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 2bt4_1_D DATA FIRST_RESID 602 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 602 R HA 0.000 nan 4.340 nan 0.000 0.208 602 R C 0.000 176.309 176.300 0.015 0.000 0.893 602 R CA 0.000 56.108 56.100 0.013 0.000 0.921 602 R CB 0.000 30.307 30.300 0.012 0.000 0.687 603 S N 0.541 116.248 115.700 0.011 0.000 2.713 603 S HA 0.341 4.808 4.470 -0.005 0.000 0.283 603 S C 0.921 175.530 174.600 0.016 0.000 1.161 603 S CA -0.821 57.387 58.200 0.014 0.000 0.999 603 S CB 1.234 64.441 63.200 0.011 0.000 1.039 603 S HN 0.534 nan 8.310 nan 0.000 0.548 604 L N 1.207 122.444 121.223 0.023 0.000 2.127 604 L HA 0.024 4.360 4.340 -0.005 0.000 0.211 604 L C 2.758 179.640 176.870 0.021 0.000 1.089 604 L CA 2.143 57.000 54.840 0.029 0.000 0.757 604 L CB -1.247 40.838 42.059 0.043 0.000 0.899 604 L HN 0.981 nan 8.230 nan 0.000 0.434 605 A N -0.993 121.837 122.820 0.017 0.000 1.969 605 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 605 A C 2.021 179.605 177.584 -0.000 0.000 1.169 605 A CA 1.704 53.747 52.037 0.010 0.000 0.635 605 A CB -0.403 18.603 19.000 0.010 0.000 0.810 605 A HN 0.499 nan 8.150 nan 0.000 0.445 606 N N -0.696 118.001 118.700 -0.004 0.000 2.405 606 N HA 0.306 5.043 4.740 -0.005 0.000 0.175 606 N C 0.144 175.634 175.510 -0.033 0.000 1.051 606 N CA 1.038 54.079 53.050 -0.015 0.000 0.899 606 N CB 0.405 38.886 38.487 -0.011 0.000 1.000 606 N HN 0.479 nan 8.380 nan 0.000 0.451 607 A N 0.561 123.359 122.820 -0.036 0.000 2.604 607 A HA 0.567 4.884 4.320 -0.005 0.000 0.295 607 A C -2.827 174.720 177.584 -0.062 0.000 1.067 607 A CA -1.099 50.890 52.037 -0.080 0.000 0.683 607 A CB 1.504 20.450 19.000 -0.091 0.000 1.281 607 A HN -0.188 nan 8.150 nan 0.000 0.407 608 P HA 0.386 nan 4.420 nan 0.000 0.272 608 P C -0.539 176.820 177.300 0.098 0.000 1.223 608 P CA 0.031 63.125 63.100 -0.011 0.000 0.784 608 P CB 0.437 32.126 31.700 -0.019 0.000 0.923 609 I N 1.939 122.584 120.570 0.125 0.000 2.441 609 I HA 0.150 4.317 4.170 -0.005 0.000 0.287 609 I C 1.031 177.255 176.117 0.178 0.000 1.049 609 I CA -0.482 60.904 61.300 0.145 0.000 1.381 609 I CB 0.456 38.521 38.000 0.108 0.000 1.409 609 I HN 0.272 nan 8.210 nan 0.000 0.523 610 M N 8.324 128.004 119.600 0.134 0.000 2.146 610 M HA 0.417 4.894 4.480 -0.005 0.000 0.357 610 M C -0.884 175.395 176.300 -0.035 0.000 1.261 610 M CA 0.419 55.702 55.300 -0.030 0.000 1.106 610 M CB 0.286 32.711 32.600 -0.293 0.000 1.612 610 M HN 0.349 nan 8.290 nan 0.000 0.470 611 I N 7.098 127.630 120.570 -0.063 0.000 2.382 611 I HA 0.334 4.500 4.170 -0.005 0.000 0.285 611 I C -1.174 174.778 176.117 -0.274 0.000 1.007 611 I CA -0.434 60.806 61.300 -0.100 0.000 1.142 611 I CB 0.795 38.801 38.000 0.010 0.000 1.289 611 I HN 0.594 nan 8.210 nan 0.000 0.453 612 L N 6.621 127.746 121.223 -0.163 0.000 2.317 612 L HA 0.550 4.887 4.340 -0.005 0.000 0.281 612 L C -0.370 176.450 176.870 -0.084 0.000 1.024 612 L CA -0.621 54.154 54.840 -0.109 0.000 0.810 612 L CB 1.415 43.485 42.059 0.019 0.000 1.240 612 L HN 0.568 nan 8.230 nan 0.000 0.427 613 N N 1.724 120.385 118.700 -0.065 0.000 2.314 613 N HA 0.394 5.131 4.740 -0.005 0.000 0.294 613 N C -0.124 175.426 175.510 0.066 0.000 1.029 613 N CA -0.291 52.755 53.050 -0.007 0.000 0.845 613 N CB 2.775 41.226 38.487 -0.060 0.000 1.321 613 N HN 0.761 nan 8.380 nan 0.000 0.481 614 G N 1.456 110.290 108.800 0.057 0.000 2.508 614 G HA2 0.341 4.298 3.960 -0.005 0.000 0.278 614 G HA3 0.341 4.298 3.960 -0.005 0.000 0.278 614 G C -2.488 172.400 174.900 -0.021 0.000 1.389 614 G CA -0.839 44.292 45.100 0.051 0.000 1.050 614 G HN 0.274 nan 8.290 nan 0.000 0.522 615 P HA 0.050 nan 4.420 nan 0.000 0.269 615 P C -0.128 177.100 177.300 -0.121 0.000 1.209 615 P CA 0.134 63.138 63.100 -0.161 0.000 0.776 615 P CB 0.792 32.281 31.700 -0.352 0.000 0.876 616 N N -0.211 118.440 118.700 -0.082 0.000 2.967 616 N HA -0.174 4.563 4.740 -0.005 0.000 0.218 616 N C 1.112 176.586 175.510 -0.060 0.000 0.870 616 N CA 0.961 53.968 53.050 -0.071 0.000 1.030 616 N CB -1.704 36.729 38.487 -0.090 0.000 1.027 616 N HN 0.387 nan 8.380 nan 0.000 0.603 617 L N 2.185 123.384 121.223 -0.039 0.000 2.362 617 L HA -0.090 4.247 4.340 -0.005 0.000 0.219 617 L C 2.155 179.028 176.870 0.006 0.000 1.134 617 L CA 1.271 56.099 54.840 -0.020 0.000 0.807 617 L CB -0.445 41.629 42.059 0.026 0.000 0.927 617 L HN 0.360 nan 8.230 nan 0.000 0.447 618 N N 1.028 119.739 118.700 0.017 0.000 2.348 618 N HA -0.225 4.512 4.740 -0.005 0.000 0.185 618 N C 1.393 176.907 175.510 0.007 0.000 1.019 618 N CA 1.400 54.468 53.050 0.030 0.000 0.880 618 N CB -0.402 38.109 38.487 0.039 0.000 0.965 618 N HN 0.426 nan 8.380 nan 0.000 0.437 619 L N 0.333 121.546 121.223 -0.018 0.000 2.653 619 L HA 0.269 4.606 4.340 -0.005 0.000 0.231 619 L C 0.469 177.315 176.870 -0.039 0.000 1.153 619 L CA -0.704 54.121 54.840 -0.026 0.000 0.933 619 L CB -0.178 41.861 42.059 -0.033 0.000 1.175 619 L HN 0.051 nan 8.230 nan 0.000 0.473 620 L N 1.248 122.446 121.223 -0.041 0.000 2.559 620 L HA 0.199 4.536 4.340 -0.005 0.000 0.282 620 L C 1.212 178.074 176.870 -0.012 0.000 1.232 620 L CA 1.588 56.402 54.840 -0.043 0.000 0.885 620 L CB 0.413 42.463 42.059 -0.014 0.000 1.131 620 L HN 0.350 nan 8.230 nan 0.000 0.498 621 G N 2.502 111.306 108.800 0.006 0.000 2.234 621 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.235 621 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.235 621 G C 0.821 175.733 174.900 0.020 0.000 0.997 621 G CA 0.459 45.572 45.100 0.022 0.000 0.623 621 G HN 0.650 nan 8.290 nan 0.000 0.514 622 Q N -0.027 119.777 119.800 0.008 0.000 2.424 622 Q HA 0.205 4.542 4.340 -0.005 0.000 0.204 622 Q C 1.224 177.235 176.000 0.019 0.000 0.933 622 Q CA 1.085 56.893 55.803 0.009 0.000 0.929 622 Q CB 0.282 29.020 28.738 -0.000 0.000 1.037 622 Q HN 0.838 nan 8.270 nan 0.000 0.511 623 R N -1.958 118.561 120.500 0.032 0.000 2.728 623 R HA 0.219 4.556 4.340 -0.005 0.000 0.274 623 R C -1.101 175.264 176.300 0.108 0.000 1.030 623 R CA -0.937 55.195 56.100 0.053 0.000 0.876 623 R CB 0.469 30.793 30.300 0.039 0.000 1.259 623 R HN -0.162 nan 8.270 nan 0.000 0.468 624 Q N -0.450 119.421 119.800 0.118 0.000 2.435 624 Q HA -0.117 4.220 4.340 -0.005 0.000 0.312 624 Q C -1.472 174.631 176.000 0.172 0.000 1.333 624 Q CA 0.584 56.486 55.803 0.164 0.000 0.883 624 Q CB -0.851 28.058 28.738 0.284 0.000 1.170 624 Q HN 0.562 nan 8.270 nan 0.000 0.443 625 P HA -0.183 nan 4.420 nan 0.000 0.221 625 P C 0.559 177.887 177.300 0.047 0.000 1.145 625 P CA 1.456 64.609 63.100 0.088 0.000 0.795 625 P CB 0.185 31.918 31.700 0.055 0.000 0.775 626 E N -0.573 119.638 120.200 0.020 0.000 2.347 626 E HA -0.031 4.316 4.350 -0.005 0.000 0.196 626 E C 2.012 178.570 176.600 -0.070 0.000 1.008 626 E CA 0.770 57.161 56.400 -0.016 0.000 0.852 626 E CB -0.758 28.933 29.700 -0.015 0.000 0.783 626 E HN 0.352 nan 8.360 nan 0.000 0.505 627 I N -1.461 119.032 120.570 -0.128 0.000 3.039 627 I HA -0.009 4.158 4.170 -0.005 0.000 0.270 627 I C 1.020 176.866 176.117 -0.452 0.000 1.150 627 I CA 0.560 61.644 61.300 -0.361 0.000 1.448 627 I CB 0.255 37.900 38.000 -0.592 0.000 1.197 627 I HN 0.027 nan 8.210 nan 0.000 0.450 628 Y N 0.972 121.288 120.300 0.026 0.000 2.445 628 Y HA 0.453 5.000 4.550 -0.006 0.000 0.247 628 Y C 1.212 177.134 175.900 0.036 0.000 1.129 628 Y CA 0.203 58.326 58.100 0.038 0.000 1.251 628 Y CB 0.684 39.169 38.460 0.042 0.000 1.176 628 Y HN 0.178 nan 8.280 nan 0.000 0.522 629 G N 0.192 109.079 108.800 0.143 0.000 2.757 629 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.638 629 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.638 629 G C 0.378 175.331 174.900 0.088 0.000 1.344 629 G CA -0.089 45.067 45.100 0.093 0.000 0.855 629 G HN 0.071 nan 8.290 nan 0.000 0.537 630 S N 0.206 115.938 115.700 0.053 0.000 2.559 630 S HA 0.225 4.692 4.470 -0.005 0.000 0.226 630 S C 0.429 175.043 174.600 0.023 0.000 1.000 630 S CA 0.182 58.405 58.200 0.038 0.000 0.948 630 S CB 0.116 63.331 63.200 0.025 0.000 0.870 630 S HN 0.596 nan 8.310 nan 0.000 0.497 631 D N 3.276 123.689 120.400 0.022 0.000 2.372 631 D HA 0.176 4.813 4.640 -0.005 0.000 0.243 631 D C 0.778 177.077 176.300 -0.002 0.000 1.121 631 D CA 0.448 54.448 54.000 -0.000 0.000 0.898 631 D CB 1.099 41.893 40.800 -0.011 0.000 1.202 631 D HN 0.304 nan 8.370 nan 0.000 0.428 632 T N -1.119 113.421 114.554 -0.022 0.000 2.862 632 T HA 0.174 4.521 4.350 -0.005 0.000 0.276 632 T C 1.200 175.873 174.700 -0.045 0.000 0.974 632 T CA -0.794 61.291 62.100 -0.024 0.000 0.966 632 T CB 0.831 69.683 68.868 -0.027 0.000 1.072 632 T HN 0.096 nan 8.240 nan 0.000 0.538 633 L N 0.987 122.194 121.223 -0.026 0.000 2.141 633 L HA 0.200 4.537 4.340 -0.005 0.000 0.209 633 L C 2.779 179.576 176.870 -0.122 0.000 1.094 633 L CA 2.053 56.885 54.840 -0.014 0.000 0.763 633 L CB -1.535 40.572 42.059 0.080 0.000 0.908 633 L HN 0.942 nan 8.230 nan 0.000 0.437 634 A N -0.962 121.788 122.820 -0.116 0.000 1.933 634 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 634 A C 1.956 179.409 177.584 -0.219 0.000 1.175 634 A CA 1.807 53.736 52.037 -0.181 0.000 0.628 634 A CB -0.622 18.314 19.000 -0.106 0.000 0.814 634 A HN 0.482 nan 8.150 nan 0.000 0.444 635 D N -0.186 120.119 120.400 -0.157 0.000 2.144 635 D HA -0.092 4.545 4.640 -0.005 0.000 0.200 635 D C 2.082 178.263 176.300 -0.199 0.000 0.978 635 D CA 1.360 55.273 54.000 -0.145 0.000 0.833 635 D CB -0.403 40.344 40.800 -0.089 0.000 0.961 635 D HN 0.242 nan 8.370 nan 0.000 0.470 636 V N 1.250 121.018 119.914 -0.243 0.000 2.295 636 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 636 V C 2.519 178.320 176.094 -0.489 0.000 1.049 636 V CA 1.895 63.999 62.300 -0.327 0.000 1.024 636 V CB -0.513 31.092 31.823 -0.364 0.000 0.648 636 V HN 0.223 nan 8.190 nan 0.000 0.447 637 E N 0.460 120.148 120.200 -0.854 0.000 2.085 637 E HA -0.266 4.080 4.350 -0.005 0.000 0.194 637 E C 2.179 178.475 176.600 -0.506 0.000 0.994 637 E CA 1.630 57.301 56.400 -1.214 0.000 0.801 637 E CB -0.285 28.585 29.700 -1.382 0.000 0.743 637 E HN 0.562 nan 8.360 nan 0.000 0.453 638 A N 1.078 123.692 122.820 -0.344 0.000 1.933 638 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 638 A C 2.243 179.744 177.584 -0.139 0.000 1.175 638 A CA 0.936 52.854 52.037 -0.198 0.000 0.628 638 A CB -0.592 18.318 19.000 -0.151 0.000 0.814 638 A HN 0.387 nan 8.150 nan 0.000 0.444 639 L N -0.688 120.450 121.223 -0.142 0.000 2.046 639 L HA -0.246 4.090 4.340 -0.005 0.000 0.208 639 L C 2.617 179.465 176.870 -0.037 0.000 1.077 639 L CA 1.537 56.330 54.840 -0.078 0.000 0.747 639 L CB -0.461 41.551 42.059 -0.077 0.000 0.896 639 L HN 0.536 nan 8.230 nan 0.000 0.432 640 C N -1.467 117.803 119.300 -0.050 0.000 2.446 640 C HA -0.109 4.348 4.460 -0.005 0.000 0.277 640 C C 2.755 177.765 174.990 0.033 0.000 1.275 640 C CA 0.200 59.244 59.018 0.042 0.000 1.727 640 C CB -0.503 27.310 27.740 0.122 0.000 2.010 640 C HN 0.349 nan 8.230 nan 0.000 0.486 641 V N 1.217 121.116 119.914 -0.025 0.000 2.287 641 V HA -0.275 3.842 4.120 -0.005 0.000 0.248 641 V C 2.462 178.556 176.094 -0.000 0.000 1.053 641 V CA 1.990 64.281 62.300 -0.015 0.000 1.027 641 V CB -0.556 31.235 31.823 -0.053 0.000 0.646 641 V HN 0.592 nan 8.190 nan 0.000 0.447 642 K N -0.252 120.141 120.400 -0.012 0.000 2.103 642 K HA -0.003 4.314 4.320 -0.005 0.000 0.204 642 K C 2.327 178.935 176.600 0.014 0.000 1.052 642 K CA 1.202 57.483 56.287 -0.009 0.000 0.945 642 K CB -0.369 32.119 32.500 -0.021 0.000 0.722 642 K HN 0.459 nan 8.250 nan 0.000 0.443 643 A N 1.686 124.536 122.820 0.051 0.000 1.883 643 A HA -0.159 4.157 4.320 -0.005 0.000 0.217 643 A C 2.377 180.077 177.584 0.193 0.000 1.186 643 A CA 2.009 54.122 52.037 0.127 0.000 0.624 643 A CB -0.719 18.373 19.000 0.153 0.000 0.822 643 A HN 0.333 nan 8.150 nan 0.000 0.444 644 A N -0.304 122.600 122.820 0.141 0.000 1.898 644 A HA 0.212 4.529 4.320 -0.005 0.000 0.216 644 A C 2.487 180.132 177.584 0.102 0.000 1.181 644 A CA 1.938 54.065 52.037 0.150 0.000 0.620 644 A CB -0.976 18.087 19.000 0.106 0.000 0.819 644 A HN 1.083 nan 8.150 nan 0.000 0.442 645 A N -0.105 122.740 122.820 0.042 0.000 1.972 645 A HA 0.180 4.496 4.320 -0.005 0.000 0.219 645 A C 2.377 179.934 177.584 -0.046 0.000 1.169 645 A CA 1.811 53.849 52.037 0.003 0.000 0.635 645 A CB -0.861 18.132 19.000 -0.012 0.000 0.810 645 A HN 1.086 nan 8.150 nan 0.000 0.446 646 A N -1.526 121.228 122.820 -0.111 0.000 2.125 646 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 646 A C 1.542 178.808 177.584 -0.530 0.000 1.156 646 A CA 1.338 53.187 52.037 -0.312 0.000 0.671 646 A CB -0.574 18.193 19.000 -0.390 0.000 0.794 646 A HN 0.687 nan 8.150 nan 0.000 0.459 647 H N -2.052 117.033 119.070 0.025 0.000 2.785 647 H HA 0.315 4.867 4.556 -0.005 0.000 0.268 647 H C 1.259 176.599 175.328 0.020 0.000 1.153 647 H CA 0.360 56.424 56.048 0.025 0.000 1.111 647 H CB 0.206 29.988 29.762 0.034 0.000 1.633 647 H HN 0.586 nan 8.280 nan 0.000 0.576 648 G N 1.070 109.913 108.800 0.072 0.000 2.149 648 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.235 648 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.235 648 G C 0.498 175.428 174.900 0.050 0.000 1.018 648 G CA 0.184 45.311 45.100 0.046 0.000 0.728 648 G HN 0.739 nan 8.290 nan 0.000 0.508 649 G N -1.493 107.346 108.800 0.066 0.000 3.013 649 G HA2 1.018 4.974 3.960 -0.005 0.000 0.278 649 G HA3 1.018 4.974 3.960 -0.005 0.000 0.278 649 G C -0.148 174.780 174.900 0.048 0.000 1.353 649 G CA 0.578 45.712 45.100 0.057 0.000 1.043 649 G HN 1.377 nan 8.290 nan 0.000 0.523 650 T N -3.037 111.543 114.554 0.044 0.000 2.865 650 T HA 0.753 5.100 4.350 -0.005 0.000 0.294 650 T C -0.492 174.244 174.700 0.060 0.000 1.119 650 T CA -0.374 61.749 62.100 0.039 0.000 1.007 650 T CB 1.356 70.234 68.868 0.017 0.000 1.225 650 T HN 1.589 nan 8.240 nan 0.000 0.515 651 V N -1.639 118.315 119.914 0.067 0.000 2.914 651 V HA 0.835 4.952 4.120 -0.005 0.000 0.314 651 V C -1.592 174.564 176.094 0.103 0.000 1.084 651 V CA -0.860 61.503 62.300 0.105 0.000 0.963 651 V CB 2.004 33.910 31.823 0.138 0.000 1.025 651 V HN 1.023 nan 8.190 nan 0.000 0.432 652 D N 2.330 122.807 120.400 0.129 0.000 2.454 652 D HA 0.371 5.008 4.640 -0.005 0.000 0.247 652 D C -1.468 174.871 176.300 0.064 0.000 1.129 652 D CA -0.248 53.810 54.000 0.098 0.000 0.877 652 D CB 1.182 42.085 40.800 0.172 0.000 1.082 652 D HN 0.602 nan 8.370 nan 0.000 0.537 653 F N 3.997 123.901 119.950 -0.076 0.000 2.415 653 F HA 0.526 5.050 4.527 -0.005 0.000 0.348 653 F C -0.135 175.582 175.800 -0.140 0.000 1.119 653 F CA -0.460 57.489 58.000 -0.085 0.000 1.069 653 F CB 0.629 39.590 39.000 -0.064 0.000 1.124 653 F HN 0.148 nan 8.300 nan 0.000 0.472 654 R N 4.194 124.487 120.500 -0.346 0.000 2.774 654 R HA 0.421 4.758 4.340 -0.005 0.000 0.272 654 R C -1.601 174.605 176.300 -0.156 0.000 1.000 654 R CA -1.185 54.732 56.100 -0.305 0.000 0.906 654 R CB 2.364 32.197 30.300 -0.778 0.000 1.227 654 R HN 0.520 nan 8.270 nan 0.000 0.468 655 Q N 1.369 121.236 119.800 0.112 0.000 2.345 655 Q HA 0.483 4.820 4.340 -0.005 0.000 0.275 655 Q C -1.785 174.450 176.000 0.392 0.000 1.063 655 Q CA -0.266 55.667 55.803 0.216 0.000 0.819 655 Q CB 2.747 31.569 28.738 0.139 0.000 1.356 655 Q HN 0.627 nan 8.270 nan 0.000 0.418 656 S N 2.349 118.229 115.700 0.300 0.000 2.556 656 S HA 0.474 4.941 4.470 -0.005 0.000 0.271 656 S C -0.455 174.219 174.600 0.123 0.000 1.135 656 S CA -0.481 57.835 58.200 0.194 0.000 0.858 656 S CB 1.018 64.189 63.200 -0.047 0.000 1.114 656 S HN 0.684 nan 8.310 nan 0.000 0.468 657 N N 1.523 120.277 118.700 0.091 0.000 2.336 657 N HA 0.100 4.837 4.740 -0.005 0.000 0.189 657 N C -0.541 174.937 175.510 -0.053 0.000 1.113 657 N CA 0.362 53.389 53.050 -0.038 0.000 0.858 657 N CB -0.012 38.387 38.487 -0.146 0.000 0.970 657 N HN 0.587 nan 8.380 nan 0.000 0.471 658 H N 0.617 119.723 119.070 0.060 0.000 2.556 658 H HA 0.099 4.652 4.556 -0.005 0.000 0.310 658 H C 0.852 176.113 175.328 -0.112 0.000 1.057 658 H CA -0.209 55.831 56.048 -0.014 0.000 1.264 658 H CB 2.155 31.840 29.762 -0.128 0.000 1.404 658 H HN 0.201 nan 8.280 nan 0.000 0.462 659 E N 3.327 123.415 120.200 -0.186 0.000 2.070 659 E HA -0.158 4.189 4.350 -0.005 0.000 0.197 659 E C 2.017 178.430 176.600 -0.312 0.000 1.004 659 E CA 1.386 57.471 56.400 -0.526 0.000 0.805 659 E CB -0.122 29.061 29.700 -0.863 0.000 0.744 659 E HN 0.902 nan 8.360 nan 0.000 0.451 660 G N 0.481 109.144 108.800 -0.228 0.000 2.432 660 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.219 660 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.219 660 G C 1.408 176.125 174.900 -0.305 0.000 1.135 660 G CA 0.862 45.827 45.100 -0.226 0.000 0.767 660 G HN 0.399 nan 8.290 nan 0.000 0.550 661 E N -0.046 119.936 120.200 -0.364 0.000 2.072 661 E HA -0.026 4.321 4.350 -0.005 0.000 0.191 661 E C 2.480 178.565 176.600 -0.857 0.000 0.985 661 E CA 0.397 56.391 56.400 -0.676 0.000 0.801 661 E CB -0.178 29.041 29.700 -0.803 0.000 0.750 661 E HN 0.454 nan 8.360 nan 0.000 0.452 662 L N 0.195 121.095 121.223 -0.538 0.000 2.083 662 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 662 L C 2.473 179.220 176.870 -0.205 0.000 1.083 662 L CA 0.687 55.368 54.840 -0.264 0.000 0.752 662 L CB -0.398 41.605 42.059 -0.092 0.000 0.899 662 L HN 0.107 nan 8.230 nan 0.000 0.433 663 V N -0.267 119.476 119.914 -0.286 0.000 2.295 663 V HA -0.285 3.832 4.120 -0.005 0.000 0.246 663 V C 2.141 177.932 176.094 -0.505 0.000 1.049 663 V CA 1.918 63.999 62.300 -0.366 0.000 1.024 663 V CB -0.540 31.072 31.823 -0.353 0.000 0.648 663 V HN 0.417 nan 8.190 nan 0.000 0.447 664 D N -0.905 119.266 120.400 -0.382 0.000 2.123 664 D HA -0.185 4.452 4.640 -0.005 0.000 0.196 664 D C 1.949 178.258 176.300 0.015 0.000 0.992 664 D CA 1.223 55.091 54.000 -0.219 0.000 0.833 664 D CB -0.267 40.422 40.800 -0.185 0.000 0.954 664 D HN 0.516 nan 8.370 nan 0.000 0.455 665 W N 1.000 122.225 121.300 -0.125 0.000 2.388 665 W HA 0.061 4.718 4.660 -0.005 0.000 0.294 665 W C 2.330 178.781 176.519 -0.114 0.000 1.212 665 W CA -0.065 57.219 57.345 -0.102 0.000 1.271 665 W CB -1.055 28.344 29.460 -0.101 0.000 1.126 665 W HN 0.033 nan 8.180 nan 0.000 0.535 666 I N -0.894 119.729 120.570 0.088 0.000 2.286 666 I HA -0.318 3.849 4.170 -0.005 0.000 0.248 666 I C 2.247 178.440 176.117 0.127 0.000 1.115 666 I CA 1.501 62.826 61.300 0.042 0.000 1.392 666 I CB -0.704 37.291 38.000 -0.009 0.000 1.065 666 I HN 0.053 nan 8.210 nan 0.000 0.418 667 H N -0.156 118.943 119.070 0.048 0.000 2.387 667 H HA -0.201 4.351 4.556 -0.006 0.000 0.299 667 H C 2.222 177.585 175.328 0.059 0.000 1.090 667 H CA 1.226 57.299 56.048 0.042 0.000 1.332 667 H CB 0.101 29.883 29.762 0.033 0.000 1.386 667 H HN 0.404 nan 8.280 nan 0.000 0.516 668 E N 1.178 121.498 120.200 0.201 0.000 2.051 668 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 668 E C 2.454 179.142 176.600 0.147 0.000 0.991 668 E CA 0.849 57.344 56.400 0.159 0.000 0.799 668 E CB -0.062 29.728 29.700 0.151 0.000 0.748 668 E HN 0.433 nan 8.360 nan 0.000 0.449 669 A N 1.711 124.546 122.820 0.024 0.000 1.940 669 A HA -0.234 4.082 4.320 -0.005 0.000 0.219 669 A C 2.233 179.896 177.584 0.132 0.000 1.176 669 A CA 1.709 53.738 52.037 -0.014 0.000 0.631 669 A CB -0.708 18.198 19.000 -0.156 0.000 0.814 669 A HN 0.310 nan 8.150 nan 0.000 0.446 670 R N -0.436 120.129 120.500 0.108 0.000 2.117 670 R HA -0.112 4.225 4.340 -0.005 0.000 0.243 670 R C 1.652 178.006 176.300 0.091 0.000 1.143 670 R CA 1.843 57.999 56.100 0.094 0.000 0.968 670 R CB -0.297 30.057 30.300 0.089 0.000 0.863 670 R HN 0.551 nan 8.270 nan 0.000 0.444 671 L N -0.531 120.757 121.223 0.107 0.000 2.354 671 L HA 0.085 4.422 4.340 -0.005 0.000 0.212 671 L C 1.125 178.049 176.870 0.089 0.000 1.091 671 L CA 0.405 55.295 54.840 0.083 0.000 0.828 671 L CB 0.025 42.129 42.059 0.075 0.000 0.973 671 L HN 0.191 nan 8.230 nan 0.000 0.461 672 N N -1.980 116.815 118.700 0.159 0.000 2.159 672 N HA 0.118 4.855 4.740 -0.005 0.000 0.217 672 N C -0.275 175.198 175.510 -0.063 0.000 1.223 672 N CA 0.088 53.186 53.050 0.079 0.000 0.896 672 N CB 0.910 39.452 38.487 0.092 0.000 1.064 672 N HN 0.279 nan 8.380 nan 0.000 0.518 673 H N -0.997 118.083 119.070 0.017 0.000 2.834 673 H HA 0.258 4.812 4.556 -0.005 0.000 0.369 673 H C 0.945 176.283 175.328 0.017 0.000 1.174 673 H CA -0.948 55.109 56.048 0.014 0.000 1.165 673 H CB 1.448 31.218 29.762 0.012 0.000 1.820 673 H HN 0.056 nan 8.280 nan 0.000 0.558 674 C N -0.596 118.775 119.300 0.118 0.000 2.696 674 C HA 0.733 5.190 4.460 -0.005 0.000 0.264 674 C C 0.953 175.987 174.990 0.073 0.000 1.288 674 C CA 0.447 59.509 59.018 0.072 0.000 1.717 674 C CB -1.136 26.631 27.740 0.045 0.000 1.893 674 C HN 0.892 nan 8.230 nan 0.000 0.577 675 G N -0.133 108.725 108.800 0.095 0.000 2.356 675 G HA2 0.546 4.503 3.960 -0.005 0.000 0.294 675 G HA3 0.546 4.503 3.960 -0.005 0.000 0.294 675 G C -1.956 172.978 174.900 0.057 0.000 1.423 675 G CA -0.670 44.469 45.100 0.064 0.000 0.806 675 G HN 0.265 nan 8.290 nan 0.000 0.527 676 I N 0.295 120.883 120.570 0.030 0.000 2.499 676 I HA 0.444 4.611 4.170 -0.005 0.000 0.288 676 I C -0.548 175.572 176.117 0.004 0.000 1.048 676 I CA -1.091 60.213 61.300 0.008 0.000 1.062 676 I CB 2.352 40.349 38.000 -0.005 0.000 1.238 676 I HN 0.229 nan 8.210 nan 0.000 0.426 677 V N 7.165 127.082 119.914 0.005 0.000 2.370 677 V HA 0.484 4.601 4.120 -0.005 0.000 0.283 677 V C -0.252 175.822 176.094 -0.032 0.000 1.023 677 V CA -0.506 61.789 62.300 -0.008 0.000 0.857 677 V CB 1.947 33.796 31.823 0.044 0.000 0.985 677 V HN 0.534 nan 8.190 nan 0.000 0.443 678 I N 4.613 125.139 120.570 -0.072 0.000 2.499 678 I HA 0.520 4.687 4.170 -0.005 0.000 0.288 678 I C -0.846 175.184 176.117 -0.145 0.000 1.048 678 I CA -0.490 60.766 61.300 -0.074 0.000 1.062 678 I CB 1.898 39.871 38.000 -0.044 0.000 1.238 678 I HN 0.603 nan 8.210 nan 0.000 0.426 679 N N 9.070 127.705 118.700 -0.108 0.000 2.609 679 N HA 0.441 5.178 4.740 -0.005 0.000 0.234 679 N C -2.320 173.169 175.510 -0.035 0.000 1.001 679 N CA -2.429 50.539 53.050 -0.136 0.000 0.926 679 N CB 1.572 40.030 38.487 -0.047 0.000 1.130 679 N HN 0.310 nan 8.380 nan 0.000 0.510 680 P HA 0.121 nan 4.420 nan 0.000 0.241 680 P C 0.517 177.835 177.300 0.030 0.000 1.191 680 P CA 0.496 63.622 63.100 0.043 0.000 0.771 680 P CB 0.201 31.931 31.700 0.051 0.000 0.929 681 A N 0.855 123.692 122.820 0.027 0.000 5.481 681 A HA -0.334 3.983 4.320 -0.005 0.000 0.318 681 A C 2.068 179.621 177.584 -0.051 0.000 1.837 681 A CA 2.011 54.055 52.037 0.011 0.000 0.717 681 A CB -2.119 16.855 19.000 -0.044 0.000 1.349 681 A HN 0.271 nan 8.150 nan 0.000 0.388 682 A N -2.454 120.306 122.820 -0.100 0.000 2.024 682 A HA 0.014 4.331 4.320 -0.005 0.000 0.220 682 A C 1.834 179.422 177.584 0.007 0.000 1.164 682 A CA 2.267 54.297 52.037 -0.011 0.000 0.643 682 A CB -0.805 18.130 19.000 -0.110 0.000 0.806 682 A HN 0.966 nan 8.150 nan 0.000 0.451 683 Y N 0.341 120.657 120.300 0.026 0.000 2.571 683 Y HA -0.131 4.415 4.550 -0.007 0.000 0.294 683 Y C 2.735 178.639 175.900 0.006 0.000 1.141 683 Y CA 0.308 58.424 58.100 0.028 0.000 1.308 683 Y CB -0.119 38.344 38.460 0.006 0.000 1.002 683 Y HN 0.309 nan 8.280 nan 0.000 0.551 684 S N -0.591 115.105 115.700 -0.006 0.000 2.374 684 S HA -0.226 4.241 4.470 -0.005 0.000 0.227 684 S C 1.346 175.901 174.600 -0.075 0.000 1.037 684 S CA 1.549 59.668 58.200 -0.135 0.000 1.024 684 S CB -0.352 62.616 63.200 -0.388 0.000 0.861 684 S HN 0.585 nan 8.310 nan 0.000 0.456 685 H N 0.323 119.531 119.070 0.230 0.000 2.544 685 H HA 0.155 4.708 4.556 -0.005 0.000 0.269 685 H C 2.237 177.810 175.328 0.409 0.000 0.970 685 H CA 1.627 57.828 56.048 0.255 0.000 1.219 685 H CB -0.203 29.717 29.762 0.262 0.000 1.421 685 H HN 0.637 nan 8.280 nan 0.000 0.555 686 T N -3.475 111.374 114.554 0.492 0.000 2.958 686 T HA 0.109 4.456 4.350 -0.005 0.000 0.256 686 T C 0.946 175.804 174.700 0.264 0.000 0.983 686 T CA -0.161 62.196 62.100 0.428 0.000 0.924 686 T CB 0.066 69.122 68.868 0.313 0.000 1.136 686 T HN 0.044 nan 8.240 nan 0.000 0.506 687 S N 1.601 117.438 115.700 0.228 0.000 2.466 687 S HA 0.433 4.900 4.470 -0.005 0.000 0.313 687 S C 1.153 175.650 174.600 -0.173 0.000 1.078 687 S CA -0.621 57.565 58.200 -0.024 0.000 1.115 687 S CB 0.298 63.472 63.200 -0.042 0.000 1.006 687 S HN 0.236 nan 8.310 nan 0.000 0.487 688 V N 5.171 124.843 119.914 -0.403 0.000 2.626 688 V HA -0.126 3.991 4.120 -0.005 0.000 0.252 688 V C 2.696 178.672 176.094 -0.196 0.000 1.067 688 V CA 2.042 64.087 62.300 -0.425 0.000 1.081 688 V CB -1.200 30.343 31.823 -0.466 0.000 0.686 688 V HN 0.890 nan 8.190 nan 0.000 0.468 689 A N 0.092 122.812 122.820 -0.167 0.000 1.902 689 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 689 A C 2.185 179.706 177.584 -0.105 0.000 1.181 689 A CA 1.821 53.781 52.037 -0.128 0.000 0.623 689 A CB -0.442 18.466 19.000 -0.154 0.000 0.818 689 A HN 0.503 nan 8.150 nan 0.000 0.443 690 I N -0.862 119.645 120.570 -0.105 0.000 2.353 690 I HA -0.169 3.998 4.170 -0.005 0.000 0.248 690 I C 2.387 178.491 176.117 -0.022 0.000 1.119 690 I CA 0.836 62.096 61.300 -0.067 0.000 1.417 690 I CB -0.203 37.769 38.000 -0.047 0.000 1.078 690 I HN 0.416 nan 8.210 nan 0.000 0.421 691 L N 1.068 122.285 121.223 -0.011 0.000 1.990 691 L HA -0.283 4.054 4.340 -0.005 0.000 0.213 691 L C 1.928 178.806 176.870 0.013 0.000 1.072 691 L CA 2.135 56.987 54.840 0.020 0.000 0.755 691 L CB -0.894 41.190 42.059 0.042 0.000 0.889 691 L HN 0.166 nan 8.230 nan 0.000 0.432 692 D N -0.181 120.214 120.400 -0.009 0.000 2.149 692 D HA -0.151 4.486 4.640 -0.005 0.000 0.198 692 D C 2.193 178.518 176.300 0.041 0.000 0.990 692 D CA 1.544 55.550 54.000 0.009 0.000 0.839 692 D CB -0.246 40.549 40.800 -0.008 0.000 0.948 692 D HN 0.549 nan 8.370 nan 0.000 0.460 693 A N 0.453 123.297 122.820 0.041 0.000 1.902 693 A HA -0.123 4.193 4.320 -0.005 0.000 0.217 693 A C 2.372 180.010 177.584 0.089 0.000 1.181 693 A CA 0.936 53.032 52.037 0.098 0.000 0.623 693 A CB -0.775 18.219 19.000 -0.009 0.000 0.818 693 A HN 0.230 nan 8.150 nan 0.000 0.443 694 L N -0.245 121.006 121.223 0.047 0.000 2.083 694 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 694 L C 2.145 179.042 176.870 0.045 0.000 1.083 694 L CA 1.019 55.885 54.840 0.044 0.000 0.752 694 L CB -0.657 41.420 42.059 0.030 0.000 0.899 694 L HN 0.342 nan 8.230 nan 0.000 0.433 695 N N -0.224 118.501 118.700 0.042 0.000 2.272 695 N HA -0.159 4.578 4.740 -0.005 0.000 0.185 695 N C 1.904 177.434 175.510 0.034 0.000 1.014 695 N CA 1.869 54.940 53.050 0.036 0.000 0.870 695 N CB -0.379 38.127 38.487 0.032 0.000 0.975 695 N HN 0.460 nan 8.380 nan 0.000 0.433 696 T N -2.977 111.603 114.554 0.043 0.000 3.113 696 T HA -0.004 4.343 4.350 -0.005 0.000 0.263 696 T C 1.259 175.976 174.700 0.029 0.000 1.143 696 T CA 0.246 62.363 62.100 0.028 0.000 1.090 696 T CB -0.652 68.226 68.868 0.018 0.000 0.922 696 T HN 0.087 nan 8.240 nan 0.000 0.521 697 C N 3.555 122.880 119.300 0.042 0.000 2.874 697 C HA 0.273 4.730 4.460 -0.005 0.000 0.523 697 C C 0.401 175.409 174.990 0.030 0.000 1.234 697 C CA -1.603 57.440 59.018 0.041 0.000 1.485 697 C CB -2.134 25.636 27.740 0.049 0.000 1.916 697 C HN 0.501 nan 8.230 nan 0.000 0.630 698 D N 1.108 121.522 120.400 0.023 0.000 2.472 698 D HA 0.213 4.849 4.640 -0.005 0.000 0.248 698 D C 1.312 177.623 176.300 0.019 0.000 1.174 698 D CA 1.775 55.786 54.000 0.018 0.000 0.883 698 D CB 0.722 41.530 40.800 0.013 0.000 1.149 698 D HN 0.757 nan 8.370 nan 0.000 0.488 699 G N 2.011 110.822 108.800 0.018 0.000 2.234 699 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.260 699 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.260 699 G C 0.301 175.214 174.900 0.021 0.000 0.987 699 G CA 0.088 45.198 45.100 0.018 0.000 0.625 699 G HN 0.484 nan 8.290 nan 0.000 0.532 700 L N 3.382 124.620 121.223 0.026 0.000 2.331 700 L HA 0.601 4.938 4.340 -0.005 0.000 0.278 700 L C -1.563 175.322 176.870 0.026 0.000 1.106 700 L CA -2.243 52.615 54.840 0.030 0.000 0.824 700 L CB 0.457 42.539 42.059 0.038 0.000 1.142 700 L HN 0.024 nan 8.230 nan 0.000 0.443 701 P HA 0.197 nan 4.420 nan 0.000 0.276 701 P C -1.384 175.927 177.300 0.018 0.000 1.230 701 P CA -0.156 62.955 63.100 0.018 0.000 0.776 701 P CB 1.253 32.962 31.700 0.015 0.000 0.888 702 V N 3.752 123.672 119.914 0.011 0.000 2.623 702 V HA 0.330 4.446 4.120 -0.005 0.000 0.304 702 V C -0.103 175.988 176.094 -0.005 0.000 1.054 702 V CA -0.681 61.622 62.300 0.005 0.000 0.882 702 V CB 2.399 34.226 31.823 0.007 0.000 1.002 702 V HN 0.265 nan 8.190 nan 0.000 0.424 703 V N 3.480 123.384 119.914 -0.016 0.000 2.531 703 V HA 0.471 4.588 4.120 -0.005 0.000 0.301 703 V C -0.152 175.899 176.094 -0.072 0.000 1.034 703 V CA -0.646 61.635 62.300 -0.031 0.000 0.865 703 V CB 1.934 33.745 31.823 -0.020 0.000 0.995 703 V HN 0.959 nan 8.190 nan 0.000 0.424 704 E N 3.379 123.523 120.200 -0.094 0.000 2.227 704 E HA 0.620 4.967 4.350 -0.005 0.000 0.282 704 E C -1.563 174.875 176.600 -0.270 0.000 1.015 704 E CA -0.368 55.921 56.400 -0.185 0.000 0.823 704 E CB 1.784 31.393 29.700 -0.153 0.000 1.081 704 E HN 0.493 nan 8.360 nan 0.000 0.396 705 V N 5.244 124.902 119.914 -0.426 0.000 2.588 705 V HA 0.310 4.427 4.120 -0.005 0.000 0.304 705 V C -0.790 174.922 176.094 -0.636 0.000 1.042 705 V CA -0.844 61.172 62.300 -0.474 0.000 0.877 705 V CB 1.788 33.264 31.823 -0.578 0.000 0.996 705 V HN 0.696 nan 8.190 nan 0.000 0.425 706 H N 4.593 123.599 119.070 -0.107 0.000 2.547 706 H HA 0.498 5.052 4.556 -0.004 0.000 0.342 706 H C 0.759 176.082 175.328 -0.009 0.000 1.048 706 H CA -0.569 55.454 56.048 -0.041 0.000 1.204 706 H CB 2.506 32.255 29.762 -0.022 0.000 1.493 706 H HN 0.498 nan 8.280 nan 0.000 0.511 707 I N 1.112 121.792 120.570 0.183 0.000 2.252 707 I HA -0.176 3.991 4.170 -0.005 0.000 0.245 707 I C 1.238 177.428 176.117 0.122 0.000 1.102 707 I CA 0.943 62.352 61.300 0.182 0.000 1.385 707 I CB 0.045 38.237 38.000 0.321 0.000 1.064 707 I HN 0.381 nan 8.210 nan 0.000 0.414 708 S N 1.013 116.780 115.700 0.113 0.000 2.646 708 S HA 0.183 4.650 4.470 -0.005 0.000 0.276 708 S C 0.057 174.642 174.600 -0.025 0.000 1.222 708 S CA -0.758 57.411 58.200 -0.053 0.000 1.014 708 S CB 1.443 64.527 63.200 -0.193 0.000 0.991 708 S HN 0.200 nan 8.310 nan 0.000 0.533 709 N N 1.629 120.290 118.700 -0.065 0.000 2.482 709 N HA 0.107 4.844 4.740 -0.005 0.000 0.242 709 N C 1.141 176.552 175.510 -0.164 0.000 1.100 709 N CA -0.842 52.176 53.050 -0.054 0.000 0.946 709 N CB -0.278 38.202 38.487 -0.013 0.000 1.227 709 N HN 0.793 nan 8.380 nan 0.000 0.508 710 I N 0.526 120.914 120.570 -0.303 0.000 2.530 710 I HA -0.193 3.974 4.170 -0.005 0.000 0.257 710 I C 0.884 176.655 176.117 -0.577 0.000 1.179 710 I CA 1.142 62.179 61.300 -0.439 0.000 1.440 710 I CB -0.317 37.360 38.000 -0.539 0.000 1.087 710 I HN 0.377 nan 8.210 nan 0.000 0.440 711 H N 1.446 120.309 119.070 -0.344 0.000 2.546 711 H HA 0.053 4.604 4.556 -0.008 0.000 0.277 711 H C 1.234 176.259 175.328 -0.505 0.000 1.004 711 H CA 0.887 56.558 56.048 -0.627 0.000 1.231 711 H CB -0.025 29.517 29.762 -0.365 0.000 1.382 711 H HN 0.668 nan 8.280 nan 0.000 0.580 712 Q N 0.187 119.878 119.800 -0.181 0.000 2.282 712 Q HA 0.167 4.504 4.340 -0.005 0.000 0.206 712 Q C 0.698 176.675 176.000 -0.038 0.000 0.878 712 Q CA -0.100 55.659 55.803 -0.073 0.000 0.944 712 Q CB 1.144 29.848 28.738 -0.057 0.000 1.100 712 Q HN 0.319 nan 8.270 nan 0.000 0.509 713 R N 0.442 120.911 120.500 -0.053 0.000 2.936 713 R HA 0.282 4.618 4.340 -0.005 0.000 0.218 713 R C -0.348 175.933 176.300 -0.033 0.000 1.528 713 R CA -0.870 55.192 56.100 -0.064 0.000 1.005 713 R CB 0.422 30.633 30.300 -0.149 0.000 2.099 713 R HN -0.022 nan 8.270 nan 0.000 0.527 714 E N 1.728 121.790 120.200 -0.230 0.000 2.413 714 E HA -0.016 4.331 4.350 -0.005 0.000 0.263 714 E C -1.889 174.403 176.600 -0.513 0.000 1.015 714 E CA -0.876 55.311 56.400 -0.355 0.000 0.916 714 E CB 0.140 29.552 29.700 -0.481 0.000 0.947 714 E HN 0.240 nan 8.360 nan 0.000 0.440 715 P HA -0.207 nan 4.420 nan 0.000 0.216 715 P C 0.856 177.881 177.300 -0.459 0.000 1.150 715 P CA 1.186 63.837 63.100 -0.749 0.000 0.843 715 P CB -0.056 31.410 31.700 -0.389 0.000 0.787 716 F N -0.748 119.060 119.950 -0.237 0.000 2.365 716 F HA 0.005 4.525 4.527 -0.011 0.000 0.300 716 F C 1.701 177.331 175.800 -0.284 0.000 1.090 716 F CA 0.729 58.618 58.000 -0.185 0.000 1.408 716 F CB -1.210 37.708 39.000 -0.136 0.000 1.060 716 F HN -0.237 nan 8.300 nan 0.000 0.534 717 R N -0.157 119.815 120.500 -0.879 0.000 2.299 717 R HA 0.033 4.369 4.340 -0.005 0.000 0.197 717 R C 1.569 177.684 176.300 -0.310 0.000 0.971 717 R CA 0.625 56.156 56.100 -0.948 0.000 1.030 717 R CB -0.714 29.076 30.300 -0.849 0.000 0.932 717 R HN 0.567 nan 8.270 nan 0.000 0.477 718 H N -0.998 117.899 119.070 -0.287 0.000 2.491 718 H HA -0.050 4.505 4.556 -0.001 0.000 0.290 718 H C 0.617 175.943 175.328 -0.003 0.000 1.050 718 H CA 0.466 56.430 56.048 -0.140 0.000 1.309 718 H CB 0.220 29.966 29.762 -0.027 0.000 1.392 718 H HN 0.158 nan 8.280 nan 0.000 0.554 719 H N 0.471 119.596 119.070 0.092 0.000 2.472 719 H HA 0.306 4.864 4.556 0.003 0.000 0.338 719 H C -1.063 174.339 175.328 0.124 0.000 1.133 719 H CA -0.294 55.794 56.048 0.066 0.000 1.216 719 H CB 2.047 31.797 29.762 -0.021 0.000 1.497 719 H HN 0.007 nan 8.280 nan 0.000 0.500 720 S N 4.514 119.761 115.700 -0.754 0.000 2.647 720 S HA 0.205 4.672 4.470 -0.005 0.000 0.300 720 S C 0.122 174.311 174.600 -0.685 0.000 1.129 720 S CA -0.650 57.219 58.200 -0.552 0.000 1.029 720 S CB 0.493 63.606 63.200 -0.144 0.000 1.007 720 S HN 0.644 nan 8.310 nan 0.000 0.484 721 Y N 3.181 123.285 120.300 -0.328 0.000 2.274 721 Y HA -0.119 4.427 4.550 -0.005 0.000 0.290 721 Y C 2.364 178.239 175.900 -0.041 0.000 1.145 721 Y CA 1.329 59.387 58.100 -0.070 0.000 1.203 721 Y CB -0.045 38.457 38.460 0.070 0.000 0.984 721 Y HN 0.601 nan 8.280 nan 0.000 0.533 722 V N -1.110 118.867 119.914 0.105 0.000 2.490 722 V HA -0.280 3.837 4.120 -0.005 0.000 0.250 722 V C 1.986 178.103 176.094 0.040 0.000 1.061 722 V CA 2.056 64.396 62.300 0.066 0.000 1.064 722 V CB -0.635 31.211 31.823 0.040 0.000 0.670 722 V HN 0.336 nan 8.190 nan 0.000 0.461 723 S N -0.520 115.190 115.700 0.017 0.000 2.474 723 S HA -0.167 4.300 4.470 -0.005 0.000 0.235 723 S C 1.830 176.450 174.600 0.033 0.000 0.997 723 S CA 0.768 58.981 58.200 0.021 0.000 0.949 723 S CB -0.241 62.969 63.200 0.018 0.000 0.766 723 S HN 0.693 nan 8.310 nan 0.000 0.517 724 Q N 0.331 120.162 119.800 0.052 0.000 2.364 724 Q HA -0.010 4.326 4.340 -0.005 0.000 0.207 724 Q C 2.171 178.207 176.000 0.061 0.000 0.970 724 Q CA 0.879 56.726 55.803 0.073 0.000 0.888 724 Q CB -0.010 28.803 28.738 0.126 0.000 0.951 724 Q HN 0.260 nan 8.270 nan 0.000 0.469 725 R N 0.443 120.975 120.500 0.052 0.000 2.276 725 R HA 0.232 4.569 4.340 -0.005 0.000 0.195 725 R C -0.108 176.208 176.300 0.027 0.000 0.908 725 R CA 0.653 56.776 56.100 0.040 0.000 1.083 725 R CB -0.087 30.238 30.300 0.041 0.000 1.182 725 R HN 0.045 nan 8.270 nan 0.000 0.608 726 A N 1.753 124.586 122.820 0.022 0.000 2.567 726 A HA 0.025 4.342 4.320 -0.005 0.000 0.240 726 A C 0.251 177.841 177.584 0.010 0.000 1.053 726 A CA 0.454 52.497 52.037 0.009 0.000 0.755 726 A CB 0.038 19.036 19.000 -0.004 0.000 0.978 726 A HN 0.502 nan 8.150 nan 0.000 0.507 727 D N 2.198 122.601 120.400 0.007 0.000 2.097 727 D HA -0.037 4.599 4.640 -0.005 0.000 0.197 727 D C 1.062 177.363 176.300 0.002 0.000 0.984 727 D CA 1.936 55.939 54.000 0.006 0.000 0.826 727 D CB 0.073 40.875 40.800 0.004 0.000 0.973 727 D HN 0.671 nan 8.370 nan 0.000 0.460 728 G N -0.033 108.765 108.800 -0.002 0.000 2.452 728 G HA2 0.501 4.458 3.960 -0.005 0.000 0.324 728 G HA3 0.501 4.458 3.960 -0.005 0.000 0.324 728 G C -1.055 173.842 174.900 -0.005 0.000 1.214 728 G CA -0.325 44.772 45.100 -0.004 0.000 0.947 728 G HN -0.039 nan 8.290 nan 0.000 0.478 729 V N 1.505 121.423 119.914 0.007 0.000 2.577 729 V HA 0.513 4.630 4.120 -0.005 0.000 0.303 729 V C -0.537 175.581 176.094 0.040 0.000 1.042 729 V CA -0.686 61.624 62.300 0.016 0.000 0.872 729 V CB 1.770 33.627 31.823 0.057 0.000 0.998 729 V HN 0.576 nan 8.190 nan 0.000 0.423 730 V N 3.779 123.709 119.914 0.027 0.000 2.444 730 V HA 0.903 5.020 4.120 -0.005 0.000 0.294 730 V C 0.113 176.259 176.094 0.086 0.000 1.022 730 V CA -0.340 62.002 62.300 0.071 0.000 0.850 730 V CB 1.698 33.578 31.823 0.095 0.000 0.992 730 V HN 1.033 nan 8.190 nan 0.000 0.426 731 A N 3.096 125.998 122.820 0.137 0.000 2.414 731 A HA 0.805 5.122 4.320 -0.005 0.000 0.306 731 A C 0.775 178.430 177.584 0.117 0.000 1.054 731 A CA 0.003 52.137 52.037 0.162 0.000 0.724 731 A CB 1.621 20.745 19.000 0.206 0.000 1.267 731 A HN 2.041 nan 8.150 nan 0.000 0.418 732 G N -0.204 108.648 108.800 0.088 0.000 2.148 732 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.254 732 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.254 732 G C 0.685 175.620 174.900 0.058 0.000 0.981 732 G CA 0.482 45.613 45.100 0.051 0.000 0.670 732 G HN 1.230 nan 8.290 nan 0.000 0.528 733 C N 1.247 120.591 119.300 0.074 0.000 2.614 733 C HA 0.596 5.053 4.460 -0.005 0.000 0.299 733 C C 2.069 177.063 174.990 0.007 0.000 1.293 733 C CA 0.390 59.450 59.018 0.070 0.000 1.713 733 C CB -1.513 26.305 27.740 0.130 0.000 1.890 733 C HN 1.910 nan 8.230 nan 0.000 0.602 734 G N 1.308 110.126 108.800 0.029 0.000 2.641 734 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.254 734 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.254 734 G C 0.819 175.766 174.900 0.078 0.000 1.315 734 G CA 0.516 45.645 45.100 0.048 0.000 0.907 734 G HN 0.982 nan 8.290 nan 0.000 0.572 735 V N -2.074 117.911 119.914 0.118 0.000 2.720 735 V HA -0.092 4.025 4.120 -0.005 0.000 0.256 735 V C 2.510 178.680 176.094 0.127 0.000 1.082 735 V CA 2.955 65.389 62.300 0.223 0.000 1.101 735 V CB -0.715 31.181 31.823 0.122 0.000 0.693 735 V HN 0.887 nan 8.190 nan 0.000 0.479 736 Q N 1.262 121.022 119.800 -0.067 0.000 2.308 736 Q HA -0.133 4.204 4.340 -0.005 0.000 0.209 736 Q C 2.137 177.799 176.000 -0.562 0.000 0.985 736 Q CA 1.801 57.417 55.803 -0.311 0.000 0.881 736 Q CB -0.624 27.875 28.738 -0.398 0.000 0.917 736 Q HN 0.761 nan 8.270 nan 0.000 0.443 737 G N -0.451 108.158 108.800 -0.318 0.000 2.450 737 G HA2 -0.273 3.683 3.960 -0.005 0.000 0.220 737 G HA3 -0.273 3.683 3.960 -0.005 0.000 0.220 737 G C 0.773 175.570 174.900 -0.172 0.000 1.130 737 G CA 0.821 45.782 45.100 -0.231 0.000 0.760 737 G HN 0.427 nan 8.290 nan 0.000 0.557 738 Y N 0.379 120.634 120.300 -0.075 0.000 2.165 738 Y HA -0.117 4.430 4.550 -0.005 0.000 0.286 738 Y C 3.026 178.926 175.900 0.000 0.000 1.155 738 Y CA 1.041 59.138 58.100 -0.004 0.000 1.164 738 Y CB -0.372 38.111 38.460 0.039 0.000 0.978 738 Y HN 0.065 nan 8.280 nan 0.000 0.513 739 V N -0.540 119.419 119.914 0.076 0.000 2.427 739 V HA -0.297 3.820 4.120 -0.005 0.000 0.248 739 V C 2.040 178.235 176.094 0.169 0.000 1.051 739 V CA 1.659 64.001 62.300 0.071 0.000 1.048 739 V CB -0.846 30.969 31.823 -0.014 0.000 0.666 739 V HN 0.401 nan 8.190 nan 0.000 0.456 740 F N 0.939 120.919 119.950 0.051 0.000 2.126 740 F HA -0.145 4.378 4.527 -0.006 0.000 0.299 740 F C 2.532 178.327 175.800 -0.010 0.000 1.096 740 F CA 0.951 58.957 58.000 0.010 0.000 1.255 740 F CB -0.831 38.169 39.000 -0.001 0.000 0.997 740 F HN 0.301 nan 8.300 nan 0.000 0.479 741 G N 0.205 109.106 108.800 0.168 0.000 2.446 741 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.217 741 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.217 741 G C 1.664 176.608 174.900 0.073 0.000 1.168 741 G CA 1.159 46.306 45.100 0.078 0.000 0.771 741 G HN 0.217 nan 8.290 nan 0.000 0.551 742 V N 0.681 120.654 119.914 0.098 0.000 2.343 742 V HA -0.163 3.953 4.120 -0.005 0.000 0.247 742 V C 2.679 178.777 176.094 0.007 0.000 1.051 742 V CA 2.224 64.572 62.300 0.081 0.000 1.036 742 V CB -0.478 31.422 31.823 0.128 0.000 0.654 742 V HN 0.477 nan 8.190 nan 0.000 0.451 743 E N -0.271 119.927 120.200 -0.004 0.000 2.110 743 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 743 E C 2.389 178.916 176.600 -0.122 0.000 0.988 743 E CA 1.168 57.468 56.400 -0.168 0.000 0.804 743 E CB -0.126 29.544 29.700 -0.050 0.000 0.745 743 E HN 0.322 nan 8.360 nan 0.000 0.458 744 R N 0.879 121.359 120.500 -0.032 0.000 2.073 744 R HA -0.093 4.243 4.340 -0.005 0.000 0.229 744 R C 1.981 178.264 176.300 -0.028 0.000 1.120 744 R CA 1.008 57.089 56.100 -0.031 0.000 0.967 744 R CB -0.342 29.953 30.300 -0.009 0.000 0.862 744 R HN 0.082 nan 8.270 nan 0.000 0.436 745 I N 0.901 121.464 120.570 -0.012 0.000 2.179 745 I HA -0.157 4.010 4.170 -0.005 0.000 0.242 745 I C 2.206 178.316 176.117 -0.011 0.000 1.088 745 I CA 1.625 62.925 61.300 0.000 0.000 1.357 745 I CB -1.595 36.418 38.000 0.022 0.000 1.051 745 I HN 0.275 nan 8.210 nan 0.000 0.409 746 A N 0.634 123.430 122.820 -0.039 0.000 1.933 746 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 746 A C 2.522 180.081 177.584 -0.043 0.000 1.175 746 A CA 1.958 53.968 52.037 -0.044 0.000 0.628 746 A CB -0.749 18.180 19.000 -0.119 0.000 0.814 746 A HN 0.420 nan 8.150 nan 0.000 0.444 747 A N -0.745 122.037 122.820 -0.063 0.000 1.968 747 A HA 0.109 4.425 4.320 -0.005 0.000 0.217 747 A C 2.103 179.676 177.584 -0.018 0.000 1.169 747 A CA 1.322 53.335 52.037 -0.039 0.000 0.638 747 A CB -0.367 18.604 19.000 -0.048 0.000 0.812 747 A HN 0.461 nan 8.150 nan 0.000 0.446 748 L N -1.477 119.737 121.223 -0.014 0.000 2.249 748 L HA 0.036 4.373 4.340 -0.005 0.000 0.207 748 L C 2.937 179.809 176.870 0.003 0.000 1.090 748 L CA 0.739 55.576 54.840 -0.004 0.000 0.802 748 L CB -0.313 41.744 42.059 -0.002 0.000 0.947 748 L HN 0.402 nan 8.230 nan 0.000 0.453 749 A N 0.403 123.227 122.820 0.006 0.000 1.929 749 A HA 0.085 4.402 4.320 -0.005 0.000 0.216 749 A C 1.640 179.231 177.584 0.012 0.000 1.176 749 A CA 0.886 52.931 52.037 0.013 0.000 0.628 749 A CB -1.058 17.954 19.000 0.019 0.000 0.816 749 A HN 0.347 nan 8.150 nan 0.000 0.444 750 G N 0.000 108.806 108.800 0.010 0.000 5.446 750 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 750 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 750 G CA 0.000 45.107 45.100 0.011 0.000 0.502 750 G HN 0.000 nan 8.290 nan 0.000 0.925