N 4.077 112.871 108.800 -0.011 0.000 2.143 588 G HA2 -0.299 3.662 3.960 0.001 0.000 0.249 588 G HA3 -0.299 3.662 3.960 0.001 0.000 0.249 588 G C 0.502 175.393 174.900 -0.016 0.000 0.981 588 G CA -0.172 44.917 45.100 -0.018 0.000 0.665 588 G HN 0.638 nan 8.290 nan 0.000 0.528 589 I N -0.320 120.254 120.570 0.008 0.000 6.347 589 I HA -0.174 3.996 4.170 0.001 0.000 0.126 589 I C -1.192 174.906 176.117 -0.033 0.000 1.576 589 I CA 0.615 61.919 61.300 0.008 0.000 2.463 589 I CB -1.415 36.581 38.000 -0.008 0.000 2.990 589 I HN 0.300 nan 8.210 nan 0.000 0.281 590 P HA 0.253 nan 4.420 nan 0.000 0.271 590 P C -0.433 176.774 177.300 -0.156 0.000 1.216 590 P CA 0.215 63.235 63.100 -0.133 0.000 0.776 590 P CB 1.207 32.783 31.700 -0.206 0.000 0.881 591 K N 1.186 121.473 120.400 -0.188 0.000 2.575 591 K HA 0.377 4.698 4.320 0.001 0.000 0.279 591 K C -1.279 175.273 176.600 -0.080 0.000 0.969 591 K CA -1.027 55.176 56.287 -0.139 0.000 0.868 591 K CB 0.687 33.088 32.500 -0.166 0.000 1.457 591 K HN 0.202 nan 8.250 nan 0.000 0.426 592 W N 2.130 123.577 121.300 0.246 0.000 2.170 592 W HA 0.269 4.930 4.660 0.001 0.000 0.336 592 W C 1.765 178.388 176.519 0.174 0.000 1.283 592 W CA -0.325 57.118 57.345 0.164 0.000 1.224 592 W CB 0.744 30.262 29.460 0.096 0.000 1.132 592 W HN 0.694 nan 8.180 nan 0.000 0.571 593 R N 2.062 122.766 120.500 0.340 0.000 2.100 593 R HA -0.042 4.299 4.340 0.001 0.000 0.220 593 R C 0.723 177.138 176.300 0.191 0.000 1.091 593 R CA 0.774 56.998 56.100 0.207 0.000 0.986 593 R CB -0.065 30.320 30.300 0.141 0.000 0.888 593 R HN 0.534 nan 8.270 nan 0.000 0.444 594 K N 0.146 120.657 120.400 0.185 0.000 2.098 594 K HA 0.110 4.431 4.320 0.001 0.000 0.244 594 K C 0.401 177.023 176.600 0.036 0.000 1.014 594 K CA 0.225 56.566 56.287 0.090 0.000 0.917 594 K CB 1.345 33.874 32.500 0.049 0.000 1.072 594 K HN -0.030 nan 8.250 nan 0.000 0.477 595 T N -3.351 111.196 114.554 -0.012 0.000 3.015 595 T HA -0.012 4.338 4.350 0.001 0.000 0.250 595 T C 0.533 175.129 174.700 -0.174 0.000 1.057 595 T CA 0.150 62.198 62.100 -0.086 0.000 1.066 595 T CB -0.253 68.597 68.868 -0.030 0.000 0.959 595 T HN 0.669 nan 8.240 nan 0.000 0.488 596 H N 0.696 119.631 119.070 -0.225 0.000 2.519 596 H HA 0.581 5.137 4.556 0.001 0.000 0.316 596 H C -1.372 173.768 175.328 -0.313 0.000 1.065 596 H CA -0.751 55.134 56.048 -0.271 0.000 1.264 596 H CB 0.669 30.337 29.762 -0.157 0.000 1.413 596 H HN 0.085 nan 8.280 nan 0.000 0.465 597 L N 3.583 124.318 121.223 -0.813 0.000 2.330 597 L HA 0.293 4.633 4.340 0.001 0.000 0.271 597 L C 0.606 177.232 176.870 -0.408 0.000 1.013 597 L CA -0.674 53.798 54.840 -0.612 0.000 0.816 597 L CB 1.987 43.644 42.059 -0.670 0.000 1.287 597 L HN 0.655 nan 8.230 nan 0.000 0.435 598 T N -1.372 113.040 114.554 -0.236 0.000 2.925 598 T HA 0.765 5.116 4.350 0.001 0.000 0.285 598 T C -0.715 174.005 174.700 0.033 0.000 1.021 598 T CA -0.584 61.459 62.100 -0.094 0.000 1.042 598 T CB 1.407 70.208 68.868 -0.111 0.000 1.037 598 T HN 0.520 nan 8.240 nan 0.000 0.481 599 Y N -0.480 119.761 120.300 -0.099 0.000 2.581 599 Y HA 0.846 5.397 4.550 0.001 0.000 0.345 599 Y C -0.679 175.142 175.900 -0.132 0.000 1.036 599 Y CA -1.600 56.437 58.100 -0.105 0.000 1.042 599 Y CB 1.820 40.208 38.460 -0.120 0.000 1.289 599 Y HN 0.997 nan 8.280 nan 0.000 0.471 600 R N 2.740 123.203 120.500 -0.063 0.000 2.535 600 R HA 0.574 4.914 4.340 0.001 0.000 0.274 600 R C -2.238 174.027 176.300 -0.058 0.000 1.090 600 R CA -0.621 55.361 56.100 -0.197 0.000 0.930 600 R CB 1.548 31.753 30.300 -0.157 0.000 1.223 600 R HN 0.935 nan 8.270 nan 0.000 0.441 601 I N 5.730 126.242 120.570 -0.096 0.000 2.291 601 I HA 0.110 4.280 4.170 0.001 0.000 0.292 601 I C 1.017 177.056 176.117 -0.131 0.000 1.064 601 I CA -0.429 60.794 61.300 -0.129 0.000 1.269 601 I CB 1.682 39.574 38.000 -0.179 0.000 1.418 601 I HN 0.556 nan 8.210 nan 0.000 0.485 602 V N 5.705 125.566 119.914 -0.089 0.000 2.488 602 V HA -0.106 4.014 4.120 0.001 0.000 0.246 602 V C 0.579 176.676 176.094 0.006 0.000 1.046 602 V CA 1.338 63.627 62.300 -0.018 0.000 1.053 602 V CB -0.948 30.882 31.823 0.012 0.000 0.679 602 V HN 0.979 nan 8.190 nan 0.000 0.458 603 N N -2.073 116.596 118.700 -0.053 0.000 2.972 603 N HA 0.366 5.106 4.740 0.001 0.000 0.262 603 N C -1.546 173.908 175.510 -0.094 0.000 1.478 603 N CA -0.890 52.189 53.050 0.049 0.000 0.841 603 N CB 1.271 39.833 38.487 0.126 0.000 1.512 603 N HN 0.014 nan 8.380 nan 0.000 0.548 604 Y N -1.433 118.938 120.300 0.120 0.000 2.492 604 Y HA 0.522 5.072 4.550 0.001 0.000 0.346 604 Y C 0.332 176.065 175.900 -0.279 0.000 0.997 604 Y CA -0.831 57.250 58.100 -0.031 0.000 1.025 604 Y CB 2.456 40.899 38.460 -0.027 0.000 1.263 604 Y HN 0.672 nan 8.280 nan 0.000 0.454 605 T N 2.843 117.016 114.554 -0.635 0.000 2.910 605 T HA 0.223 4.573 4.350 0.001 0.000 0.293 605 T C -1.853 172.703 174.700 -0.239 0.000 1.015 605 T CA -1.766 59.943 62.100 -0.652 0.000 1.094 605 T CB 0.890 69.070 68.868 -1.146 0.000 0.968 605 T HN 0.432 nan 8.240 nan 0.000 0.521 606 P HA 0.027 nan 4.420 nan 0.000 0.223 606 P C 0.747 178.017 177.300 -0.049 0.000 1.151 606 P CA 0.550 63.615 63.100 -0.058 0.000 0.787 606 P CB 0.149 31.831 31.700 -0.029 0.000 0.788 607 D N -0.783 119.584 120.400 -0.055 0.000 2.218 607 D HA -0.027 4.613 4.640 0.001 0.000 0.204 607 D C 0.810 177.110 176.300 -0.000 0.000 0.976 607 D CA 1.063 55.058 54.000 -0.008 0.000 0.853 607 D CB -0.028 40.805 40.800 0.055 0.000 0.939 607 D HN 0.237 nan 8.370 nan 0.000 0.481 608 L N -0.562 120.649 121.223 -0.019 0.000 2.376 608 L HA 0.412 4.753 4.340 0.001 0.000 0.258 608 L C -2.480 174.385 176.870 -0.008 0.000 1.013 608 L CA -2.218 52.624 54.840 0.004 0.000 0.822 608 L CB 2.224 44.302 42.059 0.032 0.000 1.388 608 L HN -0.348 nan 8.230 nan 0.000 0.413 609 P HA 0.159 nan 4.420 nan 0.000 0.269 609 P C -0.023 177.268 177.300 -0.016 0.000 1.209 609 P CA -0.388 62.699 63.100 -0.023 0.000 0.776 609 P CB 0.656 32.346 31.700 -0.017 0.000 0.876 610 K N 1.522 121.867 120.400 -0.092 0.000 2.074 610 K HA -0.228 4.093 4.320 0.001 0.000 0.209 610 K C 1.481 178.091 176.600 0.017 0.000 1.048 610 K CA 2.101 58.292 56.287 -0.160 0.000 0.926 610 K CB -0.470 31.712 32.500 -0.530 0.000 0.713 610 K HN 0.660 nan 8.250 nan 0.000 0.444 611 D N 0.871 121.266 120.400 -0.007 0.000 2.178 611 D HA -0.159 4.482 4.640 0.001 0.000 0.201 611 D C 1.669 178.004 176.300 0.059 0.000 0.980 611 D CA 1.573 55.594 54.000 0.035 0.000 0.842 611 D CB -0.149 40.658 40.800 0.012 0.000 0.948 611 D HN 0.154 nan 8.370 nan 0.000 0.472 612 A N 0.543 123.394 122.820 0.051 0.000 1.929 612 A HA 0.009 4.329 4.320 0.001 0.000 0.216 612 A C 2.611 180.242 177.584 0.078 0.000 1.176 612 A CA 1.320 53.389 52.037 0.054 0.000 0.628 612 A CB -0.684 18.343 19.000 0.044 0.000 0.816 612 A HN 0.187 nan 8.150 nan 0.000 0.444 613 V N 0.755 120.743 119.914 0.122 0.000 2.261 613 V HA -0.251 3.870 4.120 0.001 0.000 0.246 613 V C 2.198 178.362 176.094 0.117 0.000 1.047 613 V CA 2.348 64.732 62.300 0.139 0.000 1.015 613 V CB -0.857 31.117 31.823 0.253 0.000 0.642 613 V HN 0.492 nan 8.190 nan 0.000 0.446 614 D N 0.095 120.606 120.400 0.185 0.000 2.133 614 D HA -0.149 4.492 4.640 0.001 0.000 0.195 614 D C 2.438 178.795 176.300 0.095 0.000 0.997 614 D CA 1.818 55.915 54.000 0.161 0.000 0.840 614 D CB -0.349 40.567 40.800 0.194 0.000 0.947 614 D HN 0.365 nan 8.370 nan 0.000 0.452 615 S N 0.068 115.812 115.700 0.073 0.000 2.368 615 S HA -0.093 4.378 4.470 0.001 0.000 0.224 615 S C 2.076 176.690 174.600 0.024 0.000 1.029 615 S CA 1.015 59.239 58.200 0.040 0.000 0.988 615 S CB -0.211 63.003 63.200 0.022 0.000 0.838 615 S HN 0.378 nan 8.310 nan 0.000 0.462 616 A N 1.061 123.904 122.820 0.038 0.000 1.902 616 A HA -0.050 4.270 4.320 0.001 0.000 0.217 616 A C 2.322 179.945 177.584 0.065 0.000 1.181 616 A CA 1.482 53.564 52.037 0.075 0.000 0.623 616 A CB -0.873 18.175 19.000 0.081 0.000 0.818 616 A HN 0.342 nan 8.150 nan 0.000 0.443 617 V N 0.061 119.957 119.914 -0.030 0.000 2.295 617 V HA -0.277 3.844 4.120 0.001 0.000 0.246 617 V C 2.406 178.410 176.094 -0.149 0.000 1.049 617 V CA 2.318 64.542 62.300 -0.127 0.000 1.024 617 V CB -0.908 30.817 31.823 -0.164 0.000 0.648 617 V HN 0.653 nan 8.190 nan 0.000 0.447 618 E N -0.010 120.146 120.200 -0.074 0.000 2.070 618 E HA -0.299 4.051 4.350 0.001 0.000 0.197 618 E C 2.270 178.858 176.600 -0.021 0.000 1.004 618 E CA 1.615 57.982 56.400 -0.056 0.000 0.805 618 E CB -0.189 29.531 29.700 0.032 0.000 0.744 618 E HN 0.520 nan 8.360 nan 0.000 0.451 619 K N 0.308 120.725 120.400 0.028 0.000 2.097 619 K HA -0.073 4.247 4.320 0.001 0.000 0.205 619 K C 2.022 178.781 176.600 0.264 0.000 1.050 619 K CA 1.035 57.366 56.287 0.073 0.000 0.938 619 K CB -0.084 32.350 32.500 -0.110 0.000 0.718 619 K HN 0.087 nan 8.250 nan 0.000 0.442 620 A N 0.916 123.903 122.820 0.278 0.000 1.933 620 A HA -0.139 4.182 4.320 0.001 0.000 0.218 620 A C 2.059 179.675 177.584 0.053 0.000 1.175 620 A CA 1.288 53.410 52.037 0.142 0.000 0.628 620 A CB -0.621 18.376 19.000 -0.005 0.000 0.814 620 A HN 0.173 nan 8.150 nan 0.000 0.444 621 L N -0.720 120.445 121.223 -0.096 0.000 2.056 621 L HA -0.176 4.164 4.340 0.001 0.000 0.207 621 L C 2.623 179.511 176.870 0.030 0.000 1.078 621 L CA 1.812 56.498 54.840 -0.256 0.000 0.749 621 L CB -0.416 41.241 42.059 -0.670 0.000 0.901 621 L HN 0.425 nan 8.230 nan 0.000 0.433 622 K N 0.240 120.674 120.400 0.056 0.000 2.103 622 K HA -0.170 4.150 4.320 0.001 0.000 0.207 622 K C 2.052 178.711 176.600 0.097 0.000 1.048 622 K CA 1.296 57.648 56.287 0.109 0.000 0.930 622 K CB -0.022 32.527 32.500 0.080 0.000 0.716 622 K HN 0.071 nan 8.250 nan 0.000 0.444 623 V N 0.337 120.279 119.914 0.046 0.000 2.278 623 V HA -0.291 3.829 4.120 0.001 0.000 0.251 623 V C 1.816 177.782 176.094 -0.213 0.000 1.062 623 V CA 2.349 64.579 62.300 -0.117 0.000 1.038 623 V CB -0.559 31.089 31.823 -0.293 0.000 0.646 623 V HN 0.485 nan 8.190 nan 0.000 0.447 624 W N -0.277 121.099 121.300 0.126 0.000 2.476 624 W HA 0.016 4.677 4.660 0.001 0.000 0.281 624 W C 2.468 179.081 176.519 0.157 0.000 1.230 624 W CA 0.590 58.018 57.345 0.138 0.000 1.287 624 W CB -0.276 29.273 29.460 0.148 0.000 1.108 624 W HN 0.206 nan 8.180 nan 0.000 0.567 625 E N 0.887 121.318 120.200 0.386 0.000 2.110 625 E HA -0.220 4.130 4.350 0.001 0.000 0.193 625 E C 1.631 178.327 176.600 0.160 0.000 0.988 625 E CA 1.397 57.955 56.400 0.264 0.000 0.804 625 E CB -0.298 29.555 29.700 0.254 0.000 0.745 625 E HN 0.464 nan 8.360 nan 0.000 0.458 626 E N 0.293 120.570 120.200 0.128 0.000 2.265 626 E HA -0.133 4.218 4.350 0.001 0.000 0.196 626 E C 1.619 178.264 176.600 0.074 0.000 0.996 626 E CA 1.246 57.693 56.400 0.079 0.000 0.832 626 E CB 0.189 29.916 29.700 0.045 0.000 0.756 626 E HN 0.219 nan 8.360 nan 0.000 0.491 627 V N -2.200 117.777 119.914 0.106 0.000 3.159 627 V HA 0.262 4.383 4.120 0.001 0.000 0.333 627 V C 0.106 176.284 176.094 0.140 0.000 1.424 627 V CA 0.071 62.435 62.300 0.106 0.000 1.125 627 V CB 0.035 31.912 31.823 0.090 0.000 1.075 627 V HN 0.107 nan 8.190 nan 0.000 0.482 628 T N -3.696 110.942 114.554 0.139 0.000 2.731 628 T HA 0.606 4.956 4.350 0.001 0.000 0.300 628 T C -2.981 171.764 174.700 0.076 0.000 1.283 628 T CA -1.001 61.177 62.100 0.130 0.000 1.005 628 T CB 1.497 70.455 68.868 0.149 0.000 1.420 628 T HN -0.026 nan 8.240 nan 0.000 0.503 629 P HA 0.344 nan 4.420 nan 0.000 0.257 629 P C -0.091 177.178 177.300 -0.052 0.000 1.281 629 P CA -0.188 62.923 63.100 0.018 0.000 0.826 629 P CB -0.099 31.623 31.700 0.038 0.000 1.237 630 L N 0.347 121.498 121.223 -0.120 0.000 2.380 630 L HA 0.283 4.624 4.340 0.001 0.000 0.273 630 L C 0.907 177.574 176.870 -0.338 0.000 1.138 630 L CA 0.163 54.811 54.840 -0.321 0.000 0.832 630 L CB 0.394 42.164 42.059 -0.483 0.000 1.124 630 L HN 0.028 nan 8.230 nan 0.000 0.454 631 T N -1.021 113.268 114.554 -0.441 0.000 2.916 631 T HA 0.722 5.073 4.350 0.001 0.000 0.292 631 T C -0.720 173.554 174.700 -0.710 0.000 1.064 631 T CA -0.724 61.197 62.100 -0.298 0.000 1.011 631 T CB 1.733 70.656 68.868 0.091 0.000 1.152 631 T HN 0.175 nan 8.240 nan 0.000 0.510 632 F N 0.076 119.975 119.950 -0.084 0.000 2.551 632 F HA 0.715 5.242 4.527 0.001 0.000 0.316 632 F C 0.343 176.147 175.800 0.007 0.000 1.089 632 F CA -0.769 57.131 58.000 -0.166 0.000 0.915 632 F CB 2.803 41.779 39.000 -0.039 0.000 1.186 632 F HN 0.623 nan 8.300 nan 0.000 0.456 633 S N 1.347 117.110 115.700 0.105 0.000 2.548 633 S HA 0.573 5.043 4.470 0.001 0.000 0.286 633 S C -0.928 173.590 174.600 -0.137 0.000 1.098 633 S CA -0.826 57.450 58.200 0.127 0.000 0.930 633 S CB 2.288 65.615 63.200 0.212 0.000 1.070 633 S HN 0.612 nan 8.310 nan 0.000 0.480 634 R N 1.998 122.282 120.500 -0.361 0.000 2.404 634 R HA 0.643 4.984 4.340 0.001 0.000 0.291 634 R C -1.276 174.684 176.300 -0.565 0.000 1.025 634 R CA -0.403 55.152 56.100 -0.908 0.000 0.991 634 R CB 0.458 30.230 30.300 -0.880 0.000 1.053 634 R HN 0.581 nan 8.270 nan 0.000 0.479 635 L N 3.790 124.637 121.223 -0.627 0.000 2.333 635 L HA 0.375 4.715 4.340 0.001 0.000 0.269 635 L C -0.516 176.036 176.870 -0.529 0.000 1.010 635 L CA -0.666 53.960 54.840 -0.356 0.000 0.818 635 L CB 1.875 43.819 42.059 -0.191 0.000 1.306 635 L HN 0.815 nan 8.230 nan 0.000 0.430 636 Y N -0.452 119.813 120.300 -0.058 0.000 2.445 636 Y HA 0.169 4.720 4.550 0.001 0.000 0.247 636 Y C 0.474 176.371 175.900 -0.006 0.000 1.129 636 Y CA -0.499 57.586 58.100 -0.024 0.000 1.251 636 Y CB 0.777 39.230 38.460 -0.011 0.000 1.176 636 Y HN 0.541 nan 8.280 nan 0.000 0.522 637 E N -1.367 118.889 120.200 0.094 0.000 2.445 637 E HA 0.585 4.936 4.350 0.001 0.000 0.279 637 E C 0.113 176.729 176.600 0.026 0.000 1.018 637 E CA -0.794 55.644 56.400 0.062 0.000 0.816 637 E CB 1.934 31.677 29.700 0.072 0.000 1.356 637 E HN 0.077 nan 8.360 nan 0.000 0.462 638 G N 0.882 109.695 108.800 0.022 0.000 2.698 638 G HA2 -0.182 3.779 3.960 0.001 0.000 0.233 638 G HA3 -0.182 3.779 3.960 0.001 0.000 0.233 638 G C -0.924 173.978 174.900 0.002 0.000 1.352 638 G CA -0.227 44.881 45.100 0.013 0.000 0.879 638 G HN 0.552 nan 8.290 nan 0.000 0.567 639 E N 0.535 120.736 120.200 0.002 0.000 2.146 639 E HA 0.600 4.950 4.350 0.001 0.000 0.282 639 E C 0.690 177.285 176.600 -0.009 0.000 0.989 639 E CA 0.306 56.707 56.400 0.002 0.000 0.799 639 E CB 1.302 31.008 29.700 0.009 0.000 1.088 639 E HN 1.051 nan 8.360 nan 0.000 0.397 640 A N 3.052 125.861 122.820 -0.017 0.000 2.269 640 A HA 0.276 4.597 4.320 0.001 0.000 0.319 640 A C 0.805 178.381 177.584 -0.014 0.000 1.110 640 A CA -0.565 51.450 52.037 -0.036 0.000 0.847 640 A CB 0.618 19.579 19.000 -0.065 0.000 1.161 640 A HN 0.475 nan 8.150 nan 0.000 0.497 641 D N 0.179 120.541 120.400 -0.063 0.000 2.092 641 D HA -0.112 4.529 4.640 0.001 0.000 0.193 641 D C 0.349 176.678 176.300 0.049 0.000 0.994 641 D CA 1.743 55.699 54.000 -0.073 0.000 0.828 641 D CB -0.092 40.420 40.800 -0.480 0.000 0.963 641 D HN 0.509 nan 8.370 nan 0.000 0.450 642 I N 2.030 122.612 120.570 0.021 0.000 2.347 642 I HA 0.095 4.265 4.170 0.001 0.000 0.283 642 I C -0.069 176.105 176.117 0.096 0.000 1.058 642 I CA -0.348 61.008 61.300 0.093 0.000 1.202 642 I CB 0.821 38.863 38.000 0.070 0.000 1.386 642 I HN -0.245 nan 8.210 nan 0.000 0.475 643 M N 7.119 126.778 119.600 0.098 0.000 2.108 643 M HA 0.451 4.932 4.480 0.001 0.000 0.354 643 M C -0.338 176.041 176.300 0.133 0.000 1.229 643 M CA -0.148 55.208 55.300 0.094 0.000 1.081 643 M CB 1.104 33.758 32.600 0.090 0.000 1.606 643 M HN 0.390 nan 8.290 nan 0.000 0.467 644 I N 2.986 123.612 120.570 0.094 0.000 2.378 644 I HA 0.437 4.608 4.170 0.001 0.000 0.291 644 I C 0.061 176.178 176.117 -0.000 0.000 0.992 644 I CA -0.262 61.088 61.300 0.083 0.000 1.154 644 I CB 1.757 39.756 38.000 -0.001 0.000 1.315 644 I HN 0.765 nan 8.210 nan 0.000 0.448 645 S N 4.882 120.599 115.700 0.030 0.000 2.607 645 S HA 0.671 5.141 4.470 0.001 0.000 0.273 645 S C -1.049 173.434 174.600 -0.196 0.000 1.148 645 S CA -0.845 57.310 58.200 -0.075 0.000 0.833 645 S CB 1.640 64.840 63.200 -0.000 0.000 1.130 645 S HN 0.266 nan 8.310 nan 0.000 0.470 646 F N 0.806 120.759 119.950 0.006 0.000 2.422 646 F HA 0.842 5.369 4.527 0.001 0.000 0.333 646 F C 0.715 176.521 175.800 0.011 0.000 1.095 646 F CA 0.029 58.039 58.000 0.017 0.000 1.038 646 F CB 1.967 40.944 39.000 -0.039 0.000 1.156 646 F HN 1.063 nan 8.300 nan 0.000 0.483 647 A N 1.673 124.602 122.820 0.181 0.000 2.594 647 A HA 0.877 5.197 4.320 0.001 0.000 0.291 647 A C -1.896 175.801 177.584 0.188 0.000 1.105 647 A CA -0.730 51.355 52.037 0.081 0.000 0.694 647 A CB 1.626 20.424 19.000 -0.336 0.000 1.291 647 A HN 0.475 nan 8.150 nan 0.000 0.410 648 V N 2.692 122.729 119.914 0.206 0.000 2.638 648 V HA 0.599 4.720 4.120 0.001 0.000 0.306 648 V C 0.522 176.797 176.094 0.302 0.000 1.052 648 V CA -0.790 61.654 62.300 0.239 0.000 0.885 648 V CB 1.517 33.436 31.823 0.160 0.000 0.999 648 V HN 1.089 nan 8.190 nan 0.000 0.424 649 R N 1.814 122.520 120.500 0.345 0.000 3.772 649 R HA -0.248 4.092 4.340 0.001 0.000 0.480 649 R C 0.535 177.050 176.300 0.358 0.000 0.241 649 R CA 1.503 57.784 56.100 0.301 0.000 1.508 649 R CB -0.882 29.532 30.300 0.190 0.000 0.956 649 R HN 0.961 nan 8.270 nan 0.000 0.583 650 E N 3.569 123.902 120.200 0.223 0.000 2.257 650 E HA 0.051 4.401 4.350 0.001 0.000 0.278 650 E C 0.460 177.171 176.600 0.185 0.000 1.049 650 E CA 0.295 56.777 56.400 0.136 0.000 0.876 650 E CB 0.252 29.991 29.700 0.066 0.000 1.035 650 E HN 0.531 nan 8.360 nan 0.000 0.419 651 H N 3.237 122.337 119.070 0.049 0.000 2.777 651 H HA 0.321 4.878 4.556 0.001 0.000 0.244 651 H C 0.716 176.051 175.328 0.011 0.000 1.185 651 H CA -0.077 55.989 56.048 0.030 0.000 0.945 651 H CB 0.240 30.012 29.762 0.018 0.000 1.994 651 H HN 0.693 nan 8.280 nan 0.000 0.638 652 G N 1.571 110.295 108.800 -0.126 0.000 2.159 652 G HA2 -0.258 3.703 3.960 0.001 0.000 0.227 652 G HA3 -0.258 3.703 3.960 0.001 0.000 0.227 652 G C -0.366 174.478 174.900 -0.093 0.000 0.986 652 G CA 0.282 45.339 45.100 -0.070 0.000 0.651 652 G HN 0.775 nan 8.290 nan 0.000 0.523 653 D N -1.472 118.813 120.400 -0.191 0.000 2.758 653 D HA 0.649 5.289 4.640 0.001 0.000 0.279 653 D C 0.764 177.036 176.300 -0.046 0.000 1.111 653 D CA -1.321 52.607 54.000 -0.120 0.000 1.109 653 D CB -0.224 40.562 40.800 -0.023 0.000 1.428 653 D HN -0.157 nan 8.370 nan 0.000 0.586 654 F N -1.119 118.583 119.950 -0.414 0.000 2.604 654 F HA 0.140 4.667 4.527 0.001 0.000 0.298 654 F C 0.132 175.425 175.800 -0.845 0.000 1.131 654 F CA 0.027 57.586 58.000 -0.735 0.000 1.457 654 F CB -0.816 37.497 39.000 -1.145 0.000 1.095 654 F HN 0.204 nan 8.300 nan 0.000 0.574 655 Y N 1.224 121.562 120.300 0.064 0.000 2.526 655 Y HA 0.368 4.919 4.550 0.001 0.000 0.328 655 Y C -2.274 173.647 175.900 0.036 0.000 0.995 655 Y CA -3.342 54.777 58.100 0.031 0.000 1.304 655 Y CB 0.458 38.883 38.460 -0.057 0.000 1.096 655 Y HN -0.209 nan 8.280 nan 0.000 0.499 656 P HA 0.024 nan 4.420 nan 0.000 0.269 656 P C -0.318 177.125 177.300 0.239 0.000 1.209 656 P CA 0.195 63.386 63.100 0.151 0.000 0.776 656 P CB 1.092 32.870 31.700 0.129 0.000 0.876 657 F N 1.247 121.416 119.950 0.365 0.000 2.399 657 F HA 0.062 4.589 4.527 0.001 0.000 0.313 657 F C 1.707 177.598 175.800 0.152 0.000 1.202 657 F CA -0.187 57.938 58.000 0.207 0.000 1.192 657 F CB 0.623 39.682 39.000 0.099 0.000 1.256 657 F HN 0.325 nan 8.300 nan 0.000 0.558 658 D N -0.173 120.443 120.400 0.361 0.000 2.501 658 D HA 0.352 4.993 4.640 0.001 0.000 0.226 658 D C 0.511 176.888 176.300 0.128 0.000 1.198 658 D CA 0.179 54.300 54.000 0.202 0.000 0.830 658 D CB 0.120 41.021 40.800 0.168 0.000 1.014 658 D HN 0.761 nan 8.370 nan 0.000 0.496 659 G N 0.759 109.631 108.800 0.120 0.000 2.725 659 G HA2 -0.170 3.790 3.960 0.001 0.000 0.220 659 G HA3 -0.170 3.790 3.960 0.001 0.000 0.220 659 G C -2.751 172.154 174.900 0.007 0.000 1.357 659 G CA -0.910 44.226 45.100 0.060 0.000 0.866 659 G HN 0.199 nan 8.290 nan 0.000 0.548 660 P HA 0.433 nan 4.420 nan 0.000 0.265 660 P C 0.953 178.217 177.300 -0.059 0.000 1.193 660 P CA 2.090 65.154 63.100 -0.059 0.000 0.765 660 P CB 0.624 32.294 31.700 -0.051 0.000 0.823 661 G N 2.708 111.447 108.800 -0.101 0.000 2.693 661 G HA2 -0.280 3.681 3.960 0.001 0.000 0.226 661 G HA3 -0.280 3.681 3.960 0.001 0.000 0.226 661 G C 0.169 175.032 174.900 -0.062 0.000 1.354 661 G CA 0.148 45.195 45.100 -0.088 0.000 0.873 661 G HN 0.679 nan 8.290 nan 0.000 0.562 662 N N -2.314 116.361 118.700 -0.042 0.000 1.241 662 N HA -0.293 4.448 4.740 0.001 0.000 0.135 662 N C 0.658 176.156 175.510 -0.019 0.000 0.723 662 N CA 2.101 55.141 53.050 -0.015 0.000 0.950 662 N CB -1.035 37.462 38.487 0.018 0.000 1.215 662 N HN 1.456 nan 8.380 nan 0.000 0.520 663 V N 1.923 121.856 119.914 0.031 0.000 2.540 663 V HA -0.004 4.116 4.120 0.001 0.000 0.297 663 V C 1.266 177.336 176.094 -0.041 0.000 1.024 663 V CA 0.664 62.998 62.300 0.058 0.000 1.105 663 V CB 0.439 32.383 31.823 0.203 0.000 0.938 663 V HN 0.339 nan 8.190 nan 0.000 0.482 664 L N 3.878 125.061 121.223 -0.066 0.000 2.470 664 L HA 0.577 4.918 4.340 0.001 0.000 0.219 664 L C 0.780 177.600 176.870 -0.084 0.000 1.071 664 L CA 0.810 55.587 54.840 -0.105 0.000 0.850 664 L CB 0.095 42.095 42.059 -0.099 0.000 1.040 664 L HN 0.785 nan 8.230 nan 0.000 0.475 665 A N -0.686 122.090 122.820 -0.074 0.000 2.544 665 A HA 0.593 4.914 4.320 0.001 0.000 0.291 665 A C -1.572 176.073 177.584 0.102 0.000 1.055 665 A CA -0.574 51.374 52.037 -0.148 0.000 0.651 665 A CB 0.934 19.705 19.000 -0.382 0.000 1.296 665 A HN 0.326 nan 8.150 nan 0.000 0.431 666 H N -1.178 117.957 119.070 0.107 0.000 3.037 666 H HA 0.883 5.439 4.556 0.001 0.000 0.355 666 H C -0.736 174.469 175.328 -0.205 0.000 1.263 666 H CA -0.666 55.362 56.048 -0.034 0.000 1.129 666 H CB 1.689 31.399 29.762 -0.086 0.000 1.861 666 H HN 1.771 nan 8.280 nan 0.000 0.546 667 A N 1.365 124.117 122.820 -0.113 0.000 2.609 667 A HA 0.584 4.904 4.320 0.001 0.000 0.291 667 A C -2.244 175.088 177.584 -0.421 0.000 1.096 667 A CA -0.814 51.126 52.037 -0.162 0.000 0.684 667 A CB 1.629 20.658 19.000 0.048 0.000 1.282 667 A HN 0.542 nan 8.150 nan 0.000 0.412 668 Y N 0.382 120.567 120.300 -0.191 0.000 2.409 668 Y HA 0.613 5.163 4.550 0.001 0.000 0.339 668 Y C 0.943 176.619 175.900 -0.372 0.000 1.033 668 Y CA 0.052 57.968 58.100 -0.307 0.000 1.094 668 Y CB 1.806 40.097 38.460 -0.282 0.000 1.210 668 Y HN 0.971 nan 8.280 nan 0.000 0.456 669 A N 4.041 126.509 122.820 -0.587 0.000 2.475 669 A HA 0.320 4.641 4.320 0.001 0.000 0.239 669 A C -2.490 174.790 177.584 -0.507 0.000 1.087 669 A CA -1.193 50.365 52.037 -0.798 0.000 0.779 669 A CB -0.516 17.626 19.000 -1.429 0.000 1.036 669 A HN 0.501 nan 8.150 nan 0.000 0.506 670 P HA 0.403 nan 4.420 nan 0.000 0.267 670 P C 0.449 177.216 177.300 -0.888 0.000 1.200 670 P CA 1.394 63.826 63.100 -1.113 0.000 0.772 670 P CB 0.626 31.471 31.700 -1.424 0.000 0.855 671 G N 1.835 110.034 108.800 -1.002 0.000 2.368 671 G HA2 0.215 4.176 3.960 0.001 0.000 0.302 671 G HA3 0.215 4.176 3.960 0.001 0.000 0.302 671 G C -3.340 171.440 174.900 -0.200 0.000 1.329 671 G CA -0.845 43.982 45.100 -0.455 0.000 0.935 671 G HN 0.378 nan 8.290 nan 0.000 0.590 672 P HA 0.529 nan 4.420 nan 0.000 0.276 672 P C 1.163 178.438 177.300 -0.041 0.000 1.252 672 P CA 1.386 64.487 63.100 0.002 0.000 0.802 672 P CB 1.249 32.942 31.700 -0.010 0.000 1.035 673 G N 1.651 110.442 108.800 -0.016 0.000 2.561 673 G HA2 -0.376 3.585 3.960 0.001 0.000 0.289 673 G HA3 -0.376 3.585 3.960 0.001 0.000 0.289 673 G C 0.841 175.676 174.900 -0.109 0.000 1.169 673 G CA 0.413 45.476 45.100 -0.063 0.000 0.980 673 G HN 0.519 nan 8.290 nan 0.000 0.550 674 I N 2.743 123.177 120.570 -0.226 0.000 2.423 674 I HA 0.030 4.200 4.170 0.001 0.000 0.254 674 I C 1.268 177.126 176.117 -0.432 0.000 1.151 674 I CA 0.906 61.966 61.300 -0.400 0.000 1.421 674 I CB -0.891 36.716 38.000 -0.656 0.000 1.079 674 I HN 0.491 nan 8.210 nan 0.000 0.431 675 N N 0.789 119.316 118.700 -0.288 0.000 2.395 675 N HA 0.340 5.081 4.740 0.001 0.000 0.246 675 N C 1.130 176.639 175.510 -0.001 0.000 1.246 675 N CA 1.340 54.280 53.050 -0.183 0.000 0.879 675 N CB 0.168 38.517 38.487 -0.231 0.000 1.098 675 N HN 0.377 nan 8.380 nan 0.000 0.444 676 G N 0.342 109.179 108.800 0.061 0.000 2.257 676 G HA2 -0.296 3.664 3.960 0.001 0.000 0.267 676 G HA3 -0.296 3.664 3.960 0.001 0.000 0.267 676 G C -0.255 174.780 174.900 0.224 0.000 0.984 676 G CA 0.366 45.647 45.100 0.301 0.000 0.626 676 G HN 0.619 nan 8.290 nan 0.000 0.540 677 D N 0.880 121.361 120.400 0.134 0.000 2.362 677 D HA 0.616 5.257 4.640 0.001 0.000 0.242 677 D C 0.503 176.860 176.300 0.095 0.000 1.132 677 D CA 1.049 55.111 54.000 0.104 0.000 0.907 677 D CB 1.300 42.117 40.800 0.028 0.000 1.195 677 D HN 0.912 nan 8.370 nan 0.000 0.429 678 A N 1.686 124.554 122.820 0.080 0.000 2.359 678 A HA 0.516 4.837 4.320 0.001 0.000 0.303 678 A C -1.158 176.492 177.584 0.110 0.000 1.066 678 A CA -0.642 51.401 52.037 0.010 0.000 0.730 678 A CB 0.743 19.771 19.000 0.048 0.000 1.211 678 A HN 0.673 nan 8.150 nan 0.000 0.439 679 H N 0.793 119.826 119.070 -0.061 0.000 2.495 679 H HA 0.577 5.134 4.556 0.001 0.000 0.348 679 H C -1.579 173.540 175.328 -0.348 0.000 1.113 679 H CA -0.538 55.498 56.048 -0.019 0.000 1.195 679 H CB 1.891 31.753 29.762 0.168 0.000 1.521 679 H HN 0.562 nan 8.280 nan 0.000 0.509 680 F N 1.090 120.960 119.950 -0.134 0.000 2.467 680 F HA 0.094 4.621 4.527 0.001 0.000 0.336 680 F C 0.372 176.006 175.800 -0.276 0.000 1.123 680 F CA -1.022 56.770 58.000 -0.347 0.000 0.964 680 F CB 1.219 39.673 39.000 -0.911 0.000 1.136 680 F HN 0.513 nan 8.300 nan 0.000 0.447 681 D N 2.673 122.785 120.400 -0.481 0.000 2.349 681 D HA -0.041 4.600 4.640 0.001 0.000 0.266 681 D C 0.727 177.139 176.300 0.187 0.000 1.293 681 D CA 0.446 54.053 54.000 -0.656 0.000 0.926 681 D CB 0.518 40.723 40.800 -0.992 0.000 1.090 681 D HN 0.471 nan 8.370 nan 0.000 0.502 682 D N 2.288 122.830 120.400 0.236 0.000 2.378 682 D HA -0.093 4.548 4.640 0.001 0.000 0.227 682 D C 0.478 176.857 176.300 0.132 0.000 1.012 682 D CA 0.276 54.478 54.000 0.338 0.000 0.905 682 D CB 0.305 41.261 40.800 0.260 0.000 0.895 682 D HN 0.417 nan 8.370 nan 0.000 0.532 683 D N 0.516 120.937 120.400 0.036 0.000 2.363 683 D HA -0.029 4.611 4.640 0.001 0.000 0.226 683 D C 0.295 176.523 176.300 -0.120 0.000 1.020 683 D CA 0.466 54.452 54.000 -0.023 0.000 0.892 683 D CB 0.342 41.136 40.800 -0.009 0.000 0.900 683 D HN 0.280 nan 8.370 nan 0.000 0.531 684 E N 0.170 120.242 120.200 -0.212 0.000 2.250 684 E HA 0.252 4.602 4.350 0.001 0.000 0.265 684 E C -0.119 176.152 176.600 -0.549 0.000 1.033 684 E CA -0.700 55.402 56.400 -0.497 0.000 0.888 684 E CB 0.874 30.024 29.700 -0.917 0.000 1.151 684 E HN -0.136 nan 8.360 nan 0.000 0.412 685 Q N 1.123 120.604 119.800 -0.531 0.000 2.430 685 Q HA 0.195 4.536 4.340 0.001 0.000 0.245 685 Q C -1.601 174.149 176.000 -0.417 0.000 1.021 685 Q CA -0.241 55.358 55.803 -0.339 0.000 0.867 685 Q CB 0.181 28.804 28.738 -0.191 0.000 1.210 685 Q HN 0.359 nan 8.270 nan 0.000 0.487 686 W N 3.268 124.553 121.300 -0.025 0.000 2.304 686 W HA 0.353 5.014 4.660 0.001 0.000 0.313 686 W C 0.518 177.034 176.519 -0.004 0.000 1.323 686 W CA -0.231 57.113 57.345 -0.002 0.000 1.223 686 W CB 0.891 30.369 29.460 0.030 0.000 1.237 686 W HN 0.571 nan 8.180 nan 0.000 0.535 687 T N -0.852 113.832 114.554 0.215 0.000 2.901 687 T HA 0.351 4.701 4.350 0.001 0.000 0.293 687 T C 0.480 175.273 174.700 0.156 0.000 1.084 687 T CA -1.116 61.068 62.100 0.140 0.000 1.008 687 T CB 2.165 71.078 68.868 0.075 0.000 1.170 687 T HN 0.488 nan 8.240 nan 0.000 0.509 688 K N 0.022 120.486 120.400 0.105 0.000 2.305 688 K HA 0.039 4.359 4.320 0.001 0.000 0.199 688 K C 0.264 176.911 176.600 0.079 0.000 1.047 688 K CA 1.035 57.373 56.287 0.085 0.000 0.976 688 K CB 0.045 32.575 32.500 0.050 0.000 0.765 688 K HN 0.788 nan 8.250 nan 0.000 0.474 689 D N -2.028 118.419 120.400 0.078 0.000 2.707 689 D HA -0.023 4.617 4.640 0.001 0.000 0.223 689 D C 0.542 176.899 176.300 0.095 0.000 1.208 689 D CA -0.165 53.879 54.000 0.072 0.000 1.081 689 D CB -0.090 40.737 40.800 0.045 0.000 1.216 689 D HN -0.054 nan 8.370 nan 0.000 0.633 690 T N -3.770 110.831 114.554 0.078 0.000 3.163 690 T HA 0.157 4.507 4.350 0.001 0.000 0.252 690 T C 1.076 175.816 174.700 0.067 0.000 1.056 690 T CA -0.005 62.150 62.100 0.091 0.000 0.947 690 T CB -0.723 68.189 68.868 0.074 0.000 1.016 690 T HN 0.269 nan 8.240 nan 0.000 0.554 691 T N 1.142 115.723 114.554 0.046 0.000 3.007 691 T HA 0.293 4.644 4.350 0.001 0.000 0.270 691 T C 1.219 175.923 174.700 0.006 0.000 1.107 691 T CA 1.029 63.143 62.100 0.023 0.000 1.118 691 T CB -0.163 68.715 68.868 0.016 0.000 0.889 691 T HN 0.727 nan 8.240 nan 0.000 0.506 692 G N 0.103 108.905 108.800 0.004 0.000 3.187 692 G HA2 0.435 4.395 3.960 0.001 0.000 0.175 692 G HA3 0.435 4.395 3.960 0.001 0.000 0.175 692 G C -1.074 173.781 174.900 -0.075 0.000 1.112 692 G CA -0.459 44.604 45.100 -0.061 0.000 0.821 692 G HN 0.091 nan 8.290 nan 0.000 0.636 693 T N 2.017 116.423 114.554 -0.248 0.000 2.743 693 T HA 0.283 4.633 4.350 0.001 0.000 0.293 693 T C 0.206 174.891 174.700 -0.026 0.000 0.945 693 T CA -0.356 61.529 62.100 -0.358 0.000 1.030 693 T CB 0.600 68.935 68.868 -0.888 0.000 0.912 693 T HN 0.407 nan 8.240 nan 0.000 0.483 694 N N 3.477 122.291 118.700 0.190 0.000 2.431 694 N HA -0.007 4.733 4.740 0.001 0.000 0.265 694 N C 1.017 176.767 175.510 0.401 0.000 1.184 694 N CA -0.378 52.858 53.050 0.311 0.000 0.943 694 N CB 0.630 39.320 38.487 0.338 0.000 1.080 694 N HN 0.432 nan 8.380 nan 0.000 0.477 695 L N 6.800 128.281 121.223 0.430 0.000 2.017 695 L HA -0.113 4.227 4.340 0.001 0.000 0.208 695 L C 1.896 178.851 176.870 0.142 0.000 1.073 695 L CA 1.714 56.737 54.840 0.305 0.000 0.745 695 L CB -1.031 41.114 42.059 0.144 0.000 0.894 695 L HN 0.663 nan 8.230 nan 0.000 0.432 696 F N -0.225 119.746 119.950 0.035 0.000 2.065 696 F HA -0.263 4.264 4.527 0.001 0.000 0.298 696 F C 2.052 177.839 175.800 -0.021 0.000 1.112 696 F CA 2.090 60.069 58.000 -0.035 0.000 1.212 696 F CB -0.642 38.310 39.000 -0.080 0.000 0.975 696 F HN 0.076 nan 8.300 nan 0.000 0.476 697 L N -0.324 120.684 121.223 -0.360 0.000 2.017 697 L HA -0.220 4.120 4.340 0.001 0.000 0.208 697 L C 2.419 179.231 176.870 -0.097 0.000 1.073 697 L CA 1.277 55.857 54.840 -0.434 0.000 0.745 697 L CB -0.873 41.168 42.059 -0.031 0.000 0.894 697 L HN 0.080 nan 8.230 nan 0.000 0.432 698 V N -0.051 119.943 119.914 0.134 0.000 2.343 698 V HA -0.271 3.849 4.120 0.001 0.000 0.247 698 V C 2.737 178.988 176.094 0.262 0.000 1.051 698 V CA 1.731 64.170 62.300 0.233 0.000 1.036 698 V CB -0.982 31.076 31.823 0.393 0.000 0.654 698 V HN 0.476 nan 8.190 nan 0.000 0.451 699 A N 0.192 123.136 122.820 0.206 0.000 1.902 699 A HA -0.121 4.200 4.320 0.001 0.000 0.217 699 A C 2.454 180.108 177.584 0.117 0.000 1.181 699 A CA 2.114 54.288 52.037 0.228 0.000 0.623 699 A CB -0.830 18.153 19.000 -0.028 0.000 0.818 699 A HN 0.569 nan 8.150 nan 0.000 0.443 700 A N -0.831 121.947 122.820 -0.071 0.000 1.908 700 A HA -0.220 4.100 4.320 0.001 0.000 0.218 700 A C 2.028 179.790 177.584 0.298 0.000 1.181 700 A CA 2.182 54.229 52.037 0.017 0.000 0.627 700 A CB -0.938 17.814 19.000 -0.413 0.000 0.818 700 A HN 0.831 nan 8.150 nan 0.000 0.445 701 H N -0.973 118.157 119.070 0.101 0.000 2.326 701 H HA -0.099 4.458 4.556 0.001 0.000 0.301 701 H C 2.053 177.390 175.328 0.014 0.000 1.081 701 H CA 1.838 57.949 56.048 0.105 0.000 1.334 701 H CB 0.002 29.811 29.762 0.077 0.000 1.385 701 H HN 0.362 nan 8.280 nan 0.000 0.504 702 E N 0.649 120.996 120.200 0.244 0.000 2.070 702 E HA -0.150 4.201 4.350 0.001 0.000 0.197 702 E C 2.278 178.919 176.600 0.068 0.000 1.004 702 E CA 1.454 57.947 56.400 0.156 0.000 0.805 702 E CB -0.306 29.433 29.700 0.064 0.000 0.744 702 E HN 0.636 nan 8.360 nan 0.000 0.451 703 I N -0.299 120.319 120.570 0.080 0.000 2.493 703 I HA -0.144 4.027 4.170 0.001 0.000 0.254 703 I C 2.221 178.182 176.117 -0.261 0.000 1.160 703 I CA 0.851 62.136 61.300 -0.024 0.000 1.445 703 I CB -0.419 37.579 38.000 -0.004 0.000 1.086 703 I HN 0.153 nan 8.210 nan 0.000 0.433 704 G N 0.597 109.187 108.800 -0.350 0.000 2.476 704 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 704 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 704 G C 1.492 176.219 174.900 -0.288 0.000 1.164 704 G CA 0.883 45.587 45.100 -0.659 0.000 0.768 704 G HN 0.347 nan 8.290 nan 0.000 0.560 705 H N 0.867 119.895 119.070 -0.070 0.000 2.319 705 H HA -0.026 4.531 4.556 0.001 0.000 0.299 705 H C 3.020 178.403 175.328 0.092 0.000 1.092 705 H CA 1.457 57.584 56.048 0.132 0.000 1.302 705 H CB -0.662 29.183 29.762 0.139 0.000 1.373 705 H HN 0.295 nan 8.280 nan 0.000 0.497 706 S N 0.392 116.188 115.700 0.160 0.000 2.442 706 S HA -0.038 4.432 4.470 0.001 0.000 0.236 706 S C 2.174 176.955 174.600 0.302 0.000 1.007 706 S CA 0.572 58.885 58.200 0.188 0.000 0.965 706 S CB -0.055 63.260 63.200 0.191 0.000 0.773 706 S HN 0.286 nan 8.310 nan 0.000 0.504 707 L N -0.259 121.069 121.223 0.175 0.000 2.585 707 L HA 0.291 4.631 4.340 0.001 0.000 0.226 707 L C 1.628 178.649 176.870 0.251 0.000 1.113 707 L CA 0.472 55.475 54.840 0.273 0.000 0.876 707 L CB 0.108 42.173 42.059 0.010 0.000 1.072 707 L HN 0.491 nan 8.230 nan 0.000 0.468 708 G N 0.116 109.032 108.800 0.193 0.000 2.227 708 G HA2 -0.152 3.808 3.960 0.001 0.000 0.168 708 G HA3 -0.152 3.808 3.960 0.001 0.000 0.168 708 G C -0.054 175.040 174.900 0.324 0.000 1.006 708 G CA -0.659 44.598 45.100 0.263 0.000 0.684 708 G HN 0.082 nan 8.290 nan 0.000 0.489 709 L N 1.119 122.470 121.223 0.214 0.000 2.289 709 L HA 0.728 5.068 4.340 0.001 0.000 0.285 709 L C 0.641 177.552 176.870 0.067 0.000 1.049 709 L CA -1.074 53.815 54.840 0.081 0.000 0.804 709 L CB 1.041 43.070 42.059 -0.050 0.000 1.195 709 L HN 0.093 nan 8.230 nan 0.000 0.428 710 F N 2.079 121.791 119.950 -0.398 0.000 2.363 710 F HA 0.366 4.894 4.527 0.001 0.000 0.332 710 F C 0.652 176.370 175.800 -0.136 0.000 1.039 710 F CA -0.852 56.782 58.000 -0.611 0.000 1.127 710 F CB 0.524 38.934 39.000 -0.984 0.000 1.701 710 F HN 0.342 nan 8.300 nan 0.000 0.532 711 H N 0.140 118.576 119.070 -1.058 0.000 2.683 711 H HA 0.320 4.876 4.556 0.001 0.000 0.339 711 H C -0.261 174.924 175.328 -0.239 0.000 1.081 711 H CA -0.234 55.461 56.048 -0.588 0.000 1.432 711 H CB 0.985 30.284 29.762 -0.771 0.000 1.462 711 H HN 0.400 nan 8.280 nan 0.000 0.557 712 S N 1.408 117.160 115.700 0.087 0.000 2.690 712 S HA 0.472 4.943 4.470 0.001 0.000 0.291 712 S C 0.922 175.642 174.600 0.200 0.000 1.138 712 S CA -0.226 58.062 58.200 0.147 0.000 1.013 712 S CB 1.287 64.614 63.200 0.210 0.000 1.053 712 S HN 0.753 nan 8.310 nan 0.000 0.539 713 A N 2.419 125.350 122.820 0.186 0.000 2.195 713 A HA 0.261 4.582 4.320 0.001 0.000 0.210 713 A C 0.876 178.587 177.584 0.212 0.000 1.165 713 A CA -0.146 52.028 52.037 0.229 0.000 0.806 713 A CB -0.597 18.473 19.000 0.118 0.000 0.847 713 A HN 0.862 nan 8.150 nan 0.000 0.482 714 N N 1.256 120.043 118.700 0.144 0.000 2.420 714 N HA 0.021 4.761 4.740 0.001 0.000 0.262 714 N C 1.315 176.728 175.510 -0.162 0.000 1.144 714 N CA 0.636 53.694 53.050 0.014 0.000 0.952 714 N CB 0.806 39.320 38.487 0.045 0.000 1.081 714 N HN 0.322 nan 8.380 nan 0.000 0.480 715 T N 1.054 115.368 114.554 -0.399 0.000 2.778 715 T HA -0.144 4.206 4.350 0.001 0.000 0.269 715 T C 0.961 175.485 174.700 -0.293 0.000 1.050 715 T CA 1.124 62.799 62.100 -0.709 0.000 1.137 715 T CB 0.008 68.619 68.868 -0.429 0.000 0.860 715 T HN 0.522 nan 8.240 nan 0.000 0.468 716 E N 1.441 121.561 120.200 -0.132 0.000 2.465 716 E HA 0.427 4.778 4.350 0.001 0.000 0.191 716 E C 0.645 177.256 176.600 0.018 0.000 1.053 716 E CA 0.026 56.400 56.400 -0.043 0.000 0.869 716 E CB 0.167 29.831 29.700 -0.060 0.000 0.977 716 E HN 0.736 nan 8.360 nan 0.000 0.483 717 A N 1.134 123.989 122.820 0.058 0.000 2.327 717 A HA 0.191 4.512 4.320 0.001 0.000 0.283 717 A C 1.126 178.831 177.584 0.203 0.000 1.127 717 A CA -0.413 51.700 52.037 0.125 0.000 0.810 717 A CB 0.561 19.659 19.000 0.162 0.000 1.066 717 A HN 0.183 nan 8.150 nan 0.000 0.492 718 L N 2.459 123.800 121.223 0.198 0.000 2.043 718 L HA -0.148 4.192 4.340 0.001 0.000 0.212 718 L C 1.788 178.875 176.870 0.363 0.000 1.075 718 L CA 2.054 57.062 54.840 0.280 0.000 0.752 718 L CB -0.418 41.794 42.059 0.255 0.000 0.891 718 L HN 0.689 nan 8.230 nan 0.000 0.432 719 M N -1.243 118.519 119.600 0.270 0.000 2.659 719 M HA -0.018 4.463 4.480 0.001 0.000 0.243 719 M C 0.122 176.583 176.300 0.269 0.000 1.111 719 M CA -0.108 55.299 55.300 0.179 0.000 1.070 719 M CB -1.711 30.930 32.600 0.068 0.000 1.525 719 M HN 0.216 nan 8.290 nan 0.000 0.517 720 Y N 4.285 124.662 120.300 0.129 0.000 2.497 720 Y HA 0.091 4.642 4.550 0.001 0.000 0.334 720 Y C -1.316 174.529 175.900 -0.092 0.000 1.199 720 Y CA -1.568 56.539 58.100 0.012 0.000 1.425 720 Y CB 0.562 39.029 38.460 0.012 0.000 1.291 720 Y HN 0.062 nan 8.280 nan 0.000 0.562 721 P HA 0.009 nan 4.420 nan 0.000 0.263 721 P C -0.878 176.054 177.300 -0.613 0.000 1.386 721 P CA 0.950 63.507 63.100 -0.905 0.000 0.797 721 P CB -0.045 31.042 31.700 -1.022 0.000 1.381 722 L N -0.308 120.655 121.223 -0.432 0.000 2.381 722 L HA 0.387 4.728 4.340 0.001 0.000 0.268 722 L C -0.587 176.195 176.870 -0.147 0.000 0.997 722 L CA -1.364 53.339 54.840 -0.228 0.000 0.818 722 L CB 2.457 44.428 42.059 -0.147 0.000 1.310 722 L HN -0.168 nan 8.230 nan 0.000 0.416 723 Y N 3.459 123.628 120.300 -0.219 0.000 2.594 723 Y HA 0.290 4.841 4.550 0.001 0.000 0.342 723 Y C 0.589 176.431 175.900 -0.097 0.000 1.010 723 Y CA -0.363 57.654 58.100 -0.138 0.000 1.270 723 Y CB -0.109 38.288 38.460 -0.104 0.000 1.125 723 Y HN 0.462 nan 8.280 nan 0.000 0.513 733 R N 6.013 125.854 120.500 -1.099 0.000 2.604 733 R HA 0.573 4.913 4.340 0.001 0.000 0.270 733 R C -1.608 174.151 176.300 -0.902 0.000 1.052 733 R CA -0.892 54.719 56.100 -0.815 0.000 0.902 733 R CB 1.933 32.029 30.300 -0.341 0.000 1.233 733 R HN 0.837 nan 8.270 nan 0.000 0.455 734 L N 2.879 123.742 121.223 -0.600 0.000 2.514 734 L HA 0.062 4.402 4.340 0.001 0.000 0.280 734 L C 0.762 177.487 176.870 -0.243 0.000 1.223 734 L CA 0.361 54.970 54.840 -0.385 0.000 0.864 734 L CB 0.887 42.760 42.059 -0.310 0.000 1.118 734 L HN 0.772 nan 8.230 nan 0.000 0.494 735 S N 1.613 117.226 115.700 -0.144 0.000 2.614 735 S HA 0.062 4.532 4.470 0.001 0.000 0.265 735 S C 0.559 175.139 174.600 -0.033 0.000 1.303 735 S CA -0.629 57.526 58.200 -0.075 0.000 1.000 735 S CB 1.577 64.764 63.200 -0.022 0.000 0.935 735 S HN 0.627 nan 8.310 nan 0.000 0.551 736 Q N 0.713 120.505 119.800 -0.012 0.000 2.124 736 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 736 Q C 1.530 177.558 176.000 0.047 0.000 0.977 736 Q CA 2.298 58.108 55.803 0.012 0.000 0.850 736 Q CB -0.772 27.977 28.738 0.017 0.000 0.901 736 Q HN 0.974 nan 8.270 nan 0.000 0.429 737 D N -0.484 119.964 120.400 0.081 0.000 2.104 737 D HA -0.181 4.460 4.640 0.001 0.000 0.194 737 D C 1.139 177.511 176.300 0.121 0.000 0.994 737 D CA 1.662 55.759 54.000 0.162 0.000 0.830 737 D CB -0.055 40.856 40.800 0.185 0.000 0.959 737 D HN 0.311 nan 8.370 nan 0.000 0.452 738 D N -0.067 120.397 120.400 0.106 0.000 2.117 738 D HA -0.129 4.511 4.640 0.001 0.000 0.197 738 D C 2.348 178.719 176.300 0.118 0.000 0.987 738 D CA 0.703 54.794 54.000 0.153 0.000 0.829 738 D CB -0.132 40.775 40.800 0.178 0.000 0.961 738 D HN 0.405 nan 8.370 nan 0.000 0.460 739 I N 1.410 122.012 120.570 0.053 0.000 2.179 739 I HA -0.285 3.886 4.170 0.001 0.000 0.242 739 I C 1.965 178.066 176.117 -0.027 0.000 1.088 739 I CA 1.140 62.467 61.300 0.045 0.000 1.357 739 I CB -0.386 37.623 38.000 0.015 0.000 1.051 739 I HN -0.015 nan 8.210 nan 0.000 0.409 740 N N 0.568 119.213 118.700 -0.092 0.000 2.120 740 N HA -0.142 4.598 4.740 0.001 0.000 0.188 740 N C 1.982 177.133 175.510 -0.599 0.000 1.024 740 N CA 1.106 54.038 53.050 -0.197 0.000 0.852 740 N CB -0.345 38.120 38.487 -0.037 0.000 1.003 740 N HN 0.420 nan 8.380 nan 0.000 0.424 741 G N 1.446 109.673 108.800 -0.954 0.000 2.453 741 G HA2 -0.236 3.724 3.960 0.001 0.000 0.215 741 G HA3 -0.236 3.724 3.960 0.001 0.000 0.215 741 G C 1.475 176.099 174.900 -0.461 0.000 1.201 741 G CA 0.481 44.798 45.100 -1.304 0.000 0.784 741 G HN 0.180 nan 8.290 nan 0.000 0.545 742 I N 0.597 121.087 120.570 -0.133 0.000 2.394 742 I HA -0.074 4.096 4.170 0.001 0.000 0.251 742 I C 2.788 178.955 176.117 0.083 0.000 1.136 742 I CA 1.152 62.489 61.300 0.061 0.000 1.425 742 I CB -0.128 38.040 38.000 0.279 0.000 1.079 742 I HN 0.243 nan 8.210 nan 0.000 0.425 743 Q N -0.622 119.186 119.800 0.013 0.000 2.230 743 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 743 Q C 2.285 178.268 176.000 -0.028 0.000 0.963 743 Q CA 1.444 57.267 55.803 0.033 0.000 0.866 743 Q CB -0.169 28.586 28.738 0.028 0.000 0.931 743 Q HN 0.665 nan 8.270 nan 0.000 0.452 744 S N -0.003 115.632 115.700 -0.109 0.000 2.442 744 S HA -0.108 4.363 4.470 0.001 0.000 0.236 744 S C 1.677 176.210 174.600 -0.112 0.000 1.007 744 S CA 0.769 58.923 58.200 -0.076 0.000 0.965 744 S CB -0.016 63.153 63.200 -0.052 0.000 0.773 744 S HN 0.141 nan 8.310 nan 0.000 0.504 745 L N -0.684 120.412 121.223 -0.212 0.000 2.200 745 L HA 0.340 4.681 4.340 0.001 0.000 0.200 745 L C 1.654 178.171 176.870 -0.589 0.000 1.072 745 L CA 1.351 55.901 54.840 -0.483 0.000 0.787 745 L CB -0.822 40.776 42.059 -0.768 0.000 0.957 745 L HN 0.353 nan 8.230 nan 0.000 0.459 746 Y N -1.050 119.270 120.300 0.033 0.000 2.500 746 Y HA 0.565 5.115 4.550 0.001 0.000 0.246 746 Y C 1.368 177.289 175.900 0.036 0.000 1.146 746 Y CA -0.073 58.053 58.100 0.042 0.000 1.230 746 Y CB 0.196 38.689 38.460 0.055 0.000 1.214 746 Y HN 0.122 nan 8.280 nan 0.000 0.526 747 G N 1.913 110.787 108.800 0.123 0.000 2.860 747 G HA2 -0.212 3.748 3.960 0.001 0.000 0.553 747 G HA3 -0.212 3.748 3.960 0.001 0.000 0.553 747 G C -2.840 172.126 174.900 0.109 0.000 1.439 747 G CA -0.835 44.321 45.100 0.093 0.000 0.879 747 G HN 0.047 nan 8.290 nan 0.000 0.545 748 P HA 0.407 nan 4.420 nan 0.000 0.279 748 P C -2.680 174.662 177.300 0.070 0.000 1.276 748 P CA -1.338 61.806 63.100 0.074 0.000 0.801 748 P CB 0.402 32.134 31.700 0.053 0.000 1.127 749 P HA 0.112 nan 4.420 nan 0.000 0.268 749 P C -1.576 175.750 177.300 0.042 0.000 1.205 749 P CA -1.220 61.912 63.100 0.053 0.000 0.771 749 P CB -0.636 31.094 31.700 0.049 0.000 0.858 750 P HA -0.140 nan 4.420 nan 0.000 0.223 750 P C 0.312 177.628 177.300 0.025 0.000 1.151 750 P CA 1.362 64.480 63.100 0.030 0.000 0.787 750 P CB -0.003 31.713 31.700 0.026 0.000 0.788 751 D N -1.541 118.874 120.400 0.026 0.000 2.342 751 D HA 0.088 4.728 4.640 0.001 0.000 0.221 751 D C 0.269 176.582 176.300 0.022 0.000 1.101 751 D CA -0.336 53.678 54.000 0.022 0.000 0.837 751 D CB -0.266 40.547 40.800 0.021 0.000 0.938 751 D HN -0.080 nan 8.370 nan 0.000 0.508 752 S N 0.947 116.662 115.700 0.025 0.000 2.472 752 S HA 0.588 5.058 4.470 0.001 0.000 0.303 752 S C -2.493 172.120 174.600 0.022 0.000 1.099 752 S CA -1.175 57.039 58.200 0.024 0.000 1.077 752 S CB 1.029 64.246 63.200 0.028 0.000 1.031 752 S HN 0.054 nan 8.310 nan 0.000 0.487 753 P HA 0.496 nan 4.420 nan 0.000 0.281 753 P C -1.190 176.120 177.300 0.017 0.000 1.264 753 P CA -0.488 62.622 63.100 0.016 0.000 0.824 753 P CB 0.809 32.517 31.700 0.013 0.000 1.092 754 E N 0.187 120.397 120.200 0.017 0.000 2.183 754 E HA 0.374 4.724 4.350 0.001 0.000 0.271 754 E C -0.177 176.431 176.600 0.014 0.000 0.919 754 E CA -0.524 55.886 56.400 0.017 0.000 0.781 754 E CB 0.961 30.673 29.700 0.019 0.000 1.140 754 E HN 0.534 nan 8.360 nan 0.000 0.402 755 T N 0.000 114.561 114.554 0.012 0.000 3.816 755 T HA 0.000 4.350 4.350 0.001 0.000 0.228 755 T CA 0.000 62.106 62.100 0.010 0.000 1.349 755 T CB 0.000 68.872 68.868 0.007 0.000 0.612 755 T HN 0.000 nan 8.240 nan 0.000 0.658